data_global #============================================================================== # 1. SUBMISSION DETAILS #============================================================================== _publ_contact_author_name 'Linxtl User' _publ_contact_author_address ; Universit\'e de Montr\'eal D\'epartement de Chimie C.P. 6128, Succ. Centre-ville Montr\'eal, Qu\'ebec Canada, H3C 3J7 ; _publ_contact_author_phone '1-111-111-1111' _publ_contact_author_fax '1-111-111-1111' _publ_contact_author_email 'linxtl.user@user.com' #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) #============================================================================== _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST #============================================================================== _publ_requested_journal ; To be determined ; _publ_section_title ; Structure of Linxtl compound ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'linxtl, user' ; D\'epartement de Chimie Universit\'e de Montr\'eal C.P. 6128, Succ. Centre-ville, Montr\'eal, Qu\'ebec Canada H3C 3J7 ; 'linxtl, user' ; D\'epartement de Chimie Universit\'e de Montr\'eal C.P. 6128, Succ. Centre-ville, Montr\'eal, Qu\'ebec Canada H3C 3J7 ; #============================================================================== # 4. TEXT #============================================================================== _publ_section_abstract ; Here should be written a short abstract ; _publ_section_comment ; Here should be written the text of the article ; _publ_section_exptl_prep ; Small details about the preparation of the compound. ; _publ_section_exptl_refinement ; All non-H atoms were refined by full-matrix least-squares with anisotropic displacement parameters. The H atoms were generated geometrically (C-H 0.93 to 0.98, N-H 0.86 and O-H 0.82\%A) and were included in the refinement in the riding model approximation; their temperature factors were set to 1.5 times those of the equivalent isotropic temperature factors of the parent site (methyl) and 1.2 times for others. A final verification of possible voids was performed using the VOID routine of the PLATON program (Spek, 2000). ; _publ_section_figure_captions ; Fig 1 Ortep view of the title compound. Thermal ellipsoids are shown at 30% probability levels. ; _publ_section_table_legends ; Table 1. Selected geometric parameters (\%A, \%) for the title compound. ; _publ_section_references ; Bruker (1997). SHELXTL (1997). Release 5.10; The Complete Software Package for Single Crystal Structure Determination. Bruker AXS Inc., Madison, USA. Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, USA. Bruker (1999b). SMART Release 5.059; Bruker Molecular Analysis Research Tool, Bruker AXS Inc., Madison, USA. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Flack, H. D. and Schwarzenbach, D. (1988). Acta Cryst. A44, 499-506. Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure solution. University of G\"ottingen, Germany. Sheldrick, G. M. (1996). SADABS, Bruker Area Detector Absorption Corrections. Bruker AXS Inc., Madison, USA. Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany. Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany. Spek, A. L. (2000). PLATON, 2000 version; Molecular Geometry Program, University of Utrecht, Utrecht, Holland. ; _publ_section_acknowledgements ; We are grateful to the Natural Sciences and Engineering Research Council of Canada and the Minist\`ere de l'Education du Qu\'ebec for financial support. ; data_mo_CGDippSiOSiNiP7_0m _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H81 N4 Ni O P7 Si5 [+ solvent]' _chemical_formula_sum 'C45 H81 N4 Ni O P7 Si5' _chemical_formula_weight 1110.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.0125(8) _cell_length_b 27.0370(14) _cell_length_c 34.6364(16) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 14995.1(13) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9940 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 26.53 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Orange' _exptl_crystal_density_meas '?' _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 0.983 _exptl_crystal_F_000 4720 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.03 _exptl_absorpt_coefficient_mu 0.516 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6405 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 84248 _diffrn_reflns_av_unetI/netI 0.1047 _diffrn_reflns_av_R_equivalents 0.1665 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.591 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_full 24.999 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_point_group_measured_fraction_full 0.985 _reflns_number_total 13013 _reflns_number_gt 8626 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'LinXTL v. 5.9.1 (Spasyuk, 2009)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+55.8672P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 13013 _refine_ls_number_parameters 601 _refine_ls_number_restraints 558 _refine_ls_R_factor_all 0.1208 _refine_ls_R_factor_gt 0.0773 _refine_ls_wR_factor_ref 0.1910 _refine_ls_wR_factor_gt 0.1696 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6354(3) 0.77912(19) 0.43339(14) 0.0148(11) Uani 1 1 d . U . . . C2 C 0.7244(4) 0.7893(2) 0.48439(15) 0.0257(14) Uani 1 1 d . U . . . H2 H 0.7692 0.8005 0.4991 0.031 Uiso 1 1 calc R U . . . C3 C 0.6660(4) 0.7585(2) 0.49569(15) 0.0260(13) Uani 1 1 d . U . . . H3 H 0.6616 0.7436 0.5198 0.031 Uiso 1 1 calc R U . . . C4 C 0.5352(4) 0.7230(2) 0.46633(17) 0.0196(12) Uani 1 1 d . U . . . C5 C 0.5879(4) 0.6457(2) 0.52909(17) 0.0323(15) Uani 1 1 d . U . . . H5A H 0.5796 0.6120 0.5370 0.048 Uiso 1 1 calc R U . . . H5B H 0.5641 0.6675 0.5480 0.048 Uiso 1 1 calc R U . . . H5C H 0.6466 0.6522 0.5268 0.048 Uiso 1 1 calc R U . . . C6 C 0.4245(4) 0.6394(2) 0.4858(2) 0.0335(15) Uani 1 1 d . U . . . H6A H 0.3949 0.6524 0.4639 0.050 Uiso 1 1 calc R U . . . H6B H 0.4017 0.6532 0.5091 0.050 Uiso 1 1 calc R U . . . H6C H 0.4188 0.6040 0.4864 0.050 Uiso 1 1 calc R U . . . C7 C 0.7639(4) 0.8352(2) 0.42614(15) 0.0219(12) Uani 1 1 d . U . . . C8 C 0.8306(4) 0.8148(2) 0.40580(15) 0.0236(12) Uani 1 1 d . U . . . C9 C 0.8908(4) 0.8469(3) 0.39137(16) 0.0335(14) Uani 1 1 d . U . . . H9 H 0.9366 0.8343 0.3781 0.040 Uiso 1 1 calc R U . . . C10 C 0.8834(4) 0.8980(3) 0.39654(19) 0.0398(16) Uani 1 1 d . U . . . H10 H 0.9241 0.9190 0.3867 0.048 Uiso 1 1 calc R U . . . C11 C 0.8168(4) 0.9172(3) 0.41601(19) 0.0369(15) Uani 1 1 d . U . . . H11 H 0.8121 0.9512 0.4190 0.044 Uiso 1 1 calc R U . . . C12 C 0.7552(4) 0.8860(2) 0.43161(16) 0.0247(12) Uani 1 1 d . U . . . C13 C 0.8436(4) 0.7594(2) 0.40242(17) 0.0307(14) Uani 1 1 d . U . . . H13 H 0.7891 0.7436 0.4062 0.037 Uiso 1 1 calc R U . . . C14 C 0.8759(5) 0.7436(3) 0.36309(19) 0.0484(19) Uani 1 1 d . U . . . H14A H 0.8459 0.7610 0.3433 0.073 Uiso 1 1 calc R U . . . H14B H 0.8677 0.7087 0.3599 0.073 Uiso 1 1 calc R U . . . H14C H 0.9343 0.7512 0.3612 0.073 Uiso 1 1 calc R U . . . C15 C 0.9016(6) 0.7402(3) 0.4339(2) 0.060(2) Uani 1 1 d . U . . . H15A H 0.9544 0.7568 0.4322 0.090 Uiso 1 1 calc R U . . . H15B H 0.9098 0.7053 0.4305 0.090 Uiso 1 1 calc R U . . . H15C H 0.8771 0.7463 0.4587 0.090 Uiso 1 1 calc R U . . . C16 C 0.6871(4) 0.9091(2) 0.45710(18) 0.0301(14) Uani 1 1 d . U . . . H16 H 0.6441 0.8840 0.4619 0.036 Uiso 1 1 calc R U . . . C17 C 0.7228(4) 0.9254(3) 0.49548(19) 0.0426(18) Uani 1 1 d . U . . . H17A H 0.7455 0.8972 0.5088 0.064 Uiso 1 1 calc R U . . . H17B H 0.6794 0.9400 0.5108 0.064 Uiso 1 1 calc R U . . . H17C H 0.7662 0.9493 0.4912 0.064 Uiso 1 1 calc R U . . . C18 C 0.6458(4) 0.9536(2) 0.43649(19) 0.0376(16) Uani 1 1 d . U . . . H18A H 0.6011 0.9661 0.4521 0.056 Uiso 1 1 calc R U . . . H18B H 0.6241 0.9431 0.4120 0.056 Uiso 1 1 calc R U . . . H18C H 0.6867 0.9791 0.4325 0.056 Uiso 1 1 calc R U . . . C19 C 0.6212(4) 0.7384(2) 0.35058(14) 0.0194(12) Uani 1 1 d . U . . . C20 C 0.7071(4) 0.6814(2) 0.32180(16) 0.0326(15) Uani 1 1 d . U . . . H20 H 0.7415 0.6540 0.3187 0.039 Uiso 1 1 calc R U . . . C21 C 0.6844(4) 0.7138(2) 0.29472(16) 0.0317(15) Uani 1 1 d . U . . . H21 H 0.7013 0.7135 0.2690 0.038 Uiso 1 1 calc R U . . . C22 C 0.6772(4) 0.6705(2) 0.39260(15) 0.0247(13) Uani 1 1 d . U . . . H22A H 0.6731 0.6944 0.4134 0.030 Uiso 1 1 calc R U . . . H22B H 0.7328 0.6563 0.3936 0.030 Uiso 1 1 calc R U . . . C23 C 0.5035(4) 0.6298(3) 0.37387(19) 0.0431(17) Uani 1 1 d . U . . . H23A H 0.4595 0.6091 0.3834 0.065 Uiso 1 1 calc R U . . . H23B H 0.5142 0.6220 0.3473 0.065 Uiso 1 1 calc R U . . . H23C H 0.4871 0.6639 0.3760 0.065 Uiso 1 1 calc R U . . . C24 C 0.6475(5) 0.5581(2) 0.39228(19) 0.0396(17) Uani 1 1 d . U . . . H24A H 0.6949 0.5533 0.4088 0.059 Uiso 1 1 calc R U . . . H24B H 0.6650 0.5570 0.3658 0.059 Uiso 1 1 calc R U . . . H24C H 0.6072 0.5325 0.3969 0.059 Uiso 1 1 calc R U . . . C25 C 0.5885(4) 0.7853(2) 0.28896(15) 0.0260(12) Uani 1 1 d . U . . . C26 C 0.5276(4) 0.7685(3) 0.26206(16) 0.0343(14) Uani 1 1 d . U . . . C27 C 0.4881(4) 0.8044(3) 0.23989(17) 0.0396(16) Uani 1 1 d . U . . . H27 H 0.4489 0.7946 0.2216 0.048 Uiso 1 1 calc R U . . . C28 C 0.5052(5) 0.8535(3) 0.24422(19) 0.0480(18) Uani 1 1 d . U . . . H28 H 0.4761 0.8767 0.2296 0.058 Uiso 1 1 calc R U . . . C29 C 0.5663(4) 0.8695(3) 0.27047(18) 0.0395(16) Uani 1 1 d . U . . . H29 H 0.5778 0.9031 0.2731 0.047 Uiso 1 1 calc R U . . . C30 C 0.6099(4) 0.8348(2) 0.29280(15) 0.0301(13) Uani 1 1 d . U . . . C31 C 0.6793(5) 0.8518(3) 0.31896(18) 0.0370(15) Uani 1 1 d . U . . . C32 C 0.7639(4) 0.8455(3) 0.29966(19) 0.050(2) Uani 1 1 d . U . . . H32A H 0.7712 0.8116 0.2922 0.075 Uiso 1 1 calc R U . . . H32B H 0.8072 0.8548 0.3174 0.075 Uiso 1 1 calc R U . . . H32C H 0.7667 0.8662 0.2772 0.075 Uiso 1 1 calc R U . . . C33 C 0.6708(5) 0.9044(3) 0.3332(2) 0.053(2) Uani 1 1 d . U . . . H33A H 0.6746 0.9267 0.3117 0.080 Uiso 1 1 calc R U . . . H33B H 0.7147 0.9114 0.3512 0.080 Uiso 1 1 calc R U . . . H33C H 0.6177 0.9084 0.3456 0.080 Uiso 1 1 calc R U . . . C34 C 0.5051(4) 0.7142(3) 0.25636(17) 0.0379(15) Uani 1 1 d . U . . . H34 H 0.5270 0.6955 0.2784 0.045 Uiso 1 1 calc R U . . . C35 C 0.4108(4) 0.7064(3) 0.2548(2) 0.056(2) Uani 1 1 d . U . . . H35A H 0.3842 0.7270 0.2737 0.084 Uiso 1 1 calc R U . . . H35B H 0.3982 0.6723 0.2600 0.084 Uiso 1 1 calc R U . . . H35C H 0.3906 0.7150 0.2295 0.084 Uiso 1 1 calc R U . . . C36 C 0.5439(5) 0.6928(3) 0.2194(2) 0.057(2) Uani 1 1 d . U . . . H36A H 0.5395 0.6574 0.2198 0.086 Uiso 1 1 calc R U . . . H36B H 0.6017 0.7021 0.2180 0.086 Uiso 1 1 calc R U . . . H36C H 0.5148 0.7054 0.1973 0.086 Uiso 1 1 calc R U . . . C37 C 0.2422(5) 0.6481(3) 0.4140(2) 0.053(2) Uani 1 1 d . U . . . H37A H 0.2402 0.6610 0.4398 0.079 Uiso 1 1 calc R U . . . H37B H 0.2906 0.6275 0.4112 0.079 Uiso 1 1 calc R U . . . H37C H 0.1929 0.6290 0.4091 0.079 Uiso 1 1 calc R U . . . C38 C 0.2693(5) 0.6720(3) 0.33123(19) 0.0481(19) Uani 1 1 d . U . . . H38A H 0.2286 0.6468 0.3261 0.072 Uiso 1 1 calc R U . . . H38B H 0.3241 0.6577 0.3312 0.072 Uiso 1 1 calc R U . . . H38C H 0.2661 0.6971 0.3116 0.072 Uiso 1 1 calc R U . . . C39 C 0.1443(4) 0.7305(3) 0.3801(2) 0.0467(18) Uani 1 1 d . U . . . H39A H 0.1015 0.7058 0.3827 0.070 Uiso 1 1 calc R U . . . H39B H 0.1360 0.7485 0.3565 0.070 Uiso 1 1 calc R U . . . H39C H 0.1417 0.7529 0.4015 0.070 Uiso 1 1 calc R U . . . C40 C 0.2358(5) 0.8085(3) 0.30427(18) 0.0447(18) Uani 1 1 d . U . . . H40A H 0.2307 0.7788 0.3193 0.067 Uiso 1 1 calc R U . . . H40B H 0.2910 0.8104 0.2936 0.067 Uiso 1 1 calc R U . . . H40C H 0.1956 0.8079 0.2837 0.067 Uiso 1 1 calc R U . . . C41 C 0.2370(5) 0.9197(3) 0.3059(2) 0.056(2) Uani 1 1 d . U . . . H41A H 0.2952 0.9212 0.2994 0.084 Uiso 1 1 calc R U . . . H41B H 0.2218 0.9486 0.3203 0.084 Uiso 1 1 calc R U . . . H41C H 0.2044 0.9183 0.2826 0.084 Uiso 1 1 calc R U . . . C42 C 0.1083(4) 0.8673(3) 0.3550(2) 0.052(2) Uani 1 1 d . U . . . H42A H 0.0690 0.8617 0.3346 0.078 Uiso 1 1 calc R U . . . H42B H 0.0993 0.8996 0.3658 0.078 Uiso 1 1 calc R U . . . H42C H 0.1007 0.8427 0.3747 0.078 Uiso 1 1 calc R U . . . C43 C 0.2957(5) 0.8991(4) 0.5163(3) 0.076(3) Uani 1 1 d . U . . . H43A H 0.2931 0.8683 0.5300 0.113 Uiso 1 1 calc R U . . . H43B H 0.2487 0.9016 0.4992 0.113 Uiso 1 1 calc R U . . . H43C H 0.2945 0.9260 0.5344 0.113 Uiso 1 1 calc R U . . . C44 C 0.3943(6) 0.9580(3) 0.4565(2) 0.065(2) Uani 1 1 d . U . . . H44A H 0.4034 0.9868 0.4722 0.097 Uiso 1 1 calc R U . . . H44B H 0.3414 0.9608 0.4436 0.097 Uiso 1 1 calc R U . . . H44C H 0.4380 0.9554 0.4376 0.097 Uiso 1 1 calc R U . . . C45 C 0.4838(5) 0.9058(3) 0.5218(2) 0.051(2) Uani 1 1 d . U . . . H45A H 0.5353 0.9042 0.5077 0.076 Uiso 1 1 calc R U . . . H45B H 0.4812 0.8787 0.5397 0.076 Uiso 1 1 calc R U . . . H45C H 0.4811 0.9364 0.5357 0.076 Uiso 1 1 calc R U . . . N1 N 0.6116(3) 0.75229(16) 0.46454(11) 0.0162(10) Uani 1 1 d . U . . . N2 N 0.7065(3) 0.80234(16) 0.44589(11) 0.0161(10) Uani 1 1 d . U . . . N3 N 0.6688(3) 0.69719(17) 0.35575(12) 0.0194(10) Uani 1 1 d . U . . . N4 N 0.6317(3) 0.74779(19) 0.31147(12) 0.0251(11) Uani 1 1 d . U . . . Ni1 Ni 0.56135(4) 0.78047(3) 0.38719(2) 0.01549(18) Uani 1 1 d . U . . . O1 O 0.5815(3) 0.62177(14) 0.44887(11) 0.0278(9) Uani 1 1 d . U . . . P1 P 0.50399(10) 0.84895(6) 0.41101(4) 0.0204(3) Uani 1 1 d . U . . . P2 P 0.43840(10) 0.77542(6) 0.35337(4) 0.0229(4) Uani 1 1 d . U . . . P3 P 0.35766(10) 0.74602(6) 0.40065(4) 0.0225(4) Uani 1 1 d . U . . . P4 P 0.29913(10) 0.80974(6) 0.42842(4) 0.0231(4) Uani 1 1 d . U . . . P5 P 0.41537(10) 0.82876(6) 0.45800(4) 0.0213(3) Uani 1 1 d . U . . . P6 P 0.30286(10) 0.87120(6) 0.38678(4) 0.0265(4) Uani 1 1 d . U . . . P7 P 0.42227(10) 0.85650(6) 0.36011(4) 0.0243(4) Uani 1 1 d . U . . . Si1 Si 0.53666(10) 0.65600(6) 0.48200(4) 0.0203(4) Uani 1 1 d . U . . . Si2 Si 0.59950(11) 0.61927(6) 0.40262(5) 0.0256(4) Uani 1 1 d . U . . . Si3 Si 0.24816(12) 0.70009(7) 0.37909(5) 0.0316(4) Uani 1 1 d . U . . . Si4 Si 0.39433(12) 0.90184(7) 0.48765(5) 0.0367(5) Uani 1 1 d . U . . . Si5 Si 0.21650(12) 0.86321(7) 0.33561(5) 0.0331(4) Uani 1 1 d . U . . . H4A H 0.515(4) 0.722(2) 0.4392(17) 0.025(15) Uiso 1 1 d . . . . . H31 H 0.684(4) 0.833(2) 0.3387(19) 0.040(19) Uiso 1 1 d . . . . . H4B H 0.505(4) 0.739(2) 0.4788(18) 0.030(19) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.012(3) 0.017(3) 0.016(2) 0.0017(19) 0.0037(18) -0.002(2) C2 0.030(3) 0.033(3) 0.014(2) 0.002(2) -0.009(2) -0.011(3) C3 0.028(3) 0.034(3) 0.016(2) 0.002(2) -0.007(2) -0.008(3) C4 0.016(3) 0.024(3) 0.019(3) 0.002(2) 0.001(2) 0.001(2) C5 0.031(4) 0.032(4) 0.034(3) 0.000(3) -0.002(3) -0.002(3) C6 0.019(3) 0.027(3) 0.055(4) 0.008(3) 0.009(3) -0.003(3) C7 0.019(3) 0.029(3) 0.018(2) 0.004(2) -0.004(2) -0.008(2) C8 0.016(3) 0.034(3) 0.021(3) 0.003(2) -0.002(2) -0.005(2) C9 0.020(3) 0.058(3) 0.023(3) 0.006(3) -0.001(2) -0.010(3) C10 0.025(4) 0.052(4) 0.043(4) 0.008(3) 0.002(3) -0.015(3) C11 0.028(3) 0.035(3) 0.048(4) 0.011(3) -0.001(3) -0.009(3) C12 0.016(3) 0.026(3) 0.032(3) 0.011(2) -0.006(2) -0.006(2) C13 0.027(4) 0.034(3) 0.031(3) 0.001(2) 0.015(2) -0.002(3) C14 0.050(5) 0.057(5) 0.038(3) -0.009(3) 0.017(3) 0.001(4) C15 0.092(6) 0.047(4) 0.042(4) -0.006(3) -0.011(4) 0.023(4) C16 0.019(3) 0.026(3) 0.045(3) 0.006(2) 0.002(2) -0.006(2) C17 0.023(4) 0.058(5) 0.046(3) -0.012(3) -0.004(3) 0.010(3) C18 0.034(4) 0.031(3) 0.047(4) 0.001(3) -0.006(3) 0.003(3) C19 0.014(3) 0.029(3) 0.015(2) 0.0005(19) 0.0003(19) -0.001(2) C20 0.029(4) 0.046(4) 0.022(3) -0.010(2) 0.010(2) 0.014(3) C21 0.021(4) 0.057(4) 0.017(2) -0.007(2) 0.004(2) 0.010(3) C22 0.023(3) 0.028(3) 0.023(3) -0.003(2) -0.001(2) 0.008(2) C23 0.038(4) 0.050(4) 0.041(4) -0.003(3) -0.007(3) 0.000(3) C24 0.044(5) 0.031(3) 0.044(4) -0.006(3) 0.008(3) 0.011(3) C25 0.014(3) 0.050(3) 0.013(2) 0.008(2) 0.007(2) 0.006(2) C26 0.021(3) 0.063(3) 0.018(3) 0.002(2) 0.005(2) 0.002(3) C27 0.022(4) 0.076(4) 0.021(3) 0.011(3) 0.003(2) 0.002(3) C28 0.037(4) 0.074(4) 0.033(3) 0.017(3) 0.001(3) 0.010(3) C29 0.033(4) 0.055(4) 0.031(3) 0.013(3) 0.007(3) 0.005(3) C30 0.030(3) 0.044(3) 0.016(3) 0.007(2) 0.008(2) 0.002(2) C31 0.044(4) 0.048(4) 0.019(3) 0.014(3) 0.003(2) -0.005(3) C32 0.035(4) 0.083(6) 0.032(4) -0.004(4) -0.001(3) -0.002(4) C33 0.065(6) 0.050(4) 0.045(4) -0.001(3) 0.008(4) -0.011(4) C34 0.031(4) 0.063(4) 0.019(3) 0.000(3) 0.000(2) -0.007(3) C35 0.029(4) 0.104(6) 0.035(4) -0.015(4) 0.002(3) -0.012(4) C36 0.038(5) 0.092(6) 0.041(4) -0.023(4) 0.003(3) -0.008(4) C37 0.064(6) 0.053(4) 0.041(4) -0.002(3) -0.015(4) -0.027(4) C38 0.048(5) 0.061(5) 0.035(3) -0.009(3) 0.001(3) -0.019(4) C39 0.028(4) 0.066(5) 0.046(4) -0.009(3) 0.001(3) -0.009(3) C40 0.047(5) 0.056(4) 0.031(3) -0.002(3) -0.011(3) -0.005(4) C41 0.061(6) 0.057(4) 0.051(4) 0.013(3) -0.020(4) -0.001(4) C42 0.019(4) 0.100(6) 0.037(4) 0.000(4) -0.009(3) 0.003(4) C43 0.040(5) 0.095(7) 0.092(6) -0.057(5) 0.028(4) -0.015(4) C44 0.074(6) 0.043(4) 0.077(5) -0.021(4) -0.008(4) 0.013(4) C45 0.050(5) 0.054(5) 0.049(4) -0.022(3) -0.003(3) -0.013(4) N1 0.013(2) 0.023(2) 0.0131(19) 0.0021(17) -0.0016(16) -0.0025(19) N2 0.012(2) 0.022(2) 0.0137(19) 0.0015(16) -0.0012(16) -0.0043(18) N3 0.012(3) 0.031(2) 0.016(2) -0.0046(17) -0.0009(17) 0.006(2) N4 0.019(3) 0.043(3) 0.013(2) -0.0004(18) 0.0015(17) 0.005(2) Ni1 0.0110(4) 0.0245(4) 0.0110(3) 0.0005(3) 0.0003(3) 0.0009(3) O1 0.028(3) 0.024(2) 0.031(2) 0.0030(16) 0.0024(17) 0.0016(18) P1 0.0148(9) 0.0238(8) 0.0227(7) -0.0019(6) -0.0010(6) 0.0019(7) P2 0.0158(9) 0.0379(9) 0.0150(7) -0.0046(6) -0.0007(6) 0.0019(7) P3 0.0190(9) 0.0300(9) 0.0185(7) -0.0015(6) -0.0019(6) -0.0027(7) P4 0.0170(9) 0.0362(9) 0.0161(7) -0.0038(6) 0.0027(6) -0.0009(7) P5 0.0192(9) 0.0288(8) 0.0159(7) -0.0035(6) -0.0012(6) 0.0035(7) P6 0.0194(9) 0.0356(9) 0.0246(7) 0.0023(7) -0.0004(7) 0.0077(7) P7 0.0144(9) 0.0359(9) 0.0226(7) 0.0054(6) -0.0007(6) 0.0012(7) Si1 0.0159(9) 0.0241(9) 0.0208(8) 0.0043(6) 0.0000(6) -0.0029(7) Si2 0.0239(10) 0.0246(9) 0.0284(8) -0.0033(7) -0.0001(7) 0.0036(8) Si3 0.0245(11) 0.0477(11) 0.0225(8) -0.0014(7) -0.0028(7) -0.0135(9) Si4 0.0263(11) 0.0423(11) 0.0414(10) -0.0228(8) 0.0050(8) 0.0000(9) Si5 0.0255(11) 0.0493(12) 0.0245(8) 0.0041(8) -0.0058(7) 0.0056(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.355(6) . ? C1 N2 1.370(7) . ? C1 Ni1 1.992(5) . ? C2 C3 1.313(8) . ? C2 N2 1.408(6) . ? C2 H2 0.9300 . ? C3 N1 1.396(7) . ? C3 H3 0.9300 . ? C4 N1 1.459(7) . ? C4 Si1 1.891(6) . ? C4 H4A 0.99(6) . ? C4 H4B 0.78(6) . ? C5 Si1 1.847(6) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 Si1 1.856(6) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C12 1.394(8) . ? C7 C8 1.394(8) . ? C7 N2 1.449(7) . ? C8 C9 1.390(8) . ? C8 C13 1.516(8) . ? C9 C10 1.398(10) . ? C9 H9 0.9300 . ? C10 C11 1.364(10) . ? C10 H10 0.9300 . ? C11 C12 1.405(8) . ? C11 H11 0.9300 . ? C12 C16 1.535(9) . ? C13 C14 1.518(8) . ? C13 C15 1.523(10) . ? C13 H13 0.9800 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.513(9) . ? C16 C18 1.547(8) . ? C16 H16 0.9800 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 N3 1.363(7) . ? C19 N4 1.388(6) . ? C19 Ni1 1.954(5) . ? C20 C21 1.334(9) . ? C20 N3 1.394(7) . ? C20 H20 0.9300 . ? C21 N4 1.377(7) . ? C21 H21 0.9300 . ? C22 N3 1.473(7) . ? C22 Si2 1.893(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 Si2 1.853(7) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 Si2 1.858(6) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C30 1.388(9) . ? C25 C26 1.422(9) . ? C25 N4 1.454(7) . ? C26 C27 1.390(9) . ? C26 C34 1.524(10) . ? C27 C28 1.365(10) . ? C27 H27 0.9300 . ? C28 C29 1.403(10) . ? C28 H28 0.9300 . ? C29 C30 1.402(9) . ? C29 H29 0.9300 . ? C30 C31 1.506(9) . ? C31 C33 1.511(10) . ? C31 C32 1.520(10) . ? C31 H31 0.86(7) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.526(10) . ? C34 C36 1.537(9) . ? C34 H34 0.9800 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 Si3 1.856(7) . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 Si3 1.854(7) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 Si3 1.855(8) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 Si5 1.861(7) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 Si5 1.872(7) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 Si5 1.862(7) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 Si4 1.867(8) . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 Si4 1.862(8) . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 Si4 1.861(7) . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? Ni1 P1 2.2253(16) . ? Ni1 P2 2.2950(16) . ? O1 Si2 1.629(4) . ? O1 Si1 1.640(4) . ? P1 P7 2.205(2) . ? P1 P5 2.227(2) . ? P2 P7 2.220(2) . ? P2 P3 2.233(2) . ? P3 P4 2.184(2) . ? P3 Si3 2.275(2) . ? P4 P5 2.186(2) . ? P4 P6 2.201(2) . ? P5 Si4 2.252(2) . ? P6 P7 2.160(2) . ? P6 Si5 2.258(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 103.1(4) . . ? N1 C1 Ni1 118.8(4) . . ? N2 C1 Ni1 137.7(4) . . ? C3 C2 N2 107.3(5) . . ? C3 C2 H2 126.4 . . ? N2 C2 H2 126.4 . . ? C2 C3 N1 106.8(5) . . ? C2 C3 H3 126.6 . . ? N1 C3 H3 126.6 . . ? N1 C4 Si1 121.5(4) . . ? N1 C4 H4A 104(3) . . ? Si1 C4 H4A 105(3) . . ? N1 C4 H4B 104(5) . . ? Si1 C4 H4B 112(5) . . ? H4A C4 H4B 109(6) . . ? Si1 C5 H5A 109.5 . . ? Si1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Si1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si1 C6 H6A 109.5 . . ? Si1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Si1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C12 C7 C8 122.3(5) . . ? C12 C7 N2 118.5(5) . . ? C8 C7 N2 118.8(5) . . ? C9 C8 C7 117.8(6) . . ? C9 C8 C13 119.6(6) . . ? C7 C8 C13 122.3(5) . . ? C8 C9 C10 120.8(6) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C11 C10 C9 120.4(6) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C10 C11 C12 120.7(6) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? C7 C12 C11 118.0(6) . . ? C7 C12 C16 123.3(5) . . ? C11 C12 C16 118.5(5) . . ? C8 C13 C14 113.2(5) . . ? C8 C13 C15 111.5(5) . . ? C14 C13 C15 109.8(6) . . ? C8 C13 H13 107.4 . . ? C14 C13 H13 107.4 . . ? C15 C13 H13 107.4 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C12 110.8(5) . . ? C17 C16 C18 109.9(5) . . ? C12 C16 C18 110.7(5) . . ? C17 C16 H16 108.4 . . ? C12 C16 H16 108.4 . . ? C18 C16 H16 108.4 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 N4 102.1(4) . . ? N3 C19 Ni1 131.7(4) . . ? N4 C19 Ni1 125.9(4) . . ? C21 C20 N3 105.8(5) . . ? C21 C20 H20 127.1 . . ? N3 C20 H20 127.1 . . ? C20 C21 N4 108.0(5) . . ? C20 C21 H21 126.0 . . ? N4 C21 H21 126.0 . . ? N3 C22 Si2 117.2(4) . . ? N3 C22 H22A 108.0 . . ? Si2 C22 H22A 108.0 . . ? N3 C22 H22B 108.0 . . ? Si2 C22 H22B 108.0 . . ? H22A C22 H22B 107.2 . . ? Si2 C23 H23A 109.5 . . ? Si2 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Si2 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Si2 C24 H24A 109.5 . . ? Si2 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? Si2 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 122.7(6) . . ? C30 C25 N4 120.3(5) . . ? C26 C25 N4 117.0(6) . . ? C27 C26 C25 116.8(6) . . ? C27 C26 C34 119.5(6) . . ? C25 C26 C34 123.7(6) . . ? C28 C27 C26 121.8(7) . . ? C28 C27 H27 119.1 . . ? C26 C27 H27 119.1 . . ? C27 C28 C29 120.7(7) . . ? C27 C28 H28 119.6 . . ? C29 C28 H28 119.6 . . ? C30 C29 C28 119.9(7) . . ? C30 C29 H29 120.1 . . ? C28 C29 H29 120.1 . . ? C25 C30 C29 118.0(6) . . ? C25 C30 C31 122.2(6) . . ? C29 C30 C31 119.7(6) . . ? C30 C31 C33 114.5(6) . . ? C30 C31 C32 111.1(5) . . ? C33 C31 C32 109.2(6) . . ? C30 C31 H31 111(5) . . ? C33 C31 H31 108(4) . . ? C32 C31 H31 102(5) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C26 C34 C35 111.8(6) . . ? C26 C34 C36 112.1(6) . . ? C35 C34 C36 108.5(5) . . ? C26 C34 H34 108.1 . . ? C35 C34 H34 108.1 . . ? C36 C34 H34 108.1 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Si3 C37 H37A 109.5 . . ? Si3 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? Si3 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? Si3 C38 H38A 109.5 . . ? Si3 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? Si3 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si3 C39 H39A 109.5 . . ? Si3 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si3 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si5 C40 H40A 109.5 . . ? Si5 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si5 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si5 C41 H41A 109.5 . . ? Si5 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si5 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si5 C42 H42A 109.5 . . ? Si5 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si5 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? Si4 C43 H43A 109.5 . . ? Si4 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? Si4 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? Si4 C44 H44A 109.5 . . ? Si4 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? Si4 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? Si4 C45 H45A 109.5 . . ? Si4 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? Si4 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C1 N1 C3 112.1(4) . . ? C1 N1 C4 124.1(4) . . ? C3 N1 C4 123.7(4) . . ? C1 N2 C2 110.7(4) . . ? C1 N2 C7 131.2(4) . . ? C2 N2 C7 118.1(4) . . ? C19 N3 C20 112.7(5) . . ? C19 N3 C22 124.5(4) . . ? C20 N3 C22 122.7(5) . . ? C21 N4 C19 111.3(5) . . ? C21 N4 C25 122.1(4) . . ? C19 N4 C25 126.3(5) . . ? C19 Ni1 C1 102.6(2) . . ? C19 Ni1 P1 157.96(17) . . ? C1 Ni1 P1 87.89(16) . . ? C19 Ni1 P2 93.13(17) . . ? C1 Ni1 P2 156.87(15) . . ? P1 Ni1 P2 83.38(6) . . ? Si2 O1 Si1 142.1(3) . . ? P7 P1 Ni1 91.46(7) . . ? P7 P1 P5 103.23(8) . . ? Ni1 P1 P5 109.27(8) . . ? P7 P2 P3 101.96(8) . . ? P7 P2 Ni1 89.27(7) . . ? P3 P2 Ni1 98.25(7) . . ? P4 P3 P2 106.90(9) . . ? P4 P3 Si3 104.15(9) . . ? P2 P3 Si3 113.57(8) . . ? P3 P4 P5 91.53(8) . . ? P3 P4 P6 107.16(8) . . ? P5 P4 P6 96.10(9) . . ? P4 P5 P1 104.94(8) . . ? P4 P5 Si4 107.03(9) . . ? P1 P5 Si4 102.34(9) . . ? P7 P6 P4 99.52(8) . . ? P7 P6 Si5 100.88(9) . . ? P4 P6 Si5 115.18(10) . . ? P6 P7 P1 101.55(8) . . ? P6 P7 P2 109.24(9) . . ? P1 P7 P2 85.61(8) . . ? O1 Si1 C5 109.8(3) . . ? O1 Si1 C6 109.7(3) . . ? C5 Si1 C6 109.3(3) . . ? O1 Si1 C4 110.2(2) . . ? C5 Si1 C4 113.8(3) . . ? C6 Si1 C4 103.9(3) . . ? O1 Si2 C23 112.1(3) . . ? O1 Si2 C24 107.4(3) . . ? C23 Si2 C24 112.1(3) . . ? O1 Si2 C22 105.4(2) . . ? C23 Si2 C22 109.5(3) . . ? C24 Si2 C22 110.1(3) . . ? C38 Si3 C39 111.2(3) . . ? C38 Si3 C37 106.4(4) . . ? C39 Si3 C37 106.1(4) . . ? C38 Si3 P3 112.1(3) . . ? C39 Si3 P3 116.3(2) . . ? C37 Si3 P3 103.8(2) . . ? C45 Si4 C44 108.8(4) . . ? C45 Si4 C43 108.4(4) . . ? C44 Si4 C43 109.8(5) . . ? C45 Si4 P5 103.0(3) . . ? C44 Si4 P5 116.8(3) . . ? C43 Si4 P5 109.5(3) . . ? C40 Si5 C42 114.3(4) . . ? C40 Si5 C41 107.4(3) . . ? C42 Si5 C41 108.3(4) . . ? C40 Si5 P6 115.6(2) . . ? C42 Si5 P6 106.3(2) . . ? C41 Si5 P6 104.3(3) . . ? _refine_diff_density_max 1.368 _refine_diff_density_min -0.496 _refine_diff_density_rms 0.101 _shelx_res_file ; mo_CGDippSiOSiNiP7_0m_a.res created by SHELXL-2014/7 TITL mo_CGDippSiOSiNiP7_0m_a.res in Pbca CELL 0.71073 16.0125 27.0370 34.6364 90.000 90.000 90.000 ZERR 8.000 0.0008 0.0014 0.0016 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N Ni O P Si UNIT 360 648 32 8 8 56 40 OMIT 0 2 0 OMIT 11 1 21 OMIT 4 6 14 OMIT 4 1 16 OMIT 3 1 2 OMIT 2 3 1 OMIT 4 4 7 OMIT 8 5 3 OMIT 3 13 17 OMIT 7 0 28 OMIT 1 2 3 OMIT 0 6 4 OMIT 7 2 11 OMIT 11 6 2 OMIT 2 7 4 OMIT 11 1 8 OMIT 6 1 12 OMIT 5 0 6 OMIT 3 13 9 OMIT 1 1 3 OMIT 2 9 14 OMIT 1 9 5 OMIT 4 0 8 OMIT 5 1 2 OMIT 1 4 3 OMIT 4 2 10 OMIT 3 9 13 OMIT 3 11 5 OMIT 2 3 5 OMIT 4 10 7 OMIT 1 7 6 OMIT 2 2 13 OMIT 4 2 6 OMIT 11 4 2 OMIT 3 2 4 OMIT 1 12 5 OMIT 1 3 1 OMIT 4 8 14 OMIT 1 9 6 OMIT 2 7 1 OMIT 1 10 5 OMIT 2 5 1 OMIT 1 0 2 OMIT 4 0 6 OMIT 5 1 12 OMIT 4 0 10 OMIT 1 5 6 OMIT 3 0 4 OMIT 0 2 2 OMIT 0 0 2 OMIT -4.00 50.00 RIGU L.S. 5 ACTA BOND $H ABIN FMAP 2 PLAN 20 WGHT 0.071800 55.867199 FVAR 0.16669 C1 1 0.635418 0.779120 0.433395 11.00000 0.01203 0.01658 = 0.01574 0.00175 0.00373 -0.00152 C2 1 0.724362 0.789324 0.484386 11.00000 0.02984 0.03325 = 0.01388 0.00240 -0.00886 -0.01139 AFIX 43 H2 2 0.769163 0.800515 0.499071 11.00000 -1.20000 AFIX 0 C3 1 0.665973 0.758452 0.495691 11.00000 0.02807 0.03391 = 0.01598 0.00207 -0.00736 -0.00774 AFIX 43 H3 2 0.661646 0.743556 0.519810 11.00000 -1.20000 AFIX 0 C4 1 0.535208 0.722996 0.466331 11.00000 0.01638 0.02360 = 0.01895 0.00204 0.00145 0.00125 C5 1 0.587905 0.645692 0.529094 11.00000 0.03091 0.03191 = 0.03415 -0.00018 -0.00223 -0.00243 AFIX 137 H5A 2 0.579604 0.612015 0.536994 11.00000 -1.50000 H5B 2 0.564120 0.667505 0.547998 11.00000 -1.50000 H5C 2 0.646627 0.652197 0.526765 11.00000 -1.50000 AFIX 0 C6 1 0.424463 0.639391 0.485817 11.00000 0.01860 0.02700 = 0.05487 0.00785 0.00903 -0.00341 AFIX 137 H6A 2 0.394863 0.652353 0.463940 11.00000 -1.50000 H6B 2 0.401690 0.653182 0.509086 11.00000 -1.50000 H6C 2 0.418820 0.604049 0.486395 11.00000 -1.50000 AFIX 0 C7 1 0.763855 0.835207 0.426137 11.00000 0.01897 0.02900 = 0.01775 0.00398 -0.00403 -0.00763 C8 1 0.830614 0.814809 0.405798 11.00000 0.01600 0.03401 = 0.02085 0.00269 -0.00179 -0.00472 C9 1 0.890831 0.846918 0.391371 11.00000 0.01960 0.05798 = 0.02289 0.00613 -0.00129 -0.01000 AFIX 43 H9 2 0.936597 0.834254 0.378120 11.00000 -1.20000 AFIX 0 C10 1 0.883415 0.897992 0.396541 11.00000 0.02493 0.05175 = 0.04277 0.00783 0.00228 -0.01508 AFIX 43 H10 2 0.924107 0.919018 0.386657 11.00000 -1.20000 AFIX 0 C11 1 0.816812 0.917175 0.416007 11.00000 0.02774 0.03470 = 0.04829 0.01102 -0.00106 -0.00945 AFIX 43 H11 2 0.812127 0.951247 0.418984 11.00000 -1.20000 AFIX 0 C12 1 0.755220 0.886031 0.431608 11.00000 0.01629 0.02553 = 0.03220 0.01057 -0.00635 -0.00616 C13 1 0.843612 0.759434 0.402422 11.00000 0.02725 0.03358 = 0.03131 0.00094 0.01488 -0.00161 AFIX 13 H13 2 0.789141 0.743617 0.406162 11.00000 -1.20000 AFIX 0 C14 1 0.875855 0.743637 0.363094 11.00000 0.04969 0.05735 = 0.03823 -0.00919 0.01666 0.00148 AFIX 137 H14A 2 0.845916 0.761040 0.343293 11.00000 -1.50000 H14B 2 0.867749 0.708691 0.359931 11.00000 -1.50000 H14C 2 0.934290 0.751192 0.361188 11.00000 -1.50000 AFIX 0 C15 1 0.901574 0.740169 0.433880 11.00000 0.09217 0.04705 = 0.04157 -0.00590 -0.01091 0.02271 AFIX 137 H15A 2 0.954394 0.756830 0.432212 11.00000 -1.50000 H15B 2 0.909789 0.705259 0.430532 11.00000 -1.50000 H15C 2 0.877071 0.746275 0.458723 11.00000 -1.50000 AFIX 0 C16 1 0.687117 0.909081 0.457098 11.00000 0.01924 0.02571 = 0.04538 0.00649 0.00165 -0.00555 AFIX 13 H16 2 0.644149 0.884024 0.461935 11.00000 -1.20000 AFIX 0 C17 1 0.722814 0.925375 0.495481 11.00000 0.02327 0.05821 = 0.04635 -0.01155 -0.00370 0.00959 AFIX 137 H17A 2 0.745473 0.897249 0.508764 11.00000 -1.50000 H17B 2 0.679419 0.939963 0.510845 11.00000 -1.50000 H17C 2 0.766204 0.949253 0.491192 11.00000 -1.50000 AFIX 0 C18 1 0.645837 0.953569 0.436487 11.00000 0.03435 0.03147 = 0.04703 0.00102 -0.00586 0.00258 AFIX 137 H18A 2 0.601146 0.966147 0.452138 11.00000 -1.50000 H18B 2 0.624091 0.943087 0.411988 11.00000 -1.50000 H18C 2 0.686656 0.979080 0.432545 11.00000 -1.50000 AFIX 0 C19 1 0.621170 0.738449 0.350580 11.00000 0.01394 0.02928 = 0.01496 0.00046 0.00025 -0.00126 C20 1 0.707135 0.681402 0.321796 11.00000 0.02926 0.04601 = 0.02247 -0.01009 0.00994 0.01381 AFIX 43 H20 2 0.741479 0.653954 0.318668 11.00000 -1.20000 AFIX 0 C21 1 0.684410 0.713785 0.294721 11.00000 0.02140 0.05696 = 0.01678 -0.00662 0.00425 0.01007 AFIX 43 H21 2 0.701252 0.713455 0.269026 11.00000 -1.20000 AFIX 0 C22 1 0.677154 0.670468 0.392599 11.00000 0.02295 0.02846 = 0.02263 -0.00290 -0.00073 0.00838 AFIX 23 H22A 2 0.673132 0.694425 0.413363 11.00000 -1.20000 H22B 2 0.732798 0.656348 0.393635 11.00000 -1.20000 AFIX 0 C23 1 0.503536 0.629831 0.373868 11.00000 0.03759 0.05049 = 0.04112 -0.00274 -0.00650 -0.00041 AFIX 137 H23A 2 0.459518 0.609067 0.383428 11.00000 -1.50000 H23B 2 0.514244 0.622022 0.347287 11.00000 -1.50000 H23C 2 0.487135 0.663874 0.375996 11.00000 -1.50000 AFIX 0 C24 1 0.647470 0.558114 0.392285 11.00000 0.04387 0.03057 = 0.04444 -0.00564 0.00787 0.01149 AFIX 137 H24A 2 0.694912 0.553287 0.408807 11.00000 -1.50000 H24B 2 0.665046 0.556993 0.365800 11.00000 -1.50000 H24C 2 0.607240 0.532463 0.396909 11.00000 -1.50000 AFIX 0 C25 1 0.588480 0.785304 0.288959 11.00000 0.01415 0.05025 = 0.01346 0.00799 0.00734 0.00621 C26 1 0.527643 0.768491 0.262063 11.00000 0.02124 0.06314 = 0.01845 0.00233 0.00477 0.00225 C27 1 0.488094 0.804376 0.239885 11.00000 0.02205 0.07574 = 0.02096 0.01115 0.00279 0.00219 AFIX 43 H27 2 0.448887 0.794635 0.221593 11.00000 -1.20000 AFIX 0 C28 1 0.505232 0.853514 0.244222 11.00000 0.03706 0.07402 = 0.03282 0.01704 0.00061 0.00979 AFIX 43 H28 2 0.476128 0.876660 0.229612 11.00000 -1.20000 AFIX 0 C29 1 0.566255 0.869498 0.270470 11.00000 0.03307 0.05484 = 0.03063 0.01261 0.00666 0.00488 AFIX 43 H29 2 0.577763 0.903051 0.273051 11.00000 -1.20000 AFIX 0 C30 1 0.609860 0.834810 0.292804 11.00000 0.03046 0.04431 = 0.01553 0.00672 0.00811 0.00173 C31 1 0.679319 0.851760 0.318957 11.00000 0.04437 0.04778 = 0.01876 0.01419 0.00282 -0.00482 C32 1 0.763890 0.845508 0.299664 11.00000 0.03494 0.08320 = 0.03180 -0.00355 -0.00133 -0.00224 AFIX 137 H32A 2 0.771196 0.811589 0.292198 11.00000 -1.50000 H32B 2 0.807209 0.854759 0.317412 11.00000 -1.50000 H32C 2 0.766695 0.866227 0.277192 11.00000 -1.50000 AFIX 0 C33 1 0.670787 0.904360 0.333154 11.00000 0.06531 0.04970 = 0.04535 -0.00113 0.00838 -0.01056 AFIX 137 H33A 2 0.674614 0.926671 0.311665 11.00000 -1.50000 H33B 2 0.714670 0.911431 0.351214 11.00000 -1.50000 H33C 2 0.617658 0.908398 0.345603 11.00000 -1.50000 AFIX 0 C34 1 0.505143 0.714207 0.256362 11.00000 0.03116 0.06346 = 0.01899 -0.00032 0.00038 -0.00677 AFIX 13 H34 2 0.527009 0.695539 0.278408 11.00000 -1.20000 AFIX 0 C35 1 0.410790 0.706400 0.254771 11.00000 0.02902 0.10430 = 0.03498 -0.01479 0.00210 -0.01164 AFIX 137 H35A 2 0.384246 0.726988 0.273727 11.00000 -1.50000 H35B 2 0.398217 0.672344 0.260038 11.00000 -1.50000 H35C 2 0.390570 0.714956 0.229548 11.00000 -1.50000 AFIX 0 C36 1 0.543925 0.692758 0.219391 11.00000 0.03848 0.09233 = 0.04070 -0.02312 0.00333 -0.00766 AFIX 137 H36A 2 0.539541 0.657351 0.219837 11.00000 -1.50000 H36B 2 0.601688 0.702088 0.217955 11.00000 -1.50000 H36C 2 0.514774 0.705436 0.197286 11.00000 -1.50000 AFIX 0 C37 1 0.242244 0.648133 0.414020 11.00000 0.06424 0.05306 = 0.04086 -0.00234 -0.01496 -0.02740 AFIX 137 H37A 2 0.240188 0.661042 0.439822 11.00000 -1.50000 H37B 2 0.290621 0.627470 0.411219 11.00000 -1.50000 H37C 2 0.192862 0.629017 0.409082 11.00000 -1.50000 AFIX 0 C38 1 0.269298 0.672050 0.331227 11.00000 0.04827 0.06069 = 0.03534 -0.00862 0.00071 -0.01860 AFIX 137 H38A 2 0.228629 0.646814 0.326065 11.00000 -1.50000 H38B 2 0.324146 0.657712 0.331190 11.00000 -1.50000 H38C 2 0.266064 0.697105 0.311645 11.00000 -1.50000 AFIX 0 C39 1 0.144305 0.730501 0.380075 11.00000 0.02849 0.06576 = 0.04577 -0.00946 0.00067 -0.00906 AFIX 137 H39A 2 0.101545 0.705847 0.382732 11.00000 -1.50000 H39B 2 0.135951 0.748456 0.356478 11.00000 -1.50000 H39C 2 0.141687 0.752934 0.401525 11.00000 -1.50000 AFIX 0 C40 1 0.235793 0.808466 0.304268 11.00000 0.04666 0.05610 = 0.03141 -0.00152 -0.01072 -0.00472 AFIX 137 H40A 2 0.230671 0.778807 0.319321 11.00000 -1.50000 H40B 2 0.291046 0.810417 0.293618 11.00000 -1.50000 H40C 2 0.195614 0.807938 0.283701 11.00000 -1.50000 AFIX 0 C41 1 0.236964 0.919717 0.305862 11.00000 0.06123 0.05676 = 0.05075 0.01337 -0.02014 -0.00113 AFIX 137 H41A 2 0.295203 0.921227 0.299389 11.00000 -1.50000 H41B 2 0.221775 0.948639 0.320325 11.00000 -1.50000 H41C 2 0.204409 0.918269 0.282615 11.00000 -1.50000 AFIX 0 C42 1 0.108267 0.867276 0.355037 11.00000 0.01938 0.09972 = 0.03715 0.00042 -0.00873 0.00279 AFIX 137 H42A 2 0.068989 0.861651 0.334563 11.00000 -1.50000 H42B 2 0.099303 0.899554 0.365816 11.00000 -1.50000 H42C 2 0.100720 0.842719 0.374750 11.00000 -1.50000 AFIX 0 C43 1 0.295670 0.899132 0.516297 11.00000 0.03977 0.09516 = 0.09206 -0.05730 0.02821 -0.01468 AFIX 137 H43A 2 0.293120 0.868328 0.530031 11.00000 -1.50000 H43B 2 0.248652 0.901640 0.499213 11.00000 -1.50000 H43C 2 0.294506 0.926037 0.534376 11.00000 -1.50000 AFIX 0 C44 1 0.394254 0.957983 0.456500 11.00000 0.07421 0.04297 = 0.07729 -0.02088 -0.00774 0.01272 AFIX 137 H44A 2 0.403401 0.986772 0.472161 11.00000 -1.50000 H44B 2 0.341355 0.960764 0.443638 11.00000 -1.50000 H44C 2 0.437964 0.955351 0.437641 11.00000 -1.50000 AFIX 0 C45 1 0.483818 0.905782 0.521820 11.00000 0.05006 0.05366 = 0.04895 -0.02203 -0.00304 -0.01297 AFIX 137 H45A 2 0.535281 0.904242 0.507653 11.00000 -1.50000 H45B 2 0.481249 0.878689 0.539695 11.00000 -1.50000 H45C 2 0.481075 0.936449 0.535732 11.00000 -1.50000 AFIX 0 N1 3 0.611636 0.752292 0.464537 11.00000 0.01266 0.02275 = 0.01309 0.00207 -0.00163 -0.00249 N2 3 0.706528 0.802335 0.445889 11.00000 0.01245 0.02225 = 0.01370 0.00145 -0.00117 -0.00425 N3 3 0.668778 0.697194 0.355754 11.00000 0.01171 0.03053 = 0.01607 -0.00464 -0.00086 0.00615 N4 3 0.631652 0.747790 0.311467 11.00000 0.01945 0.04287 = 0.01299 -0.00044 0.00152 0.00488 NI1 4 0.561347 0.780473 0.387193 11.00000 0.01103 0.02447 = 0.01096 0.00054 0.00033 0.00086 O1 5 0.581516 0.621766 0.448871 11.00000 0.02846 0.02366 = 0.03135 0.00305 0.00242 0.00165 P1 6 0.503990 0.848948 0.411012 11.00000 0.01476 0.02377 = 0.02271 -0.00193 -0.00099 0.00186 P2 6 0.438396 0.775419 0.353372 11.00000 0.01577 0.03791 = 0.01499 -0.00460 -0.00072 0.00188 P3 6 0.357662 0.746023 0.400650 11.00000 0.01898 0.03001 = 0.01854 -0.00155 -0.00191 -0.00271 P4 6 0.299132 0.809736 0.428425 11.00000 0.01702 0.03622 = 0.01615 -0.00383 0.00273 -0.00086 P5 6 0.415372 0.828765 0.457996 11.00000 0.01923 0.02878 = 0.01586 -0.00350 -0.00123 0.00351 P6 6 0.302861 0.871202 0.386777 11.00000 0.01936 0.03558 = 0.02461 0.00227 -0.00039 0.00770 P7 6 0.422273 0.856503 0.360106 11.00000 0.01436 0.03589 = 0.02262 0.00540 -0.00067 0.00121 SI1 7 0.536658 0.656001 0.482004 11.00000 0.01593 0.02410 = 0.02079 0.00435 -0.00003 -0.00293 SI2 7 0.599497 0.619269 0.402616 11.00000 0.02387 0.02461 = 0.02835 -0.00334 -0.00011 0.00357 SI3 7 0.248160 0.700091 0.379091 11.00000 0.02454 0.04768 = 0.02249 -0.00140 -0.00281 -0.01350 SI4 7 0.394333 0.901841 0.487655 11.00000 0.02627 0.04228 = 0.04143 -0.02283 0.00496 -0.00004 SI5 7 0.216500 0.863210 0.335606 11.00000 0.02548 0.04931 = 0.02446 0.00408 -0.00582 0.00565 H4A 2 0.515038 0.722378 0.439167 11.00000 0.02492 H31 2 0.683848 0.832642 0.338684 11.00000 0.03978 H4B 2 0.504594 0.739035 0.478823 11.00000 0.02992 HKLF 4 REM mo_CGDippSiOSiNiP7_0m_a.res in Pbca REM R1 = 0.0773 for 8626 Fo > 4sig(Fo) and 0.1208 for all 13013 data REM 601 parameters refined using 558 restraints END WGHT 0.0699 59.3578 REM Highest difference peak 1.368, deepest hole -0.496, 1-sigma level 0.101 Q1 1 0.2416 0.8222 0.3861 11.00000 0.05 1.37 Q2 1 0.2380 0.7313 0.3922 11.00000 0.05 0.75 Q3 1 0.1065 0.8099 0.3549 11.00000 0.05 0.67 Q4 1 0.2534 0.7332 0.3601 11.00000 0.05 0.56 Q5 1 0.9816 0.9120 0.3788 11.00000 0.05 0.55 Q6 1 0.1034 0.7188 0.3583 11.00000 0.05 0.54 Q7 1 0.9346 0.7481 0.3811 11.00000 0.05 0.52 Q8 1 0.5875 0.6194 0.5483 11.00000 0.05 0.49 Q9 1 0.7090 0.9014 0.5165 11.00000 0.05 0.48 Q10 1 0.6639 0.9601 0.3926 11.00000 0.05 0.47 Q11 1 0.9714 0.8566 0.4260 11.00000 0.05 0.47 Q12 1 0.1771 0.8864 0.4073 11.00000 0.05 0.46 Q13 1 0.0361 0.7905 0.3996 11.00000 0.05 0.46 Q14 1 0.5766 0.7426 0.3710 11.00000 0.05 0.46 Q15 1 0.9769 0.7597 0.4305 11.00000 0.05 0.45 Q16 1 0.7756 0.8158 0.3586 11.00000 0.05 0.44 Q17 1 0.5960 0.7204 0.5481 11.00000 0.05 0.42 Q18 1 0.7364 0.9518 0.3859 11.00000 0.05 0.42 Q19 1 0.8004 0.6981 0.4107 11.00000 0.05 0.42 Q20 1 0.4592 0.4936 0.4988 11.00000 0.05 0.42 ; _shelx_res_checksum 45153 _shelx_hkl_file ; -1 0 0 0.50 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-0.77 0.00 10 9 38 -2.47 0.00 5 10 38 0.01 0.00 6 10 38 0.03 0.00 7 10 38 -4.42 0.00 8 10 38 2.50 0.00 9 10 38 -1.18 0.00 4 11 38 -9.90 0.00 5 11 38 4.55 0.00 6 11 38 -0.61 0.00 7 11 38 1.45 0.00 8 11 38 -1.11 0.00 9 11 38 -1.46 0.00 2 12 38 -11.16 0.00 3 12 38 -0.60 0.00 4 12 38 0.51 0.00 5 12 38 -0.82 0.00 6 12 38 1.18 0.00 7 12 38 -4.53 0.00 8 12 38 0.82 0.00 1 13 38 10.63 0.00 2 13 38 0.82 0.00 3 13 38 3.66 0.00 4 13 38 -3.08 0.00 5 13 38 1.95 0.00 6 13 38 -2.74 0.00 7 13 38 -1.72 0.00 8 13 38 -1.05 0.00 0 14 38 -1.40 0.00 1 14 38 -1.20 0.00 2 14 38 -10.42 0.00 3 14 38 2.14 0.00 4 14 38 -2.73 0.00 5 14 38 -3.04 0.00 6 14 38 1.95 0.00 7 14 38 -0.49 0.00 1 15 38 9.93 0.00 2 15 38 2.57 0.00 3 15 38 -1.04 0.00 4 15 38 4.45 0.00 5 15 38 0.29 0.00 6 15 38 -3.08 0.00 7 15 38 -3.19 0.00 0 16 38 2.49 0.00 1 16 38 -1.25 0.00 2 16 38 -4.89 0.00 3 16 38 4.42 0.00 4 16 38 -0.92 0.00 5 16 38 -3.32 0.00 6 16 38 1.56 0.00 1 17 38 0.86 0.00 2 17 38 2.50 0.00 3 17 38 -2.80 0.00 4 17 38 5.29 0.00 5 17 38 0.33 0.00 0 18 38 -0.94 0.00 1 18 38 -1.87 0.00 2 18 38 -0.68 0.00 3 18 38 3.47 0.00 1 19 38 -2.35 0.00 7 1 39 -7.25 0.00 8 1 39 -4.16 0.00 9 1 39 -4.60 0.00 10 1 39 -0.50 0.00 7 2 39 -0.16 0.00 8 2 39 0.93 0.00 9 2 39 -0.98 0.00 10 2 39 -3.42 0.00 6 3 39 2.20 0.00 7 3 39 -6.80 0.00 8 3 39 5.04 0.00 9 3 39 -1.48 0.00 10 3 39 1.79 0.00 6 4 39 -0.88 0.00 7 4 39 2.28 0.00 8 4 39 0.49 0.00 9 4 39 -0.53 0.00 10 4 39 -2.00 0.00 6 5 39 1.42 0.00 7 5 39 -5.84 0.00 8 5 39 6.94 0.00 9 5 39 2.07 0.00 10 5 39 1.76 0.00 5 6 39 -0.53 0.00 6 6 39 -1.08 0.00 7 6 39 3.48 0.00 8 6 39 1.76 0.00 9 6 39 0.81 0.00 10 6 39 0.39 0.00 5 7 39 -5.57 0.00 6 7 39 -1.52 0.00 7 7 39 -3.33 0.00 8 7 39 1.25 0.00 9 7 39 2.68 0.00 4 8 39 -4.28 0.00 5 8 39 1.54 0.00 6 8 39 0.36 0.00 7 8 39 0.38 0.00 8 8 39 5.41 0.00 9 8 39 2.20 0.00 4 9 39 -3.28 0.00 5 9 39 1.18 0.00 6 9 39 -1.72 0.00 7 9 39 0.67 0.00 8 9 39 -0.16 0.00 9 9 39 2.13 0.00 2 10 39 -3.70 0.00 3 10 39 -10.37 0.00 4 10 39 -1.33 0.00 5 10 39 2.70 0.00 6 10 39 2.36 0.00 7 10 39 -1.52 0.00 8 10 39 4.44 0.00 1 11 39 13.75 0.00 2 11 39 -1.28 0.00 3 11 39 -5.19 0.00 4 11 39 0.37 0.00 5 11 39 5.99 0.00 6 11 39 -3.26 0.00 7 11 39 1.50 0.00 8 11 39 2.12 0.00 0 12 39 -0.87 0.00 1 12 39 -4.42 0.00 2 12 39 -1.32 0.00 3 12 39 -3.14 0.00 4 12 39 -0.30 0.00 5 12 39 1.27 0.00 6 12 39 0.35 0.00 7 12 39 0.16 0.00 1 13 39 12.12 0.00 2 13 39 -1.28 0.00 3 13 39 -4.33 0.00 4 13 39 4.24 0.00 5 13 39 5.61 0.00 6 13 39 -4.91 0.00 7 13 39 0.44 0.00 0 14 39 -0.11 0.00 1 14 39 -2.32 0.00 2 14 39 1.37 0.00 3 14 39 2.19 0.00 4 14 39 -0.24 0.00 5 14 39 -0.57 0.00 6 14 39 -2.15 0.00 1 15 39 3.99 0.00 2 15 39 -0.96 0.00 3 15 39 0.35 0.00 4 15 39 3.09 0.00 5 15 39 3.77 0.00 0 16 39 -4.03 0.00 1 16 39 -0.35 0.00 2 16 39 0.56 0.00 3 16 39 1.69 0.00 4 16 39 -0.97 0.00 1 17 39 -0.79 0.00 2 17 39 -1.70 0.00 3 17 39 2.69 0.00 5 0 40 -0.79 0.00 6 0 40 -7.86 0.00 7 0 40 -5.82 0.00 8 0 40 4.31 0.00 9 0 40 -3.05 0.00 5 1 40 -1.61 0.00 6 1 40 4.49 0.00 7 1 40 1.16 0.00 8 1 40 2.99 0.00 9 1 40 0.70 0.00 5 2 40 -1.68 0.00 6 2 40 -6.75 0.00 7 2 40 -0.76 0.00 8 2 40 1.18 0.00 9 2 40 -1.81 0.00 5 3 40 -5.05 0.00 6 3 40 5.89 0.00 7 3 40 2.69 0.00 8 3 40 2.97 0.00 9 3 40 2.10 0.00 4 4 40 0.92 0.00 5 4 40 -1.99 0.00 6 4 40 -5.44 0.00 7 4 40 4.85 0.00 8 4 40 -2.70 0.00 9 4 40 0.30 0.00 4 5 40 -0.36 0.00 5 5 40 -7.91 0.00 6 5 40 -0.83 0.00 7 5 40 2.12 0.00 8 5 40 -2.92 0.00 9 5 40 1.49 0.00 3 6 40 -6.59 0.00 4 6 40 1.74 0.00 5 6 40 0.66 0.00 6 6 40 -3.81 0.00 7 6 40 2.71 0.00 8 6 40 -2.29 0.00 9 6 40 1.51 0.00 2 7 40 6.65 0.00 3 7 40 -2.27 0.00 4 7 40 2.09 0.00 5 7 40 -6.53 0.00 6 7 40 -5.24 0.00 7 7 40 1.03 0.00 8 7 40 -4.58 0.00 0 8 40 -4.04 0.00 1 8 40 -3.45 0.00 2 8 40 5.19 0.00 3 8 40 -5.65 0.00 4 8 40 3.66 0.00 5 8 40 4.64 0.00 6 8 40 -0.67 0.00 7 8 40 0.87 0.00 8 8 40 -0.82 0.00 1 9 40 1.62 0.00 2 9 40 5.53 0.00 3 9 40 -3.44 0.00 4 9 40 5.63 0.00 5 9 40 -1.14 0.00 6 9 40 -5.76 0.00 7 9 40 -0.63 0.00 8 9 40 -1.69 0.00 0 10 40 1.78 0.00 1 10 40 -0.85 0.00 2 10 40 7.19 0.00 3 10 40 -0.63 0.00 4 10 40 3.41 0.00 5 10 40 5.98 0.00 6 10 40 -0.57 0.00 7 10 40 2.66 0.00 1 11 40 -4.97 0.00 2 11 40 3.61 0.00 3 11 40 -4.83 0.00 4 11 40 7.41 0.00 5 11 40 1.93 0.00 6 11 40 -3.59 0.00 7 11 40 -3.02 0.00 0 12 40 7.39 0.00 1 12 40 4.21 0.00 2 12 40 5.69 0.00 3 12 40 2.93 0.00 4 12 40 1.98 0.00 5 12 40 4.08 0.00 6 12 40 -2.87 0.00 1 13 40 -7.42 0.00 2 13 40 2.36 0.00 3 13 40 -0.36 0.00 4 13 40 4.18 0.00 5 13 40 1.58 0.00 6 13 40 -0.31 0.00 0 14 40 4.06 0.00 1 14 40 8.11 0.00 2 14 40 1.13 0.00 3 14 40 0.87 0.00 4 14 40 1.76 0.00 5 14 40 2.05 0.00 1 15 40 -5.23 0.00 2 15 40 0.51 0.00 3 15 40 2.44 0.00 4 15 40 -0.22 0.00 0 16 40 -0.27 0.00 1 16 40 6.85 0.00 2 16 40 -1.93 0.00 2 1 41 -2.56 0.00 3 1 41 -13.95 0.00 4 1 41 -0.23 0.00 5 1 41 -3.43 0.00 6 1 41 1.69 0.00 7 1 41 -0.06 0.00 8 1 41 2.41 0.00 2 2 41 -2.84 0.00 3 2 41 -5.47 0.00 4 2 41 -0.58 0.00 5 2 41 -1.45 0.00 6 2 41 0.20 0.00 7 2 41 1.92 0.00 8 2 41 1.51 0.00 1 3 41 -3.57 0.00 2 3 41 -2.06 0.00 3 3 41 -10.89 0.00 4 3 41 1.33 0.00 5 3 41 -3.62 0.00 6 3 41 -2.26 0.00 7 3 41 0.13 0.00 8 3 41 -0.79 0.00 0 4 41 2.42 0.00 1 4 41 -15.86 0.00 2 4 41 -1.22 0.00 3 4 41 -2.81 0.00 4 4 41 2.31 0.00 5 4 41 -1.25 0.00 6 4 41 0.76 0.00 7 4 41 -2.91 0.00 8 4 41 3.59 0.00 1 5 41 2.20 0.00 2 5 41 -2.59 0.00 3 5 41 -3.54 0.00 4 5 41 3.32 0.00 5 5 41 -3.69 0.00 6 5 41 -4.09 0.00 7 5 41 0.07 0.00 8 5 41 -2.18 0.00 0 6 41 -0.65 0.00 1 6 41 -12.79 0.00 2 6 41 3.31 0.00 3 6 41 3.54 0.00 4 6 41 5.99 0.00 5 6 41 0.99 0.00 6 6 41 2.13 0.00 7 6 41 -3.84 0.00 8 6 41 2.47 0.00 1 7 41 5.52 0.00 2 7 41 -3.53 0.00 3 7 41 0.60 0.00 4 7 41 3.46 0.00 5 7 41 -0.84 0.00 6 7 41 -2.94 0.00 7 7 41 -0.40 0.00 0 8 41 0.06 0.00 1 8 41 -5.51 0.00 2 8 41 4.67 0.00 3 8 41 7.56 0.00 4 8 41 5.30 0.00 5 8 41 1.27 0.00 6 8 41 2.52 0.00 7 8 41 1.08 0.00 1 9 41 2.31 0.00 2 9 41 -1.05 0.00 3 9 41 1.04 0.00 4 9 41 1.95 0.00 5 9 41 1.11 0.00 6 9 41 -0.76 0.00 7 9 41 -2.19 0.00 0 10 41 1.71 0.00 1 10 41 1.51 0.00 2 10 41 3.08 0.00 3 10 41 7.87 0.00 4 10 41 1.11 0.00 5 10 41 -1.13 0.00 6 10 41 0.29 0.00 1 11 41 1.76 0.00 2 11 41 2.17 0.00 3 11 41 2.81 0.00 4 11 41 -0.36 0.00 5 11 41 -1.71 0.00 6 11 41 0.32 0.00 0 12 41 1.28 0.00 1 12 41 5.18 0.00 2 12 41 3.65 0.00 3 12 41 4.00 0.00 4 12 41 -0.89 0.00 5 12 41 -2.15 0.00 1 13 41 1.89 0.00 2 13 41 0.89 0.00 3 13 41 2.68 0.00 4 13 41 -2.24 0.00 0 14 41 -0.80 0.00 1 14 41 3.27 0.00 2 14 41 4.65 0.00 3 14 41 -0.38 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 21116) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.425 0.000 -0.008 2532 760 ' ' 2 -0.267 0.500 0.623 2532 760 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 2 1 1.617 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_CGDippSiOSiNiP7_0m_a.res in Pbca CELL 16.0125 27.0370 34.6364 90.00 90.00 90.00 SPGR Pbca # Solvent Accessible Volume = 5021 # Electrons Found in S.A.V. = 1519 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.455 1.001 0.993 ! 4.15 eA-3 C102 0.937 0.497 0.053 ! 3.48 eA-3 C103 1.002 0.473 0.653 ! 2.34 eA-3 C104 0.498 0.973 0.653 ! 2.34 eA-3 C105 0.857 0.494 0.064 ! 2.30 eA-3 C106 0.948 0.054 0.142 ! 2.25 eA-3 C107 0.617 0.423 0.858 ! 2.12 eA-3 C108 0.154 0.971 0.859 ! 2.10 eA-3 C109 0.466 0.024 0.236 ! 2.05 eA-3 C110 0.046 0.484 0.204 ! 1.96 eA-3 C111 0.625 0.518 0.143 ! 1.95 eA-3 C112 0.814 0.445 0.760 ! 1.95 eA-3 C113 0.452 0.931 0.642 ! 1.90 eA-3 C114 0.580 0.532 0.274 ! 1.89 eA-3 C115 0.421 0.960 0.637 ! 1.85 eA-3 C116 0.920 0.962 0.856 ! 1.84 eA-3 C117 0.238 0.451 0.749 ! 1.78 eA-3 C118 0.480 0.497 0.305 ! 1.73 eA-3 C119 0.625 0.554 0.267 ! 1.73 eA-3 Q120 0.262 0.323 0.384 ! 1.72 eA-3 C121 0.955 0.555 0.236 ! 1.71 eA-3 C122 0.345 0.475 0.725 ! 1.69 eA-3 C123 0.488 0.542 0.179 ! 1.65 eA-3 C124 0.482 1.001 0.764 ! 1.62 eA-3 C125 0.402 0.006 0.219 ! 1.61 eA-3 C126 0.009 0.029 0.278 ! 1.61 eA-3 C127 0.378 0.506 0.727 ! 1.59 eA-3 C128 0.231 0.569 0.250 ! 1.56 eA-3 C129 0.952 0.950 0.835 ! 1.56 eA-3 C130 0.218 0.066 0.244 ! 1.55 eA-3 C131 0.445 0.517 0.165 ! 1.54 eA-3 Q132 0.606 0.086 0.829 ! 1.53 eA-3 C133 0.043 0.540 0.334 ! 1.50 eA-3 C134 0.962 0.998 0.718 ! 1.50 eA-3 C135 0.831 0.539 0.250 ! 1.49 eA-3 Q136 0.318 0.507 0.275 ! 1.46 eA-3 C137 0.198 0.513 0.237 ! 1.45 eA-3 C138 0.092 0.448 0.752 ! 1.44 eA-3 C139 0.121 0.026 0.703 ! 1.42 eA-3 C140 0.662 0.491 0.608 ! 1.41 eA-3 C141 0.154 0.987 0.702 ! 1.40 eA-3 C142 0.072 0.032 0.273 ! 1.39 eA-3 C143 0.739 0.468 0.771 ! 1.36 eA-3 C144 0.916 0.492 0.669 ! 1.33 eA-3 C145 0.126 0.459 0.804 ! 1.31 eA-3 C146 0.990 0.037 0.711 ! 1.30 eA-3 C147 0.609 0.006 0.648 ! 1.28 eA-3 C148 0.571 0.964 0.017 ! 1.27 eA-3 Q149 0.157 0.483 0.336 ! 1.26 eA-3 C150 0.013 0.981 0.149 ! 1.26 eA-3 C151 0.425 0.501 0.312 ! 1.26 eA-3 C152 0.488 0.545 0.546 ! 1.24 eA-3 C153 0.102 0.444 0.774 ! 1.22 eA-3 C154 0.856 0.537 0.284 ! 1.22 eA-3 C155 0.154 0.453 0.845 ! 1.21 eA-3 C156 0.754 0.436 0.782 ! 1.21 eA-3 C157 0.995 0.455 0.744 ! 1.21 eA-3 C158 0.842 0.950 0.711 ! 1.20 eA-3 C159 0.579 0.490 0.233 ! 1.20 eA-3 C160 0.659 0.439 0.752 ! 1.20 eA-3 C161 0.628 0.477 0.735 ! 1.18 eA-3 C162 0.144 0.561 0.290 ! 1.18 eA-3 C163 0.265 0.898 0.744 ! 1.18 eA-3 C164 0.049 0.031 0.239 ! 1.17 eA-3 C165 0.734 0.526 0.103 ! 1.17 eA-3 C166 0.522 0.027 0.287 ! 1.16 eA-3 C167 0.519 0.094 0.350 ! 1.16 eA-3 C168 0.451 0.063 0.240 ! 1.15 eA-3 C169 0.403 0.530 0.334 ! 1.12 eA-3 C170 0.873 0.552 0.131 ! 1.12 eA-3 C171 0.469 1.000 0.833 ! 1.12 eA-3 C172 0.424 0.407 0.857 ! 1.10 eA-3 C173 0.302 0.030 0.921 ! 1.10 eA-3 Q174 0.268 0.025 0.706 ! 1.09 eA-3 C175 0.220 0.998 0.693 ! 1.08 eA-3 Q176 0.688 0.594 0.126 ! 1.07 eA-3 C177 0.197 0.976 0.459 ! 1.07 eA-3 C178 0.048 0.973 0.264 ! 1.07 eA-3 C179 0.984 0.060 0.281 ! 1.07 eA-3 C180 0.394 0.510 0.289 ! 1.07 eA-3 C181 0.968 0.483 0.822 ! 1.06 eA-3 C182 0.090 0.502 0.906 ! 1.06 eA-3 C183 0.099 0.485 0.330 ! 1.06 eA-3 C184 0.857 0.463 0.744 ! 1.05 eA-3 C185 0.822 0.437 0.789 ! 1.05 eA-3 C186 0.066 0.059 0.286 ! 1.05 eA-3 C187 0.113 0.957 0.703 ! 1.05 eA-3 C188 0.663 0.969 0.689 ! 1.05 eA-3 C189 0.537 0.993 0.720 ! 1.05 eA-3 Q190 0.732 0.563 0.592 ! 1.04 eA-3 C191 1.007 0.610 0.384 ! 1.04 eA-3 Q192 0.719 0.072 0.130 ! 1.04 eA-3 C193 0.783 0.455 0.719 ! 1.03 eA-3 C194 0.611 0.960 0.686 ! 1.03 eA-3 C195 0.092 0.039 0.767 ! 1.03 eA-3 Q196 0.121 0.497 0.491 ! 1.02 eA-3 Q197 0.038 0.485 0.096 ! 1.02 eA-3 C198 0.773 0.571 0.203 ! 1.02 eA-3 Q199 0.531 0.062 0.155 ! 1.02 eA-3 ) ; _shelx_fab_checksum 32612