data_sliu08s 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C15 H16 Br N O2' 
_chemical_formula_weight          322.20 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.978(5) 
_cell_length_b                    14.249(7) 
_cell_length_c                    20.322(9) 
_cell_angle_alpha                 108.600(8) 
_cell_angle_beta                  90.668(8) 
_cell_angle_gamma                 94.197(9) 
_cell_volume                      2729(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.568 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1312 
_exptl_absorpt_coefficient_mu     3.009 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.3260 
_exptl_absorpt_correction_T_max   0.6445 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             32769 
_diffrn_reflns_av_R_equivalents   0.0800 
_diffrn_reflns_av_sigmaI/netI     0.1709 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          1.06 
_diffrn_reflns_theta_max          28.66 
_reflns_number_total              13094 
_reflns_number_gt                 6422 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          13094 
_refine_ls_number_parameters      697 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1184 
_refine_ls_R_factor_gt            0.0566 
_refine_ls_wR_factor_ref          0.1226 
_refine_ls_wR_factor_gt           0.1054 
_refine_ls_goodness_of_fit_ref    0.685 
_refine_ls_restrained_S_all       0.685 
_refine_ls_shift/su_max           4.818 
_refine_ls_shift/su_mean          0.052 
 
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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br1 Br 1.01571(5) 0.95832(4) 0.07506(3) 0.03424(15) Uani 1 1 d . . . 
Br2 Br 0.45094(6) 0.43819(4) 1.06187(3) 0.03870(16) Uani 1 1 d . . . 
Br3 Br 1.39227(5) 0.41216(4) 0.43236(3) 0.03250(15) Uani 1 1 d . . . 
Br4 Br 0.89177(6) 0.92748(4) 0.43375(3) 0.03359(15) Uani 1 1 d . . . 
C1 C 0.9036(5) 0.8739(4) 0.1132(2) 0.0277(12) Uani 1 1 d . . . 
C2 C 0.8961(5) 0.7756(4) 0.0731(2) 0.0278(12) Uani 1 1 d . . . 
H2 H 0.9518 0.7547 0.0344 0.033 Uiso 1 1 calc R . . 
C3 C 0.8074(5) 0.7062(4) 0.0889(2) 0.0267(12) Uani 1 1 d . . . 
H3 H 0.8047 0.6378 0.0623 0.032 Uiso 1 1 calc R . . 
C4 C 0.7248(5) 0.7381(4) 0.1429(2) 0.0271(12) Uani 1 1 d . . . 
H4 H 0.6603 0.6921 0.1524 0.033 Uiso 1 1 calc R . . 
C5 C 0.7336(5) 0.8387(3) 0.1850(2) 0.0233(11) Uani 1 1 d . . . 
C6 C 0.8283(5) 0.9103(4) 0.1726(2) 0.0241(11) Uani 1 1 d . . . 
C7 C 0.8359(5) 1.0107(3) 0.2220(3) 0.0238(11) Uani 1 1 d . . . 
C8 C 0.9460(5) 1.0851(3) 0.2227(2) 0.0247(11) Uani 1 1 d . . . 
H8 H 1.0266 1.0643 0.2000 0.030 Uiso 1 1 calc R . . 
C9 C 0.7417(5) 1.0340(3) 0.2734(3) 0.0257(12) Uani 1 1 d . . . 
C10 C 0.6468(5) 0.9625(4) 0.2853(2) 0.0256(12) Uani 1 1 d . . . 
C11 C 0.6453(5) 0.8677(3) 0.2418(2) 0.0235(11) Uani 1 1 d . . . 
H11 H 0.5831 0.8187 0.2492 0.028 Uiso 1 1 calc R . . 
C12 C 0.5529(5) 0.9954(3) 0.3455(2) 0.0262(12) Uani 1 1 d . . . 
H12A H 0.6080 1.0221 0.3892 0.031 Uiso 1 1 calc R . . 
H12B H 0.5035 1.0503 0.3398 0.031 Uiso 1 1 calc R . . 
C13 C 0.4520(5) 0.9154(3) 0.3524(2) 0.0254(12) Uani 1 1 d . . . 
H13A H 0.5004 0.8604 0.3587 0.031 Uiso 1 1 calc R . . 
H13B H 0.3958 0.8885 0.3090 0.031 Uiso 1 1 calc R . . 
C14 C 0.3612(5) 0.9536(4) 0.4135(3) 0.0297(12) Uani 1 1 d . . . 
H14A H 0.4173 0.9908 0.4555 0.036 Uiso 1 1 calc R . . 
H14B H 0.3012 1.0000 0.4034 0.036 Uiso 1 1 calc R . . 
C15 C 0.2765(5) 0.8696(4) 0.4278(3) 0.0348(13) Uani 1 1 d . . . 
H15A H 0.2179 0.8344 0.3870 0.052 Uiso 1 1 calc R . . 
H15B H 0.2213 0.8970 0.4679 0.052 Uiso 1 1 calc R . . 
H15C H 0.3356 0.8233 0.4376 0.052 Uiso 1 1 calc R . . 
C16 C 0.4081(5) 0.3008(3) 1.0485(3) 0.0250(11) Uani 1 1 d . . . 
C17 C 0.3089(5) 0.2830(3) 1.0904(2) 0.0260(12) Uani 1 1 d . . . 
H17 H 0.2766 0.3370 1.1258 0.031 Uiso 1 1 calc R . . 
C18 C 0.2550(5) 0.1861(3) 1.0815(2) 0.0269(12) Uani 1 1 d . . . 
H18 H 0.1886 0.1739 1.1116 0.032 Uiso 1 1 calc R . . 
C19 C 0.2987(5) 0.1099(4) 1.0297(3) 0.0265(12) Uani 1 1 d . . . 
H19 H 0.2594 0.0444 1.0221 0.032 Uiso 1 1 calc R . . 
C20 C 0.4025(5) 0.1262(3) 0.9862(2) 0.0239(11) Uani 1 1 d . . . 
C21 C 0.4653(5) 0.2233(3) 0.9959(2) 0.0228(11) Uani 1 1 d . . . 
C22 C 0.5738(5) 0.2321(3) 0.9513(2) 0.0227(11) Uani 1 1 d . . . 
C23 C 0.6687(5) 0.3218(4) 0.9675(3) 0.0291(12) Uani 1 1 d . . . 
H23 H 0.6671 0.3724 1.0112 0.035 Uiso 1 1 calc R . . 
C24 C 0.6018(5) 0.1488(4) 0.8956(3) 0.0256(12) Uani 1 1 d . . . 
C25 C 0.5362(5) 0.0529(4) 0.8851(2) 0.0250(11) Uani 1 1 d . . . 
C26 C 0.4418(5) 0.0440(4) 0.9304(2) 0.0243(11) Uani 1 1 d . . . 
H26 H 0.3994 -0.0201 0.9248 0.029 Uiso 1 1 calc R . . 
C27 C 0.5785(5) -0.0338(3) 0.8259(2) 0.0249(11) Uani 1 1 d . . . 
H27A H 0.6739 -0.0427 0.8345 0.030 Uiso 1 1 calc R . . 
H27B H 0.5730 -0.0166 0.7826 0.030 Uiso 1 1 calc R . . 
C28 C 0.4970(5) -0.1326(3) 0.8145(2) 0.0269(12) Uani 1 1 d . . . 
H28A H 0.5021 -0.1505 0.8577 0.032 Uiso 1 1 calc R . . 
H28B H 0.4016 -0.1246 0.8052 0.032 Uiso 1 1 calc R . . 
C29 C 0.5445(5) -0.2170(3) 0.7547(3) 0.0319(13) Uani 1 1 d . . . 
H29A H 0.6406 -0.2240 0.7631 0.038 Uiso 1 1 calc R . . 
H29B H 0.5364 -0.2005 0.7111 0.038 Uiso 1 1 calc R . . 
C30 C 0.4638(5) -0.3152(3) 0.7462(3) 0.0362(14) Uani 1 1 d . . . 
H30A H 0.4708 -0.3315 0.7894 0.054 Uiso 1 1 calc R . . 
H30B H 0.4993 -0.3678 0.7081 0.054 Uiso 1 1 calc R . . 
H30C H 0.3692 -0.3096 0.7355 0.054 Uiso 1 1 calc R . . 
C31 C 1.2242(5) 0.3505(4) 0.4466(2) 0.0249(11) Uani 1 1 d . . . 
C32 C 1.1988(5) 0.2551(4) 0.4029(3) 0.0287(12) Uani 1 1 d . . . 
H32 H 1.2577 0.2295 0.3662 0.034 Uiso 1 1 calc R . . 
C33 C 1.0874(5) 0.1946(4) 0.4113(3) 0.0316(13) Uani 1 1 d . . . 
H33 H 1.0692 0.1294 0.3797 0.038 Uiso 1 1 calc R . . 
C34 C 1.0063(5) 0.2301(3) 0.4649(2) 0.0266(12) Uani 1 1 d . . . 
H34 H 0.9322 0.1886 0.4714 0.032 Uiso 1 1 calc R . . 
C35 C 1.0297(5) 0.3274(3) 0.5112(2) 0.0241(11) Uani 1 1 d . . . 
C36 C 1.1383(5) 0.3943(3) 0.5021(2) 0.0237(11) Uani 1 1 d . . . 
C37 C 1.1500(5) 0.4945(3) 0.5497(2) 0.0226(11) Uani 1 1 d . . . 
C38 C 1.2352(5) 0.5747(4) 0.5371(3) 0.0256(12) Uani 1 1 d . . . 
H38 H 1.2758 0.5634 0.4935 0.031 Uiso 1 1 calc R . . 
C39 C 1.0638(5) 0.5191(3) 0.6055(3) 0.0252(12) Uani 1 1 d . . . 
C40 C 0.9595(5) 0.4520(3) 0.6153(2) 0.0244(11) Uani 1 1 d . . . 
C41 C 0.9453(5) 0.3592(3) 0.5675(2) 0.0232(11) Uani 1 1 d . . . 
H41 H 0.8747 0.3138 0.5726 0.028 Uiso 1 1 calc R . . 
C42 C 0.8680(5) 0.4870(3) 0.6755(2) 0.0258(12) Uani 1 1 d . . . 
H42A H 0.8175 0.5406 0.6685 0.031 Uiso 1 1 calc R . . 
H42B H 0.9246 0.5164 0.7185 0.031 Uiso 1 1 calc R . . 
C43 C 0.7683(5) 0.4087(3) 0.6863(2) 0.0259(12) Uani 1 1 d . . . 
H43A H 0.8172 0.3516 0.6881 0.031 Uiso 1 1 calc R . . 
H43B H 0.7042 0.3848 0.6458 0.031 Uiso 1 1 calc R . . 
C44 C 0.6890(5) 0.4446(3) 0.7521(3) 0.0299(12) Uani 1 1 d . . . 
H44A H 0.7527 0.4755 0.7922 0.036 Uiso 1 1 calc R . . 
H44B H 0.6313 0.4963 0.7480 0.036 Uiso 1 1 calc R . . 
C45 C 0.6021(5) 0.3622(4) 0.7658(3) 0.0339(13) Uani 1 1 d . . . 
H45A H 0.5400 0.3304 0.7259 0.051 Uiso 1 1 calc R . . 
H45B H 0.5507 0.3898 0.8074 0.051 Uiso 1 1 calc R . . 
H45C H 0.6591 0.3129 0.7730 0.051 Uiso 1 1 calc R . . 
C46 C 0.7888(5) 0.8023(3) 0.3957(3) 0.0244(11) Uani 1 1 d . . . 
C47 C 0.6855(5) 0.7880(4) 0.4377(3) 0.0291(12) Uani 1 1 d . . . 
H47 H 0.6672 0.8403 0.4784 0.035 Uiso 1 1 calc R . . 
C48 C 0.6097(5) 0.6985(4) 0.4208(3) 0.0278(12) Uani 1 1 d . . . 
H48 H 0.5375 0.6898 0.4490 0.033 Uiso 1 1 calc R . . 
C49 C 0.6378(5) 0.6222(4) 0.3638(3) 0.0284(12) Uani 1 1 d . . . 
H49 H 0.5870 0.5599 0.3535 0.034 Uiso 1 1 calc R . . 
C50 C 0.7406(5) 0.6341(4) 0.3198(2) 0.0254(11) Uani 1 1 d . . . 
C51 C 0.8189(5) 0.7274(3) 0.3332(2) 0.0251(11) Uani 1 1 d . . . 
C52 C 0.9203(5) 0.7355(3) 0.2851(2) 0.0230(11) Uani 1 1 d . . . 
C53 C 0.9844(5) 0.8307(4) 0.2833(2) 0.0253(11) Uani 1 1 d . . . 
H53 H 0.9439 0.8904 0.3059 0.030 Uiso 1 1 calc R . . 
C54 C 0.9461(5) 0.6502(3) 0.2311(2) 0.0228(11) Uani 1 1 d . . . 
C55 C 0.8713(5) 0.5569(4) 0.2178(3) 0.0258(12) Uani 1 1 d . . . 
C56 C 0.7701(5) 0.5527(3) 0.2615(2) 0.0237(11) Uani 1 1 d . . . 
H56 H 0.7162 0.4919 0.2524 0.028 Uiso 1 1 calc R . . 
C57 C 0.9060(5) 0.4710(3) 0.1573(2) 0.0275(12) Uani 1 1 d . . . 
H57A H 1.0036 0.4638 0.1605 0.033 Uiso 1 1 calc R . . 
H57B H 0.8880 0.4865 0.1140 0.033 Uiso 1 1 calc R . . 
C58 C 0.8303(5) 0.3724(3) 0.1518(2) 0.0271(12) Uani 1 1 d . . . 
H58A H 0.8391 0.3599 0.1968 0.033 Uiso 1 1 calc R . . 
H58B H 0.7336 0.3762 0.1422 0.033 Uiso 1 1 calc R . . 
C59 C 0.8816(5) 0.2868(3) 0.0951(3) 0.0290(12) Uani 1 1 d . . . 
H59A H 0.9760 0.2794 0.1067 0.035 Uiso 1 1 calc R . . 
H59B H 0.8801 0.3019 0.0508 0.035 Uiso 1 1 calc R . . 
C60 C 0.7973(5) 0.1884(3) 0.0854(3) 0.0336(13) Uani 1 1 d . . . 
H60A H 0.7974 0.1735 0.1292 0.050 Uiso 1 1 calc R . . 
H60B H 0.8359 0.1348 0.0493 0.050 Uiso 1 1 calc R . . 
H60C H 0.7047 0.1941 0.0713 0.050 Uiso 1 1 calc R . . 
N1 N 0.9353(4) 1.1774(3) 0.2533(2) 0.0263(10) Uani 1 1 d . . . 
N2 N 0.7532(4) 0.3313(3) 0.9224(2) 0.0307(10) Uani 1 1 d . . . 
N3 N 1.2559(4) 0.6598(3) 0.5839(2) 0.0273(10) Uani 1 1 d . . . 
N4 N 1.0931(4) 0.8346(3) 0.2520(2) 0.0283(10) Uani 1 1 d . . . 
O1 O 0.7408(3) 1.1279(2) 0.31937(17) 0.0308(8) Uani 1 1 d . . . 
H1 H 0.7947 1.1666 0.3070 0.046 Uiso 1 1 calc R . . 
O2 O 1.0515(3) 1.2366(3) 0.25071(17) 0.0326(9) Uani 1 1 d . . . 
H2A H 1.0607 1.2854 0.2874 0.049 Uiso 1 1 calc R . . 
O3 O 0.6963(3) 0.1536(2) 0.84987(17) 0.0305(8) Uani 1 1 d . . . 
H3A H 0.7330 0.2117 0.8609 0.046 Uiso 1 1 calc R . . 
O4 O 0.8443(4) 0.4149(2) 0.94929(18) 0.0360(9) Uani 1 1 d . . . 
H4A H 0.8976 0.4191 0.9185 0.054 Uiso 1 1 calc R . . 
O5 O 1.0728(3) 0.6109(2) 0.65360(17) 0.0281(8) Uani 1 1 d . . . 
H5 H 1.1347 0.6467 0.6436 0.042 Uiso 1 1 calc R . . 
O6 O 1.3271(3) 0.7300(2) 0.55911(19) 0.0321(9) Uani 1 1 d . . . 
H6 H 1.4082 0.7179 0.5553 0.048 Uiso 1 1 calc R . . 
O7 O 1.0449(3) 0.6505(2) 0.18526(17) 0.0274(8) Uani 1 1 d . . . 
H7 H 1.0828 0.7081 0.1948 0.041 Uiso 1 1 calc R . . 
O8 O 1.1346(3) 0.9320(2) 0.25377(19) 0.0305(8) Uani 1 1 d . . . 
H8A H 1.1977 0.9305 0.2265 0.046 Uiso 1 1 calc R . . 
 
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 
Br1 0.0377(3) 0.0387(3) 0.0262(3) 0.0114(3) 0.0091(2) -0.0035(3) 
Br2 0.0464(4) 0.0245(3) 0.0433(4) 0.0078(3) 0.0163(3) 0.0026(3) 
Br3 0.0282(3) 0.0347(3) 0.0318(3) 0.0067(3) 0.0088(2) 0.0014(2) 
Br4 0.0429(3) 0.0273(3) 0.0264(3) 0.0034(2) 0.0038(2) -0.0005(2) 
C1 0.031(3) 0.035(3) 0.017(3) 0.008(2) 0.002(2) 0.003(2) 
C2 0.035(3) 0.033(3) 0.015(3) 0.005(2) 0.007(2) 0.010(2) 
C3 0.036(3) 0.023(3) 0.021(3) 0.006(2) 0.001(2) 0.009(2) 
C4 0.029(3) 0.030(3) 0.025(3) 0.011(2) 0.003(2) 0.005(2) 
C5 0.026(3) 0.024(3) 0.020(3) 0.006(2) 0.002(2) 0.004(2) 
C6 0.025(3) 0.034(3) 0.018(3) 0.014(2) -0.001(2) 0.005(2) 
C7 0.030(3) 0.019(3) 0.025(3) 0.010(2) 0.000(2) 0.003(2) 
C8 0.032(3) 0.027(3) 0.018(3) 0.011(2) 0.006(2) 0.003(2) 
C9 0.033(3) 0.022(3) 0.022(3) 0.007(2) 0.000(2) 0.003(2) 
C10 0.024(3) 0.031(3) 0.023(3) 0.012(2) 0.002(2) -0.001(2) 
C11 0.023(3) 0.026(3) 0.023(3) 0.010(2) 0.003(2) 0.000(2) 
C12 0.032(3) 0.028(3) 0.019(3) 0.007(2) 0.008(2) 0.004(2) 
C13 0.026(3) 0.029(3) 0.020(3) 0.005(2) 0.004(2) 0.003(2) 
C14 0.034(3) 0.032(3) 0.024(3) 0.009(2) 0.006(2) 0.002(2) 
C15 0.045(3) 0.032(3) 0.032(3) 0.014(3) 0.015(3) 0.007(3) 
C16 0.026(3) 0.024(3) 0.024(3) 0.005(2) 0.006(2) 0.004(2) 
C17 0.031(3) 0.025(3) 0.022(3) 0.007(2) 0.007(2) 0.003(2) 
C18 0.031(3) 0.031(3) 0.023(3) 0.015(2) 0.006(2) 0.003(2) 
C19 0.028(3) 0.026(3) 0.027(3) 0.011(2) -0.002(2) -0.001(2) 
C20 0.023(3) 0.027(3) 0.021(3) 0.007(2) 0.002(2) 0.004(2) 
C21 0.026(3) 0.027(3) 0.017(3) 0.008(2) 0.002(2) 0.005(2) 
C22 0.025(3) 0.023(3) 0.022(3) 0.010(2) 0.001(2) 0.005(2) 
C23 0.032(3) 0.030(3) 0.024(3) 0.005(2) 0.003(2) 0.006(2) 
C24 0.026(3) 0.031(3) 0.025(3) 0.014(2) 0.004(2) 0.007(2) 
C25 0.026(3) 0.030(3) 0.018(3) 0.005(2) 0.002(2) 0.006(2) 
C26 0.023(3) 0.026(3) 0.027(3) 0.012(2) -0.003(2) 0.001(2) 
C27 0.028(3) 0.027(3) 0.022(3) 0.011(2) 0.008(2) 0.005(2) 
C28 0.028(3) 0.032(3) 0.024(3) 0.012(2) 0.005(2) 0.007(2) 
C29 0.039(3) 0.029(3) 0.026(3) 0.007(2) 0.010(3) 0.007(3) 
C30 0.050(4) 0.026(3) 0.031(3) 0.007(3) 0.010(3) 0.004(3) 
C31 0.026(3) 0.032(3) 0.019(3) 0.011(2) 0.001(2) 0.003(2) 
C32 0.032(3) 0.035(3) 0.020(3) 0.009(2) 0.004(2) 0.006(2) 
C33 0.035(3) 0.032(3) 0.025(3) 0.004(2) -0.003(3) 0.004(3) 
C34 0.029(3) 0.025(3) 0.024(3) 0.006(2) 0.004(2) -0.001(2) 
C35 0.030(3) 0.026(3) 0.018(3) 0.008(2) 0.002(2) 0.007(2) 
C36 0.025(3) 0.026(3) 0.021(3) 0.008(2) 0.002(2) 0.008(2) 
C37 0.024(3) 0.027(3) 0.018(3) 0.008(2) -0.001(2) 0.005(2) 
C38 0.024(3) 0.031(3) 0.023(3) 0.009(2) 0.004(2) 0.004(2) 
C39 0.029(3) 0.023(3) 0.024(3) 0.009(2) 0.001(2) 0.003(2) 
C40 0.024(3) 0.027(3) 0.024(3) 0.011(2) 0.001(2) 0.001(2) 
C41 0.021(3) 0.027(3) 0.024(3) 0.013(2) 0.000(2) 0.001(2) 
C42 0.028(3) 0.026(3) 0.019(3) 0.002(2) 0.001(2) 0.005(2) 
C43 0.031(3) 0.025(3) 0.021(3) 0.006(2) 0.004(2) 0.002(2) 
C44 0.029(3) 0.031(3) 0.027(3) 0.004(2) 0.007(2) 0.006(2) 
C45 0.034(3) 0.035(3) 0.030(3) 0.008(3) 0.010(3) -0.003(3) 
C46 0.030(3) 0.017(3) 0.028(3) 0.009(2) -0.002(2) 0.003(2) 
C47 0.036(3) 0.033(3) 0.018(3) 0.007(2) 0.001(2) 0.012(3) 
C48 0.021(3) 0.033(3) 0.032(3) 0.014(3) 0.005(2) 0.007(2) 
C49 0.030(3) 0.030(3) 0.025(3) 0.008(2) 0.000(2) 0.000(2) 
C50 0.030(3) 0.028(3) 0.018(3) 0.005(2) 0.006(2) 0.005(2) 
C51 0.028(3) 0.026(3) 0.022(3) 0.008(2) 0.002(2) 0.008(2) 
C52 0.024(3) 0.023(3) 0.023(3) 0.008(2) 0.003(2) 0.005(2) 
C53 0.027(3) 0.028(3) 0.021(3) 0.007(2) 0.002(2) 0.002(2) 
C54 0.026(3) 0.025(3) 0.022(3) 0.013(2) 0.003(2) 0.006(2) 
C55 0.027(3) 0.028(3) 0.027(3) 0.013(2) 0.002(2) 0.007(2) 
C56 0.027(3) 0.025(3) 0.019(3) 0.008(2) -0.003(2) -0.003(2) 
C57 0.028(3) 0.029(3) 0.023(3) 0.004(2) 0.005(2) 0.006(2) 
C58 0.027(3) 0.033(3) 0.021(3) 0.007(2) 0.005(2) 0.005(2) 
C59 0.031(3) 0.032(3) 0.024(3) 0.007(2) 0.004(2) 0.006(2) 
C60 0.039(3) 0.036(3) 0.024(3) 0.006(3) 0.009(3) 0.010(3) 
N1 0.029(2) 0.025(2) 0.023(2) 0.008(2) 0.0021(19) -0.0059(19) 
N2 0.032(3) 0.031(3) 0.029(3) 0.010(2) 0.006(2) -0.004(2) 
N3 0.024(2) 0.029(2) 0.029(3) 0.011(2) 0.0043(19) -0.0022(19) 
N4 0.033(3) 0.025(2) 0.028(3) 0.010(2) 0.000(2) 0.002(2) 
O1 0.037(2) 0.0231(19) 0.031(2) 0.0074(17) 0.0062(17) -0.0021(16) 
O2 0.035(2) 0.029(2) 0.029(2) 0.0047(18) 0.0083(17) -0.0067(17) 
O3 0.035(2) 0.028(2) 0.031(2) 0.0126(17) 0.0132(17) -0.0015(17) 
O4 0.039(2) 0.033(2) 0.031(2) 0.0058(18) 0.0088(18) -0.0104(18) 
O5 0.032(2) 0.0243(19) 0.025(2) 0.0046(16) 0.0066(16) -0.0032(16) 
O6 0.030(2) 0.031(2) 0.038(2) 0.0162(18) 0.0110(18) -0.0006(17) 
O7 0.031(2) 0.0270(19) 0.025(2) 0.0099(16) 0.0101(16) 0.0004(16) 
O8 0.034(2) 0.0222(19) 0.038(2) 0.0138(17) 0.0098(17) 0.0022(16) 
 
_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 
Br1 C1 1.927(5) . ? 
Br2 C16 1.903(5) . ? 
Br3 C31 1.904(5) . ? 
Br4 C46 1.915(5) . ? 
C1 C2 1.374(6) . ? 
C1 C6 1.404(6) . ? 
C2 C3 1.394(6) . ? 
C3 C4 1.360(6) . ? 
C4 C5 1.412(6) . ? 
C5 C6 1.424(6) . ? 
C5 C11 1.431(6) . ? 
C6 C7 1.459(6) . ? 
C7 C9 1.389(7) . ? 
C7 C8 1.467(6) . ? 
C8 N1 1.276(5) . ? 
C9 O1 1.367(5) . ? 
C9 C10 1.421(6) . ? 
C10 C11 1.357(6) . ? 
C10 C12 1.522(6) . ? 
C12 C13 1.507(6) . ? 
C13 C14 1.524(6) . ? 
C14 C15 1.519(6) . ? 
C16 C17 1.375(6) . ? 
C16 C21 1.429(6) . ? 
C17 C18 1.400(6) . ? 
C18 C19 1.353(6) . ? 
C19 C20 1.424(6) . ? 
C20 C21 1.429(6) . ? 
C20 C26 1.429(6) . ? 
C21 C22 1.443(6) . ? 
C22 C24 1.402(6) . ? 
C22 C23 1.479(6) . ? 
C23 N2 1.285(6) . ? 
C24 O3 1.345(5) . ? 
C24 C25 1.422(6) . ? 
C25 C26 1.351(6) . ? 
C25 C27 1.514(6) . ? 
C27 C28 1.521(6) . ? 
C28 C29 1.521(6) . ? 
C29 C30 1.522(6) . ? 
C31 C32 1.369(6) . ? 
C31 C36 1.432(6) . ? 
C32 C33 1.402(6) . ? 
C33 C34 1.351(6) . ? 
C34 C35 1.406(6) . ? 
C35 C41 1.405(6) . ? 
C35 C36 1.444(6) . ? 
C36 C37 1.441(6) . ? 
C37 C39 1.399(6) . ? 
C37 C38 1.465(6) . ? 
C38 N3 1.281(6) . ? 
C39 O5 1.357(5) . ? 
C39 C40 1.421(6) . ? 
C40 C41 1.365(6) . ? 
C40 C42 1.509(6) . ? 
C42 C43 1.511(6) . ? 
C43 C44 1.524(6) . ? 
C44 C45 1.507(6) . ? 
C46 C47 1.392(7) . ? 
C46 C51 1.426(6) . ? 
C47 C48 1.375(6) . ? 
C48 C49 1.361(6) . ? 
C49 C50 1.404(6) . ? 
C50 C56 1.421(6) . ? 
C50 C51 1.436(6) . ? 
C51 C52 1.439(6) . ? 
C52 C54 1.396(6) . ? 
C52 C53 1.468(6) . ? 
C53 N4 1.270(6) . ? 
C54 O7 1.365(5) . ? 
C54 C55 1.420(6) . ? 
C55 C56 1.363(6) . ? 
C55 C57 1.498(6) . ? 
C57 C58 1.516(6) . ? 
C58 C59 1.512(6) . ? 
C59 C60 1.536(6) . ? 
N1 O2 1.394(4) . ? 
N2 O4 1.400(5) . ? 
N3 O6 1.408(5) . ? 
N4 O8 1.409(5) . ? 
 
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 
C2 C1 C6 123.3(5) . . ? 
C2 C1 Br1 113.1(4) . . ? 
C6 C1 Br1 123.3(4) . . ? 
C1 C2 C3 120.5(5) . . ? 
C4 C3 C2 118.9(5) . . ? 
C3 C4 C5 120.9(5) . . ? 
C4 C5 C6 121.5(4) . . ? 
C4 C5 C11 118.4(4) . . ? 
C6 C5 C11 120.1(4) . . ? 
C1 C6 C5 114.7(4) . . ? 
C1 C6 C7 128.1(4) . . ? 
C5 C6 C7 117.2(4) . . ? 
C9 C7 C6 118.8(4) . . ? 
C9 C7 C8 119.0(4) . . ? 
C6 C7 C8 122.0(4) . . ? 
N1 C8 C7 121.0(5) . . ? 
O1 C9 C7 121.3(4) . . ? 
O1 C9 C10 115.1(4) . . ? 
C7 C9 C10 123.4(4) . . ? 
C11 C10 C9 117.4(5) . . ? 
C11 C10 C12 123.6(4) . . ? 
C9 C10 C12 119.0(4) . . ? 
C10 C11 C5 122.6(4) . . ? 
C13 C12 C10 115.2(4) . . ? 
C12 C13 C14 112.4(4) . . ? 
C15 C14 C13 112.0(4) . . ? 
C17 C16 C21 122.9(4) . . ? 
C17 C16 Br2 113.7(4) . . ? 
C21 C16 Br2 123.2(4) . . ? 
C16 C17 C18 120.7(5) . . ? 
C19 C18 C17 119.2(5) . . ? 
C18 C19 C20 121.1(5) . . ? 
C19 C20 C21 121.4(4) . . ? 
C19 C20 C26 119.1(4) . . ? 
C21 C20 C26 119.5(4) . . ? 
C20 C21 C16 114.3(4) . . ? 
C20 C21 C22 117.5(4) . . ? 
C16 C21 C22 128.2(4) . . ? 
C24 C22 C21 119.3(4) . . ? 
C24 C22 C23 117.9(4) . . ? 
C21 C22 C23 122.2(4) . . ? 
N2 C23 C22 119.9(5) . . ? 
O3 C24 C22 122.2(4) . . ? 
O3 C24 C25 115.4(4) . . ? 
C22 C24 C25 122.4(4) . . ? 
C26 C25 C24 117.6(5) . . ? 
C26 C25 C27 123.6(4) . . ? 
C24 C25 C27 118.8(4) . . ? 
C25 C26 C20 123.2(5) . . ? 
C25 C27 C28 115.8(4) . . ? 
C29 C28 C27 113.5(4) . . ? 
C28 C29 C30 112.1(4) . . ? 
C32 C31 C36 122.3(5) . . ? 
C32 C31 Br3 113.5(4) . . ? 
C36 C31 Br3 123.9(4) . . ? 
C31 C32 C33 121.2(5) . . ? 
C34 C33 C32 119.3(5) . . ? 
C33 C34 C35 121.1(5) . . ? 
C41 C35 C34 118.8(4) . . ? 
C41 C35 C36 119.7(4) . . ? 
C34 C35 C36 121.5(4) . . ? 
C31 C36 C37 128.0(4) . . ? 
C31 C36 C35 114.4(4) . . ? 
C37 C36 C35 117.6(4) . . ? 
C39 C37 C36 118.7(4) . . ? 
C39 C37 C38 118.2(4) . . ? 
C36 C37 C38 122.6(4) . . ? 
N3 C38 C37 121.1(5) . . ? 
O5 C39 C37 121.6(4) . . ? 
O5 C39 C40 115.0(4) . . ? 
C37 C39 C40 123.3(4) . . ? 
C41 C40 C39 117.1(5) . . ? 
C41 C40 C42 123.6(4) . . ? 
C39 C40 C42 119.3(4) . . ? 
C40 C41 C35 123.4(4) . . ? 
C40 C42 C43 116.0(4) . . ? 
C42 C43 C44 114.1(4) . . ? 
C45 C44 C43 112.9(4) . . ? 
C47 C46 C51 122.4(4) . . ? 
C47 C46 Br4 113.2(4) . . ? 
C51 C46 Br4 124.3(4) . . ? 
C48 C47 C46 120.4(5) . . ? 
C49 C48 C47 120.1(5) . . ? 
C48 C49 C50 121.1(5) . . ? 
C49 C50 C56 120.0(4) . . ? 
C49 C50 C51 121.2(4) . . ? 
C56 C50 C51 118.8(4) . . ? 
C46 C51 C50 114.7(4) . . ? 
C46 C51 C52 126.9(4) . . ? 
C50 C51 C52 118.4(4) . . ? 
C54 C52 C51 118.4(4) . . ? 
C54 C52 C53 117.5(4) . . ? 
C51 C52 C53 123.5(4) . . ? 
N4 C53 C52 121.1(5) . . ? 
O7 C54 C52 122.1(4) . . ? 
O7 C54 C55 114.1(4) . . ? 
C52 C54 C55 123.7(4) . . ? 
C56 C55 C54 116.6(5) . . ? 
C56 C55 C57 124.3(4) . . ? 
C54 C55 C57 119.0(4) . . ? 
C55 C56 C50 123.7(5) . . ? 
C55 C57 C58 115.0(4) . . ? 
C59 C58 C57 112.4(4) . . ? 
C58 C59 C60 112.4(4) . . ? 
C8 N1 O2 112.9(4) . . ? 
C23 N2 O4 112.0(4) . . ? 
C38 N3 O6 112.4(4) . . ? 
C53 N4 O8 112.2(4) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C6 C1 C2 C3 2.2(8) . . . . ? 
Br1 C1 C2 C3 -172.7(4) . . . . ? 
C1 C2 C3 C4 2.5(7) . . . . ? 
C2 C3 C4 C5 -3.7(7) . . . . ? 
C3 C4 C5 C6 0.3(7) . . . . ? 
C3 C4 C5 C11 -179.1(4) . . . . ? 
C2 C1 C6 C5 -5.4(7) . . . . ? 
Br1 C1 C6 C5 169.0(3) . . . . ? 
C2 C1 C6 C7 174.5(5) . . . . ? 
Br1 C1 C6 C7 -11.2(7) . . . . ? 
C4 C5 C6 C1 4.1(7) . . . . ? 
C11 C5 C6 C1 -176.5(4) . . . . ? 
C4 C5 C6 C7 -175.7(4) . . . . ? 
C11 C5 C6 C7 3.7(6) . . . . ? 
C1 C6 C7 C9 173.1(5) . . . . ? 
C5 C6 C7 C9 -7.1(6) . . . . ? 
C1 C6 C7 C8 -12.1(7) . . . . ? 
C5 C6 C7 C8 167.8(4) . . . . ? 
C9 C7 C8 N1 -22.7(7) . . . . ? 
C6 C7 C8 N1 162.4(4) . . . . ? 
C6 C7 C9 O1 -177.4(4) . . . . ? 
C8 C7 C9 O1 7.6(7) . . . . ? 
C6 C7 C9 C10 7.1(7) . . . . ? 
C8 C7 C9 C10 -167.9(4) . . . . ? 
O1 C9 C10 C11 -178.9(4) . . . . ? 
C7 C9 C10 C11 -3.2(7) . . . . ? 
O1 C9 C10 C12 1.2(6) . . . . ? 
C7 C9 C10 C12 176.9(4) . . . . ? 
C9 C10 C11 C5 -0.6(7) . . . . ? 
C12 C10 C11 C5 179.3(4) . . . . ? 
C4 C5 C11 C10 179.6(4) . . . . ? 
C6 C5 C11 C10 0.2(7) . . . . ? 
C11 C10 C12 C13 -2.2(7) . . . . ? 
C9 C10 C12 C13 177.7(4) . . . . ? 
C10 C12 C13 C14 -179.8(4) . . . . ? 
C12 C13 C14 C15 -170.2(4) . . . . ? 
C21 C16 C17 C18 -2.3(8) . . . . ? 
Br2 C16 C17 C18 172.7(4) . . . . ? 
C16 C17 C18 C19 -2.1(7) . . . . ? 
C17 C18 C19 C20 2.9(7) . . . . ? 
C18 C19 C20 C21 0.5(7) . . . . ? 
C18 C19 C20 C26 -177.7(4) . . . . ? 
C19 C20 C21 C16 -4.5(7) . . . . ? 
C26 C20 C21 C16 173.7(4) . . . . ? 
C19 C20 C21 C22 177.2(4) . . . . ? 
C26 C20 C21 C22 -4.6(6) . . . . ? 
C17 C16 C21 C20 5.4(7) . . . . ? 
Br2 C16 C21 C20 -169.1(3) . . . . ? 
C17 C16 C21 C22 -176.5(5) . . . . ? 
Br2 C16 C21 C22 8.9(7) . . . . ? 
C20 C21 C22 C24 7.8(7) . . . . ? 
C16 C21 C22 C24 -170.2(5) . . . . ? 
C20 C21 C22 C23 -163.8(4) . . . . ? 
C16 C21 C22 C23 18.1(7) . . . . ? 
C24 C22 C23 N2 16.7(7) . . . . ? 
C21 C22 C23 N2 -171.5(4) . . . . ? 
C21 C22 C24 O3 176.0(4) . . . . ? 
C23 C22 C24 O3 -12.0(7) . . . . ? 
C21 C22 C24 C25 -6.5(7) . . . . ? 
C23 C22 C24 C25 165.5(4) . . . . ? 
O3 C24 C25 C26 179.1(4) . . . . ? 
C22 C24 C25 C26 1.5(7) . . . . ? 
O3 C24 C25 C27 1.1(6) . . . . ? 
C22 C24 C25 C27 -176.6(4) . . . . ? 
C24 C25 C26 C20 2.0(7) . . . . ? 
C27 C25 C26 C20 180.0(4) . . . . ? 
C19 C20 C26 C25 177.9(5) . . . . ? 
C21 C20 C26 C25 -0.4(7) . . . . ? 
C26 C25 C27 C28 6.5(7) . . . . ? 
C24 C25 C27 C28 -175.6(4) . . . . ? 
C25 C27 C28 C29 -179.6(4) . . . . ? 
C27 C28 C29 C30 178.2(4) . . . . ? 
C36 C31 C32 C33 -1.1(7) . . . . ? 
Br3 C31 C32 C33 172.5(4) . . . . ? 
C31 C32 C33 C34 -2.2(7) . . . . ? 
C32 C33 C34 C35 1.7(8) . . . . ? 
C33 C34 C35 C41 -177.6(5) . . . . ? 
C33 C34 C35 C36 2.1(7) . . . . ? 
C32 C31 C36 C37 -177.1(5) . . . . ? 
Br3 C31 C36 C37 10.0(7) . . . . ? 
C32 C31 C36 C35 4.5(7) . . . . ? 
Br3 C31 C36 C35 -168.4(3) . . . . ? 
C41 C35 C36 C31 174.7(4) . . . . ? 
C34 C35 C36 C31 -5.0(7) . . . . ? 
C41 C35 C36 C37 -3.8(7) . . . . ? 
C34 C35 C36 C37 176.5(4) . . . . ? 
C31 C36 C37 C39 -172.8(5) . . . . ? 
C35 C36 C37 C39 5.5(6) . . . . ? 
C31 C36 C37 C38 15.7(7) . . . . ? 
C35 C36 C37 C38 -166.0(4) . . . . ? 
C39 C37 C38 N3 16.7(7) . . . . ? 
C36 C37 C38 N3 -171.7(4) . . . . ? 
C36 C37 C39 O5 177.5(4) . . . . ? 
C38 C37 C39 O5 -10.6(7) . . . . ? 
C36 C37 C39 C40 -4.0(7) . . . . ? 
C38 C37 C39 C40 167.9(4) . . . . ? 
O5 C39 C40 C41 179.0(4) . . . . ? 
C37 C39 C40 C41 0.4(7) . . . . ? 
O5 C39 C40 C42 1.2(6) . . . . ? 
C37 C39 C40 C42 -177.4(4) . . . . ? 
C39 C40 C41 C35 1.5(7) . . . . ? 
C42 C40 C41 C35 179.2(4) . . . . ? 
C34 C35 C41 C40 180.0(4) . . . . ? 
C36 C35 C41 C40 0.3(7) . . . . ? 
C41 C40 C42 C43 7.9(7) . . . . ? 
C39 C40 C42 C43 -174.5(4) . . . . ? 
C40 C42 C43 C44 173.5(4) . . . . ? 
C42 C43 C44 C45 -173.4(4) . . . . ? 
C51 C46 C47 C48 1.5(7) . . . . ? 
Br4 C46 C47 C48 -174.3(3) . . . . ? 
C46 C47 C48 C49 1.9(7) . . . . ? 
C47 C48 C49 C50 -2.4(7) . . . . ? 
C48 C49 C50 C56 178.5(4) . . . . ? 
C48 C49 C50 C51 -0.5(7) . . . . ? 
C47 C46 C51 C50 -4.1(7) . . . . ? 
Br4 C46 C51 C50 171.3(3) . . . . ? 
C47 C46 C51 C52 177.9(5) . . . . ? 
Br4 C46 C51 C52 -6.7(7) . . . . ? 
C49 C50 C51 C46 3.6(7) . . . . ? 
C56 C50 C51 C46 -175.4(4) . . . . ? 
C49 C50 C51 C52 -178.3(4) . . . . ? 
C56 C50 C51 C52 2.7(7) . . . . ? 
C46 C51 C52 C54 172.2(4) . . . . ? 
C50 C51 C52 C54 -5.6(7) . . . . ? 
C46 C51 C52 C53 -17.0(8) . . . . ? 
C50 C51 C52 C53 165.2(4) . . . . ? 
C54 C52 C53 N4 -25.7(7) . . . . ? 
C51 C52 C53 N4 163.5(5) . . . . ? 
C51 C52 C54 O7 -176.8(4) . . . . ? 
C53 C52 C54 O7 11.9(7) . . . . ? 
C51 C52 C54 C55 4.7(7) . . . . ? 
C53 C52 C54 C55 -166.6(4) . . . . ? 
O7 C54 C55 C56 -179.2(4) . . . . ? 
C52 C54 C55 C56 -0.6(7) . . . . ? 
O7 C54 C55 C57 0.0(6) . . . . ? 
C52 C54 C55 C57 178.6(4) . . . . ? 
C54 C55 C56 C50 -2.7(7) . . . . ? 
C57 C55 C56 C50 178.2(4) . . . . ? 
C49 C50 C56 C55 -177.5(5) . . . . ? 
C51 C50 C56 C55 1.6(7) . . . . ? 
C56 C55 C57 C58 -6.9(7) . . . . ? 
C54 C55 C57 C58 174.1(4) . . . . ? 
C55 C57 C58 C59 -173.1(4) . . . . ? 
C57 C58 C59 C60 -175.2(4) . . . . ? 
C7 C8 N1 O2 177.8(4) . . . . ? 
C22 C23 N2 O4 -173.3(4) . . . . ? 
C37 C38 N3 O6 -173.1(4) . . . . ? 
C52 C53 N4 O8 177.3(4) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.931 
_diffrn_reflns_theta_full              28.66 
_diffrn_measured_fraction_theta_full   0.931 
_refine_diff_density_max    0.837 
_refine_diff_density_min   -0.516 
_refine_diff_density_rms    0.103