##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-07-10
_journal_date_accepted     2009-07-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      8
_journal_page_first     m1001
_journal_page_last     m1001
_journal_paper_category     QM
_journal_coeditor_code     XU2555
_publ_contact_author_name     'Yanfeng Dai'
_publ_contact_author_address
;
Department of Chemistry
Nanchang University
Nanchang, 330031
People's Republic of China
;
_publ_contact_author_email     'yfdai@ncu.edu.cn'
_publ_contact_author_fax     '86-791-3969496'
_publ_contact_author_phone     '86-791-3969496'
_publ_section_title
;
Aquabis(triphenylphosphine-\k<i>P</i>)copper(I) tetrafluoridoborate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Yanfeng Dai' ?
;
Department of Chemistry
Nanchang University
Nanchang 330031
People's Republic of China
;
    'Yi Zhang' ?
;
Department of Chemistry
Nanchang University
Nanchang 330031
People's Republic of China
;
    'Jianwen Tian' ?
;
Department of Chemistry
Nanchang University
Nanchang 330031
People's Republic of China
;
    'Zhen Liu' ?
;
Department of Chemistry
Nanchang University
Nanchang 330031
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Aquabis(triphenylphosphine-\k<i>P</i>)copper(I) tetrafluoridoborate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C36 H32 Cu O P2 +, B F4 -'
_chemical_formula_sum     'C36 H32 B Cu F4 O P2'
_chemical_formula_iupac     '[Cu (C18 H15 P)2 (H2 O)] B F4'
_chemical_formula_weight     692.91
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     13.9737(14)
_cell_length_b     12.4258(11)
_cell_length_c     19.4276(18)
_cell_angle_alpha     90.00
_cell_angle_beta     94.5210(10)
_cell_angle_gamma     90.00
_cell_volume     3362.8(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2641
_cell_measurement_theta_min     2.197
_cell_measurement_theta_max     21.598
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.19
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.369
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1424
_exptl_absorpt_coefficient_mu     0.794
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7017
_exptl_absorpt_correction_T_max     0.8834
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII area-detector'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     17192
_diffrn_reflns_av_R_equivalents     0.0776
_diffrn_reflns_av_sigmaI/netI     0.0973
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     5914
_reflns_number_gt     3008
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1411
_refine_ls_R_factor_gt     0.0606
_refine_ls_wR_factor_gt     0.1417
_refine_ls_wR_factor_ref     0.2016
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.038
_refine_ls_number_reflns     5914
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+7.3064P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.934
_refine_diff_density_min     -0.356
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'F' 'F' 0.0171 0.0103
                         '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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'B' 'B' 0.0013 0.0007
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.36105(6) 0.80395(7) 0.13634(4) 0.0517(3) Uani d U 1 . .
    O O1 0.2503(4) 0.7985(4) 0.2037(2) 0.0875(17) Uani d U 1 . .
    H H1C 0.2344 0.8634 0.2107 0.105 Uiso d R 1 . .
    H H1D 0.2314 0.7597 0.2361 0.105 Uiso d R 1 . .
    P P1 0.50924(12) 0.81613(14) 0.18770(8) 0.0460(4) Uani d . 1 . .
    P P2 0.29834(12) 0.72605(14) 0.03854(8) 0.0464(4) Uani d . 1 . .
    C C1 0.6043(4) 0.8457(5) 0.1314(3) 0.0463(15) Uani d . 1 . .
    C C2 0.5854(5) 0.9201(6) 0.0780(3) 0.0606(19) Uani d . 1 . .
    H H2 0.5247 0.9510 0.0715 0.073 Uiso calc R 1 . .
    C C3 0.6543(6) 0.9483(6) 0.0352(4) 0.069(2) Uani d . 1 . .
    H H3 0.6399 0.9972 -0.0003 0.082 Uiso calc R 1 . .
    C C4 0.7436(6) 0.9051(6) 0.0442(4) 0.067(2) Uani d . 1 . .
    H H4 0.7902 0.9242 0.0149 0.081 Uiso calc R 1 . .
    C C5 0.7649(5) 0.8330(6) 0.0971(4) 0.068(2) Uani d . 1 . .
    H H5 0.8265 0.8044 0.1038 0.082 Uiso calc R 1 . .
    C C6 0.6956(5) 0.8025(6) 0.1404(3) 0.0583(18) Uani d . 1 . .
    H H6 0.7105 0.7530 0.1756 0.070 Uiso calc R 1 . .
    C C7 0.5344(5) 0.9112(5) 0.2578(3) 0.0512(17) Uani d . 1 . .
    C C8 0.6274(5) 0.9386(6) 0.2829(3) 0.0610(19) Uani d . 1 . .
    H H8 0.6793 0.9041 0.2652 0.073 Uiso calc R 1 . .
    C C9 0.6440(6) 1.0154(6) 0.3332(4) 0.070(2) Uani d . 1 . .
    H H9 0.7066 1.0337 0.3487 0.084 Uiso calc R 1 . .
    C C10 0.5692(7) 1.0643(7) 0.3602(4) 0.077(2) Uani d . 1 . .
    H H10 0.5807 1.1151 0.3950 0.092 Uiso calc R 1 . .
    C C11 0.4772(6) 1.0403(7) 0.3370(4) 0.083(3) Uani d . 1 . .
    H H11 0.4262 1.0753 0.3554 0.100 Uiso calc R 1 . .
    C C12 0.4599(5) 0.9630(6) 0.2857(3) 0.067(2) Uani d . 1 . .
    H H12 0.3970 0.9462 0.2702 0.080 Uiso calc R 1 . .
    C C13 0.5397(5) 0.6851(5) 0.2224(3) 0.0527(17) Uani d . 1 . .
    C C14 0.5584(6) 0.6645(6) 0.2916(4) 0.077(2) Uani d . 1 . .
    H H14 0.5589 0.7206 0.3234 0.092 Uiso calc R 1 . .
    C C15 0.5764(7) 0.5595(8) 0.3144(5) 0.105(3) Uani d . 1 . .
    H H15 0.5880 0.5459 0.3614 0.126 Uiso calc R 1 . .
    C C16 0.5774(8) 0.4772(8) 0.2688(5) 0.106(3) Uani d . 1 . .
    H H16 0.5910 0.4078 0.2845 0.127 Uiso calc R 1 . .
    C C17 0.5585(7) 0.4957(7) 0.2005(5) 0.094(3) Uani d . 1 . .
    H H17 0.5586 0.4392 0.1691 0.113 Uiso calc R 1 . .
    C C18 0.5394(6) 0.5986(6) 0.1781(4) 0.075(2) Uani d . 1 . .
    H H18 0.5257 0.6105 0.1311 0.090 Uiso calc R 1 . .
    C C19 0.3094(4) 0.5817(5) 0.0445(3) 0.0479(16) Uani d . 1 . .
    C C20 0.2846(5) 0.5319(6) 0.1046(4) 0.067(2) Uani d . 1 . .
    H H20 0.2710 0.5738 0.1422 0.080 Uiso calc R 1 . .
    C C21 0.2797(6) 0.4224(7) 0.1093(4) 0.077(2) Uani d . 1 . .
    H H21 0.2616 0.3908 0.1496 0.092 Uiso calc R 1 . .
    C C22 0.3010(6) 0.3593(7) 0.0560(4) 0.077(2) Uani d . 1 . .
    H H22 0.2961 0.2849 0.0593 0.092 Uiso calc R 1 . .
    C C23 0.3296(6) 0.4054(7) -0.0029(4) 0.081(2) Uani d . 1 . .
    H H23 0.3467 0.3624 -0.0392 0.097 Uiso calc R 1 . .
    C C24 0.3332(5) 0.5159(6) -0.0084(4) 0.066(2) Uani d . 1 . .
    H H24 0.3521 0.5466 -0.0488 0.080 Uiso calc R 1 . .
    C C25 0.1693(5) 0.7425(6) 0.0208(3) 0.0487(16) Uani d . 1 . .
    C C26 0.1270(5) 0.8370(6) 0.0406(4) 0.070(2) Uani d . 1 . .
    H H26 0.1638 0.8891 0.0645 0.084 Uiso calc R 1 . .
    C C27 0.0280(6) 0.8544(8) 0.0245(4) 0.083(3) Uani d . 1 . .
    H H27 -0.0007 0.9177 0.0380 0.099 Uiso calc R 1 . .
    C C28 -0.0256(6) 0.7771(8) -0.0113(4) 0.079(2) Uani d . 1 . .
    H H28 -0.0904 0.7894 -0.0235 0.095 Uiso calc R 1 . .
    C C29 0.0150(5) 0.6832(7) -0.0291(4) 0.073(2) Uani d . 1 . .
    H H29 -0.0223 0.6302 -0.0520 0.088 Uiso calc R 1 . .
    C C30 0.1115(5) 0.6663(6) -0.0133(3) 0.0610(19) Uani d . 1 . .
    H H30 0.1386 0.6016 -0.0259 0.073 Uiso calc R 1 . .
    C C31 0.3468(5) 0.7605(5) -0.0425(3) 0.0512(17) Uani d . 1 . .
    C C32 0.4439(5) 0.7700(6) -0.0454(4) 0.065(2) Uani d . 1 . .
    H H32 0.4840 0.7570 -0.0057 0.078 Uiso calc R 1 . .
    C C33 0.4846(6) 0.7984(6) -0.1059(4) 0.074(2) Uani d . 1 . .
    H H33 0.5509 0.8030 -0.1069 0.089 Uiso calc R 1 . .
    C C34 0.4255(6) 0.8195(7) -0.1639(4) 0.076(2) Uani d . 1 . .
    H H34 0.4519 0.8389 -0.2046 0.091 Uiso calc R 1 . .
    C C35 0.3292(6) 0.8125(7) -0.1625(4) 0.080(2) Uani d . 1 . .
    H H35 0.2896 0.8278 -0.2021 0.096 Uiso calc R 1 . .
    C C36 0.2894(5) 0.7826(6) -0.1026(3) 0.067(2) Uani d . 1 . .
    H H36 0.2231 0.7771 -0.1023 0.080 Uiso calc R 1 . .
    B B1 0.2480(10) 1.0703(10) 0.1638(6) 0.086(3) Uani d . 1 . .
    F F1 0.3118(4) 1.0059(4) 0.1338(2) 0.0998(15) Uani d . 1 A .
    F F2 0.206(2) 1.010(2) 0.2129(18) 0.108(7) Uani d P 0.67(6) A 1
    F F3 0.3076(17) 1.150(2) 0.1979(18) 0.134(9) Uani d P 0.67(6) A 1
    F F4 0.188(2) 1.115(3) 0.1190(10) 0.134(10) Uani d P 0.67(6) A 1
    F F2' 0.258(5) 1.174(2) 0.162(3) 0.138(17) Uani d P 0.33(6) A 2
    F F3' 0.155(3) 1.054(5) 0.123(3) 0.125(15) Uani d P 0.33(6) A 2
    F F4' 0.232(5) 1.050(6) 0.228(2) 0.110(15) Uani d P 0.33(6) A 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.0530(5) 0.0605(6) 0.0401(5) 0.0008(4) -0.0054(3) -0.0045(4)
    O1 0.121(4) 0.076(4) 0.069(3) -0.003(3) 0.034(3) 0.015(3)
    P1 0.0515(10) 0.0508(11) 0.0342(9) 0.0055(9) -0.0063(7) -0.0053(8)
    P2 0.0489(10) 0.0510(11) 0.0378(9) 0.0044(8) -0.0063(7) -0.0019(8)
    C1 0.053(4) 0.044(4) 0.040(4) -0.001(3) -0.005(3) -0.009(3)
    C2 0.068(5) 0.055(5) 0.058(4) 0.013(4) -0.003(4) 0.000(4)
    C3 0.085(6) 0.058(5) 0.062(5) -0.002(5) 0.004(4) 0.008(4)
    C4 0.082(6) 0.059(5) 0.063(5) -0.002(4) 0.016(4) -0.004(4)
    C5 0.062(5) 0.075(6) 0.069(5) 0.012(4) 0.009(4) -0.012(4)
    C6 0.066(5) 0.059(5) 0.050(4) 0.010(4) 0.000(4) 0.003(3)
    C7 0.063(4) 0.052(4) 0.037(4) 0.004(4) -0.005(3) -0.007(3)
    C8 0.067(5) 0.067(5) 0.048(4) 0.001(4) -0.008(3) -0.011(4)
    C9 0.080(5) 0.072(6) 0.056(5) -0.007(5) -0.010(4) -0.012(4)
    C10 0.110(7) 0.069(6) 0.050(5) -0.006(5) 0.002(5) -0.019(4)
    C11 0.089(6) 0.089(7) 0.074(6) 0.004(5) 0.022(5) -0.032(5)
    C12 0.070(5) 0.075(5) 0.055(4) 0.002(4) 0.002(4) -0.020(4)
    C13 0.059(4) 0.055(5) 0.042(4) -0.001(4) -0.006(3) -0.002(3)
    C14 0.108(6) 0.060(5) 0.058(5) -0.002(5) -0.016(4) 0.003(4)
    C15 0.161(10) 0.080(7) 0.068(6) 0.000(7) -0.028(6) 0.024(5)
    C16 0.153(9) 0.062(6) 0.097(8) 0.014(6) -0.023(7) 0.016(6)
    C17 0.136(8) 0.060(6) 0.085(7) 0.013(6) -0.007(6) -0.004(5)
    C18 0.105(6) 0.059(5) 0.059(5) 0.016(5) -0.004(4) 0.002(4)
    C19 0.050(4) 0.053(4) 0.040(4) 0.006(3) -0.001(3) 0.000(3)
    C20 0.088(6) 0.057(5) 0.057(5) 0.009(4) 0.014(4) 0.000(4)
    C21 0.099(6) 0.064(6) 0.069(5) 0.007(5) 0.016(5) 0.011(4)
    C22 0.096(6) 0.054(5) 0.080(6) 0.010(5) 0.002(5) 0.004(5)
    C23 0.107(7) 0.062(6) 0.073(6) 0.014(5) 0.013(5) -0.010(4)
    C24 0.084(5) 0.060(5) 0.056(5) 0.011(4) 0.009(4) 0.001(4)
    C25 0.052(4) 0.054(4) 0.040(4) 0.013(3) 0.002(3) 0.004(3)
    C26 0.070(5) 0.066(5) 0.072(5) 0.013(4) -0.001(4) 0.000(4)
    C27 0.077(6) 0.082(6) 0.091(6) 0.035(5) 0.014(5) 0.012(5)
    C28 0.060(5) 0.106(8) 0.071(6) 0.017(5) -0.004(4) 0.009(5)
    C29 0.052(4) 0.102(7) 0.063(5) 0.002(5) -0.007(4) -0.007(5)
    C30 0.054(4) 0.074(5) 0.053(4) 0.009(4) -0.006(3) -0.007(4)
    C31 0.057(4) 0.054(4) 0.042(4) 0.000(3) -0.002(3) 0.002(3)
    C32 0.063(5) 0.075(5) 0.056(5) 0.003(4) 0.002(4) 0.009(4)
    C33 0.067(5) 0.081(6) 0.075(5) 0.004(4) 0.019(4) 0.013(5)
    C34 0.091(6) 0.081(6) 0.058(5) -0.002(5) 0.018(5) 0.008(4)
    C35 0.088(6) 0.099(7) 0.051(5) -0.011(5) -0.005(4) 0.018(4)
    C36 0.063(5) 0.086(6) 0.050(4) -0.009(4) -0.001(4) 0.012(4)
    B1 0.123(10) 0.058(8) 0.075(8) 0.007(8) 0.003(8) 0.002(6)
    F1 0.111(4) 0.107(4) 0.085(3) 0.013(3) 0.026(3) 0.007(3)
    F2 0.131(14) 0.094(13) 0.108(16) 0.015(9) 0.058(12) 0.023(9)
    F3 0.134(12) 0.113(11) 0.151(18) -0.001(10) -0.009(11) -0.046(11)
    F4 0.139(14) 0.14(2) 0.119(9) 0.048(15) -0.014(9) 0.047(13)
    F2' 0.18(4) 0.097(19) 0.14(3) -0.014(19) -0.01(3) 0.015(17)
    F3' 0.14(2) 0.10(3) 0.13(2) 0.02(2) -0.016(18) -0.024(19)
    F4' 0.15(3) 0.12(4) 0.060(15) 0.02(3) 0.013(16) 0.013(18)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 2.105(5) y
    Cu1 P1 . 2.2318(18) y
    Cu1 P2 . 2.2478(18) y
    O1 H1C . 0.8500 ?
    O1 H1D . 0.8500 ?
    P1 C13 . 1.800(7) ?
    P1 C7 . 1.816(6) ?
    P1 C1 . 1.823(6) ?
    P2 C19 . 1.803(7) ?
    P2 C31 . 1.814(6) ?
    P2 C25 . 1.820(6) ?
    C1 C6 . 1.383(8) ?
    C1 C2 . 1.400(9) ?
    C2 C3 . 1.366(9) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.357(10) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.378(10) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.385(9) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C12 . 1.373(9) ?
    C7 C8 . 1.394(9) ?
    C8 C9 . 1.374(9) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.350(10) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.362(10) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.391(10) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.374(9) ?
    C13 C18 . 1.377(9) ?
    C14 C15 . 1.393(11) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.354(12) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.352(11) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.370(10) ?
    C17 H17 . 0.9300 ?
    C18 H18 . 0.9300 ?
    C19 C24 . 1.375(9) ?
    C19 C20 . 1.389(9) ?
    C20 C21 . 1.366(10) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.349(10) ?
    C21 H21 . 0.9300 ?
    C22 C23 . 1.368(10) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.377(10) ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9300 ?
    C25 C30 . 1.380(9) ?
    C25 C26 . 1.382(9) ?
    C26 C27 . 1.410(10) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.373(11) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.355(11) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.375(9) ?
    C29 H29 . 0.9300 ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.367(9) ?
    C31 C36 . 1.390(9) ?
    C32 C33 . 1.391(9) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.369(10) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.351(10) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.381(9) ?
    C35 H35 . 0.9300 ?
    C36 H36 . 0.9300 ?
    B1 F4 . 1.285(19) ?
    B1 F2' . 1.30(3) ?
    B1 F4' . 1.31(5) ?
    B1 F1 . 1.363(12) ?
    B1 F2 . 1.38(3) ?
    B1 F3 . 1.42(2) ?
    B1 F3' . 1.48(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 P1 . . 115.18(16) ?
    O1 Cu1 P2 . . 104.80(16) ?
    P1 Cu1 P2 . . 133.89(7) ?
    Cu1 O1 H1C . . 106.5 ?
    Cu1 O1 H1D . . 139.8 ?
    H1C O1 H1D . . 108.6 ?
    C13 P1 C7 . . 106.4(3) ?
    C13 P1 C1 . . 104.2(3) ?
    C7 P1 C1 . . 102.2(3) ?
    C13 P1 Cu1 . . 106.8(2) ?
    C7 P1 Cu1 . . 119.8(2) ?
    C1 P1 Cu1 . . 116.1(2) ?
    C19 P2 C31 . . 104.8(3) ?
    C19 P2 C25 . . 101.7(3) ?
    C31 P2 C25 . . 103.9(3) ?
    C19 P2 Cu1 . . 110.4(2) ?
    C31 P2 Cu1 . . 119.0(2) ?
    C25 P2 Cu1 . . 115.2(2) ?
    C6 C1 C2 . . 118.0(6) ?
    C6 C1 P1 . . 123.7(5) ?
    C2 C1 P1 . . 118.3(5) ?
    C3 C2 C1 . . 121.3(7) ?
    C3 C2 H2 . . 119.4 ?
    C1 C2 H2 . . 119.4 ?
    C4 C3 C2 . . 120.3(7) ?
    C4 C3 H3 . . 119.8 ?
    C2 C3 H3 . . 119.8 ?
    C3 C4 C5 . . 119.8(7) ?
    C3 C4 H4 . . 120.1 ?
    C5 C4 H4 . . 120.1 ?
    C4 C5 C6 . . 120.7(7) ?
    C4 C5 H5 . . 119.7 ?
    C6 C5 H5 . . 119.7 ?
    C1 C6 C5 . . 119.9(6) ?
    C1 C6 H6 . . 120.0 ?
    C5 C6 H6 . . 120.0 ?
    C12 C7 C8 . . 117.6(6) ?
    C12 C7 P1 . . 119.6(5) ?
    C8 C7 P1 . . 122.8(5) ?
    C9 C8 C7 . . 121.3(7) ?
    C9 C8 H8 . . 119.4 ?
    C7 C8 H8 . . 119.4 ?
    C10 C9 C8 . . 119.8(7) ?
    C10 C9 H9 . . 120.1 ?
    C8 C9 H9 . . 120.1 ?
    C9 C10 C11 . . 120.9(7) ?
    C9 C10 H10 . . 119.6 ?
    C11 C10 H10 . . 119.6 ?
    C10 C11 C12 . . 119.6(7) ?
    C10 C11 H11 . . 120.2 ?
    C12 C11 H11 . . 120.2 ?
    C7 C12 C11 . . 120.8(7) ?
    C7 C12 H12 . . 119.6 ?
    C11 C12 H12 . . 119.6 ?
    C14 C13 C18 . . 117.2(7) ?
    C14 C13 P1 . . 123.8(6) ?
    C18 C13 P1 . . 118.9(5) ?
    C13 C14 C15 . . 120.0(8) ?
    C13 C14 H14 . . 120.0 ?
    C15 C14 H14 . . 120.0 ?
    C16 C15 C14 . . 120.7(8) ?
    C16 C15 H15 . . 119.6 ?
    C14 C15 H15 . . 119.6 ?
    C17 C16 C15 . . 120.2(9) ?
    C17 C16 H16 . . 119.9 ?
    C15 C16 H16 . . 119.9 ?
    C16 C17 C18 . . 119.2(8) ?
    C16 C17 H17 . . 120.4 ?
    C18 C17 H17 . . 120.4 ?
    C17 C18 C13 . . 122.6(7) ?
    C17 C18 H18 . . 118.7 ?
    C13 C18 H18 . . 118.7 ?
    C24 C19 C20 . . 117.0(7) ?
    C24 C19 P2 . . 124.6(5) ?
    C20 C19 P2 . . 118.1(5) ?
    C21 C20 C19 . . 121.1(7) ?
    C21 C20 H20 . . 119.4 ?
    C19 C20 H20 . . 119.4 ?
    C22 C21 C20 . . 120.8(8) ?
    C22 C21 H21 . . 119.6 ?
    C20 C21 H21 . . 119.6 ?
    C21 C22 C23 . . 119.7(8) ?
    C21 C22 H22 . . 120.2 ?
    C23 C22 H22 . . 120.2 ?
    C22 C23 C24 . . 119.8(8) ?
    C22 C23 H23 . . 120.1 ?
    C24 C23 H23 . . 120.1 ?
    C19 C24 C23 . . 121.5(7) ?
    C19 C24 H24 . . 119.2 ?
    C23 C24 H24 . . 119.2 ?
    C30 C25 C26 . . 118.0(6) ?
    C30 C25 P2 . . 123.2(5) ?
    C26 C25 P2 . . 118.8(6) ?
    C25 C26 C27 . . 120.2(8) ?
    C25 C26 H26 . . 119.9 ?
    C27 C26 H26 . . 119.9 ?
    C28 C27 C26 . . 119.4(8) ?
    C28 C27 H27 . . 120.3 ?
    C26 C27 H27 . . 120.3 ?
    C29 C28 C27 . . 120.6(8) ?
    C29 C28 H28 . . 119.7 ?
    C27 C28 H28 . . 119.7 ?
    C28 C29 C30 . . 119.8(8) ?
    C28 C29 H29 . . 120.1 ?
    C30 C29 H29 . . 120.1 ?
    C29 C30 C25 . . 121.9(7) ?
    C29 C30 H30 . . 119.0 ?
    C25 C30 H30 . . 119.0 ?
    C32 C31 C36 . . 117.2(6) ?
    C32 C31 P2 . . 119.7(5) ?
    C36 C31 P2 . . 123.0(5) ?
    C31 C32 C33 . . 122.0(7) ?
    C31 C32 H32 . . 119.0 ?
    C33 C32 H32 . . 119.0 ?
    C34 C33 C32 . . 118.9(7) ?
    C34 C33 H33 . . 120.5 ?
    C32 C33 H33 . . 120.5 ?
    C35 C34 C33 . . 120.6(7) ?
    C35 C34 H34 . . 119.7 ?
    C33 C34 H34 . . 119.7 ?
    C34 C35 C36 . . 120.1(7) ?
    C34 C35 H35 . . 120.0 ?
    C36 C35 H35 . . 120.0 ?
    C35 C36 C31 . . 121.2(7) ?
    C35 C36 H36 . . 119.4 ?
    C31 C36 H36 . . 119.4 ?
    F4 B1 F1 . . 112.3(13) ?
    F4 B1 F2 . . 114.1(18) ?
    F1 B1 F2 . . 107.7(14) ?
    F4 B1 F3 . . 110.3(14) ?
    F1 B1 F3 . . 103.1(12) ?
    F2 B1 F3 . . 108.8(13) ?
    F2' B1 F4' . . 104(3) ?
    F2' B1 F3' . . 103(2) ?
    F4' B1 F3' . . 106(3) ?
    F1 B1 F3' . . 105.6(16) ?
    F2' B1 F1 . . 120(2) ?
    F4' B1 F1 . . 117(3) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 Cu1 P1 C13 . . . . 75.2(3) ?
    P2 Cu1 P1 C13 . . . . -72.4(2) ?
    O1 Cu1 P1 C7 . . . . -45.7(3) ?
    P2 Cu1 P1 C7 . . . . 166.8(2) ?
    O1 Cu1 P1 C1 . . . . -169.2(3) ?
    P2 Cu1 P1 C1 . . . . 43.3(3) ?
    O1 Cu1 P2 C19 . . . . -83.8(3) ?
    P1 Cu1 P2 C19 . . . . 66.0(2) ?
    O1 Cu1 P2 C31 . . . . 155.1(3) ?
    P1 Cu1 P2 C31 . . . . -55.1(3) ?
    O1 Cu1 P2 C25 . . . . 30.6(3) ?
    P1 Cu1 P2 C25 . . . . -179.5(2) ?
    C13 P1 C1 C6 . . . . -26.4(6) ?
    C7 P1 C1 C6 . . . . 84.2(6) ?
    Cu1 P1 C1 C6 . . . . -143.5(5) ?
    C13 P1 C1 C2 . . . . 156.7(5) ?
    C7 P1 C1 C2 . . . . -92.7(5) ?
    Cu1 P1 C1 C2 . . . . 39.6(6) ?
    C6 C1 C2 C3 . . . . 1.0(10) ?
    P1 C1 C2 C3 . . . . 178.1(6) ?
    C1 C2 C3 C4 . . . . -0.8(11) ?
    C2 C3 C4 C5 . . . . -0.3(12) ?
    C3 C4 C5 C6 . . . . 1.1(11) ?
    C2 C1 C6 C5 . . . . -0.2(10) ?
    P1 C1 C6 C5 . . . . -177.1(5) ?
    C4 C5 C6 C1 . . . . -0.8(11) ?
    C13 P1 C7 C12 . . . . -111.1(6) ?
    C1 P1 C7 C12 . . . . 139.9(6) ?
    Cu1 P1 C7 C12 . . . . 10.0(7) ?
    C13 P1 C7 C8 . . . . 72.0(6) ?
    C1 P1 C7 C8 . . . . -37.0(6) ?
    Cu1 P1 C7 C8 . . . . -166.9(5) ?
    C12 C7 C8 C9 . . . . -0.7(10) ?
    P1 C7 C8 C9 . . . . 176.2(6) ?
    C7 C8 C9 C10 . . . . 1.3(11) ?
    C8 C9 C10 C11 . . . . -1.5(13) ?
    C9 C10 C11 C12 . . . . 1.1(13) ?
    C8 C7 C12 C11 . . . . 0.3(11) ?
    P1 C7 C12 C11 . . . . -176.7(6) ?
    C10 C11 C12 C7 . . . . -0.5(13) ?
    C7 P1 C13 C14 . . . . 12.0(7) ?
    C1 P1 C13 C14 . . . . 119.6(6) ?
    Cu1 P1 C13 C14 . . . . -117.1(6) ?
    C7 P1 C13 C18 . . . . -171.7(6) ?
    C1 P1 C13 C18 . . . . -64.2(6) ?
    Cu1 P1 C13 C18 . . . . 59.2(6) ?
    C18 C13 C14 C15 . . . . 0.3(12) ?
    P1 C13 C14 C15 . . . . 176.6(7) ?
    C13 C14 C15 C16 . . . . 1.1(15) ?
    C14 C15 C16 C17 . . . . -1.5(17) ?
    C15 C16 C17 C18 . . . . 0.6(17) ?
    C16 C17 C18 C13 . . . . 0.8(15) ?
    C14 C13 C18 C17 . . . . -1.3(12) ?
    P1 C13 C18 C17 . . . . -177.8(7) ?
    C31 P2 C19 C24 . . . . -10.6(7) ?
    C25 P2 C19 C24 . . . . 97.4(6) ?
    Cu1 P2 C19 C24 . . . . -139.8(5) ?
    C31 P2 C19 C20 . . . . 175.1(5) ?
    C25 P2 C19 C20 . . . . -76.9(6) ?
    Cu1 P2 C19 C20 . . . . 45.8(6) ?
    C24 C19 C20 C21 . . . . -3.0(11) ?
    P2 C19 C20 C21 . . . . 171.7(6) ?
    C19 C20 C21 C22 . . . . 1.4(13) ?
    C20 C21 C22 C23 . . . . 1.4(13) ?
    C21 C22 C23 C24 . . . . -2.4(13) ?
    C20 C19 C24 C23 . . . . 2.0(11) ?
    P2 C19 C24 C23 . . . . -172.4(6) ?
    C22 C23 C24 C19 . . . . 0.7(12) ?
    C19 P2 C25 C30 . . . . -28.7(6) ?
    C31 P2 C25 C30 . . . . 80.0(6) ?
    Cu1 P2 C25 C30 . . . . -148.0(5) ?
    C19 P2 C25 C26 . . . . 153.1(5) ?
    C31 P2 C25 C26 . . . . -98.3(6) ?
    Cu1 P2 C25 C26 . . . . 33.7(6) ?
    C30 C25 C26 C27 . . . . -1.5(10) ?
    P2 C25 C26 C27 . . . . 176.8(6) ?
    C25 C26 C27 C28 . . . . -0.4(12) ?
    C26 C27 C28 C29 . . . . 2.3(13) ?
    C27 C28 C29 C30 . . . . -2.2(12) ?
    C28 C29 C30 C25 . . . . 0.2(11) ?
    C26 C25 C30 C29 . . . . 1.6(10) ?
    P2 C25 C30 C29 . . . . -176.6(5) ?
    C19 P2 C31 C32 . . . . -81.9(6) ?
    C25 P2 C31 C32 . . . . 171.8(6) ?
    Cu1 P2 C31 C32 . . . . 42.0(7) ?
    C19 P2 C31 C36 . . . . 100.8(6) ?
    C25 P2 C31 C36 . . . . -5.5(7) ?
    Cu1 P2 C31 C36 . . . . -135.3(6) ?
    C36 C31 C32 C33 . . . . -1.2(11) ?
    P2 C31 C32 C33 . . . . -178.7(6) ?
    C31 C32 C33 C34 . . . . 1.3(12) ?
    C32 C33 C34 C35 . . . . -0.3(13) ?
    C33 C34 C35 C36 . . . . -0.7(13) ?
    C34 C35 C36 C31 . . . . 0.8(13) ?
    C32 C31 C36 C35 . . . . 0.1(11) ?
    P2 C31 C36 C35 . . . . 177.5(6) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1C F2 . 0.85 1.87 2.71(3) 171 yes
    O1 H1D F3 2_545 0.85 1.98 2.82(3) 171 yes
    C28 H28 F4 3_575 0.93 2.51 3.25(3) 137 yes