#------------------------------------------------------------------------------
#$Date: 2022-01-12 13:13:34 +0200 (Wed, 12 Jan 2022) $
#$Revision: 272005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565971.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565971
loop_
_publ_author_name
'Zheng, Dan'
'Huang, Ting-Hong'
'Luo, Cheng'
'Tang, Jing'
_publ_section_title
;
 Structural characterization, DFT studies and luminescent properties of
 dinuclear copper(I)-diimine complexes with the S-shape configurations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120639
_journal_paper_doi               10.1016/j.ica.2021.120639
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C94 H72 Cu2 N4 O2 P4, 2(B F4)'
_chemical_formula_sum            'C94 H72 B2 Cu2 F8 N4 O2 P4'
_chemical_formula_weight         1714.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                111.293(4)
_cell_angle_beta                 91.589(4)
_cell_angle_gamma                98.853(4)
_cell_formula_units_Z            1
_cell_length_a                   10.211(2)
_cell_length_b                   14.868(3)
_cell_length_c                   16.393(3)
_cell_measurement_reflns_used    5025
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.46
_cell_volume                     2281.8(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20241
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.923
_diffrn_reflns_theta_min         1.339
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0873 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.8183.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear bluish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      .
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_preparation       'the compound was obtained from solution'
_exptl_crystal_recrystallization_method
'the crystal was obtained from solution'
_refine_diff_density_max         2.779
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1910P)²+1.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2859
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7515
_reflns_number_total             10455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zd-complex3.cif
_cod_data_source_block           zd
_cod_database_code               1565971
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C46(H46), C47(H47)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.52637(5) 0.78595(4) 0.71300(3) 0.02693(19) Uani 1 1 d . . . . .
P1 P 0.51026(10) 0.87592(8) 0.63115(7) 0.0248(3) Uani 1 1 d . . . . .
P2 P 0.73672(11) 0.80468(8) 0.77064(7) 0.0270(3) Uani 1 1 d . . . . .
O1 O 0.6655(3) 0.9986(2) 0.8078(2) 0.0321(7) Uani 1 1 d . . . . .
N1 N 0.3890(4) 0.8036(3) 0.8066(3) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.4323(4) 0.6408(3) 0.6788(2) 0.0307(8) Uani 1 1 d . . . . .
C1 C 0.6444(4) 0.8791(3) 0.5607(3) 0.0253(8) Uani 1 1 d . . . . .
C2 C 0.7190(4) 0.9665(3) 0.5613(3) 0.0304(9) Uani 1 1 d . . . . .
H2 H 0.7014 1.0265 0.5990 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8191(5) 0.9637(4) 0.5056(3) 0.0381(11) Uani 1 1 d . . . . .
H3 H 0.8694 1.0219 0.5068 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8454(5) 0.8740(5) 0.4475(3) 0.0434(12) Uani 1 1 d . . . . .
H4 H 0.9122 0.8726 0.4099 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7717(5) 0.7882(4) 0.4464(3) 0.0408(11) Uani 1 1 d . . . . .
H5 H 0.7889 0.7284 0.4080 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6702(5) 0.7903(4) 0.5032(3) 0.0342(10) Uani 1 1 d . . . . .
H6 H 0.6203 0.7318 0.5020 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3601(4) 0.8374(3) 0.5554(3) 0.0279(9) Uani 1 1 d . . . . .
C8 C 0.3608(5) 0.8255(4) 0.4665(3) 0.0343(10) Uani 1 1 d . . . . .
H8 H 0.4393 0.8451 0.4453 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2459(5) 0.7849(4) 0.4098(3) 0.0431(12) Uani 1 1 d . . . . .
H9 H 0.2480 0.7760 0.3508 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1292(5) 0.7577(4) 0.4408(4) 0.0487(14) Uani 1 1 d . . . . .
H10 H 0.0527 0.7288 0.4023 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1246(5) 0.7728(5) 0.5270(5) 0.0544(15) Uani 1 1 d . . . . .
H11 H 0.0435 0.7579 0.5478 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2394(5) 0.8102(4) 0.5852(3) 0.0384(11) Uani 1 1 d . . . . .
H12 H 0.2354 0.8169 0.6437 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5079(4) 1.0037(3) 0.6979(3) 0.0279(9) Uani 1 1 d . . . . .
C14 C 0.4249(5) 1.0585(3) 0.6720(3) 0.0330(9) Uani 1 1 d . . . . .
H14 H 0.3721 1.0295 0.6189 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4214(5) 1.1549(4) 0.7250(3) 0.0416(11) Uani 1 1 d . . . . .
H15 H 0.3665 1.1901 0.7073 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4998(6) 1.1992(4) 0.8046(4) 0.0467(13) Uani 1 1 d . . . . .
H16 H 0.4972 1.2639 0.8399 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5817(6) 1.1472(4) 0.8315(3) 0.0455(12) Uani 1 1 d . . . . .
H17 H 0.6331 1.1763 0.8852 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5865(5) 1.0509(3) 0.7774(3) 0.0324(9) Uani 1 1 d . . . . .
C19 C 0.7957(5) 0.9988(3) 0.7810(3) 0.0308(9) Uani 1 1 d . . . . .
C20 C 0.8710(5) 1.0805(4) 0.7734(3) 0.0407(11) Uani 1 1 d . . . . .
H20 H 0.8362 1.1377 0.7849 0.049 Uiso 1 1 calc R U . . .
C21 C 0.9985(5) 1.0759(4) 0.7486(3) 0.0422(12) Uani 1 1 d . . . . .
H21 H 1.0497 1.1302 0.7426 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0506(5) 0.9916(4) 0.7325(3) 0.0449(12) Uani 1 1 d . . . . .
H22 H 1.1367 0.9894 0.7158 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9758(5) 0.9104(4) 0.7411(3) 0.0392(11) Uani 1 1 d . . . . .
H23 H 1.0124 0.8542 0.7307 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8451(4) 0.9119(3) 0.7653(3) 0.0296(9) Uani 1 1 d . . . . .
C25 C 0.7534(5) 0.8184(3) 0.8855(3) 0.0325(9) Uani 1 1 d . . . . .
C26 C 0.6612(6) 0.7620(5) 0.9135(4) 0.0528(15) Uani 1 1 d . . . . .
H26 H 0.5910 0.7201 0.8741 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6695(7) 0.7655(6) 0.9990(4) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.6029 0.7289 1.0173 0.088 Uiso 1 1 calc R U . . .
C28 C 0.7747(7) 0.8222(6) 1.0558(4) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.7820 0.8224 1.1126 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8702(7) 0.8792(5) 1.0305(3) 0.0567(16) Uani 1 1 d . . . . .
H29 H 0.9418 0.9186 1.0701 0.068 Uiso 1 1 calc R U . . .
C30 C 0.8601(6) 0.8783(4) 0.9454(3) 0.0428(12) Uani 1 1 d . . . . .
H30 H 0.9247 0.9177 0.9284 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8245(5) 0.7034(3) 0.7179(3) 0.0367(10) Uani 1 1 d . . . . .
C32 C 0.8911(7) 0.6598(5) 0.7624(4) 0.0608(18) Uani 1 1 d . . . . .
H32 H 0.8988 0.6843 0.8235 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9487(8) 0.5766(6) 0.7148(6) 0.084(3) Uani 1 1 d . . . . .
H33 H 0.9920 0.5458 0.7450 0.101 Uiso 1 1 calc R U . . .
C34 C 0.9406(7) 0.5422(5) 0.6260(5) 0.071(2) Uani 1 1 d . . . . .
H34 H 0.9804 0.4889 0.5954 0.085 Uiso 1 1 calc R U . . .
C35 C 0.8731(7) 0.5862(5) 0.5803(5) 0.0627(17) Uani 1 1 d . . . . .
H35 H 0.8665 0.5620 0.5191 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8169(6) 0.6649(4) 0.6253(4) 0.0494(13) Uani 1 1 d . . . . .
H36 H 0.7722 0.6940 0.5943 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3683(6) 0.8861(4) 0.8704(4) 0.0504(14) Uani 1 1 d . . . . .
H37 H 0.4132 0.9462 0.8722 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2805(7) 0.8842(6) 0.9348(4) 0.0647(18) Uani 1 1 d . . . . .
H38 H 0.2674 0.9422 0.9784 0.078 Uiso 1 1 calc R U . . .
C39 C 0.2152(7) 0.7958(6) 0.9320(4) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.1574 0.7933 0.9743 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2340(6) 0.7110(5) 0.8676(4) 0.0531(14) Uani 1 1 d . . . . .
H40 H 0.1896 0.6504 0.8651 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3224(5) 0.7177(4) 0.8050(3) 0.0373(10) Uani 1 1 d . . . . .
C42 C 0.3516(5) 0.6300(4) 0.7341(3) 0.0384(10) Uani 1 1 d . . . . .
H42 H 0.3118 0.5676 0.7297 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5411(5) 0.5001(4) 0.6534(3) 0.0393(11) Uani 1 1 d . . . . .
H43 H 0.5432 0.5112 0.7131 0.047 Uiso 1 1 calc R U . . .
C44 C 0.4776(5) 0.5580(3) 0.6201(3) 0.0338(10) Uani 1 1 d . . . . .
C45 C 0.4700(4) 0.5388(3) 0.5281(3) 0.0304(9) Uani 1 1 d . . . . .
C46 C 0.4019(5) 0.5938(3) 0.4913(3) 0.0359(10) Uani 1 1 d . . . . .
H46 H 0.3595 0.6429 0.5271 0.043 Uiso 1 1 calc R U . . .
C47 C 0.3991(5) 0.5741(4) 0.4023(3) 0.0416(12) Uani 1 1 d . . . . .
H47 H 0.3561 0.6113 0.3790 0.050 Uiso 1 1 calc R U . . .
F1 F 0.0577(10) 0.3044(5) 0.7516(5) 0.161(3) Uani 1 1 d . . . . .
F2 F 0.1323(9) 0.4653(5) 0.8439(5) 0.162(3) Uani 1 1 d . . . . .
F3 F 0.2672(12) 0.3585(9) 0.7893(7) 0.257(7) Uani 1 1 d . . . . .
F4 F 0.1520(7) 0.4149(4) 0.7051(5) 0.123(2) Uani 1 1 d . . . . .
B1 B 0.1533(15) 0.3843(9) 0.7758(8) 0.109(4) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 P2 112.45(5) . .
N1 Cu1 P1 113.38(12) . .
N1 Cu1 P2 112.77(12) . .
N1 Cu1 N2 79.82(16) . .
N2 Cu1 P1 124.73(11) . .
N2 Cu1 P2 109.68(11) . .
C1 P1 Cu1 115.26(14) . .
C1 P1 C7 103.63(19) . .
C7 P1 Cu1 114.94(15) . .
C13 P1 Cu1 112.11(14) . .
C13 P1 C1 105.3(2) . .
C13 P1 C7 104.5(2) . .
C24 P2 Cu1 112.85(15) . .
C25 P2 Cu1 115.23(16) . .
C25 P2 C24 105.2(2) . .
C25 P2 C31 102.6(2) . .
C31 P2 Cu1 115.60(16) . .
C31 P2 C24 104.1(2) . .
C18 O1 C19 116.4(3) . .
C37 N1 Cu1 129.2(4) . .
C41 N1 Cu1 112.6(3) . .
C41 N1 C37 118.0(4) . .
C42 N2 Cu1 112.5(3) . .
C42 N2 C44 119.3(4) . .
C44 N2 Cu1 125.3(3) . .
C2 C1 P1 122.9(3) . .
C6 C1 P1 117.6(3) . .
C6 C1 C2 119.5(4) . .
C1 C2 H2 120.0 . .
C3 C2 C1 119.9(4) . .
C3 C2 H2 120.0 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.7(5) . .
C4 C3 H3 119.7 . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.3 . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.3(5) . .
C6 C5 H5 119.8 . .
C1 C6 C5 120.1(5) . .
C1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C8 C7 P1 123.5(3) . .
C12 C7 P1 118.3(3) . .
C12 C7 C8 117.9(4) . .
C7 C8 H8 119.6 . .
C9 C8 C7 120.8(5) . .
C9 C8 H8 119.6 . .
C8 C9 H9 120.0 . .
C10 C9 C8 120.0(5) . .
C10 C9 H9 120.0 . .
C9 C10 H10 119.8 . .
C11 C10 C9 120.3(5) . .
C11 C10 H10 119.8 . .
C10 C11 H11 119.5 . .
C10 C11 C12 121.1(5) . .
C12 C11 H11 119.5 . .
C7 C12 C11 119.8(5) . .
C7 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 P1 121.6(3) . .
C18 C13 P1 121.0(3) . .
C18 C13 C14 117.4(4) . .
C13 C14 H14 119.6 . .
C15 C14 C13 120.8(4) . .
C15 C14 H14 119.6 . .
C14 C15 H15 119.9 . .
C14 C15 C16 120.2(5) . .
C16 C15 H15 119.9 . .
C15 C16 H16 119.9 . .
C17 C16 C15 120.2(5) . .
C17 C16 H16 119.9 . .
C16 C17 H17 120.3 . .
C16 C17 C18 119.4(5) . .
C18 C17 H17 120.3 . .
C13 C18 O1 119.6(4) . .
C13 C18 C17 122.0(4) . .
C17 C18 O1 118.3(4) . .
C20 C19 O1 122.2(4) . .
C20 C19 C24 122.1(5) . .
C24 C19 O1 115.6(4) . .
C19 C20 H20 120.5 . .
C21 C20 C19 119.0(5) . .
C21 C20 H20 120.5 . .
C20 C21 H21 119.7 . .
C22 C21 C20 120.6(5) . .
C22 C21 H21 119.7 . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.4(5) . .
C23 C22 H22 119.8 . .
C22 C23 H23 119.6 . .
C22 C23 C24 120.7(5) . .
C24 C23 H23 119.6 . .
C19 C24 P2 119.7(3) . .
C19 C24 C23 117.2(4) . .
C23 C24 P2 123.0(4) . .
C26 C25 P2 118.2(4) . .
C26 C25 C30 117.8(4) . .
C30 C25 P2 123.9(4) . .
C25 C26 H26 119.1 . .
C25 C26 C27 121.7(5) . .
C27 C26 H26 119.1 . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.9(6) . .
C28 C27 H27 120.1 . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.4(5) . .
C29 C28 H28 119.8 . .
C28 C29 H29 120.0 . .
C28 C29 C30 119.9(5) . .
C30 C29 H29 120.0 . .
C25 C30 H30 119.9 . .
C29 C30 C25 120.2(5) . .
C29 C30 H30 119.9 . .
C32 C31 P2 124.0(4) . .
C32 C31 C36 118.3(5) . .
C36 C31 P2 117.6(4) . .
C31 C32 H32 120.1 . .
C31 C32 C33 119.8(6) . .
C33 C32 H32 120.1 . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.3(7) . .
C34 C33 H33 119.8 . .
C33 C34 H34 119.9 . .
C33 C34 C35 120.2(6) . .
C35 C34 H34 119.9 . .
C34 C35 H35 120.2 . .
C36 C35 C34 119.6(6) . .
C36 C35 H35 120.2 . .
C31 C36 H36 119.1 . .
C35 C36 C31 121.8(6) . .
C35 C36 H36 119.1 . .
N1 C37 H37 119.0 . .
N1 C37 C38 122.0(6) . .
C38 C37 H37 119.0 . .
C37 C38 H38 120.6 . .
C39 C38 C37 118.7(6) . .
C39 C38 H38 120.6 . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.4(6) . .
C40 C39 H39 119.8 . .
C39 C40 H40 120.9 . .
C39 C40 C41 118.1(6) . .
C41 C40 H40 120.9 . .
N1 C41 C40 122.8(5) . .
N1 C41 C42 115.1(4) . .
C40 C41 C42 122.1(5) . .
N2 C42 C41 119.2(5) . .
N2 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C44 C43 H43 119.9 . .
C47 C43 H43 119.9 2_666 .
C47 C43 C44 120.2(5) 2_666 .
N2 C44 C45 120.3(4) . .
C43 C44 N2 119.5(4) . .
C43 C44 C45 120.0(4) . .
C45 C45 C44 118.8(5) 2_666 .
C46 C45 C44 121.6(4) . .
C46 C45 C45 119.6(5) . 2_666
C45 C46 H46 120.2 . .
C47 C46 C45 119.7(4) . .
C47 C46 H46 120.2 . .
C43 C47 H47 119.2 2_666 .
C46 C47 C43 121.7(4) . 2_666
C46 C47 H47 119.2 . .
F1 B1 F2 117.3(13) . .
F1 B1 F4 104.5(9) . .
F2 B1 F4 102.4(10) . .
F3 B1 F1 108.3(12) . .
F3 B1 F2 111.8(11) . .
F3 B1 F4 112.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.2307(12) .
Cu1 P2 2.2575(13) .
Cu1 N1 2.081(4) .
Cu1 N2 2.085(4) .
P1 C1 1.822(4) .
P1 C7 1.825(4) .
P1 C13 1.820(4) .
P2 C24 1.827(5) .
P2 C25 1.818(4) .
P2 C31 1.825(5) .
O1 C18 1.399(5) .
O1 C19 1.411(6) .
N1 C37 1.343(7) .
N1 C41 1.342(7) .
N2 C42 1.278(6) .
N2 C44 1.413(6) .
C1 C2 1.399(6) .
C1 C6 1.385(6) .
C2 H2 0.9300 .
C2 C3 1.385(6) .
C3 H3 0.9300 .
C3 C4 1.399(8) .
C4 H4 0.9300 .
C4 C5 1.371(8) .
C5 H5 0.9300 .
C5 C6 1.409(7) .
C6 H6 0.9300 .
C7 C8 1.404(6) .
C7 C12 1.395(6) .
C8 H8 0.9300 .
C8 C9 1.385(6) .
C9 H9 0.9300 .
C9 C10 1.369(8) .
C10 H10 0.9300 .
C10 C11 1.351(9) .
C11 H11 0.9300 .
C11 C12 1.395(8) .
C12 H12 0.9300 .
C13 C14 1.416(6) .
C13 C18 1.393(6) .
C14 H14 0.9300 .
C14 C15 1.387(7) .
C15 H15 0.9300 .
C15 C16 1.390(8) .
C16 H16 0.9300 .
C16 C17 1.384(8) .
C17 H17 0.9300 .
C17 C18 1.394(7) .
C19 C20 1.382(7) .
C19 C24 1.398(7) .
C20 H20 0.9300 .
C20 C21 1.379(8) .
C21 H21 0.9300 .
C21 C22 1.377(8) .
C22 H22 0.9300 .
C22 C23 1.380(7) .
C23 H23 0.9300 .
C23 C24 1.404(7) .
C25 C26 1.365(7) .
C25 C30 1.398(7) .
C26 H26 0.9300 .
C26 C27 1.383(8) .
C27 H27 0.9300 .
C27 C28 1.352(9) .
C28 H28 0.9300 .
C28 C29 1.366(9) .
C29 H29 0.9300 .
C29 C30 1.390(7) .
C30 H30 0.9300 .
C31 C32 1.366(8) .
C31 C36 1.409(7) .
C32 H32 0.9300 .
C32 C33 1.426(9) .
C33 H33 0.9300 .
C33 C34 1.351(11) .
C34 H34 0.9300 .
C34 C35 1.391(11) .
C35 H35 0.9300 .
C35 C36 1.358(8) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C37 C38 1.408(8) .
C38 H38 0.9300 .
C38 C39 1.365(10) .
C39 H39 0.9300 .
C39 C40 1.364(9) .
C40 H40 0.9300 .
C40 C41 1.405(7) .
C41 C42 1.477(7) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C43 C44 1.398(7) .
C43 C47 1.389(7) 2_666
C44 C45 1.427(6) .
C45 C45 1.425(9) 2_666
C45 C46 1.424(6) .
C46 H46 0.9300 .
C46 C47 1.378(7) .
C47 C43 1.389(7) 2_666
C47 H47 0.9300 .
F1 B1 1.342(16) .
F2 B1 1.364(11) .
F3 B1 1.317(15) .
F4 B1 1.390(16) .
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
Cu1 P1 C1 C2 -126.6(3) . . . .
Cu1 P1 C1 C6 54.9(4) . . . .
Cu1 P1 C7 C8 -132.5(4) . . . .
Cu1 P1 C7 C12 41.8(4) . . . .
Cu1 P1 C13 C14 -141.1(3) . . . .
Cu1 P1 C13 C18 37.9(4) . . . .
Cu1 P2 C24 C19 39.0(4) . . . .
Cu1 P2 C24 C23 -137.4(3) . . . .
Cu1 P2 C25 C26 39.9(5) . . . .
Cu1 P2 C25 C30 -144.8(4) . . . .
Cu1 P2 C31 C32 -130.4(5) . . . .
Cu1 P2 C31 C36 46.1(5) . . . .
Cu1 N1 C37 C38 -172.9(5) . . . .
Cu1 N1 C41 C40 173.7(4) . . . .
Cu1 N1 C41 C42 -4.6(5) . . . .
Cu1 N2 C42 C41 7.7(6) . . . .
Cu1 N2 C44 C43 103.0(5) . . . .
Cu1 N2 C44 C45 -71.1(5) . . . .
P1 C1 C2 C3 -179.5(3) . . . .
P1 C1 C6 C5 179.2(3) . . . .
P1 C7 C8 C9 172.1(4) . . . .
P1 C7 C12 C11 -174.8(4) . . . .
P1 C13 C14 C15 178.1(4) . . . .
P1 C13 C18 O1 -2.0(6) . . . .
P1 C13 C18 C17 -177.0(4) . . . .
P2 C25 C26 C27 177.7(6) . . . .
P2 C25 C30 C29 -175.3(5) . . . .
P2 C31 C32 C33 175.6(6) . . . .
P2 C31 C36 C35 -176.5(5) . . . .
O1 C19 C20 C21 178.7(4) . . . .
O1 C19 C24 P2 5.3(5) . . . .
O1 C19 C24 C23 -178.1(4) . . . .
N1 C37 C38 C39 0.2(11) . . . .
N1 C41 C42 N2 -2.1(7) . . . .
N2 C44 C45 C45 173.0(5) . . . 2_666
N2 C44 C45 C46 -8.3(7) . . . .
C1 P1 C7 C8 -5.8(4) . . . .
C1 P1 C7 C12 168.4(4) . . . .
C1 P1 C13 C14 92.9(4) . . . .
C1 P1 C13 C18 -88.1(4) . . . .
C1 C2 C3 C4 1.0(7) . . . .
C2 C1 C6 C5 0.7(6) . . . .
C2 C3 C4 C5 -0.5(7) . . . .
C3 C4 C5 C6 0.2(7) . . . .
C4 C5 C6 C1 -0.3(7) . . . .
C6 C1 C2 C3 -1.1(6) . . . .
C7 P1 C1 C2 107.0(3) . . . .
C7 P1 C1 C6 -71.5(4) . . . .
C7 P1 C13 C14 -16.0(4) . . . .
C7 P1 C13 C18 163.0(4) . . . .
C7 C8 C9 C10 1.4(7) . . . .
C8 C7 C12 C11 -0.2(7) . . . .
C8 C9 C10 C11 1.7(8) . . . .
C9 C10 C11 C12 -4.1(9) . . . .
C10 C11 C12 C7 3.4(9) . . . .
C12 C7 C8 C9 -2.1(7) . . . .
C13 P1 C1 C2 -2.5(4) . . . .
C13 P1 C1 C6 179.0(3) . . . .
C13 P1 C7 C8 104.2(4) . . . .
C13 P1 C7 C12 -81.6(4) . . . .
C13 C14 C15 C16 0.0(8) . . . .
C14 C13 C18 O1 177.0(4) . . . .
C14 C13 C18 C17 2.0(7) . . . .
C14 C15 C16 C17 -0.1(8) . . . .
C15 C16 C17 C18 1.1(9) . . . .
C16 C17 C18 O1 -177.2(5) . . . .
C16 C17 C18 C13 -2.2(8) . . . .
C18 O1 C19 C20 37.3(5) . . . .
C18 O1 C19 C24 -144.6(4) . . . .
C18 C13 C14 C15 -1.0(7) . . . .
C19 O1 C18 C13 89.8(5) . . . .
C19 O1 C18 C17 -95.0(5) . . . .
C19 C20 C21 C22 -0.7(7) . . . .
C20 C19 C24 P2 -176.6(3) . . . .
C20 C19 C24 C23 0.0(6) . . . .
C20 C21 C22 C23 0.0(8) . . . .
C21 C22 C23 C24 0.7(7) . . . .
C22 C23 C24 P2 175.8(4) . . . .
C22 C23 C24 C19 -0.7(7) . . . .
C24 P2 C25 C26 164.8(5) . . . .
C24 P2 C25 C30 -19.9(5) . . . .
C24 P2 C31 C32 105.2(6) . . . .
C24 P2 C31 C36 -78.3(4) . . . .
C24 C19 C20 C21 0.7(7) . . . .
C25 P2 C24 C19 -87.4(4) . . . .
C25 P2 C24 C23 96.2(4) . . . .
C25 P2 C31 C32 -4.2(6) . . . .
C25 P2 C31 C36 172.3(4) . . . .
C25 C26 C27 C28 -3.4(12) . . . .
C26 C25 C30 C29 0.0(8) . . . .
C26 C27 C28 C29 2.7(13) . . . .
C27 C28 C29 C30 -0.7(12) . . . .
C28 C29 C30 C25 -0.7(10) . . . .
C30 C25 C26 C27 2.0(10) . . . .
C31 P2 C24 C19 165.2(3) . . . .
C31 P2 C24 C23 -11.2(4) . . . .
C31 P2 C25 C26 -86.6(5) . . . .
C31 P2 C25 C30 88.8(5) . . . .
C31 C32 C33 C34 1.7(13) . . . .
C32 C31 C36 C35 0.2(9) . . . .
C32 C33 C34 C35 -1.6(13) . . . .
C33 C34 C35 C36 0.9(11) . . . .
C34 C35 C36 C31 -0.2(10) . . . .
C36 C31 C32 C33 -0.9(10) . . . .
C37 N1 C41 C40 -0.7(8) . . . .
C37 N1 C41 C42 -179.0(5) . . . .
C37 C38 C39 C40 -0.5(11) . . . .
C38 C39 C40 C41 0.2(10) . . . .
C39 C40 C41 N1 0.4(9) . . . .
C39 C40 C41 C42 178.6(6) . . . .
C40 C41 C42 N2 179.5(5) . . . .
C41 N1 C37 C38 0.4(9) . . . .
C42 N2 C44 C43 -56.4(6) . . . .
C42 N2 C44 C45 129.5(5) . . . .
C43 C44 C45 C45 -1.0(8) . . . 2_666
C43 C44 C45 C46 177.6(5) . . . .
C44 N2 C42 C41 169.6(4) . . . .
C44 C45 C46 C47 178.8(5) . . . .
C45 C45 C46 C47 -2.5(8) 2_666 . . .
C45 C46 C47 C43 1.4(8) . . . 2_666
C47 C43 C44 N2 -171.9(5) 2_666 . . .
C47 C43 C44 C45 2.2(7) 2_666 . . .
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 0.005 0.500 1.000 353 100 ' '
