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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/67/7106743.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_7106743
loop_
_publ_author_name
'Yang-Juan Li'
'Zhi-Ying Deng'
'Xue-Fei Xu'
'Hua-Bin Wu'
'Ze-Xing Cao'
'Quan-Ming Wang'
_publ_section_title
;
 Methanol triggered ligand flip isomerization in a binuclear copper(I)
 complex and the luminescence response
;
_journal_name_full               Chem.Commun.
_journal_page_first              9179
_journal_paper_doi               10.1039/c1cc12857d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C53 H45 B2 Cu2 F8 N4 P3, C H4 O'
_chemical_formula_sum            'C54 H49 B2 Cu2 F8 N4 O P3'
_chemical_formula_weight         1163.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.4910(10)
_cell_angle_beta                 89.6260(10)
_cell_angle_gamma                66.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4057(5)
_cell_length_b                   12.5265(5)
_cell_length_c                   20.1978(8)
_cell_measurement_temperature    193(2)
_cell_volume                     2556.76(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35916
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         3.935
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+3.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                11105
_reflns_number_total             12708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12857d.txt
_cod_data_source_block           asd
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106743
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.99325(3) 0.09930(2) 0.261578(14) 0.01574(8) Uani 1 1 d . . .
Cu2 Cu 0.73235(3) 0.19111(3) 0.217204(15) 0.01880(8) Uani 1 1 d . . .
P3 P 1.00024(6) 0.07573(5) 0.15221(3) 0.01703(12) Uani 1 1 d . . .
P2 P 0.90828(6) 0.29469(5) 0.27085(3) 0.01515(12) Uani 1 1 d . . .
P1 P 0.91803(6) -0.03361(5) 0.32921(3) 0.01595(12) Uani 1 1 d . . .
N2 N 0.67696(19) 0.28994(18) 0.28319(10) 0.0174(4) Uani 1 1 d . . .
N3 N 0.7539(2) 0.23447(19) 0.11616(10) 0.0200(4) Uani 1 1 d . . .
N1 N 0.7230(2) 0.02783(18) 0.23495(10) 0.0188(4) Uani 1 1 d . . .
N4 N 1.1807(2) 0.0533(2) 0.28826(11) 0.0231(4) Uani 1 1 d . . .
C29 C 1.0062(2) 0.3324(2) 0.32443(12) 0.0174(4) Uani 1 1 d . . .
C12 C 0.8196(2) 0.0213(2) 0.39516(12) 0.0189(4) Uani 1 1 d . . .
C5 C 0.8089(2) -0.0699(2) 0.28121(12) 0.0180(4) Uani 1 1 d . . .
C21 C 0.7171(2) 0.4047(2) 0.35267(13) 0.0223(5) Uani 1 1 d . . .
H21A H 0.7721 0.4371 0.3670 0.027 Uiso 1 1 calc R . .
C52 C 1.2764(3) 0.0558(2) 0.30022(14) 0.0269(5) Uani 1 1 d . . .
C34 C 1.0034(3) 0.4485(2) 0.31238(12) 0.0210(5) Uani 1 1 d . . .
H34A H 0.9475 0.5119 0.2756 0.025 Uiso 1 1 calc R . .
C46 C 1.1428(2) 0.0718(2) 0.10933(12) 0.0189(4) Uani 1 1 d . . .
C40 C 0.9972(3) -0.0680(2) 0.15064(12) 0.0216(5) Uani 1 1 d . . .
C11 C 1.0041(3) -0.2518(2) 0.43352(13) 0.0236(5) Uani 1 1 d . . .
H11A H 0.9177 -0.2284 0.4439 0.028 Uiso 1 1 calc R . .
C23 C 0.8731(2) 0.4096(2) 0.18878(11) 0.0184(4) Uani 1 1 d . . .
C31 C 1.1681(3) 0.2640(2) 0.42067(13) 0.0235(5) Uani 1 1 d . . .
H31A H 1.2245 0.2010 0.4574 0.028 Uiso 1 1 calc R . .
C22 C 0.7535(2) 0.3359(2) 0.30605(11) 0.0166(4) Uani 1 1 d . . .
C8 C 1.2575(3) -0.3211(2) 0.40295(14) 0.0267(5) Uani 1 1 d . . .
H8A H 1.3439 -0.3450 0.3924 0.032 Uiso 1 1 calc R . .
C39 C 0.8669(2) 0.1878(2) 0.08952(12) 0.0181(4) Uani 1 1 d . . .
C7 C 1.1637(2) -0.2143(2) 0.36363(13) 0.0226(5) Uani 1 1 d . . .
H7A H 1.1859 -0.1648 0.3263 0.027 Uiso 1 1 calc R . .
C4 C 0.8084(3) -0.1839(2) 0.29159(13) 0.0227(5) Uani 1 1 d . . .
H4A H 0.8703 -0.2514 0.3240 0.027 Uiso 1 1 calc R . .
C1 C 0.6356(2) 0.0127(2) 0.19883(13) 0.0229(5) Uani 1 1 d . . .
H1A H 0.5754 0.0811 0.1662 0.028 Uiso 1 1 calc R . .
C6 C 1.0364(2) -0.1791(2) 0.37870(12) 0.0196(5) Uani 1 1 d . . .
C38 C 0.8785(3) 0.2232(2) 0.01977(12) 0.0225(5) Uani 1 1 d . . .
H38A H 0.9587 0.1902 0.0024 0.027 Uiso 1 1 calc R . .
C30 C 1.0885(2) 0.2407(2) 0.37923(12) 0.0198(4) Uani 1 1 d . . .
H30A H 1.0902 0.1619 0.3883 0.024 Uiso 1 1 calc R . .
C18 C 0.5620(2) 0.3125(2) 0.30730(13) 0.0224(5) Uani 1 1 d . . .
H18A H 0.5069 0.2820 0.2911 0.027 Uiso 1 1 calc R . .
C3 C 0.7163(3) -0.1973(2) 0.25394(14) 0.0263(5) Uani 1 1 d . . .
H3A H 0.7137 -0.2741 0.2606 0.032 Uiso 1 1 calc R . .
C33 C 1.0828(3) 0.4711(2) 0.35432(14) 0.0250(5) Uani 1 1 d . . .
H33A H 1.0807 0.5499 0.3459 0.030 Uiso 1 1 calc R . .
C32 C 1.1647(3) 0.3791(3) 0.40821(14) 0.0255(5) Uani 1 1 d . . .
H32A H 1.2185 0.3951 0.4366 0.031 Uiso 1 1 calc R . .
C48 C 1.3052(3) 0.1517(3) 0.08652(15) 0.0281(5) Uani 1 1 d . . .
H48A H 1.3399 0.2071 0.0917 0.034 Uiso 1 1 calc R . .
C20 C 0.5988(3) 0.4255(2) 0.37804(13) 0.0261(5) Uani 1 1 d . . .
H20A H 0.5722 0.4711 0.4106 0.031 Uiso 1 1 calc R . .
C37 C 0.7713(3) 0.3077(2) -0.02449(13) 0.0260(5) Uani 1 1 d . . .
H37A H 0.7776 0.3339 -0.0723 0.031 Uiso 1 1 calc R . .
C35 C 0.6510(3) 0.3144(2) 0.07244(14) 0.0254(5) Uani 1 1 d . . .
H35A H 0.5713 0.3462 0.0905 0.030 Uiso 1 1 calc R . .
C41 C 0.9018(3) -0.0800(2) 0.11483(13) 0.0254(5) Uani 1 1 d . . .
H41A H 0.8330 -0.0108 0.0877 0.031 Uiso 1 1 calc R . .
C28 C 0.9765(3) 0.4209(2) 0.15482(13) 0.0229(5) Uani 1 1 d . . .
H28A H 1.0612 0.3762 0.1769 0.027 Uiso 1 1 calc R . .
C19 C 0.5206(3) 0.3788(3) 0.35508(14) 0.0271(5) Uani 1 1 d . . .
H19A H 0.4394 0.3918 0.3717 0.033 Uiso 1 1 calc R . .
C47 C 1.1969(3) 0.1507(2) 0.11734(13) 0.0242(5) Uani 1 1 d . . .
H47A H 1.1587 0.2048 0.1445 0.029 Uiso 1 1 calc R . .
C51 C 1.2017(3) -0.0090(3) 0.07044(14) 0.0276(5) Uani 1 1 d . . .
H51A H 1.1665 -0.0637 0.0646 0.033 Uiso 1 1 calc R . .
C24 C 0.7494(3) 0.4776(2) 0.15653(14) 0.0269(5) Uani 1 1 d . . .
H24A H 0.6782 0.4715 0.1792 0.032 Uiso 1 1 calc R . .
C13 C 0.7038(3) 0.0123(3) 0.40788(14) 0.0274(5) Uani 1 1 d . . .
H13A H 0.6705 -0.0242 0.3813 0.033 Uiso 1 1 calc R . .
C2 C 0.6282(3) -0.0975(3) 0.20654(14) 0.0270(5) Uani 1 1 d . . .
H2A H 0.5644 -0.1044 0.1800 0.032 Uiso 1 1 calc R . .
C45 C 1.0988(3) -0.1711(2) 0.19010(14) 0.0271(5) Uani 1 1 d . . .
H45A H 1.1647 -0.1631 0.2143 0.032 Uiso 1 1 calc R . .
C27 C 0.9558(3) 0.4973(3) 0.08876(14) 0.0293(6) Uani 1 1 d . . .
H27A H 1.0265 0.5038 0.0656 0.035 Uiso 1 1 calc R . .
C42 C 0.9080(3) -0.1956(3) 0.11917(16) 0.0339(7) Uani 1 1 d . . .
H42A H 0.8432 -0.2046 0.0947 0.041 Uiso 1 1 calc R . .
C15 C 0.6844(3) 0.1079(3) 0.49958(14) 0.0308(6) Uani 1 1 d . . .
H15A H 0.6386 0.1369 0.5353 0.037 Uiso 1 1 calc R . .
C17 C 0.8671(3) 0.0734(3) 0.43518(14) 0.0273(5) Uani 1 1 d . . .
H17A H 0.9465 0.0798 0.4269 0.033 Uiso 1 1 calc R . .
C9 C 1.2250(3) -0.3930(2) 0.45774(14) 0.0288(6) Uani 1 1 d . . .
H9A H 1.2895 -0.4658 0.4849 0.035 Uiso 1 1 calc R . .
C36 C 0.6560(3) 0.3526(2) 0.00209(14) 0.0271(5) Uani 1 1 d . . .
H36A H 0.5811 0.4088 -0.0272 0.033 Uiso 1 1 calc R . .
C10 C 1.0985(3) -0.3589(2) 0.47300(14) 0.0276(6) Uani 1 1 d . . .
H10A H 1.0766 -0.4087 0.5103 0.033 Uiso 1 1 calc R . .
C44 C 1.1032(3) -0.2851(2) 0.19382(15) 0.0337(7) Uani 1 1 d . . .
H44A H 1.1719 -0.3549 0.2206 0.040 Uiso 1 1 calc R . .
C16 C 0.8002(3) 0.1162(3) 0.48720(15) 0.0320(6) Uani 1 1 d . . .
H16A H 0.8340 0.1514 0.5144 0.038 Uiso 1 1 calc R . .
C14 C 0.6360(3) 0.0570(3) 0.45970(15) 0.0332(6) Uani 1 1 d . . .
H14A H 0.5557 0.0522 0.4675 0.040 Uiso 1 1 calc R . .
C25 C 0.7304(3) 0.5551(3) 0.09065(15) 0.0351(7) Uani 1 1 d . . .
H25A H 0.6457 0.6023 0.0689 0.042 Uiso 1 1 calc R . .
C43 C 1.0076(4) -0.2963(3) 0.15860(16) 0.0376(7) Uani 1 1 d . . .
H43A H 1.0102 -0.3741 0.1615 0.045 Uiso 1 1 calc R . .
C26 C 0.8328(3) 0.5638(3) 0.05685(14) 0.0349(7) Uani 1 1 d . . .
H26A H 0.8188 0.6154 0.0116 0.042 Uiso 1 1 calc R . .
C49 C 1.3625(3) 0.0714(3) 0.04809(17) 0.0343(6) Uani 1 1 d . . .
H49A H 1.4371 0.0714 0.0269 0.041 Uiso 1 1 calc R . .
C50 C 1.3115(3) -0.0092(3) 0.04032(18) 0.0373(7) Uani 1 1 d . . .
H50A H 1.3520 -0.0649 0.0143 0.045 Uiso 1 1 calc R . .
C53 C 1.3975(3) 0.0624(3) 0.31749(19) 0.0395(7) Uani 1 1 d . . .
H53A H 1.3879 0.1013 0.3548 0.059 Uiso 1 1 calc R . .
H53B H 1.4203 0.1094 0.2770 0.059 Uiso 1 1 calc R . .
H53C H 1.4651 -0.0191 0.3322 0.059 Uiso 1 1 calc R . .
F1 F 0.44034(17) 0.27667(15) 0.17784(10) 0.0353(4) Uani 1 1 d . . .
F2 F 0.4044(2) 0.47325(17) 0.15678(10) 0.0404(4) Uani 1 1 d . . .
F4 F 0.2678(2) 0.41842(19) 0.10544(12) 0.0534(6) Uani 1 1 d . . .
F3 F 0.2729(2) 0.4017(2) 0.21948(13) 0.0595(6) Uani 1 1 d . . .
B1 B 0.3441(3) 0.3937(3) 0.16487(17) 0.0286(6) Uani 1 1 d . . .
F6 F 0.2824(2) 0.36602(18) 0.59453(12) 0.0484(5) Uani 1 1 d . . .
F7 F 0.45090(18) 0.35054(17) 0.53114(10) 0.0414(4) Uani 1 1 d . . .
F5 F 0.3844(2) 0.1992(2) 0.55857(13) 0.0537(6) Uani 1 1 d . . .
F8 F 0.4861(2) 0.2343(2) 0.63977(11) 0.0580(6) Uani 1 1 d . . .
B2 B 0.3992(3) 0.2883(3) 0.58093(17) 0.0295(6) Uani 1 1 d . . .
O54 O 0.6084(3) 0.2019(3) 0.76374(15) 0.0533(7) Uani 1 1 d . . .
H54 H 0.5703 0.2173 0.7249 0.080 Uiso 1 1 calc R . .
C54 C 0.5528(4) 0.3026(4) 0.7911(3) 0.0624(12) Uani 1 1 d . . .
H54A H 0.6015 0.2872 0.8348 0.094 Uiso 1 1 calc R . .
H54B H 0.4639 0.3156 0.7990 0.094 Uiso 1 1 calc R . .
H54C H 0.5545 0.3745 0.7585 0.094 Uiso 1 1 calc R . .
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'
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'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N4 Cu1 P3 100.76(6) . . ?
N4 Cu1 P2 99.99(6) . . ?
P3 Cu1 P2 116.64(2) . . ?
N4 Cu1 P1 111.94(7) . . ?
P3 Cu1 P1 108.84(2) . . ?
P2 Cu1 P1 117.07(2) . . ?
N4 Cu1 Cu2 173.01(6) . . ?
P3 Cu1 Cu2 78.731(18) . . ?
P2 Cu1 Cu2 74.298(18) . . ?
P1 Cu1 Cu2 74.612(18) . . ?
N2 Cu2 N3 131.84(8) . . ?
N2 Cu2 N1 121.63(8) . . ?
N3 Cu2 N1 104.02(8) . . ?
N2 Cu2 Cu1 94.82(6) . . ?
N3 Cu2 Cu1 95.38(6) . . ?
N1 Cu2 Cu1 95.41(6) . . ?
C40 P3 C46 102.06(11) . . ?
C40 P3 C39 104.22(12) . . ?
C46 P3 C39 104.13(11) . . ?
C40 P3 Cu1 111.67(8) . . ?
C46 P3 Cu1 117.46(8) . . ?
C39 P3 Cu1 115.64(8) . . ?
C29 P2 C23 104.37(11) . . ?
C29 P2 C22 104.65(10) . . ?
C23 P2 C22 102.90(11) . . ?
C29 P2 Cu1 116.01(8) . . ?
C23 P2 Cu1 114.21(8) . . ?
C22 P2 Cu1 113.32(8) . . ?
C6 P1 C12 102.18(11) . . ?
C6 P1 C5 104.87(11) . . ?
C12 P1 C5 101.43(11) . . ?
C6 P1 Cu1 117.45(9) . . ?
C12 P1 Cu1 115.24(8) . . ?
C5 P1 Cu1 113.72(8) . . ?
C18 N2 C22 118.0(2) . . ?
C18 N2 Cu2 120.61(17) . . ?
C22 N2 Cu2 121.42(16) . . ?
C35 N3 C39 117.9(2) . . ?
C35 N3 Cu2 118.32(17) . . ?
C39 N3 Cu2 123.74(17) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cu2 120.87(17) . . ?
C5 N1 Cu2 120.97(16) . . ?
C52 N4 Cu1 164.0(2) . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 P2 118.30(18) . . ?
C34 C29 P2 122.73(18) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 P1 116.6(2) . . ?
C13 C12 P1 124.50(19) . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 P1 112.93(17) . . ?
C4 C5 P1 125.11(19) . . ?
C22 C21 C20 118.9(2) . . ?
N4 C52 C53 177.5(3) . . ?
C33 C34 C29 120.0(2) . . ?
C47 C46 C51 118.7(2) . . ?
C47 C46 P3 118.48(18) . . ?
C51 C46 P3 122.8(2) . . ?
C41 C40 C45 119.8(2) . . ?
C41 C40 P3 124.4(2) . . ?
C45 C40 P3 115.7(2) . . ?
C10 C11 C6 120.0(3) . . ?
C24 C23 C28 119.2(2) . . ?
C24 C23 P2 122.6(2) . . ?
C28 C23 P2 117.86(19) . . ?
C32 C31 C30 119.9(2) . . ?
N2 C22 C21 122.4(2) . . ?
N2 C22 P2 113.21(16) . . ?
C21 C22 P2 124.33(19) . . ?
C7 C8 C9 119.9(3) . . ?
N3 C39 C38 121.8(2) . . ?
N3 C39 P3 114.99(17) . . ?
C38 C39 P3 123.16(19) . . ?
C8 C7 C6 120.2(2) . . ?
C3 C4 C5 119.0(2) . . ?
N1 C1 C2 123.5(2) . . ?
C11 C6 C7 119.7(2) . . ?
C11 C6 P1 121.45(19) . . ?
C7 C6 P1 118.70(19) . . ?
C39 C38 C37 119.3(2) . . ?
C31 C30 C29 120.6(2) . . ?
N2 C18 C19 122.5(2) . . ?
C2 C3 C4 119.3(2) . . ?
C32 C33 C34 120.4(2) . . ?
C31 C32 C33 120.0(2) . . ?
C47 C48 C49 119.5(3) . . ?
C19 C20 C21 118.9(2) . . ?
C36 C37 C38 118.9(2) . . ?
N3 C35 C36 123.0(2) . . ?
C40 C41 C42 119.2(3) . . ?
C27 C28 C23 120.3(3) . . ?
C20 C19 C18 119.3(2) . . ?
C48 C47 C46 121.3(2) . . ?
C50 C51 C46 120.0(3) . . ?
C23 C24 C25 119.7(3) . . ?
C12 C13 C14 120.0(3) . . ?
C3 C2 C1 118.2(2) . . ?
C44 C45 C40 120.1(3) . . ?
C26 C27 C28 120.1(3) . . ?
C43 C42 C41 120.6(3) . . ?
C14 C15 C16 119.4(3) . . ?
C12 C17 C16 120.8(3) . . ?
C8 C9 C10 120.3(2) . . ?
C37 C36 C35 119.0(2) . . ?
C11 C10 C9 119.9(3) . . ?
C43 C44 C45 119.8(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C14 C13 120.6(3) . . ?
C26 C25 C24 120.8(3) . . ?
C44 C43 C42 120.5(3) . . ?
C25 C26 C27 119.9(3) . . ?
C48 C49 C50 120.3(3) . . ?
C49 C50 C51 120.2(3) . . ?
F3 B1 F4 110.5(3) . . ?
F3 B1 F2 110.0(3) . . ?
F4 B1 F2 110.2(3) . . ?
F3 B1 F1 109.2(3) . . ?
F4 B1 F1 109.2(3) . . ?
F2 B1 F1 107.5(2) . . ?
F5 B2 F6 110.1(3) . . ?
F5 B2 F7 109.4(3) . . ?
F6 B2 F7 110.3(2) . . ?
F5 B2 F8 108.2(3) . . ?
F6 B2 F8 110.9(3) . . ?
F7 B2 F8 107.8(3) . . ?
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
Cu1 N4 2.022(2) . ?
Cu1 P3 2.2975(6) . ?
Cu1 P2 2.3094(6) . ?
Cu1 P1 2.3105(6) . ?
Cu1 Cu2 2.7961(4) . ?
Cu2 N2 1.978(2) . ?
Cu2 N3 2.016(2) . ?
Cu2 N1 2.031(2) . ?
P3 C40 1.822(3) . ?
P3 C46 1.827(3) . ?
P3 C39 1.830(2) . ?
P2 C29 1.824(2) . ?
P2 C23 1.828(2) . ?
P2 C22 1.828(2) . ?
P1 C6 1.822(2) . ?
P1 C12 1.828(2) . ?
P1 C5 1.837(2) . ?
N2 C18 1.344(3) . ?
N2 C22 1.356(3) . ?
N3 C35 1.345(3) . ?
N3 C39 1.360(3) . ?
N1 C1 1.338(3) . ?
N1 C5 1.353(3) . ?
N4 C52 1.134(4) . ?
C29 C30 1.399(3) . ?
C29 C34 1.400(3) . ?
C12 C17 1.385(4) . ?
C12 C13 1.386(4) . ?
C5 C4 1.392(3) . ?
C21 C22 1.387(3) . ?
C21 C20 1.391(4) . ?
C52 C53 1.465(4) . ?
C34 C33 1.396(3) . ?
C46 C47 1.394(4) . ?
C46 C51 1.397(3) . ?
C40 C41 1.387(4) . ?
C40 C45 1.404(4) . ?
C11 C10 1.392(4) . ?
C11 C6 1.394(4) . ?
C23 C24 1.390(4) . ?
C23 C28 1.397(4) . ?
C31 C32 1.384(4) . ?
C31 C30 1.396(3) . ?
C8 C7 1.387(4) . ?
C8 C9 1.389(4) . ?
C39 C38 1.389(3) . ?
C7 C6 1.398(4) . ?
C4 C3 1.387(4) . ?
C1 C2 1.386(4) . ?
C38 C37 1.393(4) . ?
C18 C19 1.390(4) . ?
C3 C2 1.385(4) . ?
C33 C32 1.388(4) . ?
C48 C47 1.382(4) . ?
C48 C49 1.382(4) . ?
C20 C19 1.379(4) . ?
C37 C36 1.377(4) . ?
C35 C36 1.390(4) . ?
C41 C42 1.401(4) . ?
C28 C27 1.393(4) . ?
C51 C50 1.389(4) . ?
C24 C25 1.397(4) . ?
C13 C14 1.396(4) . ?
C45 C44 1.392(4) . ?
C27 C26 1.380(5) . ?
C42 C43 1.379(5) . ?
C15 C14 1.378(4) . ?
C15 C16 1.380(4) . ?
C17 C16 1.388(4) . ?
C9 C10 1.392(4) . ?
C44 C43 1.376(5) . ?
C25 C26 1.376(5) . ?
C49 C50 1.386(4) . ?
F1 B1 1.405(3) . ?
F2 B1 1.395(4) . ?
F4 B1 1.383(4) . ?
F3 B1 1.366(4) . ?
F6 B2 1.382(4) . ?
F7 B2 1.388(4) . ?
F5 B2 1.370(4) . ?
F8 B2 1.393(4) . ?
O54 C54 1.420(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350429
