#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/95/4319567.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_4319567
loop_
_publ_author_name
'Louise M. Liable-Sands'
'Christopher Incarvito'
'Arnold L. Rheingold'
'C. Jin Qin'
'Anna L. Gavrilova'
'B. Bosnich'
_publ_contact_author
; 
     Dr. B. Bosnich
     Department of Chemistry 
     5735 South Ellis Ave. 
     The University of Chicago, Chicago, IL 60637 
     USA 
;
_publ_contact_author_email       bos5@midway.uchicago.edu
_publ_contact_author_fax         '+773 702 0805'
_publ_contact_author_phone       '+773 702 0287'
_publ_section_title
;
 Bimetallic Reactivity. Preparation and Properties of Bimetallic Complexes
 Formed by Binucleating Ligands Bearing 4- and 6-Coordinate Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2147
_journal_page_last               2155
_journal_paper_doi               10.1021/ic0012625
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H40 Cu2 F12 N8 O4 P2'
_chemical_formula_weight         1161.86
_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                97.3390(3)
_cell_angle_beta                 106.5214(7)
_cell_angle_gamma                113.0535(8)
_cell_formula_units_Z            2
_cell_length_a                   13.4631(3)
_cell_length_b                   13.7955(2)
_cell_length_c                   14.7086(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2319.68(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15300
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7361
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                7881
_reflns_number_total             9930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0012625_3.cif
_cod_data_source_block           complex_17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2319.66(11)
_cod_database_code               4319567
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 0.19880(3) 0.20272(3) 0.33302(2) 0.01595(10) Uani 1 1 d . . .
Cu2 Cu 0.32559(3) 0.31686(3) 0.19790(2) 0.01909(10) Uani 1 1 d . . .
O1 O 0.37599(17) 0.24994(16) 0.29886(13) 0.0176(4) Uani 1 1 d . . .
O2 O 0.17163(17) 0.27408(16) 0.21386(14) 0.0186(4) Uani 1 1 d . . .
O7 O 0.34859(19) -0.04172(17) 0.38043(15) 0.0240(4) Uani 1 1 d . . .
O29 O -0.06127(19) 0.32906(19) 0.34472(16) 0.0293(5) Uani 1 1 d . . .
N1 N 0.2699(2) 0.1602(2) 0.45446(17) 0.0201(5) Uani 1 1 d . . .
N2 N 0.1598(2) 0.06205(19) 0.24536(16) 0.0182(5) Uani 1 1 d . . .
N3 N 0.4810(2) 0.3826(2) 0.19122(18) 0.0241(5) Uani 1 1 d . . .
N4 N 0.2837(3) 0.3711(2) 0.08470(18) 0.0259(6) Uani 1 1 d . . .
N5 N 0.2285(2) 0.3445(2) 0.41243(16) 0.0187(5) Uani 1 1 d . . .
N6 N 0.0269(2) 0.1310(2) 0.3585(2) 0.0288(6) Uani 1 1 d . . .
C1 C 0.3467(2) 0.1210(2) 0.45297(19) 0.0182(5) Uani 1 1 d . . .
C2 C 0.4332(3) 0.1337(3) 0.5399(2) 0.0243(6) Uani 1 1 d . . .
H2A H 0.4898 0.1097 0.5374 0.029 Uiso 1 1 calc R . .
C3 C 0.4353(3) 0.1817(3) 0.6301(2) 0.0279(7) Uani 1 1 d . . .
H3A H 0.4942 0.1921 0.6898 0.033 Uiso 1 1 calc R . .
C4 C 0.3503(3) 0.2143(3) 0.6316(2) 0.0261(6) Uani 1 1 d . . .
H4A H 0.3472 0.2433 0.6924 0.031 Uiso 1 1 calc R . .
C5 C 0.2706(3) 0.2038(3) 0.5436(2) 0.0238(6) Uani 1 1 d . . .
H5A H 0.2137 0.2279 0.5448 0.029 Uiso 1 1 calc R . .
C6 C 0.3387(2) 0.0534(2) 0.35669(19) 0.0169(5) Uani 1 1 d . . .
C7 C 0.2558(3) -0.1106(3) 0.4075(3) 0.0319(7) Uani 1 1 d . . .
H7A H 0.2681 -0.1732 0.4223 0.048 Uiso 1 1 calc R . .
H7B H 0.1817 -0.1369 0.3528 0.048 Uiso 1 1 calc R . .
H7C H 0.2545 -0.0686 0.4658 0.048 Uiso 1 1 calc R . .
C8 C 0.2281(2) 0.0111(2) 0.26237(19) 0.0182(5) Uani 1 1 d . . .
C9 C 0.2055(3) -0.0815(2) 0.1921(2) 0.0251(6) Uani 1 1 d . . .
H9A H 0.2564 -0.1145 0.2032 0.030 Uiso 1 1 calc R . .
C10 C 0.1073(3) -0.1247(3) 0.1057(2) 0.0322(7) Uani 1 1 d . . .
H10A H 0.0909 -0.1873 0.0574 0.039 Uiso 1 1 calc R . .
C11 C 0.0344(3) -0.0755(3) 0.0910(2) 0.0281(7) Uani 1 1 d . . .
H11A H -0.0347 -0.1058 0.0342 0.034 Uiso 1 1 calc R . .
C12 C 0.0640(3) 0.0189(2) 0.1608(2) 0.0221(6) Uani 1 1 d . . .
H12A H 0.0159 0.0547 0.1493 0.027 Uiso 1 1 calc R . .
C13 C 0.4434(2) 0.1162(2) 0.32952(19) 0.0181(5) Uani 1 1 d . . .
C14 C 0.4529(2) 0.2116(2) 0.29732(18) 0.0177(5) Uani 1 1 d . . .
C15 C 0.5462(3) 0.2612(2) 0.26382(19) 0.0210(6) Uani 1 1 d . . .
C16 C 0.6288(3) 0.2206(3) 0.2696(2) 0.0283(7) Uani 1 1 d . . .
H16A H 0.6916 0.2561 0.2492 0.034 Uiso 1 1 calc R . .
C17 C 0.6194(3) 0.1300(3) 0.3043(2) 0.0320(7) Uani 1 1 d . . .
H17A H 0.6759 0.1041 0.3091 0.038 Uiso 1 1 calc R . .
C18 C 0.5256(3) 0.0776(3) 0.3323(2) 0.0270(7) Uani 1 1 d . . .
H18A H 0.5172 0.0137 0.3538 0.032 Uiso 1 1 calc R . .
C19 C 0.5587(3) 0.3503(3) 0.2173(2) 0.0257(7) Uani 1 1 d . . .
H19A H 0.6285 0.3862 0.2059 0.031 Uiso 1 1 calc R . .
C20 C 0.4902(3) 0.4616(3) 0.1307(3) 0.0364(8) Uani 1 1 d . . .
H20A H 0.5557 0.4745 0.1080 0.044 Uiso 1 1 calc R . .
H20B H 0.5025 0.5323 0.1691 0.044 Uiso 1 1 calc R . .
C21 C 0.3755(4) 0.4088(3) 0.0435(3) 0.0377(9) Uani 1 1 d . . .
H21A H 0.3678 0.4625 0.0070 0.045 Uiso 1 1 calc R . .
H21B H 0.3706 0.3463 -0.0021 0.045 Uiso 1 1 calc R . .
C22 C 0.1886(3) 0.3770(2) 0.0478(2) 0.0252(6) Uani 1 1 d . . .
H22A H 0.1749 0.3961 -0.0128 0.030 Uiso 1 1 calc R . .
C23 C 0.0998(3) 0.3570(2) 0.0905(2) 0.0229(6) Uani 1 1 d . . .
C24 C 0.0154(3) 0.3910(3) 0.0468(2) 0.0292(7) Uani 1 1 d . . .
H24A H 0.0145 0.4132 -0.0119 0.035 Uiso 1 1 calc R . .
C25 C -0.0648(3) 0.3931(3) 0.0857(3) 0.0324(7) Uani 1 1 d . . .
H25A H -0.1218 0.4146 0.0540 0.039 Uiso 1 1 calc R . .
C26 C -0.0607(3) 0.3625(3) 0.1742(2) 0.0290(7) Uani 1 1 d . . .
H26A H -0.1134 0.3668 0.2040 0.035 Uiso 1 1 calc R . .
C27 C 0.0189(2) 0.3260(2) 0.2187(2) 0.0207(6) Uani 1 1 d . . .
C28 C 0.0994(2) 0.3171(2) 0.17630(19) 0.0186(6) Uani 1 1 d . . .
C29 C 0.0192(2) 0.2983(2) 0.3172(2) 0.0219(6) Uani 1 1 d . . .
C30 C 0.1424(3) 0.3747(2) 0.3947(2) 0.0221(6) Uani 1 1 d . . .
C31 C -0.0735(3) 0.3074(3) 0.4356(2) 0.0389(9) Uani 1 1 d . . .
H31A H -0.1290 0.3308 0.4492 0.058 Uiso 1 1 calc R . .
H31B H 0.0019 0.3478 0.4898 0.058 Uiso 1 1 calc R . .
H31C H -0.1017 0.2288 0.4294 0.058 Uiso 1 1 calc R . .
C32 C 0.1642(3) 0.4807(3) 0.4399(2) 0.0320(7) Uani 1 1 d . . .
H32A H 0.1045 0.5030 0.4244 0.038 Uiso 1 1 calc R . .
C33 C 0.2748(3) 0.5526(3) 0.5077(2) 0.0352(8) Uani 1 1 d . . .
H33A H 0.2906 0.6242 0.5396 0.042 Uiso 1 1 calc R . .
C34 C 0.3618(3) 0.5193(3) 0.5286(2) 0.0302(7) Uani 1 1 d . . .
H34A H 0.4369 0.5667 0.5763 0.036 Uiso 1 1 calc R . .
C35 C 0.3366(3) 0.4165(3) 0.4787(2) 0.0239(6) Uani 1 1 d . . .
H35A H 0.3966 0.3944 0.4907 0.029 Uiso 1 1 calc R . .
C36 C -0.0321(3) 0.1733(2) 0.3018(2) 0.0216(6) Uani 1 1 d . . .
C37 C -0.1443(3) 0.1083(3) 0.2316(2) 0.0281(7) Uani 1 1 d . . .
H37A H -0.1839 0.1403 0.1912 0.034 Uiso 1 1 calc R . .
C38 C -0.1965(3) -0.0030(3) 0.2222(3) 0.0366(8) Uani 1 1 d . . .
H38A H -0.2729 -0.0484 0.1759 0.044 Uiso 1 1 calc R . .
C39 C -0.1355(3) -0.0472(3) 0.2814(3) 0.0358(8) Uani 1 1 d . . .
H39A H -0.1694 -0.1234 0.2765 0.043 Uiso 1 1 calc R . .
C40 C -0.0245(3) 0.0217(3) 0.3478(3) 0.0350(8) Uani 1 1 d . . .
H40A H 0.0176 -0.0088 0.3876 0.042 Uiso 1 1 calc R . .
P1 P 0.58194(8) 0.24981(7) -0.06105(6) 0.02853(19) Uani 1 1 d . . .
F1 F 0.6738(3) 0.2427(3) -0.1056(3) 0.0858(10) Uani 1 1 d . . .
F2 F 0.6375(3) 0.2084(2) 0.02640(18) 0.0705(9) Uani 1 1 d . . .
F3 F 0.4897(3) 0.2545(3) -0.0144(3) 0.0878(10) Uani 1 1 d . . .
F4 F 0.5280(3) 0.2928(3) -0.14759(17) 0.0873(12) Uani 1 1 d . . .
F5 F 0.4950(2) 0.1260(2) -0.1231(2) 0.0731(9) Uani 1 1 d . . .
F6 F 0.6679(3) 0.3727(2) 0.0026(2) 0.0762(9) Uani 1 1 d . . .
P2 P 0.10929(9) 0.34635(8) 0.72515(7) 0.0374(2) Uani 1 1 d . . .
F7 F 0.1752(3) 0.4584(3) 0.8077(3) 0.0966(12) Uani 1 1 d . . .
F8 F 0.0484(4) 0.2889(5) 0.7901(3) 0.179(3) Uani 1 1 d . . .
F9 F 0.0487(4) 0.2347(3) 0.6415(3) 0.1132(15) Uani 1 1 d . . .
F10 F 0.1719(4) 0.4035(4) 0.6573(3) 0.1349(19) Uani 1 1 d . . .
F11 F 0.0018(3) 0.3662(3) 0.6710(2) 0.0792(9) Uani 1 1 d . . .
F12 F 0.2162(3) 0.3240(3) 0.7752(3) 0.1056(14) Uani 1 1 d . . .
N51 N 0.3744(3) 0.5261(3) 0.3036(2) 0.0480(9) Uani 1 1 d . . .
C51 C 0.3159(4) 0.5680(3) 0.2844(3) 0.0421(10) Uani 1 1 d . . .
C52 C 0.2417(4) 0.6227(3) 0.2599(3) 0.0542(11) Uani 1 1 d . . .
H52A H 0.2366 0.6369 0.1955 0.081 Uiso 1 1 calc R . .
H52B H 0.2751 0.6921 0.3102 0.081 Uiso 1 1 calc R . .
H52C H 0.1640 0.5756 0.2576 0.081 Uiso 1 1 calc R . .
N53 N 0.2613(3) 0.1351(2) 0.0631(2) 0.0354(7) Uani 1 1 d . . .
C53 C 0.3092(3) 0.0841(3) 0.0548(2) 0.0293(7) Uani 1 1 d . . .
C54 C 0.3704(4) 0.0183(3) 0.0455(3) 0.0423(9) Uani 1 1 d . . .
H54A H 0.4298 0.0337 0.1095 0.063 Uiso 1 1 calc R . .
H54B H 0.4073 0.0368 -0.0027 0.063 Uiso 1 1 calc R . .
H54C H 0.3151 -0.0595 0.0233 0.063 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'
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
N5 Cu1 N2 175.50(10) . . ?
N5 Cu1 N1 92.85(10) . . ?
N2 Cu1 N1 91.36(10) . . ?
N5 Cu1 O2 83.56(9) . . ?
N2 Cu1 O2 92.77(8) . . ?
N1 Cu1 O2 164.85(9) . . ?
N5 Cu1 N6 86.39(10) . . ?
N2 Cu1 N6 92.20(10) . . ?
N1 Cu1 N6 87.51(10) . . ?
O2 Cu1 N6 106.87(9) . . ?
N5 Cu1 O1 101.97(8) . . ?
N2 Cu1 O1 79.65(8) . . ?
N1 Cu1 O1 89.47(8) . . ?
O2 Cu1 O1 76.96(7) . . ?
N6 Cu1 O1 171.25(8) . . ?
N4 Cu2 O1 170.89(9) . . ?
N4 Cu2 N3 83.60(11) . . ?
O1 Cu2 N3 91.43(10) . . ?
N4 Cu2 O2 94.07(10) . . ?
O1 Cu2 O2 91.99(8) . . ?
N3 Cu2 O2 170.91(9) . . ?
C14 O1 Cu2 120.88(16) . . ?
C14 O1 Cu1 140.13(17) . . ?
Cu2 O1 Cu1 91.60(7) . . ?
C28 O2 Cu2 122.70(18) . . ?
C28 O2 Cu1 134.72(18) . . ?
Cu2 O2 Cu1 99.26(8) . . ?
C7 O7 C6 114.0(2) . . ?
C29 O29 C31 114.5(2) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Cu1 118.42(18) . . ?
C5 N1 Cu1 119.4(2) . . ?
C8 N2 C12 119.1(2) . . ?
C8 N2 Cu1 122.62(18) . . ?
C12 N2 Cu1 118.1(2) . . ?
C19 N3 C20 121.1(3) . . ?
C19 N3 Cu2 126.6(2) . . ?
C20 N3 Cu2 111.1(2) . . ?
C22 N4 C21 121.2(3) . . ?
C22 N4 Cu2 125.9(2) . . ?
C21 N4 Cu2 112.8(2) . . ?
C30 N5 C35 119.4(2) . . ?
C30 N5 Cu1 118.93(19) . . ?
C35 N5 Cu1 121.4(2) . . ?
C36 N6 C40 118.3(3) . . ?
C36 N6 Cu1 100.75(19) . . ?
C40 N6 Cu1 117.2(2) . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 C6 121.8(2) . . ?
C2 C1 C6 116.8(2) . . ?
C1 C2 C3 119.3(3) . . ?
C4 C3 C2 119.1(3) . . ?
C5 C4 C3 118.8(3) . . ?
N1 C5 C4 122.7(3) . . ?
O7 C6 C13 106.8(2) . . ?
O7 C6 C1 105.0(2) . . ?
C13 C6 C1 110.3(2) . . ?
O7 C6 C8 107.1(2) . . ?
C13 C6 C8 107.4(2) . . ?
C1 C6 C8 119.6(2) . . ?
N2 C8 C9 121.0(3) . . ?
N2 C8 C6 123.0(2) . . ?
C9 C8 C6 115.9(2) . . ?
C8 C9 C10 119.3(3) . . ?
C11 C10 C9 119.4(3) . . ?
C10 C11 C12 118.8(3) . . ?
N2 C12 C11 122.3(3) . . ?
C18 C13 C14 120.6(3) . . ?
C18 C13 C6 120.2(3) . . ?
C14 C13 C6 119.2(2) . . ?
O1 C14 C13 119.7(2) . . ?
O1 C14 C15 123.4(3) . . ?
C13 C14 C15 116.9(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 C19 116.1(3) . . ?
C14 C15 C19 123.3(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 118.9(3) . . ?
C17 C18 C13 121.8(3) . . ?
N3 C19 C15 123.4(3) . . ?
N3 C20 C21 105.5(3) . . ?
N4 C21 C20 106.4(3) . . ?
N4 C22 C23 125.7(3) . . ?
C24 C23 C28 120.0(3) . . ?
C24 C23 C22 114.3(3) . . ?
C28 C23 C22 125.4(3) . . ?
C25 C24 C23 122.6(3) . . ?
C24 C25 C26 118.1(3) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 C29 117.4(3) . . ?
C28 C27 C29 121.2(2) . . ?
O2 C28 C27 122.6(2) . . ?
O2 C28 C23 121.3(3) . . ?
C27 C28 C23 116.1(3) . . ?
O29 C29 C36 105.1(2) . . ?
O29 C29 C27 106.8(2) . . ?
C36 C29 C27 110.1(2) . . ?
O29 C29 C30 107.5(2) . . ?
C36 C29 C30 120.2(2) . . ?
C27 C29 C30 106.4(2) . . ?
N5 C30 C32 120.6(3) . . ?
N5 C30 C29 121.7(2) . . ?
C32 C30 C29 117.5(3) . . ?
C33 C32 C30 119.0(3) . . ?
C32 C33 C34 119.9(3) . . ?
C35 C34 C33 118.3(3) . . ?
N5 C35 C34 122.6(3) . . ?
N6 C36 C37 122.2(3) . . ?
N6 C36 C29 120.0(3) . . ?
C37 C36 C29 117.7(3) . . ?
C38 C37 C36 119.0(3) . . ?
C39 C38 C37 119.0(3) . . ?
C40 C39 C38 118.6(3) . . ?
N6 C40 C39 122.9(3) . . ?
F1 P1 F2 87.75(18) . . ?
F1 P1 F4 92.1(2) . . ?
F2 P1 F4 179.2(2) . . ?
F1 P1 F6 91.96(19) . . ?
F2 P1 F6 89.33(15) . . ?
F4 P1 F6 89.90(16) . . ?
F1 P1 F5 88.89(18) . . ?
F2 P1 F5 89.95(16) . . ?
F4 P1 F5 90.83(17) . . ?
F6 P1 F5 178.9(2) . . ?
F1 P1 F3 178.34(18) . . ?
F2 P1 F3 90.72(18) . . ?
F4 P1 F3 89.44(19) . . ?
F6 P1 F3 88.66(18) . . ?
F5 P1 F3 90.47(18) . . ?
F8 P2 F7 91.1(3) . . ?
F8 P2 F12 89.8(3) . . ?
F7 P2 F12 86.58(18) . . ?
F8 P2 F10 179.0(4) . . ?
F7 P2 F10 89.8(3) . . ?
F12 P2 F10 89.7(3) . . ?
F8 P2 F9 90.9(3) . . ?
F7 P2 F9 177.2(2) . . ?
F12 P2 F9 91.47(18) . . ?
F10 P2 F9 88.2(3) . . ?
F8 P2 F11 91.4(3) . . ?
F7 P2 F11 95.26(18) . . ?
F12 P2 F11 177.8(2) . . ?
F10 P2 F11 89.0(2) . . ?
F9 P2 F11 86.65(18) . . ?
N51 C51 C52 179.5(4) . . ?
N53 C53 C54 179.2(4) . . ?
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 N5 1.972(2) . ?
Cu1 N2 1.970(2) . ?
Cu1 N1 2.046(2) . ?
Cu1 O2 2.1290(19) . ?
Cu1 N6 2.296(3) . ?
Cu1 O1 2.432(2) . ?
Cu2 N4 1.941(2) . ?
Cu2 O1 1.9457(19) . ?
Cu2 N3 1.966(3) . ?
Cu2 O2 2.013(2) . ?
O1 C14 1.339(3) . ?
O2 C28 1.354(3) . ?
O7 C7 1.439(4) . ?
O7 C6 1.445(3) . ?
O29 C29 1.444(3) . ?
O29 C31 1.447(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.367(3) . ?
N2 C8 1.349(4) . ?
N2 C12 1.364(4) . ?
N3 C19 1.273(4) . ?
N3 C20 1.483(4) . ?
N4 C22 1.279(4) . ?
N4 C21 1.472(4) . ?
N5 C30 1.348(4) . ?
N5 C35 1.367(4) . ?
N6 C36 1.334(4) . ?
N6 C40 1.355(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.544(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.374(4) . ?
C6 C13 1.533(4) . ?
C6 C8 1.556(4) . ?
C8 C9 1.405(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.382(5) . ?
C11 C12 1.390(4) . ?
C13 C18 1.397(4) . ?
C13 C14 1.426(4) . ?
C14 C15 1.432(4) . ?
C15 C16 1.416(4) . ?
C15 C19 1.459(4) . ?
C16 C17 1.383(5) . ?
C17 C18 1.395(5) . ?
C20 C21 1.521(6) . ?
C22 C23 1.453(4) . ?
C23 C24 1.415(4) . ?
C23 C28 1.441(4) . ?
C24 C25 1.366(5) . ?
C25 C26 1.413(5) . ?
C26 C27 1.392(4) . ?
C27 C28 1.431(4) . ?
C27 C29 1.545(4) . ?
C29 C36 1.543(4) . ?
C29 C30 1.552(4) . ?
C30 C32 1.403(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.389(5) . ?
C34 C35 1.372(4) . ?
C36 C37 1.402(4) . ?
C37 C38 1.384(5) . ?
C38 C39 1.388(5) . ?
C39 C40 1.382(5) . ?
P1 F1 1.584(3) . ?
P1 F2 1.586(2) . ?
P1 F4 1.583(3) . ?
P1 F6 1.591(3) . ?
P1 F5 1.596(3) . ?
P1 F3 1.598(3) . ?
P2 F8 1.531(4) . ?
P2 F7 1.576(3) . ?
P2 F12 1.585(3) . ?
P2 F10 1.578(4) . ?
P2 F9 1.586(3) . ?
P2 F11 1.586(3) . ?
N51 C51 1.142(5) . ?
C51 C52 1.466(7) . ?
N53 C53 1.141(4) . ?
C53 C54 1.462(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139133596
