#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302808.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_4302808
loop_
_publ_author_name
'Neal P. Mankad'
'Seth B. Harkins'
'William E. Antholine'
'Jonas C. Peters'
_publ_section_title
;
Multifrequency EPR Studies of [Cu1.5Cu1.5]+ for Cu2(μ-NR2)2 and
Cu2(μ-PR2)2 Diamond Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7026
_journal_page_last               7032
_journal_paper_doi               10.1021/ic801864z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '[C56H88BCu2N2P4][BC32H12F24]'
_chemical_formula_sum            'C88 H100 B Cu2 F24 N2 P4'
_chemical_formula_weight         1903.47
_chemical_name_common            '[{(PNP)Cu}2][BArF-24]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1306(12)
_cell_length_b                   16.4994(9)
_cell_length_c                   25.8125(15)
_cell_measurement_reflns_used    7695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.20
_cell_volume                     8994.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            149184
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.797
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         30309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0683
_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)+(0.1278P)²+12.5436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                17186
_reflns_number_total             30309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801864z_si_001.cif
_cod_data_source_block           sbh50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.80433(2) 0.26781(3) 0.039902(19) 0.03086(11) Uani 1 1 d . D .
Cu2 Cu 0.694106(18) 0.22170(2) 0.062918(14) 0.02139(10) Uani 1 1 d . D .
P1 P 0.87164(4) 0.16179(5) 0.04150(3) 0.02428(17) Uani 1 1 d . D .
P2 P 0.61877(3) 0.28599(5) 0.01371(3) 0.01860(15) Uani 1 1 d . D .
P3 P 0.80467(4) 0.40254(5) 0.03854(3) 0.02084(16) Uani 1 1 d . . .
P4 P 0.69131(4) 0.11829(5) 0.11952(3) 0.02046(16) Uani 1 1 d . D .
N1 N 0.74036(11) 0.19701(15) -0.00430(9) 0.0169(5) Uani 1 1 d . . .
N2 N 0.74900(14) 0.28353(17) 0.11700(11) 0.0251(6) Uani 1 1 d . . .
B1 B 0.73553(16) 0.7718(2) 0.81277(14) 0.0201(6) Uani 1 1 d . . .
C1 C 0.81874(14) 0.0878(2) 0.01079(13) 0.0240(6) Uani 1 1 d . . .
C2 C 0.83589(16) 0.0064(2) 0.00453(14) 0.0297(7) Uani 1 1 d . E .
H2 H 0.8738 -0.0122 0.0195 0.036 Uiso 1 1 calc R . .
C3 C 0.79748(19) -0.0470(2) -0.02357(15) 0.0334(8) Uani 1 1 d . . .
H3 H 0.8091 -0.1011 -0.0270 0.040 Uiso 1 1 calc R E .
C4 C 0.74131(18) -0.0187(2) -0.04652(13) 0.0297(7) Uani 1 1 d . E .
H4 H 0.7156 -0.0538 -0.0659 0.036 Uiso 1 1 calc R . .
C5 C 0.72337(16) 0.0609(2) -0.04090(12) 0.0237(6) Uani 1 1 d . . .
H5 H 0.6855 0.0787 -0.0564 0.028 Uiso 1 1 calc R E .
C6 C 0.76113(13) 0.11548(18) -0.01222(11) 0.0189(5) Uani 1 1 d . E .
C7 C 0.71431(13) 0.23546(17) -0.04943(11) 0.0167(5) Uani 1 1 d . E .
C8 C 0.74344(15) 0.22726(19) -0.09736(12) 0.0224(6) Uani 1 1 d . . .
H8 H 0.7790 0.1945 -0.0998 0.027 Uiso 1 1 calc R E .
C9 C 0.71953(17) 0.26769(19) -0.14102(12) 0.0260(7) Uani 1 1 d . E .
H9 H 0.7389 0.2611 -0.1726 0.031 Uiso 1 1 calc R . .
C10 C 0.66740(18) 0.31741(19) -0.13797(13) 0.0279(7) Uani 1 1 d . . .
H10 H 0.6524 0.3455 -0.1671 0.033 Uiso 1 1 calc R E .
C11 C 0.63746(15) 0.32551(19) -0.09142(12) 0.0239(6) Uani 1 1 d . E .
H11 H 0.6018 0.3583 -0.0897 0.029 Uiso 1 1 calc R . .
C12 C 0.66014(14) 0.28495(18) -0.04680(12) 0.0190(5) Uani 1 1 d . . .
C13 C 0.89966(16) 0.1135(3) 0.10267(14) 0.0350(8) Uani 1 1 d . . .
H13A H 0.8679 0.1216 0.1284 0.042 Uiso 1 1 calc R E .
H13B H 0.9032 0.0556 0.0969 0.042 Uiso 1 1 calc R . .
C14 C 0.9639(2) 0.1450(4) 0.12508(17) 0.0545(13) Uani 1 1 d . B .
H14 H 0.9966 0.1320 0.1004 0.065 Uiso 1 1 calc R A 1
C15A C 0.9768(4) 0.0917(5) 0.1762(2) 0.066(2) Uani 0.760(8) 1 d P B 1
H15A H 0.9768 0.0352 0.1671 0.099 Uiso 0.760(8) 1 calc PR B 1
H15B H 0.9442 0.1018 0.2004 0.099 Uiso 0.760(8) 1 calc PR B 1
H15C H 1.0172 0.1059 0.1917 0.099 Uiso 0.760(8) 1 calc PR B 1
C16A C 0.9657(3) 0.2304(4) 0.1345(3) 0.0516(17) Uani 0.760(8) 1 d P B 1
H16A H 1.0062 0.2448 0.1498 0.077 Uiso 0.760(8) 1 calc PR B 1
H16B H 0.9330 0.2448 0.1577 0.077 Uiso 0.760(8) 1 calc PR B 1
H16C H 0.9592 0.2589 0.1023 0.077 Uiso 0.760(8) 1 calc PR B 1
C15B C 1.0211(8) 0.1107(11) 0.1105(8) 0.046(5) Uani 0.240(8) 1 d P B 2
H15D H 1.0248 0.1156 0.0737 0.069 Uiso 0.240(8) 1 calc PR B 2
H15E H 1.0220 0.0544 0.1200 0.069 Uiso 0.240(8) 1 calc PR B 2
H15F H 1.0557 0.1384 0.1278 0.069 Uiso 0.240(8) 1 calc PR B 2
C16B C 0.9632(10) 0.1840(13) 0.1807(8) 0.051(5) Uani 0.240(8) 1 d P B 2
H16D H 0.9556 0.1425 0.2059 0.076 Uiso 0.240(8) 1 calc PR B 2
H16E H 0.9302 0.2239 0.1817 0.076 Uiso 0.240(8) 1 calc PR B 2
H16F H 1.0033 0.2093 0.1886 0.076 Uiso 0.240(8) 1 calc PR B 2
C17 C 0.94171(16) 0.1510(2) 0.00150(14) 0.0308(7) Uani 1 1 d . . .
H17A H 0.9738 0.1888 0.0142 0.037 Uiso 1 1 calc R E .
H17B H 0.9586 0.0968 0.0065 0.037 Uiso 1 1 calc R . .
C18 C 0.93073(17) 0.1653(3) -0.05718(15) 0.0344(8) Uani 1 1 d . E .
H18 H 0.8935 0.1339 -0.0686 0.041 Uiso 1 1 calc R . .
C19 C 0.98718(19) 0.1338(3) -0.08609(18) 0.0472(11) Uani 1 1 d . . .
H19A H 0.9786 0.1382 -0.1228 0.071 Uiso 1 1 calc R E .
H19B H 0.9946 0.0781 -0.0771 0.071 Uiso 1 1 calc R . .
H19C H 1.0240 0.1653 -0.0767 0.071 Uiso 1 1 calc R . .
C20 C 0.9177(2) 0.2537(3) -0.06945(18) 0.0475(10) Uani 1 1 d . . .
H20A H 0.9543 0.2855 -0.0599 0.071 Uiso 1 1 calc R E .
H20B H 0.8822 0.2719 -0.0503 0.071 Uiso 1 1 calc R . .
H20C H 0.9083 0.2597 -0.1059 0.071 Uiso 1 1 calc R . .
C21 C 0.54297(14) 0.2377(2) -0.00655(14) 0.0268(7) Uani 1 1 d . . .
H21A H 0.5170 0.2337 0.0236 0.032 Uiso 1 1 calc R E .
H21B H 0.5212 0.2733 -0.0312 0.032 Uiso 1 1 calc R . .
C22 C 0.54686(15) 0.1531(2) -0.03118(13) 0.0251(6) Uani 1 1 d . E .
H22 H 0.5774 0.1552 -0.0589 0.030 Uiso 1 1 calc R . .
C23 C 0.56873(17) 0.0884(2) 0.00802(15) 0.0310(7) Uani 1 1 d . . .
H23A H 0.5396 0.0861 0.0357 0.047 Uiso 1 1 calc R E .
H23B H 0.6102 0.1019 0.0218 0.047 Uiso 1 1 calc R . .
H23C H 0.5701 0.0367 -0.0089 0.047 Uiso 1 1 calc R . .
C24 C 0.48220(17) 0.1289(2) -0.05504(16) 0.0346(8) Uani 1 1 d . . .
H24A H 0.4857 0.0774 -0.0720 0.052 Uiso 1 1 calc R E .
H24B H 0.4684 0.1691 -0.0798 0.052 Uiso 1 1 calc R . .
H24C H 0.4520 0.1250 -0.0282 0.052 Uiso 1 1 calc R . .
C25 C 0.59592(16) 0.3929(2) 0.02236(13) 0.0268(7) Uani 1 1 d . . .
H25A H 0.6322 0.4267 0.0153 0.032 Uiso 1 1 calc R C 7
H25B H 0.5628 0.4060 -0.0032 0.032 Uiso 1 1 calc R C 7
C26A C 0.5728(3) 0.4146(4) 0.0757(3) 0.0258(18) Uani 0.545(14) 1 d P D 7
H26A H 0.6097 0.4145 0.0997 0.031 Uiso 0.545(14) 1 calc PR D 7
C26B C 0.5386(4) 0.4136(5) 0.0529(4) 0.033(3) Uani 0.455(14) 1 d P D 8
H26B H 0.5014 0.4114 0.0291 0.039 Uiso 0.455(14) 1 calc PR D 8
C27 C 0.5477(3) 0.5067(3) 0.0712(2) 0.074(2) Uani 1 1 d . . .
C28 C 0.5245(3) 0.3658(3) 0.09867(19) 0.0533(13) Uani 1 1 d . . .
C29 C 0.75505(14) 0.42799(19) 0.09268(12) 0.0219(6) Uani 1 1 d . E .
C30 C 0.73712(16) 0.5085(2) 0.10202(13) 0.0261(6) Uani 1 1 d . . .
H30 H 0.7492 0.5488 0.0792 0.031 Uiso 1 1 calc R E .
C31 C 0.70214(18) 0.5297(2) 0.14416(14) 0.0316(7) Uani 1 1 d . E .
H31 H 0.6903 0.5832 0.1494 0.038 Uiso 1 1 calc R . .
C32 C 0.6850(2) 0.4693(2) 0.17852(15) 0.0364(8) Uani 1 1 d . . .
H32 H 0.6626 0.4829 0.2077 0.044 Uiso 1 1 calc R E .
C33 C 0.70099(18) 0.3889(2) 0.16971(14) 0.0321(8) Uani 1 1 d . E .
H33 H 0.6883 0.3491 0.1927 0.039 Uiso 1 1 calc R . .
C34 C 0.73594(15) 0.3669(2) 0.12672(12) 0.0239(6) Uani 1 1 d . E .
C35 C 0.76727(16) 0.2381(2) 0.16151(13) 0.0249(6) Uani 1 1 d . E .
C36 C 0.8080(2) 0.2717(2) 0.19991(16) 0.0377(9) Uani 1 1 d . . .
H36 H 0.8207 0.3254 0.1970 0.045 Uiso 1 1 calc R E .
C37 C 0.8296(2) 0.2262(3) 0.24187(15) 0.0379(9) Uani 1 1 d . E .
H37 H 0.8575 0.2493 0.2663 0.045 Uiso 1 1 calc R . .
C38 C 0.81022(18) 0.1469(2) 0.24788(14) 0.0325(8) Uani 1 1 d . . .
H38 H 0.8243 0.1167 0.2765 0.039 Uiso 1 1 calc R E .
C39 C 0.77008(17) 0.1134(2) 0.21115(14) 0.0304(7) Uani 1 1 d . E .
H39 H 0.7573 0.0598 0.2150 0.037 Uiso 1 1 calc R . .
C40 C 0.74771(14) 0.15738(19) 0.16789(12) 0.0210(6) Uani 1 1 d . . .
C41A C 0.8747(3) 0.4685(5) 0.0513(3) 0.0297(15) Uani 0.556(7) 1 d P E 4
H41A H 0.8899 0.4872 0.0183 0.036 Uiso 0.556(7) 1 calc PR E 4
H41B H 0.8614 0.5157 0.0705 0.036 Uiso 0.556(7) 1 calc PR E 4
C42A C 0.9300(3) 0.4274(5) 0.0818(3) 0.0415(19) Uani 0.556(7) 1 d P E 4
H42A H 0.9511 0.3848 0.0623 0.050 Uiso 0.556(7) 1 calc PR E 4
C43A C 0.9691(4) 0.5336(6) 0.0758(3) 0.0416(19) Uani 0.556(7) 1 d P E 4
H43A H 0.9658 0.5514 0.0404 0.062 Uiso 0.556(7) 1 calc PR E 4
H43B H 1.0129 0.5302 0.0866 0.062 Uiso 0.556(7) 1 calc PR E 4
H43C H 0.9479 0.5716 0.0974 0.062 Uiso 0.556(7) 1 calc PR E 4
C44A C 0.9108(4) 0.4010(9) 0.1358(4) 0.076(4) Uani 0.556(7) 1 d P E 4
H44A H 0.8923 0.4461 0.1533 0.115 Uiso 0.556(7) 1 calc PR E 4
H44B H 0.9475 0.3826 0.1554 0.115 Uiso 0.556(7) 1 calc PR E 4
H44C H 0.8805 0.3578 0.1328 0.115 Uiso 0.556(7) 1 calc PR E 4
C41B C 0.8877(3) 0.4274(6) 0.0590(3) 0.0221(16) Uani 0.444(7) 1 d P E 6
H41C H 0.9033 0.3840 0.0814 0.026 Uiso 0.444(7) 1 calc PR E 6
H41D H 0.9129 0.4266 0.0283 0.026 Uiso 0.444(7) 1 calc PR E 6
C42B C 0.9008(3) 0.5070(4) 0.0870(3) 0.0215(15) Uani 0.444(7) 1 d P E 6
H42B H 0.8852 0.5575 0.0710 0.026 Uiso 0.444(7) 1 calc PR E 6
C43B C 0.9887(4) 0.4820(8) 0.0845(4) 0.044(3) Uani 0.444(7) 1 d P E 6
H43D H 1.0105 0.5038 0.1146 0.066 Uiso 0.444(7) 1 calc PR E 6
H43E H 1.0056 0.5054 0.0539 0.066 Uiso 0.444(7) 1 calc PR E 6
H43F H 0.9941 0.4242 0.0837 0.066 Uiso 0.444(7) 1 calc PR E 6
C44B C 0.8958(4) 0.4959(5) 0.1465(3) 0.0308(19) Uani 0.444(7) 1 d P E 6
H44D H 0.8524 0.4868 0.1546 0.046 Uiso 0.444(7) 1 calc PR E 6
H44E H 0.9111 0.5437 0.1639 0.046 Uiso 0.444(7) 1 calc PR E 6
H44F H 0.9209 0.4501 0.1576 0.046 Uiso 0.444(7) 1 calc PR E 6
C45 C 0.7711(2) 0.4683(2) -0.01317(13) 0.0322(8) Uani 1 1 d . E .
H45A H 0.7254 0.4677 -0.0108 0.039 Uiso 1 1 calc R . .
H45B H 0.7851 0.5233 -0.0062 0.039 Uiso 1 1 calc R . .
C46 C 0.7869(2) 0.4477(2) -0.06913(13) 0.0321(8) Uani 1 1 d . . .
H46 H 0.7753 0.3910 -0.0757 0.039 Uiso 1 1 calc R E .
C47 C 0.7468(2) 0.5015(2) -0.10626(15) 0.0389(9) Uani 1 1 d . E .
H47A H 0.7029 0.4968 -0.0982 0.058 Uiso 1 1 calc R . .
H47B H 0.7525 0.4844 -0.1413 0.058 Uiso 1 1 calc R . .
H47C H 0.7599 0.5569 -0.1024 0.058 Uiso 1 1 calc R . .
C48 C 0.8570(2) 0.4580(3) -0.08063(16) 0.0446(10) Uani 1 1 d . E .
H48A H 0.8696 0.5129 -0.0736 0.067 Uiso 1 1 calc R . .
H48B H 0.8634 0.4457 -0.1164 0.067 Uiso 1 1 calc R . .
H48C H 0.8819 0.4219 -0.0591 0.067 Uiso 1 1 calc R . .
C49 C 0.61591(15) 0.1043(2) 0.15217(13) 0.0254(6) Uani 1 1 d . . .
H49A H 0.5872 0.0740 0.1293 0.031 Uiso 1 1 calc R E .
H49B H 0.6238 0.0719 0.1831 0.031 Uiso 1 1 calc R . .
C50 C 0.58314(16) 0.1833(2) 0.16772(14) 0.0279(7) Uani 1 1 d . E .
H50 H 0.5942 0.2257 0.1430 0.034 Uiso 1 1 calc R . .
C51 C 0.60417(18) 0.2113(2) 0.22208(15) 0.0347(8) Uani 1 1 d . . .
H51A H 0.5871 0.2641 0.2285 0.052 Uiso 1 1 calc R E .
H51B H 0.6496 0.2136 0.2246 0.052 Uiso 1 1 calc R . .
H51C H 0.5891 0.1737 0.2472 0.052 Uiso 1 1 calc R . .
C52 C 0.51110(17) 0.1717(3) 0.16481(15) 0.0376(9) Uani 1 1 d . . .
H52A H 0.4996 0.1291 0.1880 0.056 Uiso 1 1 calc R E .
H52B H 0.4978 0.1576 0.1300 0.056 Uiso 1 1 calc R . .
H52C H 0.4908 0.2212 0.1746 0.056 Uiso 1 1 calc R . .
C53 C 0.71558(18) 0.0153(2) 0.10072(14) 0.0295(7) Uani 1 1 d . . .
H53A H 0.7124 0.0133 0.0632 0.035 Uiso 1 1 calc R E 3
H53B H 0.7602 0.0106 0.1103 0.035 Uiso 1 1 calc R E 3
C54A C 0.6839(3) -0.0613(3) 0.1201(2) 0.0281(12) Uani 0.699(9) 1 d P E 3
H54A H 0.6381 -0.0518 0.1193 0.034 Uiso 0.699(9) 1 calc PR E 3
C55A C 0.6969(3) -0.1309(3) 0.0829(3) 0.0393(15) Uani 0.699(9) 1 d P E 3
H55A H 0.6826 -0.1161 0.0484 0.059 Uiso 0.699(9) 1 calc PR E 3
H55B H 0.6748 -0.1785 0.0936 0.059 Uiso 0.699(9) 1 calc PR E 3
H55C H 0.7416 -0.1417 0.0832 0.059 Uiso 0.699(9) 1 calc PR E 3
C56A C 0.7042(3) -0.0839(3) 0.1756(2) 0.0334(13) Uani 0.699(9) 1 d P E 3
H56A H 0.7496 -0.0859 0.1787 0.050 Uiso 0.699(9) 1 calc PR E 3
H56B H 0.6872 -0.1361 0.1839 0.050 Uiso 0.699(9) 1 calc PR E 3
H56C H 0.6886 -0.0441 0.1991 0.050 Uiso 0.699(9) 1 calc PR E 3
C54B C 0.7154(8) -0.0555(8) 0.1407(6) 0.040(4) Uani 0.301(9) 1 d P E 4
H54B H 0.6949 -0.0381 0.1723 0.047 Uiso 0.301(9) 1 calc PR E 4
C55B C 0.6833(14) -0.1302(15) 0.1192(10) 0.102(10) Uani 0.301(9) 1 d P E 4
H55D H 0.7051 -0.1488 0.0895 0.153 Uiso 0.301(9) 1 calc PR E 4
H55E H 0.6402 -0.1176 0.1093 0.153 Uiso 0.301(9) 1 calc PR E 4
H55F H 0.6840 -0.1719 0.1452 0.153 Uiso 0.301(9) 1 calc PR E 4
C56B C 0.7842(8) -0.0762(16) 0.1530(9) 0.087(8) Uani 0.301(9) 1 d P E 4
H56D H 0.8098 -0.0572 0.1255 0.131 Uiso 0.301(9) 1 calc PR E 4
H56E H 0.7887 -0.1339 0.1563 0.131 Uiso 0.301(9) 1 calc PR E 4
H56F H 0.7976 -0.0507 0.1849 0.131 Uiso 0.301(9) 1 calc PR E 4
C57 C 0.74757(14) 0.74591(18) 0.87362(12) 0.0186(5) Uani 1 1 d . . .
C58 C 0.80873(13) 0.74472(19) 0.89719(12) 0.0202(6) Uani 1 1 d . . .
H58 H 0.8432 0.7577 0.8773 0.024 Uiso 1 1 calc R . .
C59 C 0.81939(13) 0.72491(18) 0.94894(12) 0.0197(6) Uani 1 1 d . G .
C60 C 0.76965(14) 0.70649(19) 0.98074(12) 0.0207(6) Uani 1 1 d . . .
H60 H 0.7769 0.6930 1.0154 0.025 Uiso 1 1 calc R . .
C61 C 0.70885(14) 0.70897(19) 0.95888(12) 0.0210(6) Uani 1 1 d . . .
C62 C 0.69801(14) 0.72828(18) 0.90676(12) 0.0200(6) Uani 1 1 d . . .
H62 H 0.6565 0.7295 0.8935 0.024 Uiso 1 1 calc R . .
C63 C 0.88539(16) 0.7235(2) 0.97115(14) 0.0313(8) Uani 1 1 d . . .
C64 C 0.65401(16) 0.6848(3) 0.99055(14) 0.0325(8) Uani 1 1 d . . .
C65 C 0.67077(15) 0.73177(19) 0.78728(12) 0.0218(6) Uani 1 1 d . . .
C66 C 0.65125(18) 0.6533(2) 0.80007(13) 0.0284(7) Uani 1 1 d . . .
H66 H 0.6745 0.6244 0.8251 0.034 Uiso 1 1 calc R . .
C67 C 0.59825(19) 0.6172(2) 0.77652(14) 0.0329(8) Uani 1 1 d . . .
C68 C 0.56239(17) 0.6569(2) 0.73856(13) 0.0297(7) Uani 1 1 d . . .
H68 H 0.5268 0.6326 0.7231 0.036 Uiso 1 1 calc R . .
C69 C 0.58122(15) 0.73423(19) 0.72417(12) 0.0229(6) Uani 1 1 d . . .
C70 C 0.63424(14) 0.77000(18) 0.74802(12) 0.0203(6) Uani 1 1 d . . .
H70 H 0.6460 0.8216 0.7375 0.024 Uiso 1 1 calc R . .
C71 C 0.5837(3) 0.5317(3) 0.79189(18) 0.0526(13) Uani 1 1 d . . .
C72 C 0.54566(16) 0.7809(2) 0.68262(13) 0.0267(7) Uani 1 1 d . . .
C73 C 0.79228(16) 0.7393(2) 0.77607(13) 0.0265(7) Uani 1 1 d . . .
C74 C 0.8023(2) 0.7751(3) 0.72819(15) 0.0451(11) Uani 1 1 d . . .
H74 H 0.7779 0.8196 0.7180 0.054 Uiso 1 1 calc R . .
C75 C 0.8479(3) 0.7461(4) 0.69516(19) 0.0724(19) Uani 1 1 d . . .
C76 C 0.8871(3) 0.6835(4) 0.7096(2) 0.0664(16) Uani 1 1 d . F .
H76 H 0.9188 0.6663 0.6881 0.080 Uiso 1 1 calc R . .
C77 C 0.8785(2) 0.6463(3) 0.7569(2) 0.0503(12) Uani 1 1 d . . .
C78 C 0.83039(19) 0.6727(2) 0.78837(16) 0.0358(8) Uani 1 1 d . F .
H78 H 0.8234 0.6447 0.8189 0.043 Uiso 1 1 calc R . .
C79 C 0.8637(4) 0.8393(16) 0.6514(3) 0.381(17) Uani 1 1 d . . .
C80A C 0.9270(4) 0.5821(4) 0.7826(4) 0.0413(18) Uani 0.627(8) 1 d P F 9
C80B C 0.9075(6) 0.5661(9) 0.7602(5) 0.035(3) Uani 0.373(8) 1 d P F 10
C81 C 0.73203(14) 0.87082(18) 0.81359(11) 0.0192(5) Uani 1 1 d . . .
C82 C 0.67612(14) 0.91310(19) 0.82117(12) 0.0215(6) Uani 1 1 d . . .
H82 H 0.6386 0.8842 0.8240 0.026 Uiso 1 1 calc R . .
C83 C 0.67448(14) 0.99765(19) 0.82460(12) 0.0224(6) Uani 1 1 d . . .
C84 C 0.72890(15) 1.0433(2) 0.82129(12) 0.0237(6) Uani 1 1 d . . .
H84 H 0.7276 1.0995 0.8232 0.028 Uiso 1 1 calc R . .
C85 C 0.78551(15) 1.00269(19) 0.81509(12) 0.0217(6) Uani 1 1 d . . .
C86 C 0.78702(15) 0.91885(19) 0.81077(12) 0.0226(6) Uani 1 1 d . . .
H86 H 0.8257 0.8935 0.8058 0.027 Uiso 1 1 calc R . .
C87 C 0.61235(16) 1.0380(2) 0.83254(15) 0.0317(8) Uani 1 1 d . . .
C88 C 0.84658(17) 1.0480(2) 0.81199(15) 0.0316(7) Uani 1 1 d . . .
F1A F 0.9042(4) 0.7919(9) 0.9907(7) 0.073(4) Uani 0.73(5) 1 d P G 11
F1B F 0.9107(14) 0.799(2) 0.967(3) 0.094(13) Uani 0.27(5) 1 d P G 12
F2 F 0.92724(11) 0.6968(2) 0.93875(11) 0.0689(10) Uani 1 1 d . G .
F3A F 0.8921(6) 0.693(4) 1.0183(5) 0.053(8) Uani 0.50(9) 1 d P G 13
F3B F 0.8938(8) 0.659(2) 1.004(2) 0.055(8) Uani 0.50(9) 1 d P G 14
F4 F 0.66807(12) 0.67846(19) 1.04081(9) 0.0503(7) Uani 1 1 d . . .
F5 F 0.63081(13) 0.61172(17) 0.97628(11) 0.0567(7) Uani 1 1 d . . .
F6 F 0.60594(11) 0.73617(19) 0.98505(11) 0.0561(7) Uani 1 1 d . . .
F7 F 0.6327(2) 0.47880(17) 0.77652(12) 0.0830(12) Uani 1 1 d . . .
F8 F 0.58607(11) 0.51859(13) 0.84156(9) 0.0376(5) Uani 1 1 d . . .
F9 F 0.5337(3) 0.5050(3) 0.7720(2) 0.198(4) Uani 1 1 d . . .
F10 F 0.49217(10) 0.74449(16) 0.66670(9) 0.0408(5) Uani 1 1 d . . .
F11 F 0.53016(12) 0.85528(15) 0.69858(9) 0.0445(6) Uani 1 1 d . . .
F12 F 0.58048(10) 0.79187(14) 0.64038(8) 0.0341(5) Uani 1 1 d . . .
F13 F 0.9126(2) 0.7974(2) 0.63165(13) 0.0813(11) Uani 1 1 d . . .
F14 F 0.8094(2) 0.8131(2) 0.62093(13) 0.0887(12) Uani 1 1 d . . .
F15 F 0.8505(3) 0.7078(4) 0.60479(19) 0.137(2) Uani 1 1 d . . .
F16 F 0.97549(14) 0.57733(18) 0.75638(14) 0.0647(8) Uani 1 1 d . . .
F17A F 0.9421(2) 0.5919(3) 0.83058(17) 0.0520(15) Uani 0.627(8) 1 d P F 9
F18A F 0.8969(3) 0.5100(4) 0.7790(4) 0.080(3) Uani 0.627(8) 1 d P F 9
F17B F 0.8916(8) 0.5279(9) 0.7999(5) 0.092(6) Uani 0.373(8) 1 d P F 10
F18B F 0.8987(5) 0.5126(5) 0.7206(4) 0.080(3) Uani 0.373(8) 1 d P F 10
F19 F 0.58469(12) 1.00941(17) 0.87583(12) 0.0551(7) Uani 1 1 d . . .
F20 F 0.57071(12) 1.02388(19) 0.79423(12) 0.0644(9) Uani 1 1 d . . .
F21 F 0.61634(11) 1.11710(14) 0.84000(12) 0.0524(7) Uani 1 1 d . . .
F22 F 0.84203(11) 1.12540(13) 0.82750(10) 0.0427(6) Uani 1 1 d . . .
F23 F 0.86813(15) 1.0508(2) 0.76427(11) 0.0691(10) Uani 1 1 d . . .
F24 F 0.89223(11) 1.01632(16) 0.84227(13) 0.0600(8) 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'
N N 0.0061 0.0033 '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
N1 Cu1 P3 123.46(7) . . ?
N1 Cu1 P1 88.40(7) . . ?
P3 Cu1 P1 140.71(4) . . ?
N1 Cu1 N2 101.05(9) . . ?
P3 Cu1 N2 84.57(7) . . ?
P1 Cu1 N2 113.64(7) . . ?
N1 Cu1 Cu2 51.73(6) . . ?
P3 Cu1 Cu2 107.86(3) . . ?
P1 Cu1 Cu2 110.27(3) . . ?
N2 Cu1 Cu2 49.45(7) . . ?
N2 Cu2 N1 113.39(11) . . ?
N2 Cu2 P4 87.83(8) . . ?
N1 Cu2 P4 114.89(7) . . ?
N2 Cu2 P2 121.18(8) . . ?
N1 Cu2 P2 87.99(7) . . ?
P4 Cu2 P2 133.31(3) . . ?
N2 Cu2 Cu1 60.63(8) . . ?
N1 Cu2 Cu1 52.92(7) . . ?
P4 Cu2 Cu1 115.09(3) . . ?
P2 Cu2 Cu1 111.15(3) . . ?
C1 P1 C17 100.64(16) . . ?
C1 P1 C13 104.89(18) . . ?
C17 P1 C13 101.37(16) . . ?
C1 P1 Cu1 97.77(10) . . ?
C17 P1 Cu1 125.69(13) . . ?
C13 P1 Cu1 122.25(12) . . ?
C12 P2 C25 104.41(14) . . ?
C12 P2 C21 100.99(15) . . ?
C25 P2 C21 102.64(15) . . ?
C12 P2 Cu2 97.36(10) . . ?
C25 P2 Cu2 124.17(12) . . ?
C21 P2 Cu2 122.82(12) . . ?
C29 P3 C45 101.66(16) . . ?
C29 P3 C41A 101.8(2) . . ?
C45 P3 C41A 93.9(3) . . ?
C29 P3 C41B 107.0(3) . . ?
C45 P3 C41B 114.3(3) . . ?
C41A P3 C41B 23.5(3) . . ?
C29 P3 Cu1 102.46(11) . . ?
C45 P3 Cu1 126.76(12) . . ?
C41A P3 Cu1 125.9(3) . . ?
C41B P3 Cu1 102.7(3) . . ?
C40 P4 C49 106.71(15) . . ?
C40 P4 C53 109.05(16) . . ?
C49 P4 C53 104.94(16) . . ?
C40 P4 Cu2 98.40(10) . . ?
C49 P4 Cu2 115.76(11) . . ?
C53 P4 Cu2 120.95(11) . . ?
C7 N1 C6 114.5(2) . . ?
C7 N1 Cu2 114.86(18) . . ?
C6 N1 Cu2 117.54(18) . . ?
C7 N1 Cu1 114.97(18) . . ?
C6 N1 Cu1 113.98(18) . . ?
Cu2 N1 Cu1 75.35(8) . . ?
C35 N2 C34 114.6(3) . . ?
C35 N2 Cu2 114.9(2) . . ?
C34 N2 Cu2 119.3(2) . . ?
C35 N2 Cu1 119.9(2) . . ?
C34 N2 Cu1 111.04(19) . . ?
Cu2 N2 Cu1 69.92(9) . . ?
C81 B1 C65 111.7(2) . . ?
C81 B1 C57 104.7(2) . . ?
C65 B1 C57 112.4(2) . . ?
C81 B1 C73 111.6(3) . . ?
C65 B1 C73 104.7(3) . . ?
C57 B1 C73 112.0(3) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 P1 122.4(3) . . ?
C6 C1 P1 118.3(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 N1 120.6(3) . . ?
C1 C6 N1 120.5(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 N1 120.6(3) . . ?
C12 C7 N1 120.8(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 P2 122.8(2) . . ?
C7 C12 P2 117.6(2) . . ?
C14 C13 P1 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
P1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15B C14 C16A 115.2(9) . . ?
C15B C14 C13 121.2(9) . . ?
C16A C14 C13 114.4(4) . . ?
C15B C14 C16B 116.6(12) . . ?
C16A C14 C16B 56.2(8) . . ?
C13 C14 C16B 116.3(8) . . ?
C15B C14 C15A 82.8(9) . . ?
C16A C14 C15A 113.5(5) . . ?
C13 C14 C15A 104.2(5) . . ?
C16B C14 C15A 58.6(8) . . ?
C15B C14 H14 25.9 . . ?
C16A C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C16B C14 H14 135.5 . . ?
C15A C14 H14 108.1 . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18 C17 P1 116.0(2) . . ?
C18 C17 H17A 108.3 . . ?
P1 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
P1 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C20 C18 C19 111.5(4) . . ?
C20 C18 C17 111.9(3) . . ?
C19 C18 C17 109.6(3) . . ?
C20 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C17 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 116.8(2) . . ?
C22 C21 H21A 108.1 . . ?
P2 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
P2 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C24 109.2(3) . . ?
C23 C22 C21 112.3(3) . . ?
C24 C22 C21 110.1(3) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C21 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26B C25 C26A 35.3(4) . . ?
C26B C25 P2 119.9(4) . . ?
C26A C25 P2 115.4(3) . . ?
C26B C25 H25A 128.5 . . ?
C26A C25 H25A 108.4 . . ?
P2 C25 H25A 108.4 . . ?
C26B C25 H25B 74.3 . . ?
C26A C25 H25B 108.4 . . ?
P2 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C28 C26A C25 119.7(5) . . ?
C28 C26A C27 108.7(5) . . ?
C25 C26A C27 105.8(5) . . ?
C28 C26A H26A 107.3 . . ?
C25 C26A H26A 107.3 . . ?
C27 C26A H26A 107.3 . . ?
C28 C26B C25 119.3(6) . . ?
C28 C26B C27 107.5(6) . . ?
C25 C26B C27 106.2(6) . . ?
C28 C26B H26B 107.8 . . ?
C25 C26B H26B 107.8 . . ?
C27 C26B H26B 107.8 . . ?
C26A C27 C26B 33.0(4) . . ?
C26A C28 C26B 36.8(4) . . ?
C30 C29 C34 119.1(3) . . ?
C30 C29 P3 121.0(2) . . ?
C34 C29 P3 119.9(2) . . ?
C31 C30 C29 121.9(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 118.7(3) . . ?
C33 C34 N2 119.9(3) . . ?
C29 C34 N2 121.3(3) . . ?
C36 C35 C40 117.8(3) . . ?
C36 C35 N2 120.6(3) . . ?
C40 C35 N2 121.6(3) . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 121.8(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 119.5(3) . . ?
C39 C40 P4 124.1(3) . . ?
C35 C40 P4 116.4(2) . . ?
C42A C41A P3 114.7(6) . . ?
C42A C41A H41A 108.6 . . ?
P3 C41A H41A 108.6 . . ?
C42A C41A H41B 108.6 . . ?
P3 C41A H41B 108.6 . . ?
H41A C41A H41B 107.6 . . ?
C44A C42A C41A 111.8(7) . . ?
C44A C42A C43A 117.1(7) . . ?
C41A C42A C43A 83.1(5) . . ?
C44A C42A H42A 113.8 . . ?
C41A C42A H42A 113.8 . . ?
C43A C42A H42A 113.8 . . ?
C42B C41B P3 118.6(6) . . ?
C42B C41B H41C 107.7 . . ?
P3 C41B H41C 107.7 . . ?
C42B C41B H41D 107.7 . . ?
P3 C41B H41D 107.7 . . ?
H41C C41B H41D 107.1 . . ?
C41B C42B C44B 110.5(6) . . ?
C41B C42B C43B 87.6(6) . . ?
C44B C42B C43B 96.1(6) . . ?
C41B C42B H42B 118.8 . . ?
C44B C42B H42B 118.8 . . ?
C43B C42B H42B 118.8 . . ?
C46 C45 P3 117.5(3) . . ?
C46 C45 H45A 107.9 . . ?
P3 C45 H45A 107.9 . . ?
C46 C45 H45B 107.9 . . ?
P3 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C48 C46 C45 113.7(3) . . ?
C48 C46 C47 109.3(3) . . ?
C45 C46 C47 109.0(3) . . ?
C48 C46 H46 108.2 . . ?
C45 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P4 114.7(2) . . ?
C50 C49 H49A 108.6 . . ?
P4 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
P4 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C52 109.8(3) . . ?
C51 C50 C49 112.1(3) . . ?
C52 C50 C49 109.7(3) . . ?
C51 C50 H50 108.4 . . ?
C52 C50 H50 108.4 . . ?
C49 C50 H50 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54A C53 C54B 31.7(5) . . ?
C54A C53 P4 123.3(3) . . ?
C54B C53 P4 120.7(6) . . ?
C54A C53 H53A 106.5 . . ?
C54B C53 H53A 129.3 . . ?
P4 C53 H53A 106.5 . . ?
C54A C53 H53B 106.5 . . ?
C54B C53 H53B 78.2 . . ?
P4 C53 H53B 106.5 . . ?
H53A C53 H53B 106.5 . . ?
C53 C54A C56A 113.6(5) . . ?
C53 C54A C55A 109.0(4) . . ?
C56A C54A C55A 110.8(5) . . ?
C53 C54A H54A 107.8 . . ?
C56A C54A H54A 107.8 . . ?
C55A C54A H54A 107.8 . . ?
C55B C54B C56B 108.1(19) . . ?
C55B C54B C53 112.5(14) . . ?
C56B C54B C53 106.5(13) . . ?
C55B C54B H54B 109.9 . . ?
C56B C54B H54B 109.9 . . ?
C53 C54B H54B 109.9 . . ?
C62 C57 C58 115.2(3) . . ?
C62 C57 B1 122.9(3) . . ?
C58 C57 B1 121.8(3) . . ?
C59 C58 C57 122.4(3) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 121.3(3) . . ?
C58 C59 C63 119.6(3) . . ?
C60 C59 C63 119.1(3) . . ?
C61 C60 C59 117.5(3) . . ?
C61 C60 H60 121.2 . . ?
C59 C60 H60 121.2 . . ?
C60 C61 C62 121.3(3) . . ?
C60 C61 C64 119.6(3) . . ?
C62 C61 C64 118.9(3) . . ?
C61 C62 C57 122.3(3) . . ?
C61 C62 H62 118.9 . . ?
C57 C62 H62 118.9 . . ?
F1A C63 F2 109.7(7) . . ?
F1A C63 F3A 87(3) . . ?
F2 C63 F3A 113.9(15) . . ?
F1A C63 F1B 28(2) . . ?
F2 C63 F1B 88(3) . . ?
F3A C63 F1B 113(4) . . ?
F1A C63 F3B 114(2) . . ?
F2 C63 F3B 94(2) . . ?
F3A C63 F3B 28.6(5) . . ?
F1B C63 F3B 136(2) . . ?
F1A C63 C59 114.0(6) . . ?
F2 C63 C59 113.7(3) . . ?
F3A C63 C59 115.5(9) . . ?
F1B C63 C59 108.6(10) . . ?
F3B C63 C59 110.7(6) . . ?
F4 C64 F6 107.5(3) . . ?
F4 C64 F5 105.3(3) . . ?
F6 C64 F5 105.8(3) . . ?
F4 C64 C61 113.9(3) . . ?
F6 C64 C61 112.1(3) . . ?
F5 C64 C61 111.7(3) . . ?
C70 C65 C66 115.2(3) . . ?
C70 C65 B1 122.7(3) . . ?
C66 C65 B1 121.8(3) . . ?
C67 C66 C65 122.1(3) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C68 C67 C66 121.4(3) . . ?
C68 C67 C71 121.3(3) . . ?
C66 C67 C71 117.1(4) . . ?
C67 C68 C69 118.0(3) . . ?
C67 C68 H68 121.0 . . ?
C69 C68 H68 121.0 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 C72 118.3(3) . . ?
C68 C69 C72 121.4(3) . . ?
C69 C70 C65 122.9(3) . . ?
C69 C70 H70 118.5 . . ?
C65 C70 H70 118.5 . . ?
F9 C71 F8 110.7(5) . . ?
F9 C71 F7 106.6(5) . . ?
F8 C71 F7 99.8(4) . . ?
F9 C71 C67 113.8(4) . . ?
F8 C71 C67 114.6(3) . . ?
F7 C71 C67 110.2(4) . . ?
F10 C72 F11 107.1(3) . . ?
F10 C72 F12 107.0(3) . . ?
F11 C72 F12 105.8(3) . . ?
F10 C72 C69 112.8(3) . . ?
F11 C72 C69 111.8(3) . . ?
F12 C72 C69 111.9(3) . . ?
C78 C73 C74 115.6(3) . . ?
C78 C73 B1 123.6(3) . . ?
C74 C73 B1 120.6(3) . . ?
C73 C74 C75 121.8(4) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C76 C75 C74 121.2(4) . . ?
C76 C75 C79 129.9(5) . . ?
C74 C75 C79 102.7(6) . . ?
C75 C76 C77 118.7(4) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
C76 C77 C78 119.7(4) . . ?
C76 C77 C80B 112.8(6) . . ?
C78 C77 C80B 124.2(6) . . ?
C76 C77 C80A 123.9(5) . . ?
C78 C77 C80A 115.8(5) . . ?
C80B C77 C80A 27.7(5) . . ?
C73 C78 C77 122.8(4) . . ?
C73 C78 H78 118.6 . . ?
C77 C78 H78 118.6 . . ?
F13 C79 F14 104.3(14) . . ?
F13 C79 C75 87.9(11) . . ?
F14 C79 C75 86.0(11) . . ?
F16 C80A F17A 110.6(8) . . ?
F16 C80A F18A 107.5(7) . . ?
F17A C80A F18A 106.2(9) . . ?
F16 C80A C77 110.0(7) . . ?
F17A C80A C77 116.8(6) . . ?
F18A C80A C77 105.1(8) . . ?
F17B C80B F18B 104.6(16) . . ?
F17B C80B F16 114.3(12) . . ?
F18B C80B F16 98.1(8) . . ?
F17B C80B C77 112.3(10) . . ?
F18B C80B C77 119.9(11) . . ?
F16 C80B C77 107.1(10) . . ?
C82 C81 C86 115.5(3) . . ?
C82 C81 B1 122.8(3) . . ?
C86 C81 B1 121.5(3) . . ?
C81 C82 C83 122.1(3) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C84 C83 C82 121.2(3) . . ?
C84 C83 C87 120.3(3) . . ?
C82 C83 C87 118.6(3) . . ?
C83 C84 C85 118.0(3) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
C84 C85 C86 120.9(3) . . ?
C84 C85 C88 121.0(3) . . ?
C86 C85 C88 118.1(3) . . ?
C85 C86 C81 122.3(3) . . ?
C85 C86 H86 118.9 . . ?
C81 C86 H86 118.9 . . ?
F21 C87 F20 108.7(3) . . ?
F21 C87 F19 104.5(3) . . ?
F20 C87 F19 105.0(3) . . ?
F21 C87 C83 114.1(3) . . ?
F20 C87 C83 112.6(3) . . ?
F19 C87 C83 111.2(3) . . ?
F24 C88 F23 107.1(3) . . ?
F24 C88 F22 104.9(3) . . ?
F23 C88 F22 106.0(3) . . ?
F24 C88 C85 112.4(3) . . ?
F23 C88 C85 113.0(3) . . ?
F22 C88 C85 112.9(3) . . ?
C80A F16 C80B 30.8(5) . . ?
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 N1 2.095(2) . ?
Cu1 P3 2.2233(9) . ?
Cu1 P1 2.2540(9) . ?
Cu1 N2 2.357(3) . ?
Cu1 Cu2 2.5401(6) . ?
Cu2 N2 2.055(3) . ?
Cu2 N1 2.061(2) . ?
Cu2 P4 2.2483(9) . ?
Cu2 P2 2.2656(8) . ?
P1 C1 1.819(3) . ?
P1 C17 1.843(3) . ?
P1 C13 1.848(4) . ?
P2 C12 1.816(3) . ?
P2 C25 1.844(3) . ?
P2 C21 1.849(3) . ?
P3 C29 1.825(3) . ?
P3 C45 1.843(4) . ?
P3 C41A 1.856(6) . ?
P3 C41B 1.860(7) . ?
P4 C40 1.814(3) . ?
P4 C49 1.842(3) . ?
P4 C53 1.844(3) . ?
N1 C7 1.421(4) . ?
N1 C6 1.432(4) . ?
N2 C35 1.414(4) . ?
N2 C34 1.427(4) . ?
B1 C81 1.636(5) . ?
B1 C65 1.637(5) . ?
B1 C57 1.639(5) . ?
B1 C73 1.643(5) . ?
C1 C2 1.402(5) . ?
C1 C6 1.412(4) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.407(4) . ?
C7 C12 1.410(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.547(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15B 1.398(18) . ?
C14 C16A 1.429(9) . ?
C14 C16B 1.57(2) . ?
C14 C15A 1.602(8) . ?
C14 H14 0.9800 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C18 1.543(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.516(6) . ?
C18 C19 1.520(5) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.536(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.531(5) . ?
C22 C24 1.532(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26B 1.507(8) . ?
C25 C26A 1.519(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C28 1.442(8) . ?
C26A C27 1.611(8) . ?
C26A H26A 0.9800 . ?
C26B C28 1.461(9) . ?
C26B C27 1.616(10) . ?
C26B H26B 0.9800 . ?
C29 C30 1.405(5) . ?
C29 C34 1.405(4) . ?
C30 C31 1.381(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.402(5) . ?
C33 H33 0.9300 . ?
C35 C36 1.404(5) . ?
C35 C40 1.407(4) . ?
C36 C37 1.382(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.401(5) . ?
C39 H39 0.9300 . ?
C41A C42A 1.543(11) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A C44A 1.531(12) . ?
C42A C43A 1.946(11) . ?
C42A H42A 0.9800 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C41B C42B 1.520(11) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B C44B 1.554(10) . ?
C42B C43B 1.906(12) . ?
C42B H42B 0.9800 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45 C46 1.532(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C48 1.529(6) . ?
C46 C47 1.540(5) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.536(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.528(5) . ?
C50 C52 1.533(5) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54A 1.523(6) . ?
C53 C54B 1.559(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54A C56A 1.527(8) . ?
C54A C55A 1.530(8) . ?
C54A H54A 0.9800 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C54B C55B 1.50(2) . ?
C54B C56B 1.52(2) . ?
C54B H54B 0.9800 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57 C62 1.405(4) . ?
C57 C58 1.409(4) . ?
C58 C59 1.386(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.389(4) . ?
C59 C63 1.490(4) . ?
C60 C61 1.386(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.394(4) . ?
C61 C64 1.495(4) . ?
C62 H62 0.9300 . ?
C63 F1A 1.293(11) . ?
C63 F2 1.314(4) . ?
C63 F3A 1.321(17) . ?
C63 F1B 1.36(2) . ?
C63 F3B 1.365(12) . ?
C64 F4 1.325(4) . ?
C64 F6 1.326(4) . ?
C64 F5 1.349(5) . ?
C65 C70 1.402(4) . ?
C65 C66 1.402(5) . ?
C66 C67 1.389(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.382(5) . ?
C67 C71 1.501(5) . ?
C68 C69 1.391(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.391(4) . ?
C69 C72 1.501(5) . ?
C70 H70 0.9300 . ?
C71 F9 1.240(6) . ?
C71 F8 1.299(5) . ?
C71 F7 1.421(7) . ?
C72 F10 1.332(4) . ?
C72 F11 1.339(4) . ?
C72 F12 1.349(4) . ?
C73 C78 1.392(5) . ?
C73 C74 1.393(5) . ?
C74 C75 1.393(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.366(7) . ?
C75 C79 1.943(19) . ?
C76 C77 1.384(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.393(5) . ?
C77 C80B 1.459(13) . ?
C77 C80A 1.602(10) . ?
C78 H78 0.9300 . ?
C79 F13 1.357(14) . ?
C79 F14 1.435(16) . ?
C80A F16 1.249(8) . ?
C80A F17A 1.278(12) . ?
C80A F18A 1.350(10) . ?
C80B F17B 1.257(18) . ?
C80B F18B 1.359(18) . ?
C80B F16 1.456(14) . ?
C81 C82 1.392(4) . ?
C81 C86 1.410(4) . ?
C82 C83 1.398(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.379(5) . ?
C83 C87 1.493(4) . ?
C84 C85 1.385(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.388(4) . ?
C85 C88 1.496(5) . ?
C86 H86 0.9300 . ?
C87 F21 1.321(4) . ?
C87 F20 1.322(4) . ?
C87 F19 1.363(5) . ?
C88 F24 1.328(5) . ?
C88 F23 1.328(4) . ?
C88 F22 1.342(4) . ?
