#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003635.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_7003635
loop_
_publ_author_name
'Zhang, Jun-Feng'
'Fu, Wen-Fu'
'Gan, Xin'
'Chen, Jian-Hua'
_publ_section_title
;
 Synthesis, structures and photophysical properties of luminescent
 copper(i) and platinum(ii) complexes with a flexible
 naphthyridine-phosphine ligand
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3093
_journal_page_last               3100
_journal_paper_doi               10.1039/b717777a
_journal_year                    2008
_chemical_formula_sum            'C38 H32 B Cu F4 N5 P'
_chemical_formula_weight         740.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.728(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   49.300(11)
_cell_length_b                   12.055(3)
_cell_length_c                   25.150(5)
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.426
_cell_measurement_theta_min      2.345
_cell_volume                     14070(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1226
_diffrn_reflns_av_sigmaI/netI    0.1583
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36058
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         12389
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                4629
_reflns_number_total             12389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717777a.txt
_cod_data_source_block           060926e
_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_original_cell_volume        14069(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.174309(17) 0.13623(6) 0.55326(3) 0.0466(3) Uani 1 1 d . . .
Cu2 Cu 0.076480(18) 0.87609(6) 0.69870(4) 0.0508(3) Uani 1 1 d . . .
B1 B 0.0321(2) 0.5085(8) 0.3606(5) 0.080(3) Uani 1 1 d DU . .
B2 B 0.2847(2) 0.7518(8) 0.6107(4) 0.078(3) Uani 1 1 d DU . .
F1 F 0.03573(13) 0.4078(4) 0.3858(3) 0.152(2) Uani 1 1 d DU A .
F2 F 0.0113(3) 0.5537(10) 0.3772(6) 0.163(5) Uani 0.589(10) 1 d PDU A 1
F3 F 0.0218(3) 0.4887(9) 0.3047(4) 0.137(5) Uani 0.589(10) 1 d PDU A 1
F4 F 0.0560(2) 0.5664(9) 0.3766(6) 0.121(5) Uani 0.589(10) 1 d PDU A 1
F5 F 0.3019(3) 0.8079(8) 0.6578(4) 0.121(4) Uani 0.642(14) 1 d PDU B 1
F6 F 0.2592(2) 0.7871(12) 0.5919(7) 0.168(5) Uani 0.642(14) 1 d PDU B 1
F7 F 0.2988(3) 0.7576(9) 0.5716(5) 0.108(4) Uani 0.642(14) 1 d PDU B 1
F2' F 0.0486(4) 0.5006(11) 0.3251(7) 0.113(5) Uani 0.411(10) 1 d PDU A 2
F3' F 0.0443(4) 0.5947(12) 0.3951(6) 0.115(5) Uani 0.411(10) 1 d PDU A 2
F4' F 0.0054(2) 0.5399(12) 0.3284(8) 0.112(5) Uani 0.411(10) 1 d PDU A 2
F5' F 0.2617(4) 0.7497(14) 0.5588(7) 0.126(7) Uani 0.358(14) 1 d PDU B 2
F6' F 0.3079(3) 0.7904(18) 0.5995(11) 0.129(7) Uani 0.358(14) 1 d PDU B 2
F7' F 0.2775(6) 0.8170(14) 0.6447(8) 0.146(6) Uani 0.358(14) 1 d PDU B 2
F8 F 0.28770(12) 0.6424(4) 0.6259(2) 0.1231(19) Uani 1 1 d DU B .
P1 P 0.17587(4) -0.04304(14) 0.55467(8) 0.0423(5) Uani 1 1 d . . .
P2 P 0.07353(4) 0.69738(15) 0.69511(8) 0.0508(5) Uani 1 1 d . . .
N1 N 0.17299(13) 0.2548(4) 0.6111(3) 0.0474(16) Uani 1 1 d . . .
N2 N 0.14446(12) 0.2409(5) 0.5015(3) 0.0527(17) Uani 1 1 d . . .
N3 N 0.20619(11) 0.1594(5) 0.5103(2) 0.0458(15) Uani 1 1 d . . .
N4 N 0.21008(12) 0.3376(5) 0.5429(3) 0.0554(17) Uani 1 1 d . . .
N5 N 0.20507(11) -0.0224(5) 0.4806(2) 0.0516(16) Uani 1 1 d . . .
H5 H 0.2019 -0.0663 0.4522 0.062 Uiso 1 1 calc R . .
N6 N 0.07900(12) 0.9952(4) 0.6413(3) 0.0502(16) Uani 1 1 d . . .
N7 N 0.10700(12) 0.9766(5) 0.7518(3) 0.0565(17) Uani 1 1 d . . .
N8 N 0.04354(11) 0.8977(5) 0.7391(2) 0.0546(16) Uani 1 1 d . . .
N9 N 0.04242(12) 1.0798(6) 0.7119(3) 0.0636(18) Uani 1 1 d . . .
N10 N 0.04117(13) 0.7157(6) 0.7634(3) 0.073(2) Uani 1 1 d . . .
H10 H 0.0425 0.6690 0.7900 0.088 Uiso 1 1 calc R . .
C1 C 0.18670(16) 0.2544(6) 0.6674(4) 0.052(2) Uani 1 1 d . . .
C2 C 0.18068(19) 0.3342(7) 0.7023(4) 0.074(3) Uani 1 1 d . . .
H2 H 0.1904 0.3331 0.7411 0.089 Uiso 1 1 calc R . .
C3 C 0.1605(2) 0.4134(7) 0.6789(5) 0.092(3) Uani 1 1 d . . .
H3 H 0.1557 0.4648 0.7019 0.110 Uiso 1 1 calc R . .
C4 C 0.14717(19) 0.4171(7) 0.6216(4) 0.077(3) Uani 1 1 d . . .
H4 H 0.1340 0.4731 0.6051 0.092 Uiso 1 1 calc R . .
C5 C 0.15357(16) 0.3365(6) 0.5885(4) 0.053(2) Uani 1 1 d . . .
C6 C 0.13987(15) 0.3335(6) 0.5268(3) 0.0497(19) Uani 1 1 d . . .
C7 C 0.12276(18) 0.4182(7) 0.4959(4) 0.082(3) Uani 1 1 d . . .
H7 H 0.1200 0.4822 0.5141 0.099 Uiso 1 1 calc R . .
C8 C 0.1100(2) 0.4081(9) 0.4391(5) 0.099(3) Uani 1 1 d . . .
H8 H 0.0982 0.4644 0.4183 0.119 Uiso 1 1 calc R . .
C9 C 0.11455(19) 0.3147(9) 0.4129(4) 0.087(3) Uani 1 1 d . . .
H9 H 0.1060 0.3055 0.3741 0.104 Uiso 1 1 calc R . .
C10 C 0.13212(18) 0.2348(7) 0.4455(4) 0.075(3) Uani 1 1 d . . .
H10A H 0.1357 0.1719 0.4274 0.090 Uiso 1 1 calc R . .
C11 C 0.20798(16) 0.1654(6) 0.6903(3) 0.055(2) Uani 1 1 d . . .
C12 C 0.20955(18) 0.1100(8) 0.7393(3) 0.082(3) Uani 1 1 d . . .
H12 H 0.1969 0.1294 0.7581 0.098 Uiso 1 1 calc R . .
C13 C 0.2290(2) 0.0280(8) 0.7609(4) 0.089(3) Uani 1 1 d . . .
H13 H 0.2297 -0.0070 0.7943 0.107 Uiso 1 1 calc R . .
C14 C 0.2477(2) -0.0038(7) 0.7337(4) 0.085(3) Uani 1 1 d . . .
H14 H 0.2605 -0.0622 0.7473 0.102 Uiso 1 1 calc R . .
C15 C 0.24710(17) 0.0526(7) 0.6858(4) 0.075(2) Uani 1 1 d . . .
H15 H 0.2602 0.0341 0.6680 0.090 Uiso 1 1 calc R . .
C16 C 0.22742(16) 0.1362(6) 0.6636(3) 0.061(2) Uani 1 1 d . . .
H16 H 0.2272 0.1729 0.6309 0.073 Uiso 1 1 calc R . .
C17 C 0.21054(14) 0.2704(7) 0.5015(3) 0.051(2) Uani 1 1 d . . .
C18 C 0.21379(14) 0.4455(7) 0.5378(4) 0.058(2) Uani 1 1 d . . .
C19 C 0.21760(17) 0.4900(7) 0.4898(4) 0.072(3) Uani 1 1 d . . .
H19 H 0.2199 0.5661 0.4872 0.086 Uiso 1 1 calc R . .
C20 C 0.21795(16) 0.4240(8) 0.4472(4) 0.074(3) Uani 1 1 d . . .
H20 H 0.2207 0.4538 0.4153 0.089 Uiso 1 1 calc R . .
C21 C 0.21413(14) 0.3089(7) 0.4512(3) 0.056(2) Uani 1 1 d . . .
C22 C 0.21424(17) 0.2282(8) 0.4111(4) 0.075(3) Uani 1 1 d . . .
H22 H 0.2167 0.2502 0.3776 0.090 Uiso 1 1 calc R . .
C23 C 0.21086(15) 0.1198(7) 0.4199(3) 0.063(2) Uani 1 1 d . . .
H23 H 0.2109 0.0673 0.3929 0.075 Uiso 1 1 calc R . .
C24 C 0.20725(14) 0.0871(6) 0.4717(3) 0.0479(19) Uani 1 1 d . . .
C25 C 0.21366(17) 0.5193(6) 0.5851(3) 0.082(3) Uani 1 1 d . . .
H25A H 0.2109 0.4755 0.6148 0.122 Uiso 1 1 calc R . .
H25B H 0.1983 0.5722 0.5718 0.122 Uiso 1 1 calc R . .
H25C H 0.2317 0.5577 0.5994 0.122 Uiso 1 1 calc R . .
C26 C 0.20775(14) -0.0709(5) 0.5350(3) 0.0498(19) Uani 1 1 d . . .
H26A H 0.2246 -0.0406 0.5637 0.060 Uiso 1 1 calc R . .
H26B H 0.2104 -0.1504 0.5334 0.060 Uiso 1 1 calc R . .
C27 C 0.14787(14) -0.1208(6) 0.5021(3) 0.0489(18) Uani 1 1 d . . .
C28 C 0.12118(17) -0.0729(7) 0.4784(3) 0.072(2) Uani 1 1 d . . .
H28 H 0.1178 -0.0019 0.4893 0.087 Uiso 1 1 calc R . .
C29 C 0.09929(18) -0.1307(9) 0.4382(4) 0.095(3) Uani 1 1 d . . .
H29 H 0.0813 -0.0976 0.4221 0.114 Uiso 1 1 calc R . .
C30 C 0.1038(3) -0.2357(10) 0.4219(4) 0.105(4) Uani 1 1 d . . .
H30 H 0.0890 -0.2744 0.3955 0.125 Uiso 1 1 calc R . .
C31 C 0.1305(3) -0.2828(8) 0.4453(4) 0.096(3) Uani 1 1 d . . .
H31 H 0.1340 -0.3536 0.4343 0.115 Uiso 1 1 calc R . .
C32 C 0.15224(19) -0.2253(6) 0.4850(3) 0.069(2) Uani 1 1 d . . .
H32 H 0.1703 -0.2581 0.5005 0.083 Uiso 1 1 calc R . .
C33 C 0.18097(15) -0.1231(5) 0.6181(3) 0.0508(18) Uani 1 1 d . . .
C34 C 0.16259(19) -0.1035(7) 0.6466(4) 0.099(3) Uani 1 1 d . . .
H34 H 0.1484 -0.0494 0.6338 0.119 Uiso 1 1 calc R . .
C35 C 0.1649(3) -0.1648(10) 0.6953(5) 0.135(5) Uani 1 1 d . . .
H35 H 0.1520 -0.1513 0.7145 0.162 Uiso 1 1 calc R . .
C36 C 0.1852(3) -0.2420(9) 0.7147(5) 0.123(4) Uani 1 1 d . . .
H36 H 0.1862 -0.2838 0.7463 0.147 Uiso 1 1 calc R . .
C37 C 0.2041(2) -0.2585(7) 0.6880(4) 0.097(3) Uani 1 1 d . . .
H37 H 0.2187 -0.3109 0.7018 0.116 Uiso 1 1 calc R . .
C38 C 0.20237(17) -0.1986(6) 0.6402(3) 0.071(2) Uani 1 1 d . . .
H38 H 0.2160 -0.2100 0.6228 0.085 Uiso 1 1 calc R . .
C39 C 0.06492(17) 1.0017(6) 0.5862(4) 0.062(2) Uani 1 1 d . . .
C40 C 0.0707(2) 1.0851(8) 0.5525(4) 0.098(3) Uani 1 1 d . . .
H40 H 0.0602 1.0894 0.5141 0.118 Uiso 1 1 calc R . .
C41 C 0.0919(2) 1.1592(9) 0.5768(5) 0.111(4) Uani 1 1 d . . .
H41 H 0.0967 1.2123 0.5547 0.133 Uiso 1 1 calc R . .
C42 C 0.1064(2) 1.1561(7) 0.6342(5) 0.097(3) Uani 1 1 d . . .
H42 H 0.1206 1.2081 0.6514 0.116 Uiso 1 1 calc R . .
C43 C 0.09926(15) 1.0737(6) 0.6659(4) 0.056(2) Uani 1 1 d . . .
C44 C 0.11292(15) 1.0663(6) 0.7267(4) 0.058(2) Uani 1 1 d . . .
C45 C 0.13117(18) 1.1485(7) 0.7591(5) 0.089(3) Uani 1 1 d . . .
H45 H 0.1357 1.2105 0.7417 0.107 Uiso 1 1 calc R . .
C46 C 0.1422(2) 1.1368(10) 0.8162(5) 0.104(4) Uani 1 1 d . . .
H46 H 0.1539 1.1921 0.8380 0.124 Uiso 1 1 calc R . .
C47 C 0.13629(19) 1.0451(9) 0.8413(4) 0.094(3) Uani 1 1 d . . .
H47 H 0.1441 1.0350 0.8802 0.113 Uiso 1 1 calc R . .
C48 C 0.11834(18) 0.9680(7) 0.8073(4) 0.077(3) Uani 1 1 d . . .
H48 H 0.1138 0.9055 0.8243 0.093 Uiso 1 1 calc R . .
C49 C 0.04202(16) 0.9207(7) 0.5598(3) 0.058(2) Uani 1 1 d . . .
C50 C 0.02275(16) 0.8890(6) 0.5861(3) 0.066(2) Uani 1 1 d . . .
H50 H 0.0244 0.9189 0.6212 0.079 Uiso 1 1 calc R . .
C51 C 0.00106(18) 0.8138(8) 0.5614(4) 0.090(3) Uani 1 1 d . . .
H51 H -0.0119 0.7949 0.5796 0.108 Uiso 1 1 calc R . .
C52 C -0.0016(2) 0.7666(9) 0.5101(5) 0.115(4) Uani 1 1 d . . .
H52 H -0.0163 0.7161 0.4936 0.138 Uiso 1 1 calc R . .
C53 C 0.0176(3) 0.7948(11) 0.4836(5) 0.125(4) Uani 1 1 d . . .
H53 H 0.0165 0.7623 0.4494 0.150 Uiso 1 1 calc R . .
C54 C 0.0382(2) 0.8708(8) 0.5082(4) 0.093(3) Uani 1 1 d . . .
H54 H 0.0507 0.8909 0.4892 0.112 Uiso 1 1 calc R . .
C55 C 0.04057(15) 1.0073(7) 0.7510(4) 0.056(2) Uani 1 1 d . . .
C56 C 0.04047(16) 1.1873(8) 0.7205(5) 0.077(3) Uani 1 1 d . . .
C57 C 0.0363(2) 1.2308(9) 0.7683(5) 0.096(4) Uani 1 1 d . . .
H57 H 0.0347 1.3069 0.7726 0.115 Uiso 1 1 calc R . .
C58 C 0.03454(18) 1.1596(9) 0.8081(4) 0.092(3) Uani 1 1 d . . .
H58 H 0.0324 1.1864 0.8411 0.110 Uiso 1 1 calc R . .
C59 C 0.03591(17) 1.0442(9) 0.8000(4) 0.074(3) Uani 1 1 d . . .
C60 C 0.03437(18) 0.9629(11) 0.8383(4) 0.095(4) Uani 1 1 d . . .
H60 H 0.0322 0.9838 0.8723 0.114 Uiso 1 1 calc R . .
C61 C 0.03600(18) 0.8545(9) 0.8268(4) 0.087(3) Uani 1 1 d . . .
H61 H 0.0342 0.8007 0.8519 0.104 Uiso 1 1 calc R . .
C62 C 0.04046(15) 0.8229(8) 0.7757(4) 0.060(2) Uani 1 1 d . . .
C63 C 0.04262(19) 1.2635(7) 0.6747(4) 0.104(3) Uani 1 1 d . . .
H63A H 0.0454 1.2204 0.6448 0.156 Uiso 1 1 calc R . .
H63B H 0.0587 1.3128 0.6899 0.156 Uiso 1 1 calc R . .
H63C H 0.0252 1.3059 0.6600 0.156 Uiso 1 1 calc R . .
C64 C 0.03996(15) 0.6712(6) 0.7099(3) 0.070(2) Uani 1 1 d . . .
H64A H 0.0239 0.7044 0.6804 0.084 Uiso 1 1 calc R . .
H64B H 0.0366 0.5919 0.7096 0.084 Uiso 1 1 calc R . .
C65 C 0.0683(2) 0.6307(7) 0.6291(4) 0.087(3) Uani 1 1 d U . .
C66 C 0.0830(2) 0.6677(8) 0.5963(4) 0.110(3) Uani 1 1 d U . .
H66 H 0.0960 0.7259 0.6091 0.132 Uiso 1 1 calc R . .
C67 C 0.0793(3) 0.6206(9) 0.5435(5) 0.127(3) Uani 1 1 d U . .
H67 H 0.0899 0.6460 0.5216 0.153 Uiso 1 1 calc R . .
C68 C 0.0610(3) 0.5418(11) 0.5256(5) 0.145(4) Uani 1 1 d U . .
H68 H 0.0582 0.5140 0.4897 0.174 Uiso 1 1 calc R . .
C69 C 0.0454(3) 0.4959(11) 0.5554(6) 0.169(4) Uani 1 1 d U . .
H69 H 0.0331 0.4361 0.5416 0.203 Uiso 1 1 calc R . .
C70 C 0.0490(3) 0.5457(9) 0.6098(5) 0.141(4) Uani 1 1 d U . .
H70 H 0.0383 0.5201 0.6315 0.169 Uiso 1 1 calc R . .
C71 C 0.09943(16) 0.6109(6) 0.7459(3) 0.0531(19) Uani 1 1 d . . .
C72 C 0.12653(18) 0.6493(7) 0.7714(3) 0.075(3) Uani 1 1 d . . .
H72 H 0.1310 0.7211 0.7637 0.090 Uiso 1 1 calc R . .
C73 C 0.14770(19) 0.5845(9) 0.8086(4) 0.097(3) Uani 1 1 d . . .
H73 H 0.1664 0.6121 0.8237 0.117 Uiso 1 1 calc R . .
C74 C 0.1419(3) 0.4829(10) 0.8232(4) 0.100(3) Uani 1 1 d . . .
H74 H 0.1562 0.4397 0.8481 0.120 Uiso 1 1 calc R . .
C75 C 0.1145(3) 0.4447(8) 0.8006(5) 0.107(4) Uani 1 1 d . . .
H75 H 0.1099 0.3752 0.8110 0.129 Uiso 1 1 calc R . .
C76 C 0.0935(2) 0.5077(7) 0.7623(4) 0.094(3) Uani 1 1 d . . .
H76 H 0.0749 0.4796 0.7472 0.113 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'
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'
B B 0.0013 0.0007 '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'
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
N2 Cu1 N1 80.4(3) . . ?
N2 Cu1 P1 130.01(18) . . ?
N1 Cu1 P1 133.85(17) . . ?
N2 Cu1 N3 95.1(2) . . ?
N1 Cu1 N3 117.2(2) . . ?
P1 Cu1 N3 96.15(16) . . ?
N7 Cu2 N6 80.8(3) . . ?
N7 Cu2 P2 130.13(19) . . ?
N6 Cu2 P2 133.00(18) . . ?
N7 Cu2 N8 97.1(2) . . ?
N6 Cu2 N8 117.8(2) . . ?
P2 Cu2 N8 95.03(18) . . ?
F4 B1 F3 113.6(11) . . ?
F4 B1 F2 112.9(10) . . ?
F3 B1 F2 109.7(10) . . ?
F4 B1 F4' 129.1(11) . . ?
F3 B1 F4' 58.3(8) . . ?
F2 B1 F4' 51.7(8) . . ?
F4 B1 F1 111.8(9) . . ?
F3 B1 F1 105.9(9) . . ?
F2 B1 F1 102.1(9) . . ?
F4' B1 F1 118.7(10) . . ?
F4 B1 F3' 40.4(8) . . ?
F3 B1 F3' 137.3(12) . . ?
F2 B1 F3' 73.1(9) . . ?
F4' B1 F3' 107.5(11) . . ?
F1 B1 F3' 115.2(11) . . ?
F4 B1 F2' 65.1(9) . . ?
F3 B1 F2' 54.3(8) . . ?
F2 B1 F2' 153.3(11) . . ?
F4' B1 F2' 107.2(11) . . ?
F1 B1 F2' 103.0(8) . . ?
F3' B1 F2' 103.7(11) . . ?
F6 B2 F7' 65.3(9) . . ?
F6 B2 F6' 127.9(14) . . ?
F7' B2 F6' 111.6(13) . . ?
F6 B2 F8 115.5(11) . . ?
F7' B2 F8 115.3(11) . . ?
F6' B2 F8 111.9(11) . . ?
F6 B2 F5 113.8(10) . . ?
F7' B2 F5 50.3(10) . . ?
F6' B2 F5 72.1(12) . . ?
F8 B2 F5 104.8(8) . . ?
F6 B2 F7 113.1(10) . . ?
F7' B2 F7 138.9(13) . . ?
F6' B2 F7 34.0(9) . . ?
F8 B2 F7 102.4(8) . . ?
F5 B2 F7 106.1(9) . . ?
F6 B2 F5' 43.1(8) . . ?
F7' B2 F5' 108.0(12) . . ?
F6' B2 F5' 106.6(12) . . ?
F8 B2 F5' 102.6(10) . . ?
F5 B2 F5' 150.7(11) . . ?
F7 B2 F5' 77.4(11) . . ?
C33 P1 C27 102.2(3) . . ?
C33 P1 C26 105.3(3) . . ?
C27 P1 C26 102.7(3) . . ?
C33 P1 Cu1 122.8(2) . . ?
C27 P1 Cu1 119.3(2) . . ?
C26 P1 Cu1 102.0(2) . . ?
C65 P2 C71 104.2(4) . . ?
C65 P2 C64 104.7(4) . . ?
C71 P2 C64 103.1(3) . . ?
C65 P2 Cu2 118.4(3) . . ?
C71 P2 Cu2 121.7(2) . . ?
C64 P2 Cu2 102.4(3) . . ?
C1 N1 C5 118.3(7) . . ?
C1 N1 Cu1 128.1(5) . . ?
C5 N1 Cu1 113.3(5) . . ?
C10 N2 C6 117.3(7) . . ?
C10 N2 Cu1 127.8(5) . . ?
C6 N2 Cu1 114.4(5) . . ?
C24 N3 C17 118.3(6) . . ?
C24 N3 Cu1 119.3(4) . . ?
C17 N3 Cu1 112.0(4) . . ?
C17 N4 C18 119.0(7) . . ?
C24 N5 C26 124.3(6) . . ?
C24 N5 H5 117.9 . . ?
C26 N5 H5 117.9 . . ?
C39 N6 C43 118.6(7) . . ?
C39 N6 Cu2 129.5(5) . . ?
C43 N6 Cu2 111.8(5) . . ?
C48 N7 C44 118.8(7) . . ?
C48 N7 Cu2 126.9(6) . . ?
C44 N7 Cu2 113.8(5) . . ?
C62 N8 C55 117.0(7) . . ?
C62 N8 Cu2 120.8(5) . . ?
C55 N8 Cu2 111.4(5) . . ?
C56 N9 C55 119.4(8) . . ?
C62 N10 C64 125.9(7) . . ?
C62 N10 H10 117.1 . . ?
C64 N10 H10 117.1 . . ?
N1 C1 C2 121.3(8) . . ?
N1 C1 C11 116.8(7) . . ?
C2 C1 C11 121.9(8) . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.0(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.1(8) . . ?
N1 C5 C6 115.6(7) . . ?
C4 C5 C6 122.4(8) . . ?
N2 C6 C7 121.0(8) . . ?
N2 C6 C5 115.5(7) . . ?
C7 C6 C5 123.4(8) . . ?
C8 C7 C6 120.2(9) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.3(9) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 117.8(9) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 124.4(8) . . ?
N2 C10 H10A 117.8 . . ?
C9 C10 H10A 117.8 . . ?
C12 C11 C16 118.0(8) . . ?
C12 C11 C1 121.2(8) . . ?
C16 C11 C1 120.8(7) . . ?
C13 C12 C11 121.9(9) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.5(8) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 121.4(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 119.7(7) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
N4 C17 N3 114.9(7) . . ?
N4 C17 C21 122.9(7) . . ?
N3 C17 C21 122.2(8) . . ?
N4 C18 C19 121.7(8) . . ?
N4 C18 C25 118.2(8) . . ?
C19 C18 C25 120.2(8) . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.4(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 126.8(8) . . ?
C22 C21 C17 116.6(8) . . ?
C20 C21 C17 116.6(8) . . ?
C23 C22 C21 121.7(8) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 118.6(8) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N3 C24 N5 120.0(7) . . ?
N3 C24 C23 122.5(7) . . ?
N5 C24 C23 117.6(7) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 P1 111.6(4) . . ?
N5 C26 H26A 109.3 . . ?
P1 C26 H26A 109.3 . . ?
N5 C26 H26B 109.3 . . ?
P1 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 118.7(7) . . ?
C32 C27 P1 122.8(6) . . ?
C28 C27 P1 118.6(6) . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.9(9) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.0(9) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.0(9) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 121.6(8) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C38 117.8(7) . . ?
C34 C33 P1 117.1(6) . . ?
C38 C33 P1 125.1(6) . . ?
C33 C34 C35 120.0(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.2(10) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 121.2(8) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
N6 C39 C40 122.0(8) . . ?
N6 C39 C49 119.0(7) . . ?
C40 C39 C49 119.0(9) . . ?
C41 C40 C39 118.9(9) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.3(9) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 118.5(9) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
N6 C43 C42 121.5(8) . . ?
N6 C43 C44 116.4(7) . . ?
C42 C43 C44 122.1(8) . . ?
N7 C44 C45 120.0(8) . . ?
N7 C44 C43 116.8(7) . . ?
C45 C44 C43 123.2(8) . . ?
C46 C45 C44 119.4(9) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 120.4(10) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 117.3(10) . . ?
C46 C47 H47 121.3 . . ?
C48 C47 H47 121.3 . . ?
N7 C48 C47 124.2(9) . . ?
N7 C48 H48 117.9 . . ?
C47 C48 H48 117.9 . . ?
C50 C49 C54 115.5(8) . . ?
C50 C49 C39 120.9(8) . . ?
C54 C49 C39 123.6(9) . . ?
C51 C50 C49 121.3(8) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 120.5(10) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 119.4(10) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 118.6(11) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C49 124.6(10) . . ?
C53 C54 H54 117.7 . . ?
C49 C54 H54 117.7 . . ?
N9 C55 N8 115.2(7) . . ?
N9 C55 C59 120.7(9) . . ?
N8 C55 C59 124.1(9) . . ?
N9 C56 C57 123.5(10) . . ?
N9 C56 C63 116.4(9) . . ?
C57 C56 C63 120.1(10) . . ?
C58 C57 C56 117.9(10) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C57 C58 C59 120.3(10) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C55 116.7(10) . . ?
C60 C59 C58 125.2(11) . . ?
C55 C59 C58 118.1(10) . . ?
C61 C60 C59 120.8(10) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 119.5(9) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
N10 C62 N8 118.5(8) . . ?
N10 C62 C61 119.5(9) . . ?
N8 C62 C61 121.9(8) . . ?
C56 C63 H63A 109.5 . . ?
C56 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C56 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 P2 111.8(5) . . ?
N10 C64 H64A 109.3 . . ?
P2 C64 H64A 109.3 . . ?
N10 C64 H64B 109.3 . . ?
P2 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C70 119.0(10) . . ?
C66 C65 P2 118.8(8) . . ?
C70 C65 P2 122.1(9) . . ?
C65 C66 C67 121.5(11) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C66 119.0(14) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C67 C68 C69 124.8(15) . . ?
C67 C68 H68 117.6 . . ?
C69 C68 H68 117.6 . . ?
C68 C69 C70 116.1(13) . . ?
C68 C69 H69 122.0 . . ?
C70 C69 H69 122.0 . . ?
C65 C70 C69 119.6(12) . . ?
C65 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C72 C71 C76 116.3(7) . . ?
C72 C71 P2 119.2(6) . . ?
C76 C71 P2 124.5(6) . . ?
C71 C72 C73 121.7(8) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C74 C73 C72 121.3(9) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 118.2(10) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C74 C75 C76 120.8(9) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C71 C76 C75 121.6(9) . . ?
C71 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
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 N2 2.040(6) . ?
Cu1 N1 2.055(6) . ?
Cu1 P1 2.1623(19) . ?
Cu1 N3 2.205(5) . ?
Cu2 N7 2.039(6) . ?
Cu2 N6 2.070(6) . ?
Cu2 P2 2.159(2) . ?
Cu2 N8 2.202(6) . ?
B1 F4 1.310(11) . ?
B1 F3 1.345(11) . ?
B1 F2 1.348(11) . ?
B1 F4' 1.348(12) . ?
B1 F1 1.353(9) . ?
B1 F3' 1.357(13) . ?
B1 F2' 1.397(12) . ?
B2 F6 1.258(11) . ?
B2 F7' 1.296(12) . ?
B2 F6' 1.348(14) . ?
B2 F8 1.367(9) . ?
B2 F5 1.378(11) . ?
B2 F7 1.382(11) . ?
B2 F5' 1.411(13) . ?
P1 C33 1.809(7) . ?
P1 C27 1.817(7) . ?
P1 C26 1.831(7) . ?
P2 C65 1.784(9) . ?
P2 C71 1.802(7) . ?
P2 C64 1.842(8) . ?
N1 C1 1.349(8) . ?
N1 C5 1.358(8) . ?
N2 C10 1.335(8) . ?
N2 C6 1.341(8) . ?
N3 C24 1.318(8) . ?
N3 C17 1.385(8) . ?
N4 C17 1.324(8) . ?
N4 C18 1.326(8) . ?
N5 C24 1.349(8) . ?
N5 C26 1.451(8) . ?
N5 H5 0.8600 . ?
N6 C39 1.326(9) . ?
N6 C43 1.364(8) . ?
N7 C48 1.321(9) . ?
N7 C44 1.333(8) . ?
N8 C62 1.334(9) . ?
N8 C55 1.374(9) . ?
N9 C56 1.323(10) . ?
N9 C55 1.343(9) . ?
N10 C62 1.331(9) . ?
N10 C64 1.430(9) . ?
N10 H10 0.8600 . ?
C1 C2 1.400(9) . ?
C1 C11 1.474(9) . ?
C2 C3 1.362(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(9) . ?
C6 C7 1.384(9) . ?
C7 C8 1.360(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(10) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(10) . ?
C11 C16 1.388(9) . ?
C12 C13 1.356(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.414(9) . ?
C18 C19 1.392(10) . ?
C18 C25 1.488(10) . ?
C19 C20 1.338(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.408(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(10) . ?
C22 C23 1.345(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.429(9) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.371(9) . ?
C27 C28 1.375(9) . ?
C28 C29 1.391(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.351(10) . ?
C33 C38 1.362(9) . ?
C34 C35 1.404(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.333(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.337(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.406(10) . ?
C39 C49 1.471(10) . ?
C40 C41 1.352(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.450(10) . ?
C44 C45 1.399(10) . ?
C45 C46 1.360(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.354(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.383(10) . ?
C49 C54 1.383(10) . ?
C50 C51 1.379(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.375(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.372(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.353(13) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C59 1.399(10) . ?
C56 C57 1.390(12) . ?
C56 C63 1.506(11) . ?
C57 C58 1.342(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.410(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.395(12) . ?
C60 C61 1.347(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.427(11) . ?
C61 H61 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.345(12) . ?
C65 C70 1.369(12) . ?
C66 C67 1.399(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.281(14) . ?
C67 H67 0.9300 . ?
C68 C69 1.360(16) . ?
C68 H68 0.9300 . ?
C69 C70 1.449(15) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.354(9) . ?
C71 C76 1.372(9) . ?
C72 C73 1.384(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.336(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.355(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.379(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
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
_geom_torsion_publ_flag
N2 Cu1 P1 C33 -128.5(4) . . . . ?
N1 Cu1 P1 C33 -8.2(4) . . . . ?
N3 Cu1 P1 C33 129.5(3) . . . . ?
N2 Cu1 P1 C27 2.2(4) . . . . ?
N1 Cu1 P1 C27 122.4(3) . . . . ?
N3 Cu1 P1 C27 -99.8(3) . . . . ?
N2 Cu1 P1 C26 114.2(3) . . . . ?
N1 Cu1 P1 C26 -125.5(3) . . . . ?
N3 Cu1 P1 C26 12.3(3) . . . . ?
N7 Cu2 P2 C65 -128.0(5) . . . . ?
N6 Cu2 P2 C65 -8.0(5) . . . . ?
N8 Cu2 P2 C65 128.3(4) . . . . ?
N7 Cu2 P2 C71 3.4(4) . . . . ?
N6 Cu2 P2 C71 123.4(4) . . . . ?
N8 Cu2 P2 C71 -100.3(3) . . . . ?
N7 Cu2 P2 C64 117.5(4) . . . . ?
N6 Cu2 P2 C64 -122.4(3) . . . . ?
N8 Cu2 P2 C64 13.9(3) . . . . ?
N2 Cu1 N1 C1 175.3(6) . . . . ?
P1 Cu1 N1 C1 37.5(6) . . . . ?
N3 Cu1 N1 C1 -93.8(6) . . . . ?
N2 Cu1 N1 C5 2.1(4) . . . . ?
P1 Cu1 N1 C5 -135.8(4) . . . . ?
N3 Cu1 N1 C5 92.9(5) . . . . ?
N1 Cu1 N2 C10 174.6(7) . . . . ?
P1 Cu1 N2 C10 -44.5(7) . . . . ?
N3 Cu1 N2 C10 57.9(7) . . . . ?
N1 Cu1 N2 C6 3.8(5) . . . . ?
P1 Cu1 N2 C6 144.6(4) . . . . ?
N3 Cu1 N2 C6 -112.9(5) . . . . ?
N2 Cu1 N3 C24 -96.3(5) . . . . ?
N1 Cu1 N3 C24 -178.1(5) . . . . ?
P1 Cu1 N3 C24 34.9(5) . . . . ?
N2 Cu1 N3 C17 48.1(5) . . . . ?
N1 Cu1 N3 C17 -33.6(5) . . . . ?
P1 Cu1 N3 C17 179.4(4) . . . . ?
N7 Cu2 N6 C39 179.3(7) . . . . ?
P2 Cu2 N6 C39 41.4(7) . . . . ?
N8 Cu2 N6 C39 -87.5(7) . . . . ?
N7 Cu2 N6 C43 2.1(5) . . . . ?
P2 Cu2 N6 C43 -135.8(4) . . . . ?
N8 Cu2 N6 C43 95.3(5) . . . . ?
N6 Cu2 N7 C48 173.7(7) . . . . ?
P2 Cu2 N7 C48 -46.2(8) . . . . ?
N8 Cu2 N7 C48 56.5(7) . . . . ?
N6 Cu2 N7 C44 2.1(5) . . . . ?
P2 Cu2 N7 C44 142.2(4) . . . . ?
N8 Cu2 N7 C44 -115.1(5) . . . . ?
N7 Cu2 N8 C62 -97.9(6) . . . . ?
N6 Cu2 N8 C62 178.8(6) . . . . ?
P2 Cu2 N8 C62 33.6(6) . . . . ?
N7 Cu2 N8 C55 45.3(5) . . . . ?
N6 Cu2 N8 C55 -38.0(6) . . . . ?
P2 Cu2 N8 C55 176.8(5) . . . . ?
C5 N1 C1 C2 1.6(10) . . . . ?
Cu1 N1 C1 C2 -171.4(5) . . . . ?
C5 N1 C1 C11 -179.1(6) . . . . ?
Cu1 N1 C1 C11 8.0(9) . . . . ?
N1 C1 C2 C3 0.4(12) . . . . ?
C11 C1 C2 C3 -178.9(7) . . . . ?
C1 C2 C3 C4 -2.8(13) . . . . ?
C2 C3 C4 C5 3.1(13) . . . . ?
C1 N1 C5 C4 -1.2(10) . . . . ?
Cu1 N1 C5 C4 172.7(6) . . . . ?
C1 N1 C5 C6 178.8(6) . . . . ?
Cu1 N1 C5 C6 -7.3(7) . . . . ?
C3 C4 C5 N1 -1.1(12) . . . . ?
C3 C4 C5 C6 178.9(7) . . . . ?
C10 N2 C6 C7 0.7(11) . . . . ?
Cu1 N2 C6 C7 172.5(5) . . . . ?
C10 N2 C6 C5 179.4(6) . . . . ?
Cu1 N2 C6 C5 -8.8(8) . . . . ?
N1 C5 C6 N2 10.8(9) . . . . ?
C4 C5 C6 N2 -169.2(7) . . . . ?
N1 C5 C6 C7 -170.5(7) . . . . ?
C4 C5 C6 C7 9.4(11) . . . . ?
N2 C6 C7 C8 0.8(12) . . . . ?
C5 C6 C7 C8 -177.8(8) . . . . ?
C6 C7 C8 C9 -1.0(14) . . . . ?
C7 C8 C9 C10 -0.3(15) . . . . ?
C6 N2 C10 C9 -2.1(12) . . . . ?
Cu1 N2 C10 C9 -172.7(6) . . . . ?
C8 C9 C10 N2 1.9(14) . . . . ?
N1 C1 C11 C12 -137.6(7) . . . . ?
C2 C1 C11 C12 41.8(10) . . . . ?
N1 C1 C11 C16 43.6(9) . . . . ?
C2 C1 C11 C16 -137.0(8) . . . . ?
C16 C11 C12 C13 -1.1(12) . . . . ?
C1 C11 C12 C13 -180.0(8) . . . . ?
C11 C12 C13 C14 -0.9(14) . . . . ?
C12 C13 C14 C15 2.9(14) . . . . ?
C13 C14 C15 C16 -2.8(13) . . . . ?
C14 C15 C16 C11 0.8(12) . . . . ?
C12 C11 C16 C15 1.2(11) . . . . ?
C1 C11 C16 C15 -179.9(6) . . . . ?
C18 N4 C17 N3 -179.4(6) . . . . ?
C18 N4 C17 C21 -1.6(11) . . . . ?
C24 N3 C17 N4 -177.9(6) . . . . ?
Cu1 N3 C17 N4 37.3(7) . . . . ?
C24 N3 C17 C21 4.3(10) . . . . ?
Cu1 N3 C17 C21 -140.5(6) . . . . ?
C17 N4 C18 C19 1.2(11) . . . . ?
C17 N4 C18 C25 -179.0(7) . . . . ?
N4 C18 C19 C20 -0.8(12) . . . . ?
C25 C18 C19 C20 179.5(7) . . . . ?
C18 C19 C20 C21 0.7(13) . . . . ?
C19 C20 C21 C22 -179.2(8) . . . . ?
C19 C20 C21 C17 -0.9(11) . . . . ?
N4 C17 C21 C22 179.9(7) . . . . ?
N3 C17 C21 C22 -2.5(10) . . . . ?
N4 C17 C21 C20 1.4(11) . . . . ?
N3 C17 C21 C20 179.1(6) . . . . ?
C20 C21 C22 C23 178.8(7) . . . . ?
C17 C21 C22 C23 0.6(12) . . . . ?
C21 C22 C23 C24 -0.4(12) . . . . ?
C17 N3 C24 N5 175.5(6) . . . . ?
Cu1 N3 C24 N5 -42.3(8) . . . . ?
C17 N3 C24 C23 -4.1(10) . . . . ?
Cu1 N3 C24 C23 138.1(6) . . . . ?
C26 N5 C24 N3 -13.9(10) . . . . ?
C26 N5 C24 C23 165.7(6) . . . . ?
C22 C23 C24 N3 2.2(11) . . . . ?
C22 C23 C24 N5 -177.3(7) . . . . ?
C24 N5 C26 P1 73.5(7) . . . . ?
C33 P1 C26 N5 173.1(4) . . . . ?
C27 P1 C26 N5 66.4(5) . . . . ?
Cu1 P1 C26 N5 -57.7(5) . . . . ?
C33 P1 C27 C32 -67.2(7) . . . . ?
C26 P1 C27 C32 41.8(7) . . . . ?
Cu1 P1 C27 C32 153.5(5) . . . . ?
C33 P1 C27 C28 112.8(6) . . . . ?
C26 P1 C27 C28 -138.2(6) . . . . ?
Cu1 P1 C27 C28 -26.5(7) . . . . ?
C32 C27 C28 C29 0.3(12) . . . . ?
P1 C27 C28 C29 -179.7(6) . . . . ?
C27 C28 C29 C30 0.5(14) . . . . ?
C28 C29 C30 C31 -1.0(16) . . . . ?
C29 C30 C31 C32 0.8(16) . . . . ?
C28 C27 C32 C31 -0.5(12) . . . . ?
P1 C27 C32 C31 179.5(7) . . . . ?
C30 C31 C32 C27 0.0(14) . . . . ?
C27 P1 C33 C34 -83.3(7) . . . . ?
C26 P1 C33 C34 169.7(7) . . . . ?
Cu1 P1 C33 C34 54.1(7) . . . . ?
C27 P1 C33 C38 98.9(7) . . . . ?
C26 P1 C33 C38 -8.1(7) . . . . ?
Cu1 P1 C33 C38 -123.7(6) . . . . ?
C38 C33 C34 C35 -3.7(14) . . . . ?
P1 C33 C34 C35 178.3(8) . . . . ?
C33 C34 C35 C36 0.7(18) . . . . ?
C34 C35 C36 C37 2.1(19) . . . . ?
C35 C36 C37 C38 -1.6(18) . . . . ?
C34 C33 C38 C37 4.2(12) . . . . ?
P1 C33 C38 C37 -178.1(7) . . . . ?
C36 C37 C38 C33 -1.6(15) . . . . ?
C43 N6 C39 C40 1.6(11) . . . . ?
Cu2 N6 C39 C40 -175.5(6) . . . . ?
C43 N6 C39 C49 -176.9(6) . . . . ?
Cu2 N6 C39 C49 6.0(10) . . . . ?
N6 C39 C40 C41 1.8(14) . . . . ?
C49 C39 C40 C41 -179.7(9) . . . . ?
C39 C40 C41 C42 -3.5(16) . . . . ?
C40 C41 C42 C43 1.8(16) . . . . ?
C39 N6 C43 C42 -3.4(11) . . . . ?
Cu2 N6 C43 C42 174.2(6) . . . . ?
C39 N6 C43 C44 176.8(6) . . . . ?
Cu2 N6 C43 C44 -5.7(8) . . . . ?
C41 C42 C43 N6 1.7(13) . . . . ?
C41 C42 C43 C44 -178.4(8) . . . . ?
C48 N7 C44 C45 0.9(11) . . . . ?
Cu2 N7 C44 C45 173.3(6) . . . . ?
C48 N7 C44 C43 -178.1(7) . . . . ?
Cu2 N7 C44 C43 -5.7(8) . . . . ?
N6 C43 C44 N7 7.8(10) . . . . ?
C42 C43 C44 N7 -172.1(7) . . . . ?
N6 C43 C44 C45 -171.2(7) . . . . ?
C42 C43 C44 C45 8.9(12) . . . . ?
N7 C44 C45 C46 -1.4(13) . . . . ?
C43 C44 C45 C46 177.5(8) . . . . ?
C44 C45 C46 C47 1.9(15) . . . . ?
C45 C46 C47 C48 -1.8(15) . . . . ?
C44 N7 C48 C47 -0.9(13) . . . . ?
Cu2 N7 C48 C47 -172.1(6) . . . . ?
C46 C47 C48 N7 1.3(14) . . . . ?
N6 C39 C49 C50 41.4(10) . . . . ?
C40 C39 C49 C50 -137.2(8) . . . . ?
N6 C39 C49 C54 -138.2(8) . . . . ?
C40 C39 C49 C54 43.2(12) . . . . ?
C54 C49 C50 C51 -1.0(11) . . . . ?
C39 C49 C50 C51 179.4(7) . . . . ?
C49 C50 C51 C52 1.3(13) . . . . ?
C50 C51 C52 C53 0.1(16) . . . . ?
C51 C52 C53 C54 -1.7(18) . . . . ?
C52 C53 C54 C49 2.1(18) . . . . ?
C50 C49 C54 C53 -0.7(13) . . . . ?
C39 C49 C54 C53 178.9(9) . . . . ?
C56 N9 C55 N8 -178.5(6) . . . . ?
C56 N9 C55 C59 1.6(11) . . . . ?
C62 N8 C55 N9 -176.9(6) . . . . ?
Cu2 N8 C55 N9 38.4(7) . . . . ?
C62 N8 C55 C59 3.1(10) . . . . ?
Cu2 N8 C55 C59 -141.6(6) . . . . ?
C55 N9 C56 C57 -0.7(12) . . . . ?
C55 N9 C56 C63 -179.8(7) . . . . ?
N9 C56 C57 C58 1.1(14) . . . . ?
C63 C56 C57 C58 -179.9(9) . . . . ?
C56 C57 C58 C59 -2.4(15) . . . . ?
N9 C55 C59 C60 -179.8(7) . . . . ?
N8 C55 C59 C60 0.2(12) . . . . ?
N9 C55 C59 C58 -2.8(11) . . . . ?
N8 C55 C59 C58 177.2(7) . . . . ?
C57 C58 C59 C60 180.0(9) . . . . ?
C57 C58 C59 C55 3.2(13) . . . . ?
C55 C59 C60 C61 -3.0(13) . . . . ?
C58 C59 C60 C61 -179.7(8) . . . . ?
C59 C60 C61 C62 2.4(14) . . . . ?
C64 N10 C62 N8 -11.6(11) . . . . ?
C64 N10 C62 C61 167.4(7) . . . . ?
C55 N8 C62 N10 175.3(6) . . . . ?
Cu2 N8 C62 N10 -43.5(9) . . . . ?
C55 N8 C62 C61 -3.7(11) . . . . ?
Cu2 N8 C62 C61 137.5(6) . . . . ?
C60 C61 C62 N10 -177.9(8) . . . . ?
C60 C61 C62 N8 1.1(13) . . . . ?
C62 N10 C64 P2 71.3(9) . . . . ?
C65 P2 C64 N10 177.4(6) . . . . ?
C71 P2 C64 N10 68.7(6) . . . . ?
Cu2 P2 C64 N10 -58.5(6) . . . . ?
C71 P2 C65 C66 -97.3(8) . . . . ?
C64 P2 C65 C66 154.7(8) . . . . ?
Cu2 P2 C65 C66 41.6(9) . . . . ?
C71 P2 C65 C70 85.0(9) . . . . ?
C64 P2 C65 C70 -23.0(9) . . . . ?
Cu2 P2 C65 C70 -136.2(8) . . . . ?
C70 C65 C66 C67 -0.6(16) . . . . ?
P2 C65 C66 C67 -178.4(7) . . . . ?
C65 C66 C67 C68 1.3(17) . . . . ?
C66 C67 C68 C69 -3(2) . . . . ?
C67 C68 C69 C70 4(2) . . . . ?
C66 C65 C70 C69 1.4(16) . . . . ?
P2 C65 C70 C69 179.1(8) . . . . ?
C68 C69 C70 C65 -2.7(19) . . . . ?
C65 P2 C71 C72 109.7(7) . . . . ?
C64 P2 C71 C72 -141.2(7) . . . . ?
Cu2 P2 C71 C72 -27.4(7) . . . . ?
C65 P2 C71 C76 -72.0(8) . . . . ?
C64 P2 C71 C76 37.1(8) . . . . ?
Cu2 P2 C71 C76 150.9(6) . . . . ?
C76 C71 C72 C73 4.9(12) . . . . ?
P2 C71 C72 C73 -176.7(7) . . . . ?
C71 C72 C73 C74 -3.5(15) . . . . ?
C72 C73 C74 C75 0.0(17) . . . . ?
C73 C74 C75 C76 1.9(18) . . . . ?
C72 C71 C76 C75 -3.1(13) . . . . ?
P2 C71 C76 C75 178.6(7) . . . . ?
C74 C75 C76 C71 -0.3(17) . . . . ?
