#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515583.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_1515583
loop_
_publ_author_name
'Chen, Yong'
'Li, Jun-Li'
'Tong, Glenna So Ming'
'Lu, Wei'
'Fu, Wen-Fu'
'Lai, Siu-Wai'
'Che, Chi-Ming'
_publ_section_title
;
 Nanostructures of tetranuclear copper(i) complexes with short
 Cu(i)⋯Cu(i) contacts: crystallization-induced emission enhancement
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1509
_journal_paper_doi               10.1039/c0sc00597e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C91 H130 B2 Cl2 Cu4 F8 N10 P4'
_chemical_formula_weight         1986.61
_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                 106.726(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.568(7)
_cell_length_b                   15.989(4)
_cell_length_c                   25.240(6)
_cell_measurement_reflns_used    769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.33
_cell_measurement_theta_min      2.55
_cell_volume                     10655(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      293(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  0.1014
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.529454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9375
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1635P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2879
_reflns_number_gt                4415
_reflns_number_total             9375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00597e.txt
_cod_data_source_block           040727e_Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515583
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 0.248010(7) 0.834842(12) 0.469609(8) 0.04479(6) Uani 1 1 d . . .
Cu2 Cu 0.179101(8) 0.950883(13) 0.458265(8) 0.04958(7) Uani 1 1 d . . .
P1 P 0.293275(17) 0.89886(3) 0.422693(19) 0.05067(15) Uani 1 1 d . . .
P2 P 0.194338(18) 1.00411(3) 0.383332(19) 0.05230(16) Uani 1 1 d . . .
N1 N 0.19217(5) 0.75153(8) 0.44498(5) 0.0471(5) Uani 1 1 d . . .
N2 N 0.13107(5) 0.84937(8) 0.44562(5) 0.0481(5) Uani 1 1 d . . .
N3 N 0.07451(5) 0.95535(10) 0.44069(7) 0.0671(6) Uani 1 1 d . . .
N4 N 0.24139(5) 0.63446(8) 0.44845(5) 0.0432(4) Uani 1 1 d . . .
N5 N 0.29579(5) 0.52118(8) 0.45975(5) 0.0495(5) Uani 1 1 d . . .
C1 C 0.14249(6) 0.77072(10) 0.43768(6) 0.0474(6) Uani 1 1 d . A .
C2 C 0.10314(7) 0.70843(12) 0.42358(8) 0.0641(7) Uani 1 1 d . . .
H2 H 0.1109 0.6535 0.4169 0.077 Uiso 1 1 calc R A .
C3 C 0.05508(7) 0.72990(13) 0.42003(9) 0.0778(8) Uani 1 1 d . A .
H3 H 0.0301 0.6889 0.4136 0.093 Uiso 1 1 calc R . .
C4 C 0.04263(7) 0.81250(13) 0.42595(8) 0.0677(7) Uani 1 1 d . . .
C5 C 0.08226(6) 0.87203(12) 0.43844(7) 0.0574(6) Uani 1 1 d . A .
C6 C 0.02687(8) 0.98243(16) 0.43172(10) 0.0932(9) Uani 1 1 d . A .
C7 C -0.01335(8) 0.92724(16) 0.42435(10) 0.1022(10) Uani 1 1 d . . .
H7 H -0.0452 0.9488 0.4223 0.123 Uiso 1 1 calc R A .
C8 C -0.00846(7) 0.84382(16) 0.42003(9) 0.0908(9) Uani 1 1 d . A .
C9 C 0.01710(9) 1.07609(14) 0.43074(11) 0.1153(11) Uani 1 1 d . . .
H9A H 0.0465 1.1040 0.4538 0.173 Uiso 1 1 calc R A .
H9B H -0.0114 1.0870 0.4443 0.173 Uiso 1 1 calc R . .
H9C H 0.0101 1.0964 0.3935 0.173 Uiso 1 1 calc R . .
C10 C -0.05128(9) 0.78654(19) 0.40853(13) 0.1388(14) Uani 1 1 d . . .
H10A H -0.0507 0.7563 0.4416 0.208 Uiso 1 1 calc R A .
H10B H -0.0491 0.7478 0.3802 0.208 Uiso 1 1 calc R . .
H10C H -0.0823 0.8177 0.3962 0.208 Uiso 1 1 calc R . .
C11 C 0.20417(6) 0.68185(10) 0.41880(7) 0.0503(6) Uani 1 1 d . . .
C12 C 0.18046(8) 0.66278(12) 0.36111(7) 0.0684(8) Uani 1 1 d . . .
H12 H 0.1535 0.6949 0.3404 0.082 Uiso 1 1 calc R . .
C13 C 0.19788(8) 0.59788(11) 0.33763(7) 0.0702(8) Uani 1 1 d . . .
H13 H 0.1832 0.5862 0.3003 0.084 Uiso 1 1 calc R . .
C14 C 0.23699(7) 0.54873(10) 0.36797(6) 0.0496(6) Uani 1 1 d . . .
C15 C 0.25808(6) 0.56856(10) 0.42415(7) 0.0500(6) Uani 1 1 d . . .
C16 C 0.31348(7) 0.45692(11) 0.43727(7) 0.0566(6) Uani 1 1 d . . .
C17 C 0.29523(8) 0.43828(11) 0.38041(8) 0.0696(7) Uani 1 1 d . . .
H17 H 0.3099 0.3945 0.3663 0.084 Uiso 1 1 calc R . .
C18 C 0.25712(8) 0.48188(11) 0.34568(8) 0.0706(8) Uani 1 1 d . . .
C19 C 0.35440(7) 0.40403(13) 0.47608(9) 0.0826(8) Uani 1 1 d . . .
H19A H 0.3592 0.4221 0.5135 0.124 Uiso 1 1 calc R . .
H19B H 0.3855 0.4102 0.4666 0.124 Uiso 1 1 calc R . .
H19C H 0.3443 0.3464 0.4726 0.124 Uiso 1 1 calc R . .
C20 C 0.23630(11) 0.45726(14) 0.28606(9) 0.1081(11) Uani 1 1 d . . .
H20A H 0.2549 0.4102 0.2785 0.162 Uiso 1 1 calc R . .
H20B H 0.2395 0.5033 0.2629 0.162 Uiso 1 1 calc R . .
H20C H 0.2012 0.4425 0.2786 0.162 Uiso 1 1 calc R . .
C21 C 0.32478(5) 0.83004(8) 0.38343(5) 0.0646(7) Uani 1 1 d D . .
H21 H 0.3444 0.8655 0.3655 0.078 Uiso 1 1 calc R . .
C22 C 0.36180(6) 0.77207(10) 0.42415(6) 0.1175(10) Uani 1 1 d D . .
H22A H 0.3433 0.7367 0.4428 0.141 Uiso 1 1 calc R . .
H22B H 0.3858 0.8052 0.4519 0.141 Uiso 1 1 calc R . .
C23 C 0.39063(6) 0.71705(11) 0.39276(7) 0.1581(13) Uani 1 1 d D . .
H23A H 0.4113 0.7522 0.3766 0.190 Uiso 1 1 calc R . .
H23B H 0.4129 0.6788 0.4184 0.190 Uiso 1 1 calc R . .
C24 C 0.35348(7) 0.66764(9) 0.34746(7) 0.1357(12) Uani 1 1 d D . .
H24A H 0.3347 0.6293 0.3640 0.163 Uiso 1 1 calc R . .
H24B H 0.3720 0.6348 0.3274 0.163 Uiso 1 1 calc R . .
C25 C 0.31635(6) 0.72559(10) 0.30708(6) 0.1344(12) Uani 1 1 d D . .
H25A H 0.2925 0.6925 0.2792 0.161 Uiso 1 1 calc R . .
H25B H 0.3347 0.7614 0.2885 0.161 Uiso 1 1 calc R . .
C26 C 0.28736(5) 0.78002(10) 0.33861(6) 0.0960(10) Uani 1 1 d D . .
H26A H 0.2647 0.8178 0.3130 0.115 Uiso 1 1 calc R . .
H26B H 0.2672 0.7445 0.3552 0.115 Uiso 1 1 calc R . .
C27 C 0.34831(5) 0.96054(9) 0.46390(5) 0.0737(8) Uani 1 1 d D . .
H27 H 0.3736 0.9187 0.4822 0.088 Uiso 1 1 calc R . .
C28 C 0.33842(5) 1.01071(11) 0.51064(5) 0.0891(9) Uani 1 1 d D . .
H28A H 0.3234 0.9747 0.5325 0.107 Uiso 1 1 calc R . .
H28B H 0.3145 1.0551 0.4953 0.107 Uiso 1 1 calc R . .
C29 C 0.38749(6) 1.04873(11) 0.54798(6) 0.1177(12) Uani 1 1 d D . .
H29A H 0.4102 1.0042 0.5659 0.141 Uiso 1 1 calc R . .
H29B H 0.3798 1.0824 0.5765 0.141 Uiso 1 1 calc R . .
C30 C 0.41371(6) 1.10360(10) 0.51414(6) 0.1383(13) Uani 1 1 d D . .
H30A H 0.3922 1.1507 0.4985 0.166 Uiso 1 1 calc R . .
H30B H 0.4453 1.1252 0.5381 0.166 Uiso 1 1 calc R . .
C31 C 0.42411(5) 1.05186(12) 0.46788(6) 0.1544(15) Uani 1 1 d D . .
H31A H 0.4474 1.0069 0.4838 0.185 Uiso 1 1 calc R . .
H31B H 0.4400 1.0869 0.4462 0.185 Uiso 1 1 calc R . .
C32 C 0.37511(5) 1.01496(11) 0.43014(6) 0.1142(11) Uani 1 1 d D . .
H32A H 0.3828 0.9811 0.4017 0.137 Uiso 1 1 calc R . .
H32B H 0.3527 1.0599 0.4121 0.137 Uiso 1 1 calc R . .
C33 C 0.25339(6) 0.97027(12) 0.37000(8) 0.0650(7) Uani 1 1 d . A .
H33A H 0.2732 1.0195 0.3675 0.078 Uiso 1 1 calc R . .
H33B H 0.2450 0.9425 0.3343 0.078 Uiso 1 1 calc R . .
C34 C 0.19554(6) 1.11781(9) 0.37301(9) 0.0598(8) Uani 0.6980(14) 1 d PDU A 1
H34A H 0.2038 1.1288 0.3384 0.072 Uiso 0.6980(14) 1 calc PR A 1
C35 C 0.14395(6) 1.15843(9) 0.36956(12) 0.0874(11) Uani 0.6980(14) 1 d PDU A 1
H35A H 0.1179 1.1340 0.3391 0.105 Uiso 0.6980(14) 1 calc PR A 1
H35B H 0.1352 1.1477 0.4035 0.105 Uiso 0.6980(14) 1 calc PR A 1
C36 C 0.14650(6) 1.25332(9) 0.36068(11) 0.0994(11) Uani 0.6980(14) 1 d PDU A 1
H36A H 0.1511 1.2636 0.3246 0.119 Uiso 0.6980(14) 1 calc PR A 1
H36B H 0.1146 1.2785 0.3612 0.119 Uiso 0.6980(14) 1 calc PR A 1
C37 C 0.18936(6) 1.29422(9) 0.40465(12) 0.1142(12) Uani 0.6980(14) 1 d PDU A 1
H37A H 0.1822 1.2910 0.4400 0.137 Uiso 0.6980(14) 1 calc PR A 1
H37B H 0.1914 1.3528 0.3956 0.137 Uiso 0.6980(14) 1 calc PR A 1
C38 C 0.24024(6) 1.25231(9) 0.40942(13) 0.1129(12) Uani 0.6980(14) 1 d PDU A 1
H38A H 0.2664 1.2779 0.4392 0.136 Uiso 0.6980(14) 1 calc PR A 1
H38B H 0.2492 1.2599 0.3753 0.136 Uiso 0.6980(14) 1 calc PR A 1
C39 C 0.23672(6) 1.15732(9) 0.42123(9) 0.0647(9) Uani 0.6980(14) 1 d PDU A 1
H39A H 0.2691 1.1306 0.4248 0.078 Uiso 0.6980(14) 1 calc PR A 1
H39B H 0.2282 1.1495 0.4556 0.078 Uiso 0.6980(14) 1 calc PR A 1
C40 C 0.14436(9) 0.97030(9) 0.32153(6) 0.0437(8) Uani 0.5896(14) 1 d PDU A 1
H40A H 0.1126 0.9868 0.3286 0.052 Uiso 0.5896(14) 1 calc PR A 1
C41 C 0.14075(8) 0.87509(9) 0.31444(7) 0.0521(9) Uani 0.5896(14) 1 d PDU A 1
H41A H 0.1434 0.8489 0.3498 0.063 Uiso 0.5896(14) 1 calc PR A 1
H41B H 0.1685 0.8551 0.3014 0.063 Uiso 0.5896(14) 1 calc PR A 1
C42 C 0.08985(8) 0.85122(10) 0.27254(7) 0.0988(13) Uani 0.5896(14) 1 d PDU A 1
H42A H 0.0879 0.7910 0.2678 0.119 Uiso 0.5896(14) 1 calc PR A 1
H42B H 0.0621 0.8688 0.2865 0.119 Uiso 0.5896(14) 1 calc PR A 1
C43 C 0.08492(10) 0.89332(10) 0.21658(7) 0.1026(13) Uani 0.5896(14) 1 d PDU A 1
H43A H 0.1103 0.8706 0.2008 0.123 Uiso 0.5896(14) 1 calc PR A 1
H43B H 0.0518 0.8810 0.1914 0.123 Uiso 0.5896(14) 1 calc PR A 1
C44 C 0.09164(9) 0.98737(10) 0.22252(8) 0.1170(14) Uani 0.5896(14) 1 d PDU A 1
H44A H 0.0639 1.0110 0.2341 0.140 Uiso 0.5896(14) 1 calc PR A 1
H44B H 0.0906 1.0114 0.1869 0.140 Uiso 0.5896(14) 1 calc PR A 1
C45 C 0.14223(8) 1.01030(10) 0.26515(7) 0.0725(10) Uani 0.5896(14) 1 d PDU A 1
H45A H 0.1452 1.0706 0.2690 0.087 Uiso 0.5896(14) 1 calc PR A 1
H45B H 0.1702 0.9901 0.2526 0.087 Uiso 0.5896(14) 1 calc PR A 1
C34' C 0.18885(13) 1.12455(10) 0.38886(7) 0.0768(15) Uani 0.3020(14) 1 d PDU A
2
H34B H 0.1540 1.1365 0.3891 0.092 Uiso 0.3020(14) 1 calc PR A 2
C35' C 0.19556(15) 1.16375(10) 0.33561(6) 0.0720(14) Uani 0.3020(14) 1 d PDU A
2
H35C H 0.2301 1.1555 0.3345 0.086 Uiso 0.3020(14) 1 calc PR A 2
H35D H 0.1731 1.1365 0.3035 0.086 Uiso 0.3020(14) 1 calc PR A 2
C36' C 0.18364(18) 1.25779(10) 0.33396(7) 0.2044(17) Uani 0.3020(14) 1 d PDU A
2
H36C H 0.1888 1.2822 0.3008 0.245 Uiso 0.3020(14) 1 calc PR A 2
H36D H 0.1484 1.2658 0.3327 0.245 Uiso 0.3020(14) 1 calc PR A 2
C37' C 0.21779(14) 1.30175(10) 0.38505(7) 0.1427(17) Uani 0.3020(14) 1 d PDU A
2
H37C H 0.2091 1.3607 0.3839 0.171 Uiso 0.3020(14) 1 calc PR A 2
H37D H 0.2529 1.2971 0.3850 0.171 Uiso 0.3020(14) 1 calc PR A 2
C38' C 0.21145(16) 1.26238(10) 0.43818(6) 0.0915(16) Uani 0.3020(14) 1 d PDU A
2
H38C H 0.1769 1.2699 0.4394 0.110 Uiso 0.3020(14) 1 calc PR A 2
H38D H 0.2338 1.2900 0.4702 0.110 Uiso 0.3020(14) 1 calc PR A 2
C39' C 0.22412(18) 1.16836(11) 0.43983(7) 2.00(16) Uiso 0.3020(14) 1 d PD A 2
H39C H 0.2592 1.1609 0.4403 2.400 Uiso 0.3020(14) 1 d PR A 2
H39D H 0.2198 1.1437 0.4733 2.400 Uiso 0.3020(14) 1 d PR A 2
C40' C 0.14633(6) 0.98646(11) 0.31427(13) 0.1179(15) Uani 0.4104(14) 1 d PDU A
2
H40B H 0.1564 1.0162 0.2851 0.141 Uiso 0.4104(14) 1 calc PR A 2
C41' C 0.14675(7) 0.89201(11) 0.30487(11) 0.1551(16) Uani 0.4104(14) 1 d PDU A
2
H41C H 0.1400 0.8631 0.3358 0.186 Uiso 0.4104(14) 1 calc PR A 2
H41D H 0.1800 0.8750 0.3029 0.186 Uiso 0.4104(14) 1 calc PR A 2
C42' C 0.10643(6) 0.86768(12) 0.25082(9) 0.1426(16) Uani 0.4104(14) 1 d PDU A 2
H42C H 0.1145 0.8936 0.2196 0.171 Uiso 0.4104(14) 1 calc PR A 2
H42D H 0.1065 0.8075 0.2460 0.171 Uiso 0.4104(14) 1 calc PR A 2
C43' C 0.05362(6) 0.89650(11) 0.25268(13) 0.1289(16) Uani 0.4104(14) 1 d PDU A
2
H43C H 0.0285 0.8818 0.2183 0.155 Uiso 0.4104(14) 1 calc PR A 2
H43D H 0.0448 0.8685 0.2827 0.155 Uiso 0.4104(14) 1 calc PR A 2
C44' C 0.05359(7) 0.99154(11) 0.26124(11) 0.1384(16) Uani 0.4104(14) 1 d PDU A
2
H44C H 0.0203 1.0095 0.2625 0.166 Uiso 0.4104(14) 1 calc PR A 2
H44D H 0.0612 1.0196 0.2305 0.166 Uiso 0.4104(14) 1 calc PR A 2
C45' C 0.09359(6) 1.01535(12) 0.31582(9) 0.1122(15) Uani 0.4104(14) 1 d PDU A 2
H45C H 0.0936 1.0755 0.3210 0.135 Uiso 0.4104(14) 1 calc PR A 2
H45D H 0.0852 0.9892 0.3467 0.135 Uiso 0.4104(14) 1 calc PR A 2
B1 B 0.17554(6) 0.69217(11) 0.18982(7) 0.1112(13) Uani 1 1 d D . .
F1 F 0.19737(7) 0.75982(9) 0.21928(8) 0.2018(11) Uani 1 1 d D . .
F2 F 0.13400(5) 0.67251(12) 0.20546(7) 0.2004(10) Uani 1 1 d D . .
F3 F 0.16227(6) 0.71185(12) 0.13517(5) 0.1627(9) Uani 1 1 d D . .
F4 F 0.20824(6) 0.62780(8) 0.19980(6) 0.1644(8) Uani 1 1 d D . .
Cl1 Cl 0.47657(12) -0.0224(2) 0.35289(8) 0.2106(14) Uani 0.25 1 d PDU . .
Cl2 Cl 0.40843(12) -0.06059(16) 0.24910(10) 0.2217(15) Uani 0.25 1 d PDU . .
C46 C 0.44239(17) 0.01718(18) 0.29029(10) 0.1553(17) Uani 0.25 1 d PDU . .
H46A H 0.4652 0.0429 0.2721 0.186 Uiso 0.25 1 calc PR . .
H46B H 0.4194 0.0599 0.2959 0.186 Uiso 0.25 1 calc PR . .
Cl3 Cl 0.02721(9) 0.20212(17) 0.22158(8) 0.2530(16) Uani 0.25 1 d PDU . .
Cl4 Cl -0.00460(12) 0.2497(3) 0.31373(7) 0.3287(17) Uani 0.25 1 d PDU . .
C47 C 0.0000 0.27909(18) 0.2500 0.2437(17) Uani 0.50 2 d SPDU . .
H47A H -0.0329 0.2924 0.2259 0.292 Uiso 0.25 1 d PR . .
H47B H 0.0207 0.3284 0.2542 0.292 Uiso 0.25 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N4 110.19(6) . 7_566
N1 Cu1 P1 130.40(5) . .
N4 Cu1 P1 119.30(4) 7_566 .
N1 Cu1 Cu2 88.20(4) . .
N4 Cu1 Cu2 80.19(4) 7_566 .
P1 Cu1 Cu2 96.75(2) . .
N5 Cu2 N2 110.24(6) 7_566 .
N5 Cu2 P2 133.61(4) 7_566 .
N2 Cu2 P2 116.13(4) . .
N5 Cu2 Cu1 91.18(4) 7_566 .
N2 Cu2 Cu1 82.65(4) . .
P2 Cu2 Cu1 93.195(19) . .
C33 P1 C21 104.72(8) . .
C33 P1 C27 107.15(8) . .
C21 P1 C27 100.45(7) . .
C33 P1 Cu1 111.15(7) . .
C21 P1 Cu1 115.85(5) . .
C27 P1 Cu1 116.32(5) . .
C33 P2 C34 102.26(9) . .
C33 P2 C40 104.19(9) . .
C34 P2 C40 102.13(7) . .
C33 P2 C40' 102.14(10) . .
C34 P2 C40' 93.07(8) . .
C40 P2 C40' 10.10(8) . .
C33 P2 C34' 113.41(12) . .
C34 P2 C34' 14.83(10) . .
C40 P2 C34' 107.32(8) . .
C40' P2 C34' 99.60(8) . .
C33 P2 Cu2 115.97(6) . .
C34 P2 Cu2 121.00(7) . .
C40 P2 Cu2 109.28(7) . .
C40' P2 Cu2 118.44(8) . .
C34' P2 Cu2 106.34(7) . .
C1 N1 C11 119.06(13) . .
C1 N1 Cu1 123.15(11) . .
C11 N1 Cu1 114.68(11) . .
C1 N2 C5 120.25(14) . .
C1 N2 Cu2 126.91(11) . .
C5 N2 Cu2 112.29(11) . .
C6 N3 C5 118.07(17) . .
C11 N4 C15 119.73(13) . .
C11 N4 Cu1 107.11(11) . 7_566
C15 N4 Cu1 131.74(10) . 7_566
C16 N5 C15 116.32(13) . .
C16 N5 Cu2 122.93(10) . 7_566
C15 N5 Cu2 120.75(11) . 7_566
N2 C1 N1 117.80(14) . .
N2 C1 C2 119.91(15) . .
N1 C1 C2 122.26(15) . .
C3 C2 C1 119.79(18) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.41(18) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 117.83(17) . .
C3 C4 C8 125.30(19) . .
C5 C4 C8 116.87(19) . .
N3 C5 N2 114.88(15) . .
N3 C5 C4 123.42(16) . .
N2 C5 C4 121.57(17) . .
N3 C6 C7 121.6(2) . .
N3 C6 C9 118.8(2) . .
C7 C6 C9 119.6(2) . .
C8 C7 C6 123.1(2) . .
C8 C7 H7 118.5 . .
C6 C7 H7 118.5 . .
C7 C8 C10 123.0(2) . .
C7 C8 C4 116.5(2) . .
C10 C8 C4 120.5(2) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N4 C11 N1 116.42(14) . .
N4 C11 C12 120.10(16) . .
N1 C11 C12 123.36(14) . .
C13 C12 C11 119.29(16) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 121.04(16) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C18 123.53(15) . .
C13 C14 C15 117.60(16) . .
C18 C14 C15 118.86(15) . .
N4 C15 N5 114.68(13) . .
N4 C15 C14 122.21(14) . .
N5 C15 C14 123.07(15) . .
N5 C16 C17 121.99(15) . .
N5 C16 C19 116.70(15) . .
C17 C16 C19 121.31(17) . .
C18 C17 C16 122.28(18) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C17 C18 C14 117.31(17) . .
C17 C18 C20 121.08(19) . .
C14 C18 C20 121.58(17) . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 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 . .
C26 C21 C22 111.02(11) . .
C26 C21 P1 112.81(11) . .
C22 C21 P1 108.90(10) . .
C26 C21 H21 108.0 . .
C22 C21 H21 108.0 . .
P1 C21 H21 108.0 . .
C21 C22 C23 109.95(12) . .
C21 C22 H22A 109.7 . .
C23 C22 H22A 109.7 . .
C21 C22 H22B 109.7 . .
C23 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C24 C23 C22 110.29(13) . .
C24 C23 H23A 109.6 . .
C22 C23 H23A 109.6 . .
C24 C23 H23B 109.6 . .
C22 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
C23 C24 C25 111.29(13) . .
C23 C24 H24A 109.4 . .
C25 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
C25 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 110.07(13) . .
C24 C25 H25A 109.6 . .
C26 C25 H25A 109.6 . .
C24 C25 H25B 109.6 . .
C26 C25 H25B 109.6 . .
H25A C25 H25B 108.2 . .
C21 C26 C25 109.76(12) . .
C21 C26 H26A 109.7 . .
C25 C26 H26A 109.7 . .
C21 C26 H26B 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 C32 110.65(12) . .
C28 C27 P1 114.59(10) . .
C32 C27 P1 115.67(9) . .
C28 C27 H27 104.9 . .
C32 C27 H27 104.9 . .
P1 C27 H27 104.9 . .
C27 C28 C29 111.32(12) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C28 C29 C30 110.87(11) . .
C28 C29 H29A 109.5 . .
C30 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
C31 C30 C29 109.69(14) . .
C31 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C31 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C30 C31 C32 111.06(13) . .
C30 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C30 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C31 C32 C27 110.51(11) . .
C31 C32 H32A 109.5 . .
C27 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
P2 C33 P1 115.08(11) . .
P2 C33 H33A 108.5 . .
P1 C33 H33A 108.5 . .
P2 C33 H33B 108.5 . .
P1 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
C39 C34 C35 109.25(16) . .
C39 C34 P2 109.44(11) . .
C35 C34 P2 111.74(11) . .
C39 C34 H34A 108.8 . .
C35 C34 H34A 108.8 . .
P2 C34 H34A 108.8 . .
C36 C35 C34 110.08(14) . .
C36 C35 H35A 109.6 . .
C34 C35 H35A 109.6 . .
C36 C35 H35B 109.6 . .
C34 C35 H35B 109.6 . .
H35A C35 H35B 108.2 . .
C37 C36 C35 112.17(16) . .
C37 C36 H36A 109.2 . .
C35 C36 H36A 109.2 . .
C37 C36 H36B 109.2 . .
C35 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C36 C37 C38 111.90(18) . .
C36 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
C36 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 C39 109.67(15) . .
C37 C38 H38A 109.7 . .
C39 C38 H38A 109.7 . .
C37 C38 H38B 109.7 . .
C39 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C34 C39 C38 108.74(15) . .
C34 C39 H39A 109.9 . .
C38 C39 H39A 109.9 . .
C34 C39 H39B 109.9 . .
C38 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
C34 C39 H39C 157.4 . .
C38 C39 H39C 87.6 . .
H39A C39 H39C 48.3 . .
H39B C39 H39C 77.3 . .
C34 C39 H39D 106.4 . .
C38 C39 H39D 110.8 . .
H39A C39 H39D 111.0 . .
H39B C39 H39D 3.7 . .
H39C C39 H39D 81.0 . .
C41 C40 C45 108.64(13) . .
C41 C40 P2 113.48(11) . .
C45 C40 P2 118.65(14) . .
C41 C40 H40A 104.9 . .
C45 C40 H40A 104.9 . .
P2 C40 H40A 104.9 . .
C40 C41 C42 109.97(14) . .
C40 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
C40 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C43 C42 C41 110.15(17) . .
C43 C42 H42A 109.6 . .
C41 C42 H42A 109.6 . .
C43 C42 H42B 109.6 . .
C41 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C44 C43 C42 111.58(14) . .
C44 C43 H43A 109.3 . .
C42 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C42 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
C43 C44 C45 111.41(15) . .
C43 C44 H44A 109.3 . .
C45 C44 H44A 109.3 . .
C43 C44 H44B 109.3 . .
C45 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C44 C45 C40 109.34(17) . .
C44 C45 H45A 109.8 . .
C40 C45 H45A 109.8 . .
C44 C45 H45B 109.8 . .
C40 C45 H45B 109.8 . .
H45A C45 H45B 108.3 . .
C39' C34' C35' 109.8(2) . .
C39' C34' P2 117.91(15) . .
C35' C34' P2 108.03(14) . .
C39' C34' H34B 106.9 . .
C35' C34' H34B 106.9 . .
P2 C34' H34B 106.9 . .
C36' C35' C34' 110.1(2) . .
C36' C35' H35C 109.6 . .
C34' C35' H35C 109.6 . .
C36' C35' H35D 109.6 . .
C34' C35' H35D 109.6 . .
H35C C35' H35D 108.2 . .
C37' C36' C35' 110.6(2) . .
C37' C36' H36C 109.5 . .
C35' C36' H36C 109.5 . .
C37' C36' H36D 109.5 . .
C35' C36' H36D 109.5 . .
H36C C36' H36D 108.1 . .
C36' C37' C38' 110.5(2) . .
C36' C37' H37C 109.6 . .
C38' C37' H37C 109.6 . .
C36' C37' H37D 109.6 . .
C38' C37' H37D 109.6 . .
H37C C37' H37D 108.1 . .
C37' C38' C39' 110.0(2) . .
C37' C38' H38C 109.7 . .
C39' C38' H38C 109.7 . .
C37' C38' H38D 109.7 . .
C39' C38' H38D 109.7 . .
H38C C38' H38D 108.2 . .
C34' C39' C38' 109.7(2) . .
C34' C39' H39C 109.9 . .
C38' C39' H39C 109.7 . .
C34' C39' H39D 109.6 . .
C38' C39' H39D 109.7 . .
H39C C39' H39D 108.2 . .
C41' C40' C45' 110.51(15) . .
C41' C40' P2 104.89(14) . .
C45' C40' P2 110.46(19) . .
C41' C40' H40B 110.3 . .
C45' C40' H40B 110.3 . .
P2 C40' H40B 110.3 . .
C40' C41' C42' 110.54(16) . .
C40' C41' H41C 109.5 . .
C42' C41' H41C 109.5 . .
C40' C41' H41D 109.5 . .
C42' C41' H41D 109.5 . .
H41C C41' H41D 108.1 . .
C43' C42' C41' 110.16(19) . .
C43' C42' H42C 109.6 . .
C41' C42' H42C 109.6 . .
C43' C42' H42D 109.6 . .
C41' C42' H42D 109.6 . .
H42C C42' H42D 108.1 . .
C44' C43' C42' 109.83(15) . .
C44' C43' H43C 109.7 . .
C42' C43' H43C 109.7 . .
C44' C43' H43D 109.7 . .
C42' C43' H43D 109.7 . .
H43C C43' H43D 108.2 . .
C43' C44' C45' 109.91(16) . .
C43' C44' H44C 109.7 . .
C45' C44' H44C 109.7 . .
C43' C44' H44D 109.7 . .
C45' C44' H44D 109.7 . .
H44C C44' H44D 108.2 . .
C40' C45' C44' 109.94(19) . .
C40' C45' H45C 109.7 . .
C44' C45' H45C 109.7 . .
C40' C45' H45D 109.7 . .
C44' C45' H45D 109.7 . .
H45C C45' H45D 108.2 . .
F4 B1 F2 110.26(16) . .
F4 B1 F1 109.96(14) . .
F2 B1 F1 107.82(17) . .
F4 B1 F3 109.75(16) . .
F2 B1 F3 110.32(14) . .
F1 B1 F3 108.68(16) . .
Cl1 C46 Cl2 110.5(2) . .
Cl1 C46 H46A 109.5 . .
Cl2 C46 H46A 109.5 . .
Cl1 C46 H46B 109.5 . .
Cl2 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
Cl4 Cl3 C47 70.0(2) 2 .
Cl4 Cl3 Cl3 99.6(2) 2 2
C47 Cl3 Cl3 46.26(11) . 2
Cl3 Cl4 C47 68.91(17) 2 .
Cl3 C47 Cl3 87.5(2) . 2
Cl3 C47 Cl4 41.13(16) . 2
Cl3 C47 Cl4 110.9(2) 2 2
Cl3 C47 Cl4 110.9(2) . .
Cl3 C47 Cl4 41.13(16) 2 .
Cl4 C47 Cl4 148.2(4) 2 .
Cl3 C47 H47A 110.1 . .
Cl3 C47 H47A 88.7 2 .
Cl4 C47 H47A 77.1 2 .
Cl4 C47 H47A 110.2 . .
Cl3 C47 H47B 108.7 . .
Cl3 C47 H47B 149.9 2 .
Cl4 C47 H47B 97.3 2 .
Cl4 C47 H47B 108.8 . .
H47A C47 H47B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.9949(13) .
Cu1 N4 2.0631(14) 7_566
Cu1 P1 2.2040(7) .
Cu1 Cu2 2.6116(5) .
Cu2 N5 2.0338(14) 7_566
Cu2 N2 2.0608(14) .
Cu2 P2 2.2215(7) .
P1 C33 1.8546(18) .
P1 C21 1.8554(16) .
P1 C27 1.8569(14) .
P2 C33 1.836(2) .
P2 C34 1.8382(16) .
P2 C40 1.8404(17) .
P2 C40' 1.882(2) .
P2 C34' 1.9399(18) .
N1 C1 1.363(2) .
N1 C11 1.383(2) .
N2 C1 1.326(2) .
N2 C5 1.354(2) .
N3 C6 1.339(3) .
N3 C5 1.353(2) .
N4 C11 1.3211(19) .
N4 C15 1.364(2) .
N4 Cu1 2.0630(14) 7_566
N5 C16 1.332(2) .
N5 C15 1.3873(19) .
N5 Cu2 2.0338(14) 7_566
C1 C2 1.440(2) .
C2 C3 1.346(3) .
C2 H2 0.9300 .
C3 C4 1.383(3) .
C3 H3 0.9300 .
C4 C5 1.415(3) .
C4 C8 1.462(3) .
C6 C7 1.387(3) .
C6 C9 1.521(3) .
C7 C8 1.348(4) .
C7 H7 0.9300 .
C8 C10 1.456(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.447(2) .
C12 C13 1.350(3) .
C12 H12 0.9300 .
C13 C14 1.375(2) .
C13 H13 0.9300 .
C14 C18 1.395(3) .
C14 C15 1.405(2) .
C16 C17 1.409(3) .
C16 C19 1.520(2) .
C17 C18 1.352(3) .
C17 H17 0.9300 .
C18 C20 1.501(3) .
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 C26 1.5205(18) .
C21 C22 1.5341(19) .
C21 H21 0.9800 .
C22 C23 1.548(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.519(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.531(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.548(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.515(2) .
C27 C32 1.546(2) .
C27 H27 0.9800 .
C28 C29 1.5342(19) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.542(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.524(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.5295(19) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C39 1.541(2) .
C34 C35 1.543(2) .
C34 H34A 0.9800 .
C35 C36 1.538(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.517(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.528(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.556(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.6674 .
C39 H39D 1.5311 .
C40 C41 1.533(2) .
C40 C45 1.546(2) .
C40 H40A 0.9800 .
C41 C42 1.542(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.535(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.517(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.541(3) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C34' C39' 1.540(3) .
C34' C35' 1.542(3) .
C34' H34B 0.9800 .
C35' C36' 1.537(3) .
C35' H35C 0.9700 .
C35' H35D 0.9700 .
C36' C37' 1.531(3) .
C36' H36C 0.9700 .
C36' H36D 0.9700 .
C37' C38' 1.536(3) .
C37' H37C 0.9700 .
C37' H37D 0.9700 .
C38' C39' 1.541(3) .
C38' H38C 0.9700 .
C38' H38D 0.9700 .
C39' H39C 0.9700 .
C39' H39D 0.9700 .
C40' C41' 1.529(2) .
C40' C45' 1.537(3) .
C40' H40B 0.9800 .
C41' C42' 1.541(3) .
C41' H41C 0.9700 .
C41' H41D 0.9700 .
C42' C43' 1.541(3) .
C42' H42C 0.9700 .
C42' H42D 0.9700 .
C43' C44' 1.535(2) .
C43' H43C 0.9700 .
C43' H43D 0.9700 .
C44' C45' 1.544(3) .
C44' H44C 0.9700 .
C44' H44D 0.9700 .
C45' H45C 0.9700 .
C45' H45D 0.9700 .
B1 F4 1.343(2) .
B1 F2 1.351(2) .
B1 F1 1.352(2) .
B1 F3 1.358(2) .
Cl1 C46 1.711(3) .
Cl2 C46 1.716(4) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
Cl3 Cl4 1.201(4) 2
Cl3 C47 1.703(3) .
Cl3 Cl3 2.355(5) 2
Cl4 Cl3 1.201(4) 2
Cl4 C47 1.715(3) .
C47 Cl3 1.703(3) 2
C47 Cl4 1.715(3) 2
C47 H47A 0.9600 .
C47 H47B 0.9599 .
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_4
N1 Cu1 Cu2 N5 118.09(6) . 7_566
N4 Cu1 Cu2 N5 7.24(5) 7_566 7_566
P1 Cu1 Cu2 N5 -111.43(4) . 7_566
N1 Cu1 Cu2 N2 7.84(6) . .
N4 Cu1 Cu2 N2 -103.02(5) 7_566 .
P1 Cu1 Cu2 N2 138.32(4) . .
N1 Cu1 Cu2 P2 -108.12(4) . .
N4 Cu1 Cu2 P2 141.03(4) 7_566 .
P1 Cu1 Cu2 P2 22.370(18) . .
N1 Cu1 P1 C33 65.80(9) . .
N4 Cu1 P1 C33 -110.10(8) 7_566 .
Cu2 Cu1 P1 C33 -27.60(7) . .
N1 Cu1 P1 C21 -53.55(7) . .
N4 Cu1 P1 C21 130.55(6) 7_566 .
Cu2 Cu1 P1 C21 -146.94(5) . .
N1 Cu1 P1 C27 -171.24(7) . .
N4 Cu1 P1 C27 12.86(7) 7_566 .
Cu2 Cu1 P1 C27 95.37(6) . .
N5 Cu2 P2 C33 80.18(9) 7_566 .
N2 Cu2 P2 C33 -97.89(8) . .
Cu1 Cu2 P2 C33 -14.51(7) . .
N5 Cu2 P2 C34 -44.45(8) 7_566 .
N2 Cu2 P2 C34 137.48(7) . .
Cu1 Cu2 P2 C34 -139.14(6) . .
N5 Cu2 P2 C40 -162.48(8) 7_566 .
N2 Cu2 P2 C40 19.45(8) . .
Cu1 Cu2 P2 C40 102.83(7) . .
N5 Cu2 P2 C40' -157.81(8) 7_566 .
N2 Cu2 P2 C40' 24.12(8) . .
Cu1 Cu2 P2 C40' 107.50(7) . .
N5 Cu2 P2 C34' -46.93(11) 7_566 .
N2 Cu2 P2 C34' 135.00(11) . .
Cu1 Cu2 P2 C34' -141.62(10) . .
N4 Cu1 N1 C1 70.68(13) 7_566 .
P1 Cu1 N1 C1 -105.51(13) . .
Cu2 Cu1 N1 C1 -8.18(13) . .
N4 Cu1 N1 C11 -129.47(11) 7_566 .
P1 Cu1 N1 C11 54.34(12) . .
Cu2 Cu1 N1 C11 151.67(11) . .
N5 Cu2 N2 C1 -99.85(14) 7_566 .
P2 Cu2 N2 C1 78.66(13) . .
Cu1 Cu2 N2 C1 -11.30(13) . .
N5 Cu2 N2 C5 88.70(12) 7_566 .
P2 Cu2 N2 C5 -92.79(12) . .
Cu1 Cu2 N2 C5 177.25(12) . .
C5 N2 C1 N1 179.39(15) . .
Cu2 N2 C1 N1 8.6(2) . .
C5 N2 C1 C2 -2.5(2) . .
Cu2 N2 C1 C2 -173.38(12) . .
C11 N1 C1 N2 -156.62(15) . .
Cu1 N1 C1 N2 2.4(2) . .
C11 N1 C1 C2 25.4(2) . .
Cu1 N1 C1 C2 -175.62(13) . .
N2 C1 C2 C3 -1.9(3) . .
N1 C1 C2 C3 176.12(18) . .
C1 C2 C3 C4 4.6(3) . .
C2 C3 C4 C5 -3.1(3) . .
C2 C3 C4 C8 176.6(2) . .
C6 N3 C5 N2 177.37(18) . .
C6 N3 C5 C4 1.4(3) . .
C1 N2 C5 N3 -171.86(16) . .
Cu2 N2 C5 N3 0.23(19) . .
C1 N2 C5 C4 4.2(3) . .
Cu2 N2 C5 C4 176.25(14) . .
C3 C4 C5 N3 174.31(19) . .
C8 C4 C5 N3 -5.4(3) . .
C3 C4 C5 N2 -1.4(3) . .
C8 C4 C5 N2 178.96(18) . .
C5 N3 C6 C7 4.7(3) . .
C5 N3 C6 C9 -176.5(2) . .
N3 C6 C7 C8 -6.9(4) . .
C9 C6 C7 C8 174.3(2) . .
C6 C7 C8 C10 -175.7(3) . .
C6 C7 C8 C4 2.6(4) . .
C3 C4 C8 C7 -176.5(2) . .
C5 C4 C8 C7 3.2(3) . .
C3 C4 C8 C10 1.9(4) . .
C5 C4 C8 C10 -178.5(2) . .
C15 N4 C11 N1 -174.73(15) . .
Cu1 N4 C11 N1 17.30(18) 7_566 .
C15 N4 C11 C12 1.4(3) . .
Cu1 N4 C11 C12 -166.60(15) 7_566 .
C1 N1 C11 N4 -137.36(16) . .
Cu1 N1 C11 N4 61.90(18) . .
C1 N1 C11 C12 46.7(3) . .
Cu1 N1 C11 C12 -114.05(17) . .
N4 C11 C12 C13 -2.1(3) . .
N1 C11 C12 C13 173.70(19) . .
C11 C12 C13 C14 1.4(3) . .
C12 C13 C14 C18 -178.8(2) . .
C12 C13 C14 C15 0.0(3) . .
C11 N4 C15 N5 -177.41(15) . .
Cu1 N4 C15 N5 -12.9(2) 7_566 .
C11 N4 C15 C14 0.1(3) . .
Cu1 N4 C15 C14 164.56(13) 7_566 .
C16 N5 C15 N4 -179.13(15) . .
Cu2 N5 C15 N4 1.8(2) 7_566 .
C16 N5 C15 C14 3.4(3) . .
Cu2 N5 C15 C14 -175.61(14) 7_566 .
C13 C14 C15 N4 -0.8(3) . .
C18 C14 C15 N4 178.07(18) . .
C13 C14 C15 N5 176.49(18) . .
C18 C14 C15 N5 -4.7(3) . .
C15 N5 C16 C17 0.4(3) . .
Cu2 N5 C16 C17 179.46(14) 7_566 .
C15 N5 C16 C19 -179.32(16) . .
Cu2 N5 C16 C19 -0.3(2) 7_566 .
N5 C16 C17 C18 -3.1(3) . .
C19 C16 C17 C18 176.6(2) . .
C16 C17 C18 C14 1.8(3) . .
C16 C17 C18 C20 -176.2(2) . .
C13 C14 C18 C17 -179.4(2) . .
C15 C14 C18 C17 1.9(3) . .
C13 C14 C18 C20 -1.4(3) . .
C15 C14 C18 C20 179.9(2) . .
C33 P1 C21 C26 -60.18(12) . .
C27 P1 C21 C26 -171.19(10) . .
Cu1 P1 C21 C26 62.62(11) . .
C33 P1 C21 C22 176.10(11) . .
C27 P1 C21 C22 65.09(11) . .
Cu1 P1 C21 C22 -61.10(11) . .
C26 C21 C22 C23 58.09(18) . .
P1 C21 C22 C23 -177.12(10) . .
C21 C22 C23 C24 -56.79(18) . .
C22 C23 C24 C25 57.3(2) . .
C23 C24 C25 C26 -57.7(2) . .
C22 C21 C26 C25 -58.51(17) . .
P1 C21 C26 C25 178.95(10) . .
C24 C25 C26 C21 57.63(17) . .
C33 P1 C27 C28 83.87(12) . .
C21 P1 C27 C28 -167.01(10) . .
Cu1 P1 C27 C28 -41.15(12) . .
C33 P1 C27 C32 -46.69(14) . .
C21 P1 C27 C32 62.42(12) . .
Cu1 P1 C27 C32 -171.72(9) . .
C32 C27 C28 C29 -55.84(15) . .
P1 C27 C28 C29 171.18(10) . .
C27 C28 C29 C30 56.70(18) . .
C28 C29 C30 C31 -57.03(17) . .
C29 C30 C31 C32 57.93(17) . .
C30 C31 C32 C27 -57.67(18) . .
C28 C27 C32 C31 56.16(16) . .
P1 C27 C32 C31 -171.42(11) . .
C34 P2 C33 P1 131.75(10) . .
C40 P2 C33 P1 -122.19(10) . .
C40' P2 C33 P1 -132.35(10) . .
C34' P2 C33 P1 121.45(10) . .
Cu2 P2 C33 P1 -2.05(12) . .
C21 P1 C33 P2 147.76(9) . .
C27 P1 C33 P2 -106.14(10) . .
Cu1 P1 C33 P2 21.96(11) . .
C33 P2 C34 C39 -71.28(16) . .
C40 P2 C34 C39 -178.94(15) . .
C40' P2 C34 C39 -174.42(16) . .
C34' P2 C34 C39 68.9(4) . .
Cu2 P2 C34 C39 59.52(15) . .
C33 P2 C34 C35 167.57(16) . .
C40 P2 C34 C35 59.92(18) . .
C40' P2 C34 C35 64.44(18) . .
C34' P2 C34 C35 -52.3(4) . .
Cu2 P2 C34 C35 -61.62(17) . .
C39 C34 C35 C36 59.0(3) . .
P2 C34 C35 C36 -179.76(17) . .
C34 C35 C36 C37 -54.8(3) . .
C35 C36 C37 C38 54.0(3) . .
C36 C37 C38 C39 -56.3(3) . .
C35 C34 C39 C38 -62.0(2) . .
P2 C34 C39 C38 175.40(15) . .
C37 C38 C39 C34 60.3(3) . .
C33 P2 C40 C41 64.66(17) . .
C34 P2 C40 C41 170.83(16) . .
C40' P2 C40 C41 144.2(6) . .
C34' P2 C40 C41 -174.80(17) . .
Cu2 P2 C40 C41 -59.88(17) . .
C33 P2 C40 C45 -64.70(16) . .
C34 P2 C40 C45 41.47(17) . .
C40' P2 C40 C45 14.8(5) . .
C34' P2 C40 C45 55.84(19) . .
Cu2 P2 C40 C45 170.76(13) . .
C45 C40 C41 C42 -61.6(2) . .
P2 C40 C41 C42 164.15(15) . .
C40 C41 C42 C43 58.6(2) . .
C41 C42 C43 C44 -55.0(3) . .
C42 C43 C44 C45 55.1(3) . .
C43 C44 C45 C40 -57.7(2) . .
C41 C40 C45 C44 60.6(2) . .
P2 C40 C45 C44 -167.86(13) . .
C33 P2 C34' C39' -69.9(3) . .
C34 P2 C34' C39' -112.9(6) . .
C40 P2 C34' C39' 175.6(3) . .
C40' P2 C34' C39' -177.7(3) . .
Cu2 P2 C34' C39' 58.7(3) . .
C33 P2 C34' C35' 55.2(2) . .
C34 P2 C34' C35' 12.1(3) . .
C40 P2 C34' C35' -59.3(2) . .
C40' P2 C34' C35' -52.6(2) . .
Cu2 P2 C34' C35' -176.2(2) . .
C39' C34' C35' C36' -58.7(4) . .
P2 C34' C35' C36' 171.5(2) . .
C34' C35' C36' C37' 57.8(4) . .
C35' C36' C37' C38' -57.6(4) . .
C36' C37' C38' C39' 58.1(4) . .
C35' C34' C39' C38' 59.4(4) . .
P2 C34' C39' C38' -176.4(3) . .
C37' C38' C39' C34' -59.1(4) . .
C33 P2 C40' C41' 63.59(18) . .
C34 P2 C40' C41' 166.83(17) . .
C40 P2 C40' C41' -39.2(5) . .
C34' P2 C40' C41' -179.76(18) . .
Cu2 P2 C40' C41' -65.17(18) . .
C33 P2 C40' C45' -177.32(14) . .
C34 P2 C40' C45' -74.08(15) . .
C40 P2 C40' C45' 79.9(6) . .
C34' P2 C40' C45' -60.67(17) . .
Cu2 P2 C40' C45' 53.92(14) . .
C45' C40' C41' C42' 57.5(3) . .
P2 C40' C41' C42' 176.57(17) . .
C40' C41' C42' C43' -57.6(3) . .
C41' C42' C43' C44' 58.5(3) . .
C42' C43' C44' C45' -59.2(3) . .
C41' C40' C45' C44' -58.0(3) . .
P2 C40' C45' C44' -173.67(13) . .
C43' C44' C45' C40' 58.9(2) . .
Cl4 Cl3 C47 Cl3 126.5(2) 2 2
Cl3 Cl3 C47 Cl4 -126.5(2) 2 2
Cl4 Cl3 C47 Cl4 161.0(2) 2 .
Cl3 Cl3 C47 Cl4 34.50(16) 2 .
Cl3 Cl4 C47 Cl3 -59.4(3) 2 .
Cl3 Cl4 C47 Cl4 -35.32(19) 2 2
