#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:26:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/14/7121469.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_7121469
loop_
_publ_author_name
'Qiu, Xiao-Ting'
'Yao, Rui'
'Zhou, Wen-Fa'
'Liu, Meng-Di'
'Liu, Quan'
'Song, Ying-Lin'
'Young, David J.'
'Zhang, Wen-Hua'
'Lang, Jian-Ping'
_publ_section_title
;
 Rectangle and [2]catenane from cluster modular construction.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4168
_journal_page_last               4171
_journal_paper_doi               10.1039/c8cc01950a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C78 H128 B4 Cl6 Cu12 F12 N28 P2 S12 W4'
_chemical_formula_weight         3886.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-06 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.535(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.850(7)
_cell_length_b                   35.352(14)
_cell_length_c                   17.915(7)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.54
_cell_volume                     9547(7)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            209926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.212
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.465
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1526P)²+332.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.3111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7287
_reflns_number_total             11671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01950a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7121469--7121470.cif.'
_cod_database_code               7121469
_publcif_datablock.id            {bbe3f06a-a868-4048-9c2b-5a507adda398}
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.587
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.36517(3) 0.64048(2) 0.62070(3) 0.04414(19) Uani 1 1 d . . . . .
Cu1 Cu 0.39282(14) 0.56896(4) 0.59657(13) 0.0640(5) Uani 1 1 d . . . . .
Cu2 Cu 0.36209(12) 0.62654(5) 0.47337(11) 0.0568(4) Uani 1 1 d . . . . .
Cu3 Cu 0.47585(11) 0.62672(5) 0.37283(12) 0.0577(4) Uani 1 1 d . . . . .
S1 S 0.4736(2) 0.60092(9) 0.7123(2) 0.0523(7) Uani 1 1 d . . . . .
S2 S 0.2698(2) 0.60071(9) 0.5188(2) 0.0521(7) Uani 1 1 d . . . . .
S3 S 0.4344(2) 0.67430(8) 0.55746(19) 0.0442(6) Uani 1 1 d . . . . .
Cl1 Cl 0.3310(2) 0.62738(14) 0.3389(2) 0.0707(10) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 0.57866(12) 0.500000 0.0585(11) Uani 1 2 d S T P . .
B1 B 0.2639(10) 0.6946(4) 0.7095(10) 0.052(4) Uani 1 1 d . . . . .
H1B H 0.237655 0.716961 0.739576 0.062 Uiso 1 1 d R U . . .
N2 N 0.2589(8) 0.6535(3) 0.7276(8) 0.058(3) Uani 1 1 d . . . . .
N3 N 0.2890(8) 0.6256(3) 0.6939(7) 0.055(3) Uani 1 1 d . . . . .
N4 N 0.3622(9) 0.7059(3) 0.7416(8) 0.066(3) Uani 1 1 d . . . . .
N5 N 0.4199(8) 0.6846(3) 0.7230(7) 0.055(3) Uani 1 1 d . . . . .
N6 N 0.2220(8) 0.7009(3) 0.6158(9) 0.062(3) Uani 1 1 d . . . . .
N7 N 0.2527(7) 0.6837(3) 0.5655(8) 0.056(3) Uani 1 1 d . . . . .
N1 N 0.4010(11) 0.5155(3) 0.5898(10) 0.073(4) Uani 0.5 1 d . . P A 1
C1 C 0.4010(11) 0.5155(3) 0.5898(10) 0.073(4) Uani 0.5 1 d . . P A 2
C2 C 0.1702(16) 0.6629(8) 0.8088(15) 0.116(8) Uani 1 1 d . . . . .
H2A H 0.209124 0.682411 0.842780 0.174 Uiso 1 1 calc R U . . .
H2B H 0.151419 0.647517 0.842163 0.174 Uiso 1 1 calc R U . . .
H2C H 0.119270 0.674136 0.764109 0.174 Uiso 1 1 calc R U . . .
C3 C 0.2194(19) 0.6381(6) 0.7724(16) 0.110(8) Uani 1 1 d . . . . .
C4 C 0.2215(13) 0.5998(5) 0.7631(13) 0.083(5) Uani 1 1 d . . . . .
H4 H 0.196496 0.582054 0.784673 0.100 Uiso 1 1 calc R U . . .
C5 C 0.2666(11) 0.5915(4) 0.7168(10) 0.067(4) Uani 1 1 d . . . . .
C6 C 0.2815(14) 0.5543(4) 0.6946(13) 0.086(6) Uani 1 1 d . . . . .
H6A H 0.270896 0.554116 0.637300 0.129 Uiso 1 1 calc R U . . .
H6B H 0.241878 0.536894 0.701959 0.129 Uiso 1 1 calc R U . . .
H6C H 0.341698 0.546995 0.729583 0.129 Uiso 1 1 calc R U . . .
C7 C 0.358(2) 0.7647(8) 0.8205(18) 0.147(12) Uani 1 1 d . . . . .
H7A H 0.318755 0.751543 0.836739 0.221 Uiso 1 1 calc R U . . .
H7B H 0.325209 0.781710 0.775544 0.221 Uiso 1 1 calc R U . . .
H7C H 0.400686 0.778778 0.867177 0.221 Uiso 1 1 calc R U . . .
C8 C 0.4083(14) 0.7355(5) 0.7914(12) 0.084(5) Uani 1 1 d . . . . .
C10 C 0.5008(12) 0.7015(4) 0.7642(9) 0.068(4) Uani 1 1 d . . . . .
C11 C 0.5848(11) 0.6878(5) 0.7664(10) 0.072(4) Uani 1 1 d . . . . .
H11A H 0.577828 0.685270 0.710441 0.108 Uiso 1 1 calc R U . . .
H11B H 0.599885 0.663730 0.793911 0.108 Uiso 1 1 calc R U . . .
H11C H 0.631323 0.705641 0.796284 0.108 Uiso 1 1 calc R U . . .
C12 C 0.1086(14) 0.7491(5) 0.6085(15) 0.104(8) Uani 1 1 d . . . . .
H12A H 0.072182 0.732957 0.623448 0.156 Uiso 1 1 calc R U . . .
H12B H 0.072086 0.767611 0.568810 0.156 Uiso 1 1 calc R U . . .
H12C H 0.151529 0.761619 0.657406 0.156 Uiso 1 1 calc R U . . .
C13 C 0.1560(12) 0.7256(5) 0.5702(13) 0.076(5) Uani 1 1 d . . . . .
C14 C 0.1429(11) 0.7243(5) 0.4887(12) 0.077(5) Uani 1 1 d . . . . .
H14 H 0.101977 0.738072 0.443745 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2047(9) 0.6977(4) 0.4881(9) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.2115(13) 0.6866(6) 0.4106(11) 0.082(5) Uani 1 1 d . . . . .
H16A H 0.272344 0.687922 0.420547 0.123 Uiso 1 1 calc R U . . .
H16B H 0.176554 0.703628 0.366163 0.123 Uiso 1 1 calc R U . . .
H16C H 0.189933 0.661295 0.395278 0.123 Uiso 1 1 calc R U . . .
C17 C 0.4926(15) 0.7336(6) 0.8051(11) 0.090(6) Uani 1 1 d . . . . .
H17 H 0.537504 0.750571 0.836135 0.108 Uiso 1 1 calc R U . . .
P1 P 0.250000 0.750000 1.000000 0.146(3) Uani 1 2 d S . P . .
F1 F 0.1954(11) 0.7869(5) 0.9890(8) 0.146(3) Uani 1 1 d . . . . .
F2 F 0.3389(11) 0.7721(5) 1.0152(9) 0.146(3) Uani 1 1 d . . . . .
F3 F 0.2178(11) 0.7461(5) 0.9056(9) 0.146(3) Uani 1 1 d . . . . .
N8 N 0.000000 0.8825(11) 1.000000 0.144(7) Uani 1 2 d S T P . .
C18 C 0.138(6) 0.881(2) 0.982(3) 0.144(7) Uani 0.5 1 d . . P B -1
H18A H 0.104492 0.861942 0.942201 0.216 Uiso 0.5 1 calc R U P B -1
H18B H 0.198178 0.872489 1.013340 0.216 Uiso 0.5 1 calc R U P B -1
H18C H 0.137230 0.904017 0.953726 0.216 Uiso 0.5 1 calc R U P B -1
C19 C 0.106(5) 0.8862(19) 1.028(3) 0.144(7) Uani 0.5 1 d . . P B -1
H19A H 0.123485 0.911575 1.050071 0.173 Uiso 0.5 1 calc R U P B -1
H19B H 0.135891 0.869046 1.074748 0.173 Uiso 0.5 1 calc R U P B -1
C20 C -0.119(6) 0.885(2) 1.055(3) 0.144(7) Uani 0.5 1 d . . P B -1
H20A H -0.155072 0.905552 1.021277 0.216 Uiso 0.5 1 calc R U P B -1
H20B H -0.114508 0.887428 1.110523 0.216 Uiso 0.5 1 calc R U P B -1
H20C H -0.145302 0.861512 1.031473 0.216 Uiso 0.5 1 calc R U P B -1
C21 C -0.024(5) 0.888(2) 1.060(3) 0.144(7) Uani 0.5 1 d . . P B -1
H21A H -0.002342 0.913093 1.081265 0.173 Uiso 0.5 1 calc R U P B -1
H21B H 0.012643 0.870565 1.104029 0.173 Uiso 0.5 1 calc R U P B -1
C22 C -0.032(5) 0.9459(18) 0.927(3) 0.144(7) Uani 0.5 1 d . . P B -1
H22A H -0.026328 0.952854 0.980854 0.216 Uiso 0.5 1 calc R U P B -1
H22B H -0.078469 0.960230 0.884646 0.216 Uiso 0.5 1 calc R U P B -1
H22C H 0.023226 0.951051 0.924826 0.216 Uiso 0.5 1 calc R U P B -1
C23 C -0.051(5) 0.9067(19) 0.913(3) 0.144(7) Uani 0.5 1 d . . P B -1
H23A H -0.033292 0.897475 0.872260 0.173 Uiso 0.5 1 calc R U P B -1
H23B H -0.114750 0.903013 0.891489 0.173 Uiso 0.5 1 calc R U P B -1
C24 C 0.023(5) 0.8145(18) 1.030(3) 0.144(7) Uani 0.5 1 d . . P B -1
H24A H 0.013992 0.789187 1.008265 0.216 Uiso 0.5 1 calc R U P B -1
H24B H 0.002429 0.816186 1.072138 0.216 Uiso 0.5 1 calc R U P B -1
H24C H 0.084956 0.820547 1.054271 0.216 Uiso 0.5 1 calc R U P B -1
C25 C -0.033(5) 0.844(2) 0.954(3) 0.144(7) Uani 0.5 1 d . . P B -1
H25A H -0.018012 0.841801 0.907965 0.173 Uiso 0.5 1 calc R U P B -1
H25B H -0.096614 0.841521 0.933594 0.173 Uiso 0.5 1 calc R U P B -1
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'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
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
N5 W1 N3 79.8(4) . .
N5 W1 N7 81.3(4) . .
N3 W1 N7 80.3(4) . .
N5 W1 S3 85.9(3) . .
N3 W1 S3 161.9(3) . .
N7 W1 S3 86.8(3) . .
N5 W1 S2 162.2(3) . .
N3 W1 S2 86.7(3) . .
N7 W1 S2 85.1(3) . .
S3 W1 S2 104.85(12) . .
N5 W1 S1 86.3(3) . .
N3 W1 S1 85.5(3) . .
N7 W1 S1 162.5(3) . .
S3 W1 S1 104.60(12) . .
S2 W1 S1 104.19(14) . .
N5 W1 Cu1 138.9(3) . .
N3 W1 Cu1 93.4(3) . .
N7 W1 Cu1 137.9(3) . .
S3 W1 Cu1 104.63(9) . .
S2 W1 Cu1 52.82(10) . .
S1 W1 Cu1 52.68(10) . .
N5 W1 Cu2 138.6(3) . .
N3 W1 Cu2 139.9(3) . .
N7 W1 Cu2 92.8(3) . .
S3 W1 Cu2 52.80(9) . .
S2 W1 Cu2 53.26(9) . .
S1 W1 Cu2 104.58(10) . .
Cu1 W1 Cu2 65.63(6) . .
N5 W1 Cu3 93.0(3) . 2_656
N3 W1 Cu3 138.4(3) . 2_656
N7 W1 Cu3 139.6(3) . 2_656
S3 W1 Cu3 52.80(9) . 2_656
S2 W1 Cu3 104.77(10) . 2_656
S1 W1 Cu3 53.00(9) . 2_656
Cu1 W1 Cu3 65.57(6) . 2_656
Cu2 W1 Cu3 65.47(6) . 2_656
C1 Cu1 S1 122.3(6) . .
N1 Cu1 S1 122.3(6) . .
C1 Cu1 S2 122.5(5) . .
N1 Cu1 S2 122.5(5) . .
S1 Cu1 S2 109.95(14) . .
C1 Cu1 W1 169.8(4) . .
N1 Cu1 W1 169.8(4) . .
S1 Cu1 W1 55.82(9) . .
S2 Cu1 W1 55.58(9) . .
C1 Cu1 Cu2 130.4(5) . .
N1 Cu1 Cu2 130.4(5) . .
S1 Cu1 Cu2 100.49(11) . .
S2 Cu1 Cu2 50.36(10) . .
W1 Cu1 Cu2 57.55(5) . .
N1 Cu1 Cu3 130.2(5) . 2_656
S1 Cu1 Cu3 50.29(10) . 2_656
S2 Cu1 Cu3 100.61(11) . 2_656
W1 Cu1 Cu3 57.76(5) . 2_656
Cu2 Cu1 Cu3 60.22(6) . 2_656
Cl1 Cu2 S3 121.02(16) . .
Cl1 Cu2 S2 122.08(16) . .
S3 Cu2 S2 108.71(13) . .
Cl1 Cu2 W1 164.07(15) . .
S3 Cu2 W1 55.02(8) . .
S2 Cu2 W1 54.98(9) . .
Cl1 Cu2 Cl2 88.18(13) . .
S3 Cu2 Cl2 100.70(12) . .
S2 Cu2 Cl2 110.88(13) . .
W1 Cu2 Cl2 107.60(7) . .
Cl1 Cu2 Cu1 135.67(15) . .
S3 Cu2 Cu1 99.26(11) . .
S2 Cu2 Cu1 49.47(11) . .
W1 Cu2 Cu1 56.82(5) . .
Cl2 Cu2 Cu1 65.22(7) . .
Cl1 Cu2 Cu3 134.33(12) . 2_656
S3 Cu2 Cu3 49.80(10) . 2_656
S2 Cu2 Cu3 99.66(12) . 2_656
W1 Cu2 Cu3 57.45(5) . 2_656
Cl2 Cu2 Cu3 57.84(7) . 2_656
Cu1 Cu2 Cu3 59.95(7) . 2_656
S3 Cu3 Cl1 121.90(16) 2_656 .
S3 Cu3 S1 108.54(13) 2_656 2_656
Cl1 Cu3 S1 121.22(15) . 2_656
S3 Cu3 W1 54.79(8) 2_656 2_656
Cl1 Cu3 W1 163.83(15) . 2_656
S1 Cu3 W1 55.03(9) 2_656 2_656
S3 Cu3 Cl2 101.03(12) 2_656 .
Cl1 Cu3 Cl2 88.35(12) . .
S1 Cu3 Cl2 110.76(13) 2_656 .
W1 Cu3 Cl2 107.75(7) 2_656 .
S3 Cu3 Cu1 99.01(11) 2_656 2_656
Cl1 Cu3 Cu1 135.41(15) . 2_656
S1 Cu3 Cu1 49.35(11) 2_656 2_656
W1 Cu3 Cu1 56.67(5) 2_656 2_656
Cl2 Cu3 Cu1 65.37(8) . 2_656
S3 Cu3 Cu2 49.62(9) 2_656 2_656
Cl1 Cu3 Cu2 135.40(12) . 2_656
S1 Cu3 Cu2 99.41(12) 2_656 2_656
W1 Cu3 Cu2 57.08(5) 2_656 2_656
Cl2 Cu3 Cu2 58.38(7) . 2_656
Cu1 Cu3 Cu2 59.83(7) 2_656 2_656
Cu1 S1 Cu3 80.36(13) . 2_656
Cu1 S1 W1 71.50(11) . .
Cu3 S1 W1 71.97(10) 2_656 .
Cu1 S2 Cu2 80.16(14) . .
Cu1 S2 W1 71.60(12) . .
Cu2 S2 W1 71.76(10) . .
Cu2 S3 Cu3 80.59(12) . 2_656
Cu2 S3 W1 72.18(10) . .
Cu3 S3 W1 72.41(10) 2_656 .
Cu2 Cl1 Cu3 90.26(15) . .
Cu3 Cl2 Cu3 102.79(16) . 2_656
Cu3 Cl2 Cu2 63.78(9) . 2_656
Cu3 Cl2 Cu2 70.77(10) 2_656 2_656
Cu3 Cl2 Cu2 70.77(10) . .
Cu3 Cl2 Cu2 63.78(9) 2_656 .
Cu2 Cl2 Cu2 103.65(16) 2_656 .
N2 B1 N6 109.7(11) . .
N2 B1 N4 108.9(12) . .
N6 B1 N4 105.4(10) . .
N2 B1 H1B 119.6 . .
N6 B1 H1B 109.4 . .
N4 B1 H1B 102.9 . .
C3 N2 N3 110.5(13) . .
C3 N2 B1 127.0(12) . .
N3 N2 B1 122.4(10) . .
N2 N3 C5 107.1(11) . .
N2 N3 W1 120.4(8) . .
C5 N3 W1 132.4(9) . .
C8 N4 N5 108.5(13) . .
C8 N4 B1 129.9(13) . .
N5 N4 B1 121.6(10) . .
C10 N5 N4 105.8(11) . .
C10 N5 W1 133.3(9) . .
N4 N5 W1 119.6(9) . .
C13 N6 N7 109.8(13) . .
C13 N6 B1 127.5(13) . .
N7 N6 B1 122.5(11) . .
C15 N7 N6 106.5(11) . .
C15 N7 W1 133.7(9) . .
N6 N7 W1 119.8(9) . .
N1 N1 Cu1 173.4(4) 6_565 .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C3 C4 106.1(14) . .
N2 C3 C2 121.5(18) . .
C4 C3 C2 131.5(19) . .
C3 C4 C5 109.5(15) . .
C3 C4 H4 125.3 . .
C5 C4 H4 125.3 . .
N3 C5 C4 106.8(14) . .
N3 C5 C6 128.1(12) . .
C4 C5 C6 125.0(14) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C17 C8 N4 109.3(15) . .
C17 C8 C7 131.4(18) . .
N4 C8 C7 119.3(19) . .
N5 C10 C17 109.4(16) . .
N5 C10 C11 125.8(13) . .
C17 C10 C11 124.8(16) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N6 C13 C14 108.5(14) . .
N6 C13 C12 122.3(18) . .
C14 C13 C12 129.2(16) . .
C13 C14 C15 105.2(14) . .
C13 C14 H14 127.4 . .
C15 C14 H14 127.4 . .
N7 C15 C14 110.1(14) . .
N7 C15 C16 126.8(12) . .
C14 C15 C16 123.1(14) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C8 C17 C10 107.0(17) . .
C8 C17 H17 126.5 . .
C10 C17 H17 126.5 . .
F3 P1 F3 180.0(12) . 7_567
F3 P1 F1 87.8(7) . 7_567
F3 P1 F1 92.2(7) 7_567 7_567
F3 P1 F1 92.2(7) . .
F3 P1 F1 87.8(7) 7_567 .
F1 P1 F1 180.0 7_567 .
F3 P1 F2 85.8(9) . 7_567
F3 P1 F2 94.2(9) 7_567 7_567
F1 P1 F2 93.9(9) 7_567 7_567
F1 P1 F2 86.1(9) . 7_567
F3 P1 F2 94.3(9) . .
F3 P1 F2 85.8(9) 7_567 .
F1 P1 F2 86.1(9) 7_567 .
F1 P1 F2 93.9(9) . .
F2 P1 F2 180.0 7_567 .
C21 N8 C25 113(5) . .
C21 N8 C23 118(4) . .
C25 N8 C23 92(3) . .
C21 N8 C19 115(4) . .
C25 N8 C19 109(4) . .
C23 N8 C19 107(4) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C18 C19 N8 123(6) . .
C18 C19 H19A 106.5 . .
N8 C19 H19A 106.5 . .
C18 C19 H19B 106.5 . .
N8 C19 H19B 106.5 . .
H19A C19 H19B 106.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N8 C21 C20 128(5) . .
N8 C21 H21A 105.2 . .
C20 C21 H21A 105.2 . .
N8 C21 H21B 105.2 . .
C20 C21 H21B 105.2 . .
H21A C21 H21B 105.9 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C22 C23 N8 111(5) . .
C22 C23 H23A 109.4 . .
N8 C23 H23A 109.4 . .
C22 C23 H23B 109.4 . .
N8 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N8 C25 C24 100(4) . .
N8 C25 H25A 111.7 . .
C24 C25 H25A 111.7 . .
N8 C25 H25B 111.7 . .
C24 C25 H25B 111.7 . .
H25A C25 H25B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N5 2.266(10) .
W1 N3 2.268(11) .
W1 N7 2.286(11) .
W1 S3 2.292(3) .
W1 S2 2.296(3) .
W1 S1 2.304(3) .
W1 Cu1 2.6412(19) .
W1 Cu2 2.663(2) .
W1 Cu3 2.674(2) 2_656
Cu1 C1 1.904(12) .
Cu1 N1 1.904(12) .
Cu1 S1 2.215(4) .
Cu1 S2 2.218(4) .
Cu1 Cu2 2.874(3) .
Cu1 Cu3 2.878(3) 2_656
Cu2 Cl1 2.226(4) .
Cu2 S3 2.228(3) .
Cu2 S2 2.247(4) .
Cu2 Cl2 2.739(3) .
Cu2 Cu3 2.885(3) 2_656
Cu3 S3 2.234(4) 2_656
Cu3 Cl1 2.237(4) .
Cu3 S1 2.246(4) 2_656
Cu3 Cl2 2.723(3) .
B1 N2 1.502(19) .
B1 N6 1.52(2) .
B1 N4 1.54(2) .
B1 H1B 1.1499 .
N2 C3 1.36(2) .
N2 N3 1.365(15) .
N3 C5 1.380(17) .
N4 C8 1.37(2) .
N4 N5 1.382(16) .
N5 C10 1.363(19) .
N6 C13 1.36(2) .
N6 N7 1.366(16) .
N7 C15 1.349(18) .
N1 N1 1.09(2) 6_565
C2 C3 1.54(3) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.37(3) .
C4 C5 1.38(2) .
C4 H4 0.9300 .
C5 C6 1.43(2) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.56(3) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C17 1.33(3) .
C10 C17 1.39(2) .
C10 C11 1.48(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.51(2) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.38(3) .
C14 C15 1.407(18) .
C14 H14 0.9300 .
C15 C16 1.50(2) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17 0.9300 .
P1 F3 1.535(14) .
P1 F3 1.535(14) 7_567
P1 F1 1.556(14) 7_567
P1 F1 1.556(14) .
P1 F2 1.60(2) 7_567
P1 F2 1.60(2) .
N8 C21 1.32(6) .
N8 C25 1.54(7) .
N8 C23 1.64(6) .
N8 C19 1.64(7) .
C18 C19 1.18(8) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.57(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.42(8) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.65(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
