#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:16:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216603.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_7216603
loop_
_publ_author_name
'Holmes, Kathryn E.'
'Kelly, Paul F.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Structural diversity within the products of the reaction of Ph2SNH with
 copper(ii) tetrafluoroborate
;
_journal_issue                   90
_journal_name_full               CrystEngComm
_journal_page_first              545
_journal_page_last               547
_journal_paper_doi               10.1039/b209185m
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C50 H47 B2 Cu F8 N5 S4'
_chemical_formula_weight         1083.33
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   'geom except NH coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.880(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6815(5)
_cell_length_b                   10.1490(3)
_cell_length_c                   35.2706(11)
_cell_measurement_reflns_used    18801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.32
_cell_volume                     5177.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            44873
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12548
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+4.0615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                9970
_reflns_number_total             12548
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b209185m.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7216603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.0000 0.28324(4) 0.2500 0.02712(10) Uani 1 2 d S . .
N1 N 0.05036(16) 0.1462(2) 0.22087(6) 0.0341(5) Uani 1 1 d . . .
H1A H 0.039(2) 0.071(4) 0.2212(9) 0.051 Uiso 1 1 d . . .
S1 S 0.13051(4) 0.17121(6) 0.196229(17) 0.03381(14) Uani 1 1 d . . .
C1 C 0.22648(19) 0.0699(4) 0.21495(8) 0.0485(7) Uani 1 1 d . . .
C2 C 0.2206(3) -0.0651(4) 0.21381(9) 0.0625(10) Uani 1 1 d . . .
H2 H 0.1668 -0.1079 0.2007 0.075 Uiso 1 1 calc R . .
C3 C 0.2964(4) -0.1383(6) 0.23267(11) 0.0989(19) Uani 1 1 d . . .
H3 H 0.2946 -0.2319 0.2322 0.119 Uiso 1 1 calc R . .
C4 C 0.3733(4) -0.0737(9) 0.25177(14) 0.126(3) Uani 1 1 d . . .
H4 H 0.4242 -0.1234 0.2646 0.151 Uiso 1 1 calc R . .
C5 C 0.3774(3) 0.0593(9) 0.25253(13) 0.119(3) Uani 1 1 d . . .
H5 H 0.4315 0.1012 0.2658 0.143 Uiso 1 1 calc R . .
C6 C 0.3042(2) 0.1365(6) 0.23438(10) 0.0782(13) Uani 1 1 d . . .
H6 H 0.3069 0.2300 0.2351 0.094 Uiso 1 1 calc R . .
C7 C 0.09391(16) 0.1033(2) 0.14922(7) 0.0300(5) Uani 1 1 d . . .
C8 C 0.15609(18) 0.0953(3) 0.12372(7) 0.0368(6) Uani 1 1 d . . .
H8 H 0.2200 0.1121 0.1322 0.044 Uiso 1 1 calc R . .
C9 C 0.1233(2) 0.0626(3) 0.08566(7) 0.0413(6) Uani 1 1 d . . .
H9 H 0.1653 0.0550 0.0681 0.050 Uiso 1 1 calc R . .
C10 C 0.0302(2) 0.0409(3) 0.07316(8) 0.0469(7) Uani 1 1 d . . .
H10 H 0.0083 0.0198 0.0469 0.056 Uiso 1 1 calc R . .
C11 C -0.0310(2) 0.0498(3) 0.09874(9) 0.0493(7) Uani 1 1 d . . .
H11 H -0.0951 0.0359 0.0900 0.059 Uiso 1 1 calc R . .
C12 C 0.00060(18) 0.0790(3) 0.13718(8) 0.0380(6) Uani 1 1 d . . .
H12 H -0.0411 0.0823 0.1550 0.046 Uiso 1 1 calc R . .
N2 N -0.0071(2) 0.4200(2) 0.21035(6) 0.0432(6) Uani 1 1 d . . .
H2A H -0.013(3) 0.498(4) 0.2162(11) 0.065 Uiso 1 1 d . . .
S2 S -0.04510(5) 0.38506(6) 0.166381(17) 0.03636(15) Uani 1 1 d . . .
C13 C 0.00014(18) 0.5026(3) 0.13674(7) 0.0358(5) Uani 1 1 d . . .
C14 C 0.0394(2) 0.4540(3) 0.10659(8) 0.0503(8) Uani 1 1 d . . .
H14 H 0.0396 0.3622 0.1014 0.060 Uiso 1 1 calc R . .
C15 C 0.0789(2) 0.5443(4) 0.08393(8) 0.0542(8) Uani 1 1 d . . .
H15 H 0.1058 0.5135 0.0629 0.065 Uiso 1 1 calc R . .
C16 C 0.0788(2) 0.6757(4) 0.09183(9) 0.0513(8) Uani 1 1 d . . .
H16 H 0.1057 0.7360 0.0763 0.062 Uiso 1 1 calc R . .
C17 C 0.0401(3) 0.7216(3) 0.12210(9) 0.0561(8) Uani 1 1 d . . .
H17 H 0.0407 0.8133 0.1275 0.067 Uiso 1 1 calc R . .
C18 C 0.0000(2) 0.6347(3) 0.14489(8) 0.0458(7) Uani 1 1 d . . .
H18 H -0.0270 0.6664 0.1658 0.055 Uiso 1 1 calc R . .
C19 C -0.1674(2) 0.4174(3) 0.15510(8) 0.0428(6) Uani 1 1 d . . .
C20 C -0.2150(3) 0.4545(3) 0.18414(11) 0.0574(8) Uani 1 1 d . . .
H20 H -0.1825 0.4741 0.2092 0.069 Uiso 1 1 calc R . .
C21 C -0.3103(3) 0.4624(4) 0.17604(16) 0.0797(13) Uani 1 1 d . . .
H21 H -0.3439 0.4889 0.1955 0.096 Uiso 1 1 calc R . .
C22 C -0.3565(3) 0.4324(4) 0.14002(18) 0.0862(15) Uani 1 1 d . . .
H22 H -0.4221 0.4365 0.1350 0.103 Uiso 1 1 calc R . .
C23 C -0.3096(3) 0.3960(4) 0.11079(13) 0.0734(12) Uani 1 1 d . . .
H23 H -0.3429 0.3771 0.0858 0.088 Uiso 1 1 calc R . .
C24 C -0.2131(2) 0.3871(3) 0.11813(10) 0.0545(8) Uani 1 1 d . . .
H24 H -0.1798 0.3612 0.0985 0.065 Uiso 1 1 calc R . .
Cu2 Cu 0.5000 0.0000 0.0000 0.03137(11) Uani 1 2 d S . .
N3 N 0.43762(16) -0.0388(3) 0.04406(6) 0.0425(6) Uani 1 1 d . . .
H3A H 0.381(3) -0.058(4) 0.0405(10) 0.064 Uiso 1 1 d . . .
S3 S 0.47288(4) 0.01004(8) 0.087133(17) 0.03901(16) Uani 1 1 d . . .
C25 C 0.40492(17) 0.1486(3) 0.09760(7) 0.0369(6) Uani 1 1 d . . .
C26 C 0.34490(19) 0.2086(3) 0.06817(8) 0.0434(6) Uani 1 1 d . . .
H26 H 0.3366 0.1742 0.0428 0.052 Uiso 1 1 calc R . .
C27 C 0.2973(2) 0.3192(3) 0.07629(9) 0.0526(7) Uani 1 1 d . . .
H27 H 0.2548 0.3599 0.0564 0.063 Uiso 1 1 calc R . .
C28 C 0.3105(2) 0.3714(3) 0.11290(10) 0.0572(8) Uani 1 1 d . . .
H28 H 0.2777 0.4483 0.1180 0.069 Uiso 1 1 calc R . .
C29 C 0.3714(2) 0.3121(3) 0.14231(10) 0.0568(8) Uani 1 1 d . . .
H29 H 0.3801 0.3477 0.1676 0.068 Uiso 1 1 calc R . .
C30 C 0.4195(2) 0.2006(3) 0.13470(8) 0.0470(7) Uani 1 1 d . . .
H30 H 0.4621 0.1600 0.1546 0.056 Uiso 1 1 calc R . .
C31 C 0.43813(17) -0.1107(3) 0.11877(7) 0.0370(6) Uani 1 1 d . . .
C32 C 0.34675(19) -0.1511(3) 0.11526(8) 0.0432(6) Uani 1 1 d . . .
H32 H 0.2999 -0.1100 0.0972 0.052 Uiso 1 1 calc R . .
C33 C 0.3249(2) -0.2521(3) 0.13843(9) 0.0507(7) Uani 1 1 d . . .
H33 H 0.2626 -0.2803 0.1364 0.061 Uiso 1 1 calc R . .
C34 C 0.3938(2) -0.3124(3) 0.16460(8) 0.0504(7) Uani 1 1 d . . .
H34 H 0.3783 -0.3825 0.1802 0.060 Uiso 1 1 calc R . .
C35 C 0.4840(2) -0.2713(3) 0.16817(8) 0.0518(8) Uani 1 1 d . . .
H35 H 0.5306 -0.3128 0.1863 0.062 Uiso 1 1 calc R . .
C36 C 0.5072(2) -0.1689(3) 0.14529(8) 0.0462(7) Uani 1 1 d . . .
H36 H 0.5694 -0.1393 0.1478 0.055 Uiso 1 1 calc R . .
N4 N 0.62348(14) -0.0184(2) 0.03267(6) 0.0331(5) Uani 1 1 d . . .
H4A H 0.664(2) 0.024(3) 0.0303(10) 0.050 Uiso 1 1 d . . .
S4 S 0.65119(4) -0.14661(6) 0.057870(16) 0.02894(13) Uani 1 1 d . . .
C37 C 0.71372(15) -0.0983(2) 0.10410(6) 0.0283(5) Uani 1 1 d . . .
C38 C 0.71369(17) 0.0318(3) 0.11524(7) 0.0337(5) Uani 1 1 d . . .
H38 H 0.6880 0.0978 0.0975 0.040 Uiso 1 1 calc R . .
C39 C 0.75199(18) 0.0652(3) 0.15306(7) 0.0390(6) Uani 1 1 d . . .
H39 H 0.7522 0.1544 0.1612 0.047 Uiso 1 1 calc R . .
C40 C 0.78972(18) -0.0318(3) 0.17872(7) 0.0416(6) Uani 1 1 d . . .
H40 H 0.8155 -0.0089 0.2044 0.050 Uiso 1 1 calc R . .
C41 C 0.78998(19) -0.1613(3) 0.16705(7) 0.0418(6) Uani 1 1 d . . .
H41 H 0.8166 -0.2270 0.1847 0.050 Uiso 1 1 calc R . .
C42 C 0.75174(17) -0.1969(3) 0.12965(7) 0.0358(5) Uani 1 1 d . . .
H42 H 0.7515 -0.2863 0.1216 0.043 Uiso 1 1 calc R . .
C43 C 0.73948(18) -0.2385(3) 0.04058(7) 0.0351(5) Uani 1 1 d . . .
C44 C 0.81663(18) -0.1778(3) 0.03096(8) 0.0459(7) Uani 1 1 d . . .
H44 H 0.8238 -0.0848 0.0326 0.055 Uiso 1 1 calc R . .
C45 C 0.8836(2) -0.2570(5) 0.01874(9) 0.0662(11) Uani 1 1 d . . .
H45 H 0.9370 -0.2186 0.0115 0.079 Uiso 1 1 calc R . .
C46 C 0.8712(3) -0.3936(5) 0.01728(10) 0.0796(15) Uani 1 1 d . . .
H46 H 0.9178 -0.4479 0.0098 0.095 Uiso 1 1 calc R . .
C47 C 0.7929(4) -0.4511(4) 0.02645(11) 0.0789(13) Uani 1 1 d . . .
H47 H 0.7852 -0.5440 0.0248 0.095 Uiso 1 1 calc R . .
C48 C 0.7260(3) -0.3741(3) 0.03803(9) 0.0557(8) Uani 1 1 d . . .
H48 H 0.6715 -0.4127 0.0442 0.067 Uiso 1 1 calc R . .
B1 B 0.8167(2) 0.1890(3) -0.00297(9) 0.0483(8) Uani 1 1 d DU . .
F1 F 0.78794(15) 0.1934(2) 0.03188(5) 0.0700(6) Uani 1 1 d DU A .
F2 F 0.90374(17) 0.1621(6) -0.00210(10) 0.098(2) Uani 0.697(6) 1 d PDU A 1
F3 F 0.7632(2) 0.0852(3) -0.02352(9) 0.0647(10) Uani 0.697(6) 1 d PDU A 1
F4 F 0.7885(3) 0.2992(3) -0.02559(10) 0.0836(14) Uani 0.697(6) 1 d PDU A 1
F2X F 0.8882(5) 0.2869(7) 0.0037(2) 0.078(3) Uani 0.303(6) 1 d PDU A 2
F3X F 0.8706(7) 0.0752(6) -0.0057(3) 0.087(3) Uani 0.303(6) 1 d PDU A 2
F4X F 0.7588(5) 0.2151(13) -0.0327(2) 0.147(7) Uani 0.303(6) 1 d PDU A 2
B2 B 0.0000 -0.2285(4) 0.2500 0.0384(9) Uani 1 2 d SU . .
F5 F -0.07682(15) -0.30807(18) 0.24181(6) 0.0650(5) Uani 1 1 d U . .
F6 F 0.00438(15) -0.14706(17) 0.21829(5) 0.0620(5) Uani 1 1 d U . .
B3 B 0.5004(13) 0.4446(11) 0.2546(4) 0.072(3) Uani 0.50 1 d PDU B -1
F7 F 0.5045(11) 0.376(2) 0.2244(4) 0.162(6) Uani 0.50 1 d PDU B -1
F8 F 0.4481(5) 0.5522(7) 0.25265(17) 0.115(2) Uani 0.50 1 d PDU B -1
F9 F 0.6002(4) 0.4665(7) 0.26497(15) 0.0993(17) Uani 0.50 1 d PDU B -1
F10 F 0.4889(8) 0.371(2) 0.2851(3) 0.136(4) Uani 0.50 1 d PDU B -1
N5 N 0.4686(3) -0.3068(4) -0.01869(11) 0.0775(9) Uani 1 1 d . . .
C49 C 0.4509(2) -0.3453(4) 0.01000(11) 0.0590(8) Uani 1 1 d . . .
C50 C 0.4298(3) -0.3946(4) 0.04579(11) 0.0695(10) Uani 1 1 d . . .
H50A H 0.4396 -0.4901 0.0471 0.104 Uiso 1 1 calc R . .
H50B H 0.3651 -0.3751 0.0473 0.104 Uiso 1 1 calc R . .
H50C H 0.4702 -0.3521 0.0673 0.104 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'
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'
S S 0.1246 0.1234 '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 N1 88.92(12) . 2
N1 Cu1 N2 154.55(11) . 2
N1 Cu1 N2 96.17(9) 2 2
N1 Cu1 N2 96.17(9) . .
N1 Cu1 N2 154.55(11) 2 .
N2 Cu1 N2 89.88(13) 2 .
S1 N1 Cu1 123.68(13) . .
N1 S1 C1 108.46(13) . .
N1 S1 C7 108.08(12) . .
C1 S1 C7 102.34(13) . .
C2 C1 C6 122.6(3) . .
C2 C1 S1 121.6(3) . .
C6 C1 S1 115.5(3) . .
C1 C2 C3 118.2(4) . .
C4 C3 C2 119.7(6) . .
C5 C4 C3 121.0(5) . .
C4 C5 C6 121.6(6) . .
C5 C6 C1 116.9(5) . .
C12 C7 C8 121.1(2) . .
C12 C7 S1 118.43(18) . .
C8 C7 S1 119.70(19) . .
C9 C8 C7 118.9(2) . .
C10 C9 C8 120.5(2) . .
C9 C10 C11 120.1(3) . .
C10 C11 C12 120.4(3) . .
C7 C12 C11 119.0(2) . .
S2 N2 Cu1 120.22(13) . .
N2 S2 C13 108.50(13) . .
N2 S2 C19 110.10(14) . .
C13 S2 C19 101.87(12) . .
C18 C13 C14 121.6(3) . .
C18 C13 S2 121.1(2) . .
C14 C13 S2 117.2(2) . .
C13 C14 C15 118.1(3) . .
C16 C15 C14 120.5(3) . .
C15 C16 C17 120.3(3) . .
C16 C17 C18 120.5(3) . .
C13 C18 C17 118.9(3) . .
C20 C19 C24 121.8(3) . .
C20 C19 S2 119.7(3) . .
C24 C19 S2 117.9(2) . .
C21 C20 C19 118.9(4) . .
C22 C21 C20 120.1(4) . .
C21 C22 C23 121.4(4) . .
C22 C23 C24 119.8(4) . .
C19 C24 C23 118.0(4) . .
N3 Cu2 N3 180.00(11) 3_655 .
N3 Cu2 N4 91.44(9) 3_655 3_655
N3 Cu2 N4 88.56(9) . 3_655
N3 Cu2 N4 88.56(9) 3_655 .
N3 Cu2 N4 91.44(9) . .
N4 Cu2 N4 180.00(14) 3_655 .
S3 N3 Cu2 124.63(15) . .
N3 S3 C31 107.45(14) . .
N3 S3 C25 109.71(12) . .
C31 S3 C25 100.36(12) . .
C26 C25 C30 120.9(3) . .
C26 C25 S3 119.7(2) . .
C30 C25 S3 119.2(2) . .
C27 C26 C25 118.9(3) . .
C26 C27 C28 120.9(3) . .
C27 C28 C29 120.2(3) . .
C30 C29 C28 119.7(3) . .
C29 C30 C25 119.4(3) . .
C32 C31 C36 121.2(3) . .
C32 C31 S3 121.4(2) . .
C36 C31 S3 117.2(2) . .
C33 C32 C31 119.0(3) . .
C32 C33 C34 120.3(3) . .
C35 C34 C33 120.5(3) . .
C34 C35 C36 120.1(3) . .
C31 C36 C35 119.0(3) . .
S4 N4 Cu2 121.54(13) . .
N4 S4 C43 111.57(12) . .
N4 S4 C37 109.02(12) . .
C43 S4 C37 99.47(11) . .
C38 C37 C42 121.5(2) . .
C38 C37 S4 119.71(18) . .
C42 C37 S4 118.36(19) . .
C37 C38 C39 119.0(2) . .
C40 C39 C38 120.1(3) . .
C41 C40 C39 120.2(2) . .
C40 C41 C42 120.7(2) . .
C41 C42 C37 118.5(3) . .
C44 C43 C48 122.6(3) . .
C44 C43 S4 121.6(2) . .
C48 C43 S4 115.8(2) . .
C43 C44 C45 118.0(3) . .
C44 C45 C46 119.3(4) . .
C47 C46 C45 121.3(3) . .
C48 C47 C46 119.9(4) . .
C47 C48 C43 118.9(4) . .
F4X B1 F2 125.7(5) . .
F4X B1 F1 118.2(5) . .
F2 B1 F1 116.1(3) . .
F4X B1 F4 42.5(6) . .
F2 B1 F4 112.0(3) . .
F1 B1 F4 112.4(3) . .
F4X B1 F3X 114.9(5) . .
F2 B1 F3X 43.2(4) . .
F1 B1 F3X 110.6(4) . .
F4 B1 F3X 137.0(4) . .
F4X B1 F3 60.1(6) . .
F2 B1 F3 108.0(3) . .
F1 B1 F3 104.6(2) . .
F4 B1 F3 102.5(3) . .
F3X B1 F3 68.3(4) . .
F4X B1 F2X 111.1(6) . .
F2 B1 F2X 56.9(3) . .
F1 B1 F2X 99.3(4) . .
F4 B1 F2X 71.0(4) . .
F3X B1 F2X 100.1(4) . .
F3 B1 F2X 155.9(4) . .
F5 B2 F5 108.2(3) . 2
F5 B2 F6 109.06(11) . .
F5 B2 F6 111.44(13) 2 .
F5 B2 F6 111.44(13) . 2
F5 B2 F6 109.06(11) 2 2
F6 B2 F6 107.7(3) . 2
F7 B3 F8 120.7(16) . .
F7 B3 F10 113.4(10) . .
F8 B3 F10 110.2(14) . .
F7 B3 F9 95.9(13) . .
F8 B3 F9 115.6(11) . .
F10 B3 F9 98.1(11) . .
N5 C49 C50 179.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.949(2) .
Cu1 N1 1.949(2) 2
Cu1 N2 1.960(2) 2
Cu1 N2 1.960(2) .
N1 S1 1.599(2) .
S1 C1 1.778(3) .
S1 C7 1.791(2) .
C1 C2 1.373(5) .
C1 C6 1.400(5) .
C2 C3 1.407(5) .
C3 C4 1.377(9) .
C4 C5 1.351(10) .
C5 C6 1.393(7) .
C7 C12 1.385(3) .
C7 C8 1.389(3) .
C8 C9 1.387(4) .
C9 C10 1.379(4) .
C10 C11 1.382(4) .
C11 C12 1.387(4) .
N2 S2 1.595(2) .
S2 C13 1.787(3) .
S2 C19 1.801(3) .
C13 C18 1.372(4) .
C13 C14 1.384(4) .
C14 C15 1.405(4) .
C15 C16 1.363(5) .
C16 C17 1.374(5) .
C17 C18 1.389(4) .
C19 C20 1.388(4) .
C19 C24 1.395(4) .
C20 C21 1.382(6) .
C21 C22 1.368(7) .
C22 C23 1.383(7) .
C23 C24 1.399(5) .
Cu2 N3 1.974(2) 3_655
Cu2 N3 1.974(2) .
Cu2 N4 1.983(2) 3_655
Cu2 N4 1.983(2) .
N3 S3 1.598(2) .
S3 C31 1.790(3) .
S3 C25 1.799(3) .
C25 C26 1.383(4) .
C25 C30 1.393(4) .
C26 C27 1.378(4) .
C27 C28 1.378(5) .
C28 C29 1.386(5) .
C29 C30 1.384(5) .
C31 C32 1.388(4) .
C31 C36 1.388(4) .
C32 C33 1.382(4) .
C33 C34 1.388(4) .
C34 C35 1.374(5) .
C35 C36 1.394(4) .
N4 S4 1.589(2) .
S4 C43 1.787(3) .
S4 C37 1.797(2) .
C37 C38 1.377(4) .
C37 C42 1.397(3) .
C38 C39 1.397(3) .
C39 C40 1.387(4) .
C40 C41 1.378(4) .
C41 C42 1.390(4) .
C43 C44 1.382(4) .
C43 C48 1.391(4) .
C44 C45 1.394(4) .
C45 C46 1.398(6) .
C46 C47 1.377(7) .
C47 C48 1.370(5) .
B1 F4X 1.261(6) .
B1 F2 1.301(4) .
B1 F1 1.367(3) .
B1 F4 1.395(4) .
B1 F3X 1.412(6) .
B1 F3 1.434(4) .
B1 F2X 1.435(5) .
B2 F5 1.377(3) .
B2 F5 1.377(3) 2
B2 F6 1.401(3) .
B2 F6 1.401(3) 2
B3 F7 1.280(12) .
B3 F8 1.330(12) .
B3 F10 1.345(13) .
B3 F9 1.465(18) .
N5 C49 1.155(5) .
C49 C50 1.440(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A F6 0.79(4) 2.27(4) 3.050(3) 177(3) .
N2 H2A F5 0.83(4) 2.42(4) 3.208(3) 160(4) 1_565
N3 H3A F3 0.84(4) 2.12(4) 2.951(4) 171(4) 3_655
N3 H3A F4X 0.84(4) 2.58(4) 3.359(11) 155(3) 3_655
N4 H4A F1 0.75(3) 2.50(3) 3.236(3) 169(3) .
