#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203288.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_7203288
loop_
_publ_author_name
'Holmes, Kathryn E.'
'Kelly, Paul F.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New observations of structural diversity in copper(ii) complexes of
 diphenylsulfimide
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              391
_journal_paper_doi               10.1039/b601230b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C52 H52 B2 Cu F8 N5 O0.5 S4'
_chemical_formula_weight         1120.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7430(6)
_cell_length_b                   20.5911(7)
_cell_length_c                   30.9059(11)
_cell_measurement_reflns_used    12119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.32
_cell_volume                     10655.0(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.510
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0594
_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)+(0.0875P)²+5.6162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                5920
_reflns_number_total             9392
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b601230b.txt
_cod_data_source_block           (3)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C52 H52 B2 Cu F8 N5 O0.50 S4'
_cod_database_code               7203288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73952(3) 0.35125(3) 0.164204(14) 0.04161(18) Uani 1 1 d . . .
N1 N 0.7732(2) 0.3634(3) 0.22509(12) 0.0864(18) Uani 1 1 d D . .
H1A H 0.823(2) 0.362(3) 0.232(2) 0.130 Uiso 1 1 d D . .
S1 S 0.71195(7) 0.34969(10) 0.26386(4) 0.0801(6) Uani 1 1 d . . .
C1 C 0.7308(3) 0.2727(4) 0.28698(18) 0.089(2) Uani 1 1 d . . .
C2 C 0.6893(4) 0.2551(4) 0.3249(2) 0.094(2) Uani 1 1 d . . .
H2 H 0.6526 0.2848 0.3375 0.113 Uiso 1 1 calc R . .
C3 C 0.7008(5) 0.1970(5) 0.3437(3) 0.127(3) Uani 1 1 d . . .
H3 H 0.6728 0.1850 0.3692 0.153 Uiso 1 1 calc R . .
C4 C 0.7552(7) 0.1550(4) 0.3244(4) 0.144(4) Uani 1 1 d . . .
H4 H 0.7655 0.1140 0.3373 0.172 Uiso 1 1 calc R . .
C5 C 0.7943(5) 0.1719(5) 0.2867(3) 0.133(4) Uani 1 1 d . . .
H5 H 0.8299 0.1419 0.2736 0.160 Uiso 1 1 calc R . .
C6 C 0.7828(4) 0.2304(5) 0.2684(2) 0.103(3) Uani 1 1 d . . .
H6 H 0.8107 0.2420 0.2428 0.123 Uiso 1 1 calc R . .
C7 C 0.7410(2) 0.3974(3) 0.30906(13) 0.0559(13) Uani 1 1 d . . .
C8 C 0.8165(3) 0.3921(3) 0.32682(15) 0.0609(14) Uani 1 1 d . . .
H8 H 0.8545 0.3630 0.3148 0.073 Uiso 1 1 calc R . .
C9 C 0.8360(3) 0.4297(3) 0.36237(17) 0.0703(15) Uani 1 1 d . . .
H9 H 0.8877 0.4265 0.3748 0.084 Uiso 1 1 calc R . .
C10 C 0.7808(4) 0.4716(3) 0.37972(18) 0.0759(16) Uani 1 1 d . . .
H10 H 0.7942 0.4967 0.4045 0.091 Uiso 1 1 calc R . .
C11 C 0.7067(4) 0.4772(3) 0.3615(2) 0.0807(18) Uani 1 1 d . . .
H11 H 0.6688 0.5064 0.3735 0.097 Uiso 1 1 calc R . .
C12 C 0.6867(3) 0.4402(3) 0.32564(17) 0.0743(17) Uani 1 1 d . . .
H12 H 0.6356 0.4446 0.3126 0.089 Uiso 1 1 calc R . .
N2 N 0.85125(19) 0.35119(17) 0.14633(10) 0.0394(8) Uani 1 1 d D . .
H2A H 0.885(2) 0.354(2) 0.1673(12) 0.059 Uiso 1 1 d D . .
S2 S 0.88580(6) 0.36093(5) 0.09880(3) 0.0366(3) Uani 1 1 d . . .
C13 C 0.9393(2) 0.4372(2) 0.09723(12) 0.0386(9) Uani 1 1 d . . .
C14 C 0.9837(2) 0.4532(2) 0.06083(13) 0.0453(10) Uani 1 1 d . . .
H14 H 0.9859 0.4245 0.0368 0.054 Uiso 1 1 calc R . .
C15 C 1.0247(3) 0.5114(2) 0.05996(16) 0.0561(13) Uani 1 1 d . . .
H15 H 1.0550 0.5228 0.0351 0.067 Uiso 1 1 calc R . .
C16 C 1.0220(3) 0.5528(2) 0.0948(2) 0.0676(15) Uani 1 1 d . . .
H16 H 1.0506 0.5926 0.0941 0.081 Uiso 1 1 calc R . .
C17 C 0.9777(4) 0.5365(3) 0.1310(2) 0.0808(17) Uani 1 1 d . . .
H17 H 0.9762 0.5653 0.1550 0.097 Uiso 1 1 calc R . .
C18 C 0.9353(3) 0.4783(2) 0.13245(16) 0.0572(12) Uani 1 1 d . . .
H18 H 0.9043 0.4672 0.1571 0.069 Uiso 1 1 calc R . .
C19 C 0.9699(2) 0.30796(19) 0.09205(12) 0.0390(9) Uani 1 1 d . . .
C20 C 1.0215(3) 0.2956(2) 0.12591(15) 0.0592(13) Uani 1 1 d . . .
H20 H 1.0120 0.3148 0.1534 0.071 Uiso 1 1 calc R . .
C21 C 1.0864(3) 0.2559(3) 0.12014(18) 0.0678(14) Uani 1 1 d . . .
H21 H 1.1215 0.2477 0.1437 0.081 Uiso 1 1 calc R . .
C22 C 1.1007(3) 0.2281(2) 0.08093(17) 0.0614(13) Uani 1 1 d . . .
H22 H 1.1456 0.2005 0.0770 0.074 Uiso 1 1 calc R . .
C23 C 1.0507(4) 0.2401(3) 0.04769(17) 0.0751(16) Uani 1 1 d . . .
H23 H 1.0613 0.2212 0.0202 0.090 Uiso 1 1 calc R . .
C24 C 0.9836(3) 0.2796(2) 0.05266(14) 0.0596(13) Uani 1 1 d . . .
H24 H 0.9481 0.2867 0.0292 0.071 Uiso 1 1 calc R . .
N3 N 0.69717(19) 0.39156(18) 0.11028(11) 0.0423(8) Uani 1 1 d D . .
H3A H 0.716(3) 0.381(2) 0.0854(11) 0.064 Uiso 1 1 d D . .
S3 S 0.60695(6) 0.41594(6) 0.11266(3) 0.0445(3) Uani 1 1 d . . .
C25 C 0.5393(3) 0.3562(3) 0.09117(12) 0.0501(12) Uani 1 1 d . . .
C26 C 0.4590(3) 0.3680(3) 0.09536(16) 0.0779(18) Uani 1 1 d . . .
H26 H 0.4404 0.4078 0.1071 0.094 Uiso 1 1 calc R . .
C27 C 0.4065(5) 0.3215(6) 0.0823(2) 0.125(4) Uani 1 1 d . . .
H27 H 0.3508 0.3299 0.0841 0.149 Uiso 1 1 calc R . .
C28 C 0.4320(6) 0.2639(5) 0.0670(2) 0.120(4) Uani 1 1 d . . .
H28 H 0.3941 0.2318 0.0589 0.144 Uiso 1 1 calc R . .
C29 C 0.5135(5) 0.2510(3) 0.06275(17) 0.100(2) Uani 1 1 d . . .
H29 H 0.5316 0.2106 0.0517 0.120 Uiso 1 1 calc R . .
C30 C 0.5680(3) 0.2993(3) 0.07518(14) 0.0628(14) Uani 1 1 d . . .
H30 H 0.6239 0.2923 0.0725 0.075 Uiso 1 1 calc R . .
C31 C 0.5933(3) 0.4801(2) 0.07429(15) 0.0545(12) Uani 1 1 d . . .
C32 C 0.6119(3) 0.4741(3) 0.03223(18) 0.0737(16) Uani 1 1 d . . .
H32 H 0.6314 0.4342 0.0211 0.088 Uiso 1 1 calc R . .
C33 C 0.6017(3) 0.5289(3) 0.0047(2) 0.0856(19) Uani 1 1 d . . .
H33 H 0.6163 0.5267 -0.0250 0.103 Uiso 1 1 calc R . .
C34 C 0.5709(4) 0.5841(3) 0.0215(3) 0.0899(19) Uani 1 1 d . . .
H34 H 0.5622 0.6198 0.0026 0.108 Uiso 1 1 calc R . .
C35 C 0.5523(6) 0.5909(4) 0.0630(3) 0.131(3) Uani 1 1 d . . .
H35 H 0.5312 0.6307 0.0736 0.158 Uiso 1 1 calc R . .
C36 C 0.5644(5) 0.5384(3) 0.0904(2) 0.101(2) Uani 1 1 d . . .
H36 H 0.5529 0.5424 0.1203 0.121 Uiso 1 1 calc R . .
N5 N 0.6374(2) 0.3110(3) 0.17972(11) 0.0536(10) Uani 1 1 d D A .
H5A H 0.600(3) 0.331(2) 0.1944(16) 0.080 Uiso 1 1 d D . .
C49 C 0.6276(3) 0.2507(3) 0.17198(13) 0.0584(14) Uani 1 1 d . . .
C50 C 0.5512(4) 0.2162(3) 0.18405(18) 0.0715(15) Uani 1 1 d . A .
H50A H 0.5165 0.2461 0.2000 0.086 Uiso 1 1 calc R . .
H50B H 0.5637 0.1786 0.2022 0.086 Uiso 1 1 calc R . .
H50C H 0.5239 0.2017 0.1577 0.086 Uiso 1 1 calc R . .
N4 N 0.6958(3) 0.2297(2) 0.15124(17) 0.0466(13) Uani 0.732(4) 1 d PU A 1
S4 S 0.69518(12) 0.15221(9) 0.14121(6) 0.0549(7) Uani 0.732(4) 1 d PU A 1
N4X N 0.6525(8) 0.1823(7) 0.1533(4) 0.039(3) Uani 0.268(4) 1 d PU A 2
S4X S 0.7401(2) 0.20117(18) 0.13348(12) 0.0336(14) Uani 0.268(4) 1 d PU A 2
C37 C 0.7159(4) 0.1505(3) 0.08300(17) 0.0711(16) Uani 1 1 d . . .
C38 C 0.6954(4) 0.0922(3) 0.0666(2) 0.087(2) Uani 1 1 d . A .
H38 H 0.6796 0.0576 0.0850 0.104 Uiso 1 1 calc R . .
C39 C 0.6979(3) 0.0842(3) 0.0227(2) 0.089(2) Uani 1 1 d . . .
H39 H 0.6835 0.0436 0.0104 0.107 Uiso 1 1 calc R A .
C40 C 0.7211(4) 0.1340(4) -0.0035(2) 0.0827(19) Uani 1 1 d . A .
H40 H 0.7213 0.1283 -0.0340 0.099 Uiso 1 1 calc R . .
C41 C 0.7439(4) 0.1923(3) 0.0139(2) 0.0803(17) Uani 1 1 d . . .
H41 H 0.7611 0.2266 -0.0044 0.096 Uiso 1 1 calc R A .
C42 C 0.7420(3) 0.2008(3) 0.0577(2) 0.0749(17) Uani 1 1 d . A .
H42 H 0.7583 0.2408 0.0703 0.090 Uiso 1 1 calc R . .
C43 C 0.7939(5) 0.1321(4) 0.16199(19) 0.086(2) Uani 1 1 d . . .
C44 C 0.7901(4) 0.0705(5) 0.1779(2) 0.101(2) Uani 1 1 d . A .
H44 H 0.7429 0.0453 0.1748 0.122 Uiso 1 1 calc R . .
C45 C 0.8547(6) 0.0460(4) 0.1981(2) 0.106(2) Uani 1 1 d . . .
H45 H 0.8521 0.0033 0.2096 0.127 Uiso 1 1 calc R A .
C46 C 0.9217(5) 0.0795(4) 0.2023(2) 0.098(2) Uani 1 1 d . A .
H46 H 0.9664 0.0604 0.2163 0.117 Uiso 1 1 calc R . .
C47 C 0.9270(4) 0.1422(4) 0.1864(2) 0.094(2) Uani 1 1 d . . .
H47 H 0.9751 0.1664 0.1893 0.113 Uiso 1 1 calc R A .
C48 C 0.8600(5) 0.1697(3) 0.1659(2) 0.089(2) Uani 1 1 d . A .
H48 H 0.8611 0.2129 0.1553 0.107 Uiso 1 1 calc R . .
B1 B 1.0000 0.3307(6) 0.2500 0.074(3) Uani 1 2 d S . .
F1 F 1.0547(2) 0.2920(2) 0.22948(12) 0.1261(16) Uani 1 1 d . . .
F2 F 0.9613(2) 0.36839(19) 0.21993(10) 0.1001(12) Uani 1 1 d . . .
B2 B 0.2880(3) 0.1191(3) 0.01871(16) 0.0496(12) Uani 1 1 d DU . .
F3 F 0.23936(19) 0.14559(14) -0.01311(9) 0.0722(8) Uani 1 1 d DU B .
F4 F 0.2704(5) 0.0576(3) 0.0294(3) 0.128(4) Uani 0.663(8) 1 d PDU B 1
F5 F 0.3670(3) 0.1236(4) 0.0089(2) 0.101(3) Uani 0.663(8) 1 d PDU B 1
F6 F 0.2792(3) 0.1588(3) 0.05446(16) 0.087(2) Uani 0.663(8) 1 d PDU B 1
F4X F 0.3131(6) 0.0662(5) -0.0067(4) 0.091(4) Uani 0.337(8) 1 d PDU B 2
F5X F 0.3553(10) 0.1516(7) 0.0252(7) 0.156(9) Uani 0.337(8) 1 d PDU B 2
F6X F 0.2435(8) 0.0953(7) 0.0507(3) 0.109(5) Uani 0.337(8) 1 d PDU B 2
O1 O 1.0000 0.5557(4) 0.2500 0.121(2) Uani 1 2 d S . .
C51 C 1.0676(6) 0.5250(5) 0.2403(3) 0.130(3) Uani 1 1 d . . .
H51A H 1.0782 0.4945 0.2644 0.156 Uiso 1 1 calc R . .
H51B H 1.0563 0.4980 0.2145 0.156 Uiso 1 1 calc R . .
C52 C 1.1354(6) 0.5553(5) 0.2325(3) 0.176(5) Uani 1 1 d . . .
H52A H 1.1335 0.5747 0.2036 0.264 Uiso 1 1 calc R . .
H52B H 1.1796 0.5242 0.2340 0.264 Uiso 1 1 calc R . .
H52C H 1.1433 0.5895 0.2542 0.264 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'
O O 0.0106 0.0060 '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 N5 154.96(18) . . ?
N2 Cu1 N1 89.79(15) . . ?
N5 Cu1 N1 93.95(16) . . ?
N2 Cu1 N3 96.01(13) . . ?
N5 Cu1 N3 94.02(14) . . ?
N1 Cu1 N3 147.5(2) . . ?
S1 N1 Cu1 120.4(2) . . ?
N1 S1 C1 110.3(3) . . ?
N1 S1 C7 108.4(2) . . ?
C1 S1 C7 97.4(2) . . ?
C6 C1 C2 120.1(8) . . ?
C6 C1 S1 121.2(6) . . ?
C2 C1 S1 118.7(6) . . ?
C3 C2 C1 121.2(8) . . ?
C2 C3 C4 117.5(8) . . ?
C5 C4 C3 121.1(10) . . ?
C6 C5 C4 120.8(9) . . ?
C5 C6 C1 119.3(8) . . ?
C12 C7 C8 120.7(5) . . ?
C12 C7 S1 118.0(4) . . ?
C8 C7 S1 121.3(4) . . ?
C7 C8 C9 119.2(5) . . ?
C10 C9 C8 120.2(5) . . ?
C11 C10 C9 120.2(5) . . ?
C10 C11 C12 120.1(5) . . ?
C7 C12 C11 119.6(5) . . ?
S2 N2 Cu1 127.59(19) . . ?
N2 S2 C19 108.42(18) . . ?
N2 S2 C13 108.31(18) . . ?
C19 S2 C13 97.82(18) . . ?
C18 C13 C14 121.4(4) . . ?
C18 C13 S2 119.1(3) . . ?
C14 C13 S2 119.5(3) . . ?
C15 C14 C13 119.2(4) . . ?
C16 C15 C14 120.4(5) . . ?
C15 C16 C17 120.1(5) . . ?
C16 C17 C18 120.5(5) . . ?
C13 C18 C17 118.4(5) . . ?
C24 C19 C20 119.3(4) . . ?
C24 C19 S2 119.7(3) . . ?
C20 C19 S2 121.0(3) . . ?
C21 C20 C19 120.5(4) . . ?
C22 C21 C20 120.4(5) . . ?
C23 C22 C21 119.4(5) . . ?
C22 C23 C24 121.5(5) . . ?
C19 C24 C23 118.8(5) . . ?
S3 N3 Cu1 115.46(19) . . ?
N3 S3 C31 108.8(2) . . ?
N3 S3 C25 111.4(2) . . ?
C31 S3 C25 100.3(2) . . ?
C30 C25 C26 122.1(5) . . ?
C30 C25 S3 120.1(4) . . ?
C26 C25 S3 117.5(4) . . ?
C27 C26 C25 118.8(7) . . ?
C28 C27 C26 121.3(8) . . ?
C27 C28 C29 120.7(7) . . ?
C28 C29 C30 118.4(7) . . ?
C25 C30 C29 118.7(6) . . ?
C32 C31 C36 120.5(5) . . ?
C32 C31 S3 123.0(4) . . ?
C36 C31 S3 116.5(4) . . ?
C31 C32 C33 118.6(6) . . ?
C34 C33 C32 118.8(6) . . ?
C35 C34 C33 123.4(7) . . ?
C34 C35 C36 118.1(7) . . ?
C31 C36 C35 120.5(7) . . ?
C49 N5 Cu1 118.5(4) . . ?
N5 C49 N4 106.6(5) . . ?
N5 C49 C50 121.3(4) . . ?
N4 C49 C50 132.1(6) . . ?
N5 C49 N4X 154.7(7) . . ?
N4 C49 N4X 48.1(5) . . ?
C50 C49 N4X 84.0(6) . . ?
C49 N4 S4 113.0(4) . . ?
N4 S4 C43 98.6(3) . . ?
N4 S4 C37 101.8(3) . . ?
C43 S4 C37 99.8(3) . . ?
C49 N4X S4X 99.3(8) . . ?
N4X S4X C43 94.3(5) . . ?
N4X S4X C37 89.2(5) . . ?
C43 S4X C37 94.0(3) . . ?
C38 C37 C42 122.6(5) . . ?
C38 C37 S4 109.8(5) . . ?
C42 C37 S4 127.4(5) . . ?
C38 C37 S4X 147.6(5) . . ?
C42 C37 S4X 89.2(4) . . ?
S4 C37 S4X 39.81(16) . . ?
C37 C38 C39 118.2(6) . . ?
C40 C39 C38 120.6(6) . . ?
C39 C40 C41 120.2(6) . . ?
C42 C41 C40 119.8(6) . . ?
C41 C42 C37 118.5(5) . . ?
C48 C43 C44 122.5(6) . . ?
C48 C43 S4 130.0(6) . . ?
C44 C43 S4 107.3(7) . . ?
C48 C43 S4X 90.1(6) . . ?
C44 C43 S4X 147.4(7) . . ?
S4 C43 S4X 40.16(18) . . ?
C45 C44 C43 118.6(8) . . ?
C46 C45 C44 122.1(7) . . ?
C45 C46 C47 120.3(7) . . ?
C46 C47 C48 118.9(7) . . ?
C43 C48 C47 117.5(6) . . ?
F1 B1 F1 108.8(9) 3_755 . ?
F1 B1 F2 109.3(2) 3_755 3_755 ?
F1 B1 F2 109.0(3) . 3_755 ?
F1 B1 F2 109.0(3) 3_755 . ?
F1 B1 F2 109.3(2) . . ?
F2 B1 F2 111.3(9) 3_755 . ?
F5X B2 F6X 123.2(12) . . ?
F5X B2 F4 128.7(9) . . ?
F6X B2 F4 49.3(6) . . ?
F5X B2 F5 34.2(9) . . ?
F6X B2 F5 137.2(8) . . ?
F4 B2 F5 109.4(7) . . ?
F5X B2 F6 70.7(10) . . ?
F6X B2 F6 64.2(7) . . ?
F4 B2 F6 109.8(6) . . ?
F5 B2 F6 104.0(5) . . ?
F5X B2 F3 114.1(8) . . ?
F6X B2 F3 110.0(7) . . ?
F4 B2 F3 114.6(5) . . ?
F5 B2 F3 112.7(5) . . ?
F6 B2 F3 105.7(5) . . ?
F5X B2 F4X 102.8(11) . . ?
F6X B2 F4X 107.3(8) . . ?
F4 B2 F4X 58.1(6) . . ?
F5 B2 F4X 68.8(6) . . ?
F6 B2 F4X 159.4(7) . . ?
F3 B2 F4X 94.9(6) . . ?
C51 O1 C51 123.2(11) . 3_755 ?
C52 C51 O1 123.2(10) . . ?
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 1.951(3) . ?
Cu1 N5 1.960(4) . ?
Cu1 N1 1.980(4) . ?
Cu1 N3 1.992(3) . ?
N1 S1 1.602(4) . ?
S1 C1 1.767(8) . ?
S1 C7 1.775(5) . ?
C1 C6 1.359(9) . ?
C1 C2 1.410(8) . ?
C2 C3 1.343(11) . ?
C3 C4 1.389(12) . ?
C4 C5 1.381(12) . ?
C5 C6 1.344(12) . ?
C7 C12 1.367(7) . ?
C7 C8 1.381(6) . ?
C8 C9 1.383(7) . ?
C9 C10 1.373(7) . ?
C10 C11 1.367(8) . ?
C11 C12 1.386(8) . ?
N2 S2 1.591(3) . ?
S2 C19 1.793(4) . ?
S2 C13 1.809(4) . ?
C13 C18 1.380(6) . ?
C13 C14 1.388(5) . ?
C14 C15 1.381(6) . ?
C15 C16 1.375(7) . ?
C16 C17 1.383(8) . ?
C17 C18 1.395(7) . ?
C19 C24 1.370(6) . ?
C19 C20 1.380(6) . ?
C20 C21 1.372(6) . ?
C21 C22 1.361(7) . ?
C22 C23 1.349(7) . ?
C23 C24 1.394(7) . ?
N3 S3 1.594(3) . ?
S3 C31 1.790(5) . ?
S3 C25 1.798(5) . ?
C25 C30 1.361(7) . ?
C25 C26 1.372(7) . ?
C26 C27 1.359(10) . ?
C27 C28 1.346(12) . ?
C28 C29 1.397(12) . ?
C29 C30 1.403(7) . ?
C31 C32 1.342(7) . ?
C31 C36 1.387(7) . ?
C32 C33 1.424(8) . ?
C33 C34 1.351(9) . ?
C34 C35 1.327(10) . ?
C35 C36 1.388(9) . ?
N5 C49 1.277(7) . ?
C49 N4 1.379(7) . ?
C49 C50 1.509(7) . ?
C49 N4X 1.576(15) . ?
N4 S4 1.625(6) . ?
S4 C43 1.822(7) . ?
S4 C37 1.832(6) . ?
N4X S4X 1.637(14) . ?
S4X C43 1.900(8) . ?
S4X C37 1.920(7) . ?
C37 C38 1.348(8) . ?
C37 C42 1.370(8) . ?
C38 C39 1.365(9) . ?
C39 C40 1.364(9) . ?
C40 C41 1.370(9) . ?
C41 C42 1.364(8) . ?
C43 C48 1.356(10) . ?
C43 C44 1.362(10) . ?
C44 C45 1.346(10) . ?
C45 C46 1.323(10) . ?
C46 C47 1.384(10) . ?
C47 C48 1.406(10) . ?
B1 F1 1.370(8) 3_755 ?
B1 F1 1.370(8) . ?
B1 F2 1.373(7) 3_755 ?
B1 F2 1.373(7) . ?
B2 F5X 1.325(12) . ?
B2 F6X 1.332(10) . ?
B2 F4 1.340(7) . ?
B2 F5 1.360(8) . ?
B2 F6 1.383(7) . ?
B2 F3 1.389(6) . ?
B2 F4X 1.407(10) . ?
O1 C51 1.331(9) . ?
O1 C51 1.331(9) 3_755 ?
C51 C52 1.317(10) . ?
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 F2 0.86(3) 2.35(4) 3.155(5) 155(6) .
N2 H2A F2 0.86(3) 2.09(3) 2.948(4) 175(4) .
N3 H3A F3 0.86(3) 2.34(3) 3.178(4) 169(5) 4
