#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:45:10 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564960.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_1564960
loop_
_publ_author_name
'Rotärmel, Thomas'
'Becker, Jonathan'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses and investigation of metal complexes with macrocyclic
 polythioether ligands.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              70
_journal_page_last               85
_journal_paper_doi               10.1039/d1fd00062d
_journal_volume                  234
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C34 H40 B Cu S4'
_chemical_formula_weight         651.25
_chemical_name_common            '[CuI(14-S₄)]BPh4'
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.7164(11)
_cell_length_b                   10.7164(11)
_cell_length_c                   47.139(7)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.19
_cell_volume                     4688.2(10)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            151798
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_min         2.194
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
 Flack x determined using 2927 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7451
_refine_ls_number_restraints     1803
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0400
_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)+(0.0564P)²+2.7774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6426
_reflns_number_total             7451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1fd00062d2.cif
_cod_data_source_block           D21040
_cod_depositor_comments
'Adding full bibliography for 1564950--1564960.cif.'
_cod_original_cell_volume        4688.3(12)
_cod_database_code               1564960
_shelx_shelxl_version_number     2018/3
_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   0.750
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
Cu1 Cu 1.04139(7) 0.00003(8) 0.44967(2) 0.04484(18) Uani 1 1 d . . . . .
S1 S 0.8811(14) -0.0136(12) 0.48450(18) 0.053(2) Uani 0.484(4) 1 d D U P A 1
S2 S 1.0962(16) -0.1764(16) 0.4558(3) 0.053(3) Uani 0.484(4) 1 d D U P A 1
S3 S 1.2645(15) 0.1796(17) 0.4419(3) 0.041(3) Uani 0.484(4) 1 d D U P A 1
S4 S 0.8959(13) -0.0021(11) 0.41517(18) 0.0458(17) Uani 0.484(4) 1 d D U P A 1
C1 C 0.8455(15) -0.1662(15) 0.5020(3) 0.066(3) Uani 0.484(4) 1 d D U P A 1
H1A H 0.787738 -0.175983 0.519147 0.079 Uiso 0.484(4) 1 calc R U P A 1
H1B H 0.787141 -0.250373 0.489672 0.079 Uiso 0.484(4) 1 calc R U P A 1
C2 C 0.9786(14) -0.1666(13) 0.5106(2) 0.057(3) Uani 0.484(4) 1 d D U P A 1
H2A H 1.054753 -0.064496 0.512714 0.068 Uiso 0.484(4) 1 calc R U P A 1
H2B H 0.960476 -0.209610 0.529830 0.068 Uiso 0.484(4) 1 calc R U P A 1
C3 C 1.0412(18) -0.2370(19) 0.4939(3) 0.063(3) Uani 0.484(4) 1 d D U P A 1
H3A H 0.970790 -0.341592 0.493620 0.076 Uiso 0.484(4) 1 calc R U P A 1
H3B H 1.127559 -0.224222 0.504122 0.076 Uiso 0.484(4) 1 calc R U P A 1
C4 C 1.286(2) -0.055(2) 0.4593(3) 0.052(3) Uani 0.484(4) 1 d D U P A 1
H4A H 1.304111 -0.017690 0.479019 0.062 Uiso 0.484(4) 1 calc R U P A 1
H4B H 1.335445 -0.110892 0.456827 0.062 Uiso 0.484(4) 1 calc R U P A 1
C5 C 1.349(2) 0.064(2) 0.4409(5) 0.070(5) Uani 0.484(4) 1 d D U P A 1
H5A H 1.343468 0.028024 0.421248 0.084 Uiso 0.484(4) 1 calc R U P A 1
H5B H 1.452697 0.123459 0.445765 0.084 Uiso 0.484(4) 1 calc R U P A 1
C6 C 1.2843(19) 0.247(2) 0.4074(4) 0.073(5) Uani 0.484(4) 1 d D U P A 1
H6A H 1.310194 0.349048 0.408623 0.088 Uiso 0.484(4) 1 calc R U P A 1
H6B H 1.366542 0.243950 0.398475 0.088 Uiso 0.484(4) 1 calc R U P A 1
C7 C 1.1571(18) 0.171(3) 0.3880(4) 0.073(4) Uani 0.484(4) 1 d D U P A 1
H7A H 1.135740 0.070594 0.385718 0.088 Uiso 0.484(4) 1 calc R U P A 1
H7B H 1.185369 0.217816 0.369191 0.088 Uiso 0.484(4) 1 calc R U P A 1
C8 C 1.0134(15) 0.1668(14) 0.3971(3) 0.062(3) Uani 0.484(4) 1 d D U P A 1
H8A H 0.964184 0.175805 0.380147 0.074 Uiso 0.484(4) 1 calc R U P A 1
H8B H 1.035962 0.248655 0.409937 0.074 Uiso 0.484(4) 1 calc R U P A 1
C9 C 0.7844(18) 0.053(2) 0.4351(3) 0.055(3) Uani 0.484(4) 1 d D U P A 1
H9A H 0.843027 0.153977 0.441376 0.067 Uiso 0.484(4) 1 calc R U P A 1
H9B H 0.704646 0.043857 0.423093 0.067 Uiso 0.484(4) 1 calc R U P A 1
C10 C 0.724(2) -0.049(2) 0.4612(4) 0.061(3) Uani 0.484(4) 1 d D U P A 1
H10A H 0.672360 -0.151296 0.454957 0.073 Uiso 0.484(4) 1 calc R U P A 1
H10B H 0.655190 -0.030330 0.471786 0.073 Uiso 0.484(4) 1 calc R U P A 1
S1A S 0.9542(16) 0.0417(16) 0.4100(3) 0.087(4) Uani 0.261(4) 1 d D U P A 2
S2A S 0.909(2) -0.0362(18) 0.4880(4) 0.100(5) Uani 0.261(4) 1 d D U P A 2
S3A S 1.087(2) -0.193(2) 0.4614(4) 0.035(3) Uani 0.261(4) 1 d D U P A 2
S4A S 1.266(3) 0.183(2) 0.4406(5) 0.043(4) Uani 0.261(4) 1 d D U P A 2
C1A C 0.898(3) 0.150(2) 0.4270(5) 0.069(5) Uani 0.261(4) 1 d D U P A 2
H1AA H 0.977937 0.223692 0.438562 0.083 Uiso 0.261(4) 1 calc R U P A 2
H1AB H 0.870156 0.198949 0.412769 0.083 Uiso 0.261(4) 1 calc R U P A 2
C2A C 0.772(3) 0.056(4) 0.4456(6) 0.081(7) Uani 0.261(4) 1 d D U P A 2
H2AA H 0.760127 0.124994 0.457754 0.098 Uiso 0.261(4) 1 calc R U P A 2
H2AB H 0.688347 0.014017 0.432662 0.098 Uiso 0.261(4) 1 calc R U P A 2
C3A C 0.747(4) -0.061(4) 0.4646(9) 0.072(6) Uani 0.261(4) 1 d D U P A 2
H3AA H 0.714966 -0.148544 0.452943 0.086 Uiso 0.261(4) 1 calc R U P A 2
H3AB H 0.666949 -0.078519 0.477367 0.086 Uiso 0.261(4) 1 calc R U P A 2
C4A C 0.845(3) -0.228(3) 0.4893(6) 0.066(5) Uani 0.261(4) 1 d D U P A 2
H4AA H 0.774752 -0.273871 0.504949 0.079 Uiso 0.261(4) 1 calc R U P A 2
H4AB H 0.797463 -0.274597 0.471217 0.079 Uiso 0.261(4) 1 calc R U P A 2
C5A C 0.973(3) -0.241(3) 0.4941(6) 0.062(6) Uani 0.261(4) 1 d D U P A 2
H5AA H 0.942584 -0.340886 0.499732 0.074 Uiso 0.261(4) 1 calc R U P A 2
H5AB H 1.029931 -0.176124 0.509771 0.074 Uiso 0.261(4) 1 calc R U P A 2
C6A C 1.264(3) -0.084(4) 0.4726(5) 0.054(5) Uani 0.261(4) 1 d D U P A 2
H6AA H 1.266207 -0.010398 0.485692 0.065 Uiso 0.261(4) 1 calc R U P A 2
H6AB H 1.293099 -0.143733 0.483592 0.065 Uiso 0.261(4) 1 calc R U P A 2
C7A C 1.374(2) -0.007(3) 0.4495(5) 0.056(4) Uani 0.261(4) 1 d D U P A 2
H7AA H 1.387258 -0.080624 0.439318 0.067 Uiso 0.261(4) 1 calc R U P A 2
H7AB H 1.466774 0.058948 0.458804 0.067 Uiso 0.261(4) 1 calc R U P A 2
C8A C 1.346(3) 0.080(3) 0.4270(4) 0.043(4) Uani 0.261(4) 1 d D U P A 2
H8AA H 1.282036 0.013472 0.412207 0.051 Uiso 0.261(4) 1 calc R U P A 2
H8AB H 1.439011 0.147951 0.417774 0.051 Uiso 0.261(4) 1 calc R U P A 2
C9A C 1.238(3) 0.259(3) 0.4089(6) 0.050(5) Uani 0.261(4) 1 d D U P A 2
H9AA H 1.223617 0.339477 0.414729 0.059 Uiso 0.261(4) 1 calc R U P A 2
H9AB H 1.328482 0.301117 0.397747 0.059 Uiso 0.261(4) 1 calc R U P A 2
C10A C 1.118(3) 0.164(4) 0.3896(6) 0.070(6) Uani 0.261(4) 1 d D U P A 2
H10C H 1.146793 0.106647 0.377770 0.084 Uiso 0.261(4) 1 calc R U P A 2
H10D H 1.096255 0.224286 0.376804 0.084 Uiso 0.261(4) 1 calc R U P A 2
S1B S 0.903(2) 0.002(2) 0.4859(4) 0.057(4) Uani 0.254(4) 1 d D U P A 3
S2B S 1.078(2) -0.179(2) 0.4565(5) 0.024(2) Uani 0.254(4) 1 d D U P A 3
S3B S 1.287(3) 0.183(3) 0.4436(6) 0.059(5) Uani 0.254(4) 1 d D U P A 3
S4B S 0.897(3) 0.023(2) 0.4132(4) 0.047(4) Uani 0.254(4) 1 d D U P A 3
C1B C 0.791(3) -0.208(3) 0.4858(6) 0.066(5) Uani 0.254(4) 1 d D U P A 3
H1BA H 0.697040 -0.241903 0.495322 0.080 Uiso 0.254(4) 1 calc R U P A 3
H1BB H 0.773386 -0.245349 0.466170 0.080 Uiso 0.254(4) 1 calc R U P A 3
C2B C 0.883(3) -0.259(3) 0.5024(5) 0.071(5) Uani 0.254(4) 1 d D U P A 3
H2BA H 0.926625 -0.195831 0.519095 0.085 Uiso 0.254(4) 1 calc R U P A 3
H2BB H 0.818323 -0.357911 0.509631 0.085 Uiso 0.254(4) 1 calc R U P A 3
C3B C 0.994(4) -0.261(4) 0.4870(6) 0.063(3) Uani 0.254(4) 1 d D U P A 3
H3BA H 0.958194 -0.364695 0.483418 0.076 Uiso 0.254(4) 1 calc R U P A 3
H3BB H 1.073385 -0.231046 0.500889 0.076 Uiso 0.254(4) 1 calc R U P A 3
C4B C 1.273(5) -0.062(4) 0.4664(9) 0.052(3) Uani 0.254(4) 1 d D U P A 3
H4BA H 1.285016 -0.006924 0.483989 0.062 Uiso 0.254(4) 1 calc R U P A 3
H4BB H 1.322765 -0.118676 0.468445 0.062 Uiso 0.254(4) 1 calc R U P A 3
C5B C 1.333(3) 0.050(4) 0.4362(8) 0.046(6) Uani 0.254(4) 1 d D U P A 3
H5BA H 1.437851 0.093334 0.433570 0.055 Uiso 0.254(4) 1 calc R U P A 3
H5BB H 1.282886 -0.004720 0.418861 0.055 Uiso 0.254(4) 1 calc R U P A 3
C6B C 1.229(3) 0.193(3) 0.4017(5) 0.065(5) Uani 0.254(4) 1 d D U P A 3
H6BA H 1.317220 0.243847 0.389993 0.078 Uiso 0.254(4) 1 calc R U P A 3
H6BB H 1.170716 0.093857 0.394152 0.078 Uiso 0.254(4) 1 calc R U P A 3
C7B C 1.159(3) 0.256(3) 0.3998(6) 0.079(5) Uani 0.254(4) 1 d D U P A 3
H7BA H 1.141415 0.260478 0.379270 0.095 Uiso 0.254(4) 1 calc R U P A 3
H7BB H 1.225198 0.357039 0.405746 0.095 Uiso 0.254(4) 1 calc R U P A 3
C8B C 1.019(3) 0.214(2) 0.4140(5) 0.058(4) Uani 0.254(4) 1 d D U P A 3
H8BA H 0.973138 0.263638 0.404441 0.070 Uiso 0.254(4) 1 calc R U P A 3
H8BB H 1.037462 0.247241 0.433939 0.070 Uiso 0.254(4) 1 calc R U P A 3
C9B C 0.748(3) -0.013(3) 0.4354(6) 0.053(5) Uani 0.254(4) 1 d D U P A 3
H9BA H 0.701611 0.038267 0.427014 0.064 Uiso 0.254(4) 1 calc R U P A 3
H9BB H 0.677877 -0.117325 0.433718 0.064 Uiso 0.254(4) 1 calc R U P A 3
C10B C 0.764(3) 0.019(3) 0.4645(5) 0.059(5) Uani 0.254(4) 1 d D U P A 3
H10E H 0.669285 -0.043585 0.473575 0.070 Uiso 0.254(4) 1 calc R U P A 3
H10F H 0.784197 0.119581 0.466580 0.070 Uiso 0.254(4) 1 calc R U P A 3
C11 C 0.5107(5) 0.3789(4) 0.53066(8) 0.0304(8) Uani 1 1 d . . . . .
C12 C 0.5431(6) 0.5093(5) 0.54324(10) 0.0391(10) Uani 1 1 d . . . . .
H12 H 0.628458 0.558384 0.554265 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4565(6) 0.5707(5) 0.54040(11) 0.0456(11) Uani 1 1 d . . . . .
H13 H 0.482983 0.659710 0.549453 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3317(6) 0.5025(5) 0.52442(10) 0.0419(10) Uani 1 1 d . . . . .
H14 H 0.272377 0.544559 0.522293 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2943(5) 0.3720(5) 0.51155(9) 0.0349(9) Uani 1 1 d . . . . .
H15 H 0.209081 0.323922 0.500442 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3816(5) 0.3124(4) 0.51498(8) 0.0323(8) Uani 1 1 d . . . . .
H16 H 0.353143 0.222008 0.506328 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7150(5) 0.3486(4) 0.50419(9) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.8480(6) 0.3551(6) 0.50361(11) 0.0448(11) Uani 1 1 d . . . . .
H22 H 0.882487 0.334982 0.520585 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9331(6) 0.3897(7) 0.47923(13) 0.0539(13) Uani 1 1 d . . . . .
H23 H 1.023752 0.394060 0.479949 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8853(6) 0.4179(5) 0.45396(11) 0.0466(11) Uani 1 1 d . . . . .
H24 H 0.943007 0.442779 0.437342 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7529(6) 0.4091(6) 0.45341(11) 0.0458(11) Uani 1 1 d . . . . .
H25 H 0.717634 0.425894 0.436184 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6702(5) 0.3758(5) 0.47803(10) 0.0406(10) Uani 1 1 d . . . . .
H26 H 0.579483 0.371197 0.477087 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7148(5) 0.3665(5) 0.56183(9) 0.0316(8) Uani 1 1 d . . . . .
C32 C 0.8479(6) 0.4929(5) 0.56240(11) 0.0447(11) Uani 1 1 d . . . . .
H32 H 0.883018 0.547116 0.545410 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9322(6) 0.5434(6) 0.58695(13) 0.0534(13) Uani 1 1 d . . . . .
H33 H 1.022197 0.630560 0.586341 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8855(6) 0.4676(5) 0.61197(11) 0.0469(11) Uani 1 1 d . . . . .
H34 H 0.943826 0.500041 0.628515 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7528(6) 0.3442(5) 0.61261(10) 0.0448(10) Uani 1 1 d . . . . .
H35 H 0.717382 0.292635 0.629875 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6699(6) 0.2944(5) 0.58791(10) 0.0411(10) Uani 1 1 d . . . . .
H36 H 0.579215 0.208082 0.588839 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5111(4) 0.1321(4) 0.53531(8) 0.0300(8) Uani 1 1 d . . . . .
C42 C 0.5438(6) 0.0343(5) 0.52294(10) 0.0396(10) Uani 1 1 d . . . . .
H42 H 0.629662 0.070672 0.512055 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4573(6) -0.1141(5) 0.52568(11) 0.0450(11) Uani 1 1 d . . . . .
H43 H 0.483631 -0.176682 0.516582 0.054 Uiso 1 1 calc R U . . .
C44 C 0.3321(6) -0.1706(5) 0.54179(10) 0.0423(10) Uani 1 1 d . . . . .
H44 H 0.273223 -0.271825 0.544137 0.051 Uiso 1 1 calc R U . . .
C45 C 0.2944(5) -0.0778(5) 0.55432(9) 0.0349(9) Uani 1 1 d . . . . .
H45 H 0.208423 -0.114885 0.565177 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3821(5) 0.0695(4) 0.55104(8) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.353928 0.131357 0.559816 0.038 Uiso 1 1 calc R U . . .
B11 B 0.6145(5) 0.3074(5) 0.53295(12) 0.0298(8) Uani 1 1 d . . . . .
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'
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
_geom_angle_publ_flag
S2A Cu1 S1A 115.0(6) . . ?
S3 Cu1 S4 109.3(5) . . ?
S2A Cu1 S4A 128.4(8) . . ?
S1A Cu1 S4A 92.3(7) . . ?
S3 Cu1 S2 97.4(6) . . ?
S4 Cu1 S2 123.6(5) . . ?
S2B Cu1 S1B 107.8(7) . . ?
S3 Cu1 S1 127.6(6) . . ?
S4 Cu1 S1 91.3(3) . . ?
S2 Cu1 S1 110.5(4) . . ?
S2B Cu1 S3B 97.5(9) . . ?
S1B Cu1 S3B 122.6(10) . . ?
S2B Cu1 S4B 127.4(8) . . ?
S1B Cu1 S4B 94.7(8) . . ?
S3B Cu1 S4B 109.3(8) . . ?
S2A Cu1 S3A 93.0(7) . . ?
S1A Cu1 S3A 130.3(6) . . ?
S4A Cu1 S3A 101.5(7) . . ?
C1 S1 C10 109.9(10) . . ?
C1 S1 Cu1 102.0(7) . . ?
C10 S1 Cu1 99.2(7) . . ?
C4 S2 C3 101.8(11) . . ?
C4 S2 Cu1 94.5(9) . . ?
C3 S2 Cu1 103.9(9) . . ?
C6 S3 C5 104.4(13) . . ?
C6 S3 Cu1 111.5(8) . . ?
C5 S3 Cu1 95.7(9) . . ?
C8 S4 C9 99.2(9) . . ?
C8 S4 Cu1 101.3(7) . . ?
C9 S4 Cu1 100.7(6) . . ?
C2 C1 S1 112.5(10) . . ?
C2 C1 H1A 109.1 . . ?
S1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 122.9(12) . . ?
C3 C2 H2A 106.6 . . ?
C1 C2 H2A 106.6 . . ?
C3 C2 H2B 106.6 . . ?
C1 C2 H2B 106.6 . . ?
H2A C2 H2B 106.6 . . ?
C2 C3 S2 118.4(12) . . ?
C2 C3 H3A 107.7 . . ?
S2 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
S2 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C5 C4 S2 117.5(16) . . ?
C5 C4 H4A 107.9 . . ?
S2 C4 H4A 107.9 . . ?
C5 C4 H4B 107.9 . . ?
S2 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C4 C5 S3 114.0(17) . . ?
C4 C5 H5A 108.8 . . ?
S3 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
S3 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 S3 117.0(14) . . ?
C7 C6 H6A 108.0 . . ?
S3 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
S3 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 117.6(17) . . ?
C6 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
C8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 S4 109.7(12) . . ?
C7 C8 H8A 109.7 . . ?
S4 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
S4 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 S4 106.9(12) . . ?
C10 C9 H9A 110.3 . . ?
S4 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
S4 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 S1 107.5(12) . . ?
C9 C10 H10A 110.2 . . ?
S1 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
S1 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C1A S1A C10A 106.7(17) . . ?
C1A S1A Cu1 93.7(9) . . ?
C10A S1A Cu1 103.6(12) . . ?
C4A S2A C3A 93.4(15) . . ?
C4A S2A Cu1 94.1(10) . . ?
C3A S2A Cu1 90.5(14) . . ?
C6A S3A C5A 106.2(15) . . ?
C6A S3A Cu1 96.4(14) . . ?
C5A S3A Cu1 91.9(12) . . ?
C9A S4A C8A 102.6(15) . . ?
C9A S4A Cu1 101.7(14) . . ?
C8A S4A Cu1 99.5(12) . . ?
C2A C1A S1A 108.8(18) . . ?
C2A C1A H1AA 109.9 . . ?
S1A C1A H1AA 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
S1A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
C3A C2A C1A 131(3) . . ?
C3A C2A H2AA 104.6 . . ?
C1A C2A H2AA 104.6 . . ?
C3A C2A H2AB 104.6 . . ?
C1A C2A H2AB 104.6 . . ?
H2AA C2A H2AB 105.7 . . ?
C2A C3A S2A 118(2) . . ?
C2A C3A H3AA 107.9 . . ?
S2A C3A H3AA 107.9 . . ?
C2A C3A H3AB 107.9 . . ?
S2A C3A H3AB 107.9 . . ?
H3AA C3A H3AB 107.2 . . ?
C5A C4A S2A 105.8(19) . . ?
C5A C4A H4AA 110.6 . . ?
S2A C4A H4AA 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
S2A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
C4A C5A S3A 111.5(19) . . ?
C4A C5A H5AA 109.3 . . ?
S3A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
S3A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 108.0 . . ?
C7A C6A S3A 116.0(18) . . ?
C7A C6A H6AA 108.3 . . ?
S3A C6A H6AA 108.3 . . ?
C7A C6A H6AB 108.3 . . ?
S3A C6A H6AB 108.3 . . ?
H6AA C6A H6AB 107.4 . . ?
C6A C7A C8A 119.4(17) . . ?
C6A C7A H7AA 107.5 . . ?
C8A C7A H7AA 107.5 . . ?
C6A C7A H7AB 107.5 . . ?
C8A C7A H7AB 107.5 . . ?
H7AA C7A H7AB 107.0 . . ?
C7A C8A S4A 114.8(16) . . ?
C7A C8A H8AA 108.6 . . ?
S4A C8A H8AA 108.6 . . ?
C7A C8A H8AB 108.6 . . ?
S4A C8A H8AB 108.6 . . ?
H8AA C8A H8AB 107.5 . . ?
C10A C9A S4A 119(2) . . ?
C10A C9A H9AA 107.6 . . ?
S4A C9A H9AA 107.6 . . ?
C10A C9A H9AB 107.6 . . ?
S4A C9A H9AB 107.6 . . ?
H9AA C9A H9AB 107.0 . . ?
C9A C10A S1A 110.9(19) . . ?
C9A C10A H10C 109.5 . . ?
S1A C10A H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
S1A C10A H10D 109.5 . . ?
H10C C10A H10D 108.0 . . ?
C10B S1B C1B 92.7(15) . . ?
C10B S1B Cu1 98.7(11) . . ?
C1B S1B Cu1 90.9(12) . . ?
C3B S2B C4B 105(2) . . ?
C3B S2B Cu1 107.5(14) . . ?
C4B S2B Cu1 94.6(16) . . ?
C5B S3B C6B 94(2) . . ?
C5B S3B Cu1 89.9(17) . . ?
C6B S3B Cu1 85.6(12) . . ?
C9B S4B C8B 107.2(17) . . ?
C9B S4B Cu1 96.3(11) . . ?
C8B S4B Cu1 87.9(12) . . ?
C2B C1B S1B 106(2) . . ?
C2B C1B H1BA 110.6 . . ?
S1B C1B H1BA 110.6 . . ?
C2B C1B H1BB 110.6 . . ?
S1B C1B H1BB 110.6 . . ?
H1BA C1B H1BB 108.7 . . ?
C3B C2B C1B 116(2) . . ?
C3B C2B H2BA 108.3 . . ?
C1B C2B H2BA 108.3 . . ?
C3B C2B H2BB 108.3 . . ?
C1B C2B H2BB 108.3 . . ?
H2BA C2B H2BB 107.4 . . ?
C2B C3B S2B 132(3) . . ?
C2B C3B H3BA 104.2 . . ?
S2B C3B H3BA 104.2 . . ?
C2B C3B H3BB 104.2 . . ?
S2B C3B H3BB 104.2 . . ?
H3BA C3B H3BB 105.5 . . ?
C5B C4B S2B 99(2) . . ?
C5B C4B H4BA 112.0 . . ?
S2B C4B H4BA 112.0 . . ?
C5B C4B H4BB 112.0 . . ?
S2B C4B H4BB 112.0 . . ?
H4BA C4B H4BB 109.6 . . ?
S3B C5B C4B 104(3) . . ?
S3B C5B H5BA 111.0 . . ?
C4B C5B H5BA 111.0 . . ?
S3B C5B H5BB 111.0 . . ?
C4B C5B H5BB 111.0 . . ?
H5BA C5B H5BB 109.0 . . ?
C7B C6B S3B 112(2) . . ?
C7B C6B H6BA 109.2 . . ?
S3B C6B H6BA 109.2 . . ?
C7B C6B H6BB 109.2 . . ?
S3B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C6B C7B C8B 126(2) . . ?
C6B C7B H7BA 105.7 . . ?
C8B C7B H7BA 105.7 . . ?
C6B C7B H7BB 105.7 . . ?
C8B C7B H7BB 105.7 . . ?
H7BA C7B H7BB 106.2 . . ?
C7B C8B S4B 113(2) . . ?
C7B C8B H8BA 109.1 . . ?
S4B C8B H8BA 109.1 . . ?
C7B C8B H8BB 109.1 . . ?
S4B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.8 . . ?
C10B C9B S4B 122(2) . . ?
C10B C9B H9BA 106.7 . . ?
S4B C9B H9BA 106.7 . . ?
C10B C9B H9BB 106.7 . . ?
S4B C9B H9BB 106.7 . . ?
H9BA C9B H9BB 106.6 . . ?
C9B C10B S1B 120(2) . . ?
C9B C10B H10E 107.3 . . ?
S1B C10B H10E 107.3 . . ?
C9B C10B H10F 107.3 . . ?
S1B C10B H10F 107.3 . . ?
H10E C10B H10F 106.9 . . ?
C12 C11 C16 114.9(4) . . ?
C12 C11 B11 123.6(4) . . ?
C16 C11 B11 121.5(4) . . ?
C13 C12 C11 123.0(4) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 123.3(4) . . ?
C15 C16 H16 118.4 . . ?
C11 C16 H16 118.4 . . ?
C22 C21 C26 114.8(4) . . ?
C22 C21 B11 123.0(4) . . ?
C26 C21 B11 122.1(4) . . ?
C21 C22 C23 123.0(5) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 123.0(5) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
C32 C31 C36 114.9(4) . . ?
C32 C31 B11 122.9(4) . . ?
C36 C31 B11 122.2(4) . . ?
C31 C32 C33 122.8(5) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 122.8(5) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C42 C41 C46 114.8(4) . . ?
C42 C41 B11 123.7(4) . . ?
C46 C41 B11 121.5(4) . . ?
C41 C42 C43 123.3(4) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 123.2(4) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C41 B11 C11 108.2(3) . . ?
C41 B11 C21 109.8(4) . . ?
C11 B11 C21 109.0(4) . . ?
C41 B11 C31 108.7(4) . . ?
C11 B11 C31 109.8(4) . . ?
C21 B11 C31 111.2(3) . . ?
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 S2B 2.17(2) . ?
Cu1 S2A 2.211(16) . ?
Cu1 S3 2.226(15) . ?
Cu1 S1A 2.233(15) . ?
Cu1 S4 2.245(11) . ?
Cu1 S4A 2.26(3) . ?
Cu1 S2 2.260(17) . ?
Cu1 S1B 2.267(19) . ?
Cu1 S1 2.327(12) . ?
Cu1 S3B 2.38(3) . ?
Cu1 S4B 2.41(2) . ?
Cu1 S3A 2.42(2) . ?
S1 C1 1.696(16) . ?
S1 C10 1.885(18) . ?
S2 C4 1.79(2) . ?
S2 C3 1.90(2) . ?
S3 C6 1.75(2) . ?
S3 C5 1.87(3) . ?
S4 C8 1.818(16) . ?
S4 C9 1.830(19) . ?
C1 C2 1.485(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.47(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.40(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.50(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.58(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.56(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S1A C1A 1.74(2) . ?
S1A C10A 1.85(2) . ?
S2A C4A 1.81(3) . ?
S2A C3A 1.95(3) . ?
S3A C6A 1.73(3) . ?
S3A C5A 1.87(3) . ?
S4A C9A 1.80(3) . ?
S4A C8A 1.81(2) . ?
C1A C2A 1.50(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.45(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.46(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.51(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.54(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.49(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
S1B C10B 1.88(2) . ?
S1B C1B 1.95(4) . ?
S2B C3B 1.69(4) . ?
S2B C4B 1.88(5) . ?
S3B C5B 1.76(5) . ?
S3B C6B 2.09(4) . ?
S4B C9B 1.78(4) . ?
S4B C8B 1.80(3) . ?
C1B C2B 1.56(4) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.40(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.77(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.25(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.49(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.40(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C11 C12 1.392(6) . ?
C11 C16 1.408(6) . ?
C11 B11 1.640(7) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.392(7) . ?
C21 C26 1.405(6) . ?
C21 B11 1.648(7) . ?
C22 C23 1.397(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.392(7) . ?
C31 C36 1.403(6) . ?
C31 B11 1.652(7) . ?
C32 C33 1.400(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.389(6) . ?
C41 C46 1.408(6) . ?
C41 B11 1.639(7) . ?
C42 C43 1.390(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
