#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:15:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179404 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/01/4330115.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_4330115
loop_
_publ_author_name
'Bastian Feldscher'
'Hubert Theil'
'Anja Stammler'
'Hartmut Bögge'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. Thorsten. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Bioinspired Enhancement of Superexchange: From
 1,3,5-Trihydroxybenzene-Bridged to 1,3,5-Trimercaptobenzene-Bridged
 Trinuclear Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8652
_journal_page_last               8654
_journal_paper_doi               10.1021/ic301312v
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C69 H96 N6 O3 S3 Cu3 , 3(C H2 Cl2) , 6(C2 H3 N)'
_chemical_formula_sum            'C84 H120 Cl6 Cu3 N12 O3 S3'
_chemical_formula_weight         1845.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   24.936(4)
_cell_length_b                   24.936(4)
_cell_length_c                   40.088(8)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.83
_cell_measurement_theta_min      2.20
_cell_volume                     21587(7)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 v2009.11-0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'X8 PROSPECTOR ULTRA'
_diffrn_measurement_device_type  'three circle diffractometer'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'QuazarTM Montel Multilayer optics'
_diffrn_radiation_source         'I\mS Incoatec Microfocus Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            175349
_diffrn_reflns_theta_full        66.83
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       plate
_exptl_crystal_F_000             7752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 
 

Originally ca 1 CH2Cl2 and 5 MeCN molecules per complex were found but
did not refine properly due to severe disorder.
The electron count found by SQUEEZE after removal of the solvent
corresponds quite closely to 3 CH2Cl2 and 6 MeCN molecules, which are now
included in the sum formula and derived quantities.


;
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.046(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         25404
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+5.9040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                24301
_reflns_number_total             25404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301312v_si_002.cif
_cod_data_source_block           g2070
_cod_original_cell_volume        21588(6)
_cod_database_code               4330115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-y, x-y, z'
'-x+y, -x, 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
Cu1 Cu 0.388821(15) 0.421667(15) 0.450875(11) 0.03623(9) Uani 1 1 d .
Cu2 Cu 0.431470(17) 0.596447(16) 0.291019(9) 0.03475(8) Uani 1 1 d .
Cu3 Cu 0.638722(14) 0.753305(14) 0.433186(9) 0.02892(8) Uani 1 1 d .
S11 S 0.44125(3) 0.52221(3) 0.463899(15) 0.03555(13) Uani 1 1 d .
S21 S 0.37741(3) 0.54334(3) 0.336143(16) 0.03847(14) Uani 1 1 d .
S31 S 0.56340(3) 0.74427(3) 0.399115(16) 0.03522(13) Uani 1 1 d .
O12 O 0.42655(8) 0.40589(8) 0.48718(5) 0.0429(4) Uani 1 1 d .
O22 O 0.38671(9) 0.52446(8) 0.26530(4) 0.0401(4) Uani 1 1 d .
O32 O 0.69762(7) 0.81150(8) 0.40414(4) 0.0373(4) Uani 1 1 d .
N11 N 0.34182(9) 0.43286(9) 0.41638(6) 0.0335(4) Uani 1 1 d .
N12 N 0.33118(10) 0.32921(10) 0.44387(7) 0.0455(6) Uani 1 1 d .
N21 N 0.46995(9) 0.67421(9) 0.31448(5) 0.0337(4) Uani 1 1 d .
N22 N 0.46958(10) 0.64855(9) 0.24913(5) 0.0355(4) Uani 1 1 d .
N31 N 0.57944(8) 0.69956(9) 0.46583(5) 0.0284(4) Uani 1 1 d .
N32 N 0.70352(9) 0.77676(9) 0.46951(5) 0.0325(4) Uani 1 1 d .
C1 C 0.44548(10) 0.56616(10) 0.42949(6) 0.0287(5) Uani 1 1 d .
C2 C 0.40794(10) 0.54180(10) 0.40067(6) 0.0266(4) Uani 1 1 d .
C3 C 0.42013(10) 0.57945(10) 0.37170(6) 0.0267(4) Uani 1 1 d .
C4 C 0.46660(10) 0.64296(10) 0.37234(6) 0.0271(4) Uani 1 1 d .
C5 C 0.50299(10) 0.66718(9) 0.40190(6) 0.0258(4) Uani 1 1 d .
C6 C 0.49287(10) 0.63072(10) 0.43013(6) 0.0278(4) Uani 1 1 d .
C11 C 0.35386(10) 0.48050(10) 0.39923(6) 0.0284(5) Uani 1 1 d .
H11A H 0.3233 0.4752 0.3834 0.034 Uiso 1 1 calc R
C13 C 0.28154(10) 0.37557(10) 0.41186(7) 0.0330(5) Uani 1 1 d .
H13A H 0.2640 0.3759 0.3898 0.040 Uiso 1 1 calc R
H13B H 0.2521 0.3728 0.4292 0.040 Uiso 1 1 calc R
C14 C 0.29151(12) 0.32044(12) 0.41443(9) 0.0465(7) Uani 1 1 d .
H14A H 0.2508 0.2814 0.4169 0.056 Uiso 1 1 calc R
C15 C 0.32765(15) 0.31510(15) 0.38450(10) 0.0591(9) Uani 1 1 d .
H15A H 0.2993 0.2821 0.3690 0.071 Uiso 1 1 calc R
H15B H 0.3494 0.3547 0.3721 0.071 Uiso 1 1 calc R
C16 C 0.3727(3) 0.2996(4) 0.39944(14) 0.125(2) Uani 1 1 d .
H16A H 0.4155 0.3328 0.3945 0.150 Uiso 1 1 calc R
H16B H 0.3668 0.2605 0.3898 0.150 Uiso 1 1 calc R
C17 C 0.36292(13) 0.29271(13) 0.43627(11) 0.0591(9) Uani 1 1 d .
H17A H 0.4029 0.3099 0.4483 0.071 Uiso 1 1 calc R
H17B H 0.3365 0.2487 0.4425 0.071 Uiso 1 1 calc R
C19 C 0.29711(11) 0.31097(11) 0.47514(9) 0.0473(7) Uani 1 1 d .
H19A H 0.2614 0.2685 0.4727 0.057 Uiso 1 1 calc R
H19B H 0.2805 0.3390 0.4797 0.057 Uiso 1 1 calc R
C21 C 0.47878(10) 0.68586(11) 0.34562(7) 0.0325(5) Uani 1 1 d .
H21A H 0.4954 0.7280 0.3519 0.039 Uiso 1 1 calc R
C23 C 0.48559(12) 0.72625(10) 0.29108(6) 0.0350(5) Uani 1 1 d .
H23A H 0.5170 0.7659 0.3012 0.042 Uiso 1 1 calc R
H23B H 0.4482 0.7290 0.2860 0.042 Uiso 1 1 calc R
C24 C 0.51059(11) 0.71394(11) 0.25974(6) 0.0352(5) Uani 1 1 d .
H24A H 0.5128 0.7427 0.2417 0.042 Uiso 1 1 calc R
C25 C 0.57331(13) 0.71835(15) 0.26381(8) 0.0497(7) Uani 1 1 d .
H25A H 0.6073 0.7615 0.2607 0.060 Uiso 1 1 calc R
H25B H 0.5772 0.7038 0.2862 0.060 Uiso 1 1 calc R
C26 C 0.57459(18) 0.6766(2) 0.23683(16) 0.0987(18) Uani 1 1 d .
H26A H 0.5945 0.6534 0.2452 0.118 Uiso 1 1 calc R
H26B H 0.5979 0.7012 0.2172 0.118 Uiso 1 1 calc R
C27 C 0.50735(13) 0.63228(14) 0.22768(8) 0.0463(6) Uani 1 1 d .
H27A H 0.5000 0.6369 0.2039 0.056 Uiso 1 1 calc R
H27B H 0.4968 0.5889 0.2317 0.056 Uiso 1 1 calc R
C29 C 0.41265(12) 0.63924(11) 0.23180(7) 0.0355(5) Uani 1 1 d .
H29A H 0.4248 0.6697 0.2134 0.043 Uiso 1 1 calc R
H29B H 0.3872 0.6473 0.2477 0.043 Uiso 1 1 calc R
C31 C 0.52474(10) 0.65355(9) 0.46165(6) 0.0270(4) Uani 1 1 d .
H31A H 0.5029 0.6323 0.4812 0.032 Uiso 1 1 calc R
C33 C 0.60432(10) 0.71895(11) 0.49952(6) 0.0306(5) Uani 1 1 d .
H33A H 0.5810 0.6849 0.5156 0.037 Uiso 1 1 calc R
H33B H 0.6009 0.7552 0.5065 0.037 Uiso 1 1 calc R
C34 C 0.67185(10) 0.73561(11) 0.49864(6) 0.0317(5) Uani 1 1 d .
H34A H 0.6928 0.7575 0.5197 0.038 Uiso 1 1 calc R
C35 C 0.68144(13) 0.68103(13) 0.49349(8) 0.0426(6) Uani 1 1 d .
H35A H 0.6495 0.6501 0.4784 0.051 Uiso 1 1 calc R
H35B H 0.6798 0.6608 0.5150 0.051 Uiso 1 1 calc R
C36 C 0.74513(14) 0.70866(14) 0.47798(9) 0.0502(7) Uani 1 1 d .
H36A H 0.7461 0.6802 0.4611 0.060 Uiso 1 1 calc R
H36B H 0.7766 0.7166 0.4952 0.060 Uiso 1 1 calc R
C37 C 0.75767(11) 0.76917(12) 0.46171(8) 0.0392(6) Uani 1 1 d .
H37A H 0.7961 0.8044 0.4708 0.047 Uiso 1 1 calc R
H37B H 0.7623 0.7674 0.4373 0.047 Uiso 1 1 calc R
C39 C 0.72140(10) 0.84195(10) 0.47456(6) 0.0304(5) Uani 1 1 d .
H39A H 0.7455 0.8569 0.4955 0.036 Uiso 1 1 calc R
H39B H 0.6835 0.8449 0.4772 0.036 Uiso 1 1 calc R
C101 C 0.39769(13) 0.35952(12) 0.50910(8) 0.0430(6) Uani 1 1 d .
C102 C 0.33586(12) 0.31247(12) 0.50487(8) 0.0423(6) Uani 1 1 d .
C103 C 0.30697(13) 0.26742(13) 0.53004(11) 0.0608(10) Uani 1 1 d .
H10A H 0.2647 0.2369 0.5272 0.073 Uiso 1 1 calc R
C104 C 0.33568(13) 0.26537(13) 0.55756(11) 0.0664(11) Uani 1 1 d .
C105 C 0.39936(14) 0.31069(13) 0.56049(10) 0.0635(10) Uani 1 1 d .
H10B H 0.4211 0.3101 0.5798 0.076 Uiso 1 1 calc R
C106 C 0.43166(13) 0.35623(12) 0.53629(9) 0.0501(8) Uani 1 1 d .
C110 C 0.50093(13) 0.40142(13) 0.53947(9) 0.0513(8) Uani 1 1 d .
C111 C 0.52984(14) 0.38859(15) 0.57023(10) 0.0624(9) Uani 1 1 d .
H11B H 0.5228 0.3463 0.5690 0.094 Uiso 1 1 calc R
H11C H 0.5107 0.3933 0.5905 0.094 Uiso 1 1 calc R
H11D H 0.5745 0.4180 0.5707 0.094 Uiso 1 1 calc R
C112 C 0.51409(13) 0.46857(13) 0.54318(9) 0.0544(8) Uani 1 1 d .
H11E H 0.4965 0.4791 0.5241 0.082 Uiso 1 1 calc R
H11F H 0.5589 0.4970 0.5440 0.082 Uiso 1 1 calc R
H11G H 0.4952 0.4723 0.5638 0.082 Uiso 1 1 calc R
C113 C 0.53384(14) 0.39581(15) 0.50871(10) 0.0568(8) Uani 1 1 d .
H11H H 0.5251 0.3530 0.5066 0.085 Uiso 1 1 calc R
H11I H 0.5786 0.4236 0.5110 0.085 Uiso 1 1 calc R
H11J H 0.5189 0.4071 0.4888 0.085 Uiso 1 1 calc R
C120 C 0.30516(15) 0.21707(17) 0.58551(15) 0.0960(19) Uani 1 1 d .
C121 C 0.23394(15) 0.18626(17) 0.58380(13) 0.0790(13) Uani 1 1 d .
H12A H 0.2193 0.1654 0.5622 0.118 Uiso 1 1 calc R
H12B H 0.2219 0.2179 0.5863 0.118 Uiso 1 1 calc R
H12C H 0.2154 0.1558 0.6018 0.118 Uiso 1 1 calc R
C122 C 0.3208(2) 0.1661(2) 0.5816(2) 0.133(2) Uani 1 1 d U
H12D H 0.3087 0.1479 0.5593 0.199 Uiso 1 1 calc R
H12E H 0.2983 0.1340 0.5984 0.199 Uiso 1 1 calc R
H12F H 0.3654 0.1833 0.5846 0.199 Uiso 1 1 calc R
C123 C 0.3240(2) 0.2502(2) 0.62241(14) 0.106(2) Uani 1 1 d .
H12G H 0.3690 0.2709 0.6252 0.159 Uiso 1 1 calc R
H12H H 0.3038 0.2187 0.6398 0.159 Uiso 1 1 calc R
H12I H 0.3103 0.2808 0.6242 0.159 Uiso 1 1 calc R
C201 C 0.36354(11) 0.52189(12) 0.23533(6) 0.0333(5) Uani 1 1 d .
C202 C 0.37394(11) 0.57479(11) 0.21766(6) 0.0337(5) Uani 1 1 d .
C203 C 0.34934(12) 0.57004(12) 0.18629(6) 0.0356(5) Uani 1 1 d .
H20A H 0.3585 0.6069 0.1748 0.043 Uiso 1 1 calc R
C204 C 0.31240(12) 0.51451(12) 0.17116(6) 0.0357(5) Uani 1 1 d .
C205 C 0.30252(12) 0.46126(12) 0.18820(7) 0.0386(6) Uani 1 1 d .
H20B H 0.2773 0.4222 0.1779 0.046 Uiso 1 1 calc R
C206 C 0.32788(12) 0.46267(11) 0.21959(6) 0.0364(5) Uani 1 1 d .
C210 C 0.31841(13) 0.40369(12) 0.23640(6) 0.0387(6) Uani 1 1 d .
C211 C 0.27676(19) 0.34475(13) 0.21561(8) 0.0594(9) Uani 1 1 d .
H21B H 0.2357 0.3404 0.2129 0.089 Uiso 1 1 calc R
H21C H 0.2728 0.3083 0.2272 0.089 Uiso 1 1 calc R
H21D H 0.2955 0.3483 0.1936 0.089 Uiso 1 1 calc R
C212 C 0.28923(14) 0.39485(12) 0.27061(7) 0.0446(6) Uani 1 1 d .
H21E H 0.2485 0.3915 0.2684 0.067 Uiso 1 1 calc R
H21F H 0.3159 0.4304 0.2848 0.067 Uiso 1 1 calc R
H21G H 0.2844 0.3569 0.2807 0.067 Uiso 1 1 calc R
C213 C 0.38301(15) 0.40894(14) 0.24022(8) 0.0492(7) Uani 1 1 d .
H21H H 0.4103 0.4459 0.2533 0.074 Uiso 1 1 calc R
H21I H 0.4011 0.4122 0.2181 0.074 Uiso 1 1 calc R
H21J H 0.3783 0.3721 0.2516 0.074 Uiso 1 1 calc R
C220 C 0.28161(15) 0.50860(14) 0.13670(7) 0.0451(6) Uani 1 1 d .
C221 C 0.30830(14) 0.56986(15) 0.11940(7) 0.0480(7) Uani 1 1 d .
H22A H 0.2878 0.5644 0.0978 0.072 Uiso 1 1 calc R
H22B H 0.3528 0.5867 0.1159 0.072 Uiso 1 1 calc R
H22C H 0.3017 0.5986 0.1332 0.072 Uiso 1 1 calc R
C222 C 0.2877(2) 0.4631(2) 0.11457(9) 0.0786(12) Uani 1 1 d .
H22D H 0.2679 0.4603 0.0930 0.118 Uiso 1 1 calc R
H22E H 0.2676 0.4222 0.1252 0.118 Uiso 1 1 calc R
H22F H 0.3317 0.4770 0.1110 0.118 Uiso 1 1 calc R
C223 C 0.21300(16) 0.48382(19) 0.14295(9) 0.0660(10) Uani 1 1 d .
H22G H 0.1919 0.4794 0.1216 0.099 Uiso 1 1 calc R
H22H H 0.2078 0.5127 0.1573 0.099 Uiso 1 1 calc R
H22I H 0.1951 0.4434 0.1539 0.099 Uiso 1 1 calc R
C301 C 0.74524(10) 0.86600(11) 0.41243(6) 0.0314(5) Uani 1 1 d .
C302 C 0.75959(10) 0.88368(11) 0.44609(7) 0.0335(5) Uani 1 1 d .
C303 C 0.80949(11) 0.94183(11) 0.45417(8) 0.0413(6) Uani 1 1 d .
H30A H 0.8183 0.9532 0.4770 0.050 Uiso 1 1 calc R
C304 C 0.84658(12) 0.98338(12) 0.42982(9) 0.0477(7) Uani 1 1 d .
C305 C 0.83183(12) 0.96454(13) 0.39655(8) 0.0456(6) Uani 1 1 d .
H30B H 0.8559 0.9928 0.3795 0.055 Uiso 1 1 calc R
C306 C 0.78451(11) 0.90746(11) 0.38745(7) 0.0380(6) Uani 1 1 d .
C310 C 0.77322(13) 0.88699(14) 0.35062(7) 0.0462(6) Uani 1 1 d .
C311 C 0.82000(18) 0.93735(17) 0.32722(9) 0.0685(10) Uani 1 1 d .
H31B H 0.8112 0.9225 0.3041 0.103 Uiso 1 1 calc R
H31C H 0.8620 0.9469 0.3332 0.103 Uiso 1 1 calc R
H31D H 0.8167 0.9747 0.3294 0.103 Uiso 1 1 calc R
C312 C 0.70882(16) 0.87343(16) 0.33917(8) 0.0550(7) Uani 1 1 d .
H31E H 0.7027 0.8606 0.3157 0.082 Uiso 1 1 calc R
H31F H 0.7057 0.9109 0.3416 0.082 Uiso 1 1 calc R
H31G H 0.6770 0.8402 0.3529 0.082 Uiso 1 1 calc R
C313 C 0.78052(17) 0.83045(16) 0.34653(9) 0.0591(8) Uani 1 1 d .
H31H H 0.7734 0.8171 0.3232 0.089 Uiso 1 1 calc R
H31I H 0.7503 0.7969 0.3607 0.089 Uiso 1 1 calc R
H31J H 0.8225 0.8409 0.3531 0.089 Uiso 1 1 calc R
C320 C 0.90072(14) 1.04864(13) 0.43882(11) 0.0650(10) Uani 1 1 d .
C321 C 0.9322(4) 1.0418(4) 0.4706(2) 0.162(3) Uani 1 1 d .
H32A H 0.9667 1.0824 0.4770 0.243 Uiso 1 1 calc R
H32B H 0.9478 1.0134 0.4661 0.243 Uiso 1 1 calc R
H32C H 0.9020 1.0253 0.4888 0.243 Uiso 1 1 calc R
C322 C 0.8764(4) 1.0797(4) 0.4620(3) 0.169(3) Uani 1 1 d U
H32D H 0.9101 1.1211 0.4679 0.253 Uiso 1 1 calc R
H32E H 0.8600 1.0549 0.4823 0.253 Uiso 1 1 calc R
H32F H 0.8434 1.0832 0.4508 0.253 Uiso 1 1 calc R
C323 C 0.9519(2) 1.0699(3) 0.41542(17) 0.137(3) Uani 1 1 d U
H32G H 0.9849 1.1112 0.4220 0.206 Uiso 1 1 calc R
H32H H 0.9374 1.0718 0.3930 0.206 Uiso 1 1 calc R
H32I H 0.9678 1.0410 0.4155 0.206 Uiso 1 1 calc R
Cu4 Cu 0.533349(15) 0.783362(16) 0.570097(10) 0.03525(9) Uani 1 1 d .
S41 S 0.47008(3) 0.69021(3) 0.547955(19) 0.03786(14) Uani 1 1 d .
O42 O 0.58598(8) 0.75439(8) 0.58481(5) 0.0405(4) Uani 1 1 d .
N41 N 0.48711(9) 0.81891(9) 0.55027(5) 0.0329(4) Uani 1 1 d .
N42 N 0.59838(10) 0.87177(10) 0.58160(6) 0.0409(5) Uani 1 1 d .
C1B C 0.39611(10) 0.67988(10) 0.54518(6) 0.0289(5) Uani 1 1 d .
C2B C 0.38340(10) 0.72863(11) 0.54449(6) 0.0294(5) Uani 1 1 d .
C41 C 0.43126(11) 0.79357(11) 0.54151(6) 0.0329(5) Uani 1 1 d .
H41A H 0.4186 0.8201 0.5317 0.039 Uiso 1 1 calc R
C43 C 0.52830(12) 0.88544(12) 0.54417(7) 0.0390(6) Uani 1 1 d .
H43A H 0.5036 0.9063 0.5419 0.047 Uiso 1 1 calc R
H43B H 0.5518 0.8916 0.5232 0.047 Uiso 1 1 calc R
C44 C 0.57216(13) 0.91248(12) 0.57301(8) 0.0468(7) Uani 1 1 d .
H44A H 0.6063 0.9550 0.5673 0.056 Uiso 1 1 calc R
C45 C 0.54092(18) 0.9141(2) 0.60573(9) 0.0687(10) Uani 1 1 d .
H45A H 0.5447 0.9553 0.6087 0.082 Uiso 1 1 calc R
H45B H 0.4964 0.8825 0.6053 0.082 Uiso 1 1 calc R
C46 C 0.5733(3) 0.9009(3) 0.63443(12) 0.0995(17) Uani 1 1 d .
H46A H 0.5958 0.9378 0.6489 0.119 Uiso 1 1 calc R
H46B H 0.5429 0.8658 0.6482 0.119 Uiso 1 1 calc R
C47 C 0.61832(15) 0.88492(18) 0.61733(9) 0.0584(8) Uani 1 1 d .
H47A H 0.6613 0.9201 0.6190 0.070 Uiso 1 1 calc R
H47B H 0.6165 0.8482 0.6279 0.070 Uiso 1 1 calc R
C49 C 0.64875(12) 0.88036(11) 0.55908(7) 0.0402(6) Uani 1 1 d .
H49A H 0.6798 0.9250 0.5579 0.048 Uiso 1 1 calc R
H49B H 0.6316 0.8667 0.5364 0.048 Uiso 1 1 calc R
C401 C 0.64671(12) 0.78454(12) 0.58193(6) 0.0375(5) Uani 1 1 d .
C402 C 0.68075(11) 0.84518(11) 0.56976(7) 0.0374(5) Uani 1 1 d .
C403 C 0.74506(12) 0.87513(13) 0.56603(7) 0.0409(6) Uani 1 1 d .
H40A H 0.7663 0.9161 0.5575 0.049 Uiso 1 1 calc R
C404 C 0.77851(12) 0.84652(13) 0.57450(7) 0.0414(6) Uani 1 1 d .
C405 C 0.74477(13) 0.78602(14) 0.58792(7) 0.0427(6) Uani 1 1 d .
H40B H 0.7669 0.7658 0.5943 0.051 Uiso 1 1 calc R
C406 C 0.68048(12) 0.75441(13) 0.59233(7) 0.0384(6) Uani 1 1 d .
C410 C 0.64695(13) 0.69089(14) 0.60901(7) 0.0435(6) Uani 1 1 d .
C411 C 0.69007(14) 0.66753(15) 0.61794(9) 0.0531(7) Uani 1 1 d .
H41B H 0.7100 0.6638 0.5977 0.080 Uiso 1 1 calc R
H41C H 0.6666 0.6269 0.6286 0.080 Uiso 1 1 calc R
H41D H 0.7218 0.6966 0.6334 0.080 Uiso 1 1 calc R
C412 C 0.59634(14) 0.64284(13) 0.58626(8) 0.0470(7) Uani 1 1 d .
H41E H 0.6151 0.6390 0.5656 0.070 Uiso 1 1 calc R
H41F H 0.5663 0.6561 0.5810 0.070 Uiso 1 1 calc R
H41G H 0.5753 0.6027 0.5976 0.070 Uiso 1 1 calc R
C413 C 0.61643(15) 0.69617(17) 0.64153(8) 0.0519(7) Uani 1 1 d .
H41H H 0.6484 0.7268 0.6563 0.078 Uiso 1 1 calc R
H41I H 0.5953 0.6558 0.6527 0.078 Uiso 1 1 calc R
H41J H 0.5863 0.7092 0.6361 0.078 Uiso 1 1 calc R
C420 C 0.84793(13) 0.87670(14) 0.57148(10) 0.0540(7) Uani 1 1 d .
C421 C 0.87626(19) 0.9414(2) 0.5579(2) 0.122(2) Uani 1 1 d U
H42A H 0.8560 0.9408 0.5369 0.183 Uiso 1 1 calc R
H42B H 0.9206 0.9578 0.5541 0.183 Uiso 1 1 calc R
H42C H 0.8706 0.9677 0.5740 0.183 Uiso 1 1 calc R
C422 C 0.87832(18) 0.8748(2) 0.60510(10) 0.0778(11) Uani 1 1 d .
H42D H 0.8694 0.8974 0.6222 0.117 Uiso 1 1 calc R
H42E H 0.9232 0.8941 0.6021 0.117 Uiso 1 1 calc R
H42F H 0.8614 0.8317 0.6121 0.117 Uiso 1 1 calc R
C423 C 0.86384(16) 0.8408(2) 0.54629(12) 0.0785(11) Uani 1 1 d .
H42G H 0.8456 0.8406 0.5246 0.118 Uiso 1 1 calc R
H42H H 0.8472 0.7981 0.5541 0.118 Uiso 1 1 calc R
H42I H 0.9089 0.8606 0.5441 0.118 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O12 Cu1 N11 173.70(9) . .
O12 Cu1 N12 90.78(9) . .
N11 Cu1 N12 85.91(9) . .
O12 Cu1 S11 88.89(6) . .
N11 Cu1 S11 93.58(6) . .
N12 Cu1 S11 171.38(8) . .
O12 Cu1 Cu3 94.43(5) . .
N11 Cu1 Cu3 90.15(6) . .
N12 Cu1 Cu3 164.33(8) . .
S11 Cu1 Cu3 24.035(19) . .
O12 Cu1 Cu2 147.26(6) . .
N11 Cu1 Cu2 38.94(6) . .
N12 Cu1 Cu2 110.72(8) . .
S11 Cu1 Cu2 73.44(2) . .
Cu3 Cu1 Cu2 58.760(6) . .
O22 Cu2 N21 171.81(9) . .
O22 Cu2 N22 91.25(8) . .
N21 Cu2 N22 85.52(9) . .
O22 Cu2 S21 89.08(6) . .
N21 Cu2 S21 92.88(7) . .
N22 Cu2 S21 170.60(7) . .
O22 Cu2 Cu3 148.87(6) . .
N21 Cu2 Cu3 39.02(6) . .
N22 Cu2 Cu3 108.56(6) . .
S21 Cu2 Cu3 75.24(2) . .
O22 Cu2 Cu1 93.99(6) . .
N21 Cu2 Cu1 91.27(6) . .
N22 Cu2 Cu1 162.69(6) . .
S21 Cu2 Cu1 26.355(19) . .
Cu3 Cu2 Cu1 60.456(11) . .
O32 Cu3 N31 174.71(8) . .
O32 Cu3 N32 91.14(8) . .
N31 Cu3 N32 86.36(8) . .
O32 Cu3 S31 89.55(6) . .
N31 Cu3 S31 91.78(6) . .
N32 Cu3 S31 166.36(6) . .
O32 Cu3 Cu2 90.03(5) . .
N31 Cu3 Cu2 93.76(6) . .
N32 Cu3 Cu2 162.37(6) . .
S31 Cu3 Cu2 31.220(18) . .
O32 Cu3 Cu1 144.41(5) . .
N31 Cu3 Cu1 40.79(6) . .
N32 Cu3 Cu1 110.64(6) . .
S31 Cu3 Cu1 75.761(16) . .
Cu2 Cu3 Cu1 60.785(8) . .
C1 S11 Cu1 109.90(8) . .
C3 S21 Cu2 108.84(8) . .
C5 S31 Cu3 106.78(8) . .
C101 O12 Cu1 125.43(16) . .
C201 O22 Cu2 125.59(16) . .
C301 O32 Cu3 126.44(16) . .
C11 N11 C13 119.2(2) . .
C11 N11 Cu1 130.44(16) . .
C13 N11 Cu1 110.33(15) . .
C19 N12 C14 113.4(2) . .
C19 N12 C17 112.8(2) . .
C14 N12 C17 105.3(2) . .
C19 N12 Cu1 101.91(16) . .
C14 N12 Cu1 108.52(16) . .
C17 N12 Cu1 115.19(16) . .
C21 N21 C23 118.6(2) . .
C21 N21 Cu2 130.55(18) . .
C23 N21 Cu2 110.61(15) . .
C27 N22 C24 106.5(2) . .
C27 N22 C29 112.0(2) . .
C24 N22 C29 112.50(19) . .
C27 N22 Cu2 117.54(18) . .
C24 N22 Cu2 107.93(15) . .
C29 N22 Cu2 100.37(15) . .
C31 N31 C33 120.1(2) . .
C31 N31 Cu3 129.60(17) . .
C33 N31 Cu3 110.23(14) . .
C39 N32 C37 112.16(19) . .
C39 N32 C34 114.60(19) . .
C37 N32 C34 106.19(19) . .
C39 N32 Cu3 100.09(14) . .
C37 N32 Cu3 117.05(17) . .
C34 N32 Cu3 106.94(14) . .
C2 C1 C6 119.3(2) . .
C2 C1 S11 124.02(17) . .
C6 C1 S11 116.63(17) . .
C1 C2 C3 120.2(2) . .
C1 C2 C11 123.5(2) . .
C3 C2 C11 116.2(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 S21 122.68(18) . .
C2 C3 S21 116.93(17) . .
C3 C4 C5 118.5(2) . .
C3 C4 C21 124.6(2) . .
C5 C4 C21 116.8(2) . .
C6 C5 C4 121.86(19) . .
C6 C5 S31 122.85(17) . .
C4 C5 S31 115.21(17) . .
C5 C6 C1 119.6(2) . .
C5 C6 C31 124.55(19) . .
C1 C6 C31 115.8(2) . .
N11 C11 C2 128.7(2) . .
N11 C11 H11A 115.7 . .
C2 C11 H11A 115.7 . .
N11 C13 C14 108.59(19) . .
N11 C13 H13A 110.0 . .
C14 C13 H13A 110.0 . .
N11 C13 H13B 110.0 . .
C14 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
N12 C14 C13 108.6(2) . .
N12 C14 C15 104.8(2) . .
C13 C14 C15 113.1(3) . .
N12 C14 H14A 110.1 . .
C13 C14 H14A 110.1 . .
C15 C14 H14A 110.1 . .
C16 C15 C14 105.0(3) . .
C16 C15 H15A 110.7 . .
C14 C15 H15A 110.7 . .
C16 C15 H15B 110.7 . .
C14 C15 H15B 110.7 . .
H15A C15 H15B 108.8 . .
C15 C16 C17 109.1(3) . .
C15 C16 H16A 109.9 . .
C17 C16 H16A 109.9 . .
C15 C16 H16B 109.9 . .
C17 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
C16 C17 N12 103.7(3) . .
C16 C17 H17A 111.0 . .
N12 C17 H17A 111.0 . .
C16 C17 H17B 111.0 . .
N12 C17 H17B 111.0 . .
H17A C17 H17B 109.0 . .
N12 C19 C102 113.8(2) . .
N12 C19 H19A 108.8 . .
C102 C19 H19A 108.8 . .
N12 C19 H19B 108.8 . .
C102 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
N21 C21 C4 127.8(2) . .
N21 C21 H21A 116.1 . .
C4 C21 H21A 116.1 . .
N21 C23 C24 107.72(19) . .
N21 C23 H23A 110.2 . .
C24 C23 H23A 110.2 . .
N21 C23 H23B 110.2 . .
C24 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
N22 C24 C23 109.6(2) . .
N22 C24 C25 103.2(2) . .
C23 C24 C25 114.4(2) . .
N22 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
C26 C25 C24 104.4(3) . .
C26 C25 H25A 110.9 . .
C24 C25 H25A 110.9 . .
C26 C25 H25B 110.9 . .
C24 C25 H25B 110.9 . .
H25A C25 H25B 108.9 . .
C25 C26 C27 106.1(3) . .
C25 C26 H26A 110.5 . .
C27 C26 H26A 110.5 . .
C25 C26 H26B 110.5 . .
C27 C26 H26B 110.5 . .
H26A C26 H26B 108.7 . .
N22 C27 C26 106.5(3) . .
N22 C27 H27A 110.4 . .
C26 C27 H27A 110.4 . .
N22 C27 H27B 110.4 . .
C26 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
N22 C29 C202 113.11(19) . .
N22 C29 H29A 109.0 . .
C202 C29 H29A 109.0 . .
N22 C29 H29B 109.0 . .
C202 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N31 C31 C6 126.5(2) . .
N31 C31 H31A 116.7 . .
C6 C31 H31A 116.7 . .
N31 C33 C34 107.31(19) . .
N31 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
N31 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.5 . .
N32 C34 C35 104.2(2) . .
N32 C34 C33 109.81(19) . .
C35 C34 C33 114.2(2) . .
N32 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C34 C35 C36 104.4(2) . .
C34 C35 H35A 110.9 . .
C36 C35 H35A 110.9 . .
C34 C35 H35B 110.9 . .
C36 C35 H35B 110.9 . .
H35A C35 H35B 108.9 . .
C35 C36 C37 106.0(2) . .
C35 C36 H36A 110.5 . .
C37 C36 H36A 110.5 . .
C35 C36 H36B 110.5 . .
C37 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
N32 C37 C36 106.6(2) . .
N32 C37 H37A 110.4 . .
C36 C37 H37A 110.4 . .
N32 C37 H37B 110.4 . .
C36 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
N32 C39 C302 113.2(2) . .
N32 C39 H39A 108.9 . .
C302 C39 H39A 108.9 . .
N32 C39 H39B 108.9 . .
C302 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
O12 C101 C102 122.2(3) . .
O12 C101 C106 118.6(2) . .
C102 C101 C106 119.1(3) . .
C101 C102 C103 119.3(3) . .
C101 C102 C19 122.2(2) . .
C103 C102 C19 118.4(2) . .
C104 C103 C102 123.6(3) . .
C104 C103 H10A 118.2 . .
C102 C103 H10A 118.2 . .
C103 C104 C105 116.5(3) . .
C103 C104 C120 124.7(3) . .
C105 C104 C120 118.8(3) . .
C106 C105 C104 123.3(3) . .
C106 C105 H10B 118.4 . .
C104 C105 H10B 118.4 . .
C105 C106 C101 117.7(3) . .
C105 C106 C110 121.4(3) . .
C101 C106 C110 121.0(3) . .
C106 C110 C113 109.1(3) . .
C106 C110 C111 112.9(2) . .
C113 C110 C111 107.4(3) . .
C106 C110 C112 110.9(2) . .
C113 C110 C112 110.2(3) . .
C111 C110 C112 106.3(3) . .
C110 C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C111 H11D 109.5 . .
H11B C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
C110 C112 H11E 109.5 . .
C110 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C110 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C110 C113 H11H 109.5 . .
C110 C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C110 C113 H11J 109.5 . .
H11H C113 H11J 109.5 . .
H11I C113 H11J 109.5 . .
C122 C120 C104 110.4(5) . .
C122 C120 C121 107.0(3) . .
C104 C120 C121 110.7(3) . .
C122 C120 C123 112.8(4) . .
C104 C120 C123 110.9(3) . .
C121 C120 C123 105.0(4) . .
C120 C121 H12A 109.5 . .
C120 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C120 C122 H12D 109.5 . .
C120 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C120 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C120 C123 H12G 109.5 . .
C120 C123 H12H 109.5 . .
H12G C123 H12H 109.5 . .
C120 C123 H12I 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
O22 C201 C202 122.9(2) . .
O22 C201 C206 118.7(2) . .
C202 C201 C206 118.3(2) . .
C203 C202 C201 121.0(2) . .
C203 C202 C29 117.0(2) . .
C201 C202 C29 122.0(2) . .
C204 C203 C202 122.6(2) . .
C204 C203 H20A 118.7 . .
C202 C203 H20A 118.7 . .
C203 C204 C205 117.1(2) . .
C203 C204 C220 122.9(2) . .
C205 C204 C220 120.0(2) . .
C206 C205 C204 123.4(2) . .
C206 C205 H20B 118.3 . .
C204 C205 H20B 118.3 . .
C205 C206 C201 117.4(2) . .
C205 C206 C210 121.5(2) . .
C201 C206 C210 121.1(2) . .
C212 C210 C206 111.8(2) . .
C212 C210 C211 107.6(2) . .
C206 C210 C211 112.6(2) . .
C212 C210 C213 108.9(2) . .
C206 C210 C213 107.9(2) . .
C211 C210 C213 107.9(2) . .
C210 C211 H21B 109.5 . .
C210 C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C210 C211 H21D 109.5 . .
H21B C211 H21D 109.5 . .
H21C C211 H21D 109.5 . .
C210 C212 H21E 109.5 . .
C210 C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C210 C212 H21G 109.5 . .
H21E C212 H21G 109.5 . .
H21F C212 H21G 109.5 . .
C210 C213 H21H 109.5 . .
C210 C213 H21I 109.5 . .
H21H C213 H21I 109.5 . .
C210 C213 H21J 109.5 . .
H21H C213 H21J 109.5 . .
H21I C213 H21J 109.5 . .
C221 C220 C222 109.6(3) . .
C221 C220 C223 109.1(3) . .
C222 C220 C223 107.9(3) . .
C221 C220 C204 111.7(2) . .
C222 C220 C204 111.3(2) . .
C223 C220 C204 107.1(2) . .
C220 C221 H22A 109.5 . .
C220 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C220 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C220 C222 H22D 109.5 . .
C220 C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C220 C222 H22F 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C220 C223 H22G 109.5 . .
C220 C223 H22H 109.5 . .
H22G C223 H22H 109.5 . .
C220 C223 H22I 109.5 . .
H22G C223 H22I 109.5 . .
H22H C223 H22I 109.5 . .
O32 C301 C302 121.3(2) . .
O32 C301 C306 120.5(2) . .
C302 C301 C306 118.2(2) . .
C303 C302 C301 120.1(2) . .
C303 C302 C39 117.7(2) . .
C301 C302 C39 122.1(2) . .
C304 C303 C302 121.8(3) . .
C304 C303 H30A 119.1 . .
C302 C303 H30A 119.1 . .
C303 C304 C305 117.0(2) . .
C303 C304 C320 121.7(3) . .
C305 C304 C320 121.2(3) . .
C306 C305 C304 123.2(3) . .
C306 C305 H30B 118.4 . .
C304 C305 H30B 118.4 . .
C305 C306 C301 119.4(3) . .
C305 C306 C310 121.3(2) . .
C301 C306 C310 119.3(2) . .
C313 C310 C312 111.2(3) . .
C313 C310 C311 107.4(3) . .
C312 C310 C311 106.3(3) . .
C313 C310 C306 108.9(2) . .
C312 C310 C306 110.9(2) . .
C311 C310 C306 112.1(3) . .
C310 C311 H31B 109.5 . .
C310 C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
C310 C311 H31D 109.5 . .
H31B C311 H31D 109.5 . .
H31C C311 H31D 109.5 . .
C310 C312 H31E 109.5 . .
C310 C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
C310 C312 H31G 109.5 . .
H31E C312 H31G 109.5 . .
H31F C312 H31G 109.5 . .
C310 C313 H31H 109.5 . .
C310 C313 H31I 109.5 . .
H31H C313 H31I 109.5 . .
C310 C313 H31J 109.5 . .
H31H C313 H31J 109.5 . .
H31I C313 H31J 109.5 . .
C322 C320 C323 135.4(5) . .
C322 C320 C321 84.6(6) . .
C323 C320 C321 99.8(5) . .
C322 C320 C304 108.5(4) . .
C323 C320 C304 112.2(4) . .
C321 C320 C304 107.4(4) . .
C320 C321 H32A 109.5 . .
C320 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
C320 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C320 C322 H32D 109.5 . .
C320 C322 H32E 109.5 . .
H32D C322 H32E 109.5 . .
C320 C322 H32F 109.5 . .
H32D C322 H32F 109.5 . .
H32E C322 H32F 109.5 . .
C320 C323 H32G 109.5 . .
C320 C323 H32H 109.5 . .
H32G C323 H32H 109.5 . .
C320 C323 H32I 109.5 . .
H32G C323 H32I 109.5 . .
H32H C323 H32I 109.5 . .
O42 Cu4 N41 172.37(9) . .
O42 Cu4 N42 90.79(8) . .
N41 Cu4 N42 86.08(8) . .
O42 Cu4 S41 89.48(6) . .
N41 Cu4 S41 92.29(6) . .
N42 Cu4 S41 169.22(8) . .
O42 Cu4 Cu4 148.59(6) . 4_665
N41 Cu4 Cu4 38.70(6) . 4_665
N42 Cu4 Cu4 110.16(6) . 4_665
S41 Cu4 Cu4 74.251(16) . 4_665
C1B S41 Cu4 108.98(8) . .
C401 O42 Cu4 125.25(17) . .
C41 N41 C43 119.6(2) . .
C41 N41 Cu4 130.25(17) . .
C43 N41 Cu4 110.13(15) . .
C49 N42 C44 113.0(2) . .
C49 N42 C47 112.9(2) . .
C44 N42 C47 106.3(2) . .
C49 N42 Cu4 100.29(15) . .
C44 N42 Cu4 107.53(15) . .
C47 N42 Cu4 116.9(2) . .
C2B C1B C2B 119.3(2) . 5_565
C2B C1B S41 123.89(17) . .
C2B C1B S41 116.77(16) 5_565 .
C1B C2B C1B 120.6(2) . 4_665
C1B C2B C41 123.4(2) . .
C1B C2B C41 116.0(2) 4_665 .
N41 C41 C2B 128.4(2) . .
N41 C41 H41A 115.8 . .
C2B C41 H41A 115.8 . .
N41 C43 C44 108.6(2) . .
N41 C43 H43A 110.0 . .
C44 C43 H43A 110.0 . .
N41 C43 H43B 110.0 . .
C44 C43 H43B 110.0 . .
H43A C43 H43B 108.3 . .
N42 C44 C43 109.9(2) . .
N42 C44 C45 102.8(3) . .
C43 C44 C45 113.9(2) . .
N42 C44 H44A 110.0 . .
C43 C44 H44A 110.0 . .
C45 C44 H44A 110.0 . .
C46 C45 C44 107.9(3) . .
C46 C45 H45A 110.1 . .
C44 C45 H45A 110.1 . .
C46 C45 H45B 110.1 . .
C44 C45 H45B 110.1 . .
H45A C45 H45B 108.4 . .
C47 C46 C45 104.7(3) . .
C47 C46 H46A 110.8 . .
C45 C46 H46A 110.8 . .
C47 C46 H46B 110.8 . .
C45 C46 H46B 110.8 . .
H46A C46 H46B 108.9 . .
N42 C47 C46 106.2(3) . .
N42 C47 H47A 110.5 . .
C46 C47 H47A 110.5 . .
N42 C47 H47B 110.5 . .
C46 C47 H47B 110.5 . .
H47A C47 H47B 108.7 . .
N42 C49 C402 113.6(2) . .
N42 C49 H49A 108.8 . .
C402 C49 H49A 108.8 . .
N42 C49 H49B 108.8 . .
C402 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
O42 C401 C402 123.4(2) . .
O42 C401 C406 118.8(2) . .
C402 C401 C406 117.8(2) . .
C403 C402 C401 121.9(2) . .
C403 C402 C49 117.2(2) . .
C401 C402 C49 120.9(2) . .
C404 C403 C402 121.6(3) . .
C404 C403 H40A 119.2 . .
C402 C403 H40A 119.2 . .
C403 C404 C405 116.9(2) . .
C403 C404 C420 124.1(3) . .
C405 C404 C420 119.0(2) . .
C406 C405 C404 123.5(3) . .
C406 C405 H40B 118.3 . .
C404 C405 H40B 118.3 . .
C405 C406 C401 118.2(3) . .
C405 C406 C410 121.2(2) . .
C401 C406 C410 120.5(2) . .
C411 C410 C406 112.4(2) . .
C411 C410 C412 108.0(3) . .
C406 C410 C412 111.1(2) . .
C411 C410 C413 108.1(2) . .
C406 C410 C413 108.6(2) . .
C412 C410 C413 108.7(3) . .
C410 C411 H41B 109.5 . .
C410 C411 H41C 109.5 . .
H41B C411 H41C 109.5 . .
C410 C411 H41D 109.5 . .
H41B C411 H41D 109.5 . .
H41C C411 H41D 109.5 . .
C410 C412 H41E 109.5 . .
C410 C412 H41F 109.5 . .
H41E C412 H41F 109.5 . .
C410 C412 H41G 109.5 . .
H41E C412 H41G 109.5 . .
H41F C412 H41G 109.5 . .
C410 C413 H41H 109.5 . .
C410 C413 H41I 109.5 . .
H41H C413 H41I 109.5 . .
C410 C413 H41J 109.5 . .
H41H C413 H41J 109.5 . .
H41I C413 H41J 109.5 . .
C421 C420 C404 111.8(3) . .
C421 C420 C423 105.7(4) . .
C404 C420 C423 109.3(3) . .
C421 C420 C422 111.7(4) . .
C404 C420 C422 111.7(3) . .
C423 C420 C422 106.3(3) . .
C420 C421 H42A 109.5 . .
C420 C421 H42B 109.5 . .
H42A C421 H42B 109.5 . .
C420 C421 H42C 109.5 . .
H42A C421 H42C 109.5 . .
H42B C421 H42C 109.5 . .
C420 C422 H42D 109.5 . .
C420 C422 H42E 109.5 . .
H42D C422 H42E 109.5 . .
C420 C422 H42F 109.5 . .
H42D C422 H42F 109.5 . .
H42E C422 H42F 109.5 . .
C420 C423 H42G 109.5 . .
C420 C423 H42H 109.5 . .
H42G C423 H42H 109.5 . .
C420 C423 H42I 109.5 . .
H42G C423 H42I 109.5 . .
H42H C423 H42I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.8784(19) .
Cu1 N11 1.921(2) .
Cu1 N12 2.036(2) .
Cu1 S11 2.2338(7) .
Cu1 Cu3 7.4961(11) .
Cu1 Cu2 7.5204(12) .
Cu2 O22 1.8782(17) .
Cu2 N21 1.925(2) .
Cu2 N22 2.044(2) .
Cu2 S21 2.2490(8) .
Cu2 Cu3 7.3671(11) .
Cu3 O32 1.8676(17) .
Cu3 N31 1.927(2) .
Cu3 N32 2.032(2) .
Cu3 S31 2.2407(7) .
S11 C1 1.732(2) .
S21 C3 1.737(2) .
S31 C5 1.755(2) .
O12 C101 1.340(3) .
O22 C201 1.321(3) .
O32 C301 1.324(3) .
N11 C11 1.272(3) .
N11 C13 1.479(3) .
N12 C19 1.454(4) .
N12 C14 1.484(4) .
N12 C17 1.506(3) .
N21 C21 1.275(3) .
N21 C23 1.487(3) .
N22 C27 1.474(3) .
N22 C24 1.489(3) .
N22 C29 1.491(3) .
N31 C31 1.281(3) .
N31 C33 1.464(3) .
N32 C39 1.469(3) .
N32 C37 1.487(3) .
N32 C34 1.493(3) .
C1 C2 1.418(3) .
C1 C6 1.444(3) .
C2 C3 1.428(3) .
C2 C11 1.448(3) .
C3 C4 1.420(3) .
C4 C5 1.430(3) .
C4 C21 1.435(3) .
C5 C6 1.393(3) .
C6 C31 1.449(3) .
C11 H11A 0.9500 .
C13 C14 1.518(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.546(5) .
C14 H14A 1.0000 .
C15 C16 1.486(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.493(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C102 1.523(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 H21A 0.9500 .
C23 C24 1.501(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.521(4) .
C24 H24A 1.0000 .
C25 C26 1.513(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.521(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C29 C202 1.511(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C31 H31A 0.9500 .
C33 C34 1.520(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.509(3) .
C34 H34A 1.0000 .
C35 C36 1.513(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.526(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C39 C302 1.517(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C101 C102 1.405(4) .
C101 C106 1.408(4) .
C102 C103 1.410(4) .
C103 C104 1.330(5) .
C103 H10A 0.9500 .
C104 C105 1.421(4) .
C104 C120 1.539(5) .
C105 C106 1.402(4) .
C105 H10B 0.9500 .
C106 C110 1.524(4) .
C110 C113 1.526(5) .
C110 C111 1.541(4) .
C110 C112 1.544(4) .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 H11J 0.9800 .
C120 C122 1.513(6) .
C120 C121 1.544(5) .
C120 C123 1.644(8) .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C123 H12G 0.9800 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C201 C202 1.402(4) .
C201 C206 1.434(3) .
C202 C203 1.378(4) .
C203 C204 1.363(4) .
C203 H20A 0.9500 .
C204 C205 1.401(4) .
C204 C220 1.551(3) .
C205 C206 1.401(4) .
C205 H20B 0.9500 .
C206 C210 1.525(4) .
C210 C212 1.516(4) .
C210 C211 1.551(4) .
C210 C213 1.557(4) .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C211 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C212 H21G 0.9800 .
C213 H21H 0.9800 .
C213 H21I 0.9800 .
C213 H21J 0.9800 .
C220 C221 1.497(4) .
C220 C222 1.508(4) .
C220 C223 1.521(5) .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C222 H22D 0.9800 .
C222 H22E 0.9800 .
C222 H22F 0.9800 .
C223 H22G 0.9800 .
C223 H22H 0.9800 .
C223 H22I 0.9800 .
C301 C302 1.409(4) .
C301 C306 1.421(4) .
C302 C303 1.397(3) .
C303 C304 1.387(4) .
C303 H30A 0.9500 .
C304 C305 1.401(5) .
C304 C320 1.551(4) .
C305 C306 1.368(4) .
C305 H30B 0.9500 .
C306 C310 1.542(4) .
C310 C313 1.518(4) .
C310 C312 1.536(4) .
C310 C311 1.534(4) .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C311 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C312 H31G 0.9800 .
C313 H31H 0.9800 .
C313 H31I 0.9800 .
C313 H31J 0.9800 .
C320 C322 1.517(9) .
C320 C323 1.453(7) .
C320 C321 1.549(9) .
C321 H32A 0.9800 .
C321 H32B 0.9800 .
C321 H32C 0.9800 .
C322 H32D 0.9800 .
C322 H32E 0.9800 .
C322 H32F 0.9800 .
C323 H32G 0.9800 .
C323 H32H 0.9800 .
C323 H32I 0.9800 .
Cu4 O42 1.8817(17) .
Cu4 N41 1.9412(19) .
Cu4 N42 2.032(2) .
Cu4 S41 2.2378(8) .
Cu4 Cu4 7.5161(12) 4_665
S41 C1B 1.734(2) .
O42 C401 1.317(3) .
N41 C41 1.258(3) .
N41 C43 1.471(3) .
N42 C49 1.473(4) .
N42 C44 1.497(3) .
N42 C47 1.498(4) .
C1B C2B 1.402(3) .
C1B C2B 1.449(3) 5_565
C2B C1B 1.449(3) 4_665
C2B C41 1.459(3) .
C41 H41A 0.9500 .
C43 C44 1.500(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.537(5) .
C44 H44A 1.0000 .
C45 C46 1.532(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.530(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C49 C402 1.513(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C401 C402 1.400(4) .
C401 C406 1.442(4) .
C402 C403 1.398(4) .
C403 C404 1.384(4) .
C403 H40A 0.9500 .
C404 C405 1.416(4) .
C404 C420 1.508(4) .
C405 C406 1.400(4) .
C405 H40B 0.9500 .
C406 C410 1.527(4) .
C410 C411 1.500(4) .
C410 C412 1.532(4) .
C410 C413 1.548(4) .
C411 H41B 0.9800 .
C411 H41C 0.9800 .
C411 H41D 0.9800 .
C412 H41E 0.9800 .
C412 H41F 0.9800 .
C412 H41G 0.9800 .
C413 H41H 0.9800 .
C413 H41I 0.9800 .
C413 H41J 0.9800 .
C420 C421 1.502(5) .
C420 C423 1.528(5) .
C420 C422 1.558(5) .
C421 H42A 0.9800 .
C421 H42B 0.9800 .
C421 H42C 0.9800 .
C422 H42D 0.9800 .
C422 H42E 0.9800 .
C422 H42F 0.9800 .
C423 H42G 0.9800 .
C423 H42H 0.9800 .
C423 H42I 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 -0.008 0.279 4807 1268 ' '
2 -0.017 -0.019 0.779 4807 1268 ' '
3 0.333 0.667 0.922 274 71 ' '
4 0.667 0.333 0.422 274 71 ' '
