#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:52:58 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300946 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/86/7718659.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_7718659
loop_
_publ_author_name
'Gong, Xuekun'
'Zheng, Chan'
'Zuo, Dongjie'
'Li, Simin'
'Fang, Wei-Hui'
'Shen, Hui'
_publ_section_title
;
 A chloride-doped Cu₁₈ nanocluster: synthesis, bonding and
 nonlinear optical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9368
_journal_page_last               9375
_journal_paper_doi               10.1039/d5dt00851d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C200 H204 Cl Cu18 P4 S16, 2(C H2 Cl2)'
_chemical_formula_sum            'C202 H208 Cl5 Cu18 P4 S16'
_chemical_formula_weight         4593.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-04-09 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4052(3)
_cell_length_b                   27.2127(4)
_cell_length_c                   27.7815(4)
_cell_measurement_reflns_used    29690
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2410
_cell_measurement_theta_min      2.7560
_cell_volume                     20704.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -30.00   0.50    0.20    -- -103.00  77.00 150.00  144
  2  ω    -63.00 -30.00   0.50    0.20    -- -103.00  57.00  90.00   66
  3  ω    -63.00 -30.00   0.50    0.20    -- -103.00  57.00  60.00   66
  4  ω    -63.00 -30.00   0.50    0.20    -- -103.00  57.00   0.00   66
  5  ω    -63.00 -30.00   0.50    0.20    -- -103.00  57.00-120.00   66
  6  ω    -23.00  28.00   0.50    0.10    --  -47.62  19.00 -90.00  102
  7  ω    -23.00  28.00   0.50    0.10    --  -47.62  19.00 150.00  102
  8  ω    -23.00  28.00   0.50    0.10    --  -47.62  19.00 -60.00  102
  9  ω    -23.00  28.00   0.50    0.10    --  -47.62  19.00-120.00  102
 10  ω     39.00  93.00   0.50    0.20    --  108.06-125.00-120.00  108
 11  ω     39.00 102.00   0.50    0.20    --  108.06 -99.00 -60.00  126
 12  ω     38.00 106.00   0.50    0.20    --  108.06-100.00  40.00  136
 13  ω    -16.00  81.00   0.50    0.10    --   47.62-100.00  40.00  194
 14  ω     37.00  69.00   0.50    0.20    --  108.06 -57.00 -90.00   64
 15  ω     36.00  61.00   0.50    0.20    --  108.06 -57.00-150.00   50
 16  ω     43.00  69.00   0.50    0.20    --  108.06 -57.00-180.00   52
 17  ω     40.00  67.00   0.50    0.20    --  108.06 -57.00-120.00   54
 18  ω     43.00  68.00   0.50    0.20    --  108.06 -57.00  30.00   50
 19  ω     37.00  63.00   0.50    0.20    --  108.06 -57.00  60.00   52
 20  ω    131.00 178.00   0.50    0.20    --  108.06  77.00  90.00   94
 21  ω    -80.00  22.00   0.50    0.10    --  -47.62 100.00 145.00  204
 22  ω    -80.00  22.00   0.50    0.10    --  -47.62 100.00 145.00  204
 23  ω   -106.00 -32.00   0.50    0.20    -- -103.00 100.00 145.00  148
 24  ω     91.00 129.00   0.50    0.20    --  108.06  77.00  90.00   76
 25  ω    111.00 136.00   0.50    0.20    --  108.06 100.00 145.00   50
 26  ω   -174.00 -90.00   0.50    0.20    -- -103.00 -19.00 -60.00  168
 27  ω   -174.00 -90.00   0.50    0.20    -- -103.00 -19.00 -60.00  168
 28  ω   -174.00 -85.00   0.50    0.20    -- -103.00-100.00  40.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0499623000
_diffrn_orient_matrix_UB_12      0.0031105000
_diffrn_orient_matrix_UB_13      0.0235611000
_diffrn_orient_matrix_UB_21      0.0053888000
_diffrn_orient_matrix_UB_22      -0.0537133000
_diffrn_orient_matrix_UB_23      0.0168988000
_diffrn_orient_matrix_UB_31      0.0253087000
_diffrn_orient_matrix_UB_32      0.0176444000
_diffrn_orient_matrix_UB_33      0.0472808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            99385
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.735
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             9372
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         21076
_refine_ls_number_restraints     703
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1101
_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)+(0.2400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3417
_refine_ls_wR_factor_ref         0.3924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13828
_reflns_number_total             21076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00851d2.cif
_cod_data_source_block           exp_445_auto
_cod_depositor_comments          'Adding full bibliography for 7718659.cif.'
_cod_database_code               7718659
_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.
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cu8(0.5) Cu57(0.5) Cl53(0.5) Cu54(0.5) Cu12(0.5) S9(0.5) H69A(0.5)
 H69B(0.5) H69C(0.5) H69D(0.5) C118(0.5) H11C(0.5) H11D(0.5) C117(0.5)
 H11E(0.5) H11F(0.5) Cu1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) S8(0.5) Cu5(0.5) Cu9(0.5) Cu10(0.5)
 Fixed U12: Cl53(0)
 Fixed U23: Cl53(0)
 Fixed Uiso: H10A(0.061) H10B(0.061) H93A(0.066) H93B(0.066) H35(0.108)
 H40(0.121) H39(0.108) H38(0.103) H37(0.092) H100(0.071) H99(0.086) H98(0.116)
 H97(0.129) H96(0.104) H94A(0.065) H94B(0.065) H46(0.08) H45(0.103) H44(0.096)
 H43(0.102) H42(0.084) H10C(0.07) H10D(0.07) H10E(0.07) H10F(0.07) H84(0.071)
 H83(0.076) H82(0.092) H81(0.099) H80(0.082) H52(0.065) H51(0.08) H50(0.1)
 H49(0.112) H48(0.095) H107(0.079) H4(0.082) H106(0.078) H105(0.08) H104(0.073)
 H77A(0.066) H77B(0.066) H112(0.1) H113(0.121) H114(0.121) H115(0.124)
 H116(0.104) H78A(0.074) H78B(0.074) H16(0.083) H17(0.085) H18(0.075)
 H19(0.082) H14(0.087) H85A(0.077) H85B(0.077) H92(0.116) H91(0.129) H90(0.125)
 H89(0.15) H88(0.124) H69A(0.105) H69B(0.105) H69C(0.105) H69D(0.105)
 H86A(0.104) H86B(0.104) H11A(0.084) H11B(0.084) H25(0.059) H24(0.075)
 H23(0.078) H22(0.081) H21(0.066) H10G(0.089) H10H(0.089) H124(0.107)
 H123(0.093) H122(0.121) H121(0.1) H120(0.087) H76(0.142) H75(0.16) H74(0.175)
 H73(0.165) H72(0.149) H70A(0.124) H70B(0.124) H11C(0.069) H11D(0.069)
 H11E(0.053) H11F(0.053) H63A(0.146) H63B(0.146) H68(0.16) H67(0.141)
 H66(0.134) H65(0.151) H64(0.16) H61A(0.16) H61B(0.16) H28(0.103) H6(0.127)
 H5(0.136) H3(0.12) H27(0.098) H7(0.103) H8(0.07) H9(0.069) H11(0.091)
 H12(0.099) H1A(0.074) H1B(0.074) H2A(0.087) H2B(0.087) H13A(0.155) H13B(0.155)
 H30(0.076) H29(0.087) H58(0.059) H34(0.065) H57(0.057) H54(0.068) H55(0.056)
 H32(0.078) H33(0.087) H31(0.093)
 Fixed X: Cl53(0.5) H10A(0.597379) H10B(0.623529) H93A(0.532501)
 H93B(0.578942) H35(0.343031) H40(0.36956) H39(0.449904) H38(0.500109)
 H37(0.476519) H100(0.636005) H99(0.678839) H98(0.641101) H97(0.559386)
 H96(0.513124) H94A(0.505998) H94B(0.552976) H46(0.394954) H45(0.409196)
 H44(0.420668) H43(0.418888) H42(0.402668) H10C(0.521187) H10D(0.550287)
 H10E(0.544081) H10F(0.523522) H84(0.300426) H83(0.281244) H82(0.326724)
 H81(0.391961) H80(0.411184) H52(0.330477) H51(0.247184) H50(0.190232)
 H49(0.214853) H48(0.298195) H107(0.559301) H4(0.572636) H106(0.584385)
 H105(0.582798) H104(0.569463) H77A(0.394632) H77B(0.43756) H112(0.795028)
 H113(0.798043) H114(0.743704) H115(0.672802) H116(0.664319) H78A(0.34061)
 H78B(0.383563) H16(0.726009) H17(0.805626) H18(0.824961) H19(0.761677)
 H14(0.681581) H85A(0.63903) H85B(0.66353) H92(0.712911) H91(0.771075)
 H90(0.824195) H89(0.819444) H88(0.763154) H69A(0.302865) H69B(0.322655)
 H69C(0.301568) H69D(0.331763) H86A(0.690151) H86B(0.715849) H11A(0.758428)
 H11B(0.70914) H25(0.682243) H24(0.660061) H23(0.581719) H22(0.525865)
 H21(0.547795) H10G(0.663278) H10H(0.711868) H124(0.522442) H123(0.484597)
 H122(0.407533) H121(0.368314) H120(0.406158) H76(0.253788) H75(0.170224)
 H74(0.109054) H73(0.131864) H72(0.21545) H70A(0.310529) H70B(0.293)
 H11C(0.493573) H11D(0.536297) H11E(0.449749) H11F(0.48761) H63A(0.594486)
 H63B(0.575112) H68(0.654724) H67(0.725716) H66(0.780718) H65(0.764728)
 H64(0.693737) H61A(0.651523) H61B(0.631858) H28(0.633144) H6(0.63703)
 H5(0.639237) H3(0.637558) H27(0.633672) H7(0.617555) H8(0.617417) H9(0.623856)
 H11(0.630572) H12(0.624133) H1A(0.539098) H1B(0.493793) H2A(0.486838)
 H2B(0.441164) H13A(0.822775) H13B(0.786981) H30(0.529215) H29(0.543456)
 H58(0.557524) H34(0.566881) H57(0.578624) H54(0.581009) H55(0.571651)
 H32(0.590989) H33(0.687647) H31(0.668293)
 Fixed Y: H10A(0.366034) H10B(0.38951) H93A(0.026895) H93B(0.049583)
 H35(0.031168) H40(0.043876) H39(0.068667) H38(0.085568) H37(0.066227) H100(-
 0.014114) H99(-0.083904) H98(-0.158334) H97(-0.164592) H96(-0.093302) H94A(-
 0.008389) H94B(0.013678) H46(-0.017345) H45(-0.098789) H44(-0.157739) H43(-
 0.135162) H42(-0.054218) H10C(0.397764) H10D(0.424769) H10E(0.417183)
 H10F(0.400163) H84(0.264151) H83(0.307716) H82(0.299238) H81(0.24408)
 H80(0.198285) H52(0.120926) H51(0.140603) H50(0.077473) H49(-0.002272) H48(-
 0.02082) H107(0.509856) H4(0.580398) H106(0.573621) H105(0.496303)
 H104(0.425761) H77A(0.256884) H77B(0.228741) H112(0.325959) H113(0.370645)
 H114(0.425844) H115(0.43356) H116(0.386603) H78A(0.192472) H78B(0.164573)
 H16(0.410273) H17(0.397155) H18(0.357142) H19(0.329459) H14(0.34477)
 H85A(0.053602) H85B(0.10424) H92(-0.028941) H91(-0.068946) H90(-0.020091)
 H89(0.060624) H88(0.099805) H69A(0.190576) H69B(0.159047) H69C(0.184816)
 H69D(0.161754) H86A(0.050816) H86B(0.100127) H11A(0.313023) H11B(0.341073)
 H25(0.468143) H24(0.551211) H23(0.576892) H22(0.523704) H21(0.438396)
 H10G(0.283357) H10H(0.256285) H124(0.421048) H123(0.469595) H122(0.447807)
 H121(0.377472) H120(0.328924) H76(0.138502) H75(0.116957) H74(0.177374)
 H73(0.257098) H72(0.280243) H70A(0.227464) H70B(0.260501) H11C(0.29583)
 H11D(0.335725) H11E(0.323816) H11F(0.367904) H63A(0.116185) H63B(0.098701)
 H68(0.054784) H67(0.00711) H66(0.018074) H65(0.076713) H64(0.124388)
 H61A(0.168976) H61B(0.151672) H28(0.302077) H6(0.289411) H5(0.356734)
 H3(0.436723) H27(0.44939) H7(0.415754) H8(0.487751) H9(0.483199) H11(0.334653)
 H12(0.339203) H1A(0.325622) H1B(0.288432) H2A(0.387141) H2B(0.349645)
 H13A(0.204393) H13B(0.214463) H30(0.546355) H29(0.463218) H58(0.497902)
 H34(0.576469) H57(0.585849) H54(0.51666) H55(0.438091) H32(0.593646)
 H33(0.488782) H31(0.567171)
 Fixed Z: Cl53(0.75) H10A(0.830804) H10B(0.785513) H93A(0.628099)
 H93B(0.656838) H35(0.507129) H40(0.431827) H39(0.420095) H38(0.485138)
 H37(0.563383) H100(0.679216) H99(0.661099) H98(0.654249) H97(0.672365)
 H96(0.690894) H94A(0.700447) H94B(0.72863) H46(0.692223) H45(0.71375)
 H44(0.653232) H43(0.573247) H42(0.550919) H10C(0.799183) H10D(0.757814)
 H10E(0.756893) H10F(0.80724) H84(0.523061) H83(0.453506) H82(0.386152)
 H81(0.386817) H80(0.454593) H52(0.616345) H51(0.617709) H50(0.605003)
 H49(0.593619) H48(0.587889) H107(0.772458) H4(0.819277) H106(0.902864)
 H105(0.939633) H104(0.892815) H77A(0.581084) H77B(0.554931) H112(0.917221)
 H113(0.988314) H114(1.003492) H115(0.95541) H116(0.884712) H78A(0.560375)
 H78B(0.533982) H16(0.608046) H17(0.63183) H18(0.704815) H19(0.751231)
 H14(0.727815) H85A(0.727835) H85B(0.713252) H92(0.753718) H91(0.70609)
 H90(0.663216) H89(0.667034) H88(0.711931) H69A(0.798184) H69B(0.84351)
 H69C(0.799815) H69D(0.845698) H86A(0.796091) H86B(0.778722) H11A(0.838911)
 H11B(0.823121) H25(0.690953) H24(0.703523) H23(0.668646) H22(0.643074)
 H21(0.630946) H10G(0.862894) H10H(0.882279) H124(0.521156) H123(0.46113)
 H122(0.428899) H121(0.456693) H120(0.516718) H76(0.876501) H75(0.882274)
 H74(0.872211) H73(0.878573) H72(0.866562) H70A(0.895614) H70B(0.850717)
 H11C(0.534708) H11D(0.545985) H11E(0.601284) H11F(0.610538) H63A(0.595206)
 H63B(0.542992) H68(0.606541) H67(0.605098) H66(0.543525) H65(0.483394)
 H64(0.484836) H61A(0.559605) H61B(0.506886) H28(0.586941) H6(0.50386)
 H5(0.451585) H3(0.482391) H27(0.565472) H7(0.449219) H8(0.495268) H9(0.57937)
 H11(0.571377) H12(0.487274) H1A(0.5659) H1B(0.560864) H2A(0.599303)
 H2B(0.594284) H13A(0.718438) H13B(0.761614) H30(0.679524) H29(0.651777)
 H58(0.747878) H34(0.781179) H57(0.864524) H54(0.914568) H55(0.881268)
 H32(0.693086) H33(0.688073) H31(0.715926)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.005
_oxdiff_exptl_absorpt_empirical_full_min 0.489
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Cu2 Cu 0.42663(4) 0.08263(5) 0.66195(4) 0.0574(3) Uani 1 1 d . . . . .
Cu4 Cu 0.63357(4) 0.26277(5) 0.75333(5) 0.0639(4) Uani 1 1 d . . . . .
Cu8 Cu 0.6379(2) 0.1876(4) 0.8126(4) 0.0439(11) Uani 0.5 1 d . . P A 1
Cu6 Cu 0.49570(6) 0.15186(5) 0.61858(6) 0.0692(4) Uani 1 1 d . . . . .
Cu7 Cu 0.56339(5) 0.22601(5) 0.62143(5) 0.0700(4) Uani 1 1 d . . . . .
Cu57 Cu 0.47187(18) 0.22764(14) 0.67422(19) 0.0451(8) Uani 0.5 1 d . . P B 1
Cu3 Cu 0.58065(5) 0.33680(7) 0.68109(5) 0.0820(5) Uani 1 1 d . . . . .
Cl53 Cl 0.500000 0.20765(8) 0.750000 0.0365(4) Uani 1 2 d S T P . .
Cu54 Cu 0.43570(9) 0.16393(12) 0.77814(9) 0.0532(6) Uani 0.5 1 d . . P A 1
S13 S 0.60767(6) 0.11722(7) 0.77217(7) 0.0474(4) Uani 1 1 d . . . . .
S2 S 0.50815(7) 0.09458(9) 0.67476(7) 0.0582(5) Uani 1 1 d . . . . .
P34 P 0.38889(7) 0.03804(8) 0.60603(7) 0.0502(5) Uani 1 1 d . . . . .
S5 S 0.52089(7) 0.29405(7) 0.64209(7) 0.0537(5) Uani 1 1 d . . . . .
Cu12 Cu 0.52232(7) 0.11660(8) 0.74864(8) 0.0453(5) Uani 0.5 1 d . . P A -1
S1 S 0.57654(7) 0.32100(9) 0.76064(9) 0.0631(6) Uani 1 1 d . . . . .
S58 S 0.42301(8) 0.19090(8) 0.62928(9) 0.0638(6) Uani 1 1 d . . . . .
S10 S 0.69531(9) 0.23532(11) 0.80133(9) 0.0731(7) Uani 1 1 d . . . . .
S11 S 0.54335(11) 0.17628(10) 0.56034(10) 0.0768(7) Uani 1 1 d . . . . .
P13 P 0.6316(2) 0.3811(3) 0.6490(3) 0.0549(16) Uani 0.561(12) 1 d D U P C 1
S9 S 0.38639(17) 0.21669(19) 0.82016(18) 0.0478(10) Uani 0.5 1 d . . P A 1
C101 C 0.5926(3) 0.3754(3) 0.7965(3) 0.0510(17) Uani 1 1 d . . . . .
H10A H 0.597379 0.366034 0.830804 0.061 Uiso 1 1 calc R U . . .
H10B H 0.623529 0.389510 0.785513 0.061 Uiso 1 1 calc R U . . .
C93 C 0.5443(3) 0.0400(3) 0.6597(3) 0.0546(18) Uani 1 1 d . . . . .
H93A H 0.532501 0.026895 0.628099 0.066 Uiso 1 1 calc R U . . .
H93B H 0.578942 0.049583 0.656838 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4083(3) 0.0469(3) 0.5445(3) 0.0522(17) Uani 1 1 d . . . . .
C35 C 0.3759(4) 0.0409(5) 0.5029(4) 0.090(4) Uani 1 1 d . . . . .
H35 H 0.343031 0.031168 0.507129 0.108 Uiso 1 1 calc R U . . .
C40 C 0.3913(5) 0.0488(6) 0.4588(4) 0.101(4) Uani 1 1 d . . . . .
H40 H 0.369560 0.043876 0.431827 0.121 Uiso 1 1 calc R U . . .
C39 C 0.4388(5) 0.0641(4) 0.4518(4) 0.090(4) Uani 1 1 d . . . . .
H39 H 0.449904 0.068667 0.420095 0.108 Uiso 1 1 calc R U . . .
C38 C 0.4685(4) 0.0725(5) 0.4898(4) 0.086(3) Uani 1 1 d . . . . .
H38 H 0.500109 0.085568 0.485138 0.103 Uiso 1 1 calc R U . . .
C37 C 0.4539(4) 0.0622(5) 0.5369(3) 0.077(3) Uani 1 1 d . . . . .
H37 H 0.476519 0.066227 0.563383 0.092 Uiso 1 1 calc R U . . .
C95 C 0.5693(3) -0.0453(3) 0.6857(3) 0.0568(19) Uani 1 1 d . U . . .
C100 C 0.6191(3) -0.0446(3) 0.6773(3) 0.0595(19) Uani 1 1 d . U . . .
H100 H 0.636005 -0.014114 0.679216 0.071 Uiso 1 1 calc R U . . .
C99 C 0.6449(4) -0.0864(4) 0.6664(4) 0.072(2) Uani 1 1 d . U . . .
H99 H 0.678839 -0.083904 0.661099 0.086 Uiso 1 1 calc R U . . .
C98 C 0.6233(5) -0.1300(5) 0.6632(5) 0.097(4) Uani 1 1 d . U . . .
H98 H 0.641101 -0.158334 0.654249 0.116 Uiso 1 1 calc R U . . .
C97 C 0.5748(6) -0.1333(5) 0.6730(6) 0.107(4) Uani 1 1 d . U . . .
H97 H 0.559386 -0.164592 0.672365 0.129 Uiso 1 1 calc R U . . .
C96 C 0.5468(5) -0.0905(4) 0.6844(5) 0.087(3) Uani 1 1 d . U . . .
H96 H 0.513124 -0.093302 0.690894 0.104 Uiso 1 1 calc R U . . .
C94 C 0.5408(3) 0.0005(3) 0.6972(3) 0.0540(18) Uani 1 1 d . . . . .
H94A H 0.505998 -0.008389 0.700447 0.065 Uiso 1 1 calc R U . . .
H94B H 0.552976 0.013678 0.728630 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3966(3) -0.0268(4) 0.6192(3) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.3992(3) -0.0413(4) 0.6678(4) 0.067(2) Uani 1 1 d . . . . .
H46 H 0.394954 -0.017345 0.692223 0.080 Uiso 1 1 calc R U . . .
C45 C 0.4079(4) -0.0894(4) 0.6808(5) 0.086(4) Uani 1 1 d . . . . .
H45 H 0.409196 -0.098789 0.713750 0.103 Uiso 1 1 calc R U . . .
C44 C 0.4149(4) -0.1244(4) 0.6446(5) 0.080(3) Uani 1 1 d . . . . .
H44 H 0.420668 -0.157739 0.653232 0.096 Uiso 1 1 calc R U . . .
C43 C 0.4134(4) -0.1112(4) 0.5973(5) 0.085(3) Uani 1 1 d . . . . .
H43 H 0.418888 -0.135162 0.573247 0.102 Uiso 1 1 calc R U . . .
C42 C 0.4041(4) -0.0630(4) 0.5840(4) 0.070(2) Uani 1 1 d . . . . .
H42 H 0.402668 -0.054218 0.550919 0.084 Uiso 1 1 calc R U . . .
C102 C 0.5527(3) 0.4131(3) 0.7916(3) 0.059(2) Uani 1 1 d D . . . .
H10C H 0.521187 0.397764 0.799183 0.070 Uiso 0.61(2) 1 calc R U P D 1
H10D H 0.550287 0.424769 0.757814 0.070 Uiso 0.61(2) 1 calc R U P D 1
H10E H 0.544081 0.417183 0.756893 0.070 Uiso 0.39(2) 1 calc R U P D 2
H10F H 0.523522 0.400163 0.807240 0.070 Uiso 0.39(2) 1 calc R U P D 2
C79 C 0.3579(3) 0.2252(3) 0.4960(4) 0.059(2) Uani 1 1 d . . . . .
C84 C 0.3189(3) 0.2594(3) 0.4952(3) 0.059(2) Uani 1 1 d . . . . .
H84 H 0.300426 0.264151 0.523061 0.071 Uiso 1 1 calc R U . . .
C83 C 0.3080(3) 0.2855(3) 0.4541(3) 0.063(2) Uani 1 1 d . . . . .
H83 H 0.281244 0.307716 0.453506 0.076 Uiso 1 1 calc R U . . .
C82 C 0.3346(4) 0.2805(4) 0.4142(4) 0.077(3) Uani 1 1 d . . . . .
H82 H 0.326724 0.299238 0.386152 0.092 Uiso 1 1 calc R U . . .
C81 C 0.3732(4) 0.2477(4) 0.4147(4) 0.082(3) Uani 1 1 d . . . . .
H81 H 0.391961 0.244080 0.386817 0.099 Uiso 1 1 calc R U . . .
C80 C 0.3846(3) 0.2206(4) 0.4548(4) 0.069(2) Uani 1 1 d . . . . .
H80 H 0.411184 0.198285 0.454593 0.082 Uiso 1 1 calc R U . . .
C47 C 0.3230(3) 0.0488(3) 0.6028(3) 0.0498(17) Uani 1 1 d . . . . .
C52 C 0.3070(3) 0.0957(3) 0.6111(3) 0.0542(18) Uani 1 1 d . . . . .
H52 H 0.330477 0.120926 0.616345 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2575(3) 0.1078(4) 0.6122(4) 0.066(2) Uani 1 1 d . . . . .
H51 H 0.247184 0.140603 0.617709 0.080 Uiso 1 1 calc R U . . .
C50 C 0.2241(3) 0.0702(4) 0.6048(5) 0.084(3) Uani 1 1 d . . . . .
H50 H 0.190232 0.077473 0.605003 0.100 Uiso 1 1 calc R U . . .
C49 C 0.2386(4) 0.0230(4) 0.5973(6) 0.093(4) Uani 1 1 d . . . . .
H49 H 0.214853 -0.002272 0.593619 0.112 Uiso 1 1 calc R U . . .
C48 C 0.2882(3) 0.0118(4) 0.5949(5) 0.079(3) Uani 1 1 d . . . . .
H48 H 0.298195 -0.020820 0.587889 0.095 Uiso 1 1 calc R U . . .
C103 C 0.5631(5) 0.4612(3) 0.8282(4) 0.060(3) Uani 0.61(2) 1 d G U P D 1
C107 C 0.5641(5) 0.5071(4) 0.8064(4) 0.066(4) Uani 0.61(2) 1 d G U P D 1
H107 H 0.559301 0.509856 0.772458 0.079 Uiso 0.61(2) 1 calc R U P D 1
C4 C 0.5720(5) 0.5490(3) 0.8342(5) 0.068(4) Uani 0.61(2) 1 d G U P D 1
H4 H 0.572636 0.580398 0.819277 0.082 Uiso 0.61(2) 1 calc R U P D 1
C106 C 0.5790(4) 0.5450(3) 0.8839(5) 0.065(4) Uani 0.61(2) 1 d G U P D 1
H106 H 0.584385 0.573621 0.902864 0.078 Uiso 0.61(2) 1 calc R U P D 1
C105 C 0.5780(4) 0.4991(4) 0.9057(4) 0.066(4) Uani 0.61(2) 1 d G U P D 1
H105 H 0.582798 0.496303 0.939633 0.080 Uiso 0.61(2) 1 calc R U P D 1
C104 C 0.5701(5) 0.4572(3) 0.8779(4) 0.061(3) Uani 0.61(2) 1 d G U P D 1
H104 H 0.569463 0.425761 0.892815 0.073 Uiso 0.61(2) 1 calc R U P D 1
C77 C 0.4075(3) 0.2240(3) 0.5731(3) 0.0551(19) Uani 1 1 d . . . . .
H77A H 0.394632 0.256884 0.581084 0.066 Uiso 1 1 calc R U . . .
H77B H 0.437560 0.228741 0.554931 0.066 Uiso 1 1 calc R U . . .
C111 C 0.7290(3) 0.3509(4) 0.8929(3) 0.065(2) Uani 1 1 d . . . . .
C112 C 0.7689(4) 0.3474(4) 0.9243(5) 0.083(3) Uani 1 1 d . U . . .
H112 H 0.795028 0.325959 0.917221 0.100 Uiso 1 1 calc R U . . .
C113 C 0.7712(6) 0.3752(5) 0.9662(6) 0.101(4) Uani 1 1 d . U . . .
H113 H 0.798043 0.370645 0.988314 0.121 Uiso 1 1 calc R U . . .
C114 C 0.7393(6) 0.4058(5) 0.9757(5) 0.101(4) Uani 1 1 d . U . . .
H114 H 0.743704 0.425844 1.003492 0.121 Uiso 1 1 calc R U . . .
C115 C 0.6977(6) 0.4112(5) 0.9469(6) 0.103(4) Uani 1 1 d . U . . .
H115 H 0.672802 0.433560 0.955410 0.124 Uiso 1 1 calc R U . . .
C116 C 0.6928(4) 0.3833(5) 0.9050(4) 0.087(3) Uani 1 1 d . . . . .
H116 H 0.664319 0.386603 0.884712 0.104 Uiso 1 1 calc R U . . .
C78 C 0.3706(3) 0.1974(3) 0.5422(3) 0.062(2) Uani 1 1 d . . . . .
H78A H 0.340610 0.192472 0.560375 0.074 Uiso 1 1 calc R U . . .
H78B H 0.383563 0.164573 0.533982 0.074 Uiso 1 1 calc R U . . .
C15 C 0.6952(3) 0.3793(4) 0.6661(3) 0.067(2) Uani 1 1 d . . . . .
C16 C 0.7333(3) 0.3942(4) 0.6378(4) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.726009 0.410273 0.608046 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7803(3) 0.3863(4) 0.6517(4) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.805626 0.397155 0.631830 0.085 Uiso 1 1 calc R U . . .
C18 C 0.7919(3) 0.3624(3) 0.6947(4) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.824961 0.357142 0.704815 0.075 Uiso 1 1 calc R U . . .
C19 C 0.7546(3) 0.3467(4) 0.7221(4) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.761677 0.329459 0.751231 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7069(3) 0.3555(4) 0.7079(3) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.681581 0.344770 0.727815 0.087 Uiso 1 1 calc R U . . .
C85 C 0.6542(3) 0.0840(4) 0.7411(3) 0.064(2) Uani 1 1 d . U . . .
H85A H 0.639030 0.053602 0.727835 0.077 Uiso 1 1 calc R U . . .
H85B H 0.663530 0.104240 0.713252 0.077 Uiso 1 1 calc R U . . .
C87 C 0.7335(3) 0.0400(5) 0.7382(3) 0.072(3) Uani 1 1 d . U . . .
C92 C 0.7352(5) -0.0100(6) 0.7360(5) 0.097(4) Uani 1 1 d . U . . .
H92 H 0.712911 -0.028941 0.753718 0.116 Uiso 1 1 calc R U . . .
C91 C 0.7695(5) -0.0341(6) 0.7076(6) 0.108(4) Uani 1 1 d . U . . .
H91 H 0.771075 -0.068946 0.706090 0.129 Uiso 1 1 calc R U . . .
C90 C 0.8004(5) -0.0053(6) 0.6826(5) 0.104(4) Uani 1 1 d . U . . .
H90 H 0.824195 -0.020091 0.663216 0.125 Uiso 1 1 calc R U . . .
C89 C 0.7975(6) 0.0414(7) 0.6849(7) 0.125(5) Uani 1 1 d . U . . .
H89 H 0.819444 0.060624 0.667034 0.150 Uiso 1 1 calc R U . . .
C88 C 0.7643(5) 0.0649(6) 0.7119(5) 0.103(4) Uani 1 1 d . U . . .
H88 H 0.763154 0.099805 0.711931 0.124 Uiso 1 1 calc R U . . .
C69 C 0.3209(4) 0.1926(5) 0.8297(5) 0.087(3) Uani 1 1 d . U . . .
H69A H 0.302865 0.190576 0.798184 0.105 Uiso 0.5 1 calc R U P A 1
H69B H 0.322655 0.159047 0.843510 0.105 Uiso 0.5 1 calc R U P A 1
H69C H 0.301568 0.184816 0.799815 0.105 Uiso 0.5 1 calc R U P A 2
H69D H 0.331763 0.161754 0.845698 0.105 Uiso 0.5 1 calc R U P A 2
C86 C 0.6988(4) 0.0700(5) 0.7673(4) 0.086(3) Uani 1 1 d . U . . .
H86A H 0.690151 0.050816 0.796091 0.104 Uiso 1 1 calc R U . . .
H86B H 0.715849 0.100127 0.778722 0.104 Uiso 1 1 calc R U . . .
C110 C 0.7252(3) 0.3213(4) 0.8491(4) 0.070(2) Uani 1 1 d . . . . .
H11A H 0.758428 0.313023 0.838911 0.084 Uiso 1 1 calc R U . . .
H11B H 0.709140 0.341073 0.823121 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6173(6) 0.4436(7) 0.6583(7) 0.050(4) Uani 0.561(12) 1 d . U P C 1
C25 C 0.6506(6) 0.4790(8) 0.6806(6) 0.049(4) Uani 0.561(12) 1 d . U P C 1
H25 H 0.682243 0.468143 0.690953 0.059 Uiso 0.561(12) 1 calc R U P C 1
C24 C 0.6385(7) 0.5287(9) 0.6876(8) 0.062(5) Uani 0.561(12) 1 d . U P C 1
H24 H 0.660061 0.551211 0.703523 0.075 Uiso 0.561(12) 1 calc R U P C 1
C23 C 0.5900(7) 0.5430(7) 0.6684(8) 0.065(4) Uani 0.561(12) 1 d . U P C 1
H23 H 0.581719 0.576892 0.668646 0.078 Uiso 0.561(12) 1 calc R U P C 1
C22 C 0.5580(6) 0.5127(7) 0.6514(8) 0.068(4) Uani 0.561(12) 1 d . U P C 1
H22 H 0.525865 0.523704 0.643074 0.081 Uiso 0.561(12) 1 calc R U P C 1
C21 C 0.5712(5) 0.4605(7) 0.6447(7) 0.055(4) Uani 0.561(12) 1 d . U P C 1
H21 H 0.547795 0.438396 0.630946 0.066 Uiso 0.561(12) 1 calc R U P C 1
C109 C 0.6972(4) 0.2750(4) 0.8548(4) 0.074(3) Uani 1 1 d . . . . .
H10G H 0.663278 0.283357 0.862894 0.089 Uiso 1 1 calc R U . . .
H10H H 0.711868 0.256285 0.882279 0.089 Uiso 1 1 calc R U . . .
C124 C 0.4912(2) 0.4122(3) 0.5081(3) 0.089(3) Uani 1 1 d G U . . .
H124 H 0.522442 0.421048 0.521156 0.107 Uiso 1 1 calc R U . . .
C123 C 0.4687(3) 0.4410(2) 0.4724(3) 0.078(2) Uani 1 1 d G U . . .
H123 H 0.484597 0.469595 0.461130 0.093 Uiso 1 1 calc R U . . .
C122 C 0.4229(3) 0.4281(3) 0.4533(3) 0.101(4) Uani 1 1 d G U . . .
H122 H 0.407533 0.447807 0.428899 0.121 Uiso 1 1 calc R U . . .
C121 C 0.3996(2) 0.3863(3) 0.4698(3) 0.084(3) Uani 1 1 d G U . . .
H121 H 0.368314 0.377472 0.456693 0.100 Uiso 1 1 calc R U . . .
C120 C 0.4221(2) 0.3575(2) 0.5054(3) 0.073(2) Uani 1 1 d G U . . .
H120 H 0.406158 0.328924 0.516718 0.087 Uiso 1 1 calc R U . . .
C119 C 0.4679(2) 0.3704(3) 0.5246(3) 0.086(2) Uani 1 1 d DG U . . .
C71 C 0.2428(6) 0.2126(5) 0.8713(6) 0.104(3) Uani 1 1 d . U . . .
C76 C 0.2294(6) 0.1634(6) 0.8754(7) 0.118(4) Uani 1 1 d . U . . .
H76 H 0.253788 0.138502 0.876501 0.142 Uiso 1 1 calc R U . . .
C75 C 0.1790(7) 0.1504(7) 0.8781(8) 0.134(4) Uani 1 1 d . U . . .
H75 H 0.170224 0.116957 0.882274 0.160 Uiso 1 1 calc R U . . .
C74 C 0.1426(8) 0.1863(8) 0.8747(8) 0.146(5) Uani 1 1 d . U . . .
H74 H 0.109054 0.177374 0.872211 0.175 Uiso 1 1 calc R U . . .
C73 C 0.1559(7) 0.2323(8) 0.8751(8) 0.138(4) Uani 1 1 d . U . . .
H73 H 0.131864 0.257098 0.878573 0.165 Uiso 1 1 calc R U . . .
C72 C 0.2073(6) 0.2466(6) 0.8703(7) 0.124(4) Uani 1 1 d . U . . .
H72 H 0.215450 0.280243 0.866562 0.149 Uiso 1 1 calc R U . . .
C70 C 0.2928(6) 0.2267(5) 0.8639(6) 0.103(3) Uani 1 1 d . U . . .
H70A H 0.310529 0.227464 0.895614 0.124 Uiso 1 1 calc R U . . .
H70B H 0.293000 0.260501 0.850717 0.124 Uiso 1 1 calc R U . . .
C118 C 0.5011(5) 0.3286(6) 0.5486(6) 0.057(3) Uani 0.5 1 d D U P B 1
H11C H 0.493573 0.295830 0.534708 0.069 Uiso 0.5 1 calc R U P B 1
H11D H 0.536297 0.335725 0.545985 0.069 Uiso 0.5 1 calc R U P B 1
C117 C 0.4846(5) 0.3332(5) 0.6001(6) 0.044(2) Uani 0.5 1 d . U P B 1
H11E H 0.449749 0.323816 0.601284 0.053 Uiso 0.5 1 calc R U P B 1
H11F H 0.487610 0.367904 0.610538 0.053 Uiso 0.5 1 calc R U P B 1
C63 C 0.5886(6) 0.1270(6) 0.5615(7) 0.121(4) Uani 1 1 d D U . . .
H63A H 0.594486 0.116185 0.595206 0.146 Uiso 1 1 calc R U . . .
H63B H 0.575112 0.098701 0.542992 0.146 Uiso 1 1 calc R U . . .
C62 C 0.6676(4) 0.0941(4) 0.5458(5) 0.145(5) Uani 1 1 d DG U . . .
C68 C 0.6771(4) 0.0592(4) 0.5815(4) 0.133(4) Uani 1 1 d G U . . .
H68 H 0.654724 0.054784 0.606541 0.160 Uiso 1 1 calc R U . . .
C67 C 0.7192(4) 0.0309(4) 0.5807(4) 0.117(4) Uani 1 1 d G U . . .
H67 H 0.725716 0.007110 0.605098 0.141 Uiso 1 1 calc R U . . .
C66 C 0.7519(3) 0.0374(4) 0.5441(4) 0.112(3) Uani 1 1 d G U . . .
H66 H 0.780718 0.018074 0.543525 0.134 Uiso 1 1 calc R U . . .
C65 C 0.7424(4) 0.0723(4) 0.5084(4) 0.126(4) Uani 1 1 d G U . . .
H65 H 0.764728 0.076713 0.483394 0.151 Uiso 1 1 calc R U . . .
C64 C 0.7002(5) 0.1006(4) 0.5092(4) 0.133(4) Uani 1 1 d G U . . .
H64 H 0.693737 0.124388 0.484836 0.160 Uiso 1 1 calc R U . . .
C61 C 0.6363(5) 0.1416(6) 0.5410(7) 0.133(4) Uani 1 1 d D U . . .
H61A H 0.651523 0.168976 0.559605 0.160 Uiso 1 1 calc R U . . .
H61B H 0.631858 0.151672 0.506886 0.160 Uiso 1 1 calc R U . . .
C53 C 0.6330(5) 0.3769(5) 0.5840(4) 0.070(5) Uani 0.561(12) 1 d G U P C 1
C28 C 0.6340(5) 0.3294(4) 0.5657(5) 0.086(6) Uani 0.561(12) 1 d DG U P C 1
H28 H 0.633144 0.302077 0.586941 0.103 Uiso 0.561(12) 1 calc R U P C 1
C6 C 0.6363(6) 0.3219(5) 0.5164(5) 0.106(7) Uani 0.561(12) 1 d G U P C 1
H6 H 0.637030 0.289411 0.503860 0.127 Uiso 0.561(12) 1 calc R U P C 1
C5 C 0.6377(7) 0.3619(6) 0.4853(4) 0.113(9) Uani 0.561(12) 1 d G U P C 1
H5 H 0.639237 0.356734 0.451585 0.136 Uiso 0.561(12) 1 calc R U P C 1
C3 C 0.6367(6) 0.4094(5) 0.5036(5) 0.100(7) Uani 0.561(12) 1 d G U P C 1
H3 H 0.637558 0.436723 0.482391 0.120 Uiso 0.561(12) 1 calc R U P C 1
C27 C 0.6344(5) 0.4169(4) 0.5530(5) 0.082(5) Uani 0.561(12) 1 d DG U P C 1
H27 H 0.633672 0.449390 0.565472 0.098 Uiso 0.561(12) 1 calc R U P C 1
C7 C 0.6202(7) 0.4139(6) 0.4834(4) 0.086(8) Uani 0.439(12) 1 d G U P C 2
H7 H 0.617555 0.415754 0.449219 0.103 Uiso 0.439(12) 1 calc R U P C 2
C8 C 0.6201(5) 0.4567(4) 0.5107(4) 0.059(5) Uani 0.439(12) 1 d G U P C 2
H8 H 0.617417 0.487751 0.495268 0.070 Uiso 0.439(12) 1 calc R U P C 2
C9 C 0.6239(5) 0.4540(4) 0.5607(4) 0.057(5) Uani 0.439(12) 1 d G U P C 2
H9 H 0.623856 0.483199 0.579370 0.069 Uiso 0.439(12) 1 calc R U P C 2
C10 C 0.6278(5) 0.4085(5) 0.5833(4) 0.057(5) Uani 0.439(12) 1 d G U P C 2
C11 C 0.6279(6) 0.3657(4) 0.5559(6) 0.076(6) Uani 0.439(12) 1 d G U P C 2
H11 H 0.630572 0.334653 0.571377 0.091 Uiso 0.439(12) 1 calc R U P C 2
C12 C 0.6241(7) 0.3684(4) 0.5060(5) 0.083(7) Uani 0.439(12) 1 d G U P C 2
H12 H 0.624133 0.339203 0.487274 0.099 Uiso 0.439(12) 1 calc R U P C 2
Cu1 Cu 0.42199(7) 0.19165(10) 0.77448(8) 0.0425(5) Uani 0.5 1 d . . P A 2
C1 C 0.5083(7) 0.3155(7) 0.5805(7) 0.062(4) Uani 0.5 1 d . U P B 2
H1A H 0.539098 0.325622 0.565900 0.074 Uiso 0.5 1 calc R U P B 2
H1B H 0.493793 0.288432 0.560864 0.074 Uiso 0.5 1 calc R U P B 2
C2 C 0.4729(8) 0.3589(8) 0.5810(6) 0.073(3) Uani 0.5 1 d D U P B 2
H2A H 0.486838 0.387141 0.599303 0.087 Uiso 0.5 1 calc R U P B 2
H2B H 0.441164 0.349645 0.594284 0.087 Uiso 0.5 1 calc R U P B 2
S8 S 0.36850(17) 0.23149(18) 0.81942(16) 0.0452(10) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.85507(17) 0.26034(15) 0.77004(17) 0.1237(14) Uani 1 1 d . . . . .
Cl2 Cl 0.8429(3) 0.15649(19) 0.7827(3) 0.185(3) Uani 1 1 d . . . . .
C13 C 0.8215(6) 0.2091(6) 0.7537(8) 0.129(6) Uani 1 1 d . . . . .
H13A H 0.822775 0.204393 0.718438 0.155 Uiso 1 1 calc R U . . .
H13B H 0.786981 0.214463 0.761614 0.155 Uiso 1 1 calc R U . . .
Cu5 Cu 0.50165(9) 0.29720(7) 0.76609(8) 0.0515(7) Uani 0.5 1 d . . P B -1
Cu9 Cu 0.6264(2) 0.1811(3) 0.8149(4) 0.0621(17) Uani 0.5 1 d . . P A 2
Cu10 Cu 0.4740(2) 0.24609(19) 0.6806(2) 0.0719(16) Uani 0.5 1 d . . P B 2
P1 P 0.6281(4) 0.4027(4) 0.6498(4) 0.058(2) Uani 0.439(12) 1 d . U P C 2
C30 C 0.5614(9) 0.5334(9) 0.6789(9) 0.063(5) Uani 0.439(12) 1 d . U P C 2
H30 H 0.529215 0.546355 0.679524 0.076 Uiso 0.439(12) 1 calc R U P C 2
C29 C 0.5696(10) 0.4830(11) 0.6641(11) 0.072(6) Uani 0.439(12) 1 d . U P C 2
H29 H 0.543456 0.463218 0.651777 0.087 Uiso 0.439(12) 1 calc R U P C 2
C26 C 0.6181(7) 0.4641(9) 0.6686(7) 0.042(4) Uani 0.439(12) 1 d . U P C 2
C56 C 0.5637(6) 0.4606(3) 0.8114(5) 0.041(5) Uani 0.39(2) 1 d DG U P D 2
C58 C 0.5623(6) 0.5017(4) 0.7817(5) 0.049(5) Uani 0.39(2) 1 d G U P D 2
H58 H 0.557524 0.497902 0.747878 0.059 Uiso 0.39(2) 1 calc R U P D 2
C34 C 0.5678(6) 0.5484(3) 0.8015(6) 0.054(6) Uani 0.39(2) 1 d G U P D 2
H34 H 0.566881 0.576469 0.781179 0.065 Uiso 0.39(2) 1 calc R U P D 2
C57 C 0.5748(5) 0.5540(4) 0.8510(7) 0.048(6) Uani 0.39(2) 1 d G U P D 2
H57 H 0.578624 0.585849 0.864524 0.057 Uiso 0.39(2) 1 calc R U P D 2
C54 C 0.5762(6) 0.5129(5) 0.8807(5) 0.056(6) Uani 0.39(2) 1 d G U P D 2
H54 H 0.581009 0.516660 0.914568 0.068 Uiso 0.39(2) 1 calc R U P D 2
C55 C 0.5707(6) 0.4662(4) 0.8610(5) 0.047(5) Uani 0.39(2) 1 d G U P D 2
H55 H 0.571651 0.438091 0.881268 0.056 Uiso 0.39(2) 1 calc R U P D 2
C32 C 0.5975(9) 0.5595(10) 0.6907(10) 0.065(6) Uani 0.439(12) 1 d . U P C 2
H32 H 0.590989 0.593646 0.693086 0.078 Uiso 0.439(12) 1 calc R U P C 2
C33 C 0.6546(13) 0.4993(13) 0.6863(12) 0.072(8) Uani 0.439(12) 1 d . U P C 2
H33 H 0.687647 0.488782 0.688073 0.087 Uiso 0.439(12) 1 calc R U P C 2
C31 C 0.6448(12) 0.5461(12) 0.7007(12) 0.077(8) Uani 0.439(12) 1 d . U P C 2
H31 H 0.668293 0.567171 0.715926 0.093 Uiso 0.439(12) 1 calc R U P C 2
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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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'
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
S13 Cu2 Cu6 110.55(7) 2_656 . ?
S2 Cu2 Cu6 48.14(7) . . ?
S2 Cu2 S13 104.23(8) . 2_656 ?
P34 Cu2 Cu6 110.79(7) . . ?
P34 Cu2 S13 126.52(8) . 2_656 ?
P34 Cu2 S2 128.58(9) . . ?
S1 Cu4 Cu8 120.7(2) . . ?
S1 Cu4 S10 134.04(12) . . ?
S1 Cu4 S9 107.66(13) . 2_656 ?
S1 Cu4 Cu1 98.79(8) . 2_656 ?
S1 Cu4 Cu9 116.01(19) . . ?
S10 Cu4 Cu8 49.61(15) . . ?
S10 Cu4 S9 117.85(14) . 2_656 ?
S10 Cu4 Cu1 110.76(11) . 2_656 ?
S10 Cu4 Cu9 56.24(16) . . ?
S9 Cu4 Cu8 97.4(3) 2_656 . ?
S9 Cu4 Cu1 41.22(13) 2_656 2_656 ?
Cu1 Cu4 Cu9 62.19(19) 2_656 . ?
S8 Cu4 S1 111.33(14) 2_656 . ?
S8 Cu4 S10 114.35(15) 2_656 . ?
S8 Cu4 Cu9 104.7(3) 2_656 . ?
S13 Cu8 Cu4 109.1(4) . . ?
S13 Cu8 S58 96.4(2) . 2_656 ?
S58 Cu8 Cu4 112.4(4) 2_656 . ?
S10 Cu8 Cu4 55.5(2) . . ?
S10 Cu8 S13 133.8(5) . . ?
S10 Cu8 S58 129.7(5) . 2_656 ?
Cu7 Cu6 Cu2 154.13(7) . . ?
Cu57 Cu6 Cu2 94.72(12) . . ?
Cu57 Cu6 Cu7 66.08(11) . . ?
S2 Cu6 Cu2 49.59(6) . . ?
S2 Cu6 Cu7 114.17(9) . . ?
S2 Cu6 Cu57 99.75(14) . . ?
S2 Cu6 S58 110.28(10) . . ?
S58 Cu6 Cu2 70.70(7) . . ?
S58 Cu6 Cu7 104.25(8) . . ?
S58 Cu6 Cu57 48.23(12) . . ?
S11 Cu6 Cu2 152.94(10) . . ?
S11 Cu6 Cu7 52.01(9) . . ?
S11 Cu6 Cu57 110.70(14) . . ?
S11 Cu6 S2 130.00(11) . . ?
S11 Cu6 S58 119.64(11) . . ?
Cu6 Cu7 Cu57 55.86(8) . . ?
Cu6 Cu7 Cu1 82.37(7) . 2_656 ?
Cu6 Cu7 Cu10 65.87(9) . . ?
Cu57 Cu7 Cu1 67.56(12) . 2_656 ?
S5 Cu7 Cu6 104.76(8) . . ?
S5 Cu7 Cu57 53.81(10) . . ?
S5 Cu7 Cu1 93.50(8) . 2_656 ?
S5 Cu7 S8 99.56(13) . 2_656 ?
S5 Cu7 Cu10 44.63(11) . . ?
S11 Cu7 Cu6 51.81(9) . . ?
S11 Cu7 Cu57 101.41(12) . . ?
S11 Cu7 S5 125.04(11) . . ?
S11 Cu7 Cu1 123.85(10) . 2_656 ?
S11 Cu7 S8 135.32(15) . 2_656 ?
S11 Cu7 Cu10 109.86(13) . . ?
S9 Cu7 Cu6 110.90(16) 2_656 . ?
S9 Cu7 Cu57 99.34(17) 2_656 . ?
S9 Cu7 S5 103.31(15) 2_656 . ?
S9 Cu7 S11 130.66(17) 2_656 . ?
S9 Cu7 Cu1 34.19(14) 2_656 2_656 ?
S9 Cu7 S8 13.52(14) 2_656 2_656 ?
S8 Cu7 Cu6 124.30(13) 2_656 . ?
S8 Cu7 Cu10 103.61(16) 2_656 . ?
Cu6 Cu57 Cu7 58.06(11) . . ?
Cl53 Cu57 Cu6 105.57(18) . . ?
Cl53 Cu57 Cu7 100.97(17) . . ?
Cl53 Cu57 S5 110.01(18) . . ?
S5 Cu57 Cu6 102.15(19) . . ?
S5 Cu57 Cu7 48.72(11) . . ?
S58 Cu57 Cu6 56.02(12) . . ?
S58 Cu57 Cu7 103.7(2) . . ?
S58 Cu57 Cl53 129.4(2) . . ?
S58 Cu57 S5 119.5(3) . . ?
S5 Cu3 S1 108.11(10) . . ?
S5 Cu3 P1 127.3(2) . . ?
S1 Cu3 P1 123.0(3) . . ?
P13 Cu3 S5 125.6(2) . . ?
P13 Cu3 S1 126.2(2) . . ?
Cu57 Cl53 Cu57 152.4(2) . 2_656 ?
Cu57 Cl53 Cu54 101.59(14) . . ?
Cu57 Cl53 Cu54 92.70(14) . 2_656 ?
Cu57 Cl53 Cu54 101.59(14) 2_656 2_656 ?
Cu57 Cl53 Cu54 92.70(14) 2_656 . ?
Cu57 Cl53 Cu12 106.91(12) . . ?
Cu57 Cl53 Cu12 99.91(11) 2_656 . ?
Cu57 Cl53 Cu1 93.35(14) . 2_656 ?
Cu57 Cl53 Cu1 91.81(14) 2_656 2_656 ?
Cu57 Cl53 Cu5 66.15(11) 2_656 . ?
Cu57 Cl53 Cu5 86.29(12) . . ?
Cu57 Cl53 Cu10 13.45(14) 2_656 2_656 ?
Cu57 Cl53 Cu10 138.96(19) . 2_656 ?
Cu54 Cl53 Cu54 117.32(19) 2_656 . ?
Cu54 Cl53 Cu12 45.74(10) 2_656 . ?
Cu54 Cl53 Cu12 71.83(11) . . ?
Cu54 Cl53 Cu1 137.38(17) . 2_656 ?
Cu54 Cl53 Cu1 21.24(7) 2_656 2_656 ?
Cu54 Cl53 Cu5 124.33(12) 2_656 . ?
Cu54 Cl53 Cu5 117.33(11) . . ?
Cu5 Cl53 Cu12 162.65(7) . . ?
Cu10 Cl53 Cu1 95.80(19) 2_656 . ?
Cu10 Cl53 Cu1 94.11(18) . . ?
Cu10 Cl53 Cu10 125.5(3) . 2_656 ?
Cl53 Cu54 S2 95.48(11) . 2_656 ?
Cl53 Cu54 Cu12 58.42(8) . . ?
Cl53 Cu54 S9 108.71(17) . . ?
S13 Cu54 Cl53 119.16(12) 2_656 . ?
S13 Cu54 S2 100.74(14) 2_656 2_656 ?
S13 Cu54 Cu12 89.57(11) 2_656 . ?
S13 Cu54 S9 111.46(16) 2_656 . ?
S2 Cu54 Cu12 50.64(8) 2_656 . ?
S9 Cu54 S2 120.96(17) . 2_656 ?
S9 Cu54 Cu12 158.96(16) . . ?
Cu2 S13 Cu8 95.8(2) 2_656 . ?
Cu2 S13 Cu12 77.93(8) 2_656 . ?
Cu2 S13 Cu1 127.34(9) 2_656 2_656 ?
Cu8 S13 Cu12 117.2(2) . . ?
Cu8 S13 Cu1 72.2(2) . 2_656 ?
Cu54 S13 Cu2 121.07(10) 2_656 2_656 ?
Cu54 S13 Cu8 90.3(3) 2_656 . ?
Cu54 S13 Cu12 48.35(10) 2_656 . ?
Cu54 S13 Cu1 19.16(8) 2_656 2_656 ?
Cu12 S13 Cu1 64.80(8) . 2_656 ?
C85 S13 Cu2 119.6(3) . 2_656 ?
C85 S13 Cu8 113.1(4) . . ?
C85 S13 Cu54 111.0(3) . 2_656 ?
C85 S13 Cu12 124.2(3) . . ?
C85 S13 Cu1 112.0(3) . 2_656 ?
C85 S13 Cu9 120.6(4) . . ?
Cu2 S2 Cu54 134.88(10) . 2_656 ?
Cu6 S2 Cu2 82.27(8) . . ?
Cu6 S2 Cu54 85.50(10) . 2_656 ?
Cu12 S2 Cu2 109.27(11) . . ?
Cu12 S2 Cu6 119.37(13) . . ?
Cu12 S2 Cu54 43.63(9) . 2_656 ?
C93 S2 Cu2 112.5(3) . . ?
C93 S2 Cu6 118.4(3) . . ?
C93 S2 Cu54 111.5(3) . 2_656 ?
C93 S2 Cu12 111.1(3) . . ?
C36 P34 Cu2 116.3(3) . . ?
C36 P34 C47 104.7(4) . . ?
C41 P34 Cu2 110.3(3) . . ?
C41 P34 C36 106.3(4) . . ?
C41 P34 C47 105.8(4) . . ?
C47 P34 Cu2 112.6(3) . . ?
Cu7 S5 Cu57 77.47(13) . . ?
Cu3 S5 Cu7 99.90(10) . . ?
Cu3 S5 Cu57 127.34(15) . . ?
C117 S5 Cu7 125.5(5) . . ?
C117 S5 Cu57 111.6(5) . . ?
C117 S5 Cu3 111.8(4) . . ?
C1 S5 Cu7 96.0(6) . . ?
C1 S5 Cu3 113.2(6) . . ?
C1 S5 Cu10 124.3(6) . . ?
Cu10 S5 Cu7 87.2(2) . . ?
Cu10 S5 Cu3 120.84(18) . . ?
Cl53 Cu12 Cu54 49.76(7) . . ?
S13 Cu12 Cl53 102.72(9) . . ?
S13 Cu12 Cu54 136.97(11) . . ?
S2 Cu12 Cl53 104.39(10) . . ?
S2 Cu12 Cu54 106.04(10) . . ?
S2 Cu12 S13 113.55(11) . . ?
Cu4 S1 Cu3 89.21(10) . . ?
C101 S1 Cu4 117.9(2) . . ?
C101 S1 Cu3 111.1(3) . . ?
C101 S1 Cu5 114.4(3) . . ?
Cu5 S1 Cu4 117.48(13) . . ?
Cu5 S1 Cu3 101.94(10) . . ?
Cu6 S58 Cu8 135.3(2) . 2_656 ?
Cu6 S58 Cu10 83.12(18) . . ?
Cu57 S58 Cu8 93.7(3) . 2_656 ?
Cu57 S58 Cu6 75.76(15) . . ?
Cu57 S58 Cu9 92.1(3) . 2_656 ?
C77 S58 Cu8 116.8(4) . 2_656 ?
C77 S58 Cu6 107.0(3) . . ?
C77 S58 Cu57 113.7(3) . . ?
C77 S58 Cu9 123.4(4) . 2_656 ?
C77 S58 Cu10 107.5(3) . . ?
Cu9 S58 Cu6 128.4(2) 2_656 . ?
Cu9 S58 Cu10 91.0(3) 2_656 . ?
Cu4 S10 Cu9 73.8(2) . . ?
Cu8 S10 Cu4 74.8(3) . . ?
C109 S10 Cu4 106.5(4) . . ?
C109 S10 Cu8 104.1(4) . . ?
C109 S10 Cu9 103.2(4) . . ?
Cu6 S11 Cu7 76.18(10) . . ?
C63 S11 Cu6 100.6(5) . . ?
C63 S11 Cu7 106.6(6) . . ?
C15 P13 Cu3 122.3(5) . . ?
C15 P13 C53 101.9(6) . . ?
C20 P13 Cu3 109.9(7) . . ?
C20 P13 C15 101.9(7) . . ?
C20 P13 C53 102.7(8) . . ?
C53 P13 Cu3 115.7(5) . . ?
Cu7 S9 Cu4 134.7(2) 2_656 2_656 ?
Cu7 S9 Cu54 94.9(2) 2_656 . ?
Cu54 S9 Cu4 90.80(19) . 2_656 ?
C69 S9 Cu4 96.2(5) . 2_656 ?
C69 S9 Cu7 121.2(5) . 2_656 ?
C69 S9 Cu54 114.8(4) . . ?
S1 C101 H10A 109.6 . . ?
S1 C101 H10B 109.6 . . ?
H10A C101 H10B 108.1 . . ?
C102 C101 S1 110.1(5) . . ?
C102 C101 H10A 109.6 . . ?
C102 C101 H10B 109.6 . . ?
S2 C93 H93A 109.3 . . ?
S2 C93 H93B 109.3 . . ?
H93A C93 H93B 107.9 . . ?
C94 C93 S2 111.7(6) . . ?
C94 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
C35 C36 P34 123.0(7) . . ?
C37 C36 P34 119.6(7) . . ?
C37 C36 C35 117.3(8) . . ?
C36 C35 H35 119.5 . . ?
C40 C35 C36 121.0(10) . . ?
C40 C35 H35 119.5 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.7(11) . . ?
C39 C40 H40 119.7 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.3(11) . . ?
C38 C39 H39 120.3 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C37 121.2(10) . . ?
C37 C38 H38 119.4 . . ?
C36 C37 C38 120.3(9) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C100 C95 C94 122.7(7) . . ?
C96 C95 C100 116.7(9) . . ?
C96 C95 C94 120.5(9) . . ?
C95 C100 H100 118.7 . . ?
C99 C100 C95 122.5(9) . . ?
C99 C100 H100 118.7 . . ?
C100 C99 H99 119.3 . . ?
C98 C99 C100 121.5(12) . . ?
C98 C99 H99 119.3 . . ?
C99 C98 H98 120.7 . . ?
C99 C98 C97 118.6(12) . . ?
C97 C98 H98 120.7 . . ?
C98 C97 H97 119.3 . . ?
C98 C97 C96 121.4(12) . . ?
C96 C97 H97 119.3 . . ?
C95 C96 C97 119.2(12) . . ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C93 C94 C95 113.3(7) . . ?
C93 C94 H94A 108.9 . . ?
C93 C94 H94B 108.9 . . ?
C95 C94 H94A 108.9 . . ?
C95 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C46 C41 P34 117.8(8) . . ?
C42 C41 P34 124.1(7) . . ?
C42 C41 C46 117.9(9) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.3(11) . . ?
C45 C46 H46 119.4 . . ?
C46 C45 H45 120.5 . . ?
C46 C45 C44 119.0(11) . . ?
C44 C45 H45 120.5 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.8(10) . . ?
C43 C44 H44 119.6 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.4(12) . . ?
C42 C43 H43 119.8 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(10) . . ?
C43 C42 H42 119.7 . . ?
C101 C102 H10C 109.3 . . ?
C101 C102 H10D 109.3 . . ?
C101 C102 H10E 108.3 . . ?
C101 C102 H10F 108.3 . . ?
C101 C102 C103 111.8(7) . . ?
H10C C102 H10D 107.9 . . ?
H10E C102 H10F 107.4 . . ?
C103 C102 H10C 109.3 . . ?
C103 C102 H10D 109.3 . . ?
C56 C102 C101 116.1(9) . . ?
C56 C102 H10E 108.3 . . ?
C56 C102 H10F 108.3 . . ?
C84 C79 C78 119.4(9) . . ?
C80 C79 C84 117.9(9) . . ?
C80 C79 C78 122.7(8) . . ?
C79 C84 H84 120.1 . . ?
C83 C84 C79 119.7(9) . . ?
C83 C84 H84 120.1 . . ?
C84 C83 H83 119.3 . . ?
C82 C83 C84 121.5(9) . . ?
C82 C83 H83 119.3 . . ?
C83 C82 H82 120.3 . . ?
C83 C82 C81 119.4(10) . . ?
C81 C82 H82 120.3 . . ?
C82 C81 H81 119.7 . . ?
C80 C81 C82 120.5(11) . . ?
C80 C81 H81 119.7 . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.0(9) . . ?
C81 C80 H80 119.5 . . ?
C52 C47 P34 117.5(6) . . ?
C52 C47 C48 118.4(8) . . ?
C48 C47 P34 124.0(7) . . ?
C47 C52 H52 118.6 . . ?
C47 C52 C51 122.7(8) . . ?
C51 C52 H52 118.6 . . ?
C52 C51 H51 121.4 . . ?
C50 C51 C52 117.3(9) . . ?
C50 C51 H51 121.4 . . ?
C51 C50 H50 119.1 . . ?
C49 C50 C51 121.8(9) . . ?
C49 C50 H50 119.1 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(9) . . ?
C48 C49 H49 119.9 . . ?
C47 C48 C49 119.5(10) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C107 C103 C102 116.2(7) . . ?
C107 C103 C104 120.0 . . ?
C104 C103 C102 123.8(7) . . ?
C103 C107 H107 120.0 . . ?
C103 C107 C4 120.0 . . ?
C4 C107 H107 120.0 . . ?
C107 C4 H4 120.0 . . ?
C107 C4 C106 120.0 . . ?
C106 C4 H4 120.0 . . ?
C4 C106 H106 120.0 . . ?
C105 C106 C4 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
S58 C77 H77A 109.1 . . ?
S58 C77 H77B 109.1 . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 S58 112.5(6) . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
C112 C111 C116 116.8(10) . . ?
C112 C111 C110 121.5(10) . . ?
C116 C111 C110 121.7(9) . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.3(12) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 118.9 . . ?
C114 C113 C112 122.2(13) . . ?
C114 C113 H113 118.9 . . ?
C113 C114 H114 119.3 . . ?
C113 C114 C115 121.5(15) . . ?
C115 C114 H114 119.3 . . ?
C114 C115 H115 120.7 . . ?
C114 C115 C116 118.7(14) . . ?
C116 C115 H115 120.7 . . ?
C111 C116 C115 120.3(11) . . ?
C111 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C79 C78 H78A 109.2 . . ?
C79 C78 H78B 109.2 . . ?
C77 C78 C79 112.0(7) . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C16 C15 P13 125.8(8) . . ?
C16 C15 P1 119.0(8) . . ?
C14 C15 P13 116.0(7) . . ?
C14 C15 C16 117.6(8) . . ?
C14 C15 P1 122.6(8) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(9) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(9) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.3(8) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C14 120.7(9) . . ?
C14 C19 H19 119.7 . . ?
C15 C14 C19 121.5(9) . . ?
C15 C14 H14 119.2 . . ?
C19 C14 H14 119.2 . . ?
S13 C85 H85A 107.5 . . ?
S13 C85 H85B 107.5 . . ?
H85A C85 H85B 107.0 . . ?
C86 C85 S13 119.1(7) . . ?
C86 C85 H85A 107.5 . . ?
C86 C85 H85B 107.5 . . ?
C92 C87 C86 126.1(12) . . ?
C88 C87 C92 117.6(11) . . ?
C88 C87 C86 116.4(12) . . ?
C87 C92 H92 119.5 . . ?
C87 C92 C91 121.0(15) . . ?
C91 C92 H92 119.5 . . ?
C92 C91 H91 121.4 . . ?
C90 C91 C92 117.2(15) . . ?
C90 C91 H91 121.4 . . ?
C91 C90 H90 119.8 . . ?
C89 C90 C91 120.4(15) . . ?
C89 C90 H90 119.8 . . ?
C90 C89 H89 118.7 . . ?
C90 C89 C88 122.7(18) . . ?
C88 C89 H89 118.7 . . ?
C87 C88 C89 121.1(16) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
S9 C69 H69A 109.4 . . ?
S9 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
H69C C69 H69D 109.9 . . ?
C70 C69 S9 111.3(9) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C70 C69 H69C 112.3 . . ?
C70 C69 H69D 112.3 . . ?
C70 C69 S8 97.4(9) . . ?
S8 C69 H69C 112.3 . . ?
S8 C69 H69D 112.3 . . ?
C85 C86 C87 114.0(9) . . ?
C85 C86 H86A 108.7 . . ?
C85 C86 H86B 108.7 . . ?
C87 C86 H86A 108.7 . . ?
C87 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
C111 C110 H11A 108.9 . . ?
C111 C110 H11B 108.9 . . ?
C111 C110 C109 113.6(8) . . ?
H11A C110 H11B 107.7 . . ?
C109 C110 H11A 108.9 . . ?
C109 C110 H11B 108.9 . . ?
C25 C20 P13 124.3(13) . . ?
C21 C20 P13 119.0(14) . . ?
C21 C20 C25 116.7(17) . . ?
C20 C25 H25 118.4 . . ?
C24 C25 C20 123.3(15) . . ?
C24 C25 H25 118.4 . . ?
C25 C24 H24 122.6 . . ?
C25 C24 C23 114.9(19) . . ?
C23 C24 H24 122.6 . . ?
C24 C23 H23 117.9 . . ?
C22 C23 C24 124.2(19) . . ?
C22 C23 H23 117.9 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(17) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 C22 120.7(16) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
S10 C109 H10G 108.7 . . ?
S10 C109 H10H 108.7 . . ?
C110 C109 S10 114.2(7) . . ?
C110 C109 H10G 108.7 . . ?
C110 C109 H10H 108.7 . . ?
H10G C109 H10H 107.6 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C119 120.0 . . ?
C119 C124 H124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C124 C119 C118 117.5(7) . . ?
C124 C119 C2 117.3(9) . . ?
C120 C119 C124 120.0 . . ?
C120 C119 C118 118.3(7) . . ?
C120 C119 C2 111.7(9) . . ?
C76 C71 C70 121.3(13) . . ?
C72 C71 C76 118.2(16) . . ?
C72 C71 C70 120.2(15) . . ?
C71 C76 H76 120.1 . . ?
C71 C76 C75 119.8(16) . . ?
C75 C76 H76 120.1 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 C76 120.9(18) . . ?
C74 C75 H75 119.5 . . ?
C75 C74 H74 120.9 . . ?
C73 C74 C75 118(2) . . ?
C73 C74 H74 120.9 . . ?
C74 C73 H73 119.3 . . ?
C74 C73 C72 121.4(18) . . ?
C72 C73 H73 119.3 . . ?
C71 C72 C73 120.7(17) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
C71 C70 C69 114.8(13) . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H70A C70 H70B 107.5 . . ?
C119 C118 H11C 112.0 . . ?
C119 C118 H11D 112.0 . . ?
H11C C118 H11D 109.7 . . ?
C117 C118 C119 98.7(11) . . ?
C117 C118 H11C 112.0 . . ?
C117 C118 H11D 112.0 . . ?
S5 C117 H11E 109.2 . . ?
S5 C117 H11F 109.2 . . ?
C118 C117 S5 112.1(10) . . ?
C118 C117 H11E 109.2 . . ?
C118 C117 H11F 109.2 . . ?
H11E C117 H11F 107.9 . . ?
S11 C63 H63A 108.8 . . ?
S11 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C61 C63 S11 113.6(11) . . ?
C61 C63 H63A 108.8 . . ?
C61 C63 H63B 108.8 . . ?
C68 C62 C64 120.0 . . ?
C68 C62 C61 135.8(10) . . ?
C64 C62 C61 101.5(10) . . ?
C62 C68 H68 120.0 . . ?
C62 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C62 C64 H64 120.0 . . ?
C65 C64 C62 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C61 C62 103.5(12) . . ?
C63 C61 H61A 111.1 . . ?
C63 C61 H61B 111.1 . . ?
C62 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
H61A C61 H61B 109.0 . . ?
C28 C53 P13 115.1(8) . . ?
C28 C53 C27 120.0 . . ?
C27 C53 P13 124.9(8) . . ?
C53 C28 H28 120.0 . . ?
C6 C28 C53 120.0 . . ?
C6 C28 H28 120.0 . . ?
C28 C6 H6 120.0 . . ?
C28 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 C5 C6 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C5 C3 C27 120.0 . . ?
C27 C3 H3 120.0 . . ?
C53 C27 H27 120.0 . . ?
C3 C27 C53 120.0 . . ?
C3 C27 H27 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C12 120.0 . . ?
C12 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 P1 121.5(8) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 P1 118.3(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
Cu4 Cu1 Cu7 96.33(9) 2_656 2_656 ?
Cu4 Cu1 Cu9 63.33(17) 2_656 2_656 ?
Cl53 Cu1 Cu4 108.36(11) . 2_656 ?
Cl53 Cu1 Cu7 97.49(8) . 2_656 ?
Cl53 Cu1 S13 106.53(11) . 2_656 ?
Cl53 Cu1 Cu9 99.91(18) . 2_656 ?
S13 Cu1 Cu4 105.93(9) 2_656 2_656 ?
S13 Cu1 Cu7 139.60(11) 2_656 2_656 ?
S13 Cu1 Cu9 47.6(2) 2_656 2_656 ?
S8 Cu1 Cl53 134.82(17) . . ?
S5 C1 H1A 109.7 . . ?
S5 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 S5 109.7(13) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C119 C2 H2A 111.8 . . ?
C119 C2 H2B 111.8 . . ?
C1 C2 C119 100.1(14) . . ?
C1 C2 H2A 111.8 . . ?
C1 C2 H2B 111.8 . . ?
H2A C2 H2B 109.5 . . ?
Cu4 S8 Cu7 129.5(2) 2_656 2_656 ?
Cu4 S8 Cu1 70.69(15) 2_656 . ?
C69 S8 Cu4 113.5(5) . 2_656 ?
C69 S8 Cu7 114.7(5) . 2_656 ?
C69 S8 Cu1 108.1(5) . . ?
Cl1 C13 Cl2 112.2(10) . . ?
Cl1 C13 H13A 109.2 . . ?
Cl1 C13 H13B 109.2 . . ?
Cl2 C13 H13A 109.2 . . ?
Cl2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
S1 Cu5 Cl53 107.04(11) . . ?
S13 Cu9 Cu4 108.8(4) . . ?
S13 Cu9 S10 124.9(4) . . ?
S13 Cu9 Cu1 59.8(3) . 2_656 ?
S58 Cu9 Cu4 114.1(4) 2_656 . ?
S58 Cu9 S13 111.1(3) 2_656 . ?
S58 Cu9 S10 124.0(4) 2_656 . ?
S58 Cu9 Cu1 110.2(3) 2_656 2_656 ?
S10 Cu9 Cu4 49.94(17) . . ?
S10 Cu9 Cu1 98.4(3) . 2_656 ?
Cu1 Cu9 Cu4 54.5(2) 2_656 . ?
Cl53 Cu10 Cu7 98.1(2) . . ?
Cl53 Cu10 S58 111.2(2) . . ?
S5 Cu10 Cu7 48.13(16) . . ?
S5 Cu10 Cl53 121.7(3) . . ?
S5 Cu10 S58 114.8(3) . . ?
S58 Cu10 Cu7 91.7(2) . . ?
C15 P1 Cu3 100.7(5) . . ?
C10 P1 Cu3 116.3(6) . . ?
C10 P1 C15 103.0(7) . . ?
C26 P1 Cu3 120.4(8) . . ?
C26 P1 C15 112.8(8) . . ?
C26 P1 C10 102.6(9) . . ?
C29 C30 H30 120.7 . . ?
C32 C30 H30 120.7 . . ?
C32 C30 C29 119(2) . . ?
C30 C29 H29 121.0 . . ?
C26 C29 C30 118(2) . . ?
C26 C29 H29 121.0 . . ?
C29 C26 P1 117.8(19) . . ?
C29 C26 C33 115(3) . . ?
C33 C26 P1 127.3(19) . . ?
C58 C56 C102 119.7(9) . . ?
C58 C56 C55 120.0 . . ?
C55 C56 C102 119.9(9) . . ?
C56 C58 H58 120.0 . . ?
C34 C58 C56 120.0 . . ?
C34 C58 H58 120.0 . . ?
C58 C34 H34 120.0 . . ?
C58 C34 C57 120.0 . . ?
C57 C34 H34 120.0 . . ?
C34 C57 H57 120.0 . . ?
C54 C57 C34 120.0 . . ?
C54 C57 H57 120.0 . . ?
C57 C54 H54 120.0 . . ?
C57 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C30 C32 H32 115.1 . . ?
C30 C32 C31 130(3) . . ?
C31 C32 H32 115.1 . . ?
C26 C33 H33 117.6 . . ?
C31 C33 C26 125(3) . . ?
C31 C33 H33 117.6 . . ?
C32 C31 C33 113(3) . . ?
C32 C31 H31 123.7 . . ?
C33 C31 H31 123.7 . . ?
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
Cu2 Cu6 2.958(2) . ?
Cu2 S13 2.290(2) 2_656 ?
Cu2 S2 2.273(2) . ?
Cu2 P34 2.199(2) . ?
Cu4 Cu8 2.626(9) . ?
Cu4 S1 2.240(3) . ?
Cu4 S10 2.244(2) . ?
Cu4 S9 2.441(5) 2_656 ?
Cu4 Cu1 2.564(3) 2_656 ?
Cu4 S8 2.192(5) 2_656 ?
Cu4 Cu9 2.815(9) . ?
Cu8 S13 2.356(9) . ?
Cu8 S58 2.366(8) 2_656 ?
Cu8 S10 2.072(6) . ?
Cu6 Cu7 2.740(2) . ?
Cu6 Cu57 2.673(4) . ?
Cu6 S2 2.223(3) . ?
Cu6 S58 2.287(3) . ?
Cu6 S11 2.218(3) . ?
Cu7 Cu57 2.952(5) . ?
Cu7 S5 2.272(3) . ?
Cu7 S11 2.224(3) . ?
Cu7 S9 2.104(5) 2_656 ?
Cu7 Cu1 3.052(3) 2_656 ?
Cu7 S8 2.446(5) 2_656 ?
Cu7 Cu10 3.048(7) . ?
Cu57 Cl53 2.281(6) . ?
Cu57 S5 2.440(5) . ?
Cu57 S58 2.056(5) . ?
Cu3 S5 2.254(2) . ?
Cu3 S1 2.258(3) . ?
Cu3 P13 2.070(8) . ?
Cu3 P1 2.397(10) . ?
Cl53 Cu54 2.287(2) . ?
Cl53 Cu54 2.287(2) 2_656 ?
Cl53 Cu12 2.553(3) . ?
Cl53 Cu1 2.309(2) . ?
Cl53 Cu1 2.309(2) 2_656 ?
Cl53 Cu5 2.478(3) . ?
Cl53 Cu10 2.285(6) . ?
Cl53 Cu10 2.285(6) 2_656 ?
Cu54 S13 2.205(3) 2_656 ?
Cu54 S2 2.737(4) 2_656 ?
Cu54 Cu12 2.847(4) . ?
Cu54 S9 2.316(6) . ?
S13 Cu12 2.406(2) . ?
S13 C85 1.809(9) . ?
S13 Cu1 2.523(3) 2_656 ?
S13 Cu9 2.157(10) . ?
S2 Cu12 2.160(3) . ?
S2 C93 1.843(8) . ?
P34 C36 1.824(8) . ?
P34 C41 1.814(10) . ?
P34 C47 1.829(8) . ?
S5 C117 1.844(14) . ?
S5 C1 1.83(2) . ?
S5 Cu10 2.144(6) . ?
S1 C101 1.830(8) . ?
S1 Cu5 2.163(3) . ?
S58 C77 1.837(9) . ?
S58 Cu9 2.111(9) 2_656 ?
S58 Cu10 2.469(5) . ?
S10 C109 1.836(12) . ?
S10 Cu9 2.437(7) . ?
S11 C63 1.825(16) . ?
P13 C15 1.790(11) . ?
P13 C20 1.767(19) . ?
P13 C53 1.810(13) . ?
S9 C69 1.939(12) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.500(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.504(12) . ?
C36 C35 1.441(13) . ?
C36 C37 1.343(12) . ?
C35 H35 0.9500 . ?
C35 C40 1.328(16) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(18) . ?
C39 H39 0.9500 . ?
C39 C38 1.330(16) . ?
C38 H38 0.9500 . ?
C38 C37 1.410(15) . ?
C37 H37 0.9500 . ?
C95 C100 1.394(12) . ?
C95 C96 1.374(13) . ?
C95 C94 1.512(13) . ?
C100 H100 0.9500 . ?
C100 C99 1.377(13) . ?
C99 H99 0.9500 . ?
C99 C98 1.329(16) . ?
C98 H98 0.9500 . ?
C98 C97 1.37(2) . ?
C97 H97 0.9500 . ?
C97 C96 1.44(2) . ?
C96 H96 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C41 C46 1.408(13) . ?
C41 C42 1.405(14) . ?
C46 H46 0.9500 . ?
C46 C45 1.377(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.402(19) . ?
C44 H44 0.9500 . ?
C44 C43 1.363(18) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(15) . ?
C42 H42 0.9500 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.676(12) . ?
C102 C56 1.433(11) . ?
C79 C84 1.415(12) . ?
C79 C80 1.385(15) . ?
C79 C78 1.520(13) . ?
C84 H84 0.9500 . ?
C84 C83 1.370(13) . ?
C83 H83 0.9500 . ?
C83 C82 1.354(16) . ?
C82 H82 0.9500 . ?
C82 C81 1.384(16) . ?
C81 H81 0.9500 . ?
C81 C80 1.364(16) . ?
C80 H80 0.9500 . ?
C47 C52 1.372(12) . ?
C47 C48 1.399(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.397(12) . ?
C51 H51 0.9500 . ?
C51 C50 1.382(15) . ?
C50 H50 0.9500 . ?
C50 C49 1.362(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.398(14) . ?
C48 H48 0.9500 . ?
C103 C107 1.3900 . ?
C103 C104 1.3900 . ?
C107 H107 0.9500 . ?
C107 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 H104 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.492(10) . ?
C111 C112 1.377(14) . ?
C111 C116 1.380(15) . ?
C111 C110 1.461(15) . ?
C112 H112 0.9500 . ?
C112 C113 1.386(19) . ?
C113 H113 0.9500 . ?
C113 C114 1.24(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.38(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.391(18) . ?
C116 H116 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C15 C16 1.390(13) . ?
C15 C14 1.358(13) . ?
C15 P1 1.984(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.349(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(13) . ?
C19 H19 0.9500 . ?
C19 C14 1.370(13) . ?
C14 H14 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.453(13) . ?
C87 C92 1.363(18) . ?
C87 C88 1.324(18) . ?
C87 C86 1.509(13) . ?
C92 H92 0.9500 . ?
C92 C91 1.41(2) . ?
C91 H91 0.9500 . ?
C91 C90 1.36(2) . ?
C90 H90 0.9500 . ?
C90 C89 1.28(2) . ?
C89 H89 0.9500 . ?
C89 C88 1.36(2) . ?
C88 H88 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 C70 1.555(17) . ?
C69 S8 1.713(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C109 1.487(14) . ?
C20 C25 1.45(2) . ?
C20 C21 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.41(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.47(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.28(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.48(3) . ?
C21 H21 0.9500 . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C124 C119 1.3900 . ?
C123 H123 0.9500 . ?
C123 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 C118 1.588(14) . ?
C119 C2 1.598(15) . ?
C71 C76 1.39(2) . ?
C71 C72 1.34(2) . ?
C71 C70 1.45(2) . ?
C76 H76 0.9500 . ?
C76 C75 1.43(2) . ?
C75 H75 0.9500 . ?
C75 C74 1.40(3) . ?
C74 H74 0.9500 . ?
C74 C73 1.30(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.47(2) . ?
C72 H72 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C118 C117 1.52(2) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C61 1.498(9) . ?
C62 C68 1.3900 . ?
C62 C64 1.3900 . ?
C62 C61 1.556(14) . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C53 C28 1.3900 . ?
C53 C27 1.3900 . ?
C28 H28 0.9500 . ?
C28 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C27 1.3900 . ?
C27 H27 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 P1 1.853(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
Cu1 S8 2.240(5) . ?
Cu1 Cu9 2.787(10) 2_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.53(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
Cl1 C13 1.722(17) . ?
Cl2 C13 1.735(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
P1 C26 1.78(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.45(4) . ?
C30 C32 1.25(4) . ?
C29 H29 0.9500 . ?
C29 C26 1.43(3) . ?
C26 C33 1.46(4) . ?
C56 C58 1.3900 . ?
C56 C55 1.3900 . ?
C58 H58 0.9500 . ?
C58 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.36(4) . ?
C33 H33 0.9500 . ?
C33 C31 1.37(4) . ?
C31 H31 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 S13 C85 C86 -59.4(11) 2_656 . . . ?
Cu2 S2 C93 C94 -74.9(6) . . . . ?
Cu2 P34 C36 C35 -149.4(8) . . . . ?
Cu2 P34 C36 C37 26.7(10) . . . . ?
Cu2 P34 C41 C46 33.4(7) . . . . ?
Cu2 P34 C41 C42 -141.2(7) . . . . ?
Cu2 P34 C47 C52 35.7(7) . . . . ?
Cu2 P34 C47 C48 -140.9(8) . . . . ?
Cu4 S1 C101 C102 172.0(5) . . . . ?
Cu4 S10 C109 C110 -84.7(7) . . . . ?
Cu8 S13 C85 C86 52.2(10) . . . . ?
Cu8 S58 C77 C78 -70.3(8) 2_656 . . . ?
Cu8 S10 C109 C110 -162.7(7) . . . . ?
Cu6 S2 C93 C94 -168.3(5) . . . . ?
Cu6 S58 C77 C78 100.6(7) . . . . ?
Cu6 S11 C63 C61 -156.8(13) . . . . ?
Cu7 S5 C117 C118 -22.9(12) . . . . ?
Cu7 S5 C1 C2 172.3(13) . . . . ?
Cu7 S11 C63 C61 -78.2(14) . . . . ?
Cu57 S5 C117 C118 -112.6(10) . . . . ?
Cu57 S58 C77 C78 -177.8(6) . . . . ?
Cu3 S5 C117 C118 98.0(10) . . . . ?
Cu3 S5 C1 C2 -84.3(14) . . . . ?
Cu3 S1 C101 C102 71.2(6) . . . . ?
Cu3 P13 C15 C16 157.4(9) . . . . ?
Cu3 P13 C15 C14 -13.9(12) . . . . ?
Cu3 P13 C20 C25 124.0(15) . . . . ?
Cu3 P13 C20 C21 -54.5(17) . . . . ?
Cu3 P13 C53 C28 -48.1(9) . . . . ?
Cu3 P13 C53 C27 133.5(8) . . . . ?
Cu3 P1 C26 C29 -53.8(19) . . . . ?
Cu3 P1 C26 C33 129(2) . . . . ?
Cu54 S13 C85 C86 152.0(9) 2_656 . . . ?
Cu54 S2 C93 C94 95.0(6) 2_656 . . . ?
S13 C85 C86 C87 176.7(9) . . . . ?
S2 C93 C94 C95 179.0(5) . . . . ?
P34 C36 C35 C40 178.4(12) . . . . ?
P34 C36 C37 C38 -175.6(9) . . . . ?
P34 C41 C46 C45 -176.1(7) . . . . ?
P34 C41 C42 C43 174.9(8) . . . . ?
P34 C47 C52 C51 -176.5(7) . . . . ?
P34 C47 C48 C49 174.3(10) . . . . ?
S5 C1 C2 C119 -179.9(10) . . . . ?
Cu12 S13 C85 C86 -154.8(8) . . . . ?
Cu12 S2 C93 C94 48.0(6) . . . . ?
S1 C101 C102 C103 174.1(7) . . . . ?
S1 C101 C102 C56 -170.3(9) . . . . ?
S58 C77 C78 C79 179.7(7) . . . . ?
S11 C63 C61 C62 -179.7(11) . . . . ?
P13 C15 C16 C17 -172.4(10) . . . . ?
P13 C15 C14 C19 172.4(10) . . . . ?
P13 C20 C25 C24 179.9(16) . . . . ?
P13 C20 C21 C22 -179.3(14) . . . . ?
P13 C53 C28 C6 -178.5(10) . . . . ?
P13 C53 C27 C3 178.4(11) . . . . ?
S9 C69 C70 C71 177.3(11) . . . . ?
C101 C102 C103 C107 124.0(8) . . . . ?
C101 C102 C103 C104 -56.6(11) . . . . ?
C101 C102 C56 C58 120.1(10) . . . . ?
C101 C102 C56 C55 -66.6(12) . . . . ?
C36 P34 C41 C46 160.3(6) . . . . ?
C36 P34 C41 C42 -14.3(8) . . . . ?
C36 P34 C47 C52 -91.6(7) . . . . ?
C36 P34 C47 C48 91.8(9) . . . . ?
C36 C35 C40 C39 -2(2) . . . . ?
C35 C36 C37 C38 0.8(17) . . . . ?
C35 C40 C39 C38 -2(2) . . . . ?
C40 C39 C38 C37 5(2) . . . . ?
C39 C38 C37 C36 -4(2) . . . . ?
C37 C36 C35 C40 2.2(19) . . . . ?
C95 C100 C99 C98 0.1(16) . . . . ?
C100 C95 C96 C97 -2.1(16) . . . . ?
C100 C95 C94 C93 56.3(11) . . . . ?
C100 C99 C98 C97 -2.8(19) . . . . ?
C99 C98 C97 C96 3(2) . . . . ?
C98 C97 C96 C95 0(2) . . . . ?
C96 C95 C100 C99 2.4(14) . . . . ?
C96 C95 C94 C93 -125.5(10) . . . . ?
C94 C95 C100 C99 -179.4(9) . . . . ?
C94 C95 C96 C97 179.6(10) . . . . ?
C41 P34 C36 C35 87.4(10) . . . . ?
C41 P34 C36 C37 -96.5(9) . . . . ?
C41 P34 C47 C52 156.3(6) . . . . ?
C41 P34 C47 C48 -20.3(9) . . . . ?
C41 C46 C45 C44 0.9(13) . . . . ?
C46 C41 C42 C43 0.3(13) . . . . ?
C46 C45 C44 C43 0.4(15) . . . . ?
C45 C44 C43 C42 -1.3(16) . . . . ?
C44 C43 C42 C41 0.9(16) . . . . ?
C42 C41 C46 C45 -1.2(12) . . . . ?
C102 C103 C107 C4 179.4(10) . . . . ?
C102 C103 C104 C105 -179.3(11) . . . . ?
C102 C56 C58 C34 173.3(14) . . . . ?
C102 C56 C55 C54 -173.3(14) . . . . ?
C79 C84 C83 C82 -1.8(13) . . . . ?
C84 C79 C80 C81 -0.9(13) . . . . ?
C84 C79 C78 C77 -90.1(10) . . . . ?
C84 C83 C82 C81 0.8(15) . . . . ?
C83 C82 C81 C80 0.1(16) . . . . ?
C82 C81 C80 C79 0.0(15) . . . . ?
C80 C79 C84 C83 1.8(11) . . . . ?
C80 C79 C78 C77 86.3(10) . . . . ?
C47 P34 C36 C35 -24.4(10) . . . . ?
C47 P34 C36 C37 151.8(9) . . . . ?
C47 P34 C41 C46 -88.7(6) . . . . ?
C47 P34 C41 C42 96.7(8) . . . . ?
C47 C52 C51 C50 0.5(14) . . . . ?
C52 C47 C48 C49 -2.2(16) . . . . ?
C52 C51 C50 C49 0.6(18) . . . . ?
C51 C50 C49 C48 -3(2) . . . . ?
C50 C49 C48 C47 3(2) . . . . ?
C48 C47 C52 C51 0.3(13) . . . . ?
C103 C107 C4 C106 0.0 . . . . ?
C107 C103 C104 C105 0.0 . . . . ?
C107 C4 C106 C105 0.0 . . . . ?
C4 C106 C105 C104 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C104 C103 C107 C4 0.0 . . . . ?
C111 C112 C113 C114 -4(2) . . . . ?
C111 C110 C109 S10 -176.2(7) . . . . ?
C112 C111 C116 C115 0.9(18) . . . . ?
C112 C111 C110 C109 94.9(12) . . . . ?
C112 C113 C114 C115 5(3) . . . . ?
C113 C114 C115 C116 -3(2) . . . . ?
C114 C115 C116 C111 0(2) . . . . ?
C116 C111 C112 C113 0.9(17) . . . . ?
C116 C111 C110 C109 -84.6(13) . . . . ?
C78 C79 C84 C83 178.3(7) . . . . ?
C78 C79 C80 C81 -177.3(8) . . . . ?
C15 P13 C20 C25 -7.1(18) . . . . ?
C15 P13 C20 C21 174.4(14) . . . . ?
C15 P13 C53 C28 86.9(9) . . . . ?
C15 P13 C53 C27 -91.5(10) . . . . ?
C15 C16 C17 C18 0.7(17) . . . . ?
C15 P1 C26 C29 -172.6(16) . . . . ?
C15 P1 C26 C33 11(2) . . . . ?
C16 C15 C14 C19 0.4(17) . . . . ?
C16 C17 C18 C19 0.8(16) . . . . ?
C17 C18 C19 C14 -1.7(16) . . . . ?
C18 C19 C14 C15 1.1(17) . . . . ?
C14 C15 C16 C17 -1.3(17) . . . . ?
C87 C92 C91 C90 -0.5(19) . . . . ?
C92 C87 C88 C89 -2(2) . . . . ?
C92 C87 C86 C85 -92.2(14) . . . . ?
C92 C91 C90 C89 0(2) . . . . ?
C91 C90 C89 C88 0(3) . . . . ?
C90 C89 C88 C87 1(3) . . . . ?
C88 C87 C92 C91 1.8(17) . . . . ?
C88 C87 C86 C85 86.4(14) . . . . ?
C86 C87 C92 C91 -179.6(11) . . . . ?
C86 C87 C88 C89 179.1(14) . . . . ?
C110 C111 C112 C113 -178.6(11) . . . . ?
C110 C111 C116 C115 -179.6(12) . . . . ?
C20 P13 C15 C16 -79.5(13) . . . . ?
C20 P13 C15 C14 109.2(11) . . . . ?
C20 P13 C53 C28 -167.8(9) . . . . ?
C20 P13 C53 C27 13.7(11) . . . . ?
C20 C25 C24 C23 -3(3) . . . . ?
C25 C20 C21 C22 2(3) . . . . ?
C25 C24 C23 C22 8(3) . . . . ?
C24 C23 C22 C21 -8(3) . . . . ?
C23 C22 C21 C20 2(3) . . . . ?
C21 C20 C25 C24 -1(3) . . . . ?
C124 C123 C122 C121 0.0 . . . . ?
C124 C119 C118 C117 112.0(9) . . . . ?
C124 C119 C2 C1 -106.7(12) . . . . ?
C123 C124 C119 C120 0.0 . . . . ?
C123 C124 C119 C118 156.6(11) . . . . ?
C123 C124 C119 C2 -141.2(11) . . . . ?
C123 C122 C121 C120 0.0 . . . . ?
C122 C121 C120 C119 0.0 . . . . ?
C121 C120 C119 C124 0.0 . . . . ?
C121 C120 C119 C118 -156.4(11) . . . . ?
C121 C120 C119 C2 143.2(10) . . . . ?
C120 C119 C118 C117 -91.0(11) . . . . ?
C120 C119 C2 C1 109.1(12) . . . . ?
C119 C124 C123 C122 0.0 . . . . ?
C119 C118 C117 S5 -173.5(8) . . . . ?
C71 C76 C75 C74 3(3) . . . . ?
C76 C71 C72 C73 2(3) . . . . ?
C76 C71 C70 C69 39(2) . . . . ?
C76 C75 C74 C73 -8(3) . . . . ?
C75 C74 C73 C72 11(3) . . . . ?
C74 C73 C72 C71 -8(3) . . . . ?
C72 C71 C76 C75 1(3) . . . . ?
C72 C71 C70 C69 -136.0(16) . . . . ?
C70 C69 S8 Cu4 -108.2(9) . . . 2_656 ?
C70 C69 S8 Cu7 87.1(9) . . . 2_656 ?
C70 C69 S8 Cu1 175.5(8) . . . . ?
C70 C71 C76 C75 -174.2(17) . . . . ?
C70 C71 C72 C73 176.7(17) . . . . ?
C62 C68 C67 C66 0.0 . . . . ?
C68 C62 C64 C65 0.0 . . . . ?
C68 C62 C61 C63 -45(2) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C62 0.0 . . . . ?
C64 C62 C68 C67 0.0 . . . . ?
C64 C62 C61 C63 154.4(12) . . . . ?
C61 C62 C68 C67 -157.4(16) . . . . ?
C61 C62 C64 C65 164.1(12) . . . . ?
C53 P13 C15 C16 26.4(12) . . . . ?
C53 P13 C15 C14 -144.9(9) . . . . ?
C53 P13 C20 C25 -112.3(16) . . . . ?
C53 P13 C20 C21 69.1(16) . . . . ?
C53 C28 C6 C5 0.0 . . . . ?
C28 C53 C27 C3 0.0 . . . . ?
C28 C6 C5 C3 0.0 . . . . ?
C6 C5 C3 C27 0.0 . . . . ?
C5 C3 C27 C53 0.0 . . . . ?
C27 C53 C28 C6 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 P1 -175.1(12) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 P1 Cu3 137.7(8) . . . . ?
C9 C10 P1 C15 -113.3(9) . . . . ?
C9 C10 P1 C26 4.1(12) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 P1 C26 C29 77.3(18) . . . . ?
C10 P1 C26 C33 -99(2) . . . . ?
C11 C10 P1 Cu3 -37.5(11) . . . . ?
C11 C10 P1 C15 71.6(9) . . . . ?
C11 C10 P1 C26 -171.1(10) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
Cu1 S13 C85 C86 131.5(9) 2_656 . . . ?
S8 C69 C70 C71 164.3(11) . . . . ?
Cu5 S1 C101 C102 -43.5(7) . . . . ?
Cu9 S13 C85 C86 49.2(11) . . . . ?
Cu9 S58 C77 C78 -68.1(8) 2_656 . . . ?
Cu9 S10 C109 C110 -161.4(7) . . . . ?
Cu10 S5 C1 C2 81.5(14) . . . . ?
Cu10 S58 C77 C78 -171.4(6) . . . . ?
P1 C15 C16 C17 168.7(10) . . . . ?
P1 C15 C14 C19 -169.3(10) . . . . ?
P1 C10 C11 C12 175.2(11) . . . . ?
P1 C26 C33 C31 -180(2) . . . . ?
C30 C29 C26 P1 -179.2(18) . . . . ?
C30 C29 C26 C33 -2(3) . . . . ?
C30 C32 C31 C33 14(5) . . . . ?
C29 C30 C32 C31 -13(5) . . . . ?
C29 C26 C33 C31 4(4) . . . . ?
C26 C33 C31 C32 -8(5) . . . . ?
C56 C58 C34 C57 0.0 . . . . ?
C58 C56 C55 C54 0.0 . . . . ?
C58 C34 C57 C54 0.0 . . . . ?
C34 C57 C54 C55 0.0 . . . . ?
C57 C54 C55 C56 0.0 . . . . ?
C55 C56 C58 C34 0.0 . . . . ?
C32 C30 C29 C26 6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.421 0.250 0.329 1068.6 297.3 ?
2 0.409 0.750 0.659 1068.6 297.3 ?
