# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_lyl-s1-i
_database_code_depnum_ccdc_archive 'CCDC 2282047'
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C38 H29 Cu I P3 S2), [+ solvents]'
_chemical_formula_sum            'C152 H116 Cu4 I4 P12 S8'
_chemical_formula_weight         3332.32
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O P Cu I'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   78.6606(9)
_cell_length_b                   11.11090(10)
_cell_length_c                   17.1137(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14957.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30498
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1480
_cell_measurement_theta_min      2.8150
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    9.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       94
_diffrn_reflns_limit_h_min       -99
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61171
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.665
_diffrn_reflns_theta_min         2.816
_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 0.991
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  67.64   0.38    0.33    --  106.49 -61.00-120.00   78
  2  ω     46.00 119.72   0.38    0.33    --  106.49-137.00 -74.00  194
  3  ω     37.00 109.20   0.38    0.33    --  106.49-124.00   7.00  190
  4  ω     35.00  65.78   0.38    0.33    --  106.49 -61.00  60.00   81
  5  ω     84.00 143.66   0.38    0.33    --  106.49  77.00  90.00  157
  6  ω    118.00 166.64   0.38    0.33    --  106.49  45.00-180.00  128
  7  ω   -112.00 -29.92   0.38    0.33    --  -47.82 -77.00  30.00  216
  8  ω   -139.00 -65.28   0.38    0.33    --  -86.25  -7.00 151.00  194
  9  ω    -47.00 -19.64   0.38    0.33    --  -47.82 124.00  87.00   72
 10  ω    -85.00 -51.94   0.38    0.33    --  -47.82 124.00  87.00   87
 11  ω    -41.00 -14.78   0.38    0.33    --  -86.25  45.00 -90.00   69
 12  ω    -21.00  18.14   0.38    0.33    --  -47.82   7.00 -32.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0131714000
_diffrn_orient_matrix_UB_12      -0.0064100000
_diffrn_orient_matrix_UB_13      -0.0665233000
_diffrn_orient_matrix_UB_21      0.0143906000
_diffrn_orient_matrix_UB_22      -0.0102702000
_diffrn_orient_matrix_UB_23      0.0606781000
_diffrn_orient_matrix_UB_31      -0.0016722000
_diffrn_orient_matrix_UB_32      -0.1381285000
_diffrn_orient_matrix_UB_33      -0.0013623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    0.611
_reflns_Friedel_fraction_max     0.546
_reflns_number_gt                20956
_reflns_number_total             23860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.404(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1668
_refine_ls_number_reflns         23860
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.596(6)
 0.404(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 S6-C53 = S6-C133
 1.73 with sigma of 0.02
 C75-C46 \\sim C75A-C46
 with sigma of 0.02
 C46-C37 \\sim C46-C37A
 with sigma of 0.02
 C133-C105 \\sim C133-S6
 with sigma of 0.02
 S6-C53 \\sim S6-C133
 with sigma of 0.02
 C46-C37A \\sim C75A-C46
 with sigma of 0.02
4. Rigid bond restraints
 C73, C149
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C73 \\sim C149: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
Uanis(C73) \\sim Ueq, Uanis(C149) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C65A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(I1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 C65, C151, C75, C147, C37, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C75A, C1A, C37A, C153, C65A, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Sof(C75A)=Sof(H75A)=Sof(C153)=Sof(H153)=Sof(C65A)=Sof(H65A)=Sof(C37A)=
 Sof(H37A)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(C65)=Sof(H65)=Sof(C147)=Sof(H147)=Sof(C37)=Sof(H37)=Sof(C75)=Sof(H75)=
 Sof(C151)=Sof(H151)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C12(H12), C14(H14), C20(H20), C22(H22), C26(H26), C30(H30),
 C32(H32), C34(H34), C36(H36), C40(H40), C42(H42), C44(H44), C48(H48), C50(H50),
  C52(H52), C54(H54), C58(H58), C60(H60), C64(H64), C72(H72), C74(H74),
 C76(H76), C78(H78), C84(H84), C86(H86), C88(H88), C90(H90), C92(H92), C94(H94),
  C96(H96), C98(H98), C100(H100), C102(H102), C104(H104), C108(H108),
 C110(H110), C112(H112), C114(H114), C118(H118), C124(H124), C128(H128),
 C130(H130), C132(H132), C138(H138), C140(H140), C144(H144), C146(H146),
 C148(H148), C150(H150), C19(H19), C77(H77), C39(H39), C5(H5), C81(H81),
 C41(H41), C85(H85), C43(H43), C11(H11), C89(H89), C45(H45), C91(H91), C23(H23),
  C47(H47), C97(H97), C49(H49), C99(H99), C101(H101), C51(H51), C103(H103),
 C13(H13), C105(H105), C107(H107), C27(H27), C109(H109), C55(H55), C111(H111),
 C7(H7), C113(H113), C57(H57), C115(H115), C29(H29), C117(H117), C59(H59),
 C121(H121), C61(H61), C123(H123), C31(H31), C125(H125), C63(H63), C127(H127),
 C2(H2), C129(H129), C65(H65), C131(H131), C33(H33), C133(H133), C67(H67),
 C135(H135), C17(H17), C137(H137), C69(H69), C139(H139), C35(H35), C141(H141),
 C71(H71), C143(H143), C9(H9), C145(H145), C73(H73), C147(H147), C37(H37),
 C149(H149), C75(H75), C151(H151), C75A(H75A), C153(H153), C65A(H65A),
 C37A(H37A), C1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.47288(2) 1.22151(6) 0.27360(4) 0.02149(15) Uani 1 1 d . U . . .
I3 I 0.72105(2) 1.00854(7) 0.22720(5) 0.02638(17) Uani 1 1 d . . . . .
I2 I 0.58263(2) 1.35915(7) 0.24986(5) 0.02585(17) Uani 1 1 d . . . . .
I4 I 0.67493(2) 1.40347(7) -0.23144(5) 0.02994(18) Uani 1 1 d . . . . .
Cu1 Cu 0.46554(2) 1.35482(14) 0.15561(9) 0.0176(3) Uani 1 1 d . . . . .
Cu2 Cu 0.58442(2) 1.18871(14) 0.14855(10) 0.0195(3) Uani 1 1 d . . . . .
Cu4 Cu 0.66874(2) 1.57960(15) -0.14076(10) 0.0224(4) Uani 1 1 d . . . . .
Cu3 Cu 0.71440(2) 0.89699(16) 0.35373(11) 0.0249(4) Uani 1 1 d . . . . .
S2 S 0.48815(4) 1.4662(3) -0.10423(16) 0.0240(6) Uani 1 1 d . . . . .
S3 S 0.55132(3) 0.9182(3) -0.01945(18) 0.0247(6) Uani 1 1 d . . . . .
S1 S 0.44640(4) 1.2952(3) -0.11672(17) 0.0264(6) Uani 1 1 d . . . . .
P2 P 0.47135(3) 1.3061(3) 0.02785(16) 0.0181(5) Uani 1 1 d . . . . .
P4 P 0.56418(3) 1.0407(3) 0.13484(17) 0.0188(6) Uani 1 1 d . . . . .
P5 P 0.60321(4) 1.0459(3) 0.19440(17) 0.0194(6) Uani 1 1 d . . . . .
P1 P 0.43722(3) 1.3432(3) 0.12944(17) 0.0184(6) Uani 1 1 d . . . . .
S4 S 0.56749(4) 0.7599(3) 0.1509(2) 0.0258(6) Uani 1 1 d . . . . .
P7 P 0.68623(4) 0.9167(3) 0.38045(18) 0.0222(6) Uani 1 1 d . . . . .
P6 P 0.58125(3) 1.2385(3) 0.01843(18) 0.0191(6) Uani 1 1 d . . . . .
P3 P 0.48153(3) 1.5232(3) 0.14269(17) 0.0196(6) Uani 1 1 d . . . . .
P10 P 0.64978(4) 1.7194(3) -0.18528(18) 0.0211(6) Uani 1 1 d . . . . .
P12 P 0.68856(4) 1.7275(3) -0.1162(2) 0.0250(6) Uani 1 1 d . . . . .
P11 P 0.67080(4) 1.5229(3) -0.01273(18) 0.0232(6) Uani 1 1 d . . . . .
S8 S 0.69851(4) 1.8445(3) 0.0477(2) 0.0317(7) Uani 1 1 d . . . . .
P9 P 0.72981(4) 0.7265(3) 0.3702(2) 0.0301(7) Uani 1 1 d . . . . .
P8 P 0.72031(4) 0.9556(3) 0.4807(2) 0.0286(7) Uani 1 1 d . . . . .
S7 S 0.68591(4) 2.0060(3) -0.1473(3) 0.0395(8) Uani 1 1 d . . . . .
S5 S 0.69521(5) 0.9655(3) 0.6263(2) 0.0397(8) Uani 1 1 d . . . . .
S6 S 0.73748(5) 0.8047(4) 0.6149(2) 0.0438(9) Uani 1 1 d D . . . .
C1 C 0.50298(15) 1.5276(10) 0.1820(7) 0.020(2) Uani 1 1 d . . . . .
C4 C 0.62971(14) 1.7441(11) -0.1325(7) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.53738(14) 1.5176(12) 0.2240(8) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.549089 1.514410 0.237377 0.033 Uiso 1 1 calc R U . . .
C8 C 0.48281(15) 1.1785(11) -0.0129(7) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.59782(15) 0.7840(10) 0.1986(7) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.608839 0.766605 0.218316 0.028 Uiso 1 1 calc R U . . .
C12 C 0.51132(15) 1.4152(12) 0.1918(7) 0.027(3) Uani 1 1 d . . . . .
H12 H 0.505293 1.342091 0.183738 0.033 Uiso 1 1 calc R U . . .
C14 C 0.52925(14) 1.6267(11) 0.2150(7) 0.024(3) Uani 1 1 d . . . . .
H14 H 0.535264 1.699550 0.223775 0.029 Uiso 1 1 calc R U . . .
C16 C 0.59938(14) 1.2478(10) -0.0475(6) 0.018(2) Uani 1 1 d . . . . .
C18 C 0.56808(14) 1.3659(10) -0.0120(7) 0.019(2) Uani 1 1 d . . . . .
C20 C 0.49985(15) 1.1860(12) -0.0353(8) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.505426 1.261830 -0.035839 0.035 Uiso 1 1 calc R U . . .
C22 C 0.51237(14) 1.6299(12) 0.1931(7) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.507070 1.705864 0.185527 0.029 Uiso 1 1 calc R U . . .
C24 C 0.56890(14) 1.1098(10) -0.0216(7) 0.019(2) Uani 1 1 d . . . . .
C26 C 0.52816(17) 1.4129(13) 0.2131(8) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.533620 1.337538 0.220615 0.039 Uiso 1 1 calc R U . . .
C28 C 0.42611(13) 1.2045(10) 0.1602(7) 0.017(2) Uani 1 1 d . . . . .
C30 C 0.64974(16) 0.9125(13) 0.1213(10) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.657150 0.847869 0.133800 0.044 Uiso 1 1 calc R U . . .
C32 C 0.56545(14) 1.0837(11) -0.1005(8) 0.025(3) Uani 1 1 d . . . . .
H32 H 0.569134 1.132405 -0.142916 0.030 Uiso 1 1 calc R U . . .
C34 C 0.55623(14) 0.9808(11) -0.1093(7) 0.022(2) Uani 1 1 d . . . . .
H34 H 0.552925 0.947819 -0.158183 0.026 Uiso 1 1 calc R U . . .
C36 C 0.40950(17) 0.9995(11) 0.2102(8) 0.028(3) Uani 1 1 d . . . . .
H36 H 0.403758 0.929211 0.227508 0.033 Uiso 1 1 calc R U . . .
C38 C 0.56209(13) 1.0316(11) 0.0312(7) 0.022(2) Uani 1 1 d . . . . .
C40 C 0.58613(14) 0.6982(12) 0.1827(7) 0.025(3) Uani 1 1 d . . . . .
H40 H 0.588047 0.614227 0.188406 0.030 Uiso 1 1 calc R U . . .
C42 C 0.56803(15) 1.4101(11) -0.0902(7) 0.024(3) Uani 1 1 d . . . . .
H42 H 0.575779 1.378440 -0.127480 0.029 Uiso 1 1 calc R U . . .
C44 C 0.50109(18) 0.9703(14) -0.0537(10) 0.041(3) Uani 1 1 d . . . . .
H44 H 0.507058 0.900087 -0.069594 0.049 Uiso 1 1 calc R U . . .
C46 C 0.68516(13) 1.3991(11) 0.0094(7) 0.027(2) Uani 1 1 d D . . . .
C48 C 0.49694(16) 1.6045(11) -0.0801(7) 0.026(3) Uani 1 1 d . . . . .
H48 H 0.502239 1.657877 -0.116016 0.031 Uiso 1 1 calc R U . . .
C50 C 0.60931(15) 1.3500(11) -0.0450(8) 0.025(3) Uani 1 1 d . . . . .
H50 H 0.605981 1.414004 -0.011527 0.030 Uiso 1 1 calc R U . . .
C52 C 0.65283(15) 0.8257(12) 0.3562(8) 0.028(3) Uani 1 1 d . . . . .
H52 H 0.648736 0.905444 0.362965 0.033 Uiso 1 1 calc R U . . .
C54 C 0.41786(15) 1.6629(11) 0.2015(8) 0.025(3) Uani 1 1 d . . . . .
H54 H 0.422489 1.737214 0.218797 0.031 Uiso 1 1 calc R U . . .
C56 C 0.67013(15) 0.8045(11) 0.3591(7) 0.024(2) Uani 1 1 d . . . . .
C58 C 0.71827(18) 0.4869(13) 0.3963(9) 0.035(3) Uani 1 1 d . . . . .
H58 H 0.721470 0.496311 0.449435 0.043 Uiso 1 1 calc R U . . .
C60 C 0.66814(16) 1.2628(10) 0.3637(8) 0.028(3) Uani 1 1 d . . . . .
H60 H 0.667078 1.331727 0.396216 0.034 Uiso 1 1 calc R U . . .
C62 C 0.48611(14) 1.5327(11) 0.0387(7) 0.023(2) Uani 1 1 d . . . . .
C64 C 0.67477(15) 1.1596(11) 0.3941(8) 0.026(3) Uani 1 1 d . . . . .
H64 H 0.678198 1.157030 0.447279 0.031 Uiso 1 1 calc R U . . .
C66 C 0.47282(14) 1.6707(12) 0.1676(7) 0.026(3) Uani 1 1 d . . . . .
C68 C 0.54258(14) 1.0150(11) 0.1714(7) 0.021(2) Uani 1 1 d . . . . .
C70 C 0.65250(14) 1.5063(11) 0.0505(7) 0.021(2) Uani 1 1 d . . . . .
C72 C 0.62777(15) 1.0997(12) 0.0825(8) 0.027(3) Uani 1 1 d . . . . .
H72 H 0.620341 1.163980 0.069359 0.033 Uiso 1 1 calc R U . . .
C74 C 0.49511(16) 1.6251(12) -0.0022(7) 0.028(3) Uani 1 1 d . . . . .
H74 H 0.499447 1.694908 0.022868 0.033 Uiso 1 1 calc R U . . .
C76 C 0.42881(16) 1.5703(11) 0.1803(8) 0.027(3) Uani 1 1 d . . . . .
H76 H 0.440778 1.581441 0.182685 0.033 Uiso 1 1 calc R U . . .
C78 C 0.73926(17) 1.8201(15) -0.1405(11) 0.046(4) Uani 1 1 d . . . . .
H78 H 0.746517 1.884013 -0.124650 0.055 Uiso 1 1 calc R U . . .
C80 C 0.60898(15) 1.0426(10) 0.2972(8) 0.024(3) Uani 1 1 d . . . . .
C82 C 0.42211(14) 1.4623(11) 0.1558(7) 0.021(2) Uani 1 1 d . . . . .
C84 C 0.61939(16) 1.1648(12) -0.1407(8) 0.032(3) Uani 1 1 d . . . . .
H84 H 0.622899 1.100605 -0.173641 0.038 Uiso 1 1 calc R U . . .
C86 C 0.63205(16) 1.7316(13) -0.4430(8) 0.033(3) Uani 1 1 d . . . . .
H86 H 0.628591 1.734689 -0.496135 0.040 Uiso 1 1 calc R U . . .
C88 C 0.51272(16) 1.0518(13) 0.1628(8) 0.032(3) Uani 1 1 d . . . . .
H88 H 0.503278 1.083423 0.134926 0.039 Uiso 1 1 calc R U . . .
C90 C 0.62887(15) 1.2699(13) -0.1380(8) 0.030(3) Uani 1 1 d . . . . .
H90 H 0.638728 1.277558 -0.169672 0.037 Uiso 1 1 calc R U . . .
C92 C 0.67213(13) 1.0646(11) 0.2682(8) 0.025(2) Uani 1 1 d . . . . .
H92 H 0.673872 0.998053 0.234315 0.030 Uiso 1 1 calc R U . . .
C94 C 0.64426(16) 1.6504(13) -0.4206(8) 0.034(3) Uani 1 1 d . . . . .
H94 H 0.649062 1.596917 -0.457841 0.040 Uiso 1 1 calc R U . . .
C96 C 0.59954(16) 1.7602(13) -0.0487(8) 0.032(3) Uani 1 1 d . . . . .
H96 H 0.589179 1.767326 -0.020551 0.038 Uiso 1 1 calc R U . . .
C98 C 0.50884(16) 1.0807(12) -0.0571(8) 0.032(3) Uani 1 1 d . . . . .
H98 H 0.520293 1.086675 -0.074264 0.038 Uiso 1 1 calc R U . . .
C100 C 0.41979(15) 1.1983(11) 0.2344(7) 0.026(3) Uani 1 1 d . . . . .
H100 H 0.421177 1.264361 0.269080 0.031 Uiso 1 1 calc R U . . .
C102 C 0.41614(16) 1.0059(12) 0.1346(8) 0.031(3) Uani 1 1 d . . . . .
H102 H 0.414794 0.939725 0.099918 0.037 Uiso 1 1 calc R U . . .
C104 C 0.42442(14) 1.1051(11) 0.1105(7) 0.022(2) Uani 1 1 d . . . . .
H104 H 0.429154 1.107804 0.059482 0.027 Uiso 1 1 calc R U . . .
C106 C 0.43598(13) 1.3320(10) 0.0235(7) 0.019(2) Uani 1 1 d . . . . .
C108 C 0.52877(15) 1.0646(11) 0.1324(7) 0.025(3) Uani 1 1 d . . . . .
H108 H 0.530433 1.107279 0.084925 0.030 Uiso 1 1 calc R U . . .
C110 C 0.62234(15) 1.1137(13) 0.3251(8) 0.032(3) Uani 1 1 d . . . . .
H110 H 0.628405 1.163152 0.289478 0.038 Uiso 1 1 calc R U . . .
C112 C 0.52387(17) 0.9441(12) 0.2727(8) 0.035(3) Uani 1 1 d . . . . .
H112 H 0.522264 0.900450 0.319899 0.042 Uiso 1 1 calc R U . . .
C114 C 0.62723(17) 1.8373(12) -0.0803(7) 0.028(3) Uani 1 1 d . . . . .
H114 H 0.635706 1.897317 -0.073473 0.034 Uiso 1 1 calc R U . . .
C116 C 0.45065(14) 1.3088(11) -0.0183(8) 0.024(3) Uani 1 1 d . . . . .
C118 C 0.54017(14) 0.9587(11) 0.2427(7) 0.025(3) Uani 1 1 d . . . . .
H118 H 0.549693 0.929942 0.271215 0.030 Uiso 1 1 calc R U . . .
C120 C 0.59203(14) 0.9027(10) 0.1829(7) 0.021(2) Uani 1 1 d . . . . .
C122 C 0.62365(14) 1.0205(10) 0.1450(8) 0.022(2) Uani 1 1 d . . . . .
C124 C 0.74571(16) 1.7240(13) -0.1784(9) 0.035(3) Uani 1 1 d . . . . .
H124 H 0.757512 1.718938 -0.189647 0.042 Uiso 1 1 calc R U . . .
C126 C 0.68482(16) 0.9327(13) 0.4869(8) 0.031(3) Uani 1 1 d . . . . .
C128 C 0.64966(15) 1.6467(11) -0.3417(7) 0.024(2) Uani 1 1 d . . . . .
H128 H 0.658092 1.590568 -0.325839 0.029 Uiso 1 1 calc R U . . .
C130 C 0.61229(16) 1.8420(11) -0.0383(8) 0.028(3) Uani 1 1 d . . . . .
H130 H 0.610815 1.904171 -0.000825 0.033 Uiso 1 1 calc R U . . .
C132 C 0.41141(15) 1.0964(11) 0.2591(8) 0.030(3) Uani 1 1 d . . . . .
H132 H 0.406904 1.093144 0.310536 0.036 Uiso 1 1 calc R U . . .
C134 C 0.68149(15) 1.6485(11) 0.0350(7) 0.026(3) Uani 1 1 d . . . . .
C136 C 0.57554(15) 0.9040(11) 0.1590(7) 0.024(2) Uani 1 1 d . . . . .
C138 C 0.55704(18) 1.4144(13) 0.0416(7) 0.034(3) Uani 1 1 d . . . . .
H138 H 0.557032 1.385903 0.093918 0.041 Uiso 1 1 calc R U . . .
C140 C 0.60199(16) 1.6656(12) -0.1017(8) 0.029(3) Uani 1 1 d . . . . .
H140 H 0.593473 1.605921 -0.108482 0.035 Uiso 1 1 calc R U . . .
C142 C 0.73483(15) 0.7247(13) 0.4741(9) 0.035(3) Uani 1 1 d . . . . .
C144 C 0.42495(16) 1.3216(12) -0.1029(7) 0.029(3) Uani 1 1 d . . . . .
H144 H 0.416721 1.323603 -0.143548 0.034 Uiso 1 1 calc R U . . .
C146 C 0.69237(16) 1.7697(14) 0.1320(9) 0.038(3) Uani 1 1 d . . . . .
H146 H 0.694877 1.796036 0.183498 0.045 Uiso 1 1 calc R U . . .
C148 C 0.63480(15) 0.9321(11) 0.1648(8) 0.028(3) Uani 1 1 d . . . . .
H148 H 0.632465 0.882692 0.208788 0.034 Uiso 1 1 calc R U . . .
C150 C 0.47518(16) 1.0668(12) -0.0083(9) 0.035(3) Uani 1 1 d . . . . .
H150 H 0.463640 1.060814 0.007601 0.042 Uiso 1 1 calc R U . . .
C152 C 0.64260(16) 1.7254(12) -0.2875(8) 0.029(3) Uani 1 1 d . . . . .
C19 C 0.68361(16) 1.6695(14) 0.1146(9) 0.036(3) Uani 1 1 d . . . . .
H19 H 0.679204 1.617123 0.153569 0.043 Uiso 1 1 calc R U . . .
C77 C 0.60416(18) 0.9777(13) 0.4288(9) 0.037(3) Uani 1 1 d . . . . .
H77 H 0.598044 0.930212 0.465430 0.045 Uiso 1 1 calc R U . . .
C39 C 0.54550(16) 1.5463(14) -0.0575(9) 0.038(3) Uani 1 1 d . . . . .
H39 H 0.537612 1.606594 -0.072893 0.046 Uiso 1 1 calc R U . . .
C79 C 0.71101(17) 1.7405(11) -0.1452(9) 0.031(3) Uani 1 1 d . . . . .
C5 C 0.55703(15) 1.4965(12) -0.1111(8) 0.028(3) Uani 1 1 d . . . . .
H5 H 0.557045 1.524756 -0.163520 0.034 Uiso 1 1 calc R U . . .
C81 C 0.62624(19) 1.5958(13) 0.0959(9) 0.037(3) Uani 1 1 d . . . . .
H81 H 0.618534 1.661671 0.095754 0.045 Uiso 1 1 calc R U . . .
C41 C 0.61670(17) 1.6603(11) -0.1434(8) 0.028(3) Uani 1 1 d . . . . .
H41 H 0.618153 1.597991 -0.180791 0.034 Uiso 1 1 calc R U . . .
C83 C 0.67655(14) 1.0566(11) 0.3465(7) 0.022(2) Uani 1 1 d . . . . .
C21 C 0.48183(13) 1.4379(10) -0.0106(6) 0.018(2) Uani 1 1 d . . . . .
C85 C 0.40444(14) 1.4472(10) 0.1515(8) 0.024(2) Uani 1 1 d . . . . .
H85 H 0.399793 1.372660 0.134665 0.029 Uiso 1 1 calc R U . . .
C43 C 0.65580(17) 1.9794(12) -0.1963(8) 0.031(3) Uani 1 1 d . . . . .
H43 H 0.644782 1.996739 -0.216119 0.037 Uiso 1 1 calc R U . . .
C87 C 0.69968(16) 0.9515(12) 0.5279(8) 0.031(3) Uani 1 1 d . . . . .
C11 C 0.62288(17) 1.4957(12) 0.1425(8) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.612827 1.491870 0.173210 0.039 Uiso 1 1 calc R U . . .
C89 C 0.71744(16) 1.6426(13) -0.1843(9) 0.032(3) Uani 1 1 d . . . . .
H89 H 0.709966 1.580285 -0.200570 0.039 Uiso 1 1 calc R U . . .
C45 C 0.64080(19) 1.6002(13) 0.0494(9) 0.040(4) Uani 1 1 d . . . . .
H45 H 0.642749 1.667912 0.016790 0.048 Uiso 1 1 calc R U . . .
C91 C 0.40044(17) 1.6495(12) 0.1981(8) 0.034(3) Uani 1 1 d . . . . .
H91 H 0.393152 1.713423 0.213496 0.041 Uiso 1 1 calc R U . . .
C23 C 0.67027(17) 0.9274(12) 0.5327(8) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.659154 0.915188 0.512599 0.039 Uiso 1 1 calc R U . . .
C93 C 0.67762(14) 1.8625(11) -0.1487(8) 0.026(3) Uani 1 1 d . . . . .
C47 C 0.62690(16) 1.1141(15) 0.4017(10) 0.042(4) Uani 1 1 d . . . . .
H47 H 0.636476 1.159513 0.418125 0.050 Uiso 1 1 calc R U . . .
C95 C 0.72042(15) 0.5784(12) 0.3444(10) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.66113(16) 1.8642(12) -0.1769(7) 0.028(3) Uani 1 1 d . . . . .
C97 C 0.50998(15) 0.9927(12) 0.2345(10) 0.038(3) Uani 1 1 d . . . . .
H97 H 0.498880 0.986314 0.256043 0.046 Uiso 1 1 calc R U . . .
C49 C 0.4843(2) 0.9615(12) -0.0268(11) 0.048(4) Uani 1 1 d . . . . .
H49 H 0.479147 0.884826 -0.021063 0.058 Uiso 1 1 calc R U . . .
C99 C 0.42145(15) 1.3392(11) -0.0252(8) 0.026(3) Uani 1 1 d . . . . .
H99 H 0.410343 1.354675 -0.005905 0.031 Uiso 1 1 calc R U . . .
C25 C 0.68929(15) 1.7384(12) -0.0103(8) 0.030(3) Uani 1 1 d . . . . .
C101 C 0.6466(2) 0.6193(15) 0.3303(10) 0.049(4) Uani 1 1 d . . . . .
H101 H 0.638610 0.556830 0.321734 0.058 Uiso 1 1 calc R U . . .
C51 C 0.62947(15) 1.8037(12) -0.3105(8) 0.027(3) Uani 1 1 d . . . . .
H51 H 0.623868 1.852844 -0.273094 0.032 Uiso 1 1 calc R U . . .
C103 C 0.66510(16) 1.1711(11) 0.2397(8) 0.028(3) Uani 1 1 d . . . . .
H103 H 0.661766 1.175451 0.186428 0.034 Uiso 1 1 calc R U . . .
C13 C 0.59964(17) 0.9748(13) 0.3535(8) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.590200 0.927604 0.337434 0.041 Uiso 1 1 calc R U . . .
C105 C 0.74382(17) 0.6305(14) 0.5130(10) 0.047(4) Uani 1 1 d D . . . .
H105 H 0.747955 0.558243 0.490262 0.057 Uiso 1 1 calc R U . . .
C53 C 0.73100(17) 0.8257(13) 0.5212(7) 0.034(3) Uani 1 1 d D . . . .
C107 C 0.60442(14) 1.1520(12) -0.0945(8) 0.027(3) Uani 1 1 d . . . . .
H107 H 0.598019 1.079561 -0.095717 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4642(2) 1.7399(13) 0.1101(9) 0.045(4) Uani 1 1 d . . . . .
H27 H 0.463734 1.714079 0.057198 0.054 Uiso 1 1 calc R U . . .
C109 C 0.64257(19) 1.0826(16) 0.0413(9) 0.043(4) Uani 1 1 d . . . . .
H109 H 0.645379 1.135345 -0.000413 0.052 Uiso 1 1 calc R U . . .
C55 C 0.39373(14) 1.5419(12) 0.1719(8) 0.027(3) Uani 1 1 d . . . . .
H55 H 0.381760 1.532482 0.167891 0.033 Uiso 1 1 calc R U . . .
C111 C 0.62475(15) 1.8083(13) -0.3898(8) 0.031(3) Uani 1 1 d . . . . .
H111 H 0.616467 1.864886 -0.406631 0.037 Uiso 1 1 calc R U . . .
C7 C 0.70757(18) 0.3615(12) 0.2911(10) 0.040(4) Uani 1 1 d . . . . .
H7 H 0.703658 0.285818 0.272650 0.048 Uiso 1 1 calc R U . . .
C113 C 0.66292(18) 1.2693(11) 0.2867(9) 0.036(3) Uani 1 1 d . . . . .
H113 H 0.657896 1.340782 0.266858 0.043 Uiso 1 1 calc R U . . .
C57 C 0.73473(17) 1.6332(15) -0.2006(10) 0.043(4) Uani 1 1 d . . . . .
H57 H 0.738984 1.564250 -0.226930 0.051 Uiso 1 1 calc R U . . .
C115 C 0.64136(17) 0.7339(15) 0.3438(9) 0.041(4) Uani 1 1 d . . . . .
H115 H 0.629534 0.751038 0.344722 0.049 Uiso 1 1 calc R U . . .
C29 C 0.65338(17) 0.9889(15) 0.0603(10) 0.044(4) Uani 1 1 d . . . . .
H29 H 0.663471 0.977152 0.030763 0.052 Uiso 1 1 calc R U . . .
C117 C 0.61778(18) 1.0494(14) 0.4551(7) 0.036(3) Uani 1 1 d . . . . .
H117 H 0.620570 1.052807 0.509042 0.043 Uiso 1 1 calc R U . . .
C59 C 0.54607(19) 1.5036(14) 0.0196(10) 0.045(4) Uani 1 1 d . . . . .
H59 H 0.538655 1.537581 0.057471 0.054 Uiso 1 1 calc R U . . .
C119 C 0.73147(19) 1.0816(13) 0.5261(8) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.75093(17) 0.7152(12) 0.3249(11) 0.040(4) Uani 1 1 d . . . . .
C121 C 0.78387(17) 0.7068(13) 0.2654(13) 0.050(4) Uani 1 1 d . . . . .
H121 H 0.794578 0.707961 0.239811 0.060 Uiso 1 1 calc R U . . .
C61 C 0.46502(19) 1.8185(19) 0.2605(12) 0.068(6) Uani 1 1 d . . . . .
H61 H 0.465332 1.846331 0.312964 0.081 Uiso 1 1 calc R U . . .
C123 C 0.47275(17) 1.7087(15) 0.2423(9) 0.045(4) Uani 1 1 d . . . . .
H123 H 0.477886 1.661520 0.282119 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7567(2) 0.6201(15) 0.2847(11) 0.050(4) Uani 1 1 d . . . . .
H31 H 0.749298 0.553652 0.276591 0.060 Uiso 1 1 calc R U . . .
C125 C 0.67390(19) 0.9421(13) 0.6112(8) 0.036(3) Uani 1 1 d . . . . .
H125 H 0.665636 0.939551 0.651597 0.043 Uiso 1 1 calc R U . . .
C63 C 0.72192(18) 1.8252(14) -0.1247(12) 0.053(5) Uani 1 1 d . . . . .
H63 H 0.717678 1.893483 -0.097571 0.064 Uiso 1 1 calc R U . . .
C127 C 0.67584(19) 0.6859(13) 0.3437(9) 0.038(3) Uani 1 1 d . . . . .
H127 H 0.687674 0.668907 0.343297 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4571(2) 1.8867(14) 0.2056(13) 0.057(5) Uani 1 1 d . . . . .
H2 H 0.452029 1.961739 0.218625 0.069 Uiso 1 1 calc R U . . .
C129 C 0.64883(19) 1.4089(15) 0.0976(13) 0.056(5) Uani 1 1 d . . . . .
H129 H 0.656507 1.342937 0.098990 0.068 Uiso 1 1 calc R U . . .
C65 C 0.7066(4) 1.198(3) 0.041(2) 0.039(6) Uani 0.694(16) 1 d . . P A 1
H65 H 0.713264 1.130375 0.055237 0.046 Uiso 0.694(16) 1 calc R U P A 1
C131 C 0.62412(16) 1.3632(13) -0.0898(8) 0.030(3) Uani 1 1 d . . . . .
H131 H 0.630706 1.434774 -0.086952 0.036 Uiso 1 1 calc R U . . .
C33 C 0.77305(19) 0.6148(15) 0.2545(12) 0.055(5) Uani 1 1 d . . . . .
H33 H 0.776602 0.545869 0.226049 0.066 Uiso 1 1 calc R U . . .
C133 C 0.74550(18) 0.6693(13) 0.5995(10) 0.055(5) Uani 1 1 d D . . . .
H133 H 0.750547 0.621023 0.638977 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6341(2) 1.4048(13) 0.1433(12) 0.052(5) Uani 1 1 d . . . . .
H67 H 0.632045 1.336676 0.175413 0.062 Uiso 1 1 calc R U . . .
C135 C 0.66788(19) 2.0653(13) -0.1844(9) 0.040(3) Uani 1 1 d . . . . .
H135 H 0.666341 2.148300 -0.195511 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6643(2) 0.5945(15) 0.3292(12) 0.059(5) Uani 1 1 d . . . . .
H17 H 0.668155 0.515228 0.318603 0.071 Uiso 1 1 calc R U . . .
C137 C 0.71126(19) 0.3792(14) 0.3698(11) 0.046(4) Uani 1 1 d . . . . .
H137 H 0.708958 0.316664 0.406121 0.055 Uiso 1 1 calc R U . . .
C69 C 0.4567(2) 1.8442(14) 0.1329(12) 0.055(5) Uani 1 1 d . . . . .
H69 H 0.450698 1.889512 0.094616 0.066 Uiso 1 1 calc R U . . .
C139 C 0.7231(2) 1.1850(16) 0.5476(10) 0.054(5) Uani 1 1 d . . . . .
H139 H 0.711038 1.188825 0.544909 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7324(3) 1.2853(17) 0.5738(11) 0.063(6) Uani 1 1 d . . . . .
H35 H 0.726703 1.358052 0.586061 0.076 Uiso 1 1 calc R U . . .
C141 C 0.7496(2) 1.0754(17) 0.5297(11) 0.058(5) Uani 1 1 d . . . . .
H141 H 0.755711 1.006144 0.513205 0.069 Uiso 1 1 calc R U . . .
C71 C 0.7097(2) 0.4539(16) 0.2425(11) 0.058(5) Uani 1 1 d . . . . .
H71 H 0.707021 0.444297 0.188689 0.069 Uiso 1 1 calc R U . . .
C143 C 0.7159(2) 0.5671(15) 0.2696(12) 0.060(5) Uani 1 1 d . . . . .
H143 H 0.716816 0.633524 0.234901 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7578(3) 1.177(2) 0.5589(14) 0.075(7) Uani 1 1 d . . . . .
H9 H 0.769864 1.177176 0.563668 0.090 Uiso 1 1 calc R U . . .
C145 C 0.7488(3) 1.2792(19) 0.5812(12) 0.074(7) Uani 1 1 d . . . . .
H145 H 0.754739 1.346038 0.602339 0.088 Uiso 1 1 calc R U . . .
C73 C 0.7618(3) 0.805(2) 0.3438(17) 0.082(5) Uani 1 1 d . U . . .
H73 H 0.757893 0.869335 0.375613 0.099 Uiso 1 1 calc R U . . .
C147 C 0.7125(3) 1.328(2) 0.0447(16) 0.049(6) Uani 0.694(16) 1 d . . P A 1
H147 H 0.724018 1.344301 0.058491 0.058 Uiso 0.694(16) 1 calc R U P A 1
C37 C 0.6795(2) 1.2863(16) -0.0037(14) 0.038(5) Uani 0.694(16) 1 d D . P A 1
H37 H 0.668473 1.271220 -0.024074 0.046 Uiso 0.694(16) 1 calc R U P A 1
C149 C 0.7789(3) 0.805(2) 0.3175(18) 0.089(6) Uani 1 1 d . U . . .
H149 H 0.786667 0.866202 0.332747 0.107 Uiso 1 1 calc R U . . .
C75 C 0.7019(2) 1.4250(19) 0.0290(14) 0.038(5) Uani 0.694(16) 1 d D . P A 1
H75 H 0.705876 1.505645 0.031514 0.046 Uiso 0.694(16) 1 calc R U P A 1
C151 C 0.6906(3) 1.194(2) 0.0142(14) 0.042(5) Uani 0.694(16) 1 d . . P A 1
H151 H 0.686191 1.115092 0.006476 0.050 Uiso 0.694(16) 1 calc R U P A 1
C75A C 0.6855(6) 1.328(4) 0.077(2) 0.037(10) Uani 0.306(16) 1 d D . P A 2
H75A H 0.676211 1.339523 0.111541 0.044 Uiso 0.306(16) 1 calc R U P A 2
C153 C 0.6981(5) 1.237(4) 0.103(3) 0.029(8) Uani 0.306(16) 1 d . . P A 2
H153 H 0.698985 1.199070 0.152821 0.035 Uiso 0.306(16) 1 calc R U P A 2
C65A C 0.7089(8) 1.218(6) 0.035(6) 0.025(8) Uani 0.306(16) 1 d . U P A 2
H65A H 0.718957 1.173518 0.045438 0.030 Uiso 0.306(16) 1 calc R U P A 2
C37A C 0.6958(4) 1.346(4) -0.0459(19) 0.029(7) Uani 0.306(16) 1 d D . P A 2
H37A H 0.695369 1.375953 -0.097817 0.035 Uiso 0.306(16) 1 calc R U P A 2
C1A C 0.7077(5) 1.246(5) -0.030(3) 0.036(9) Uani 0.306(16) 1 d . . P A 2
H1A H 0.713952 1.208045 -0.070189 0.043 Uiso 0.306(16) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Cu1 2.5698(18) . ?
I3 Cu3 2.549(2) . ?
I2 Cu2 2.5713(18) . ?
I4 Cu4 2.5447(19) . ?
Cu1 P2 2.298(3) . ?
Cu1 P1 2.276(3) . ?
Cu1 P3 2.265(3) . ?
Cu2 P4 2.301(3) . ?
Cu2 P5 2.306(3) . ?
Cu2 P6 2.308(3) . ?
Cu4 P10 2.284(3) . ?
Cu4 P12 2.304(3) . ?
Cu4 P11 2.286(3) . ?
Cu3 P7 2.273(3) . ?
Cu3 P9 2.267(4) . ?
Cu3 P8 2.316(4) . ?
S2 C48 1.735(13) . ?
S2 C21 1.706(11) . ?
S3 C34 1.731(13) . ?
S3 C38 1.749(12) . ?
S1 C116 1.724(13) . ?
S1 C144 1.729(13) . ?
P2 C8 1.819(12) . ?
P2 C116 1.810(12) . ?
P2 C21 1.805(11) . ?
P4 C38 1.783(13) . ?
P4 C68 1.834(11) . ?
P4 C136 1.810(13) . ?
P5 C80 1.818(13) . ?
P5 C120 1.828(12) . ?
P5 C122 1.839(12) . ?
P1 C28 1.849(11) . ?
P1 C82 1.835(12) . ?
P1 C106 1.820(12) . ?
S4 C40 1.707(12) . ?
S4 C136 1.727(12) . ?
P7 C56 1.814(12) . ?
P7 C126 1.833(14) . ?
P7 C83 1.826(13) . ?
P6 C16 1.821(12) . ?
P6 C18 1.830(12) . ?
P6 C24 1.860(12) . ?
P3 C1 1.817(12) . ?
P3 C62 1.819(12) . ?
P3 C66 1.827(13) . ?
P10 C4 1.840(12) . ?
P10 C152 1.840(13) . ?
P10 C3 1.845(14) . ?
P12 C79 1.841(14) . ?
P12 C93 1.817(13) . ?
P12 C25 1.817(15) . ?
P11 C46 1.820(13) . ?
P11 C70 1.810(12) . ?
P11 C134 1.822(12) . ?
S8 C146 1.734(16) . ?
S8 C25 1.703(13) . ?
P9 C142 1.822(16) . ?
P9 C95 1.857(15) . ?
P9 C15 1.838(15) . ?
P8 C87 1.813(14) . ?
P8 C53 1.808(13) . ?
P8 C119 1.827(14) . ?
S7 C93 1.723(12) . ?
S7 C135 1.687(16) . ?
S5 C87 1.728(14) . ?
S5 C125 1.716(15) . ?
S6 C53 1.698(11) . ?
S6 C133 1.653(13) . ?
C1 C12 1.422(18) . ?
C1 C22 1.368(17) . ?
C4 C114 1.381(18) . ?
C4 C41 1.396(17) . ?
C6 H6 0.9500 . ?
C6 C14 1.379(18) . ?
C6 C26 1.383(19) . ?
C8 C20 1.396(17) . ?
C8 C150 1.381(18) . ?
C10 H10 0.9500 . ?
C10 C40 1.352(17) . ?
C10 C120 1.421(16) . ?
C12 H12 0.9500 . ?
C12 C26 1.375(17) . ?
C14 H14 0.9500 . ?
C14 C22 1.380(16) . ?
C16 C50 1.379(16) . ?
C16 C107 1.391(17) . ?
C18 C42 1.425(17) . ?
C18 C138 1.373(17) . ?
C20 H20 0.9500 . ?
C20 C98 1.417(18) . ?
C22 H22 0.9500 . ?
C24 C32 1.409(17) . ?
C24 C38 1.363(17) . ?
C26 H26 0.9500 . ?
C28 C100 1.366(16) . ?
C28 C104 1.399(17) . ?
C30 H30 0.9500 . ?
C30 C148 1.408(18) . ?
C30 C29 1.38(2) . ?
C32 H32 0.9500 . ?
C32 C34 1.362(17) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C36 C102 1.398(19) . ?
C36 C132 1.371(18) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C42 C5 1.341(17) . ?
C44 H44 0.9500 . ?
C44 C98 1.37(2) . ?
C44 C49 1.40(2) . ?
C46 C37 1.348(18) . ?
C46 C75 1.388(16) . ?
C46 C75A 1.40(2) . ?
C46 C37A 1.40(2) . ?
C48 H48 0.9500 . ?
C48 C74 1.361(17) . ?
C50 H50 0.9500 . ?
C50 C131 1.403(18) . ?
C52 H52 0.9500 . ?
C52 C56 1.382(17) . ?
C52 C115 1.378(19) . ?
C54 H54 0.9500 . ?
C54 C76 1.390(17) . ?
C54 C91 1.380(18) . ?
C56 C127 1.417(18) . ?
C58 H58 0.9500 . ?
C58 C95 1.36(2) . ?
C58 C137 1.39(2) . ?
C60 H60 0.9500 . ?
C60 C64 1.362(18) . ?
C60 C113 1.38(2) . ?
C62 C74 1.430(18) . ?
C62 C21 1.391(17) . ?
C64 H64 0.9500 . ?
C64 C83 1.412(18) . ?
C66 C27 1.42(2) . ?
C66 C123 1.35(2) . ?
C68 C108 1.389(16) . ?
C68 C118 1.383(16) . ?
C70 C45 1.391(18) . ?
C70 C129 1.38(2) . ?
C72 H72 0.9500 . ?
C72 C122 1.422(18) . ?
C72 C109 1.374(19) . ?
C74 H74 0.9500 . ?
C76 H76 0.9500 . ?
C76 C82 1.376(18) . ?
C78 H78 0.9500 . ?
C78 C124 1.35(2) . ?
C78 C63 1.392(18) . ?
C80 C110 1.398(17) . ?
C80 C13 1.426(19) . ?
C82 C85 1.402(15) . ?
C84 H84 0.9500 . ?
C84 C90 1.387(19) . ?
C84 C107 1.425(17) . ?
C86 H86 0.9500 . ?
C86 C94 1.37(2) . ?
C86 C111 1.37(2) . ?
C88 H88 0.9500 . ?
C88 C108 1.373(17) . ?
C88 C97 1.41(2) . ?
C90 H90 0.9500 . ?
C90 C131 1.38(2) . ?
C92 H92 0.9500 . ?
C92 C83 1.388(18) . ?
C92 C103 1.394(17) . ?
C94 H94 0.9500 . ?
C94 C128 1.416(18) . ?
C96 H96 0.9500 . ?
C96 C130 1.365(19) . ?
C96 C140 1.40(2) . ?
C98 H98 0.9500 . ?
C100 H100 0.9500 . ?
C100 C132 1.376(18) . ?
C102 H102 0.9500 . ?
C102 C104 1.345(18) . ?
C104 H104 0.9500 . ?
C106 C116 1.382(16) . ?
C106 C99 1.417(16) . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C110 C47 1.36(2) . ?
C112 H112 0.9500 . ?
C112 C118 1.391(17) . ?
C112 C97 1.38(2) . ?
C114 H114 0.9500 . ?
C114 C130 1.379(18) . ?
C118 H118 0.9500 . ?
C120 C136 1.360(16) . ?
C122 C148 1.359(17) . ?
C124 H124 0.9500 . ?
C124 C57 1.38(2) . ?
C126 C87 1.380(17) . ?
C126 C23 1.389(19) . ?
C128 H128 0.9500 . ?
C128 C152 1.391(18) . ?
C130 H130 0.9500 . ?
C132 H132 0.9500 . ?
C134 C19 1.393(19) . ?
C134 C25 1.405(19) . ?
C138 H138 0.9500 . ?
C138 C59 1.368(19) . ?
C140 H140 0.9500 . ?
C140 C41 1.360(18) . ?
C142 C105 1.428(19) . ?
C142 C53 1.41(2) . ?
C144 H144 0.9500 . ?
C144 C99 1.372(18) . ?
C146 H146 0.9500 . ?
C146 C19 1.34(2) . ?
C148 H148 0.9500 . ?
C150 H150 0.9500 . ?
C150 C49 1.410(19) . ?
C152 C51 1.407(17) . ?
C19 H19 0.9500 . ?
C77 H77 0.9500 . ?
C77 C13 1.34(2) . ?
C77 C117 1.41(2) . ?
C39 H39 0.9500 . ?
C39 C5 1.403(19) . ?
C39 C59 1.40(2) . ?
C79 C89 1.37(2) . ?
C79 C63 1.32(2) . ?
C5 H5 0.9500 . ?
C81 H81 0.9500 . ?
C81 C11 1.39(2) . ?
C81 C45 1.40(2) . ?
C41 H41 0.9500 . ?
C85 H85 0.9500 . ?
C85 C55 1.393(16) . ?
C43 H43 0.9500 . ?
C43 C3 1.387(19) . ?
C43 C135 1.36(2) . ?
C11 H11 0.9500 . ?
C11 C67 1.34(2) . ?
C89 H89 0.9500 . ?
C89 C57 1.392(18) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C55 1.38(2) . ?
C23 H23 0.9500 . ?
C23 C125 1.38(2) . ?
C93 C3 1.384(17) . ?
C47 H47 0.9500 . ?
C47 C117 1.37(2) . ?
C95 C143 1.33(3) . ?
C97 H97 0.9500 . ?
C49 H49 0.9500 . ?
C99 H99 0.9500 . ?
C101 H101 0.9500 . ?
C101 C115 1.36(2) . ?
C101 C17 1.41(2) . ?
C51 H51 0.9500 . ?
C51 C111 1.408(18) . ?
C103 H103 0.9500 . ?
C103 C113 1.367(19) . ?
C13 H13 0.9500 . ?
C105 H105 0.9500 . ?
C105 C133 1.547(18) . ?
C107 H107 0.9500 . ?
C27 H27 0.9500 . ?
C27 C69 1.36(2) . ?
C109 H109 0.9500 . ?
C109 C29 1.38(2) . ?
C55 H55 0.9500 . ?
C111 H111 0.9500 . ?
C7 H7 0.9500 . ?
C7 C137 1.39(2) . ?
C7 C71 1.33(2) . ?
C113 H113 0.9500 . ?
C57 H57 0.9500 . ?
C115 H115 0.9500 . ?
C29 H29 0.9500 . ?
C117 H117 0.9500 . ?
C59 H59 0.9500 . ?
C119 C139 1.38(3) . ?
C119 C141 1.43(2) . ?
C15 C31 1.34(2) . ?
C15 C73 1.35(3) . ?
C121 H121 0.9500 . ?
C121 C33 1.34(2) . ?
C121 C149 1.46(3) . ?
C61 H61 0.9500 . ?
C61 C123 1.40(2) . ?
C61 C2 1.36(3) . ?
C123 H123 0.9500 . ?
C31 H31 0.9500 . ?
C31 C33 1.387(19) . ?
C125 H125 0.9500 . ?
C63 H63 0.9500 . ?
C127 H127 0.9500 . ?
C127 C17 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C69 1.33(3) . ?
C129 H129 0.9500 . ?
C129 C67 1.398(19) . ?
C65 H65 0.9500 . ?
C65 C147 1.52(4) . ?
C65 C151 1.34(4) . ?
C131 H131 0.9500 . ?
C33 H33 0.9500 . ?
C133 H133 0.9500 . ?
C67 H67 0.9500 . ?
C135 H135 0.9500 . ?
C17 H17 0.9500 . ?
C137 H137 0.9500 . ?
C69 H69 0.9500 . ?
C139 H139 0.9500 . ?
C139 C35 1.41(2) . ?
C35 H35 0.9500 . ?
C35 C145 1.29(3) . ?
C141 H141 0.9500 . ?
C141 C9 1.40(3) . ?
C71 H71 0.9500 . ?
C71 C143 1.43(3) . ?
C143 H143 0.9500 . ?
C9 H9 0.9500 . ?
C9 C145 1.39(3) . ?
C145 H145 0.9500 . ?
C73 H73 0.9500 . ?
C73 C149 1.42(3) . ?
C147 H147 0.9500 . ?
C147 C75 1.39(3) . ?
C37 H37 0.9500 . ?
C37 C151 1.38(3) . ?
C149 H149 0.9500 . ?
C75 H75 0.9500 . ?
C151 H151 0.9500 . ?
C75A H75A 0.9500 . ?
C75A C153 1.49(5) . ?
C153 H153 0.9500 . ?
C153 C65A 1.46(10) . ?
C65A H65A 0.9500 . ?
C65A C1A 1.15(10) . ?
C37A H37A 0.9500 . ?
C37A C1A 1.47(6) . ?
C1A H1A 0.9500 . ?

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
P2 Cu1 I1 124.56(10) . . ?
P1 Cu1 I1 109.97(9) . . ?
P1 Cu1 P2 89.66(11) . . ?
P3 Cu1 I1 115.34(10) . . ?
P3 Cu1 P2 89.50(12) . . ?
P3 Cu1 P1 124.83(12) . . ?
P4 Cu2 I2 123.87(10) . . ?
P4 Cu2 P5 89.21(11) . . ?
P4 Cu2 P6 89.90(11) . . ?
P5 Cu2 I2 108.21(10) . . ?
P5 Cu2 P6 124.22(12) . . ?
P6 Cu2 I2 117.91(10) . . ?
P10 Cu4 I4 116.40(11) . . ?
P10 Cu4 P12 91.00(12) . . ?
P10 Cu4 P11 123.62(13) . . ?
P12 Cu4 I4 122.03(11) . . ?
P11 Cu4 I4 111.04(11) . . ?
P11 Cu4 P12 88.48(13) . . ?
P7 Cu3 I3 108.91(10) . . ?
P7 Cu3 P8 88.85(13) . . ?
P9 Cu3 I3 113.73(12) . . ?
P9 Cu3 P7 125.20(13) . . ?
P9 Cu3 P8 90.61(14) . . ?
P8 Cu3 I3 128.27(11) . . ?
C21 S2 C48 93.2(6) . . ?
C34 S3 C38 92.5(6) . . ?
C116 S1 C144 92.3(6) . . ?
C8 P2 Cu1 130.3(4) . . ?
C116 P2 Cu1 103.4(4) . . ?
C116 P2 C8 107.0(6) . . ?
C21 P2 Cu1 104.3(4) . . ?
C21 P2 C8 105.5(5) . . ?
C21 P2 C116 103.8(5) . . ?
C38 P4 Cu2 101.9(4) . . ?
C38 P4 C68 104.2(5) . . ?
C38 P4 C136 103.0(5) . . ?
C68 P4 Cu2 135.9(4) . . ?
C136 P4 Cu2 103.6(4) . . ?
C136 P4 C68 104.4(5) . . ?
C80 P5 Cu2 120.2(4) . . ?
C80 P5 C120 101.9(6) . . ?
C80 P5 C122 102.9(5) . . ?
C120 P5 Cu2 104.7(4) . . ?
C120 P5 C122 103.8(5) . . ?
C122 P5 Cu2 120.6(4) . . ?
C28 P1 Cu1 117.0(3) . . ?
C82 P1 Cu1 123.0(4) . . ?
C82 P1 C28 103.0(5) . . ?
C106 P1 Cu1 104.6(4) . . ?
C106 P1 C28 101.6(5) . . ?
C106 P1 C82 105.1(5) . . ?
C40 S4 C136 91.9(6) . . ?
C56 P7 Cu3 125.0(4) . . ?
C56 P7 C126 103.0(6) . . ?
C56 P7 C83 103.3(5) . . ?
C126 P7 Cu3 105.5(4) . . ?
C83 P7 Cu3 115.1(4) . . ?
C83 P7 C126 102.0(6) . . ?
C16 P6 Cu2 121.8(4) . . ?
C16 P6 C18 102.9(5) . . ?
C16 P6 C24 103.0(5) . . ?
C18 P6 Cu2 121.4(4) . . ?
C18 P6 C24 101.2(5) . . ?
C24 P6 Cu2 103.1(4) . . ?
C1 P3 Cu1 120.1(4) . . ?
C1 P3 C62 100.2(5) . . ?
C1 P3 C66 103.7(5) . . ?
C62 P3 Cu1 104.7(4) . . ?
C62 P3 C66 104.5(6) . . ?
C66 P3 Cu1 120.7(4) . . ?
C4 P10 Cu4 119.9(4) . . ?
C4 P10 C152 101.4(6) . . ?
C4 P10 C3 104.3(5) . . ?
C152 P10 Cu4 122.8(4) . . ?
C152 P10 C3 101.0(6) . . ?
C3 P10 Cu4 104.6(4) . . ?
C79 P12 Cu4 131.0(5) . . ?
C93 P12 Cu4 102.3(4) . . ?
C93 P12 C79 107.9(6) . . ?
C93 P12 C25 105.4(6) . . ?
C25 P12 Cu4 104.5(4) . . ?
C25 P12 C79 103.5(6) . . ?
C46 P11 Cu4 116.9(4) . . ?
C46 P11 C134 101.5(5) . . ?
C70 P11 Cu4 123.0(4) . . ?
C70 P11 C46 107.0(5) . . ?
C70 P11 C134 100.2(6) . . ?
C134 P11 Cu4 104.5(4) . . ?
C25 S8 C146 91.9(7) . . ?
C142 P9 Cu3 104.3(5) . . ?
C142 P9 C95 108.0(7) . . ?
C142 P9 C15 102.4(7) . . ?
C95 P9 Cu3 119.9(4) . . ?
C15 P9 Cu3 119.2(4) . . ?
C15 P9 C95 101.5(7) . . ?
C87 P8 Cu3 103.4(4) . . ?
C87 P8 C119 105.1(7) . . ?
C53 P8 Cu3 103.2(5) . . ?
C53 P8 C87 103.0(6) . . ?
C53 P8 C119 103.0(6) . . ?
C119 P8 Cu3 135.3(5) . . ?
C135 S7 C93 92.1(7) . . ?
C125 S5 C87 92.2(6) . . ?
C133 S6 C53 95.1(8) . . ?
C12 C1 P3 116.6(9) . . ?
C22 C1 P3 125.1(9) . . ?
C22 C1 C12 117.7(11) . . ?
C114 C4 P10 123.4(9) . . ?
C114 C4 C41 118.9(12) . . ?
C41 C4 P10 117.7(10) . . ?
C14 C6 H6 120.6 . . ?
C14 C6 C26 118.8(11) . . ?
C26 C6 H6 120.6 . . ?
C20 C8 P2 122.3(10) . . ?
C150 C8 P2 117.6(9) . . ?
C150 C8 C20 119.1(12) . . ?
C40 C10 H10 123.3 . . ?
C40 C10 C120 113.5(11) . . ?
C120 C10 H10 123.3 . . ?
C1 C12 H12 120.3 . . ?
C26 C12 C1 119.5(12) . . ?
C26 C12 H12 120.3 . . ?
C6 C14 H14 120.0 . . ?
C6 C14 C22 120.0(11) . . ?
C22 C14 H14 120.0 . . ?
C50 C16 P6 118.1(9) . . ?
C50 C16 C107 119.1(11) . . ?
C107 C16 P6 122.5(9) . . ?
C42 C18 P6 122.4(9) . . ?
C138 C18 P6 118.1(9) . . ?
C138 C18 C42 119.3(11) . . ?
C8 C20 H20 119.9 . . ?
C8 C20 C98 120.1(12) . . ?
C98 C20 H20 119.9 . . ?
C1 C22 C14 122.4(12) . . ?
C1 C22 H22 118.8 . . ?
C14 C22 H22 118.8 . . ?
C32 C24 P6 127.7(9) . . ?
C38 C24 P6 116.8(9) . . ?
C38 C24 C32 115.4(11) . . ?
C6 C26 H26 119.1 . . ?
C12 C26 C6 121.7(13) . . ?
C12 C26 H26 119.1 . . ?
C100 C28 P1 118.6(9) . . ?
C100 C28 C104 119.4(11) . . ?
C104 C28 P1 122.0(9) . . ?
C148 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C148 118.7(13) . . ?
C24 C32 H32 123.8 . . ?
C34 C32 C24 112.4(11) . . ?
C34 C32 H32 123.8 . . ?
S3 C34 H34 124.5 . . ?
C32 C34 S3 111.0(9) . . ?
C32 C34 H34 124.5 . . ?
C102 C36 H36 120.5 . . ?
C132 C36 H36 120.5 . . ?
C132 C36 C102 119.0(12) . . ?
S3 C38 P4 125.4(7) . . ?
C24 C38 S3 108.7(9) . . ?
C24 C38 P4 125.9(9) . . ?
S4 C40 H40 124.3 . . ?
C10 C40 S4 111.4(9) . . ?
C10 C40 H40 124.3 . . ?
C18 C42 H42 120.0 . . ?
C5 C42 C18 120.0(11) . . ?
C5 C42 H42 120.0 . . ?
C98 C44 H44 120.2 . . ?
C98 C44 C49 119.7(13) . . ?
C49 C44 H44 120.2 . . ?
C37 C46 P11 117.6(11) . . ?
C37 C46 C75 123.1(15) . . ?
C75 C46 P11 118.8(11) . . ?
C75A C46 P11 128(2) . . ?
C37A C46 P11 123.5(18) . . ?
C37A C46 C75A 108(3) . . ?
S2 C48 H48 125.1 . . ?
C74 C48 S2 109.9(10) . . ?
C74 C48 H48 125.1 . . ?
C16 C50 H50 118.7 . . ?
C16 C50 C131 122.7(12) . . ?
C131 C50 H50 118.7 . . ?
C56 C52 H52 119.2 . . ?
C115 C52 H52 119.2 . . ?
C115 C52 C56 121.6(13) . . ?
C76 C54 H54 119.2 . . ?
C91 C54 H54 119.2 . . ?
C91 C54 C76 121.7(12) . . ?
C52 C56 P7 125.3(9) . . ?
C52 C56 C127 117.6(12) . . ?
C127 C56 P7 117.1(10) . . ?
C95 C58 H58 120.7 . . ?
C95 C58 C137 118.6(15) . . ?
C137 C58 H58 120.7 . . ?
C64 C60 H60 119.3 . . ?
C64 C60 C113 121.4(12) . . ?
C113 C60 H60 119.3 . . ?
C74 C62 P3 128.2(10) . . ?
C21 C62 P3 120.1(9) . . ?
C21 C62 C74 111.5(11) . . ?
C60 C64 H64 120.0 . . ?
C60 C64 C83 120.1(12) . . ?
C83 C64 H64 120.0 . . ?
C27 C66 P3 120.2(10) . . ?
C123 C66 P3 120.2(11) . . ?
C123 C66 C27 119.1(13) . . ?
C108 C68 P4 119.9(9) . . ?
C118 C68 P4 119.9(9) . . ?
C118 C68 C108 119.7(11) . . ?
C45 C70 P11 116.2(10) . . ?
C129 C70 P11 126.5(10) . . ?
C129 C70 C45 117.2(12) . . ?
C122 C72 H72 120.2 . . ?
C109 C72 H72 120.2 . . ?
C109 C72 C122 119.5(13) . . ?
C48 C74 C62 114.3(12) . . ?
C48 C74 H74 122.9 . . ?
C62 C74 H74 122.9 . . ?
C54 C76 H76 120.4 . . ?
C82 C76 C54 119.2(11) . . ?
C82 C76 H76 120.4 . . ?
C124 C78 H78 120.2 . . ?
C124 C78 C63 119.6(15) . . ?
C63 C78 H78 120.2 . . ?
C110 C80 P5 120.5(10) . . ?
C110 C80 C13 117.0(12) . . ?
C13 C80 P5 122.4(9) . . ?
C76 C82 P1 117.1(9) . . ?
C76 C82 C85 120.0(11) . . ?
C85 C82 P1 122.9(9) . . ?
C90 C84 H84 119.7 . . ?
C90 C84 C107 120.6(13) . . ?
C107 C84 H84 119.7 . . ?
C94 C86 H86 119.5 . . ?
C94 C86 C111 121.0(13) . . ?
C111 C86 H86 119.5 . . ?
C108 C88 H88 119.4 . . ?
C108 C88 C97 121.3(12) . . ?
C97 C88 H88 119.4 . . ?
C84 C90 H90 119.7 . . ?
C131 C90 C84 120.6(12) . . ?
C131 C90 H90 119.7 . . ?
C83 C92 H92 120.3 . . ?
C83 C92 C103 119.5(12) . . ?
C103 C92 H92 120.3 . . ?
C86 C94 H94 120.1 . . ?
C86 C94 C128 119.7(13) . . ?
C128 C94 H94 120.1 . . ?
C130 C96 H96 120.6 . . ?
C130 C96 C140 118.8(12) . . ?
C140 C96 H96 120.6 . . ?
C20 C98 H98 119.8 . . ?
C44 C98 C20 120.4(12) . . ?
C44 C98 H98 119.8 . . ?
C28 C100 H100 120.0 . . ?
C28 C100 C132 120.1(11) . . ?
C132 C100 H100 120.0 . . ?
C36 C102 H102 119.8 . . ?
C104 C102 C36 120.3(12) . . ?
C104 C102 H102 119.8 . . ?
C28 C104 H104 119.8 . . ?
C102 C104 C28 120.5(11) . . ?
C102 C104 H104 119.8 . . ?
C116 C106 P1 118.9(9) . . ?
C116 C106 C99 112.3(11) . . ?
C99 C106 P1 128.7(9) . . ?
C68 C108 H108 120.1 . . ?
C88 C108 C68 119.7(12) . . ?
C88 C108 H108 120.1 . . ?
C80 C110 H110 119.0 . . ?
C47 C110 C80 122.0(13) . . ?
C47 C110 H110 119.0 . . ?
C118 C112 H112 119.8 . . ?
C97 C112 H112 119.8 . . ?
C97 C112 C118 120.5(12) . . ?
C4 C114 H114 120.5 . . ?
C130 C114 C4 119.0(12) . . ?
C130 C114 H114 120.5 . . ?
S1 C116 P2 126.8(7) . . ?
C106 C116 S1 111.1(9) . . ?
C106 C116 P2 121.9(10) . . ?
C68 C118 C112 120.3(11) . . ?
C68 C118 H118 119.8 . . ?
C112 C118 H118 119.8 . . ?
C10 C120 P5 129.3(9) . . ?
C136 C120 P5 118.8(9) . . ?
C136 C120 C10 111.9(11) . . ?
C72 C122 P5 116.7(9) . . ?
C148 C122 P5 124.1(10) . . ?
C148 C122 C72 119.2(11) . . ?
C78 C124 H124 120.8 . . ?
C78 C124 C57 118.4(13) . . ?
C57 C124 H124 120.8 . . ?
C87 C126 P7 118.0(10) . . ?
C87 C126 C23 114.6(13) . . ?
C23 C126 P7 127.4(10) . . ?
C94 C128 H128 120.1 . . ?
C152 C128 C94 119.9(12) . . ?
C152 C128 H128 120.1 . . ?
C96 C130 C114 122.2(13) . . ?
C96 C130 H130 118.9 . . ?
C114 C130 H130 118.9 . . ?
C36 C132 C100 120.7(12) . . ?
C36 C132 H132 119.6 . . ?
C100 C132 H132 119.6 . . ?
C19 C134 P11 128.5(11) . . ?
C19 C134 C25 111.6(12) . . ?
C25 C134 P11 119.9(9) . . ?
S4 C136 P4 125.4(7) . . ?
C120 C136 P4 123.3(9) . . ?
C120 C136 S4 111.3(9) . . ?
C18 C138 H138 120.0 . . ?
C59 C138 C18 120.0(13) . . ?
C59 C138 H138 120.0 . . ?
C96 C140 H140 120.4 . . ?
C41 C140 C96 119.3(12) . . ?
C41 C140 H140 120.4 . . ?
C105 C142 P9 124.8(13) . . ?
C53 C142 P9 120.1(9) . . ?
C53 C142 C105 114.9(14) . . ?
S1 C144 H144 124.7 . . ?
C99 C144 S1 110.6(9) . . ?
C99 C144 H144 124.7 . . ?
S8 C146 H146 124.5 . . ?
C19 C146 S8 110.9(12) . . ?
C19 C146 H146 124.5 . . ?
C30 C148 H148 119.4 . . ?
C122 C148 C30 121.2(13) . . ?
C122 C148 H148 119.4 . . ?
C8 C150 H150 119.6 . . ?
C8 C150 C49 120.7(13) . . ?
C49 C150 H150 119.6 . . ?
C128 C152 P10 119.3(9) . . ?
C128 C152 C51 119.7(12) . . ?
C51 C152 P10 121.0(10) . . ?
C134 C19 H19 122.7 . . ?
C146 C19 C134 114.6(15) . . ?
C146 C19 H19 122.7 . . ?
C13 C77 H77 119.2 . . ?
C13 C77 C117 121.5(13) . . ?
C117 C77 H77 119.2 . . ?
C5 C39 H39 121.3 . . ?
C5 C39 C59 117.4(12) . . ?
C59 C39 H39 121.3 . . ?
C89 C79 P12 115.0(10) . . ?
C63 C79 P12 127.4(12) . . ?
C63 C79 C89 117.0(13) . . ?
C42 C5 C39 121.7(12) . . ?
C42 C5 H5 119.2 . . ?
C39 C5 H5 119.2 . . ?
C11 C81 H81 119.7 . . ?
C11 C81 C45 120.6(13) . . ?
C45 C81 H81 119.7 . . ?
C4 C41 H41 119.2 . . ?
C140 C41 C4 121.6(12) . . ?
C140 C41 H41 119.2 . . ?
C64 C83 P7 123.3(9) . . ?
C92 C83 P7 117.8(9) . . ?
C92 C83 C64 118.7(11) . . ?
S2 C21 P2 128.7(7) . . ?
C62 C21 S2 111.1(8) . . ?
C62 C21 P2 120.2(9) . . ?
C82 C85 H85 120.1 . . ?
C55 C85 C82 119.7(11) . . ?
C55 C85 H85 120.1 . . ?
C3 C43 H43 123.2 . . ?
C135 C43 H43 123.2 . . ?
C135 C43 C3 113.5(13) . . ?
S5 C87 P8 127.9(7) . . ?
C126 C87 P8 122.4(11) . . ?
C126 C87 S5 109.7(10) . . ?
C81 C11 H11 120.6 . . ?
C67 C11 C81 118.7(13) . . ?
C67 C11 H11 120.6 . . ?
C79 C89 H89 119.4 . . ?
C79 C89 C57 121.1(13) . . ?
C57 C89 H89 119.4 . . ?
C70 C45 C81 120.7(13) . . ?
C70 C45 H45 119.7 . . ?
C81 C45 H45 119.7 . . ?
C54 C91 H91 120.4 . . ?
C54 C91 C55 119.1(12) . . ?
C55 C91 H91 120.4 . . ?
C126 C23 H23 124.0 . . ?
C125 C23 C126 112.0(13) . . ?
C125 C23 H23 124.0 . . ?
S7 C93 P12 125.5(7) . . ?
C3 C93 P12 124.2(9) . . ?
C3 C93 S7 110.3(10) . . ?
C110 C47 H47 119.8 . . ?
C110 C47 C117 120.3(12) . . ?
C117 C47 H47 119.8 . . ?
C58 C95 P9 123.8(13) . . ?
C143 C95 P9 114.7(11) . . ?
C143 C95 C58 121.5(15) . . ?
C43 C3 P10 129.7(10) . . ?
C93 C3 P10 117.9(9) . . ?
C93 C3 C43 112.3(12) . . ?
C88 C97 H97 120.9 . . ?
C112 C97 C88 118.2(11) . . ?
C112 C97 H97 120.9 . . ?
C44 C49 C150 119.8(14) . . ?
C44 C49 H49 120.1 . . ?
C150 C49 H49 120.1 . . ?
C106 C99 H99 123.2 . . ?
C144 C99 C106 113.6(11) . . ?
C144 C99 H99 123.2 . . ?
S8 C25 P12 129.8(8) . . ?
C134 C25 P12 119.2(9) . . ?
C134 C25 S8 110.9(10) . . ?
C115 C101 H101 120.5 . . ?
C115 C101 C17 119.0(14) . . ?
C17 C101 H101 120.5 . . ?
C152 C51 H51 120.5 . . ?
C152 C51 C111 119.1(12) . . ?
C111 C51 H51 120.5 . . ?
C92 C103 H103 119.3 . . ?
C113 C103 C92 121.4(13) . . ?
C113 C103 H103 119.3 . . ?
C80 C13 H13 120.0 . . ?
C77 C13 C80 120.1(13) . . ?
C77 C13 H13 120.0 . . ?
C142 C105 H105 126.7 . . ?
C142 C105 C133 106.5(14) . . ?
C133 C105 H105 126.7 . . ?
S6 C53 P8 127.7(9) . . ?
C142 C53 P8 120.9(9) . . ?
C142 C53 S6 111.4(10) . . ?
C16 C107 C84 118.7(12) . . ?
C16 C107 H107 120.6 . . ?
C84 C107 H107 120.6 . . ?
C66 C27 H27 121.0 . . ?
C69 C27 C66 118.1(15) . . ?
C69 C27 H27 121.0 . . ?
C72 C109 H109 119.8 . . ?
C72 C109 C29 120.3(15) . . ?
C29 C109 H109 119.8 . . ?
C85 C55 H55 119.9 . . ?
C91 C55 C85 120.3(11) . . ?
C91 C55 H55 119.9 . . ?
C86 C111 C51 120.4(12) . . ?
C86 C111 H111 119.8 . . ?
C51 C111 H111 119.8 . . ?
C137 C7 H7 121.0 . . ?
C71 C7 H7 121.0 . . ?
C71 C7 C137 118.0(15) . . ?
C60 C113 H113 120.6 . . ?
C103 C113 C60 118.8(12) . . ?
C103 C113 H113 120.6 . . ?
C124 C57 C89 120.1(14) . . ?
C124 C57 H57 120.0 . . ?
C89 C57 H57 120.0 . . ?
C52 C115 H115 119.3 . . ?
C101 C115 C52 121.3(14) . . ?
C101 C115 H115 119.3 . . ?
C30 C29 C109 121.0(13) . . ?
C30 C29 H29 119.5 . . ?
C109 C29 H29 119.5 . . ?
C77 C117 H117 120.6 . . ?
C47 C117 C77 118.9(12) . . ?
C47 C117 H117 120.6 . . ?
C138 C59 C39 121.6(13) . . ?
C138 C59 H59 119.2 . . ?
C39 C59 H59 119.2 . . ?
C139 C119 P8 121.6(12) . . ?
C139 C119 C141 120.5(14) . . ?
C141 C119 P8 117.4(13) . . ?
C31 C15 P9 125.2(11) . . ?
C31 C15 C73 119.3(15) . . ?
C73 C15 P9 114.9(14) . . ?
C33 C121 H121 120.6 . . ?
C33 C121 C149 118.9(15) . . ?
C149 C121 H121 120.6 . . ?
C123 C61 H61 118.9 . . ?
C2 C61 H61 118.9 . . ?
C2 C61 C123 122.2(16) . . ?
C66 C123 C61 119.1(16) . . ?
C66 C123 H123 120.4 . . ?
C61 C123 H123 120.4 . . ?
C15 C31 H31 118.7 . . ?
C15 C31 C33 122.5(15) . . ?
C33 C31 H31 118.7 . . ?
S5 C125 H125 124.2 . . ?
C23 C125 S5 111.5(10) . . ?
C23 C125 H125 124.2 . . ?
C78 C63 H63 118.1 . . ?
C79 C63 C78 123.8(16) . . ?
C79 C63 H63 118.1 . . ?
C56 C127 H127 119.8 . . ?
C17 C127 C56 120.4(14) . . ?
C17 C127 H127 119.8 . . ?
C61 C2 H2 121.3 . . ?
C69 C2 C61 117.4(14) . . ?
C69 C2 H2 121.3 . . ?
C70 C129 H129 119.1 . . ?
C70 C129 C67 121.7(14) . . ?
C67 C129 H129 119.1 . . ?
C147 C65 H65 125.1 . . ?
C151 C65 H65 125.1 . . ?
C151 C65 C147 110(3) . . ?
C50 C131 H131 120.9 . . ?
C90 C131 C50 118.3(12) . . ?
C90 C131 H131 120.9 . . ?
C121 C33 C31 120.2(15) . . ?
C121 C33 H33 119.9 . . ?
C31 C33 H33 119.9 . . ?
S6 C133 H133 124.0 . . ?
C105 C133 S6 112.0(12) . . ?
C105 C133 H133 124.0 . . ?
C11 C67 C129 121.1(14) . . ?
C11 C67 H67 119.5 . . ?
C129 C67 H67 119.5 . . ?
S7 C135 H135 124.1 . . ?
C43 C135 S7 111.7(11) . . ?
C43 C135 H135 124.1 . . ?
C101 C17 H17 120.0 . . ?
C127 C17 C101 119.9(15) . . ?
C127 C17 H17 120.0 . . ?
C58 C137 H137 119.4 . . ?
C7 C137 C58 121.2(14) . . ?
C7 C137 H137 119.4 . . ?
C27 C69 H69 118.0 . . ?
C2 C69 C27 124.1(18) . . ?
C2 C69 H69 118.0 . . ?
C119 C139 H139 120.2 . . ?
C119 C139 C35 119.7(18) . . ?
C35 C139 H139 120.2 . . ?
C139 C35 H35 119.7 . . ?
C145 C35 C139 121(2) . . ?
C145 C35 H35 119.7 . . ?
C119 C141 H141 122.0 . . ?
C9 C141 C119 116(2) . . ?
C9 C141 H141 122.0 . . ?
C7 C71 H71 119.4 . . ?
C7 C71 C143 121.2(17) . . ?
C143 C71 H71 119.4 . . ?
C95 C143 C71 119.1(15) . . ?
C95 C143 H143 120.5 . . ?
C71 C143 H143 120.5 . . ?
C141 C9 H9 119.3 . . ?
C145 C9 C141 121(2) . . ?
C145 C9 H9 119.3 . . ?
C35 C145 C9 121.6(18) . . ?
C35 C145 H145 119.2 . . ?
C9 C145 H145 119.2 . . ?
C15 C73 H73 119.2 . . ?
C15 C73 C149 122(2) . . ?
C149 C73 H73 119.2 . . ?
C65 C147 H147 118.6 . . ?
C75 C147 C65 123(2) . . ?
C75 C147 H147 118.6 . . ?
C46 C37 H37 121.8 . . ?
C46 C37 C151 116.5(17) . . ?
C151 C37 H37 121.8 . . ?
C121 C149 H149 121.8 . . ?
C73 C149 C121 116(2) . . ?
C73 C149 H149 121.8 . . ?
C46 C75 H75 121.4 . . ?
C147 C75 C46 117.3(18) . . ?
C147 C75 H75 121.4 . . ?
C65 C151 C37 130(3) . . ?
C65 C151 H151 115.1 . . ?
C37 C151 H151 115.1 . . ?
C46 C75A H75A 114.9 . . ?
C46 C75A C153 130(3) . . ?
C153 C75A H75A 114.9 . . ?
C75A C153 H153 128.0 . . ?
C65A C153 C75A 104(4) . . ?
C65A C153 H153 128.0 . . ?
C153 C65A H65A 113.6 . . ?
C1A C65A C153 133(6) . . ?
C1A C65A H65A 113.6 . . ?
C46 C37A H37A 117.5 . . ?
C46 C37A C1A 125(3) . . ?
C1A C37A H37A 117.5 . . ?
C65A C1A C37A 116(6) . . ?
C65A C1A H1A 122.0 . . ?
C37A C1A H1A 122.0 . . ?

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
Cu1 P2 C8 C20 -98.3(10) . . . . ?
Cu1 P2 C8 C150 70.2(12) . . . . ?
Cu1 P2 C116 S1 172.8(7) . . . . ?
Cu1 P2 C116 C106 -2.2(10) . . . . ?
Cu1 P2 C21 S2 -174.7(7) . . . . ?
Cu1 P2 C21 C62 6.6(10) . . . . ?
Cu1 P1 C28 C100 87.0(9) . . . . ?
Cu1 P1 C28 C104 -91.3(9) . . . . ?
Cu1 P1 C82 C76 11.1(11) . . . . ?
Cu1 P1 C82 C85 -169.2(8) . . . . ?
Cu1 P1 C106 C116 12.4(10) . . . . ?
Cu1 P1 C106 C99 -170.3(10) . . . . ?
Cu1 P3 C1 C12 23.9(11) . . . . ?
Cu1 P3 C1 C22 -164.9(9) . . . . ?
Cu1 P3 C62 C74 176.7(10) . . . . ?
Cu1 P3 C62 C21 -8.4(10) . . . . ?
Cu1 P3 C66 C27 -89.4(11) . . . . ?
Cu1 P3 C66 C123 82.8(11) . . . . ?
Cu2 P4 C38 S3 168.4(6) . . . . ?
Cu2 P4 C38 C24 -10.0(11) . . . . ?
Cu2 P4 C68 C108 85.1(11) . . . . ?
Cu2 P4 C68 C118 -87.2(11) . . . . ?
Cu2 P4 C136 S4 -174.0(7) . . . . ?
Cu2 P4 C136 C120 3.1(11) . . . . ?
Cu2 P5 C80 C110 -86.4(11) . . . . ?
Cu2 P5 C80 C13 89.5(11) . . . . ?
Cu2 P5 C120 C10 177.0(10) . . . . ?
Cu2 P5 C120 C136 -5.8(10) . . . . ?
Cu2 P5 C122 C72 5.4(11) . . . . ?
Cu2 P5 C122 C148 -174.8(9) . . . . ?
Cu2 P6 C16 C50 -79.1(10) . . . . ?
Cu2 P6 C16 C107 94.8(10) . . . . ?
Cu2 P6 C18 C42 169.9(8) . . . . ?
Cu2 P6 C18 C138 -14.7(12) . . . . ?
Cu2 P6 C24 C32 -169.9(10) . . . . ?
Cu2 P6 C24 C38 11.2(9) . . . . ?
Cu4 P10 C4 C114 98.9(10) . . . . ?
Cu4 P10 C4 C41 -77.8(10) . . . . ?
Cu4 P10 C152 C128 -4.0(13) . . . . ?
Cu4 P10 C152 C51 172.5(9) . . . . ?
Cu4 P10 C3 C43 179.2(11) . . . . ?
Cu4 P10 C3 C93 0.7(11) . . . . ?
Cu4 P12 C79 C89 -4.3(14) . . . . ?
Cu4 P12 C79 C63 -175.5(13) . . . . ?
Cu4 P12 C93 S7 -178.9(8) . . . . ?
Cu4 P12 C93 C3 2.6(12) . . . . ?
Cu4 P12 C25 S8 -168.2(8) . . . . ?
Cu4 P12 C25 C134 12.5(11) . . . . ?
Cu4 P11 C46 C37 -80.2(14) . . . . ?
Cu4 P11 C46 C75 91.8(14) . . . . ?
Cu4 P11 C46 C75A -162(3) . . . . ?
Cu4 P11 C46 C37A 6(2) . . . . ?
Cu4 P11 C70 C45 -47.7(12) . . . . ?
Cu4 P11 C70 C129 130.5(14) . . . . ?
Cu4 P11 C134 C19 169.1(11) . . . . ?
Cu4 P11 C134 C25 -12.6(11) . . . . ?
Cu3 P7 C56 C52 -162.6(9) . . . . ?
Cu3 P7 C56 C127 17.1(13) . . . . ?
Cu3 P7 C126 C87 11.1(12) . . . . ?
Cu3 P7 C126 C23 -168.5(12) . . . . ?
Cu3 P7 C83 C64 -94.4(10) . . . . ?
Cu3 P7 C83 C92 79.8(9) . . . . ?
Cu3 P9 C142 C105 177.0(10) . . . . ?
Cu3 P9 C142 C53 -8.2(11) . . . . ?
Cu3 P9 C95 C58 -120.2(11) . . . . ?
Cu3 P9 C95 C143 60.2(14) . . . . ?
Cu3 P9 C15 C31 -134.0(14) . . . . ?
Cu3 P9 C15 C73 55.1(18) . . . . ?
Cu3 P8 C87 S5 170.5(8) . . . . ?
Cu3 P8 C87 C126 -7.7(13) . . . . ?
Cu3 P8 C53 S6 -175.0(8) . . . . ?
Cu3 P8 C53 C142 4.3(12) . . . . ?
Cu3 P8 C119 C139 91.6(14) . . . . ?
Cu3 P8 C119 C141 -80.7(12) . . . . ?
S2 C48 C74 C62 -2.2(15) . . . . ?
S1 C144 C99 C106 0.2(14) . . . . ?
P2 C8 C20 C98 171.9(10) . . . . ?
P2 C8 C150 C49 -169.7(13) . . . . ?
P4 C68 C108 C88 -175.8(10) . . . . ?
P4 C68 C118 C112 176.8(10) . . . . ?
P5 C80 C110 C47 179.5(12) . . . . ?
P5 C80 C13 C77 -178.4(12) . . . . ?
P5 C120 C136 P4 1.9(14) . . . . ?
P5 C120 C136 S4 179.3(6) . . . . ?
P5 C122 C148 C30 175.8(10) . . . . ?
P1 C28 C100 C132 179.8(9) . . . . ?
P1 C28 C104 C102 -179.5(9) . . . . ?
P1 C82 C85 C55 -179.5(10) . . . . ?
P1 C106 C116 S1 177.3(6) . . . . ?
P1 C106 C116 P2 -7.1(14) . . . . ?
P1 C106 C99 C144 -177.3(10) . . . . ?
P7 C56 C127 C17 178.0(14) . . . . ?
P7 C126 C87 P8 -2.2(17) . . . . ?
P7 C126 C87 S5 179.3(7) . . . . ?
P7 C126 C23 C125 179.4(11) . . . . ?
P6 C16 C50 C131 176.1(10) . . . . ?
P6 C16 C107 C84 -176.2(9) . . . . ?
P6 C18 C42 C5 174.0(10) . . . . ?
P6 C18 C138 C59 -175.1(12) . . . . ?
P6 C24 C32 C34 179.0(9) . . . . ?
P6 C24 C38 S3 -179.4(6) . . . . ?
P6 C24 C38 P4 -0.9(14) . . . . ?
P3 C1 C12 C26 173.0(9) . . . . ?
P3 C1 C22 C14 -172.6(9) . . . . ?
P3 C62 C74 C48 178.0(10) . . . . ?
P3 C62 C21 S2 -177.7(6) . . . . ?
P3 C62 C21 P2 1.2(13) . . . . ?
P3 C66 C27 C69 174.3(13) . . . . ?
P3 C66 C123 C61 -175.9(12) . . . . ?
P10 C4 C114 C130 -174.1(10) . . . . ?
P10 C4 C41 C140 174.3(10) . . . . ?
P10 C152 C51 C111 177.9(10) . . . . ?
P12 C79 C89 C57 -171.4(12) . . . . ?
P12 C79 C63 C78 171.0(14) . . . . ?
P12 C93 C3 P10 -2.3(15) . . . . ?
P12 C93 C3 C43 178.9(10) . . . . ?
P11 C46 C37 C151 -179.4(16) . . . . ?
P11 C46 C75 C147 -179.4(18) . . . . ?
P11 C46 C75A C153 -171(4) . . . . ?
P11 C46 C37A C1A 179(3) . . . . ?
P11 C70 C45 C81 179.8(12) . . . . ?
P11 C70 C129 C67 -178.9(15) . . . . ?
P11 C134 C19 C146 178.9(10) . . . . ?
P11 C134 C25 P12 0.0(14) . . . . ?
P11 C134 C25 S8 -179.5(7) . . . . ?
S8 C146 C19 C134 0.1(15) . . . . ?
P9 C142 C105 C133 178.5(10) . . . . ?
P9 C142 C53 P8 2.6(15) . . . . ?
P9 C142 C53 S6 -178.0(7) . . . . ?
P9 C95 C143 C71 175.6(14) . . . . ?
P9 C15 C31 C33 -177.3(15) . . . . ?
P9 C15 C73 C149 176(2) . . . . ?
P8 C119 C139 C35 -172.4(13) . . . . ?
P8 C119 C141 C9 175.0(14) . . . . ?
S7 C93 C3 P10 179.0(6) . . . . ?
S7 C93 C3 C43 0.2(14) . . . . ?
C1 P3 C62 C74 -58.2(12) . . . . ?
C1 P3 C62 C21 116.6(10) . . . . ?
C1 P3 C66 C27 132.3(11) . . . . ?
C1 P3 C66 C123 -55.5(12) . . . . ?
C1 C12 C26 C6 -1.2(19) . . . . ?
C4 P10 C152 C128 -141.3(10) . . . . ?
C4 P10 C152 C51 35.3(12) . . . . ?
C4 P10 C3 C43 -54.1(13) . . . . ?
C4 P10 C3 C93 127.4(10) . . . . ?
C4 C114 C130 C96 -3(2) . . . . ?
C6 C14 C22 C1 2.0(18) . . . . ?
C8 P2 C116 S1 -47.1(10) . . . . ?
C8 P2 C116 C106 138.0(10) . . . . ?
C8 P2 C21 S2 45.6(9) . . . . ?
C8 P2 C21 C62 -133.0(9) . . . . ?
C8 C20 C98 C44 -2(2) . . . . ?
C8 C150 C49 C44 -3(3) . . . . ?
C10 C120 C136 P4 179.6(9) . . . . ?
C10 C120 C136 S4 -3.0(13) . . . . ?
C12 C1 C22 C14 -1.5(17) . . . . ?
C14 C6 C26 C12 1.6(19) . . . . ?
C16 P6 C18 C42 29.2(11) . . . . ?
C16 P6 C18 C138 -155.4(10) . . . . ?
C16 P6 C24 C32 -42.4(11) . . . . ?
C16 P6 C24 C38 138.7(9) . . . . ?
C16 C50 C131 C90 -0.1(19) . . . . ?
C18 P6 C16 C50 61.3(10) . . . . ?
C18 P6 C16 C107 -124.7(10) . . . . ?
C18 P6 C24 C32 63.8(11) . . . . ?
C18 P6 C24 C38 -115.1(9) . . . . ?
C18 C42 C5 C39 1(2) . . . . ?
C18 C138 C59 C39 1(2) . . . . ?
C20 C8 C150 C49 -1(2) . . . . ?
C22 C1 C12 C26 1.1(17) . . . . ?
C24 P6 C16 C50 166.3(9) . . . . ?
C24 P6 C16 C107 -19.8(11) . . . . ?
C24 P6 C18 C42 -77.0(11) . . . . ?
C24 P6 C18 C138 98.4(11) . . . . ?
C24 C32 C34 S3 1.6(13) . . . . ?
C26 C6 C14 C22 -2.0(18) . . . . ?
C28 P1 C82 C76 146.0(9) . . . . ?
C28 P1 C82 C85 -34.4(11) . . . . ?
C28 P1 C106 C116 -109.7(9) . . . . ?
C28 P1 C106 C99 67.5(11) . . . . ?
C28 C100 C132 C36 0.9(18) . . . . ?
C32 C24 C38 S3 1.5(13) . . . . ?
C32 C24 C38 P4 -179.9(9) . . . . ?
C34 S3 C38 P4 -179.1(8) . . . . ?
C34 S3 C38 C24 -0.5(9) . . . . ?
C36 C102 C104 C28 -1.7(19) . . . . ?
C38 S3 C34 C32 -0.6(9) . . . . ?
C38 P4 C68 C108 -39.3(11) . . . . ?
C38 P4 C68 C118 148.4(10) . . . . ?
C38 P4 C136 S4 -68.2(9) . . . . ?
C38 P4 C136 C120 108.9(10) . . . . ?
C38 C24 C32 C34 -2.1(15) . . . . ?
C40 S4 C136 P4 179.1(8) . . . . ?
C40 S4 C136 C120 1.7(10) . . . . ?
C40 C10 C120 P5 -179.5(10) . . . . ?
C40 C10 C120 C136 3.2(16) . . . . ?
C42 C18 C138 C59 0(2) . . . . ?
C46 P11 C70 C45 172.7(11) . . . . ?
C46 P11 C70 C129 -9.1(16) . . . . ?
C46 P11 C134 C19 -69.0(13) . . . . ?
C46 P11 C134 C25 109.4(10) . . . . ?
C46 C37 C151 C65 -2(4) . . . . ?
C46 C75A C153 C65A -11(7) . . . . ?
C46 C37A C1A C65A -6(7) . . . . ?
C48 S2 C21 P2 -178.0(8) . . . . ?
C48 S2 C21 C62 0.7(9) . . . . ?
C50 C16 C107 C84 -2.3(18) . . . . ?
C52 C56 C127 C17 -2(2) . . . . ?
C54 C76 C82 P1 -179.5(10) . . . . ?
C54 C76 C82 C85 0.9(18) . . . . ?
C54 C91 C55 C85 2(2) . . . . ?
C56 P7 C126 C87 143.6(11) . . . . ?
C56 P7 C126 C23 -35.9(14) . . . . ?
C56 P7 C83 C64 126.0(10) . . . . ?
C56 P7 C83 C92 -59.8(10) . . . . ?
C56 C52 C115 C101 -3(2) . . . . ?
C56 C127 C17 C101 0(3) . . . . ?
C58 C95 C143 C71 -4(3) . . . . ?
C60 C64 C83 P7 176.9(9) . . . . ?
C60 C64 C83 C92 2.8(17) . . . . ?
C62 P3 C1 C12 -89.8(10) . . . . ?
C62 P3 C1 C22 81.4(11) . . . . ?
C62 P3 C66 C27 27.8(12) . . . . ?
C62 P3 C66 C123 -160.0(11) . . . . ?
C64 C60 C113 C103 -3(2) . . . . ?
C66 P3 C1 C12 162.4(9) . . . . ?
C66 P3 C1 C22 -26.4(12) . . . . ?
C66 P3 C62 C74 49.0(12) . . . . ?
C66 P3 C62 C21 -136.2(9) . . . . ?
C66 C27 C69 C2 1(3) . . . . ?
C68 P4 C38 S3 -47.6(9) . . . . ?
C68 P4 C38 C24 134.1(10) . . . . ?
C68 P4 C136 S4 40.4(9) . . . . ?
C68 P4 C136 C120 -142.5(10) . . . . ?
C70 P11 C46 C37 62.3(15) . . . . ?
C70 P11 C46 C75 -125.8(14) . . . . ?
C70 P11 C46 C75A -20(3) . . . . ?
C70 P11 C46 C37A 148(2) . . . . ?
C70 P11 C134 C19 40.9(13) . . . . ?
C70 P11 C134 C25 -140.8(10) . . . . ?
C70 C129 C67 C11 1(3) . . . . ?
C72 C122 C148 C30 -4.4(19) . . . . ?
C72 C109 C29 C30 -1(2) . . . . ?
C74 C62 C21 S2 -2.1(13) . . . . ?
C74 C62 C21 P2 176.8(8) . . . . ?
C76 C54 C91 C55 -1(2) . . . . ?
C76 C82 C85 C55 0.1(18) . . . . ?
C78 C124 C57 C89 1(2) . . . . ?
C80 P5 C120 C10 -57.0(12) . . . . ?
C80 P5 C120 C136 120.2(10) . . . . ?
C80 P5 C122 C72 -132.0(10) . . . . ?
C80 P5 C122 C148 47.8(12) . . . . ?
C80 C110 C47 C117 -4(2) . . . . ?
C82 P1 C28 C100 -51.2(10) . . . . ?
C82 P1 C28 C104 130.5(9) . . . . ?
C82 P1 C106 C116 143.2(9) . . . . ?
C82 P1 C106 C99 -39.6(12) . . . . ?
C82 C85 C55 C91 -1(2) . . . . ?
C84 C90 C131 C50 -1.3(19) . . . . ?
C86 C94 C128 C152 -0.1(19) . . . . ?
C90 C84 C107 C16 0.9(19) . . . . ?
C92 C103 C113 C60 1(2) . . . . ?
C94 C86 C111 C51 -1(2) . . . . ?
C94 C128 C152 P10 -180.0(10) . . . . ?
C94 C128 C152 C51 3.4(19) . . . . ?
C96 C140 C41 C4 2.5(19) . . . . ?
C98 C44 C49 C150 4(3) . . . . ?
C100 C28 C104 C102 2.3(17) . . . . ?
C102 C36 C132 C100 -0.3(19) . . . . ?
C104 C28 C100 C132 -1.9(17) . . . . ?
C106 P1 C28 C100 -159.8(9) . . . . ?
C106 P1 C28 C104 21.9(10) . . . . ?
C106 P1 C82 C76 -108.0(10) . . . . ?
C106 P1 C82 C85 71.7(11) . . . . ?
C108 C68 C118 C112 4.6(19) . . . . ?
C108 C88 C97 C112 -2(2) . . . . ?
C110 C80 C13 C77 -2(2) . . . . ?
C110 C47 C117 C77 3(2) . . . . ?
C114 C4 C41 C140 -2.6(19) . . . . ?
C116 S1 C144 C99 -0.4(10) . . . . ?
C116 P2 C8 C20 136.5(10) . . . . ?
C116 P2 C8 C150 -55.0(12) . . . . ?
C116 P2 C21 S2 -66.7(9) . . . . ?
C116 P2 C21 C62 114.6(10) . . . . ?
C116 C106 C99 C144 0.1(15) . . . . ?
C118 C68 C108 C88 -3.5(19) . . . . ?
C118 C112 C97 C88 3(2) . . . . ?
C120 P5 C80 C110 158.5(10) . . . . ?
C120 P5 C80 C13 -25.6(12) . . . . ?
C120 P5 C122 C72 122.1(10) . . . . ?
C120 P5 C122 C148 -58.1(12) . . . . ?
C120 C10 C40 S4 -1.9(14) . . . . ?
C122 P5 C80 C110 51.2(11) . . . . ?
C122 P5 C80 C13 -132.9(11) . . . . ?
C122 P5 C120 C10 49.6(12) . . . . ?
C122 P5 C120 C136 -133.1(10) . . . . ?
C122 C72 C109 C29 0(2) . . . . ?
C124 C78 C63 C79 0(3) . . . . ?
C126 P7 C56 C52 77.6(12) . . . . ?
C126 P7 C56 C127 -102.8(11) . . . . ?
C126 P7 C83 C64 19.4(11) . . . . ?
C126 P7 C83 C92 -166.5(9) . . . . ?
C126 C23 C125 S5 1.4(16) . . . . ?
C128 C152 C51 C111 -5.5(19) . . . . ?
C130 C96 C140 C41 -2.4(19) . . . . ?
C132 C36 C102 C104 0.7(19) . . . . ?
C134 P11 C46 C37 166.9(14) . . . . ?
C134 P11 C46 C75 -21.2(15) . . . . ?
C134 P11 C46 C75A 85(3) . . . . ?
C134 P11 C46 C37A -107(2) . . . . ?
C134 P11 C70 C45 67.2(11) . . . . ?
C134 P11 C70 C129 -114.6(15) . . . . ?
C136 P4 C38 S3 61.2(8) . . . . ?
C136 P4 C38 C24 -117.1(11) . . . . ?
C136 P4 C68 C108 -147.1(10) . . . . ?
C136 P4 C68 C118 40.7(11) . . . . ?
C136 S4 C40 C10 0.1(10) . . . . ?
C138 C18 C42 C5 -1.4(19) . . . . ?
C140 C96 C130 C114 3(2) . . . . ?
C142 P9 C95 C58 -1.1(14) . . . . ?
C142 P9 C95 C143 179.3(12) . . . . ?
C142 P9 C15 C31 111.7(16) . . . . ?
C142 P9 C15 C73 -59.2(17) . . . . ?
C142 C105 C133 S6 -2.9(15) . . . . ?
C144 S1 C116 P2 -175.0(9) . . . . ?
C144 S1 C116 C106 0.4(10) . . . . ?
C146 S8 C25 P12 -178.6(10) . . . . ?
C146 S8 C25 C134 0.8(10) . . . . ?
C148 C30 C29 C109 -1(2) . . . . ?
C150 C8 C20 C98 3.5(19) . . . . ?
C152 P10 C4 C114 -122.2(11) . . . . ?
C152 P10 C4 C41 61.1(11) . . . . ?
C152 P10 C3 C43 50.8(13) . . . . ?
C152 P10 C3 C93 -127.7(10) . . . . ?
C152 C51 C111 C86 4(2) . . . . ?
C19 C134 C25 P12 178.6(9) . . . . ?
C19 C134 C25 S8 -0.8(14) . . . . ?
C79 P12 C93 S7 -38.1(11) . . . . ?
C79 P12 C93 C3 143.4(11) . . . . ?
C79 P12 C25 S8 52.4(11) . . . . ?
C79 P12 C25 C134 -126.9(10) . . . . ?
C79 C89 C57 C124 -1(2) . . . . ?
C5 C39 C59 C138 -2(2) . . . . ?
C81 C11 C67 C129 -1(3) . . . . ?
C41 C4 C114 C130 2.6(18) . . . . ?
C83 P7 C56 C52 -28.3(12) . . . . ?
C83 P7 C56 C127 151.4(11) . . . . ?
C83 P7 C126 C87 -109.5(11) . . . . ?
C83 P7 C126 C23 70.9(14) . . . . ?
C83 C92 C103 C113 1.9(18) . . . . ?
C21 S2 C48 C74 0.8(10) . . . . ?
C21 P2 C8 C20 26.5(12) . . . . ?
C21 P2 C8 C150 -165.0(10) . . . . ?
C21 P2 C116 S1 64.1(9) . . . . ?
C21 P2 C116 C106 -110.8(10) . . . . ?
C21 C62 C74 C48 2.8(16) . . . . ?
C87 P8 C53 S6 -67.7(11) . . . . ?
C87 P8 C53 C142 111.7(11) . . . . ?
C87 P8 C119 C139 -36.1(14) . . . . ?
C87 P8 C119 C141 151.5(11) . . . . ?
C87 S5 C125 C23 -1.7(12) . . . . ?
C87 C126 C23 C125 -0.2(19) . . . . ?
C11 C81 C45 C70 -2(2) . . . . ?
C89 C79 C63 C78 0(3) . . . . ?
C45 C70 C129 C67 -1(3) . . . . ?
C45 C81 C11 C67 2(2) . . . . ?
C91 C54 C76 C82 0(2) . . . . ?
C23 C126 C87 P8 177.5(10) . . . . ?
C23 C126 C87 S5 -1.0(16) . . . . ?
C93 P12 C79 C89 -129.5(11) . . . . ?
C93 P12 C79 C63 59.3(17) . . . . ?
C93 P12 C25 S8 -60.8(10) . . . . ?
C93 P12 C25 C134 119.9(10) . . . . ?
C93 S7 C135 C43 1.0(12) . . . . ?
C95 P9 C142 C105 48.5(12) . . . . ?
C95 P9 C142 C53 -136.7(10) . . . . ?
C95 P9 C15 C31 0.1(17) . . . . ?
C95 P9 C15 C73 -170.8(16) . . . . ?
C95 C58 C137 C7 4(2) . . . . ?
C3 P10 C4 C114 -17.5(12) . . . . ?
C3 P10 C4 C41 165.7(10) . . . . ?
C3 P10 C152 C128 111.5(11) . . . . ?
C3 P10 C152 C51 -72.0(12) . . . . ?
C3 C43 C135 S7 -1.1(16) . . . . ?
C97 C88 C108 C68 2(2) . . . . ?
C97 C112 C118 C68 -4(2) . . . . ?
C49 C44 C98 C20 -1(2) . . . . ?
C99 C106 C116 S1 -0.4(13) . . . . ?
C99 C106 C116 P2 175.3(8) . . . . ?
C25 P12 C79 C89 119.1(12) . . . . ?
C25 P12 C79 C63 -52.1(16) . . . . ?
C25 P12 C93 S7 72.0(10) . . . . ?
C25 P12 C93 C3 -106.5(12) . . . . ?
C25 S8 C146 C19 -0.5(11) . . . . ?
C25 C134 C19 C146 0.5(17) . . . . ?
C103 C92 C83 P7 -178.4(9) . . . . ?
C103 C92 C83 C64 -3.9(16) . . . . ?
C13 C80 C110 C47 3(2) . . . . ?
C13 C77 C117 C47 -2(2) . . . . ?
C105 C142 C53 P8 177.9(9) . . . . ?
C105 C142 C53 S6 -2.7(15) . . . . ?
C53 P8 C87 S5 63.2(11) . . . . ?
C53 P8 C87 C126 -115.0(12) . . . . ?
C53 P8 C119 C139 -143.7(13) . . . . ?
C53 P8 C119 C141 43.9(13) . . . . ?
C53 S6 C133 C105 1.4(12) . . . . ?
C53 C142 C105 C133 3.5(16) . . . . ?
C107 C16 C50 C131 2.0(18) . . . . ?
C107 C84 C90 C131 1(2) . . . . ?
C27 C66 C123 C61 -4(2) . . . . ?
C109 C72 C122 P5 -177.5(10) . . . . ?
C109 C72 C122 C148 2.7(19) . . . . ?
C111 C86 C94 C128 -1.0(19) . . . . ?
C7 C71 C143 C95 3(3) . . . . ?
C113 C60 C64 C83 0.5(19) . . . . ?
C115 C52 C56 P7 -176.3(11) . . . . ?
C115 C52 C56 C127 4(2) . . . . ?
C115 C101 C17 C127 2(3) . . . . ?
C29 C30 C148 C122 3(2) . . . . ?
C117 C77 C13 C80 2(2) . . . . ?
C59 C39 C5 C42 1(2) . . . . ?
C119 P8 C87 S5 -44.3(11) . . . . ?
C119 P8 C87 C126 137.5(12) . . . . ?
C119 P8 C53 S6 41.4(11) . . . . ?
C119 P8 C53 C142 -139.2(11) . . . . ?
C119 C139 C35 C145 -3(3) . . . . ?
C119 C141 C9 C145 -1(3) . . . . ?
C15 P9 C142 C105 -58.1(12) . . . . ?
C15 P9 C142 C53 116.7(11) . . . . ?
C15 P9 C95 C58 106.2(13) . . . . ?
C15 P9 C95 C143 -73.5(13) . . . . ?
C15 C31 C33 C121 0(3) . . . . ?
C15 C73 C149 C121 3(4) . . . . ?
C61 C2 C69 C27 -3(3) . . . . ?
C123 C66 C27 C69 2(2) . . . . ?
C123 C61 C2 C69 1(3) . . . . ?
C31 C15 C73 C149 5(4) . . . . ?
C125 S5 C87 P8 -176.9(10) . . . . ?
C125 S5 C87 C126 1.5(11) . . . . ?
C63 C78 C124 C57 0(3) . . . . ?
C63 C79 C89 C57 1(2) . . . . ?
C2 C61 C123 C66 2(3) . . . . ?
C129 C70 C45 C81 1(2) . . . . ?
C65 C147 C75 C46 0(4) . . . . ?
C33 C121 C149 C73 -9(4) . . . . ?
C133 S6 C53 P8 -180(100) . . . . ?
C133 S6 C53 C142 0.6(11) . . . . ?
C135 S7 C93 P12 -179.4(10) . . . . ?
C135 S7 C93 C3 -0.7(11) . . . . ?
C135 C43 C3 P10 -178.0(11) . . . . ?
C135 C43 C3 C93 0.6(17) . . . . ?
C17 C101 C115 C52 0(3) . . . . ?
C137 C58 C95 P9 -179.2(11) . . . . ?
C137 C58 C95 C143 0(2) . . . . ?
C137 C7 C71 C143 1(3) . . . . ?
C139 C119 C141 C9 3(2) . . . . ?
C139 C35 C145 C9 4(3) . . . . ?
C141 C119 C139 C35 0(2) . . . . ?
C141 C9 C145 C35 -2(3) . . . . ?
C71 C7 C137 C58 -5(2) . . . . ?
C73 C15 C31 C33 -7(3) . . . . ?
C147 C65 C151 C37 -4(5) . . . . ?
C37 C46 C75 C147 -8(3) . . . . ?
C149 C121 C33 C31 7(3) . . . . ?
C75 C46 C37 C151 9(3) . . . . ?
C151 C65 C147 C75 5(4) . . . . ?
C75A C46 C37A C1A -11(5) . . . . ?
C75A C153 C65A C1A -12(9) . . . . ?
C153 C65A C1A C37A 19(10) . . . . ?
C37A C46 C75A C153 19(6) . . . . ?

_smtbx_masks_special_details     ?
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 -0.022 0.288 0.559 15.4 0.0 '1 ?'
2 0.022 0.712 0.059 15.4 0.8 '1 ?'
3 0.125 0.154 0.505 457.8 84.1 '3.8 MeCN'
4 0.034 0.214 0.924 10.8 0.0 '1 ?'
5 0.375 0.654 0.005 457.8 83.7 '3.8 MeCN'
6 0.466 0.714 0.424 10.8 0.6 '1 ?'
7 0.478 0.212 0.559 15.4 0.6 '1 ?'
8 0.522 0.788 0.059 15.4 0.6 '1 ?'
9 0.625 0.346 0.505 457.8 84.8 '3.8 MeCN'
10 0.534 0.286 0.924 10.8 0.0 '1 ?'
11 0.875 -0.154 0.005 457.8 84.4 '3.8 MeCN'
12 0.966 0.786 0.424 10.8 0.6 '1 ?'

_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 1.935
_oxdiff_exptl_absorpt_empirical_full_min 0.553
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.596(6)
2 0.404(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyl-tms-cl
_database_code_depnum_ccdc_archive 'CCDC 2285433'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H45 Cl Cu P3 S2 Si2'
_chemical_formula_sum            'C44 H45 Cl Cu P3 S2 Si2'
_chemical_formula_weight         886.00
_chemical_melting_point          ?
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.57960(10)
_cell_length_b                   13.03230(10)
_cell_length_c                   14.72120(10)
_cell_angle_alpha                96.7840(10)
_cell_angle_beta                 100.7260(10)
_cell_angle_gamma                106.4860(10)
_cell_volume                     2236.02(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20208
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2880
_cell_measurement_theta_min      3.1000
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.693
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 168.00   0.50    0.13    --  106.49  45.00  30.00  148
  2  ω    112.00 176.00   0.50    0.13    --  106.49  30.00  90.00  128
  3  ω    125.00 176.00   0.50    0.13    --  106.49  45.00 -30.00  102
  4  ω    102.00 177.00   0.50    0.13    --  106.49  15.00-180.00  150
  5  ω    105.00 149.00   0.50    0.13    --  106.49 105.00 -84.00   88
  6  ω    -41.00 -16.00   0.50    0.13    --  -86.25  45.00  30.00   50
  7  ω    -40.00 -15.00   0.50    0.13    --  -86.25  45.00 -60.00   50
  8  ω    -50.00 -25.00   0.50    0.13    --  -86.25  45.00-120.00   50
  9  ω    -42.00   0.00   0.50    0.05    --  -47.82  37.00 -90.00   84
 10  ω    -16.00  27.00   0.50    0.05    --  -47.82  19.00   0.00   86
 11  ω    -42.00 -15.00   0.50    0.05    --  -47.82  37.00-180.00   54
 12  ω    -71.00 -46.00   0.50    0.13    --  -86.25 105.00 -84.00   50
 13  ω    -86.00 -14.00   0.50    0.13    --  -86.25 125.00 -60.00  144
 14  ω    -79.00  -2.00   0.50    0.05    --  -47.82 105.00 -84.00  154
 15  ω    -87.00 -35.00   0.50    0.05    --  -47.82 -57.00 120.00  104
 16  ω   -118.00 -91.00   0.50    0.05    --  -47.82 -57.00 120.00   54
 17  ω   -159.00 -72.00   0.50    0.13    --  -86.25 -61.00 -60.00  174
 18  ω   -155.00 -76.00   0.50    0.13    --  -86.25 -45.00-120.00  158
 19  ω   -118.00 -33.00   0.50    0.05    --  -47.82 -57.00-150.00  170
 20  ω     39.00  68.00   0.50    0.13    --  106.49 -61.00-180.00   58
 21  ω     36.00  62.00   0.50    0.13    --  106.49 -61.00-120.00   52
 22  ω     36.00  66.00   0.50    0.13    --  106.49 -61.00 -90.00   60
 23  ω     37.00  62.00   0.50    0.13    --  106.49 -61.00 -60.00   50
 24  ω     34.00  59.00   0.50    0.13    --  106.49 -61.00  30.00   50
 25  ω     45.00  70.00   0.50    0.13    --  106.49 -61.00  60.00   50
 26  ω     34.00  86.00   0.50    0.13    --  106.49 -77.00  60.00  104
 27  ω     40.00  71.00   0.50    0.13    --  106.49 -61.00  90.00   62
 28  ω     55.00 105.00   0.50    0.13    --  106.49-105.00 175.00  100
 29  ω     36.00  67.00   0.50    0.13    --  106.49-125.00 120.00   62
 30  ω     45.00  79.00   0.50    0.13    --  106.49-125.00  90.00   68
 31  ω     60.00 111.00   0.50    0.13    --  106.49-125.00  60.00  102
 32  ω     86.00 111.00   0.50    0.13    --  106.49-125.00  90.00   50
 33  ω     76.00 105.00   0.50    0.13    --  106.49 -94.00  90.00   58
 34  ω     41.00  86.00   0.50    0.13    --  106.49 -94.00   0.00   90
 35  ω     35.00  61.00   0.50    0.13    --  106.49-125.00 -60.00   52
 36  ω     47.00  73.00   0.50    0.13    --  106.49-103.00 -85.96   52
 37  ω     37.00  72.00   0.50    0.13    --  106.49 -94.00-180.00   70
 38  ω     77.00 104.00   0.50    0.13    --  106.49 -94.00-180.00   54
 39  ω     65.00 101.00   0.50    0.13    --  106.49-125.00-180.00   72
 40  ω     82.00 107.00   0.50    0.13    --  106.49-103.00 -85.96   50
 41  ω     80.00 105.00   0.50    0.13    --  106.49-125.00 -60.00   50
 42  ω     42.00 109.00   0.50    0.13    --  106.49-125.00 -30.00  134
 43  ω     35.00  95.00   0.50    0.13    --  106.49-125.00 -90.00  120
 44  ω     67.00  95.00   0.50    0.13    --  106.49 -94.00 -30.00   56
 45  ω     48.00  74.00   0.50    0.13    --  106.49-125.00 150.00   52
 46  ω     80.00 110.00   0.50    0.13    --  106.49-125.00 150.00   60
 47  ω     33.00  59.00   0.50    0.05    --   47.82-105.00 175.00   52
 48  ω   -127.00 -84.00   0.50    0.13    --  -86.25-105.00 175.00   86
 49  ω   -113.00 -85.00   0.50    0.13    --  -86.25 -94.00  60.00   56
 50  ω   -158.00-126.00   0.50    0.13    --  -86.25 -94.00  60.00   64
 51  ω   -118.00 -79.00   0.50    0.05    --  -47.82-125.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1083799000
_diffrn_orient_matrix_UB_12      -0.0087767000
_diffrn_orient_matrix_UB_13      -0.0733983000
_diffrn_orient_matrix_UB_21      0.0707377000
_diffrn_orient_matrix_UB_22      0.0213734000
_diffrn_orient_matrix_UB_23      -0.0746660000
_diffrn_orient_matrix_UB_31      -0.0218610000
_diffrn_orient_matrix_UB_32      -0.1232126000
_diffrn_orient_matrix_UB_33      -0.0277177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8199
_reflns_number_total             9036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.069
_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)+(0.0356P)²+0.9877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C12(H12), C18(H18), C40(H40), C6(H6), C28(H28), C24(H24), C2(H2),
 C8(H8), C30(H30), C11(H11), C10(H10), C14(H14), C20(H20), C29(H29), C16(H16),
 C17(H17), C9(H9), C5(H5), C26(H26), C23(H23), C15(H15), C3(H3), C4(H4),
 C22(H22), C21(H21), C27(H27)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C37(H37A,H37B,H37C), C43(H43A,H43B,
 H43C), C42(H42A,H42B,H42C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.69897(2) 0.07941(2) 0.26715(2) 0.01419(7) Uani 1 1 d . . . . .
S1 S 0.80331(3) 0.37340(3) 0.54235(3) 0.01550(9) Uani 1 1 d . . . . .
S2 S 0.90155(3) 0.46601(3) 0.31475(3) 0.01653(9) Uani 1 1 d . . . . .
Cl1 Cl 0.69745(4) -0.08863(3) 0.29028(3) 0.02191(10) Uani 1 1 d . . . . .
P3 P 0.83421(3) 0.22973(3) 0.36577(3) 0.01260(9) Uani 1 1 d . . . . .
P2 P 0.77581(3) 0.14561(3) 0.14630(3) 0.01332(9) Uani 1 1 d . . . . .
P1 P 0.56163(3) 0.14860(3) 0.30645(3) 0.01319(9) Uani 1 1 d . . . . .
Si1 Si 0.90254(5) 0.62030(4) 0.16723(3) 0.02228(11) Uani 1 1 d . . . . .
Si2 Si 0.64309(4) 0.45081(4) 0.65858(3) 0.02088(11) Uani 1 1 d . . . . .
C39 C 0.63592(14) 0.25322(13) 0.41056(11) 0.0142(3) Uani 1 1 d . . . . .
C25 C 0.97044(14) 0.24490(13) 0.44268(11) 0.0148(3) Uani 1 1 d . . . . .
C31 C 0.85871(13) 0.32651(13) 0.28750(12) 0.0142(3) Uani 1 1 d . . . . .
C7 C 0.43727(14) 0.07012(13) 0.34327(11) 0.0160(3) Uani 1 1 d . . . . .
C33 C 0.84298(14) 0.38014(13) 0.14138(12) 0.0170(3) Uani 1 1 d . . . . .
H33 H 0.826898 0.370312 0.074700 0.020 Uiso 1 1 calc R U . . .
C13 C 0.70978(14) 0.14118(13) 0.02391(12) 0.0160(3) Uani 1 1 d . . . . .
C32 C 0.82939(13) 0.29159(13) 0.19138(11) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.44453(15) -0.02337(14) 0.37836(12) 0.0190(3) Uani 1 1 d . . . . .
H12 H 0.511800 -0.043638 0.381802 0.023 Uiso 1 1 calc R U . . .
C41 C 0.66847(15) 0.37389(14) 0.55228(12) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.50376(14) 0.22131(14) 0.22124(12) 0.0166(3) Uani 1 1 d . . . . .
C38 C 0.75324(14) 0.28305(13) 0.43762(11) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.88145(15) 0.48101(14) 0.19841(12) 0.0185(3) Uani 1 1 d . . . . .
C18 C 0.76908(15) 0.15256(14) -0.04757(12) 0.0192(3) Uani 1 1 d . . . . .
H18 H 0.847470 0.157738 -0.034849 0.023 Uiso 1 1 calc R U . . .
C40 C 0.58880(15) 0.30585(13) 0.47581(12) 0.0175(3) Uani 1 1 d . . . . .
H40 H 0.509394 0.294963 0.467315 0.021 Uiso 1 1 calc R U . . .
C6 C 0.41089(15) 0.16211(15) 0.14700(13) 0.0209(4) Uani 1 1 d . . . . .
H6 H 0.374177 0.087176 0.145494 0.025 Uiso 1 1 calc R U . . .
C28 C 1.17433(16) 0.24892(15) 0.55961(13) 0.0234(4) Uani 1 1 d . . . . .
H28 H 1.243713 0.250172 0.599245 0.028 Uiso 1 1 calc R U . . .
C24 C 0.90081(16) 0.00319(15) 0.13439(13) 0.0220(4) Uani 1 1 d . . . . .
H24 H 0.831514 -0.050500 0.134276 0.026 Uiso 1 1 calc R U . . .
C2 C 0.55808(16) 0.33051(15) 0.22153(13) 0.0220(4) Uani 1 1 d . . . . .
H2 H 0.621553 0.371161 0.271106 0.026 Uiso 1 1 calc R U . . .
C8 C 0.33893(15) 0.09982(15) 0.33966(13) 0.0221(4) Uani 1 1 d . . . . .
H8 H 0.334089 0.163773 0.316519 0.027 Uiso 1 1 calc R U . . .
C19 C 0.90591(14) 0.11215(13) 0.14062(11) 0.0161(3) Uani 1 1 d . . . . .
C30 C 1.05990(15) 0.34109(14) 0.47376(13) 0.0222(4) Uani 1 1 d . . . . .
H30 H 1.051489 0.406396 0.455481 0.027 Uiso 1 1 calc R U . . .
C11 C 0.35284(17) -0.08673(16) 0.40826(13) 0.0269(4) Uani 1 1 d . . . . .
H11 H 0.357305 -0.150697 0.431533 0.032 Uiso 1 1 calc R U . . .
C10 C 0.25527(17) -0.05668(17) 0.40414(14) 0.0290(4) Uani 1 1 d . . . . .
H10 H 0.193144 -0.099964 0.424942 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59465(16) 0.13112(17) 0.00349(13) 0.0273(4) Uani 1 1 d . . . . .
H14 H 0.553037 0.120197 0.051061 0.033 Uiso 1 1 calc R U . . .
C20 C 1.00929(16) 0.19016(15) 0.14349(14) 0.0247(4) Uani 1 1 d . . . . .
H20 H 1.013816 0.264716 0.148666 0.030 Uiso 1 1 calc R U . . .
C29 C 1.16163(15) 0.34326(15) 0.53127(13) 0.0227(4) Uani 1 1 d . . . . .
H29 H 1.222687 0.409579 0.551247 0.027 Uiso 1 1 calc R U . . .
C16 C 0.59914(17) 0.14968(15) -0.15610(13) 0.0258(4) Uani 1 1 d . . . . .
H16 H 0.561812 0.153947 -0.217220 0.031 Uiso 1 1 calc R U . . .
C17 C 0.71321(17) 0.15629(15) -0.13726(13) 0.0247(4) Uani 1 1 d . . . . .
H17 H 0.753428 0.163406 -0.185957 0.030 Uiso 1 1 calc R U . . .
C9 C 0.24758(16) 0.03638(17) 0.36977(14) 0.0286(4) Uani 1 1 d . . . . .
H9 H 0.180345 0.056618 0.366838 0.034 Uiso 1 1 calc R U . . .
C5 C 0.37264(17) 0.21278(18) 0.07589(14) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.309126 0.172642 0.026165 0.034 Uiso 1 1 calc R U . . .
C26 C 0.98429(16) 0.15020(15) 0.47064(16) 0.0288(4) Uani 1 1 d . . . . .
H26 H 0.924312 0.083281 0.449155 0.035 Uiso 1 1 calc R U . . .
C23 C 0.99688(18) -0.02670(16) 0.12837(15) 0.0285(4) Uani 1 1 d . . . . .
H23 H 0.992462 -0.101282 0.122161 0.034 Uiso 1 1 calc R U . . .
C36 C 1.01759(18) 0.71956(15) 0.26124(14) 0.0273(4) Uani 1 1 d . . . . .
H36A H 0.998135 0.713612 0.322263 0.041 Uiso 1 1 calc R U . . .
H36B H 1.025851 0.793447 0.249145 0.041 Uiso 1 1 calc R U . . .
H36C H 1.089462 0.703961 0.261897 0.041 Uiso 1 1 calc R U . . .
C15 C 0.53966(18) 0.13690(19) -0.08603(14) 0.0323(5) Uani 1 1 d . . . . .
H15 H 0.461366 0.132067 -0.098969 0.039 Uiso 1 1 calc R U . . .
C3 C 0.51940(19) 0.38011(17) 0.14922(15) 0.0306(4) Uani 1 1 d . . . . .
H3 H 0.556925 0.454537 0.149413 0.037 Uiso 1 1 calc R U . . .
C4 C 0.42652(19) 0.32161(19) 0.07695(15) 0.0329(5) Uani 1 1 d . . . . .
H4 H 0.399825 0.356109 0.028190 0.040 Uiso 1 1 calc R U . . .
C22 C 1.09905(17) 0.05093(17) 0.13131(15) 0.0298(4) Uani 1 1 d . . . . .
H22 H 1.164841 0.029886 0.128164 0.036 Uiso 1 1 calc R U . . .
C21 C 1.10532(17) 0.15983(17) 0.13887(16) 0.0325(5) Uani 1 1 d . . . . .
H21 H 1.175429 0.213428 0.140875 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6693(2) 0.59629(17) 0.64933(17) 0.0369(5) Uani 1 1 d . . . . .
H44A H 0.622116 0.601819 0.590259 0.055 Uiso 1 1 calc R U . . .
H44B H 0.749879 0.630001 0.650444 0.055 Uiso 1 1 calc R U . . .
H44C H 0.649694 0.633862 0.702384 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7672(2) 0.65330(18) 0.16169(19) 0.0421(6) Uani 1 1 d . . . . .
H37A H 0.707505 0.602430 0.110486 0.063 Uiso 1 1 calc R U . . .
H37B H 0.778495 0.727801 0.150255 0.063 Uiso 1 1 calc R U . . .
H37C H 0.744325 0.647057 0.221424 0.063 Uiso 1 1 calc R U . . .
C27 C 1.08505(18) 0.15305(16) 0.52961(18) 0.0359(5) Uani 1 1 d . . . . .
H27 H 1.092820 0.088342 0.549643 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7432(2) 0.4411(2) 0.76526(15) 0.0423(6) Uani 1 1 d . . . . .
H43A H 0.821714 0.469590 0.758524 0.063 Uiso 1 1 calc R U . . .
H43B H 0.727049 0.364853 0.772646 0.063 Uiso 1 1 calc R U . . .
H43C H 0.733469 0.483850 0.820742 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4921(2) 0.3857(2) 0.66147(19) 0.0456(6) Uani 1 1 d . . . . .
H42A H 0.476052 0.420307 0.717920 0.068 Uiso 1 1 calc R U . . .
H42B H 0.478724 0.308063 0.662584 0.068 Uiso 1 1 calc R U . . .
H42C H 0.441925 0.394368 0.605442 0.068 Uiso 1 1 calc R U . . .
C35 C 0.9405(3) 0.61708(19) 0.05067(16) 0.0488(7) Uani 1 1 d . . . . .
H35A H 1.016135 0.608223 0.056632 0.073 Uiso 1 1 calc R U . . .
H35B H 0.941107 0.685354 0.028782 0.073 Uiso 1 1 calc R U . . .
H35C H 0.884149 0.555953 0.005312 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2510(4) . ?
Cu1 P3 2.3144(4) . ?
Cu1 P2 2.3181(5) . ?
Cu1 P1 2.2947(5) . ?
S1 C41 1.7312(18) . ?
S1 C38 1.7172(17) . ?
S2 C31 1.7169(16) . ?
S2 C34 1.7267(18) . ?
P3 C25 1.8140(17) . ?
P3 C31 1.8079(16) . ?
P3 C38 1.8078(17) . ?
P2 C13 1.8251(17) . ?
P2 C32 1.8225(16) . ?
P2 C19 1.8229(17) . ?
P1 C39 1.8251(17) . ?
P1 C7 1.8236(17) . ?
P1 C1 1.8260(17) . ?
Si1 C34 1.8828(17) . ?
Si1 C36 1.858(2) . ?
Si1 C37 1.861(2) . ?
Si1 C35 1.864(2) . ?
Si2 C41 1.8849(18) . ?
Si2 C44 1.856(2) . ?
Si2 C43 1.862(2) . ?
Si2 C42 1.858(2) . ?
C39 C38 1.381(2) . ?
C39 C40 1.425(2) . ?
C25 C30 1.385(2) . ?
C25 C26 1.392(2) . ?
C31 C32 1.380(2) . ?
C7 C12 1.398(2) . ?
C7 C8 1.391(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.428(2) . ?
C33 C34 1.376(2) . ?
C13 C18 1.397(2) . ?
C13 C14 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(3) . ?
C41 C40 1.378(2) . ?
C1 C6 1.403(2) . ?
C1 C2 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(3) . ?
C40 H40 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C28 C27 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C19 1.394(2) . ?
C24 C23 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C19 C20 1.395(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C29 H29 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C16 C15 1.382(3) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
Cl1 Cu1 P3 119.513(18) . . ?
Cl1 Cu1 P2 118.261(18) . . ?
Cl1 Cu1 P1 120.076(18) . . ?
P3 Cu1 P2 86.112(16) . . ?
P1 Cu1 P3 87.978(16) . . ?
P1 Cu1 P2 115.515(17) . . ?
C38 S1 C41 93.44(8) . . ?
C31 S2 C34 93.52(8) . . ?
C25 P3 Cu1 131.48(5) . . ?
C31 P3 Cu1 102.06(5) . . ?
C31 P3 C25 107.69(7) . . ?
C38 P3 Cu1 103.42(5) . . ?
C38 P3 C25 106.51(8) . . ?
C38 P3 C31 102.27(7) . . ?
C13 P2 Cu1 131.31(6) . . ?
C32 P2 Cu1 101.76(5) . . ?
C32 P2 C13 101.59(7) . . ?
C32 P2 C19 102.53(7) . . ?
C19 P2 Cu1 111.48(6) . . ?
C19 P2 C13 104.22(8) . . ?
C39 P1 Cu1 104.76(5) . . ?
C39 P1 C1 104.32(8) . . ?
C7 P1 Cu1 124.13(6) . . ?
C7 P1 C39 102.13(7) . . ?
C7 P1 C1 103.99(8) . . ?
C1 P1 Cu1 115.16(6) . . ?
C36 Si1 C34 108.03(8) . . ?
C36 Si1 C37 109.78(10) . . ?
C36 Si1 C35 111.83(11) . . ?
C37 Si1 C34 108.48(9) . . ?
C37 Si1 C35 110.58(13) . . ?
C35 Si1 C34 108.03(10) . . ?
C44 Si2 C41 110.44(9) . . ?
C44 Si2 C43 108.94(12) . . ?
C44 Si2 C42 110.60(12) . . ?
C43 Si2 C41 108.66(9) . . ?
C42 Si2 C41 106.47(9) . . ?
C42 Si2 C43 111.69(13) . . ?
C38 C39 P1 118.97(13) . . ?
C38 C39 C40 112.20(15) . . ?
C40 C39 P1 128.63(13) . . ?
C30 C25 P3 125.53(13) . . ?
C30 C25 C26 118.68(16) . . ?
C26 C25 P3 115.78(13) . . ?
S2 C31 P3 128.33(10) . . ?
C32 C31 S2 110.75(12) . . ?
C32 C31 P3 120.49(12) . . ?
C12 C7 P1 116.83(13) . . ?
C8 C7 P1 123.53(13) . . ?
C8 C7 C12 119.62(16) . . ?
C32 C33 H33 123.0 . . ?
C34 C33 H33 123.0 . . ?
C34 C33 C32 113.99(15) . . ?
C18 C13 P2 124.02(13) . . ?
C14 C13 P2 116.64(13) . . ?
C14 C13 C18 119.26(16) . . ?
C31 C32 P2 118.26(12) . . ?
C31 C32 C33 112.19(15) . . ?
C33 C32 P2 129.50(13) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.81(17) . . ?
C11 C12 H12 120.1 . . ?
S1 C41 Si2 122.31(10) . . ?
C40 C41 S1 109.42(13) . . ?
C40 C41 Si2 128.14(13) . . ?
C6 C1 P1 118.75(13) . . ?
C2 C1 P1 121.45(13) . . ?
C2 C1 C6 119.30(16) . . ?
S1 C38 P3 128.16(10) . . ?
C39 C38 S1 110.81(12) . . ?
C39 C38 P3 121.02(13) . . ?
S2 C34 Si1 120.10(10) . . ?
C33 C34 S2 109.56(12) . . ?
C33 C34 Si1 130.19(13) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.87(17) . . ?
C17 C18 H18 120.1 . . ?
C39 C40 H40 122.9 . . ?
C41 C40 C39 114.13(15) . . ?
C41 C40 H40 122.9 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.09(18) . . ?
C5 C6 H6 120.0 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.26(17) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 119.95(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 H2 120.0 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.38(17) . . ?
C9 C8 H8 119.8 . . ?
C24 C19 P2 117.71(13) . . ?
C24 C19 C20 119.16(16) . . ?
C20 C19 P2 123.13(13) . . ?
C25 C30 H30 119.6 . . ?
C25 C30 C29 120.84(16) . . ?
C29 C30 H30 119.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.13(18) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.42(17) . . ?
C9 C10 H10 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.57(18) . . ?
C15 C14 H14 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.53(17) . . ?
C21 C20 H20 119.7 . . ?
C28 C29 C30 120.14(17) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.02(17) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.36(18) . . ?
C16 C17 H17 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.64(19) . . ?
C10 C9 H9 120.2 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.32(18) . . ?
C4 C5 H5 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.34(17) . . ?
C27 C26 H26 119.8 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.61(18) . . ?
C22 C23 H23 119.7 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.87(19) . . ?
C16 C15 H15 120.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.38(19) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.90(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.82(18) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 C22 119.91(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C27 C26 120.71(17) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
Cu1 P3 C25 C30 157.01(13) . . . . ?
Cu1 P3 C25 C26 -22.09(18) . . . . ?
Cu1 P3 C31 S2 152.00(10) . . . . ?
Cu1 P3 C31 C32 -19.69(14) . . . . ?
Cu1 P3 C38 S1 163.25(9) . . . . ?
Cu1 P3 C38 C39 -17.47(14) . . . . ?
Cu1 P2 C13 C18 -158.52(11) . . . . ?
Cu1 P2 C13 C14 24.73(17) . . . . ?
Cu1 P2 C32 C31 26.27(13) . . . . ?
Cu1 P2 C32 C33 -151.14(15) . . . . ?
Cu1 P2 C19 C24 54.06(15) . . . . ?
Cu1 P2 C19 C20 -125.05(15) . . . . ?
Cu1 P1 C39 C38 9.16(14) . . . . ?
Cu1 P1 C39 C40 -165.28(14) . . . . ?
Cu1 P1 C7 C12 21.41(16) . . . . ?
Cu1 P1 C7 C8 -159.86(12) . . . . ?
Cu1 P1 C1 C6 87.68(14) . . . . ?
Cu1 P1 C1 C2 -84.17(15) . . . . ?
S1 C41 C40 C39 0.58(19) . . . . ?
S2 C31 C32 P2 -177.62(8) . . . . ?
S2 C31 C32 C33 0.23(18) . . . . ?
P3 C25 C30 C29 -178.77(15) . . . . ?
P3 C25 C26 C27 -179.79(19) . . . . ?
P3 C31 C32 P2 -4.59(19) . . . . ?
P3 C31 C32 C33 173.26(12) . . . . ?
P2 C13 C18 C17 -175.14(13) . . . . ?
P2 C13 C14 C15 174.19(16) . . . . ?
P2 C19 C20 C21 -179.98(16) . . . . ?
P1 C39 C38 S1 -174.73(8) . . . . ?
P1 C39 C38 P3 5.87(19) . . . . ?
P1 C39 C40 C41 173.98(13) . . . . ?
P1 C7 C12 C11 179.62(13) . . . . ?
P1 C7 C8 C9 -179.42(14) . . . . ?
P1 C1 C6 C5 -173.27(14) . . . . ?
P1 C1 C2 C3 172.47(15) . . . . ?
Si2 C41 C40 C39 -175.23(12) . . . . ?
C39 P1 C7 C12 -96.00(14) . . . . ?
C39 P1 C7 C8 82.73(16) . . . . ?
C39 P1 C1 C6 -158.10(14) . . . . ?
C39 P1 C1 C2 30.05(16) . . . . ?
C25 P3 C31 S2 -66.83(13) . . . . ?
C25 P3 C31 C32 121.49(14) . . . . ?
C25 P3 C38 S1 21.90(13) . . . . ?
C25 P3 C38 C39 -158.82(13) . . . . ?
C25 C30 C29 C28 -1.0(3) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C31 S2 C34 Si1 175.76(11) . . . . ?
C31 S2 C34 C33 -0.13(14) . . . . ?
C31 P3 C25 C30 31.93(18) . . . . ?
C31 P3 C25 C26 -147.17(15) . . . . ?
C31 P3 C38 S1 -90.98(12) . . . . ?
C31 P3 C38 C39 88.30(14) . . . . ?
C7 P1 C39 C38 139.71(13) . . . . ?
C7 P1 C39 C40 -34.73(16) . . . . ?
C7 P1 C1 C6 -51.41(15) . . . . ?
C7 P1 C1 C2 136.74(15) . . . . ?
C7 C12 C11 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C13 P2 C32 C31 163.24(13) . . . . ?
C13 P2 C32 C33 -14.17(17) . . . . ?
C13 P2 C19 C24 -92.18(15) . . . . ?
C13 P2 C19 C20 88.71(16) . . . . ?
C13 C18 C17 C16 0.5(3) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C32 P2 C13 C18 84.27(15) . . . . ?
C32 P2 C13 C14 -92.48(15) . . . . ?
C32 P2 C19 C24 162.24(14) . . . . ?
C32 P2 C19 C20 -16.88(17) . . . . ?
C32 C33 C34 S2 0.29(19) . . . . ?
C32 C33 C34 Si1 -175.06(13) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C11 C10 C9 0.3(3) . . . . ?
C41 S1 C38 P3 179.12(12) . . . . ?
C41 S1 C38 C39 -0.22(13) . . . . ?
C1 P1 C39 C38 -112.23(13) . . . . ?
C1 P1 C39 C40 73.33(16) . . . . ?
C1 P1 C7 C12 155.68(13) . . . . ?
C1 P1 C7 C8 -25.59(17) . . . . ?
C1 C6 C5 C4 0.8(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C38 S1 C41 Si2 175.89(11) . . . . ?
C38 S1 C41 C40 -0.21(13) . . . . ?
C38 P3 C25 C30 -77.17(17) . . . . ?
C38 P3 C25 C26 103.73(15) . . . . ?
C38 P3 C31 S2 45.17(13) . . . . ?
C38 P3 C31 C32 -126.51(14) . . . . ?
C38 C39 C40 C41 -0.8(2) . . . . ?
C34 S2 C31 P3 -172.40(12) . . . . ?
C34 S2 C31 C32 -0.05(13) . . . . ?
C34 C33 C32 P2 177.20(13) . . . . ?
C34 C33 C32 C31 -0.3(2) . . . . ?
C18 C13 C14 C15 -2.7(3) . . . . ?
C40 C39 C38 S1 0.58(18) . . . . ?
C40 C39 C38 P3 -178.82(11) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C24 C23 C22 C21 -1.0(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C19 P2 C13 C18 -22.02(16) . . . . ?
C19 P2 C13 C14 161.23(14) . . . . ?
C19 P2 C32 C31 -89.16(14) . . . . ?
C19 P2 C32 C33 93.43(16) . . . . ?
C19 C24 C23 C22 2.0(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C30 C25 C26 C27 1.0(3) . . . . ?
C11 C10 C9 C8 -0.2(3) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
C29 C28 C27 C26 1.0(4) . . . . ?
C17 C16 C15 C14 0.3(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
C23 C24 C19 P2 178.96(15) . . . . ?
C23 C24 C19 C20 -1.9(3) . . . . ?
C23 C22 C21 C20 0.0(3) . . . . ?
C36 Si1 C34 S2 33.04(14) . . . . ?
C36 Si1 C34 C33 -152.03(17) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C44 Si2 C41 S1 82.34(14) . . . . ?
C44 Si2 C41 C40 -102.34(18) . . . . ?
C37 Si1 C34 S2 -85.90(14) . . . . ?
C37 Si1 C34 C33 89.03(19) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C43 Si2 C41 S1 -37.10(15) . . . . ?
C43 Si2 C41 C40 138.21(18) . . . . ?
C42 Si2 C41 S1 -157.55(13) . . . . ?
C42 Si2 C41 C40 17.8(2) . . . . ?
C35 Si1 C34 S2 154.19(14) . . . . ?
C35 Si1 C34 C33 -30.9(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 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyl-s1-cl
_database_code_depnum_ccdc_archive 'CCDC 2297624'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        LYL
_chemical_formula_moiety         'C38 H29 Cl Cu P3 S2, [+ solvents]'
_chemical_formula_sum            'C38 H29 Cl Cu P3 S2'
_chemical_formula_weight         741.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S P Cu Cl'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5421(2)
_cell_length_b                   12.8768(2)
_cell_length_c                   15.4549(2)
_cell_angle_alpha                97.2800(10)
_cell_angle_beta                 105.5450(10)
_cell_angle_gamma                102.4840(10)
_cell_volume                     1935.05(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19482
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      76.4030
_cell_measurement_theta_min      3.0180
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.591
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 174.00   0.50    0.20    --  106.49  45.00 -30.00  160
  2  ω     36.00 122.00   0.50    0.05    --   47.70  28.00 135.00  172
  3  ω    102.00 176.00   0.50    0.20    --  106.49  28.00 135.00  148
  4  ω    141.00 172.00   0.50    0.20    --  106.49  30.00 120.00   62
  5  ω     96.00 138.00   0.50    0.20    --  106.49  30.00 120.00   84
  6  ω     99.00 135.00   0.50    0.20    --  106.49  15.00 120.00   72
  7  ω    112.00 175.00   0.50    0.20    --  106.49  45.00  30.00  126
  8  ω    143.00 178.00   0.50    0.20    --  106.49 125.00-150.00   70
  9  ω     95.00 121.00   0.50    0.20    --  106.49 125.00-150.00   52
 10  ω     34.00 110.00   0.50    0.20    --  106.49-125.00 -30.00  152
 11  ω     36.00 102.00   0.50    0.20    --  106.49 -94.00 150.00  132
 12  ω     83.00 108.00   0.50    0.20    --  106.49-110.00 140.27   50
 13  ω     36.00  61.00   0.50    0.20    --  106.49-110.00 140.27   50
 14  ω     34.00  59.00   0.50    0.20    --  106.49 -94.00  30.00   50
 15  ω     48.00  82.00   0.50    0.05    --   47.70-125.00   0.00   68
 16  ω     72.00  99.00   0.50    0.20    --  106.49 -94.00-120.00   54
 17  ω     42.00  68.00   0.50    0.20    --  106.49 -94.00-120.00   52
 18  ω     63.00  89.00   0.50    0.20    --  106.49 -94.00  30.00   52
 19  ω     91.00 117.00   0.50    0.20    --  106.49-132.00  22.06   52
 20  ω     40.00  66.00   0.50    0.20    --  106.49 -61.00 150.00   52
 21  ω     36.00  70.00   0.50    0.20    --  106.49 -61.00 120.00   68
 22  ω     35.00  62.00   0.50    0.20    --  106.49 -61.00  30.00   54
 23  ω     38.00  65.00   0.50    0.20    --  106.49 -61.00 -30.00   54
 24  ω     35.00  61.00   0.50    0.20    --  106.49 -77.00 -30.00   52
 25  ω     78.00 104.00   0.50    0.20    --  106.49 -77.00 -30.00   52
 26  ω     35.00  66.00   0.50    0.20    --  106.49 -61.00-120.00   62
 27  ω    -86.00 -13.00   0.50    0.05    --  -47.70 125.00 -60.00  146
 28  ω     12.00  61.00   0.50    0.05    --   47.70 -57.00-120.00   98
 29  ω    -24.00   4.00   0.50    0.05    --   47.70 -57.00-120.00   56
 30  ω    -24.00  28.00   0.50    0.05    --   47.70 -28.00 -26.00  104
 31  ω    -77.00 -40.00   0.50    0.20    --  -86.25 125.00-180.00   74
 32  ω   -156.00 -73.00   0.50    0.20    --  -86.25 -45.00-150.00  166
 33  ω   -117.00 -92.00   0.50    0.20    --  -86.25 -28.00 -26.00   50
 34  ω    -96.00 -70.00   0.50    0.05    --  -47.70 -28.00 -26.00   52
 35  ω    -48.00 -23.00   0.50    0.20    --  -86.25  45.00 -60.00   50
 36  ω    -50.00 -17.00   0.50    0.20    --  -86.25  45.00-180.00   66
 37  ω    -55.00 -13.00   0.50    0.20    --  -86.25  61.00 -60.00   84
 38  ω    -42.00 -14.00   0.50    0.20    --  -86.25  45.00 120.00   56
 39  ω    -39.00  23.00   0.50    0.05    --  -47.70  37.00-120.00  124
 40  ω    -32.00  16.00   0.50    0.05    --  -47.70  28.00 135.00   96
 41  ω     37.00 104.00   0.50    0.20    --  106.49-110.00  91.66  134
 42  ω     77.00 111.00   0.50    0.20    --  106.49-125.00 -90.00   68
 43  ω     38.00 110.00   0.50    0.20    --  106.49-125.00-120.00  144
 44  ω     34.00  60.00   0.50    0.20    --  106.49-125.00 -90.00   52
 45  ω     80.00 106.00   0.50    0.20    --  106.49-102.00 -24.06   52
 46  ω     42.00 111.00   0.50    0.20    --  106.49-125.00   0.00  138
 47  ω     77.00 102.00   0.50    0.20    --  106.49 -94.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0614304000
_diffrn_orient_matrix_UB_12      -0.0947883000
_diffrn_orient_matrix_UB_13      -0.0214496000
_diffrn_orient_matrix_UB_21      0.1051008000
_diffrn_orient_matrix_UB_22      0.0755419000
_diffrn_orient_matrix_UB_23      -0.0321851000
_diffrn_orient_matrix_UB_31      0.0993981000
_diffrn_orient_matrix_UB_32      0.0304225000
_diffrn_orient_matrix_UB_33      0.0981750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7455
_reflns_number_total             7834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      0.949
_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)+(0.0926P)²+3.4771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C20(H20), C22(H22), C24(H24), C26(H26), C28(H28), C32(H32),
 C34(H34), C36(H36), C38(H38), C19(H19), C21(H21), C11(H11), C23(H23), C3(H3),
 C25(H25), C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2),
 C33(H33), C17(H17), C35(H35), C9(H9), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52905(3) 0.69883(3) 0.74711(2) 0.01226(10) Uani 1 1 d . . . . .
Cl1 Cl 0.74481(6) 0.80749(5) 0.78036(4) 0.01741(13) Uani 1 1 d . . . . .
P3 P 0.36472(6) 0.75560(5) 0.64818(4) 0.01214(13) Uani 1 1 d . . . . .
P2 P 0.42432(6) 0.71657(5) 0.85801(4) 0.01213(13) Uani 1 1 d . . . . .
S1 S 0.29662(6) 0.53815(5) 0.95603(4) 0.01724(13) Uani 1 1 d . . . . .
P1 P 0.51058(6) 0.52078(5) 0.75446(4) 0.01222(13) Uani 1 1 d . . . . .
S2 S 0.12637(6) 0.74239(5) 0.83656(4) 0.01845(14) Uani 1 1 d . . . . .
C1 C 0.4170(3) 0.8965(2) 0.63529(16) 0.0161(5) Uani 1 1 d . . . . .
C4 C 0.4119(3) 0.41753(19) 0.65247(17) 0.0152(5) Uani 1 1 d . . . . .
C6 C 0.4878(3) 0.8073(2) 0.96886(17) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.4719(3) 0.4061(2) 0.58198(18) 0.0205(5) Uani 1 1 d . . . . .
H8 H 0.562959 0.446294 0.591082 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4181(2) 0.49658(19) 0.83717(17) 0.0138(5) Uani 1 1 d . . . . .
C12 C 0.7840(3) 0.5486(2) 0.84725(17) 0.0165(5) Uani 1 1 d . . . . .
H12 H 0.788430 0.623771 0.854469 0.020 Uiso 1 1 calc R U . . .
C14 C 0.2567(3) 0.6844(2) 0.53328(17) 0.0166(5) Uani 1 1 d . . . . .
C16 C 0.6612(3) 0.4723(2) 0.79948(16) 0.0143(5) Uani 1 1 d . . . . .
C18 C 0.3788(2) 0.5808(2) 0.87953(16) 0.0139(5) Uani 1 1 d . . . . .
C20 C 0.6561(3) 0.3618(2) 0.78877(17) 0.0168(5) Uani 1 1 d . . . . .
H20 H 0.572670 0.309285 0.756280 0.020 Uiso 1 1 calc R U . . .
C22 C 0.2783(3) 0.3589(2) 0.63764(18) 0.0184(5) Uani 1 1 d . . . . .
H22 H 0.236324 0.366789 0.684491 0.022 Uiso 1 1 calc R U . . .
C24 C 0.3805(3) 0.3983(2) 0.86853(17) 0.0166(5) Uani 1 1 d . . . . .
H24 H 0.399735 0.332591 0.847389 0.020 Uiso 1 1 calc R U . . .
C26 C 0.8944(3) 0.4049(2) 0.87307(18) 0.0208(5) Uani 1 1 d . . . . .
H26 H 0.974096 0.382030 0.897987 0.025 Uiso 1 1 calc R U . . .
C28 C 0.2055(3) 0.2886(2) 0.55420(19) 0.0224(5) Uani 1 1 d . . . . .
H28 H 0.114471 0.248207 0.544681 0.027 Uiso 1 1 calc R U . . .
C30 C 0.2368(2) 0.7545(2) 0.70824(17) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.3321(3) 0.9665(2) 0.6279(2) 0.0236(6) Uani 1 1 d . . . . .
H32 H 0.241423 0.941860 0.629961 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7728(3) 0.3285(2) 0.82559(19) 0.0198(5) Uani 1 1 d . . . . .
H34 H 0.769086 0.253442 0.818138 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1012(3) 0.7643(2) 0.67156(18) 0.0185(5) Uani 1 1 d . . . . .
H36 H 0.064714 0.773360 0.610593 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5489(3) 0.9345(2) 0.63187(19) 0.0209(5) Uani 1 1 d . . . . .
H38 H 0.607664 0.887584 0.636927 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2092(3) 0.7368(3) 0.4627(2) 0.0284(6) Uani 1 1 d . . . . .
H19 H 0.235005 0.813807 0.472580 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2652(2) 0.74130(19) 0.79804(17) 0.0142(5) Uani 1 1 d . . . . .
C21 C 0.0298(3) 0.7592(2) 0.73312(19) 0.0206(5) Uani 1 1 d . . . . .
H21 H -0.061676 0.764386 0.720485 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3138(3) 0.4092(2) 0.93238(18) 0.0201(5) Uani 1 1 d . . . . .
H11 H 0.280859 0.351920 0.960392 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2653(3) 0.2775(2) 0.48519(18) 0.0226(6) Uani 1 1 d . . . . .
H23 H 0.215367 0.229635 0.428367 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9004(3) 0.5149(2) 0.88443(19) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.983768 0.567080 0.917558 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3983(3) 0.3364(2) 0.49927(19) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.439271 0.328777 0.451845 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6181(3) 0.8766(2) 0.9877(2) 0.0258(6) Uani 1 1 d . . . . .
H13 H 0.667643 0.872017 0.944942 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4767(3) 0.8904(2) 1.11487(19) 0.0257(6) Uani 1 1 d . . . . .
H27 H 0.428743 0.894917 1.158631 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6048(4) 0.9588(2) 1.1323(2) 0.0301(7) Uani 1 1 d . . . . .
H7 H 0.644790 1.010704 1.187977 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4177(3) 0.8147(2) 1.03314(19) 0.0236(6) Uani 1 1 d . . . . .
H29 H 0.329355 0.767859 1.021132 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5962(3) 1.0400(2) 0.6212(2) 0.0270(6) Uani 1 1 d . . . . .
H15 H 0.686760 1.064952 0.619035 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5110(3) 1.1088(2) 0.6136(2) 0.0275(6) Uani 1 1 d . . . . .
H31 H 0.542742 1.180835 0.605816 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3799(4) 1.0726(2) 0.6174(2) 0.0307(7) Uani 1 1 d . . . . .
H2 H 0.321867 1.120077 0.612917 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6747(4) 0.9521(3) 1.0694(2) 0.0360(7) Uani 1 1 d . . . . .
H33 H 0.762703 0.999744 1.081839 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0852(3) 0.5663(3) 0.3620(2) 0.0334(7) Uani 1 1 d . . . . .
H17 H 0.026625 0.525980 0.303877 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1241(4) 0.6768(3) 0.3777(2) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.092671 0.713494 0.329924 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2177(4) 0.5726(3) 0.5159(3) 0.0457(10) Uani 1 1 d . . . . .
H9 H 0.250253 0.535059 0.562763 0.055 Uiso 1 1 calc R U . . .
C37 C 0.1319(5) 0.5141(3) 0.4311(3) 0.0531(12) Uani 1 1 d . . . . .
H37 H 0.105105 0.437093 0.420866 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2827(6) . ?
Cu1 P3 2.2988(7) . ?
Cu1 P2 2.2875(7) . ?
Cu1 P1 2.2786(7) . ?
P3 C1 1.832(3) . ?
P3 C14 1.828(3) . ?
P3 C30 1.830(3) . ?
P2 C6 1.813(3) . ?
P2 C18 1.808(3) . ?
P2 C5 1.802(3) . ?
S1 C18 1.720(3) . ?
S1 C11 1.714(3) . ?
P1 C4 1.824(3) . ?
P1 C10 1.822(3) . ?
P1 C16 1.828(2) . ?
S2 C5 1.723(2) . ?
S2 C21 1.718(3) . ?
C1 C32 1.395(4) . ?
C1 C38 1.388(4) . ?
C4 C8 1.406(4) . ?
C4 C22 1.390(4) . ?
C6 C13 1.399(4) . ?
C6 C29 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C25 1.386(4) . ?
C10 C18 1.391(3) . ?
C10 C24 1.427(3) . ?
C12 H12 0.9500 . ?
C12 C16 1.393(4) . ?
C12 C3 1.392(4) . ?
C14 C19 1.391(4) . ?
C14 C9 1.379(4) . ?
C16 C20 1.400(3) . ?
C20 H20 0.9500 . ?
C20 C34 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C28 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C11 1.366(4) . ?
C26 H26 0.9500 . ?
C26 C34 1.384(4) . ?
C26 C3 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C23 1.384(4) . ?
C30 C36 1.429(3) . ?
C30 C5 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C2 1.396(4) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C36 C21 1.362(4) . ?
C38 H38 0.9500 . ?
C38 C15 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C35 1.393(4) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C25 1.387(4) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C33 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C7 1.380(5) . ?
C27 C29 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C33 1.373(5) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C2 1.379(5) . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C17 C35 1.364(5) . ?
C17 C37 1.371(5) . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C37 1.387(5) . ?
C37 H37 0.9500 . ?

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
Cl1 Cu1 P3 114.12(3) . . ?
Cl1 Cu1 P2 116.14(3) . . ?
P2 Cu1 P3 90.56(2) . . ?
P1 Cu1 Cl1 116.49(2) . . ?
P1 Cu1 P3 122.60(3) . . ?
P1 Cu1 P2 90.37(2) . . ?
C1 P3 Cu1 114.89(8) . . ?
C14 P3 Cu1 127.36(8) . . ?
C14 P3 C1 103.73(12) . . ?
C30 P3 Cu1 102.42(8) . . ?
C30 P3 C1 104.64(11) . . ?
C30 P3 C14 100.74(12) . . ?
C6 P2 Cu1 128.92(9) . . ?
C18 P2 Cu1 103.91(8) . . ?
C18 P2 C6 106.48(11) . . ?
C5 P2 Cu1 103.31(8) . . ?
C5 P2 C6 107.02(11) . . ?
C5 P2 C18 105.13(11) . . ?
C11 S1 C18 92.20(12) . . ?
C4 P1 Cu1 118.93(8) . . ?
C10 P1 Cu1 104.30(8) . . ?
C10 P1 C4 104.64(12) . . ?
C16 P1 Cu1 121.24(8) . . ?
C16 P1 C4 102.92(11) . . ?
C16 P1 C10 102.53(11) . . ?
C21 S2 C5 92.62(12) . . ?
C32 C1 P3 123.9(2) . . ?
C38 C1 P3 117.30(19) . . ?
C38 C1 C32 118.8(2) . . ?
C8 C4 P1 116.74(19) . . ?
C22 C4 P1 123.7(2) . . ?
C22 C4 C8 119.2(2) . . ?
C13 C6 P2 114.9(2) . . ?
C13 C6 C29 119.1(2) . . ?
C29 C6 P2 126.0(2) . . ?
C4 C8 H8 120.0 . . ?
C25 C8 C4 120.0(3) . . ?
C25 C8 H8 120.0 . . ?
C18 C10 P1 119.98(19) . . ?
C18 C10 C24 112.2(2) . . ?
C24 C10 P1 127.80(19) . . ?
C16 C12 H12 119.9 . . ?
C3 C12 H12 119.9 . . ?
C3 C12 C16 120.2(2) . . ?
C19 C14 P3 123.6(2) . . ?
C9 C14 P3 118.3(2) . . ?
C9 C14 C19 118.1(3) . . ?
C12 C16 P1 118.41(18) . . ?
C12 C16 C20 119.4(2) . . ?
C20 C16 P1 122.16(19) . . ?
S1 C18 P2 127.61(15) . . ?
C10 C18 P2 121.22(19) . . ?
C10 C18 S1 111.03(18) . . ?
C16 C20 H20 119.9 . . ?
C34 C20 C16 120.2(2) . . ?
C34 C20 H20 119.9 . . ?
C4 C22 H22 119.9 . . ?
C4 C22 C28 120.2(3) . . ?
C28 C22 H22 119.9 . . ?
C10 C24 H24 123.8 . . ?
C11 C24 C10 112.4(2) . . ?
C11 C24 H24 123.8 . . ?
C34 C26 H26 119.9 . . ?
C34 C26 C3 120.2(2) . . ?
C3 C26 H26 119.9 . . ?
C22 C28 H28 119.8 . . ?
C23 C28 C22 120.3(3) . . ?
C23 C28 H28 119.8 . . ?
C36 C30 P3 126.8(2) . . ?
C5 C30 P3 120.66(19) . . ?
C5 C30 C36 112.5(2) . . ?
C1 C32 H32 119.9 . . ?
C1 C32 C2 120.2(3) . . ?
C2 C32 H32 119.9 . . ?
C20 C34 H34 120.0 . . ?
C26 C34 C20 120.0(2) . . ?
C26 C34 H34 120.0 . . ?
C30 C36 H36 123.5 . . ?
C21 C36 C30 113.0(2) . . ?
C21 C36 H36 123.5 . . ?
C1 C38 H38 119.5 . . ?
C1 C38 C15 121.0(3) . . ?
C15 C38 H38 119.5 . . ?
C14 C19 H19 119.9 . . ?
C35 C19 C14 120.2(3) . . ?
C35 C19 H19 119.9 . . ?
S2 C5 P2 127.61(15) . . ?
C30 C5 P2 121.61(19) . . ?
C30 C5 S2 110.62(18) . . ?
S2 C21 H21 124.3 . . ?
C36 C21 S2 111.3(2) . . ?
C36 C21 H21 124.3 . . ?
S1 C11 H11 123.9 . . ?
C24 C11 S1 112.1(2) . . ?
C24 C11 H11 123.9 . . ?
C28 C23 H23 120.1 . . ?
C28 C23 C25 119.8(2) . . ?
C25 C23 H23 120.1 . . ?
C12 C3 C26 120.0(2) . . ?
C12 C3 H3 120.0 . . ?
C26 C3 H3 120.0 . . ?
C8 C25 C23 120.5(3) . . ?
C8 C25 H25 119.8 . . ?
C23 C25 H25 119.8 . . ?
C6 C13 H13 120.2 . . ?
C33 C13 C6 119.7(3) . . ?
C33 C13 H13 120.2 . . ?
C7 C27 H27 120.0 . . ?
C7 C27 C29 120.0(3) . . ?
C29 C27 H27 120.0 . . ?
C27 C7 H7 119.9 . . ?
C33 C7 C27 120.2(3) . . ?
C33 C7 H7 119.9 . . ?
C6 C29 H29 119.9 . . ?
C27 C29 C6 120.3(3) . . ?
C27 C29 H29 119.9 . . ?
C38 C15 H15 120.1 . . ?
C31 C15 C38 119.8(3) . . ?
C31 C15 H15 120.1 . . ?
C15 C31 H31 120.0 . . ?
C2 C31 C15 119.9(3) . . ?
C2 C31 H31 120.0 . . ?
C32 C2 H2 119.8 . . ?
C31 C2 C32 120.3(3) . . ?
C31 C2 H2 119.8 . . ?
C13 C33 H33 119.6 . . ?
C7 C33 C13 120.8(3) . . ?
C7 C33 H33 119.6 . . ?
C35 C17 H17 120.5 . . ?
C37 C17 H17 120.5 . . ?
C37 C17 C35 119.1(3) . . ?
C19 C35 H35 119.5 . . ?
C17 C35 C19 121.0(3) . . ?
C17 C35 H35 119.5 . . ?
C14 C9 H9 119.5 . . ?
C14 C9 C37 121.0(3) . . ?
C37 C9 H9 119.5 . . ?
C17 C37 C9 120.6(3) . . ?
C17 C37 H37 119.7 . . ?
C9 C37 H37 119.7 . . ?

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
Cu1 P3 C1 C32 -141.0(2) . . . . ?
Cu1 P3 C1 C38 39.7(2) . . . . ?
Cu1 P3 C14 C19 -148.5(2) . . . . ?
Cu1 P3 C14 C9 32.8(3) . . . . ?
Cu1 P3 C30 C36 -168.1(2) . . . . ?
Cu1 P3 C30 C5 10.7(2) . . . . ?
Cu1 P2 C6 C13 1.0(3) . . . . ?
Cu1 P2 C6 C29 179.35(19) . . . . ?
Cu1 P2 C18 S1 -179.98(14) . . . . ?
Cu1 P2 C18 C10 4.8(2) . . . . ?
Cu1 P2 C5 S2 169.59(14) . . . . ?
Cu1 P2 C5 C30 -5.4(2) . . . . ?
Cu1 P1 C4 C8 74.0(2) . . . . ?
Cu1 P1 C4 C22 -99.3(2) . . . . ?
Cu1 P1 C10 C18 -0.8(2) . . . . ?
Cu1 P1 C10 C24 -179.0(2) . . . . ?
Cu1 P1 C16 C12 13.6(2) . . . . ?
Cu1 P1 C16 C20 -167.50(17) . . . . ?
P3 C1 C32 C2 -179.4(2) . . . . ?
P3 C1 C38 C15 179.3(2) . . . . ?
P3 C14 C19 C35 -178.2(3) . . . . ?
P3 C14 C9 C37 177.7(4) . . . . ?
P3 C30 C36 C21 179.3(2) . . . . ?
P3 C30 C5 P2 -3.8(3) . . . . ?
P3 C30 C5 S2 -179.52(13) . . . . ?
P2 C6 C13 C33 177.7(3) . . . . ?
P2 C6 C29 C27 -178.1(2) . . . . ?
P1 C4 C8 C25 -174.2(2) . . . . ?
P1 C4 C22 C28 174.0(2) . . . . ?
P1 C10 C18 P2 -2.8(3) . . . . ?
P1 C10 C18 S1 -178.74(12) . . . . ?
P1 C10 C24 C11 178.79(19) . . . . ?
P1 C16 C20 C34 -178.87(19) . . . . ?
C1 P3 C14 C19 -11.5(3) . . . . ?
C1 P3 C14 C9 169.8(3) . . . . ?
C1 P3 C30 C36 71.7(2) . . . . ?
C1 P3 C30 C5 -109.5(2) . . . . ?
C1 C32 C2 C31 0.5(4) . . . . ?
C1 C38 C15 C31 -0.1(4) . . . . ?
C4 P1 C10 C18 -126.5(2) . . . . ?
C4 P1 C10 C24 55.3(2) . . . . ?
C4 P1 C16 C12 149.6(2) . . . . ?
C4 P1 C16 C20 -31.5(2) . . . . ?
C4 C8 C25 C23 0.1(4) . . . . ?
C4 C22 C28 C23 -0.7(4) . . . . ?
C6 P2 C18 S1 41.6(2) . . . . ?
C6 P2 C18 C10 -133.7(2) . . . . ?
C6 P2 C5 S2 -52.0(2) . . . . ?
C6 P2 C5 C30 133.0(2) . . . . ?
C6 C13 C33 C7 0.7(5) . . . . ?
C8 C4 C22 C28 0.9(4) . . . . ?
C10 P1 C4 C8 -170.16(19) . . . . ?
C10 P1 C4 C22 16.5(2) . . . . ?
C10 P1 C16 C12 -101.9(2) . . . . ?
C10 P1 C16 C20 77.0(2) . . . . ?
C10 C24 C11 S1 -0.4(3) . . . . ?
C12 C16 C20 C34 0.0(4) . . . . ?
C14 P3 C1 C32 75.7(2) . . . . ?
C14 P3 C1 C38 -103.6(2) . . . . ?
C14 P3 C30 C36 -35.7(3) . . . . ?
C14 P3 C30 C5 143.1(2) . . . . ?
C14 C19 C35 C17 0.3(5) . . . . ?
C14 C9 C37 C17 1.0(7) . . . . ?
C16 P1 C4 C8 -63.3(2) . . . . ?
C16 P1 C4 C22 123.4(2) . . . . ?
C16 P1 C10 C18 126.4(2) . . . . ?
C16 P1 C10 C24 -51.8(2) . . . . ?
C16 C12 C3 C26 0.7(4) . . . . ?
C16 C20 C34 C26 0.1(4) . . . . ?
C18 P2 C6 C13 125.1(2) . . . . ?
C18 P2 C6 C29 -56.5(3) . . . . ?
C18 P2 C5 S2 60.93(19) . . . . ?
C18 P2 C5 C30 -114.0(2) . . . . ?
C18 S1 C11 C24 0.2(2) . . . . ?
C18 C10 C24 C11 0.4(3) . . . . ?
C22 C4 C8 C25 -0.6(4) . . . . ?
C22 C28 C23 C25 0.2(4) . . . . ?
C24 C10 C18 P2 175.73(17) . . . . ?
C24 C10 C18 S1 -0.3(3) . . . . ?
C28 C23 C25 C8 0.1(4) . . . . ?
C30 P3 C1 C32 -29.5(3) . . . . ?
C30 P3 C1 C38 151.2(2) . . . . ?
C30 P3 C14 C19 96.6(3) . . . . ?
C30 P3 C14 C9 -82.1(3) . . . . ?
C30 C36 C21 S2 0.0(3) . . . . ?
C32 C1 C38 C15 -0.1(4) . . . . ?
C34 C26 C3 C12 -0.6(4) . . . . ?
C36 C30 C5 P2 175.17(18) . . . . ?
C36 C30 C5 S2 -0.6(3) . . . . ?
C38 C1 C32 C2 -0.1(4) . . . . ?
C38 C15 C31 C2 0.5(4) . . . . ?
C19 C14 C9 C37 -1.1(6) . . . . ?
C5 P2 C6 C13 -122.8(2) . . . . ?
C5 P2 C6 C29 55.5(3) . . . . ?
C5 P2 C18 S1 -71.76(18) . . . . ?
C5 P2 C18 C10 113.0(2) . . . . ?
C5 S2 C21 C36 -0.2(2) . . . . ?
C5 C30 C36 C21 0.4(3) . . . . ?
C21 S2 C5 P2 -174.95(18) . . . . ?
C21 S2 C5 C30 0.5(2) . . . . ?
C11 S1 C18 P2 -175.65(18) . . . . ?
C11 S1 C18 C10 0.0(2) . . . . ?
C3 C12 C16 P1 178.5(2) . . . . ?
C3 C12 C16 C20 -0.4(4) . . . . ?
C3 C26 C34 C20 0.2(4) . . . . ?
C13 C6 C29 C27 0.2(4) . . . . ?
C27 C7 C33 C13 -0.2(5) . . . . ?
C7 C27 C29 C6 0.3(5) . . . . ?
C29 C6 C13 C33 -0.7(4) . . . . ?
C29 C27 C7 C33 -0.3(5) . . . . ?
C15 C31 C2 C32 -0.7(5) . . . . ?
C35 C17 C37 C9 -0.2(7) . . . . ?
C9 C14 C19 C35 0.5(5) . . . . ?
C37 C17 C35 C19 -0.4(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 -0.473 383.5 130.8 '3 CH2Cl2'

_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 3.601
_oxdiff_exptl_absorpt_empirical_full_min 0.433
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyl-sf-3p-br
_database_code_depnum_ccdc_archive 'CCDC 2285430'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Br Cu P3 S2, C H2 Cl2'
_chemical_formula_sum            'C39 H31 Br Cl2 Cu P3 S2'
_chemical_formula_weight         871.02
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.51810(10)
_cell_length_b                   17.6200(2)
_cell_length_c                   18.1995(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7150(10)
_cell_angle_gamma                90
_cell_volume                     3660.14(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17767
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1150
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    5.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.662
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  74.00   0.50    0.06    --   47.82  74.00 -54.00   50
  2  ω    126.00 174.00   0.50    0.24    --  106.49  30.00 -90.00   96
  3  ω    127.00 173.00   0.50    0.24    --  106.49  15.00-120.00   92
  4  ω     85.00 164.00   0.50    0.24    --  106.49  74.00 -54.00  158
  5  ω    118.00 175.00   0.50    0.24    --  106.49  30.00  30.00  114
  6  ω     34.00  60.00   0.50    0.24    --  106.49 -61.00-120.00   52
  7  ω     40.00  70.00   0.50    0.24    --  106.49 -61.00-150.00   60
  8  ω     36.00  83.00   0.50    0.24    --  106.49 -77.00  30.00   94
  9  ω     35.00  68.00   0.50    0.24    --  106.49 -61.00  60.00   66
 10  ω     34.00  67.00   0.50    0.24    --  106.49 -61.00  90.00   66
 11  ω     34.00  96.00   0.50    0.24    --  106.49 -74.00 177.00  124
 12  ω     -4.00  27.00   0.50    0.06    --   47.82 -74.00 177.00   62
 13  ω     30.00  57.00   0.50    0.06    --   47.82 -74.00 177.00   54
 14  ω    137.00 178.00   0.50    0.24    --  106.49 125.00  30.00   82
 15  ω     36.00  98.00   0.50    0.24    --  106.49 -94.00   0.00  124
 16  ω     43.00 109.00   0.50    0.24    --  106.49-125.00-180.00  132
 17  ω    -69.00  25.00   0.50    0.06    --  -47.82  74.00 -54.00  188
 18  ω    -55.00 -19.00   0.50    0.24    --  -86.25  74.00 -54.00   72
 19  ω    -47.00 -22.00   0.50    0.24    --  -86.25  45.00  90.00   50
 20  ω    -48.00 -15.00   0.50    0.24    --  -86.25  45.00 150.00   66
 21  ω   -141.00-115.00   0.50    0.24    --  -86.25 -74.00 177.00   52
 22  ω   -105.00 -41.00   0.50    0.06    --  -47.82 -74.00 177.00  128
 23  ω   -118.00 -74.00   0.50    0.06    --  -47.82-125.00  60.00   88
 24  ω   -119.00 -73.00   0.50    0.06    --  -47.82-125.00 -30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1239798000
_diffrn_orient_matrix_UB_12      0.0343720000
_diffrn_orient_matrix_UB_13      -0.0080235000
_diffrn_orient_matrix_UB_21      0.0444108000
_diffrn_orient_matrix_UB_22      0.0630706000
_diffrn_orient_matrix_UB_23      0.0553645000
_diffrn_orient_matrix_UB_31      0.0295622000
_diffrn_orient_matrix_UB_32      0.0498103000
_diffrn_orient_matrix_UB_33      -0.0645808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6841
_reflns_number_total             7438
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+2.9543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C16(H16), C18(H18), C22(H22), C24(H24), C30(H30), C32(H32), C34(H34),
 C36(H36), C38(H38), C39(H39), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3),
 C25(H25), C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2),
 C33(H33), C17(H17), C35(H35), C9(H9), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.20702(2) 0.68771(2) 0.59543(2) 0.01286(6) Uani 1 1 d . . . . .
Cu1 Cu 0.35719(2) 0.62177(2) 0.67524(2) 0.00951(8) Uani 1 1 d . . . . .
S2 S 0.53795(4) 0.65454(3) 0.93493(3) 0.01342(10) Uani 1 1 d . . . . .
P3 P 0.34475(4) 0.61398(3) 0.79898(3) 0.00914(10) Uani 1 1 d . . . . .
S1 S 0.36729(5) 0.47024(3) 0.90419(3) 0.01547(11) Uani 1 1 d . . . . .
P1 P 0.36113(4) 0.49271(3) 0.66735(3) 0.00987(10) Uani 1 1 d . . . . .
P2 P 0.51522(4) 0.70006(3) 0.70037(3) 0.00983(10) Uani 1 1 d . . . . .
Cl2 Cl 0.79221(6) 0.55047(4) 0.80392(4) 0.04101(17) Uani 1 1 d . . . . .
Cl1 Cl 0.67755(7) 0.44209(5) 0.89253(4) 0.04801(19) Uani 1 1 d . . . . .
C1 C 0.36686(17) 0.46152(11) 0.76353(11) 0.0119(4) Uani 1 1 d . . . . .
C4 C 0.48466(17) 0.44346(11) 0.63552(11) 0.0118(4) Uani 1 1 d . . . . .
C6 C 0.65660(17) 0.68881(12) 0.66656(11) 0.0134(4) Uani 1 1 d . . . . .
C8 C 0.65640(18) 0.72179(12) 0.84546(11) 0.0151(4) Uani 1 1 d . . . . .
H8 H 0.716596 0.748953 0.825913 0.018 Uiso 1 1 calc R U . . .
C10 C 0.48280(17) 0.79993(11) 0.68140(11) 0.0129(4) Uani 1 1 d . . . . .
C12 C 0.55330(17) 0.69441(11) 0.80116(11) 0.0117(4) Uani 1 1 d . . . . .
C14 C 0.22634(17) 0.64690(11) 0.84791(11) 0.0119(4) Uani 1 1 d . . . . .
C16 C 0.65944(18) 0.70491(12) 0.91859(12) 0.0158(4) Uani 1 1 d . . . . .
H16 H 0.721152 0.719227 0.956003 0.019 Uiso 1 1 calc R U . . .
C18 C 0.23466(18) 0.36515(12) 0.60500(11) 0.0156(4) Uani 1 1 d . . . . .
H18 H 0.305438 0.337167 0.615536 0.019 Uiso 1 1 calc R U . . .
C20 C 0.23277(17) 0.44227(11) 0.62174(11) 0.0120(4) Uani 1 1 d . . . . .
C22 C 0.12826(18) 0.48264(12) 0.60697(12) 0.0160(4) Uani 1 1 d . . . . .
H22 H 0.126407 0.535277 0.618069 0.019 Uiso 1 1 calc R U . . .
C24 C 0.48032(19) 0.85555(12) 0.73526(12) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.495501 0.842310 0.786244 0.021 Uiso 1 1 calc R U . . .
C26 C 0.47958(17) 0.65667(11) 0.84253(10) 0.0110(4) Uani 1 1 d . . . . .
C28 C 0.36096(17) 0.51396(11) 0.81906(11) 0.0115(4) Uani 1 1 d . . . . .
C30 C 0.13295(19) 0.32919(12) 0.57288(12) 0.0182(4) Uani 1 1 d . . . . .
H30 H 0.134754 0.276812 0.560693 0.022 Uiso 1 1 calc R U . . .
C32 C 0.58835(19) 0.43232(12) 0.68363(12) 0.0175(4) Uani 1 1 d . . . . .
H32 H 0.590969 0.443368 0.734922 0.021 Uiso 1 1 calc R U . . .
C34 C 0.37374(19) 0.38560(12) 0.79061(12) 0.0161(4) Uani 1 1 d . . . . .
H34 H 0.377222 0.342319 0.759849 0.019 Uiso 1 1 calc R U . . .
C36 C 0.45647(19) 0.82015(12) 0.60666(12) 0.0164(4) Uani 1 1 d . . . . .
H36 H 0.454962 0.782246 0.569418 0.020 Uiso 1 1 calc R U . . .
C38 C 0.48196(19) 0.42637(12) 0.56043(11) 0.0162(4) Uani 1 1 d . . . . .
H38 H 0.411902 0.433809 0.527231 0.019 Uiso 1 1 calc R U . . .
C39 C 0.3748(2) 0.38184(12) 0.86551(12) 0.0184(4) Uani 1 1 d . . . . .
H39 H 0.379113 0.335846 0.892975 0.022 Uiso 1 1 calc R U . . .
C5 C 0.22944(18) 0.64683(12) 0.92517(11) 0.0154(4) Uani 1 1 d . . . . .
H5 H 0.296640 0.628270 0.955898 0.018 Uiso 1 1 calc R U . . .
C21 C 0.12608(18) 0.67293(12) 0.80330(12) 0.0161(4) Uani 1 1 d . . . . .
H21 H 0.123210 0.672996 0.750884 0.019 Uiso 1 1 calc R U . . .
C11 C 0.02894(18) 0.36935(13) 0.55855(11) 0.0171(4) Uani 1 1 d . . . . .
H11 H -0.040513 0.344503 0.536873 0.021 Uiso 1 1 calc R U . . .
C23 C 0.02650(19) 0.44570(13) 0.57589(12) 0.0187(4) Uani 1 1 d . . . . .
H23 H -0.044994 0.473100 0.566552 0.022 Uiso 1 1 calc R U . . .
C3 C 0.74088(19) 0.74651(13) 0.67158(12) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.724191 0.794808 0.690853 0.023 Uiso 1 1 calc R U . . .
C25 C 0.03038(19) 0.69878(14) 0.83543(13) 0.0215(5) Uani 1 1 d . . . . .
H25 H -0.038176 0.715740 0.804972 0.026 Uiso 1 1 calc R U . . .
C13 C 0.84927(19) 0.73285(15) 0.64822(12) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.906890 0.771756 0.652489 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5815(2) 0.39849(13) 0.53408(12) 0.0189(4) Uani 1 1 d . . . . .
H27 H 0.578874 0.386612 0.482965 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4326(2) 0.89484(13) 0.58648(13) 0.0205(4) Uani 1 1 d . . . . .
H7 H 0.416293 0.908051 0.535527 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4324(2) 0.95053(13) 0.64043(14) 0.0224(5) Uani 1 1 d . . . . .
H29 H 0.416483 1.001837 0.626538 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4557(2) 0.93075(13) 0.71485(14) 0.0225(5) Uani 1 1 d . . . . .
H15 H 0.454739 0.968576 0.751969 0.027 Uiso 1 1 calc R U . . .
C31 C 0.68758(19) 0.40513(13) 0.65667(13) 0.0211(5) Uani 1 1 d . . . . .
H31 H 0.758099 0.398253 0.689579 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6807(2) 0.61949(13) 0.63538(13) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.623050 0.580607 0.630219 0.026 Uiso 1 1 calc R U . . .
C33 C 0.0353(2) 0.69975(14) 0.91231(13) 0.0225(5) Uani 1 1 d . . . . .
H33 H -0.029489 0.718210 0.934282 0.027 Uiso 1 1 calc R U . . .
C17 C 0.68459(19) 0.38789(13) 0.58192(13) 0.0203(4) Uani 1 1 d . . . . .
H17 H 0.752551 0.369013 0.563729 0.024 Uiso 1 1 calc R U . . .
C35 C 0.1344(2) 0.67386(14) 0.95679(12) 0.0206(5) Uani 1 1 d . . . . .
H35 H 0.137278 0.674611 1.009198 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8737(2) 0.66347(16) 0.61897(13) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.948241 0.654369 0.603824 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7891(2) 0.60689(16) 0.61169(15) 0.0313(6) Uani 1 1 d . . . . .
H37 H 0.805241 0.559416 0.590471 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7862(3) 0.5135(2) 0.89297(17) 0.0441(8) Uani 1 1 d . . . . .
H19A H 0.769016 0.555131 0.926448 0.053 Uiso 1 1 calc R U . . .
H19B H 0.863531 0.491935 0.912544 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Cu1 2.4034(3) . ?
Cu1 P3 2.2798(5) . ?
Cu1 P1 2.2794(6) . ?
Cu1 P2 2.2807(5) . ?
S2 C16 1.717(2) . ?
S2 C26 1.7256(19) . ?
P3 C14 1.821(2) . ?
P3 C26 1.810(2) . ?
P3 C28 1.804(2) . ?
S1 C28 1.7230(19) . ?
S1 C39 1.716(2) . ?
P1 C1 1.827(2) . ?
P1 C4 1.826(2) . ?
P1 C20 1.826(2) . ?
P2 C6 1.827(2) . ?
P2 C10 1.822(2) . ?
P2 C12 1.830(2) . ?
Cl2 C19 1.757(3) . ?
Cl1 C19 1.774(4) . ?
C1 C28 1.378(3) . ?
C1 C34 1.424(3) . ?
C4 C32 1.397(3) . ?
C4 C38 1.396(3) . ?
C6 C3 1.400(3) . ?
C6 C2 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.427(3) . ?
C8 C16 1.360(3) . ?
C10 C24 1.389(3) . ?
C10 C36 1.399(3) . ?
C12 C26 1.379(3) . ?
C14 C5 1.402(3) . ?
C14 C21 1.397(3) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C20 1.393(3) . ?
C18 C30 1.390(3) . ?
C20 C22 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C15 1.395(3) . ?
C30 H30 0.9500 . ?
C30 C11 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C39 1.363(3) . ?
C36 H36 0.9500 . ?
C36 C7 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C27 1.390(3) . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C5 C35 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C25 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C13 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C33 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C9 1.377(4) . ?
C27 H27 0.9500 . ?
C27 C17 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C31 C17 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C37 1.392(3) . ?
C33 H33 0.9500 . ?
C33 C35 1.385(3) . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C37 1.388(4) . ?
C37 H37 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
P3 Cu1 Br1 119.374(17) . . ?
P3 Cu1 P2 89.575(19) . . ?
P1 Cu1 Br1 117.578(17) . . ?
P1 Cu1 P3 90.379(19) . . ?
P1 Cu1 P2 126.44(2) . . ?
P2 Cu1 Br1 108.606(17) . . ?
C16 S2 C26 92.29(10) . . ?
C14 P3 Cu1 127.91(7) . . ?
C26 P3 Cu1 104.10(6) . . ?
C26 P3 C14 107.97(9) . . ?
C28 P3 Cu1 103.91(6) . . ?
C28 P3 C14 106.02(9) . . ?
C28 P3 C26 104.94(9) . . ?
C39 S1 C28 92.02(10) . . ?
C1 P1 Cu1 103.78(7) . . ?
C4 P1 Cu1 121.13(7) . . ?
C4 P1 C1 103.38(9) . . ?
C4 P1 C20 104.02(9) . . ?
C20 P1 Cu1 119.50(7) . . ?
C20 P1 C1 102.24(9) . . ?
C6 P2 Cu1 126.17(7) . . ?
C6 P2 C12 103.13(9) . . ?
C10 P2 Cu1 114.10(7) . . ?
C10 P2 C6 102.13(9) . . ?
C10 P2 C12 104.94(9) . . ?
C12 P2 Cu1 104.21(7) . . ?
C28 C1 P1 120.13(15) . . ?
C28 C1 C34 112.46(18) . . ?
C34 C1 P1 127.38(15) . . ?
C32 C4 P1 120.33(15) . . ?
C38 C4 P1 119.82(15) . . ?
C38 C4 C32 119.23(18) . . ?
C3 C6 P2 122.74(16) . . ?
C2 C6 P2 117.94(16) . . ?
C2 C6 C3 119.32(19) . . ?
C12 C8 H8 123.5 . . ?
C16 C8 H8 123.5 . . ?
C16 C8 C12 112.91(18) . . ?
C24 C10 P2 124.80(16) . . ?
C24 C10 C36 118.94(19) . . ?
C36 C10 P2 116.25(16) . . ?
C8 C12 P2 128.11(15) . . ?
C26 C12 P2 119.41(15) . . ?
C26 C12 C8 112.41(18) . . ?
C5 C14 P3 124.77(16) . . ?
C21 C14 P3 115.81(15) . . ?
C21 C14 C5 119.41(18) . . ?
S2 C16 H16 124.2 . . ?
C8 C16 S2 111.61(16) . . ?
C8 C16 H16 124.2 . . ?
C20 C18 H18 120.0 . . ?
C30 C18 H18 120.0 . . ?
C30 C18 C20 120.0(2) . . ?
C18 C20 P1 122.58(16) . . ?
C22 C20 P1 117.72(15) . . ?
C22 C20 C18 119.62(19) . . ?
C20 C22 H22 120.1 . . ?
C23 C22 C20 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C10 C24 H24 119.8 . . ?
C10 C24 C15 120.3(2) . . ?
C15 C24 H24 119.8 . . ?
S2 C26 P3 128.08(11) . . ?
C12 C26 S2 110.78(15) . . ?
C12 C26 P3 121.09(15) . . ?
S1 C28 P3 127.55(12) . . ?
C1 C28 P3 121.36(15) . . ?
C1 C28 S1 111.07(15) . . ?
C18 C30 H30 119.8 . . ?
C11 C30 C18 120.3(2) . . ?
C11 C30 H30 119.8 . . ?
C4 C32 H32 119.9 . . ?
C31 C32 C4 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C1 C34 H34 123.7 . . ?
C39 C34 C1 112.59(19) . . ?
C39 C34 H34 123.7 . . ?
C10 C36 H36 119.7 . . ?
C7 C36 C10 120.6(2) . . ?
C7 C36 H36 119.7 . . ?
C4 C38 H38 119.9 . . ?
C27 C38 C4 120.2(2) . . ?
C27 C38 H38 119.9 . . ?
S1 C39 H39 124.1 . . ?
C34 C39 S1 111.84(16) . . ?
C34 C39 H39 124.1 . . ?
C14 C5 H5 120.0 . . ?
C35 C5 C14 120.0(2) . . ?
C35 C5 H5 120.0 . . ?
C14 C21 H21 119.9 . . ?
C25 C21 C14 120.18(19) . . ?
C25 C21 H21 119.9 . . ?
C30 C11 H11 120.1 . . ?
C23 C11 C30 119.8(2) . . ?
C23 C11 H11 120.1 . . ?
C22 C23 H23 119.8 . . ?
C11 C23 C22 120.4(2) . . ?
C11 C23 H23 119.8 . . ?
C6 C3 H3 120.1 . . ?
C13 C3 C6 119.8(2) . . ?
C13 C3 H3 120.1 . . ?
C21 C25 H25 120.1 . . ?
C21 C25 C33 119.9(2) . . ?
C33 C25 H25 120.1 . . ?
C3 C13 H13 119.7 . . ?
C9 C13 C3 120.6(2) . . ?
C9 C13 H13 119.7 . . ?
C38 C27 H27 119.8 . . ?
C17 C27 C38 120.5(2) . . ?
C17 C27 H27 119.8 . . ?
C36 C7 H7 119.9 . . ?
C36 C7 C29 120.2(2) . . ?
C29 C7 H7 119.9 . . ?
C7 C29 H29 120.2 . . ?
C7 C29 C15 119.6(2) . . ?
C15 C29 H29 120.2 . . ?
C24 C15 H15 119.9 . . ?
C29 C15 C24 120.2(2) . . ?
C29 C15 H15 119.9 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C17 120.5(2) . . ?
C17 C31 H31 119.7 . . ?
C6 C2 H2 119.9 . . ?
C6 C2 C37 120.2(2) . . ?
C37 C2 H2 119.9 . . ?
C25 C33 H33 119.9 . . ?
C35 C33 C25 120.2(2) . . ?
C35 C33 H33 119.9 . . ?
C27 C17 C31 119.43(19) . . ?
C27 C17 H17 120.3 . . ?
C31 C17 H17 120.3 . . ?
C5 C35 H35 119.8 . . ?
C33 C35 C5 120.3(2) . . ?
C33 C35 H35 119.8 . . ?
C13 C9 H9 120.1 . . ?
C13 C9 C37 119.8(2) . . ?
C37 C9 H9 120.1 . . ?
C2 C37 H37 119.9 . . ?
C9 C37 C2 120.2(2) . . ?
C9 C37 H37 119.9 . . ?
Cl2 C19 Cl1 111.96(15) . . ?
Cl2 C19 H19A 109.2 . . ?
Cl2 C19 H19B 109.2 . . ?
Cl1 C19 H19A 109.2 . . ?
Cl1 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?

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
Cu1 P3 C14 C5 -173.55(14) . . . . ?
Cu1 P3 C14 C21 7.2(2) . . . . ?
Cu1 P3 C26 S2 -167.68(11) . . . . ?
Cu1 P3 C26 C12 9.55(18) . . . . ?
Cu1 P3 C28 S1 176.33(11) . . . . ?
Cu1 P3 C28 C1 -5.47(18) . . . . ?
Cu1 P1 C1 C28 3.77(17) . . . . ?
Cu1 P1 C1 C34 -178.25(17) . . . . ?
Cu1 P1 C4 C32 79.25(18) . . . . ?
Cu1 P1 C4 C38 -91.69(17) . . . . ?
Cu1 P1 C20 C18 170.14(14) . . . . ?
Cu1 P1 C20 C22 -13.15(19) . . . . ?
Cu1 P2 C6 C3 166.67(14) . . . . ?
Cu1 P2 C6 C2 -14.0(2) . . . . ?
Cu1 P2 C10 C24 108.97(17) . . . . ?
Cu1 P2 C10 C36 -69.66(16) . . . . ?
Cu1 P2 C12 C8 168.54(17) . . . . ?
Cu1 P2 C12 C26 -8.11(17) . . . . ?
P3 C14 C5 C35 179.47(17) . . . . ?
P3 C14 C21 C25 179.54(17) . . . . ?
P1 C1 C28 P3 1.2(2) . . . . ?
P1 C1 C28 S1 179.66(10) . . . . ?
P1 C1 C34 C39 -179.05(16) . . . . ?
P1 C4 C32 C31 -170.47(17) . . . . ?
P1 C4 C38 C27 171.12(16) . . . . ?
P1 C20 C22 C23 -176.58(16) . . . . ?
P2 C6 C3 C13 176.68(17) . . . . ?
P2 C6 C2 C37 -177.2(2) . . . . ?
P2 C10 C24 C15 179.34(17) . . . . ?
P2 C10 C36 C7 -178.88(16) . . . . ?
P2 C12 C26 S2 176.67(10) . . . . ?
P2 C12 C26 P3 -1.0(2) . . . . ?
C1 P1 C4 C32 -36.20(19) . . . . ?
C1 P1 C4 C38 152.87(16) . . . . ?
C1 P1 C20 C18 -76.12(18) . . . . ?
C1 P1 C20 C22 100.59(17) . . . . ?
C1 C34 C39 S1 0.1(2) . . . . ?
C4 P1 C1 C28 131.04(16) . . . . ?
C4 P1 C1 C34 -51.0(2) . . . . ?
C4 P1 C20 C18 31.24(19) . . . . ?
C4 P1 C20 C22 -152.05(16) . . . . ?
C4 C32 C31 C17 -0.8(3) . . . . ?
C4 C38 C27 C17 -0.5(3) . . . . ?
C6 P2 C10 C24 -111.78(18) . . . . ?
C6 P2 C10 C36 69.58(17) . . . . ?
C6 P2 C12 C8 35.4(2) . . . . ?
C6 P2 C12 C26 -141.29(16) . . . . ?
C6 C3 C13 C9 1.1(3) . . . . ?
C6 C2 C37 C9 -0.1(4) . . . . ?
C8 C12 C26 S2 -0.5(2) . . . . ?
C8 C12 C26 P3 -178.15(14) . . . . ?
C10 P2 C6 C3 34.3(2) . . . . ?
C10 P2 C6 C2 -146.42(17) . . . . ?
C10 P2 C12 C8 -71.2(2) . . . . ?
C10 P2 C12 C26 112.13(17) . . . . ?
C10 C24 C15 C29 0.5(3) . . . . ?
C10 C36 C7 C29 -1.2(3) . . . . ?
C12 P2 C6 C3 -74.46(19) . . . . ?
C12 P2 C6 C2 104.87(18) . . . . ?
C12 P2 C10 C24 -4.5(2) . . . . ?
C12 P2 C10 C36 176.90(15) . . . . ?
C12 C8 C16 S2 0.7(2) . . . . ?
C14 P3 C26 S2 53.96(16) . . . . ?
C14 P3 C26 C12 -128.82(17) . . . . ?
C14 P3 C28 S1 -46.82(16) . . . . ?
C14 P3 C28 C1 131.39(17) . . . . ?
C14 C5 C35 C33 1.2(3) . . . . ?
C14 C21 C25 C33 1.0(3) . . . . ?
C16 S2 C26 P3 178.19(14) . . . . ?
C16 S2 C26 C12 0.73(16) . . . . ?
C16 C8 C12 P2 -176.96(16) . . . . ?
C16 C8 C12 C26 -0.1(3) . . . . ?
C18 C20 C22 C23 0.2(3) . . . . ?
C18 C30 C11 C23 0.4(3) . . . . ?
C20 P1 C1 C28 -121.11(17) . . . . ?
C20 P1 C1 C34 56.9(2) . . . . ?
C20 P1 C4 C32 -142.70(17) . . . . ?
C20 P1 C4 C38 46.37(18) . . . . ?
C20 C18 C30 C11 -1.1(3) . . . . ?
C20 C22 C23 C11 -1.0(3) . . . . ?
C24 C10 C36 C7 2.4(3) . . . . ?
C26 S2 C16 C8 -0.81(17) . . . . ?
C26 P3 C14 C5 -48.3(2) . . . . ?
C26 P3 C14 C21 132.41(16) . . . . ?
C26 P3 C28 S1 67.32(15) . . . . ?
C26 P3 C28 C1 -114.48(17) . . . . ?
C28 P3 C14 C5 63.73(19) . . . . ?
C28 P3 C14 C21 -115.55(16) . . . . ?
C28 P3 C26 S2 -58.80(15) . . . . ?
C28 P3 C26 C12 118.43(17) . . . . ?
C28 S1 C39 C34 0.63(18) . . . . ?
C28 C1 C34 C39 -0.9(3) . . . . ?
C30 C18 C20 P1 177.46(16) . . . . ?
C30 C18 C20 C22 0.8(3) . . . . ?
C30 C11 C23 C22 0.7(3) . . . . ?
C32 C4 C38 C27 0.1(3) . . . . ?
C32 C31 C17 C27 0.4(3) . . . . ?
C34 C1 C28 P3 -177.08(14) . . . . ?
C34 C1 C28 S1 1.4(2) . . . . ?
C36 C10 C24 C15 -2.1(3) . . . . ?
C36 C7 C29 C15 -0.4(3) . . . . ?
C38 C4 C32 C31 0.5(3) . . . . ?
C38 C27 C17 C31 0.2(3) . . . . ?
C39 S1 C28 P3 177.20(15) . . . . ?
C39 S1 C28 C1 -1.16(16) . . . . ?
C5 C14 C21 C25 0.2(3) . . . . ?
C21 C14 C5 C35 -1.3(3) . . . . ?
C21 C25 C33 C35 -1.1(4) . . . . ?
C3 C6 C2 C37 2.1(3) . . . . ?
C3 C13 C9 C37 0.9(4) . . . . ?
C25 C33 C35 C5 0.0(4) . . . . ?
C13 C9 C37 C2 -1.4(4) . . . . ?
C7 C29 C15 C24 0.7(3) . . . . ?
C2 C6 C3 C13 -2.6(3) . . . . ?

_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 2.439
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyl-tms-br
_database_code_depnum_ccdc_archive 'CCDC 2285432'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H45 Br Cu P3 S2 Si2'
_chemical_formula_sum            'C44 H45 Br Cu P3 S2 Si2'
_chemical_formula_weight         930.46
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.61390(10)
_cell_length_b                   13.11040(10)
_cell_length_c                   14.72280(10)
_cell_angle_alpha                97.2300(10)
_cell_angle_beta                 99.9810(10)
_cell_angle_gamma                107.0170(10)
_cell_volume                     2252.26(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22227
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3710
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.613
_diffrn_reflns_theta_min         3.103
_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 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -59.00   0.50    0.05    --  -47.70 141.00-158.00   52
  2  ω   -113.00 -75.00   0.50    0.05    --  -47.70-129.00 -44.00   76
  3  ω   -103.00 -70.00   0.50    0.05    --  -47.70-141.00 143.00   66
  4  ω    -87.00 -61.00   0.50    0.05    --  -47.70 129.00  29.00   52
  5  ω     49.00  76.00   0.50    0.05    --   47.70-129.00 -44.00   54
  6  ω     50.00 104.00   0.50    0.05    --   47.70-141.00 143.00  108
  7  ω    -76.00 -51.00   0.50    0.09    --  -86.25 129.00  29.00   50
  8  ω   -110.00 -85.00   0.50    0.09    --  -86.25-141.00 143.00   50
  9  ω   -151.00-106.00   0.50    0.09    --  -86.25-129.00 -44.00   90
 10  ω    -91.00 -59.00   0.50    0.09    --  -86.25 141.00-158.00   64
 11  ω     43.00 122.00   0.50    0.09    --  106.49-141.00 143.00  158
 12  ω     93.00 175.00   0.50    0.09    --  106.49 129.00  29.00  164
 13  ω     85.00 112.00   0.50    0.09    --  106.49-129.00 -44.00   54
 14  ω    104.00 129.00   0.50    0.09    --  106.49 141.00-158.00   50
 15  ω   -118.00 -25.00   0.50    0.05    --  -47.70 -77.00-150.00  186
 16  ω    -42.00  25.00   0.50    0.05    --  -47.70  37.00 -30.00  134
 17  ω   -116.00 -75.00   0.50    0.05    --  -47.70-125.00-120.00   82
 18  ω     -7.00  26.00   0.50    0.05    --   47.70 -19.00  30.00   66
 19  ω    -27.00  26.00   0.50    0.05    --   47.70 -19.00 -30.00  106
 20  ω    -24.00  25.00   0.50    0.05    --   47.70 -19.00-150.00   98
 21  ω   -145.00-118.00   0.50    0.09    --  -86.25 -77.00-180.00   54
 22  ω   -159.00-110.00   0.50    0.09    --  -86.25 -30.00   0.00   98
 23  ω   -108.00 -73.00   0.50    0.09    --  -86.25 -77.00-180.00   70
 24  ω     43.00 111.00   0.50    0.09    --  106.49-125.00  60.00  136
 25  ω     76.00 104.00   0.50    0.09    --  106.49 -94.00 -60.00   56
 26  ω     36.00  63.00   0.50    0.09    --  106.49 -94.00-120.00   54
 27  ω     94.00 172.00   0.50    0.09    --  106.49  45.00-180.00  156
 28  ω     36.00  62.00   0.50    0.09    --  106.49 -61.00-180.00   52
 29  ω     96.00 127.00   0.50    0.09    --  106.49 125.00-120.00   62
 30  ω    110.00 178.00   0.50    0.09    --  106.49  30.00-150.00  136
 31  ω     35.00  71.00   0.50    0.09    --  106.49 -61.00  30.00   72
 32  ω     34.00  67.00   0.50    0.09    --  106.49-125.00  90.00   66
 33  ω    122.00 170.00   0.50    0.09    --  106.49  15.00 -60.00   96
 34  ω     95.00 177.00   0.50    0.09    --  106.49  45.00 120.00  164
 35  ω     77.00 110.00   0.50    0.09    --  106.49-125.00  90.00   66
 36  ω     93.00 119.00   0.50    0.09    --  106.49  15.00 -60.00   52
 37  ω     39.00 105.00   0.50    0.09    --  106.49-101.00 148.12  132
 38  ω     44.00 107.00   0.50    0.09    --  106.49-106.00-148.37  126
 39  ω     35.00  68.00   0.50    0.09    --  106.49 -61.00 120.00   66
 40  ω     38.00  71.00   0.50    0.09    --  106.49-125.00  30.00   66
 41  ω     74.00 111.00   0.50    0.09    --  106.49-125.00  30.00   74
 42  ω     47.00 111.00   0.50    0.09    --  106.49-125.00 -30.00  128
 43  ω     43.00  68.00   0.50    0.09    --  106.49 -61.00 -30.00   50
 44  ω    123.00 149.00   0.50    0.09    --  106.49 125.00-180.00   52
 45  ω     44.00  70.00   0.50    0.09    --  106.49 -61.00-150.00   52
 46  ω     41.00 101.00   0.50    0.09    --  106.49 -94.00 150.00  120
 47  ω     38.00  77.00   0.50    0.09    --  106.49 -77.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0327479000
_diffrn_orient_matrix_UB_12      0.0091180000
_diffrn_orient_matrix_UB_13      0.1071961000
_diffrn_orient_matrix_UB_21      -0.0181065000
_diffrn_orient_matrix_UB_22      -0.1228328000
_diffrn_orient_matrix_UB_23      -0.0135776000
_diffrn_orient_matrix_UB_31      0.1255195000
_diffrn_orient_matrix_UB_32      0.0219213000
_diffrn_orient_matrix_UB_33      -0.0049207000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8575
_reflns_number_total             9125
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+1.1903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C24(H24), C26(H26), C28(H28), C32(H32), C34(H34),
 C36(H36), C38(H38), C40(H40), C42(H42), C11(H11), C23(H23), C3(H3), C25(H25),
 C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33),
 C35(H35), C9(H9), C37(H37), C19(H19)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C39(H39A,H39B,H39C), C5(H5A,H5B,H5C), C41(H41A,H41B,
 H41C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.30241(2) 1.09449(2) 0.70755(2) 0.02072(6) Uani 1 1 d . . . . .
Cu1 Cu 0.30253(2) 0.91946(2) 0.73458(2) 0.01369(7) Uani 1 1 d . . . . .
S2 S 0.19859(3) 0.62625(3) 0.45862(3) 0.01489(9) Uani 1 1 d . . . . .
S1 S 0.09865(4) 0.53404(3) 0.68649(3) 0.01584(9) Uani 1 1 d . . . . .
P2 P 0.16789(3) 0.76956(3) 0.63612(3) 0.01172(9) Uani 1 1 d . . . . .
P3 P 0.43987(3) 0.85198(3) 0.69400(3) 0.01265(9) Uani 1 1 d . . . . .
P1 P 0.22348(3) 0.85443(3) 0.85523(3) 0.01292(9) Uani 1 1 d . . . . .
Si1 Si 0.09591(4) 0.38085(4) 0.83315(4) 0.01957(11) Uani 1 1 d . . . . .
Si2 Si 0.35791(4) 0.54808(4) 0.34158(4) 0.01974(11) Uani 1 1 d . . . . .
C1 C 0.36559(14) 0.74702(14) 0.59011(12) 0.0141(3) Uani 1 1 d . . . . .
C4 C 0.56444(14) 0.93051(15) 0.65672(12) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.03219(14) 0.75449(14) 0.56048(12) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.17015(13) 0.70822(14) 0.80986(12) 0.0133(3) Uani 1 1 d . . . . .
C10 C 0.49631(14) 0.78055(15) 0.77919(13) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.24862(14) 0.71668(14) 0.56356(12) 0.0136(3) Uani 1 1 d . . . . .
C14 C -0.05548(15) 0.65659(15) 0.52659(13) 0.0183(4) Uani 1 1 d . . . . .
H14 H -0.045844 0.591057 0.541734 0.022 Uiso 1 1 calc R U . . .
C16 C 0.28767(14) 0.85996(14) 0.97742(12) 0.0149(3) Uani 1 1 d . . . . .
C18 C 0.14196(13) 0.67351(14) 0.71390(12) 0.0134(3) Uani 1 1 d . . . . .
C20 C -0.01028(16) 0.80798(16) 0.85723(15) 0.0241(4) Uani 1 1 d . . . . .
H20 H -0.014996 0.733732 0.851884 0.029 Uiso 1 1 calc R U . . .
C22 C 0.33308(15) 0.62641(15) 0.44801(13) 0.0168(3) Uani 1 1 d . . . . .
C24 C 0.41224(15) 0.69466(15) 0.52409(13) 0.0165(3) Uani 1 1 d . . . . .
H24 H 0.491445 0.705963 0.531985 0.020 Uiso 1 1 calc R U . . .
C26 C 0.22790(15) 0.84852(15) 1.04862(13) 0.0188(4) Uani 1 1 d . . . . .
H26 H 0.149886 0.843459 1.035978 0.023 Uiso 1 1 calc R U . . .
C28 C 0.15570(14) 0.62049(15) 0.85972(13) 0.0158(3) Uani 1 1 d . . . . .
H28 H 0.170840 0.630635 0.926306 0.019 Uiso 1 1 calc R U . . .
C30 C 0.11780(15) 0.51972(15) 0.80251(12) 0.0168(3) Uani 1 1 d . . . . .
C32 C -0.17141(15) 0.74953(17) 0.44756(14) 0.0213(4) Uani 1 1 d . . . . .
H32 H -0.240589 0.747700 0.408545 0.026 Uiso 1 1 calc R U . . .
C34 C 0.44246(16) 0.67154(16) 0.77899(14) 0.0211(4) Uani 1 1 d . . . . .
H34 H 0.379871 0.630060 0.729302 0.025 Uiso 1 1 calc R U . . .
C36 C 0.58815(15) 0.84076(17) 0.85335(13) 0.0208(4) Uani 1 1 d . . . . .
H36 H 0.624781 0.915572 0.854732 0.025 Uiso 1 1 calc R U . . .
C38 C 0.66356(16) 0.90122(16) 0.66141(14) 0.0215(4) Uani 1 1 d . . . . .
H38 H 0.668289 0.838403 0.685504 0.026 Uiso 1 1 calc R U . . .
C40 C 0.55794(15) 1.02159(16) 0.62042(13) 0.0189(4) Uani 1 1 d . . . . .
H40 H 0.490719 1.041168 0.616628 0.023 Uiso 1 1 calc R U . . .
C42 C 0.64961(17) 1.08471(17) 0.58941(14) 0.0250(4) Uani 1 1 d . . . . .
H42 H 0.644970 1.147245 0.564793 0.030 Uiso 1 1 calc R U . . .
C44 C 0.09340(14) 0.88708(15) 0.86086(12) 0.0155(3) Uani 1 1 d . . . . .
C11 C 0.01674(16) 0.85044(16) 0.53891(15) 0.0223(4) Uani 1 1 d . . . . .
H11 H 0.075362 0.917837 0.563418 0.027 Uiso 1 1 calc R U . . .
C23 C 0.28189(17) 0.84448(17) 1.13808(14) 0.0235(4) Uani 1 1 d . . . . .
H23 H 0.241152 0.837884 1.186765 0.028 Uiso 1 1 calc R U . . .
C3 C 0.09854(16) 0.99526(16) 0.86707(14) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.168119 1.049145 0.867640 0.026 Uiso 1 1 calc R U . . .
C25 C 0.48005(19) 0.62307(18) 0.85142(16) 0.0293(4) Uani 1 1 d . . . . .
H25 H 0.442762 0.548688 0.851229 0.035 Uiso 1 1 calc R U . . .
C13 C 0.75477(17) 0.96460(18) 0.63064(15) 0.0269(4) Uani 1 1 d . . . . .
H13 H 0.822192 0.945382 0.634266 0.032 Uiso 1 1 calc R U . . .
C27 C -0.15731(15) 0.65452(16) 0.47053(14) 0.0202(4) Uani 1 1 d . . . . .
H27 H -0.217277 0.587652 0.447985 0.024 Uiso 1 1 calc R U . . .
C7 C 0.74754(17) 1.05573(18) 0.59468(14) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.809966 1.098560 0.573538 0.032 Uiso 1 1 calc R U . . .
C29 C -0.09990(17) 0.94620(19) 0.86899(16) 0.0285(5) Uani 1 1 d . . . . .
H29 H -0.165798 0.966522 0.871829 0.034 Uiso 1 1 calc R U . . .
C15 C 0.45554(17) 0.8632(2) 1.08646(15) 0.0309(5) Uani 1 1 d . . . . .
H15 H 0.533489 0.867996 1.099264 0.037 Uiso 1 1 calc R U . . .
C31 C 0.62564(17) 0.79142(19) 0.92468(15) 0.0267(4) Uani 1 1 d . . . . .
H31 H 0.688590 0.832283 0.974292 0.032 Uiso 1 1 calc R U . . .
C2 C 0.00256(18) 1.02468(17) 0.87241(15) 0.0263(4) Uani 1 1 d . . . . .
H2 H 0.007049 1.098915 0.878426 0.032 Uiso 1 1 calc R U . . .
C33 C 0.57173(19) 0.6830(2) 0.92383(16) 0.0321(5) Uani 1 1 d . . . . .
H33 H 0.597518 0.649527 0.972913 0.038 Uiso 1 1 calc R U . . .
C17 C -0.01575(17) 0.28054(16) 0.73750(15) 0.0260(4) Uani 1 1 d . . . . .
H17A H -0.086603 0.298236 0.732101 0.039 Uiso 1 1 calc R U . . .
H17B H -0.028471 0.207521 0.751935 0.039 Uiso 1 1 calc R U . . .
H17C H 0.008993 0.282988 0.678047 0.039 Uiso 1 1 calc R U . . .
C35 C 0.40249(17) 0.86930(19) 0.99722(14) 0.0266(4) Uani 1 1 d . . . . .
H35 H 0.444667 0.879880 0.949677 0.032 Uiso 1 1 calc R U . . .
C9 C 0.39566(18) 0.85010(17) 1.15641(14) 0.0257(4) Uani 1 1 d . . . . .
H9 H 0.431973 0.844936 1.217027 0.031 Uiso 1 1 calc R U . . .
C37 C -0.10629(17) 0.83818(19) 0.86145(17) 0.0307(5) Uani 1 1 d . . . . .
H37 H -0.176659 0.784473 0.859143 0.037 Uiso 1 1 calc R U . . .
C19 C -0.08459(17) 0.84751(17) 0.48146(16) 0.0263(4) Uani 1 1 d . . . . .
H19 H -0.094269 0.912689 0.465458 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3286(2) 0.40292(18) 0.35076(18) 0.0347(5) Uani 1 1 d . . . . .
H39A H 0.348177 0.364694 0.297800 0.052 Uiso 1 1 calc R U . . .
H39B H 0.247797 0.370005 0.349545 0.052 Uiso 1 1 calc R U . . .
H39C H 0.374471 0.397427 0.409775 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2326(2) 0.35082(19) 0.8415(2) 0.0391(6) Uani 1 1 d . . . . .
H5A H 0.255688 0.353485 0.781345 0.059 Uiso 1 1 calc R U . . .
H5B H 0.222523 0.278277 0.856393 0.059 Uiso 1 1 calc R U . . .
H5C H 0.291488 0.404916 0.891024 0.059 Uiso 1 1 calc R U . . .
C41 C 0.0536(3) 0.3824(2) 0.94818(17) 0.0424(6) Uani 1 1 d . . . . .
H41A H 0.108521 0.443571 0.994418 0.064 Uiso 1 1 calc R U . . .
H41B H 0.052343 0.314257 0.969546 0.064 Uiso 1 1 calc R U . . .
H41C H -0.022169 0.390069 0.941162 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5101(2) 0.6107(2) 0.3393(2) 0.0431(7) Uani 1 1 d . . . . .
H21A H 0.558463 0.599466 0.394292 0.065 Uiso 1 1 calc R U . . .
H21B H 0.526441 0.688784 0.340496 0.065 Uiso 1 1 calc R U . . .
H21C H 0.525608 0.576974 0.281981 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2599(3) 0.5586(2) 0.23548(17) 0.0442(6) Uani 1 1 d . . . . .
H43A H 0.271955 0.518499 0.179440 0.066 Uiso 1 1 calc R U . . .
H43B H 0.275251 0.635064 0.230253 0.066 Uiso 1 1 calc R U . . .
H43C H 0.181061 0.527629 0.240924 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Cu1 2.3782(3) . ?
Cu1 P2 2.3073(5) . ?
Cu1 P3 2.2944(5) . ?
Cu1 P1 2.3182(5) . ?
S2 C12 1.7188(18) . ?
S2 C22 1.7299(18) . ?
S1 C18 1.7199(18) . ?
S1 C30 1.7249(18) . ?
P2 C6 1.8152(17) . ?
P2 C12 1.8064(18) . ?
P2 C18 1.8043(18) . ?
P3 C1 1.8247(18) . ?
P3 C4 1.8234(18) . ?
P3 C10 1.8257(19) . ?
P1 C8 1.8277(18) . ?
P1 C16 1.8234(18) . ?
P1 C44 1.8253(17) . ?
Si1 C30 1.8841(19) . ?
Si1 C17 1.860(2) . ?
Si1 C5 1.866(2) . ?
Si1 C41 1.861(2) . ?
Si2 C22 1.8872(19) . ?
Si2 C39 1.857(2) . ?
Si2 C21 1.863(2) . ?
Si2 C43 1.863(3) . ?
C1 C12 1.380(2) . ?
C1 C24 1.424(2) . ?
C4 C38 1.405(3) . ?
C4 C40 1.386(3) . ?
C6 C14 1.391(2) . ?
C6 C11 1.394(3) . ?
C8 C18 1.378(2) . ?
C8 C28 1.425(2) . ?
C10 C34 1.391(3) . ?
C10 C36 1.402(3) . ?
C14 H14 0.9500 . ?
C14 C27 1.392(3) . ?
C16 C26 1.392(3) . ?
C16 C35 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C44 1.399(3) . ?
C20 C37 1.389(3) . ?
C22 C24 1.374(3) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C23 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C30 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C27 1.383(3) . ?
C32 C19 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C25 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C31 1.387(3) . ?
C38 H38 0.9500 . ?
C38 C13 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C42 1.396(3) . ?
C42 H42 0.9500 . ?
C42 C7 1.387(3) . ?
C44 C3 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C19 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C9 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C33 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C7 1.387(3) . ?
C27 H27 0.9500 . ?
C7 H7 0.9500 . ?
C29 H29 0.9500 . ?
C29 C2 1.385(3) . ?
C29 C37 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C35 1.391(3) . ?
C15 C9 1.378(3) . ?
C31 H31 0.9500 . ?
C31 C33 1.382(3) . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
P2 Cu1 Br1 118.138(16) . . ?
P2 Cu1 P1 86.217(17) . . ?
P3 Cu1 Br1 119.792(16) . . ?
P3 Cu1 P2 88.166(17) . . ?
P3 Cu1 P1 116.384(18) . . ?
P1 Cu1 Br1 118.336(16) . . ?
C12 S2 C22 93.31(8) . . ?
C18 S1 C30 93.55(9) . . ?
C6 P2 Cu1 131.18(6) . . ?
C12 P2 Cu1 103.50(6) . . ?
C12 P2 C6 106.82(8) . . ?
C18 P2 Cu1 101.99(6) . . ?
C18 P2 C6 107.55(8) . . ?
C18 P2 C12 102.52(8) . . ?
C1 P3 Cu1 104.55(6) . . ?
C1 P3 C10 104.56(8) . . ?
C4 P3 Cu1 124.47(6) . . ?
C4 P3 C1 102.21(8) . . ?
C4 P3 C10 104.24(8) . . ?
C10 P3 Cu1 114.51(6) . . ?
C8 P1 Cu1 101.43(6) . . ?
C16 P1 Cu1 131.26(6) . . ?
C16 P1 C8 101.66(8) . . ?
C16 P1 C44 104.14(8) . . ?
C44 P1 Cu1 111.73(6) . . ?
C44 P1 C8 102.69(8) . . ?
C17 Si1 C30 108.05(9) . . ?
C17 Si1 C5 109.89(11) . . ?
C17 Si1 C41 111.89(11) . . ?
C5 Si1 C30 108.31(10) . . ?
C41 Si1 C30 108.32(10) . . ?
C41 Si1 C5 110.26(14) . . ?
C39 Si2 C22 110.46(10) . . ?
C39 Si2 C21 110.09(12) . . ?
C39 Si2 C43 109.20(13) . . ?
C21 Si2 C22 106.40(9) . . ?
C21 Si2 C43 112.24(14) . . ?
C43 Si2 C22 108.41(10) . . ?
C12 C1 P3 119.11(13) . . ?
C12 C1 C24 111.93(16) . . ?
C24 C1 P3 128.74(13) . . ?
C38 C4 P3 123.02(15) . . ?
C40 C4 P3 117.30(13) . . ?
C40 C4 C38 119.67(17) . . ?
C14 C6 P2 124.80(14) . . ?
C14 C6 C11 119.55(16) . . ?
C11 C6 P2 115.61(13) . . ?
C18 C8 P1 117.97(13) . . ?
C18 C8 C28 112.60(16) . . ?
C28 C8 P1 129.39(14) . . ?
C34 C10 P3 121.75(14) . . ?
C34 C10 C36 119.18(17) . . ?
C36 C10 P3 118.60(14) . . ?
S2 C12 P2 128.12(10) . . ?
C1 C12 S2 110.93(13) . . ?
C1 C12 P2 120.94(13) . . ?
C6 C14 H14 120.0 . . ?
C6 C14 C27 120.09(17) . . ?
C27 C14 H14 120.0 . . ?
C26 C16 P1 124.25(13) . . ?
C26 C16 C35 119.35(17) . . ?
C35 C16 P1 116.26(14) . . ?
S1 C18 P2 128.41(10) . . ?
C8 C18 S1 110.41(13) . . ?
C8 C18 P2 120.74(13) . . ?
C44 C20 H20 120.1 . . ?
C37 C20 H20 120.1 . . ?
C37 C20 C44 119.88(19) . . ?
S2 C22 Si2 122.06(10) . . ?
C24 C22 S2 109.43(13) . . ?
C24 C22 Si2 128.42(14) . . ?
C1 C24 H24 122.8 . . ?
C22 C24 C1 114.40(16) . . ?
C22 C24 H24 122.8 . . ?
C16 C26 H26 119.9 . . ?
C23 C26 C16 120.24(17) . . ?
C23 C26 H26 119.9 . . ?
C8 C28 H28 123.1 . . ?
C30 C28 C8 113.79(16) . . ?
C30 C28 H28 123.1 . . ?
S1 C30 Si1 119.98(10) . . ?
C28 C30 S1 109.65(14) . . ?
C28 C30 Si1 130.23(14) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C19 120.03(17) . . ?
C19 C32 H32 120.0 . . ?
C10 C34 H34 119.9 . . ?
C10 C34 C25 120.15(19) . . ?
C25 C34 H34 119.9 . . ?
C10 C36 H36 119.9 . . ?
C31 C36 C10 120.21(19) . . ?
C31 C36 H36 119.9 . . ?
C4 C38 H38 120.1 . . ?
C13 C38 C4 119.71(19) . . ?
C13 C38 H38 120.1 . . ?
C4 C40 H40 119.8 . . ?
C4 C40 C42 120.36(18) . . ?
C42 C40 H40 119.8 . . ?
C40 C42 H42 120.1 . . ?
C7 C42 C40 119.7(2) . . ?
C7 C42 H42 120.1 . . ?
C20 C44 P1 122.74(14) . . ?
C3 C44 P1 117.85(14) . . ?
C3 C44 C20 119.40(17) . . ?
C6 C11 H11 120.0 . . ?
C19 C11 C6 120.01(18) . . ?
C19 C11 H11 120.0 . . ?
C26 C23 H23 120.0 . . ?
C26 C23 C9 120.00(18) . . ?
C9 C23 H23 120.0 . . ?
C44 C3 H3 119.9 . . ?
C2 C3 C44 120.24(18) . . ?
C2 C3 H3 119.9 . . ?
C34 C25 H25 119.9 . . ?
C33 C25 C34 120.2(2) . . ?
C33 C25 H25 119.9 . . ?
C38 C13 H13 119.9 . . ?
C7 C13 C38 120.17(19) . . ?
C7 C13 H13 119.9 . . ?
C14 C27 H27 119.9 . . ?
C32 C27 C14 120.19(17) . . ?
C32 C27 H27 119.9 . . ?
C42 C7 H7 119.8 . . ?
C13 C7 C42 120.36(18) . . ?
C13 C7 H7 119.8 . . ?
C2 C29 H29 120.0 . . ?
C37 C29 H29 120.0 . . ?
C37 C29 C2 120.00(18) . . ?
C35 C15 H15 119.8 . . ?
C9 C15 H15 119.8 . . ?
C9 C15 C35 120.36(19) . . ?
C36 C31 H31 119.9 . . ?
C33 C31 C36 120.21(19) . . ?
C33 C31 H31 119.9 . . ?
C3 C2 H2 119.9 . . ?
C29 C2 C3 120.19(19) . . ?
C29 C2 H2 119.9 . . ?
C25 C33 H33 120.0 . . ?
C31 C33 C25 120.0(2) . . ?
C31 C33 H33 120.0 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C35 H35 119.9 . . ?
C15 C35 C16 120.12(18) . . ?
C15 C35 H35 119.9 . . ?
C23 C9 H9 120.1 . . ?
C15 C9 C23 119.87(19) . . ?
C15 C9 H9 120.1 . . ?
C20 C37 H37 119.9 . . ?
C29 C37 C20 120.27(19) . . ?
C29 C37 H37 119.9 . . ?
C32 C19 C11 120.09(18) . . ?
C32 C19 H19 120.0 . . ?
C11 C19 H19 120.0 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
Cu1 P2 C6 C14 -159.72(13) . . . . ?
Cu1 P2 C6 C11 18.13(18) . . . . ?
Cu1 P2 C12 S2 -163.32(10) . . . . ?
Cu1 P2 C12 C1 17.36(16) . . . . ?
Cu1 P2 C18 S1 -151.84(10) . . . . ?
Cu1 P2 C18 C8 19.78(14) . . . . ?
Cu1 P3 C1 C12 -8.76(15) . . . . ?
Cu1 P3 C1 C24 165.34(16) . . . . ?
Cu1 P3 C4 C38 158.75(13) . . . . ?
Cu1 P3 C4 C40 -22.70(17) . . . . ?
Cu1 P3 C10 C34 84.52(16) . . . . ?
Cu1 P3 C10 C36 -87.54(14) . . . . ?
Cu1 P1 C8 C18 -26.72(14) . . . . ?
Cu1 P1 C8 C28 150.99(15) . . . . ?
Cu1 P1 C16 C26 158.99(13) . . . . ?
Cu1 P1 C16 C35 -25.28(19) . . . . ?
Cu1 P1 C44 C20 124.48(16) . . . . ?
Cu1 P1 C44 C3 -54.16(16) . . . . ?
S2 C22 C24 C1 -0.4(2) . . . . ?
P2 C6 C14 C27 178.60(15) . . . . ?
P2 C6 C11 C19 -179.92(17) . . . . ?
P3 C1 C12 S2 174.53(9) . . . . ?
P3 C1 C12 P2 -6.0(2) . . . . ?
P3 C1 C24 C22 -173.85(14) . . . . ?
P3 C4 C38 C13 179.27(15) . . . . ?
P3 C4 C40 C42 -179.19(14) . . . . ?
P3 C10 C34 C25 -172.39(16) . . . . ?
P3 C10 C36 C31 173.28(15) . . . . ?
P1 C8 C18 S1 177.91(8) . . . . ?
P1 C8 C18 P2 4.90(19) . . . . ?
P1 C8 C28 C30 -177.27(13) . . . . ?
P1 C16 C26 C23 174.43(15) . . . . ?
P1 C16 C35 C15 -173.57(18) . . . . ?
P1 C44 C3 C2 -179.40(16) . . . . ?
Si2 C22 C24 C1 176.09(14) . . . . ?
C1 P3 C4 C38 -83.84(17) . . . . ?
C1 P3 C4 C40 94.71(15) . . . . ?
C1 P3 C10 C34 -29.29(17) . . . . ?
C1 P3 C10 C36 158.65(14) . . . . ?
C4 P3 C1 C12 -139.64(15) . . . . ?
C4 P3 C1 C24 34.46(19) . . . . ?
C4 P3 C10 C34 -136.23(15) . . . . ?
C4 P3 C10 C36 51.71(16) . . . . ?
C4 C38 C13 C7 -0.6(3) . . . . ?
C4 C40 C42 C7 0.2(3) . . . . ?
C6 P2 C12 S2 -22.05(15) . . . . ?
C6 P2 C12 C1 158.63(14) . . . . ?
C6 P2 C18 S1 67.52(13) . . . . ?
C6 P2 C18 C8 -120.85(14) . . . . ?
C6 C14 C27 C32 0.6(3) . . . . ?
C6 C11 C19 C32 1.6(3) . . . . ?
C8 P1 C16 C26 -84.25(17) . . . . ?
C8 P1 C16 C35 91.47(16) . . . . ?
C8 P1 C44 C20 16.52(18) . . . . ?
C8 P1 C44 C3 -162.12(15) . . . . ?
C8 C28 C30 S1 -0.63(19) . . . . ?
C8 C28 C30 Si1 174.99(13) . . . . ?
C10 P3 C1 C12 111.92(15) . . . . ?
C10 P3 C1 C24 -73.97(18) . . . . ?
C10 P3 C4 C38 24.85(17) . . . . ?
C10 P3 C4 C40 -156.61(14) . . . . ?
C10 C34 C25 C33 -0.4(3) . . . . ?
C10 C36 C31 C33 -0.9(3) . . . . ?
C12 S2 C22 Si2 -176.67(12) . . . . ?
C12 S2 C22 C24 0.08(15) . . . . ?
C12 P2 C6 C14 74.22(17) . . . . ?
C12 P2 C6 C11 -107.93(15) . . . . ?
C12 P2 C18 S1 -44.88(13) . . . . ?
C12 P2 C18 C8 126.74(14) . . . . ?
C12 C1 C24 C22 0.6(2) . . . . ?
C14 C6 C11 C19 -1.9(3) . . . . ?
C16 P1 C8 C18 -163.50(13) . . . . ?
C16 P1 C8 C28 14.20(17) . . . . ?
C16 P1 C44 C20 -89.16(17) . . . . ?
C16 P1 C44 C3 92.20(16) . . . . ?
C16 C26 C23 C9 -1.0(3) . . . . ?
C18 S1 C30 Si1 -175.69(11) . . . . ?
C18 S1 C30 C28 0.45(14) . . . . ?
C18 P2 C6 C14 -35.24(18) . . . . ?
C18 P2 C6 C11 142.61(15) . . . . ?
C18 P2 C12 S2 90.89(13) . . . . ?
C18 P2 C12 C1 -88.43(15) . . . . ?
C18 C8 C28 C30 0.5(2) . . . . ?
C20 C44 C3 C2 1.9(3) . . . . ?
C22 S2 C12 P2 -179.12(13) . . . . ?
C22 S2 C12 C1 0.26(14) . . . . ?
C24 C1 C12 S2 -0.5(2) . . . . ?
C24 C1 C12 P2 178.91(13) . . . . ?
C26 C16 C35 C15 2.4(3) . . . . ?
C26 C23 C9 C15 2.1(3) . . . . ?
C28 C8 C18 S1 -0.17(18) . . . . ?
C28 C8 C18 P2 -173.18(12) . . . . ?
C30 S1 C18 P2 172.16(12) . . . . ?
C30 S1 C18 C8 -0.16(13) . . . . ?
C34 C10 C36 C31 1.0(3) . . . . ?
C34 C25 C33 C31 0.5(3) . . . . ?
C36 C10 C34 C25 -0.4(3) . . . . ?
C36 C31 C33 C25 0.2(3) . . . . ?
C38 C4 C40 C42 -0.6(3) . . . . ?
C38 C13 C7 C42 0.2(3) . . . . ?
C40 C4 C38 C13 0.8(3) . . . . ?
C40 C42 C7 C13 -0.1(3) . . . . ?
C44 P1 C8 C18 88.92(14) . . . . ?
C44 P1 C8 C28 -93.38(16) . . . . ?
C44 P1 C16 C26 22.20(18) . . . . ?
C44 P1 C16 C35 -162.08(16) . . . . ?
C44 C20 C37 C29 0.2(3) . . . . ?
C44 C3 C2 C29 -1.8(3) . . . . ?
C11 C6 C14 C27 0.8(3) . . . . ?
C27 C32 C19 C11 -0.2(3) . . . . ?
C2 C29 C37 C20 0.0(4) . . . . ?
C17 Si1 C30 S1 -31.41(14) . . . . ?
C17 Si1 C30 C28 153.35(17) . . . . ?
C35 C16 C26 C23 -1.2(3) . . . . ?
C35 C15 C9 C23 -0.9(4) . . . . ?
C9 C15 C35 C16 -1.4(4) . . . . ?
C37 C20 C44 P1 -179.72(17) . . . . ?
C37 C20 C44 C3 -1.1(3) . . . . ?
C37 C29 C2 C3 0.8(3) . . . . ?
C19 C32 C27 C14 -0.9(3) . . . . ?
C39 Si2 C22 S2 -81.21(14) . . . . ?
C39 Si2 C22 C24 102.70(19) . . . . ?
C5 Si1 C30 S1 87.59(14) . . . . ?
C5 Si1 C30 C28 -87.7(2) . . . . ?
C41 Si1 C30 S1 -152.81(13) . . . . ?
C41 Si1 C30 C28 31.9(2) . . . . ?
C21 Si2 C22 S2 159.31(14) . . . . ?
C21 Si2 C22 C24 -16.8(2) . . . . ?
C43 Si2 C22 S2 38.39(17) . . . . ?
C43 Si2 C22 C24 -137.70(19) . . . . ?

_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 2.510
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lyl-tms-i
_database_code_depnum_ccdc_archive 'CCDC 2285431'
loop_
_audit_author_name
_audit_author_address
'Li Liu'
;Hubei University
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H45 Cu I P3 S2 Si2'
_chemical_formula_sum            'C44 H45 Cu I P3 S2 Si2'
_chemical_formula_weight         977.45
_chemical_melting_point          ?
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.67260(10)
_cell_length_b                   13.2191(2)
_cell_length_c                   14.7902(2)
_cell_angle_alpha                97.3800(10)
_cell_angle_beta                 98.9190(10)
_cell_angle_gamma                107.4960(10)
_cell_volume                     2293.82(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21058
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5090
_cell_measurement_theta_min      3.0550
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    8.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32057
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.706
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -1.00   0.50    0.05    --  -47.82 110.00 173.00  156
  2  ω     29.00  56.00   0.50    0.05    --   47.82-110.00  78.00   54
  3  ω    -72.00 -47.00   0.50    0.14    --  -86.25 110.00 173.00   50
  4  ω   -129.00-103.00   0.50    0.14    --  -86.25-110.00  78.00   52
  5  ω    116.00 141.00   0.50    0.14    --  106.49 110.00 173.00   50
  6  ω     71.00 108.00   0.50    0.14    --  106.49-110.00  78.00   74
  7  ω    -26.00  19.00   0.50    0.05    --  -47.82  19.00-120.00   90
  8  ω    -61.00  24.00   0.50    0.05    --  -47.82  77.00 -30.00  170
  9  ω    -42.00  25.00   0.50    0.05    --  -47.82  37.00 -90.00  134
 10  ω   -119.00 -43.00   0.50    0.05    --  -47.82 -57.00 120.00  152
 11  ω     -8.00  17.00   0.50    0.05    --   47.82 -19.00 150.00   50
 12  ω     33.00  60.00   0.50    0.05    --   47.82 -99.00-150.00   54
 13  ω    -51.00 -14.00   0.50    0.14    --  -86.25  45.00 -90.00   74
 14  ω   -123.00 -89.00   0.50    0.14    --  -86.25-125.00-120.00   68
 15  ω   -153.00 -76.00   0.50    0.14    --  -86.25 -61.00 150.00  154
 16  ω    -51.00 -16.00   0.50    0.14    --  -86.25  45.00 -60.00   70
 17  ω    -84.00 -14.00   0.50    0.14    --  -86.25 125.00 -60.00  140
 18  ω    -51.00 -26.00   0.50    0.14    --  -86.25  45.00   0.00   50
 19  ω     42.00  71.00   0.50    0.14    --  106.49 -61.00   0.00   58
 20  ω     34.00  62.00   0.50    0.14    --  106.49-112.00  13.92   56
 21  ω     94.00 175.00   0.50    0.14    --  106.49  30.00  90.00  162
 22  ω     92.00 132.00   0.50    0.14    --  106.49  61.00-150.00   80
 23  ω     65.00 102.00   0.50    0.14    --  106.49-125.00 -90.00   74
 24  ω     59.00 107.00   0.50    0.14    --  106.49-104.00 163.71   96
 25  ω     64.00 111.00   0.50    0.14    --  106.49-125.00 -30.00   94
 26  ω     36.00  90.00   0.50    0.14    --  106.49 -77.00 -60.00  108
 27  ω     97.00 177.00   0.50    0.14    --  106.49  30.00  30.00  160
 28  ω    139.00 178.00   0.50    0.14    --  106.49  30.00 120.00   78
 29  ω     65.00 105.00   0.50    0.14    --  106.49 -94.00  90.00   80
 30  ω     85.00 111.00   0.50    0.14    --  106.49-125.00 -60.00   52
 31  ω     95.00 126.00   0.50    0.14    --  106.49  30.00 120.00   62
 32  ω    136.00 161.00   0.50    0.14    --  106.49  61.00-150.00   50
 33  ω     34.00  67.00   0.50    0.14    --  106.49 -61.00  90.00   66
 34  ω     78.00 107.00   0.50    0.14    --  106.49-112.00  13.92   58
 35  ω     94.00 120.00   0.50    0.14    --  106.49  45.00 -60.00   52
 36  ω    130.00 156.00   0.50    0.14    --  106.49  45.00 -60.00   52
 37  ω     34.00 105.00   0.50    0.14    --  106.49-125.00  60.00  142
 38  ω     36.00  83.00   0.50    0.14    --  106.49 -77.00-120.00   94
 39  ω     34.00 102.00   0.50    0.14    --  106.49-125.00-120.00  136
 40  ω     53.00 108.00   0.50    0.14    --  106.49-125.00  90.00  110
 41  ω     95.00 157.00   0.50    0.14    --  106.49 125.00 -60.00  124
 42  ω     38.00  78.00   0.50    0.14    --  106.49-125.00 120.00   80
 43  ω     86.00 111.00   0.50    0.14    --  106.49-125.00 120.00   50
 44  ω     38.00  69.00   0.50    0.14    --  106.49 -61.00 120.00   62
 45  ω     80.00 105.00   0.50    0.14    --  106.49 -94.00-120.00   50
 46  ω     54.00  80.00   0.50    0.14    --  106.49-125.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016740000
_diffrn_orient_matrix_UB_12      -0.0854177000
_diffrn_orient_matrix_UB_13      0.0614446000
_diffrn_orient_matrix_UB_21      0.0021456000
_diffrn_orient_matrix_UB_22      -0.0794411000
_diffrn_orient_matrix_UB_23      -0.0850214000
_diffrn_orient_matrix_UB_31      0.1301933000
_diffrn_orient_matrix_UB_32      0.0431049000
_diffrn_orient_matrix_UB_33      0.0225858000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8829
_reflns_number_total             9293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.063
_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)+(0.0504P)²+0.9109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36),
 C38(H38), C40(H40), C42(H42), C44(H44), C11(H11), C23(H23), C3(H3), C25(H25),
 C13(H13), C27(H27), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17),
 C35(H35), C9(H9), C19(H19)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C5(H5A,H5B,H5C), C41(H41A,H41B,
 H41C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.79659(5) 0.37414(5) 0.53848(4) 0.01794(13) Uani 1 1 d . . . . .
S2 S 0.90137(5) 0.46550(5) 0.31158(4) 0.01951(13) Uani 1 1 d . . . . .
P3 P 0.82940(5) 0.23162(5) 0.36256(4) 0.01326(12) Uani 1 1 d . . . . .
P2 P 0.77923(5) 0.14663(5) 0.14543(4) 0.01449(12) Uani 1 1 d . . . . .
P1 P 0.55887(5) 0.14884(5) 0.30567(4) 0.01470(12) Uani 1 1 d . . . . .
Si1 Si 0.63637(7) 0.45316(6) 0.65408(5) 0.02667(16) Uani 1 1 d . . . . .
Si2 Si 0.90726(7) 0.61720(6) 0.16520(5) 0.02547(16) Uani 1 1 d . . . . .
C1 C 0.7164(2) 0.1398(2) 0.02424(17) 0.0182(5) Uani 1 1 d . . . . .
C4 C 0.7483(2) 0.2838(2) 0.43472(16) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.6319(2) 0.2532(2) 0.40878(16) 0.0166(5) Uani 1 1 d . . . . .
C8 C 1.0492(2) 0.3452(2) 0.47242(18) 0.0208(5) Uani 1 1 d . . . . .
H8 H 1.038073 0.410394 0.459994 0.025 Uiso 1 1 calc R U . . .
C10 C 0.85773(19) 0.3272(2) 0.28513(16) 0.0157(5) Uani 1 1 d . . . . .
C12 C 0.83220(19) 0.2917(2) 0.18989(17) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.8485(2) 0.3790(2) 0.14001(18) 0.0197(5) Uani 1 1 d . . . . .
H14 H 0.835135 0.368579 0.073946 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4337(2) 0.0701(2) 0.34341(16) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.96378(19) 0.2468(2) 0.43690(16) 0.0153(5) Uani 1 1 d . . . . .
C20 C 0.5045(2) 0.2195(2) 0.22117(17) 0.0181(5) Uani 1 1 d . . . . .
C22 C 0.6624(2) 0.3741(2) 0.54904(18) 0.0213(5) Uani 1 1 d . . . . .
C24 C 1.1664(2) 0.2536(2) 0.54530(19) 0.0240(6) Uani 1 1 d . . . . .
H24 H 1.235779 0.256145 0.582404 0.029 Uiso 1 1 calc R U . . .
C26 C 1.1504(2) 0.3479(2) 0.52592(18) 0.0217(5) Uani 1 1 d . . . . .
H26 H 1.208974 0.414995 0.549314 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9014(2) 0.0067(2) 0.1286(2) 0.0253(6) Uani 1 1 d . . . . .
H28 H 0.830962 -0.047256 0.125254 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8853(2) 0.4794(2) 0.19615(18) 0.0208(5) Uani 1 1 d . . . . .
C32 C 0.9806(2) 0.1513(2) 0.45566(19) 0.0226(5) Uani 1 1 d . . . . .
H32 H 0.923087 0.083953 0.430786 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5843(2) 0.3055(2) 0.47396(18) 0.0195(5) Uani 1 1 d . . . . .
H34 H 0.505458 0.294004 0.466273 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5584(2) 0.3280(2) 0.2216(2) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.620103 0.369296 0.270759 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4140(2) 0.1596(2) 0.14757(18) 0.0237(5) Uani 1 1 d . . . . .
H38 H 0.377334 0.085114 0.146096 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4399(2) -0.0198(2) 0.38101(17) 0.0212(5) Uani 1 1 d . . . . .
H40 H 0.507128 -0.038249 0.385908 0.025 Uiso 1 1 calc R U . . .
C42 C 0.7761(2) 0.1496(2) -0.04669(18) 0.0231(5) Uani 1 1 d . . . . .
H42 H 0.853651 0.155066 -0.034484 0.028 Uiso 1 1 calc R U . . .
C44 C 0.7230(2) 0.1517(3) -0.13615(18) 0.0273(6) Uani 1 1 d . . . . .
H44 H 0.764024 0.157789 -0.184886 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3476(2) -0.0824(3) 0.41139(19) 0.0282(6) Uani 1 1 d . . . . .
H11 H 0.352024 -0.143677 0.436996 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3347(2) 0.0976(3) 0.3369(2) 0.0258(6) Uani 1 1 d . . . . .
H23 H 0.330101 0.159132 0.311815 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0817(2) 0.1549(2) 0.5109(2) 0.0246(6) Uani 1 1 d . . . . .
H3 H 1.092724 0.090188 0.524887 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2497(2) -0.0560(3) 0.4045(2) 0.0319(7) Uani 1 1 d . . . . .
H25 H 0.186842 -0.099319 0.425175 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5218(3) 0.3765(3) 0.1495(2) 0.0345(7) Uani 1 1 d . . . . .
H13 H 0.558787 0.450657 0.149845 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6103(3) 0.1448(3) -0.15358(19) 0.0281(6) Uani 1 1 d . . . . .
H27 H 0.574488 0.147791 -0.214084 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9085(2) 0.1144(2) 0.13885(17) 0.0180(5) Uani 1 1 d . . . . .
C29 C 0.3778(2) 0.2087(3) 0.0771(2) 0.0301(6) Uani 1 1 d . . . . .
H29 H 0.315645 0.168103 0.028097 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0130(2) 0.1935(3) 0.1460(2) 0.0304(6) Uani 1 1 d . . . . .
H15 H 1.018651 0.267464 0.153171 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4323(3) 0.3169(3) 0.0779(2) 0.0365(7) Uani 1 1 d . . . . .
H31 H 0.407986 0.350056 0.029030 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9972(3) -0.0228(3) 0.1233(2) 0.0331(7) Uani 1 1 d . . . . .
H2 H 0.991729 -0.096813 0.114379 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6024(2) 0.1291(3) 0.00505(19) 0.0343(7) Uani 1 1 d . . . . .
H33 H 0.559916 0.118745 0.052663 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2428(2) 0.0335(3) 0.3677(2) 0.0328(7) Uani 1 1 d . . . . .
H17 H 0.175187 0.051448 0.363398 0.039 Uiso 1 1 calc R U . . .
C35 C 1.1009(2) 0.0563(3) 0.1311(2) 0.0353(7) Uani 1 1 d . . . . .
H35 H 1.166622 0.036445 0.128540 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5500(3) 0.1336(3) -0.0837(2) 0.0389(8) Uani 1 1 d . . . . .
H9 H 0.472673 0.128933 -0.095990 0.047 Uiso 1 1 calc R U . . .
C37 C 1.0128(3) 0.7192(3) 0.2617(2) 0.0353(7) Uani 1 1 d . . . . .
H37A H 1.084013 0.703189 0.269984 0.053 Uiso 1 1 calc R U . . .
H37B H 0.984038 0.716589 0.319459 0.053 Uiso 1 1 calc R U . . .
H37C H 1.025927 0.791326 0.246430 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1085(3) 0.1637(3) 0.1426(3) 0.0407(8) Uani 1 1 d . . . . .
H19 H 1.179663 0.217533 0.148217 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6820(3) 0.5998(3) 0.6522(3) 0.0428(8) Uani 1 1 d . . . . .
H39A H 0.762752 0.625489 0.650990 0.064 Uiso 1 1 calc R U . . .
H39B H 0.668704 0.638713 0.708003 0.064 Uiso 1 1 calc R U . . .
H39C H 0.638742 0.612854 0.596557 0.064 Uiso 1 1 calc R U . . .
C5 C 0.9563(4) 0.6177(3) 0.0530(3) 0.0536(11) Uani 1 1 d . . . . .
H5A H 0.953353 0.683024 0.029461 0.080 Uiso 1 1 calc R U . . .
H5B H 0.907135 0.553861 0.007528 0.080 Uiso 1 1 calc R U . . .
H5C H 1.034115 0.616490 0.062854 0.080 Uiso 1 1 calc R U . . .
C41 C 0.7696(3) 0.6436(3) 0.1514(3) 0.0499(10) Uani 1 1 d . . . . .
H41A H 0.781139 0.717441 0.140588 0.075 Uiso 1 1 calc R U . . .
H41B H 0.739529 0.635056 0.208172 0.075 Uiso 1 1 calc R U . . .
H41C H 0.715922 0.592345 0.098299 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4814(3) 0.4033(4) 0.6480(3) 0.0597(13) Uani 1 1 d . . . . .
H21A H 0.442425 0.421324 0.592910 0.090 Uiso 1 1 calc R U . . .
H21B H 0.464076 0.437535 0.704126 0.090 Uiso 1 1 calc R U . . .
H21C H 0.455848 0.324845 0.643864 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7190(5) 0.4303(5) 0.7602(3) 0.0681(14) Uani 1 1 d . . . . .
H43A H 0.701700 0.352587 0.758421 0.102 Uiso 1 1 calc R U . . .
H43B H 0.698916 0.462746 0.815617 0.102 Uiso 1 1 calc R U . . .
H43C H 0.799914 0.463567 0.762501 0.102 Uiso 1 1 calc R U . . .
I1 I 0.69592(2) -0.10310(2) 0.29308(2) 0.02267(7) Uani 1 1 d . . . . .
Cu1 Cu 0.69647(3) 0.08311(3) 0.26467(2) 0.01483(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C4 1.719(2) . ?
S1 C22 1.732(3) . ?
S2 C10 1.715(3) . ?
S2 C30 1.728(3) . ?
P3 C4 1.802(3) . ?
P3 C10 1.807(3) . ?
P3 C18 1.819(2) . ?
P3 Cu1 2.3051(6) . ?
P2 C1 1.824(2) . ?
P2 C12 1.824(3) . ?
P2 C7 1.825(3) . ?
P2 Cu1 2.3108(7) . ?
P1 C6 1.828(3) . ?
P1 C16 1.828(3) . ?
P1 C20 1.825(3) . ?
P1 Cu1 2.2949(7) . ?
Si1 C22 1.888(3) . ?
Si1 C39 1.855(4) . ?
Si1 C21 1.858(4) . ?
Si1 C43 1.858(4) . ?
Si2 C30 1.886(3) . ?
Si2 C37 1.864(3) . ?
Si2 C5 1.860(4) . ?
Si2 C41 1.866(4) . ?
C1 C42 1.383(4) . ?
C1 C33 1.389(4) . ?
C4 C6 1.383(3) . ?
C6 C34 1.426(3) . ?
C8 H8 0.9500 . ?
C8 C18 1.393(4) . ?
C8 C26 1.387(4) . ?
C10 C12 1.381(3) . ?
C12 C14 1.428(4) . ?
C14 H14 0.9500 . ?
C14 C30 1.376(4) . ?
C16 C40 1.392(4) . ?
C16 C23 1.401(4) . ?
C18 C32 1.395(4) . ?
C20 C36 1.390(4) . ?
C20 C38 1.404(4) . ?
C22 C34 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C26 1.380(4) . ?
C24 C3 1.390(4) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C7 1.387(4) . ?
C28 C2 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C3 1.393(4) . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C36 C13 1.402(4) . ?
C38 H38 0.9500 . ?
C38 C29 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C11 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C44 1.396(4) . ?
C44 H44 0.9500 . ?
C44 C27 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C25 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C17 1.398(4) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C17 1.384(5) . ?
C13 H13 0.9500 . ?
C13 C31 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C9 1.374(5) . ?
C7 C15 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C31 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C19 1.386(4) . ?
C31 H31 0.9500 . ?
C2 H2 0.9500 . ?
C2 C35 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C9 1.394(4) . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C19 1.380(5) . ?
C9 H9 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
I1 Cu1 2.5480(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
C4 S1 C22 93.36(12) . . ?
C10 S2 C30 93.60(12) . . ?
C4 P3 C10 102.73(11) . . ?
C4 P3 C18 107.06(11) . . ?
C4 P3 Cu1 103.64(8) . . ?
C10 P3 C18 107.20(11) . . ?
C10 P3 Cu1 101.75(8) . . ?
C18 P3 Cu1 131.24(9) . . ?
C1 P2 C12 102.01(12) . . ?
C1 P2 C7 103.98(11) . . ?
C1 P2 Cu1 130.30(9) . . ?
C12 P2 C7 102.78(11) . . ?
C12 P2 Cu1 101.23(8) . . ?
C7 P2 Cu1 112.75(9) . . ?
C6 P1 C16 102.20(11) . . ?
C6 P1 Cu1 104.33(8) . . ?
C16 P1 Cu1 124.67(9) . . ?
C20 P1 C6 104.74(12) . . ?
C20 P1 C16 104.39(11) . . ?
C20 P1 Cu1 114.25(8) . . ?
C39 Si1 C22 111.43(14) . . ?
C39 Si1 C21 109.2(2) . . ?
C39 Si1 C43 108.8(2) . . ?
C21 Si1 C22 106.29(15) . . ?
C21 Si1 C43 113.0(3) . . ?
C43 Si1 C22 108.20(16) . . ?
C37 Si2 C30 108.38(14) . . ?
C37 Si2 C41 109.96(18) . . ?
C5 Si2 C30 108.43(15) . . ?
C5 Si2 C37 111.86(18) . . ?
C5 Si2 C41 109.5(2) . . ?
C41 Si2 C30 108.63(15) . . ?
C42 C1 P2 124.17(19) . . ?
C42 C1 C33 119.3(2) . . ?
C33 C1 P2 116.4(2) . . ?
S1 C4 P3 128.26(14) . . ?
C6 C4 S1 110.81(19) . . ?
C6 C4 P3 120.92(19) . . ?
C4 C6 P1 119.21(19) . . ?
C4 C6 C34 112.1(2) . . ?
C34 C6 P1 128.47(19) . . ?
C18 C8 H8 120.0 . . ?
C26 C8 H8 120.0 . . ?
C26 C8 C18 120.0(2) . . ?
S2 C10 P3 128.64(14) . . ?
C12 C10 S2 110.70(19) . . ?
C12 C10 P3 120.30(19) . . ?
C10 C12 P2 118.34(19) . . ?
C10 C12 C14 112.2(2) . . ?
C14 C12 P2 129.41(19) . . ?
C12 C14 H14 123.0 . . ?
C30 C14 C12 114.0(2) . . ?
C30 C14 H14 123.0 . . ?
C40 C16 P1 117.42(19) . . ?
C40 C16 C23 119.8(2) . . ?
C23 C16 P1 122.7(2) . . ?
C8 C18 P3 124.3(2) . . ?
C8 C18 C32 119.7(2) . . ?
C32 C18 P3 115.94(18) . . ?
C36 C20 P1 121.58(19) . . ?
C36 C20 C38 119.2(2) . . ?
C38 C20 P1 118.8(2) . . ?
S1 C22 Si1 122.02(15) . . ?
C34 C22 S1 109.52(19) . . ?
C34 C22 Si1 128.4(2) . . ?
C26 C24 H24 119.8 . . ?
C26 C24 C3 120.4(2) . . ?
C3 C24 H24 119.8 . . ?
C8 C26 H26 119.9 . . ?
C24 C26 C8 120.3(2) . . ?
C24 C26 H26 119.9 . . ?
C7 C28 H28 119.9 . . ?
C7 C28 C2 120.3(3) . . ?
C2 C28 H28 119.9 . . ?
S2 C30 Si2 119.92(15) . . ?
C14 C30 S2 109.5(2) . . ?
C14 C30 Si2 130.4(2) . . ?
C18 C32 H32 120.0 . . ?
C3 C32 C18 120.0(2) . . ?
C3 C32 H32 120.0 . . ?
C6 C34 H34 122.9 . . ?
C22 C34 C6 114.2(2) . . ?
C22 C34 H34 122.9 . . ?
C20 C36 H36 120.0 . . ?
C20 C36 C13 119.9(3) . . ?
C13 C36 H36 120.0 . . ?
C20 C38 H38 119.8 . . ?
C29 C38 C20 120.3(3) . . ?
C29 C38 H38 119.8 . . ?
C16 C40 H40 120.0 . . ?
C11 C40 C16 120.0(3) . . ?
C11 C40 H40 120.0 . . ?
C1 C42 H42 119.8 . . ?
C1 C42 C44 120.3(2) . . ?
C44 C42 H42 119.8 . . ?
C42 C44 H44 120.1 . . ?
C27 C44 C42 119.8(3) . . ?
C27 C44 H44 120.1 . . ?
C40 C11 H11 119.9 . . ?
C25 C11 C40 120.3(3) . . ?
C25 C11 H11 119.9 . . ?
C16 C23 H23 120.4 . . ?
C17 C23 C16 119.3(3) . . ?
C17 C23 H23 120.4 . . ?
C24 C3 C32 119.7(3) . . ?
C24 C3 H3 120.2 . . ?
C32 C3 H3 120.2 . . ?
C11 C25 H25 119.9 . . ?
C11 C25 C17 120.3(3) . . ?
C17 C25 H25 119.9 . . ?
C36 C13 H13 119.9 . . ?
C31 C13 C36 120.3(3) . . ?
C31 C13 H13 119.9 . . ?
C44 C27 H27 119.9 . . ?
C9 C27 C44 120.3(3) . . ?
C9 C27 H27 119.9 . . ?
C28 C7 P2 117.66(19) . . ?
C28 C7 C15 119.5(2) . . ?
C15 C7 P2 122.8(2) . . ?
C38 C29 H29 119.9 . . ?
C31 C29 C38 120.1(3) . . ?
C31 C29 H29 119.9 . . ?
C7 C15 H15 120.1 . . ?
C19 C15 C7 119.9(3) . . ?
C19 C15 H15 120.1 . . ?
C13 C31 C29 120.1(3) . . ?
C13 C31 H31 119.9 . . ?
C29 C31 H31 119.9 . . ?
C28 C2 H2 120.1 . . ?
C35 C2 C28 119.8(3) . . ?
C35 C2 H2 120.1 . . ?
C1 C33 H33 119.8 . . ?
C1 C33 C9 120.3(3) . . ?
C9 C33 H33 119.8 . . ?
C23 C17 H17 119.9 . . ?
C25 C17 C23 120.3(3) . . ?
C25 C17 H17 119.9 . . ?
C2 C35 H35 120.0 . . ?
C19 C35 C2 120.0(3) . . ?
C19 C35 H35 120.0 . . ?
C27 C9 C33 119.9(3) . . ?
C27 C9 H9 120.0 . . ?
C33 C9 H9 120.0 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C19 H19 119.8 . . ?
C35 C19 C15 120.4(3) . . ?
C35 C19 H19 119.8 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P3 Cu1 P2 86.43(2) . . ?
P3 Cu1 I1 117.82(2) . . ?
P2 Cu1 I1 117.41(2) . . ?
P1 Cu1 P3 88.33(2) . . ?
P1 Cu1 P2 117.47(3) . . ?
P1 Cu1 I1 119.75(2) . . ?

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
S1 C4 C6 P1 -174.91(13) . . . . ?
S1 C4 C6 C34 0.7(3) . . . . ?
S1 C22 C34 C6 0.2(3) . . . . ?
S2 C10 C12 P2 -177.98(12) . . . . ?
S2 C10 C12 C14 -0.2(3) . . . . ?
P3 C4 C6 P1 5.9(3) . . . . ?
P3 C4 C6 C34 -178.50(19) . . . . ?
P3 C10 C12 P2 -4.4(3) . . . . ?
P3 C10 C12 C14 173.38(17) . . . . ?
P3 C18 C32 C3 179.1(2) . . . . ?
P2 C1 C42 C44 -175.1(2) . . . . ?
P2 C1 C33 C9 173.9(3) . . . . ?
P2 C12 C14 C30 177.1(2) . . . . ?
P2 C7 C15 C19 178.5(3) . . . . ?
P1 C6 C34 C22 174.5(2) . . . . ?
P1 C16 C40 C11 179.6(2) . . . . ?
P1 C16 C23 C17 -179.7(2) . . . . ?
P1 C20 C36 C13 172.7(2) . . . . ?
P1 C20 C38 C29 -173.6(2) . . . . ?
Si1 C22 C34 C6 -176.4(2) . . . . ?
C1 P2 C12 C10 162.41(19) . . . . ?
C1 P2 C12 C14 -14.9(2) . . . . ?
C1 P2 C7 C28 -89.0(2) . . . . ?
C1 P2 C7 C15 92.6(2) . . . . ?
C1 C42 C44 C27 0.6(5) . . . . ?
C1 C33 C9 C27 2.3(6) . . . . ?
C4 S1 C22 Si1 177.06(18) . . . . ?
C4 S1 C22 C34 0.2(2) . . . . ?
C4 P3 C10 S2 44.81(19) . . . . ?
C4 P3 C10 C12 -127.5(2) . . . . ?
C4 P3 C18 C8 -71.8(2) . . . . ?
C4 P3 C18 C32 110.2(2) . . . . ?
C4 C6 C34 C22 -0.6(3) . . . . ?
C6 P1 C16 C40 -93.6(2) . . . . ?
C6 P1 C16 C23 85.6(2) . . . . ?
C6 P1 C20 C36 28.9(2) . . . . ?
C6 P1 C20 C38 -158.8(2) . . . . ?
C8 C18 C32 C3 1.0(4) . . . . ?
C10 S2 C30 Si2 174.86(16) . . . . ?
C10 S2 C30 C14 -0.7(2) . . . . ?
C10 P3 C4 S1 -90.40(19) . . . . ?
C10 P3 C4 C6 88.7(2) . . . . ?
C10 P3 C18 C8 37.8(2) . . . . ?
C10 P3 C18 C32 -140.1(2) . . . . ?
C10 C12 C14 C30 -0.3(3) . . . . ?
C12 P2 C1 C42 84.9(3) . . . . ?
C12 P2 C1 C33 -91.9(3) . . . . ?
C12 P2 C7 C28 165.0(2) . . . . ?
C12 P2 C7 C15 -13.4(3) . . . . ?
C12 C14 C30 S2 0.7(3) . . . . ?
C12 C14 C30 Si2 -174.25(19) . . . . ?
C16 P1 C6 C4 139.6(2) . . . . ?
C16 P1 C6 C34 -35.3(3) . . . . ?
C16 P1 C20 C36 135.9(2) . . . . ?
C16 P1 C20 C38 -51.8(2) . . . . ?
C16 C40 C11 C25 0.0(4) . . . . ?
C16 C23 C17 C25 0.2(4) . . . . ?
C18 P3 C4 S1 22.3(2) . . . . ?
C18 P3 C4 C6 -158.6(2) . . . . ?
C18 P3 C10 S2 -67.82(19) . . . . ?
C18 P3 C10 C12 119.8(2) . . . . ?
C18 C8 C26 C24 -0.9(4) . . . . ?
C18 C32 C3 C24 -1.4(4) . . . . ?
C20 P1 C6 C4 -111.8(2) . . . . ?
C20 P1 C6 C34 73.4(3) . . . . ?
C20 P1 C16 C40 157.54(19) . . . . ?
C20 P1 C16 C23 -23.3(2) . . . . ?
C20 C36 C13 C31 0.0(5) . . . . ?
C20 C38 C29 C31 1.2(4) . . . . ?
C22 S1 C4 P3 178.64(19) . . . . ?
C22 S1 C4 C6 -0.5(2) . . . . ?
C26 C8 C18 P3 -177.7(2) . . . . ?
C26 C8 C18 C32 0.2(4) . . . . ?
C26 C24 C3 C32 0.7(4) . . . . ?
C28 C7 C15 C19 0.2(5) . . . . ?
C28 C2 C35 C19 -1.0(5) . . . . ?
C30 S2 C10 P3 -172.39(17) . . . . ?
C30 S2 C10 C12 0.56(19) . . . . ?
C36 C20 C38 C29 -1.0(4) . . . . ?
C36 C13 C31 C29 0.2(5) . . . . ?
C38 C20 C36 C13 0.4(4) . . . . ?
C38 C29 C31 C13 -0.8(5) . . . . ?
C40 C16 C23 C17 -0.5(4) . . . . ?
C40 C11 C25 C17 -0.3(4) . . . . ?
C42 C1 C33 C9 -3.1(5) . . . . ?
C42 C44 C27 C9 -1.4(5) . . . . ?
C44 C27 C9 C33 0.0(6) . . . . ?
C11 C25 C17 C23 0.2(5) . . . . ?
C23 C16 C40 C11 0.5(4) . . . . ?
C3 C24 C26 C8 0.5(4) . . . . ?
C7 P2 C1 C42 -21.7(3) . . . . ?
C7 P2 C1 C33 161.5(2) . . . . ?
C7 P2 C12 C10 -90.0(2) . . . . ?
C7 P2 C12 C14 92.7(2) . . . . ?
C7 C28 C2 C35 2.0(5) . . . . ?
C7 C15 C19 C35 0.8(5) . . . . ?
C2 C28 C7 P2 -179.9(2) . . . . ?
C2 C28 C7 C15 -1.5(4) . . . . ?
C2 C35 C19 C15 -0.3(5) . . . . ?
C33 C1 C42 C44 1.6(4) . . . . ?
C37 Si2 C30 S2 29.8(2) . . . . ?
C37 Si2 C30 C14 -155.7(3) . . . . ?
C39 Si1 C22 S1 74.4(2) . . . . ?
C39 Si1 C22 C34 -109.3(3) . . . . ?
C5 Si2 C30 S2 151.4(2) . . . . ?
C5 Si2 C30 C14 -34.1(3) . . . . ?
C41 Si2 C30 S2 -89.7(2) . . . . ?
C41 Si2 C30 C14 84.9(3) . . . . ?
C21 Si1 C22 S1 -166.8(2) . . . . ?
C21 Si1 C22 C34 9.5(3) . . . . ?
C43 Si1 C22 S1 -45.1(3) . . . . ?
C43 Si1 C22 C34 131.1(3) . . . . ?
Cu1 P3 C4 S1 163.96(15) . . . . ?
Cu1 P3 C4 C6 -17.0(2) . . . . ?
Cu1 P3 C10 S2 151.90(14) . . . . ?
Cu1 P3 C10 C12 -20.5(2) . . . . ?
Cu1 P3 C18 C8 161.52(18) . . . . ?
Cu1 P3 C18 C32 -16.4(3) . . . . ?
Cu1 P2 C1 C42 -158.86(19) . . . . ?
Cu1 P2 C1 C33 24.3(3) . . . . ?
Cu1 P2 C12 C10 26.7(2) . . . . ?
Cu1 P2 C12 C14 -150.6(2) . . . . ?
Cu1 P2 C7 C28 56.8(2) . . . . ?
Cu1 P2 C7 C15 -121.5(2) . . . . ?
Cu1 P1 C6 C4 8.6(2) . . . . ?
Cu1 P1 C6 C34 -166.2(2) . . . . ?
Cu1 P1 C16 C40 23.7(2) . . . . ?
Cu1 P1 C16 C23 -157.17(18) . . . . ?
Cu1 P1 C20 C36 -84.7(2) . . . . ?
Cu1 P1 C20 C38 87.7(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 2.441
_oxdiff_exptl_absorpt_empirical_full_min 0.548
