# 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. 
# 
#######################################################################

data_exp_2684_cus1_auto
_database_code_depnum_ccdc_archive 'CCDC 2417373'
loop_
_audit_author_name
_audit_author_address
'Ziyi Liu'
;South China University of Technology
China
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C159 H145 Cu14 O3 P8 S3, 2(C4 H8 O2), B F4'
_chemical_formula_sum            'C167 H161 B Cu14 F4 O7 P8 S3'
_chemical_formula_weight         3600.26
_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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.80840(10)
_cell_length_b                   17.00600(10)
_cell_length_c                   29.8137(2)
_cell_angle_alpha                97.8660(10)
_cell_angle_beta                 95.7900(10)
_cell_angle_gamma                95.2100(10)
_cell_volume                     8351.35(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    147079
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      73.2010
_cell_measurement_theta_min      2.6390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            280592
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.373
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -75.00   0.50    0.22    --  -46.12 -57.00 157.00   80
  2  ω    -62.00  27.00   0.50    0.22    --  -46.12  57.00 -61.00  178
  3  ω    -57.00 -30.00   0.50    0.22    --  -46.12 -57.00 157.00   54
  4  ω     31.00  56.00   0.50    0.22    --   46.12  57.00 -61.00   50
  5  ω     89.00 115.00   0.50    0.22    --   46.12  57.00 -61.00   52
  6  ω   -152.00-127.00   0.50    0.68    --  -99.00 -57.00 157.00   50
  7  ω     31.00  67.00   0.50    0.68    --   99.00 -57.00 157.00   72
  8  ω    100.00 169.00   0.50    0.68    --   99.00  57.00 -61.00  138
  9  ω    -43.00 -16.00   0.50    0.22    --    6.00 128.00-154.86   54
 10  ω    -23.00   2.00   0.50    0.22    --   14.00 105.00 112.48   50
 11  ω    -16.00  22.00   0.50    0.22    --   14.00  98.00  16.02   76
 12  ω     -2.00  30.50   0.50    0.22    --   30.00  95.00  34.69   65
 13  ω      6.00  33.50   0.50    0.22    --   38.00  94.00-127.43   55
 14  ω     15.00  40.00   0.50    0.22    --   46.00  92.00 -83.98   50
 15  ω     16.00  41.00   0.50    0.22    --   46.00  91.00  27.30   50
 16  ω     17.00  42.00   0.50    0.22    --   46.00  89.00  77.52   50
 17  ω     17.00  43.00   0.50    0.22    --   46.00  88.00 157.02   52
 18  ω     17.00  42.00   0.50    0.22    --   46.00  88.00 -16.11   50
 19  ω     19.00  50.00   0.50    0.22    --   46.12-125.00-150.00   62
 20  ω     58.00  93.00   0.50    0.22    --   46.12-125.00-150.00   70
 21  ω    -24.00  52.00   0.50    0.22    --   46.12 -57.00 157.00  152
 22  ω     32.00  57.00   0.50    0.22    --   54.00  74.00  15.41   50
 23  ω     31.00 126.00   0.50    0.22    --   54.00  76.00-135.46  190
 24  ω     96.00 122.00   0.50    0.22    --   54.00  74.00  15.41   52
 25  ω     82.00 111.00   0.50    0.22    --   58.00  77.00 103.51   58
 26  ω     34.00  59.00   0.50    0.22    --   58.00  77.00 103.51   50
 27  ω     36.00  62.00   0.50    0.22    --   58.00  74.00-170.24   52
 28  ω     72.00  98.00   0.50    0.22    --   58.00  74.00-170.24   52
 29  ω     35.00  65.00   0.50    0.22    --   58.00  76.00 130.99   60
 30  ω     38.00  63.00   0.50    0.22    --   62.00  77.00  52.20   50
 31  ω     38.00  70.00   0.50    0.22    --   62.00  77.00 -35.38   64
 32  ω     39.00  69.00   0.50    0.22    --   62.00  75.00 -87.66   60
 33  ω     39.00  64.00   0.50    0.22    --   62.00  75.00-154.87   50
 34  ω     95.00 135.00   0.50    0.22    --   62.00  75.00 -87.66   80
 35  ω    105.00 130.00   0.50    0.22    --   62.00  77.00  52.20   50
 36  ω     39.00  65.00   0.50    0.22    --   62.00  77.00 -72.85   52
 37  ω     42.00  68.00   0.50    0.22    --   66.00  77.00  87.69   52
 38  ω     42.00  68.00   0.50    0.22    --   66.00  77.00  19.84   52
 39  ω     42.00  68.00   0.50    0.22    --   66.00  77.00 -59.14   52
 40  ω     47.00  93.00   0.50    0.22    --   70.00  76.00-155.76   92
 41  ω     46.00  72.00   0.50    0.22    --   70.00  77.00 105.44   52
 42  ω     47.00  72.00   0.50    0.22    --   70.00  76.00-139.16   50
 43  ω     47.00  73.00   0.50    0.22    --   70.00  77.00  -9.41   52
 44  ω     47.00  73.00   0.50    0.22    --   70.00  76.00 -25.16   52
 45  ω     46.00  71.00   0.50    0.22    --   70.00  77.00 147.34   50
 46  ω    -76.00 -50.00   0.50    0.68    --  -74.00 -76.00 159.76   52
 47  ω    -75.00 -50.00   0.50    0.68    --  -74.00 -76.00-127.36   50
 48  ω     50.00  82.00   0.50    0.68    --   74.00  77.00 -49.92   64
 49  ω     50.00  75.00   0.50    0.68    --   74.00  77.00-130.99   50
 50  ω     50.00  75.00   0.50    0.68    --   74.00  77.00 130.78   50
 51  ω    111.00 137.00   0.50    0.68    --   74.00  77.00  50.94   52
 52  ω     50.00  75.00   0.50    0.68    --   74.00  77.00  50.94   50
 53  ω    -86.00 -55.00   0.50    0.68    --  -78.00 -75.00 141.26   62
 54  ω    -94.00 -57.00   0.50    0.68    --  -78.00 -70.00-104.11   74
 55  ω   -151.00-125.00   0.50    0.68    --  -78.00 -70.00-104.11   52
 56  ω    -80.00 -55.00   0.50    0.68    --  -78.00 -75.00  -7.86   50
 57  ω    -84.00 -59.00   0.50    0.68    --  -82.00 -75.00  70.11   50
 58  ω   -147.00-122.00   0.50    0.68    --  -82.00 -75.00  70.11   50
 59  ω    -85.00 -59.00   0.50    0.68    --  -82.00 -74.00 -13.87   52
 60  ω    -91.00 -65.00   0.50    0.68    --  -86.00 -73.00  60.66   52
 61  ω    -89.00 -63.00   0.50    0.68    --  -86.00 -74.00 139.75   52
 62  ω    -89.00 -63.00   0.50    0.68    --  -86.00 -74.00  36.23   52
 63  ω    -89.00 -64.00   0.50    0.68    --  -86.00 -73.00  98.97   50
 64  ω    -93.00 -68.00   0.50    0.68    --  -90.00 -72.00-168.44   50
 65  ω   -104.00 -70.00   0.50    0.68    --  -90.00 -73.00 171.74   68
 66  ω   -105.00 -67.00   0.50    0.68    --  -90.00 -74.00-121.21   76
 67  ω   -162.00-121.00   0.50    0.68    --  -90.00 -74.00-121.21   82
 68  ω    -96.00 -67.00   0.50    0.68    --  -90.00 -74.00 -51.08   58
 69  ω   -134.00 -68.00   0.50    0.68    --  -90.00 -72.00  14.99  132
 70  ω   -154.00-103.00   0.50    0.68    --  -90.00 -74.00 -51.08  102
 71  ω    -95.00 -67.00   0.50    0.68    --  -90.00 -75.00-105.42   56
 72  ω    -97.00 -68.00   0.50    0.68    --  -90.00 -72.00-178.72   58
 73  ω   -159.00-103.00   0.50    0.68    --  -90.00 -72.00-178.72  112
 74  ω   -151.00-125.00   0.50    0.68    --  -90.00 -75.00-105.42   52
 75  ω    -93.00 -67.00   0.50    0.68    --  -90.00 -74.00 -41.45   52
 76  ω   -162.00-116.00   0.50    0.68    --  -90.00 -74.00 -41.45   92
 77  ω   -103.00 -70.00   0.50    0.68    --  -94.00 -76.00 126.82   66
 78  ω   -135.00-109.00   0.50    0.68    --  -94.00 -76.00 126.82   52
 79  ω    -98.00 -70.00   0.50    0.68    --  -94.00 -76.00  37.48   56
 80  ω   -165.00-106.00   0.50    0.68    --  -94.00 -76.00  37.48  118
 81  ω   -100.00 -72.00   0.50    0.68    --  -94.00 -73.00  83.31   56
 82  ω   -134.00-107.00   0.50    0.68    --  -94.00 -73.00  83.31   54
 83  ω   -162.00 -75.00   0.50    0.68    --  -94.00 -66.00 101.00  174
 84  ω    -97.00 -71.00   0.50    0.68    --  -94.00 -75.00 -24.71   52
 85  ω   -165.00-140.00   0.50    0.68    --  -94.00 -75.00 -24.71   50
 86  ω   -149.00 -70.00   0.50    0.68    --  -94.00 -76.00  99.68  158
 87  ω    -95.00 -70.00   0.50    0.68    --  -94.00 -77.00 -90.89   50
 88  ω   -166.00-112.00   0.50    0.68    --  -94.00 -77.00 -90.89  108
 89  ω   -129.00 -75.00   0.50    0.68    --  -98.00 -75.00-127.25  108
 90  ω   -158.00-132.00   0.50    0.68    --  -98.00 -75.00-127.25   52
 91  ω   -157.00 -74.00   0.50    0.68    --  -98.00 -76.00 -77.03  166
 92  ω   -172.00-110.00   0.50    0.68    --  -99.00 -77.00 176.89  124
 93  ω   -117.00 -77.00   0.50    0.68    --  -99.00 -77.00  60.00   80
 94  ω   -158.00-123.00   0.50    0.68    --  -99.00 -77.00  60.00   70
 95  ω   -104.00 -53.00   0.50    0.68    --  -99.00  77.00  90.00  102
 96  ω   -115.00 -32.00   0.50    0.68    --  -99.00 129.00  42.62  166
 97  ω   -171.00 -78.00   0.50    0.68    --  -99.00 -77.00-150.00  186
 98  ω    -74.00 -27.00   0.50    0.68    --  -99.00  77.00 120.00   94
 99  ω    -69.00 -29.00   0.50    0.68    --  -99.00  61.00  60.00   80
100  ω    -73.00 -38.00   0.50    0.68    --  -99.00 125.00-150.00   70
101  ω   -128.00 -78.00   0.50    0.68    --  -99.00 -69.00  63.75  100
102  ω   -111.00 -85.00   0.50    0.68    --  -99.00 125.00-150.00   52
103  ω   -155.00 -75.00   0.50    0.68    --  -99.00 -77.00 157.39  160
104  ω   -170.00 -75.00   0.50    0.68    --  -99.00 -77.00 -60.00  190
105  ω   -166.00 -75.00   0.50    0.68    --  -99.00 -76.00 142.10  182
106  ω    -69.00 -27.00   0.50    0.68    --  -99.00  61.00 -30.00   84
107  ω   -100.00 -38.00   0.50    0.68    --  -99.00  77.00   0.00  124
108  ω    -64.00 -31.00   0.50    0.68    --  -99.00  57.00 -61.00   66
109  ω   -144.00 -76.00   0.50    0.68    --  -99.00 -77.00   0.00  136
110  ω   -112.00 -37.00   0.50    0.68    --  -99.00 125.00  90.00  150
111  ω   -109.00 -36.00   0.50    0.68    --  -99.00 116.00 -29.73  146
112  ω   -100.00 -75.00   0.50    0.68    --  -99.00 -77.00 176.89   50
113  ω     75.00 172.00   0.50    0.68    --   99.00  77.00   0.00  194
114  ω     76.00 109.00   0.50    0.68    --   99.00  77.00-150.00   66
115  ω     49.00 106.00   0.50    0.68    --   99.00 -94.00 150.00  114
116  ω     85.00 110.00   0.50    0.68    --   99.00-125.00-150.00   50
117  ω     29.00  81.00   0.50    0.68    --   99.00-125.00-150.00  104
118  ω     75.00 138.00   0.50    0.68    --   99.00  77.00 -60.00  126
119  ω     42.00  72.00   0.50    0.68    --   99.00 -61.00-180.00   60
120  ω     58.00  99.00   0.50    0.68    --   99.00 -94.00-150.00   82
121  ω     67.00 105.00   0.50    0.68    --   99.00 -94.00   0.00   76
122  ω     30.00  55.00   0.50    0.68    --   99.00 -94.00   0.00   50
123  ω     39.00 108.00   0.50    0.68    --   99.00-109.00 -71.82  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25965
_reflns_number_total             32539
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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         1.357
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1883
_refine_ls_number_reflns         32539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.061
_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)+(0.0489P)²+13.5822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C79(H79A,H79B)
2.b Me refined with riding coordinates:
 C39(H39A,H39B,H39C)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C24(H24), C26(H26), C32(H32), C36(H36), C42(H42),
 C46(H46), C48(H48), C52(H52), C58(H58), C60(H60), C62(H62), C70(H70), C74(H74),
  C76(H76), C80(H80), C86(H86), C88(H88), C90(H90), C92(H92), C94(H94),
 C98(H98), C102(H102), C104(H104), C108(H108), C110(H110), C112(H112),
 C114(H114), C116(H116), C118(H118), C120(H120), C122(H122), C124(H124),
 C126(H126), C128(H128), C130(H130), C132(H132), C134(H134), C136(H136),
 C138(H138), C140(H140), C142(H142), C146(H146), C148(H148), C150(H150),
 C152(H152), C154(H154), C156(H156), C158(H158), C160(H160), C162(H162),
 C166(H166), C21(H21), C85(H85), C43(H43), C87(H87), C11(H11), C89(H89),
 C91(H91), C23(H23), C93(H93), C47(H47), C95(H95), C3(H3), C97(H97), C49(H49),
 C99(H99), C101(H101), C51(H51), C103(H103), C13(H13), C105(H105), C53(H53),
 C107(H107), C27(H27), C109(H109), C55(H55), C111(H111), C7(H7), C113(H113),
 C57(H57), C115(H115), C29(H29), C117(H117), C59(H59), C119(H119), C15(H15),
 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), C19(H19), C153(H153), C159(H159), C5(H5),
 C163(H163), C41(H41), C165(H165)
2.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C167(H16A,H16B,H16C), C25(H25A,H25B,H25C), C157(H15A,
 H15B,H15C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.34586(3) 0.12697(3) 0.19331(2) 0.02034(10) Uani 1 1 d . . . . .
Cu4 Cu 0.31686(3) 0.27353(3) 0.19106(2) 0.02090(10) Uani 1 1 d . . . . .
Cu6 Cu 0.37872(3) 0.26702(3) 0.27225(2) 0.02063(10) Uani 1 1 d . . . . .
Cu8 Cu 0.43463(3) 0.22702(3) 0.34406(2) 0.02171(10) Uani 1 1 d . . . . .
Cu10 Cu 0.27722(3) 0.19621(3) 0.31090(2) 0.02159(10) Uani 1 1 d . . . . .
Cu12 Cu 0.40218(3) 0.11733(3) 0.27157(2) 0.02165(10) Uani 1 1 d . . . . .
Cu14 Cu 0.35058(3) -0.01323(3) 0.20772(2) 0.02404(11) Uani 1 1 d . . . . .
Cu7 Cu 0.29125(3) 0.01087(3) 0.34173(2) 0.02168(10) Uani 1 1 d . . . . .
Cu2 Cu 0.23176(3) 0.06921(3) 0.23471(2) 0.02239(10) Uani 1 1 d . . . . .
Cu9 Cu 0.20417(3) 0.20878(3) 0.22896(2) 0.02106(10) Uani 1 1 d . . . . .
Cu5 Cu 0.46924(3) 0.21505(3) 0.21765(2) 0.02470(11) Uani 1 1 d . . . . .
Cu11 Cu 0.20703(3) 0.12663(3) 0.15614(2) 0.02345(11) Uani 1 1 d . . . . .
Cu3 Cu 0.25821(3) 0.33455(3) 0.27969(2) 0.02348(11) Uani 1 1 d . . . . .
Cu13 Cu 0.12741(3) 0.15000(3) 0.28311(2) 0.02468(11) Uani 1 1 d . . . . .
S20 S 0.41757(4) 0.09071(5) 0.34426(3) 0.01942(15) Uani 1 1 d . . . . .
S27 S 0.20063(5) 0.10936(5) 0.34377(3) 0.02077(16) Uani 1 1 d . . . . .
S34 S 0.26965(5) -0.04020(5) 0.26315(3) 0.02021(15) Uani 1 1 d . . . . .
P1 P 0.27909(5) -0.07614(5) 0.38999(3) 0.02060(16) Uani 1 1 d . . . . .
P4 P 0.23069(5) 0.45165(5) 0.31425(3) 0.02260(17) Uani 1 1 d . . . . .
P6 P 0.52532(5) 0.30103(5) 0.39618(3) 0.02040(16) Uani 1 1 d . . . . .
P8 P 0.38651(5) -0.10839(5) 0.15658(3) 0.02408(18) Uani 1 1 d . . . . .
P2 P 0.32943(5) 0.36524(5) 0.14320(3) 0.02284(17) Uani 1 1 d . . . . .
P5 P 0.12084(5) 0.08295(5) 0.09452(3) 0.02358(17) Uani 1 1 d . . . . .
P3 P -0.00249(5) 0.16185(5) 0.28447(3) 0.02474(18) Uani 1 1 d . . . . .
P7 P 0.58946(5) 0.21841(6) 0.19278(3) 0.02646(19) Uani 1 1 d . . . . .
O1 O 0.61907(13) 0.00433(14) 0.38447(8) 0.0283(5) Uani 1 1 d . . . . .
O4 O 0.11862(15) 0.18914(16) 0.45923(8) 0.0332(6) Uani 1 1 d . . . . .
O6 O 0.12565(15) -0.24135(15) 0.23302(9) 0.0342(6) Uani 1 1 d . . . . .
O7 O 0.17238(18) 0.18723(18) 0.60284(11) 0.0481(7) Uani 1 1 d . . . . .
O2 O 0.02045(19) 0.3853(2) 0.56756(10) 0.0518(8) Uani 1 1 d . . . . .
C1 C 0.1985(2) -0.1576(2) 0.37415(11) 0.0250(7) Uani 1 1 d . . . . .
C4 C 0.3036(2) 0.53574(19) 0.31048(11) 0.0238(7) Uani 1 1 d . . . . .
C6 C 0.2659(2) 0.4466(2) 0.15077(11) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.1977(2) -0.1974(2) 0.24919(12) 0.0274(7) Uani 1 1 d . . . . .
O5 O 0.1275(2) 0.4642(2) 0.55509(12) 0.0638(9) Uani 1 1 d . . . . .
C10 C 0.4234(2) -0.1258(2) 0.36699(12) 0.0248(7) Uani 1 1 d . . . . .
H10 H 0.409001 -0.105898 0.339367 0.030 Uiso 1 1 calc R U . . .
C12 C 0.54964(19) 0.0382(2) 0.39220(12) 0.0246(7) Uani 1 1 d . . . . .
C14 C 0.51053(19) 0.05052(19) 0.35212(11) 0.0213(6) Uani 1 1 d . . . . .
C16 C 0.2025(2) -0.2328(2) 0.38767(12) 0.0291(8) Uani 1 1 d . . . . .
H16 H 0.250320 -0.244995 0.403960 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1340(2) 0.4814(2) 0.29274(11) 0.0242(7) Uani 1 1 d . . . . .
C20 C 0.2598(2) -0.0343(2) 0.44721(11) 0.0254(7) Uani 1 1 d . . . . .
C22 C 0.4503(2) -0.0716(2) 0.11602(11) 0.0269(7) Uani 1 1 d . . . . .
C24 C 0.5588(2) 0.0229(2) 0.31709(12) 0.0255(7) Uani 1 1 d . . . . .
H24 H 0.547812 0.024079 0.285315 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3932(2) -0.1525(2) 0.44095(11) 0.0255(7) Uani 1 1 d . . . . .
H26 H 0.358255 -0.150604 0.464118 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3712(2) -0.12304(19) 0.40040(11) 0.0233(7) Uani 1 1 d . . . . .
C30 C 0.6172(2) 0.25601(19) 0.40988(11) 0.0240(7) Uani 1 1 d . . . . .
C32 C 0.3285(2) 0.5974(2) 0.34638(12) 0.0266(7) Uani 1 1 d . . . . .
H32 H 0.306530 0.596960 0.374500 0.032 Uiso 1 1 calc R U . . .
C34 C 0.17708(19) 0.1597(2) 0.39596(11) 0.0238(7) Uani 1 1 d . . . . .
C36 C 0.4172(2) 0.6605(2) 0.30051(13) 0.0306(8) Uani 1 1 d . . . . .
H36 H 0.455760 0.703087 0.297158 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2286(2) 0.45778(19) 0.37573(12) 0.0254(7) Uani 1 1 d . . . . .
C40 C -0.0529(2) 0.1717(2) 0.22862(12) 0.0295(8) Uani 1 1 d . . . . .
C42 C 0.4176(2) 0.2734(2) 0.45752(11) 0.0258(7) Uani 1 1 d . . . . .
H42 H 0.394736 0.231273 0.434243 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3045(2) -0.1696(2) 0.11929(11) 0.0261(7) Uani 1 1 d . . . . .
C46 C 0.3849(2) 0.6592(2) 0.34144(13) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.401562 0.700823 0.366157 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1237(2) 0.5582(2) 0.28373(12) 0.0274(7) Uani 1 1 d . . . . .
H48 H 0.168130 0.598274 0.289449 0.033 Uiso 1 1 calc R U . . .
C50 C 0.0492(2) -0.0002(2) 0.10216(11) 0.0260(7) Uani 1 1 d . . . . .
C52 C 0.1807(2) 0.0297(2) -0.03631(12) 0.0318(8) Uani 1 1 d . . . . .
H52 H 0.163346 0.040538 -0.065954 0.038 Uiso 1 1 calc R U . . .
C54 C 0.5632(2) 0.3985(2) 0.38312(11) 0.0234(7) Uani 1 1 d . . . . .
C56 C 0.59137(19) 0.2174(2) 0.13161(11) 0.0249(7) Uani 1 1 d . . . . .
C58 C 0.4352(2) 0.0008(2) 0.10112(11) 0.0289(7) Uani 1 1 d . . . . .
H58 H 0.393987 0.029613 0.112714 0.035 Uiso 1 1 calc R U . . .
C60 C 0.4657(2) -0.1845(2) 0.44748(12) 0.0295(8) Uani 1 1 d . . . . .
H60 H 0.480018 -0.205179 0.474869 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6225(2) -0.0047(2) 0.33835(12) 0.0299(8) Uani 1 1 d . . . . .
H62 H 0.664206 -0.027408 0.323449 0.036 Uiso 1 1 calc R U . . .
C64 C 0.1922(2) -0.1194(2) 0.24601(11) 0.0239(7) Uani 1 1 d . . . . .
C66 C 0.4464(2) -0.1805(2) 0.18066(12) 0.0275(7) Uani 1 1 d . . . . .
C68 C 0.1672(2) 0.0443(2) 0.04439(11) 0.0265(7) Uani 1 1 d . . . . .
C70 C 0.5155(2) 0.4339(2) 0.35256(12) 0.0268(7) Uani 1 1 d . . . . .
H70 H 0.465155 0.406933 0.338769 0.032 Uiso 1 1 calc R U . . .
C72 C 0.4845(2) 0.3226(2) 0.45051(11) 0.0238(7) Uani 1 1 d . . . . .
C74 C 0.6508(2) 0.2169(2) 0.37319(12) 0.0284(7) Uani 1 1 d . . . . .
H74 H 0.624204 0.212622 0.343148 0.034 Uiso 1 1 calc R U . . .
C76 C -0.1011(2) 0.0746(2) 0.33669(13) 0.0309(8) Uani 1 1 d . . . . .
H76 H -0.107321 0.123956 0.354480 0.037 Uiso 1 1 calc R U . . .
C78 C 0.0589(2) 0.1559(2) 0.07399(11) 0.0258(7) Uani 1 1 d . . . . .
C80 C 0.1426(2) 0.0599(2) 0.00051(11) 0.0285(7) Uani 1 1 d . . . . .
H80 H 0.099448 0.091391 -0.004114 0.034 Uiso 1 1 calc R U . . .
C82 C 0.1215(2) 0.1325(2) 0.42187(11) 0.0265(7) Uani 1 1 d . . . . .
C84 C -0.0350(2) 0.2426(2) 0.32240(12) 0.0283(8) Uani 1 1 d . . . . .
C86 C 0.1731(2) 0.2523(2) 0.45565(13) 0.0357(8) Uani 1 1 d . . . . .
H86 H 0.183403 0.299985 0.476985 0.043 Uiso 1 1 calc R U . . .
C88 C 0.6539(2) 0.1905(2) 0.10806(12) 0.0310(8) Uani 1 1 d . . . . .
H88 H 0.697064 0.169182 0.123717 0.037 Uiso 1 1 calc R U . . .
C90 C 0.0681(2) 0.4235(2) 0.28412(13) 0.0310(8) Uani 1 1 d . . . . .
H90 H 0.074515 0.370699 0.289889 0.037 Uiso 1 1 calc R U . . .
C92 C 0.6380(2) 0.4388(2) 0.40253(12) 0.0277(7) Uani 1 1 d . . . . .
H92 H 0.671817 0.414790 0.423039 0.033 Uiso 1 1 calc R U . . .
C94 C 0.5290(2) 0.2476(2) 0.10809(12) 0.0287(7) Uani 1 1 d . . . . .
H94 H 0.486115 0.265768 0.123790 0.034 Uiso 1 1 calc R U . . .
C96 C 0.0665(2) 0.0581(2) 0.41800(13) 0.0325(8) Uani 1 1 d . . . . .
H96A H 0.083494 0.027746 0.442312 0.049 Uiso 1 1 calc R U . . .
H96B H 0.068161 0.025839 0.388299 0.049 Uiso 1 1 calc R U . . .
H96C H 0.011575 0.071448 0.420830 0.049 Uiso 1 1 calc R U . . .
C98 C 0.6142(2) 0.5479(2) 0.36156(13) 0.0344(8) Uani 1 1 d . . . . .
H98 H 0.631362 0.598819 0.354179 0.041 Uiso 1 1 calc R U . . .
C100 C -0.0553(2) 0.0730(2) 0.30025(12) 0.0292(8) Uani 1 1 d . . . . .
C102 C 0.3930(2) 0.5997(2) 0.26454(12) 0.0299(8) Uani 1 1 d . . . . .
H102 H 0.415016 0.600521 0.236451 0.036 Uiso 1 1 calc R U . . .
C104 C 0.4965(2) -0.15748(19) 0.37362(12) 0.0252(7) Uani 1 1 d . . . . .
H104 H 0.531799 -0.159269 0.350611 0.030 Uiso 1 1 calc R U . . .
C106 C 0.63922(19) 0.1323(2) 0.20573(12) 0.0307(8) Uani 1 1 d . . . . .
C108 C 0.3368(2) 0.5376(2) 0.26955(12) 0.0275(7) Uani 1 1 d . . . . .
H108 H 0.320696 0.495817 0.244833 0.033 Uiso 1 1 calc R U . . .
C110 C 0.3167(2) 0.2444(2) 0.06958(12) 0.0277(7) Uani 1 1 d . . . . .
H110 H 0.340160 0.214940 0.091374 0.033 Uiso 1 1 calc R U . . .
C112 C 0.2014(2) -0.0683(2) 0.47060(13) 0.0340(8) Uani 1 1 d . . . . .
H112 H 0.169657 -0.116385 0.457081 0.041 Uiso 1 1 calc R U . . .
C114 C 0.0020(2) 0.0109(2) 0.13812(12) 0.0313(8) Uani 1 1 d . . . . .
H114 H 0.006457 0.061182 0.157031 0.038 Uiso 1 1 calc R U . . .
C116 C 0.2312(2) -0.0018(2) 0.05045(12) 0.0310(8) Uani 1 1 d . . . . .
H116 H 0.248922 -0.012751 0.080023 0.037 Uiso 1 1 calc R U . . .
F1 F -0.2296(2) -0.2577(3) 0.25407(14) 0.1041(13) Uani 1 1 d . . . . .
C118 C 0.5169(2) 0.3847(2) 0.48502(12) 0.0304(8) Uani 1 1 d . . . . .
H118 H 0.561845 0.419591 0.480514 0.037 Uiso 1 1 calc R U . . .
C120 C 0.3838(2) 0.2852(2) 0.49820(12) 0.0320(8) Uani 1 1 d . . . . .
H120 H 0.337643 0.251708 0.502531 0.038 Uiso 1 1 calc R U . . .
C122 C -0.0184(2) 0.1358(2) 0.05092(12) 0.0299(8) Uani 1 1 d . . . . .
H122 H -0.041822 0.081849 0.046048 0.036 Uiso 1 1 calc R U . . .
C124 C 0.6628(2) 0.5133(2) 0.39187(12) 0.0326(8) Uani 1 1 d . . . . .
H124 H 0.713197 0.540590 0.405357 0.039 Uiso 1 1 calc R U . . .
C126 C 0.1901(2) 0.4298(2) 0.16439(12) 0.0302(8) Uani 1 1 d . . . . .
H126 H 0.172866 0.376943 0.168865 0.036 Uiso 1 1 calc R U . . .
C128 C 0.6487(2) 0.3433(2) 0.26067(13) 0.0338(8) Uani 1 1 d . . . . .
H128 H 0.605609 0.323960 0.275901 0.041 Uiso 1 1 calc R U . . .
C130 C 0.6557(2) 0.2594(2) 0.45390(12) 0.0327(8) Uani 1 1 d . . . . .
H130 H 0.633004 0.284945 0.479242 0.039 Uiso 1 1 calc R U . . .
C132 C -0.1200(2) 0.1215(2) 0.20710(13) 0.0334(8) Uani 1 1 d . . . . .
H132 H -0.142027 0.079655 0.221726 0.040 Uiso 1 1 calc R U . . .
C134 C 0.4437(2) -0.2599(2) 0.16174(13) 0.0324(8) Uani 1 1 d . . . . .
H134 H 0.405156 -0.281103 0.136434 0.039 Uiso 1 1 calc R U . . .
C136 C 0.2099(2) 0.2378(2) 0.41786(12) 0.0302(8) Uani 1 1 d . . . . .
H136 H 0.249685 0.272355 0.407718 0.036 Uiso 1 1 calc R U . . .
C138 C 0.5175(2) -0.1863(2) 0.41385(12) 0.0274(7) Uani 1 1 d . . . . .
H138 H 0.567569 -0.207399 0.418577 0.033 Uiso 1 1 calc R U . . .
C140 C 0.0158(2) 0.2749(2) 0.36149(13) 0.0336(8) Uani 1 1 d . . . . .
H140 H 0.068026 0.258213 0.366351 0.040 Uiso 1 1 calc R U . . .
C142 C 0.1679(3) 0.4856(2) 0.44538(13) 0.0400(9) Uani 1 1 d . . . . .
H142 H 0.123163 0.500252 0.460523 0.048 Uiso 1 1 calc R U . . .
C144 C 0.4302(2) 0.4174(2) 0.14661(13) 0.0296(8) Uani 1 1 d . . . . .
C146 C 0.2907(2) 0.5246(2) 0.14471(12) 0.0321(8) Uani 1 1 d . . . . .
H146 H 0.342276 0.537261 0.135585 0.039 Uiso 1 1 calc R U . . .
C148 C 0.2367(3) 0.4702(2) 0.47028(13) 0.0384(9) Uani 1 1 d . . . . .
H148 H 0.239491 0.474692 0.502525 0.046 Uiso 1 1 calc R U . . .
C150 C 0.5013(2) -0.1519(2) 0.21839(13) 0.0383(9) Uani 1 1 d . . . . .
H150 H 0.502095 -0.098240 0.232588 0.046 Uiso 1 1 calc R U . . .
C152 C 0.0918(2) 0.2352(2) 0.08068(12) 0.0330(8) Uani 1 1 d . . . . .
H152 H 0.144283 0.249593 0.096388 0.040 Uiso 1 1 calc R U . . .
C154 C 0.1632(2) 0.4797(2) 0.39800(13) 0.0332(8) Uani 1 1 d . . . . .
H154 H 0.115624 0.490537 0.380995 0.040 Uiso 1 1 calc R U . . .
C156 C 0.1360(2) -0.2897(2) 0.37707(14) 0.0377(9) Uani 1 1 d . . . . .
H156 H 0.138499 -0.340997 0.385993 0.045 Uiso 1 1 calc R U . . .
C158 C 0.0489(2) 0.5767(2) 0.26645(13) 0.0323(8) Uani 1 1 d . . . . .
H158 H 0.042434 0.629365 0.260448 0.039 Uiso 1 1 calc R U . . .
C160 C 0.0664(2) -0.2720(2) 0.35370(14) 0.0392(9) Uani 1 1 d . . . . .
H160 H 0.020770 -0.310808 0.347411 0.047 Uiso 1 1 calc R U . . .
C162 C 0.2437(2) -0.0161(2) -0.03010(12) 0.0336(8) Uani 1 1 d . . . . .
H162 H 0.269681 -0.036729 -0.055349 0.040 Uiso 1 1 calc R U . . .
C164 C 0.3033(2) 0.3233(2) 0.08308(12) 0.0319(8) Uani 1 1 d . . . . .
C166 C 0.2973(2) 0.4410(2) 0.40135(12) 0.0301(8) Uani 1 1 d . . . . .
H166 H 0.341577 0.424472 0.386375 0.036 Uiso 1 1 calc R U . . .
C167 C 0.2639(2) -0.2409(2) 0.26539(14) 0.0369(9) Uani 1 1 d . . . . .
H16A H 0.255112 -0.255692 0.295278 0.055 Uiso 1 1 calc R U . . .
H16B H 0.314888 -0.206767 0.268005 0.055 Uiso 1 1 calc R U . . .
H16C H 0.266025 -0.289275 0.243688 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5116(2) -0.1128(2) 0.09878(13) 0.0367(9) Uani 1 1 d . . . . .
H21 H 0.522791 -0.161860 0.108651 0.044 Uiso 1 1 calc R U . . .
C85 C 0.1286(2) -0.1413(2) 0.34957(12) 0.0295(8) Uani 1 1 d . . . . .
H85 H 0.126090 -0.090743 0.339682 0.035 Uiso 1 1 calc R U . . .
C43 C -0.1109(2) 0.2694(2) 0.31508(14) 0.0337(8) Uani 1 1 d . . . . .
H43 H -0.145508 0.248796 0.288049 0.040 Uiso 1 1 calc R U . . .
C87 C -0.0163(2) 0.5186(2) 0.25796(13) 0.0341(8) Uani 1 1 d . . . . .
H87 H -0.067307 0.531084 0.245865 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1115(2) -0.1142(2) 0.22608(13) 0.0327(8) Uani 1 1 d . . . . .
H11 H 0.089074 -0.067425 0.219113 0.039 Uiso 1 1 calc R U . . .
C89 C 0.4804(2) 0.0308(2) 0.06938(12) 0.0340(8) Uani 1 1 d . . . . .
H89 H 0.470021 0.079862 0.059301 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6602(2) 0.3041(2) 0.21831(12) 0.0318(8) Uani 1 1 d . . . . .
C91 C 0.0425(2) -0.0747(2) 0.07531(13) 0.0329(8) Uani 1 1 d . . . . .
H91 H 0.074365 -0.083085 0.050854 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6897(2) 0.1358(3) 0.24604(13) 0.0377(9) Uani 1 1 d . . . . .
H23 H 0.702808 0.185033 0.265786 0.045 Uiso 1 1 calc R U . . .
C93 C 0.5278(2) 0.2518(2) 0.06199(13) 0.0360(9) Uani 1 1 d . . . . .
H93 H 0.484425 0.272852 0.046294 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0066(2) 0.4419(2) 0.26723(14) 0.0362(9) Uani 1 1 d . . . . .
H47 H -0.051304 0.402097 0.261974 0.043 Uiso 1 1 calc R U . . .
C95 C -0.0208(2) 0.2323(2) 0.20632(13) 0.0352(9) Uani 1 1 d . . . . .
H95 H 0.025952 0.265880 0.220059 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6530(2) 0.1949(2) 0.06195(12) 0.0334(8) Uani 1 1 d . . . . .
H3 H 0.695893 0.176987 0.046165 0.040 Uiso 1 1 calc R U . . .
C97 C 0.4170(3) 0.3453(2) 0.53210(13) 0.0378(9) Uani 1 1 d . . . . .
H97 H 0.394218 0.352538 0.560092 0.045 Uiso 1 1 calc R U . . .
C49 C 0.0486(3) 0.2937(2) 0.06455(14) 0.0400(9) Uani 1 1 d . . . . .
H49 H 0.071565 0.347727 0.069125 0.048 Uiso 1 1 calc R U . . .
C99 C 0.7227(2) 0.1842(2) 0.38048(14) 0.0370(9) Uani 1 1 d . . . . .
H99 H 0.745717 0.158343 0.355376 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5329(2) 0.0533(2) 0.44004(12) 0.0321(8) Uani 1 1 d . . . . .
H25A H 0.513210 0.002998 0.449697 0.048 Uiso 1 1 calc R U . . .
H25B H 0.491986 0.090726 0.442804 0.048 Uiso 1 1 calc R U . . .
H25C H 0.582355 0.076363 0.459422 0.048 Uiso 1 1 calc R U . . .
C101 C 0.7611(2) 0.1892(3) 0.42416(15) 0.0421(10) Uani 1 1 d . . . . .
H101 H 0.810942 0.167614 0.428937 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4832(3) 0.3956(2) 0.52603(13) 0.0388(9) Uani 1 1 d . . . . .
H51 H 0.505691 0.437266 0.549662 0.047 Uiso 1 1 calc R U . . .
C103 C -0.0459(2) -0.0002(2) 0.27507(15) 0.0394(9) Uani 1 1 d . . . . .
H103 H -0.012922 -0.002020 0.250946 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0104(2) -0.1370(2) 0.08403(15) 0.0391(9) Uani 1 1 d . . . . .
H13 H -0.014486 -0.187641 0.065523 0.047 Uiso 1 1 calc R U . . .
C105 C 0.5408(2) 0.5087(2) 0.34199(13) 0.0338(8) Uani 1 1 d . . . . .
H105 H 0.507499 0.532754 0.321291 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2687(2) -0.0316(2) 0.01342(13) 0.0349(8) Uani 1 1 d . . . . .
H53 H 0.312032 -0.062999 0.017804 0.042 Uiso 1 1 calc R U . . .
C107 C 0.6992(2) 0.4103(3) 0.28115(14) 0.0378(9) Uani 1 1 d . . . . .
H107 H 0.691509 0.435774 0.310564 0.045 Uiso 1 1 calc R U . . .
C27 C -0.0282(3) 0.2727(2) 0.04178(13) 0.0394(9) Uani 1 1 d . . . . .
H27 H -0.057918 0.312474 0.030823 0.047 Uiso 1 1 calc R U . . .
C109 C -0.0513(2) -0.0515(3) 0.14620(14) 0.0382(9) Uani 1 1 d . . . . .
H109 H -0.084131 -0.043490 0.170225 0.046 Uiso 1 1 calc R U . . .
C55 C -0.0611(2) 0.1949(2) 0.03509(12) 0.0357(9) Uani 1 1 d . . . . .
H55 H -0.113681 0.180943 0.019478 0.043 Uiso 1 1 calc R U . . .
C111 C 0.0745(2) -0.1882(2) 0.21939(14) 0.0388(9) Uani 1 1 d . . . . .
H111 H 0.020037 -0.202411 0.206859 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2397(3) 0.5838(2) 0.15202(14) 0.0398(9) Uani 1 1 d . . . . .
H7 H 0.256751 0.636916 0.147873 0.048 Uiso 1 1 calc R U . . .
C113 C 0.4746(2) 0.4350(2) 0.18912(15) 0.0368(9) Uani 1 1 d . . . . .
H113 H 0.452305 0.420287 0.215176 0.044 Uiso 1 1 calc R U . . .
C57 C 0.0624(2) -0.1986(2) 0.33937(14) 0.0374(9) Uani 1 1 d . . . . .
H57 H 0.014692 -0.187271 0.322644 0.045 Uiso 1 1 calc R U . . .
C115 C -0.0857(3) 0.3561(3) 0.38625(15) 0.0452(10) Uani 1 1 d . . . . .
H115 H -0.103504 0.393972 0.408521 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2965(3) 0.2084(2) 0.02497(13) 0.0386(9) Uani 1 1 d . . . . .
H29 H 0.308435 0.155349 0.016104 0.046 Uiso 1 1 calc R U . . .
C117 C 0.5403(3) -0.0110(3) 0.05262(13) 0.0400(9) Uani 1 1 d . . . . .
H117 H 0.570852 0.009368 0.030817 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2306(2) -0.1804(2) 0.13582(13) 0.0344(8) Uani 1 1 d . . . . .
H59 H 0.223647 -0.154831 0.165330 0.041 Uiso 1 1 calc R U . . .
C119 C -0.0568(2) -0.1257(2) 0.11923(14) 0.0388(9) Uani 1 1 d . . . . .
H119 H -0.092675 -0.168601 0.125160 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1752(3) -0.2637(3) 0.06630(14) 0.0444(10) Uani 1 1 d . . . . .
H15 H 0.131349 -0.296058 0.048246 0.053 Uiso 1 1 calc R U . . .
C121 C 0.1665(2) -0.2288(3) 0.10938(14) 0.0397(9) Uani 1 1 d . . . . .
H121 H 0.116673 -0.237415 0.121348 0.048 Uiso 1 1 calc R U . . .
C61 C 0.3051(2) 0.0367(2) 0.46758(13) 0.0355(8) Uani 1 1 d . . . . .
H61 H 0.343932 0.061797 0.451583 0.043 Uiso 1 1 calc R U . . .
C123 C 0.1893(3) -0.0322(2) 0.51373(13) 0.0412(10) Uani 1 1 d . . . . .
H123 H 0.148494 -0.055157 0.529280 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1650(3) 0.5663(2) 0.16520(14) 0.0426(10) Uani 1 1 d . . . . .
H31 H 0.130468 0.607196 0.170027 0.051 Uiso 1 1 calc R U . . .
C125 C 0.1397(2) 0.4890(2) 0.17149(13) 0.0360(9) Uani 1 1 d . . . . .
H125 H 0.087999 0.476903 0.180624 0.043 Uiso 1 1 calc R U . . .
C63 C -0.1379(2) 0.0032(3) 0.34697(14) 0.0391(10) Uani 1 1 d . . . . .
H63 H -0.168666 0.004164 0.372021 0.047 Uiso 1 1 calc R U . . .
C127 C 0.5561(3) -0.0819(3) 0.06723(14) 0.0420(10) Uani 1 1 d . . . . .
H127 H 0.597796 -0.109909 0.055629 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7211(2) 0.0671(3) 0.25758(14) 0.0429(11) Uani 1 1 d . . . . .
H2 H 0.755269 0.070095 0.285302 0.051 Uiso 1 1 calc R U . . .
C129 C 0.2354(3) 0.0360(3) 0.53391(13) 0.0414(10) Uani 1 1 d . . . . .
H129 H 0.227544 0.059676 0.563677 0.050 Uiso 1 1 calc R U . . .
C65 C 0.7275(2) 0.2253(3) 0.46063(14) 0.0426(10) Uani 1 1 d . . . . .
H65 H 0.753352 0.226996 0.490659 0.051 Uiso 1 1 calc R U . . .
C131 C 0.3019(3) 0.4483(2) 0.44844(13) 0.0353(8) Uani 1 1 d . . . . .
H131 H 0.349647 0.438282 0.465671 0.042 Uiso 1 1 calc R U . . .
O3 O 0.2406(3) 0.3003(3) 0.59174(15) 0.0964(15) Uani 1 1 d . . . . .
C33 C 0.4968(2) -0.3089(2) 0.17948(15) 0.0397(9) Uani 1 1 d . . . . .
H33 H 0.494329 -0.363340 0.166341 0.048 Uiso 1 1 calc R U . . .
C133 C 0.7036(2) -0.0047(3) 0.22960(15) 0.0452(11) Uani 1 1 d . . . . .
H133 H 0.726008 -0.050900 0.237520 0.054 Uiso 1 1 calc R U . . .
C67 C -0.1548(2) 0.1322(3) 0.16430(14) 0.0431(10) Uani 1 1 d . . . . .
H67 H -0.199731 0.097032 0.149481 0.052 Uiso 1 1 calc R U . . .
C135 C 0.4642(3) 0.4390(2) 0.10852(16) 0.0439(10) Uani 1 1 d . . . . .
H135 H 0.434000 0.427268 0.079274 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6206(2) 0.0590(3) 0.17801(14) 0.0396(9) Uani 1 1 d . . . . .
H17 H 0.585180 0.055219 0.150676 0.048 Uiso 1 1 calc R U . . .
C137 C 0.5899(2) 0.2252(2) 0.03880(13) 0.0383(9) Uani 1 1 d . . . . .
H137 H 0.589263 0.227791 0.007132 0.046 Uiso 1 1 calc R U . . .
C69 C -0.0095(3) 0.3315(3) 0.39336(14) 0.0423(10) Uani 1 1 d . . . . .
H69 H 0.025300 0.353505 0.420113 0.051 Uiso 1 1 calc R U . . .
C139 C -0.1353(3) 0.3260(2) 0.34724(15) 0.0413(10) Uani 1 1 d . . . . .
H139 H -0.186887 0.344026 0.342231 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3119(3) -0.2055(3) 0.07537(14) 0.0438(10) Uani 1 1 d . . . . .
H35 H 0.361734 -0.198135 0.063255 0.053 Uiso 1 1 calc R U . . .
C141 C 0.5552(3) -0.2002(3) 0.23583(15) 0.0485(11) Uani 1 1 d . . . . .
H141 H 0.593411 -0.179289 0.261305 0.058 Uiso 1 1 calc R U . . .
C71 C 0.7608(3) 0.4401(3) 0.25883(15) 0.0464(10) Uani 1 1 d . . . . .
H71 H 0.794865 0.486591 0.272498 0.056 Uiso 1 1 calc R U . . .
C143 C -0.1297(2) -0.0685(3) 0.32103(16) 0.0455(11) Uani 1 1 d . . . . .
H143 H -0.155487 -0.116696 0.327979 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5531(3) -0.2787(3) 0.21607(15) 0.0457(11) Uani 1 1 d . . . . .
H9 H 0.590299 -0.311845 0.227653 0.055 Uiso 1 1 calc R U . . .
C145 C -0.0841(3) -0.0703(3) 0.28485(16) 0.0456(10) Uani 1 1 d . . . . .
H145 H -0.079025 -0.119708 0.266743 0.055 Uiso 1 1 calc R U . . .
C73 C 0.2937(3) 0.0706(3) 0.51091(14) 0.0455(10) Uani 1 1 d . . . . .
H73 H 0.326025 0.117905 0.525059 0.055 Uiso 1 1 calc R U . . .
C147 C 0.6528(3) -0.0088(3) 0.18964(16) 0.0460(10) Uani 1 1 d . . . . .
H147 H 0.639979 -0.058213 0.170049 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5518(3) 0.4743(3) 0.19369(19) 0.0529(12) Uani 1 1 d . . . . .
H37 H 0.582023 0.487257 0.222895 0.063 Uiso 1 1 calc R U . . .
F4 F -0.1050(3) -0.2695(3) 0.2377(2) 0.1358(19) Uani 1 1 d . . . . .
C149 C -0.0573(2) 0.2433(3) 0.16407(14) 0.0447(11) Uani 1 1 d . . . . .
H149 H -0.036099 0.285406 0.149364 0.054 Uiso 1 1 calc R U . . .
C75 C 0.2593(4) 0.2486(3) -0.00660(15) 0.0589(13) Uani 1 1 d . . . . .
H75 H 0.244410 0.223150 -0.037082 0.071 Uiso 1 1 calc R U . . .
C151 C 0.2475(3) -0.2519(3) 0.04913(15) 0.0545(12) Uani 1 1 d . . . . .
H151 H 0.253253 -0.275820 0.019066 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5847(3) 0.4945(3) 0.1552(2) 0.0618(16) Uani 1 1 d . . . . .
H19 H 0.637782 0.520593 0.158101 0.074 Uiso 1 1 calc R U . . .
C153 C -0.1240(2) 0.1939(3) 0.14338(14) 0.0457(11) Uani 1 1 d . . . . .
H153 H -0.148909 0.202248 0.114617 0.055 Uiso 1 1 calc R U . . .
C77 C -0.0008(3) 0.3680(3) 0.51910(15) 0.0540(12) Uani 1 1 d . . . . .
H77A H 0.043463 0.344484 0.504299 0.065 Uiso 1 1 calc R U . . .
H77B H -0.011023 0.417534 0.506510 0.065 Uiso 1 1 calc R U . . .
C155 C 0.0882(3) 0.4340(3) 0.58145(16) 0.0471(10) Uani 1 1 d . . . . .
C39 C 0.0469(3) 0.1312(3) 0.56221(17) 0.0562(12) Uani 1 1 d . . . . .
H39A H 0.000237 0.141222 0.542101 0.084 Uiso 1 1 calc R U . . .
H39B H 0.073322 0.087706 0.546907 0.084 Uiso 1 1 calc R U . . .
H39C H 0.029049 0.116083 0.590456 0.084 Uiso 1 1 calc R U . . .
C157 C 0.2979(3) 0.2218(3) 0.6447(2) 0.0632(14) Uani 1 1 d . . . . .
H15A H 0.283475 0.238796 0.675335 0.095 Uiso 1 1 calc R U . . .
H15B H 0.350537 0.248856 0.641472 0.095 Uiso 1 1 calc R U . . .
H15C H 0.300191 0.163889 0.640146 0.095 Uiso 1 1 calc R U . . .
C79 C 0.1030(3) 0.2028(3) 0.57281(17) 0.0600(13) Uani 1 1 d . . . . .
H79A H 0.076484 0.247106 0.588053 0.072 Uiso 1 1 calc R U . . .
H79B H 0.120880 0.218650 0.544382 0.072 Uiso 1 1 calc R U . . .
F2 F -0.1404(3) -0.2959(4) 0.30439(18) 0.149(2) Uani 1 1 d . . . . .
C159 C 0.2658(3) 0.3640(3) 0.05083(14) 0.0551(13) Uani 1 1 d . . . . .
H159 H 0.255424 0.417621 0.059366 0.066 Uiso 1 1 calc R U . . .
F3 F -0.1873(3) -0.3762(3) 0.2378(2) 0.141(2) Uani 1 1 d . . . . .
C5 C 0.7232(3) 0.3345(3) 0.19661(15) 0.0583(14) Uani 1 1 d . . . . .
H5 H 0.732506 0.308545 0.167599 0.070 Uiso 1 1 calc R U . . .
C161 C 0.2375(3) 0.2423(3) 0.61080(17) 0.0525(12) Uani 1 1 d . . . . .
C81 C 0.1082(3) 0.4451(3) 0.63177(16) 0.0541(12) Uani 1 1 d . . . . .
H81A H 0.060279 0.457623 0.646431 0.081 Uiso 1 1 calc R U . . .
H81B H 0.150989 0.489135 0.641094 0.081 Uiso 1 1 calc R U . . .
H81C H 0.126360 0.395961 0.640972 0.081 Uiso 1 1 calc R U . . .
C163 C 0.5405(3) 0.4768(3) 0.1131(2) 0.0585(14) Uani 1 1 d . . . . .
H163 H 0.563174 0.490865 0.086962 0.070 Uiso 1 1 calc R U . . .
C41 C 0.2435(4) 0.3269(3) 0.00631(16) 0.0714(17) Uani 1 1 d . . . . .
H41 H 0.217339 0.354924 -0.015339 0.086 Uiso 1 1 calc R U . . .
C165 C 0.7723(3) 0.4020(4) 0.21685(17) 0.0699(17) Uani 1 1 d . . . . .
H165 H 0.814736 0.422350 0.201464 0.084 Uiso 1 1 calc R U . . .
C83 C -0.0746(4) 0.3105(4) 0.51066(18) 0.0706(16) Uani 1 1 d . . . . .
H83A H -0.089672 0.295910 0.477754 0.106 Uiso 1 1 calc R U . . .
H83B H -0.118461 0.335203 0.524477 0.106 Uiso 1 1 calc R U . . .
H83C H -0.064239 0.262536 0.524188 0.106 Uiso 1 1 calc R U . . .
B1 B -0.1661(4) -0.3019(4) 0.2583(3) 0.0693(18) Uani 1 1 d . . . . .
H H 0.219(2) 0.230(2) 0.1806(13) 0.030(10) Uiso 1 1 d . . . . .
HA H 0.336(2) 0.330(2) 0.2458(14) 0.038(11) Uiso 1 1 d . . . . .
HB H 0.460(3) 0.231(3) 0.2770(15) 0.047(12) Uiso 1 1 d . . . . .
HC H 0.155(2) 0.117(2) 0.2252(14) 0.039(11) Uiso 1 1 d . . . . .
HD H 0.351(3) 0.273(3) 0.3265(16) 0.059(14) Uiso 1 1 d . . . . .
HE H 0.390(2) 0.208(2) 0.1770(14) 0.038(11) Uiso 1 1 d . . . . .
HF H 0.419(3) 0.073(3) 0.2162(15) 0.048(12) Uiso 1 1 d . . . . .
HG H 0.190(3) 0.256(3) 0.2788(19) 0.082(18) Uiso 1 1 d . . . . .
HH H 0.272(3) 0.066(3) 0.1719(16) 0.057(14) Uiso 1 1 d . . . . .
HI H 0.309(3) 0.154(3) 0.2579(16) 0.060(14) Uiso 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
Cu1 Cu4 2.5912(6) . ?
Cu1 Cu12 2.4604(6) . ?
Cu1 Cu14 2.4865(6) . ?
Cu1 Cu2 2.5756(6) . ?
Cu1 Cu5 2.4301(7) . ?
Cu1 Cu11 2.4794(6) . ?
Cu1 HE 1.66(4) . ?
Cu1 HF 1.73(4) . ?
Cu1 HH 1.57(5) . ?
Cu1 HI 2.09(5) . ?
Cu4 Cu6 2.5571(6) . ?
Cu4 Cu9 2.5436(6) . ?
Cu4 Cu5 2.9063(6) . ?
Cu4 Cu11 2.9657(7) . ?
Cu4 Cu3 2.9984(7) . ?
Cu4 P2 2.2637(9) . ?
Cu4 H 1.72(4) . ?
Cu4 HA 1.76(4) . ?
Cu4 HE 1.78(4) . ?
Cu6 Cu8 2.4573(6) . ?
Cu6 Cu10 2.4681(6) . ?
Cu6 Cu12 2.6087(6) . ?
Cu6 Cu5 2.4692(6) . ?
Cu6 Cu3 2.4319(6) . ?
Cu6 HA 1.60(4) . ?
Cu6 HB 1.55(4) . ?
Cu6 HD 1.72(5) . ?
Cu8 Cu10 2.7076(6) . ?
Cu8 Cu12 2.6309(7) . ?
Cu8 S20 2.3105(9) . ?
Cu8 P6 2.2272(9) . ?
Cu8 HB 2.09(4) . ?
Cu8 HD 1.75(5) . ?
Cu10 Cu12 2.8573(6) . ?
Cu10 Cu2 2.9010(7) . ?
Cu10 Cu9 2.6658(6) . ?
Cu10 Cu3 2.6793(6) . ?
Cu10 Cu13 2.5857(6) . ?
Cu10 S27 2.2593(8) . ?
Cu10 HD 1.70(5) . ?
Cu10 HG 2.09(6) . ?
Cu10 HI 1.79(5) . ?
Cu12 Cu14 2.7324(7) . ?
Cu12 Cu2 2.9625(7) . ?
Cu12 Cu5 2.7153(7) . ?
Cu12 S20 2.2682(8) . ?
Cu12 HB 2.06(4) . ?
Cu12 HF 1.78(4) . ?
Cu12 HI 1.77(5) . ?
Cu14 Cu2 2.6694(6) . ?
Cu14 S34 2.3106(8) . ?
Cu14 P8 2.2353(9) . ?
Cu14 HF 1.75(4) . ?
Cu7 S20 2.4029(9) . ?
Cu7 S27 2.3628(9) . ?
Cu7 S34 2.3643(9) . ?
Cu7 P1 2.2110(9) . ?
Cu2 Cu9 2.4846(6) . ?
Cu2 Cu11 2.6676(6) . ?
Cu2 Cu13 2.7297(7) . ?
Cu2 S34 2.2637(8) . ?
Cu2 HC 1.61(4) . ?
Cu2 HH 2.04(5) . ?
Cu2 HI 1.86(5) . ?
Cu9 Cu11 2.4229(7) . ?
Cu9 Cu3 2.4842(7) . ?
Cu9 Cu13 2.4284(6) . ?
Cu9 H 1.57(4) . ?
Cu9 HC 1.69(4) . ?
Cu9 HG 1.64(6) . ?
Cu5 P7 2.2201(9) . ?
Cu5 HB 1.78(4) . ?
Cu5 HE 1.69(4) . ?
Cu11 P5 2.2180(9) . ?
Cu11 H 1.80(4) . ?
Cu11 HH 1.65(5) . ?
Cu3 P4 2.2234(9) . ?
Cu3 HA 1.73(4) . ?
Cu3 HG 1.67(6) . ?
Cu13 S27 2.3046(9) . ?
Cu13 P3 2.2148(9) . ?
Cu13 HC 1.86(4) . ?
Cu13 HG 2.03(6) . ?
S20 C14 1.768(3) . ?
S27 C34 1.770(3) . ?
S34 C64 1.770(3) . ?
P1 C1 1.824(4) . ?
P1 C20 1.828(3) . ?
P1 C28 1.823(3) . ?
P4 C4 1.820(3) . ?
P4 C18 1.826(3) . ?
P4 C38 1.825(3) . ?
P6 C30 1.819(3) . ?
P6 C54 1.827(3) . ?
P6 C72 1.827(3) . ?
P8 C22 1.830(3) . ?
P8 C44 1.826(4) . ?
P8 C66 1.831(4) . ?
P2 C6 1.826(3) . ?
P2 C144 1.826(4) . ?
P2 C164 1.830(4) . ?
P5 C50 1.826(4) . ?
P5 C68 1.825(4) . ?
P5 C78 1.820(3) . ?
P3 C40 1.826(4) . ?
P3 C84 1.817(4) . ?
P3 C100 1.824(4) . ?
P7 C56 1.825(3) . ?
P7 C106 1.818(4) . ?
P7 C45 1.821(4) . ?
O1 C12 1.373(4) . ?
O1 C62 1.370(4) . ?
O4 C82 1.377(4) . ?
O4 C86 1.370(5) . ?
O6 C8 1.369(4) . ?
O6 C111 1.375(5) . ?
O7 C79 1.464(6) . ?
O7 C161 1.353(6) . ?
O2 C77 1.436(5) . ?
O2 C155 1.340(5) . ?
C1 C16 1.398(5) . ?
C1 C85 1.391(5) . ?
C4 C32 1.394(5) . ?
C4 C108 1.395(5) . ?
C6 C126 1.393(5) . ?
C6 C146 1.396(5) . ?
C8 C64 1.353(5) . ?
C8 C167 1.470(5) . ?
O5 C155 1.213(5) . ?
C10 H10 0.9500 . ?
C10 C28 1.391(5) . ?
C10 C104 1.393(5) . ?
C12 C14 1.356(4) . ?
C12 C25 1.474(5) . ?
C14 C24 1.440(5) . ?
C16 H16 0.9500 . ?
C16 C156 1.391(5) . ?
C18 C48 1.391(5) . ?
C18 C90 1.392(5) . ?
C20 C112 1.389(5) . ?
C20 C61 1.396(5) . ?
C22 C58 1.401(5) . ?
C22 C21 1.399(5) . ?
C24 H24 0.9500 . ?
C24 C62 1.344(5) . ?
C26 H26 0.9500 . ?
C26 C28 1.400(4) . ?
C26 C60 1.386(5) . ?
C30 C74 1.397(5) . ?
C30 C130 1.395(5) . ?
C32 H32 0.9500 . ?
C32 C46 1.384(5) . ?
C34 C82 1.360(5) . ?
C34 C136 1.432(5) . ?
C36 H36 0.9500 . ?
C36 C46 1.386(5) . ?
C36 C102 1.384(5) . ?
C38 C154 1.393(5) . ?
C38 C166 1.393(5) . ?
C40 C132 1.394(5) . ?
C40 C95 1.397(5) . ?
C42 H42 0.9500 . ?
C42 C72 1.391(5) . ?
C42 C120 1.388(5) . ?
C44 C59 1.387(5) . ?
C44 C35 1.390(5) . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
C48 C158 1.390(5) . ?
C50 C114 1.399(5) . ?
C50 C91 1.393(5) . ?
C52 H52 0.9500 . ?
C52 C80 1.388(5) . ?
C52 C162 1.383(5) . ?
C54 C70 1.388(5) . ?
C54 C92 1.406(5) . ?
C56 C88 1.398(5) . ?
C56 C94 1.379(5) . ?
C58 H58 0.9500 . ?
C58 C89 1.392(5) . ?
C60 H60 0.9500 . ?
C60 C138 1.392(5) . ?
C62 H62 0.9500 . ?
C64 C11 1.440(5) . ?
C66 C134 1.386(5) . ?
C66 C150 1.383(5) . ?
C68 C80 1.399(5) . ?
C68 C116 1.400(5) . ?
C70 H70 0.9500 . ?
C70 C105 1.390(5) . ?
C72 C118 1.398(5) . ?
C74 H74 0.9500 . ?
C74 C99 1.386(5) . ?
C76 H76 0.9500 . ?
C76 C100 1.392(5) . ?
C76 C63 1.397(5) . ?
C78 C122 1.398(5) . ?
C78 C152 1.389(5) . ?
C80 H80 0.9500 . ?
C82 C96 1.481(5) . ?
C84 C140 1.389(5) . ?
C84 C43 1.399(5) . ?
C86 H86 0.9500 . ?
C86 C136 1.344(5) . ?
C88 H88 0.9500 . ?
C88 C3 1.385(5) . ?
C90 H90 0.9500 . ?
C90 C47 1.384(5) . ?
C92 H92 0.9500 . ?
C92 C124 1.386(5) . ?
C94 H94 0.9500 . ?
C94 C93 1.384(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C98 H98 0.9500 . ?
C98 C124 1.384(5) . ?
C98 C105 1.381(6) . ?
C100 C103 1.394(6) . ?
C102 H102 0.9500 . ?
C102 C108 1.386(5) . ?
C104 H104 0.9500 . ?
C104 C138 1.382(5) . ?
C106 C23 1.390(5) . ?
C106 C17 1.389(6) . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C110 C164 1.391(5) . ?
C110 C29 1.381(5) . ?
C112 H112 0.9500 . ?
C112 C123 1.390(5) . ?
C114 H114 0.9500 . ?
C114 C109 1.389(5) . ?
C116 H116 0.9500 . ?
C116 C53 1.385(5) . ?
F1 B1 1.366(7) . ?
C118 H118 0.9500 . ?
C118 C51 1.395(5) . ?
C120 H120 0.9500 . ?
C120 C97 1.370(6) . ?
C122 H122 0.9500 . ?
C122 C55 1.393(5) . ?
C124 H124 0.9500 . ?
C126 H126 0.9500 . ?
C126 C125 1.383(5) . ?
C128 H128 0.9500 . ?
C128 C45 1.385(5) . ?
C128 C107 1.387(6) . ?
C130 H130 0.9500 . ?
C130 C65 1.396(5) . ?
C132 H132 0.9500 . ?
C132 C67 1.392(5) . ?
C134 H134 0.9500 . ?
C134 C33 1.390(5) . ?
C136 H136 0.9500 . ?
C138 H138 0.9500 . ?
C140 H140 0.9500 . ?
C140 C69 1.384(6) . ?
C142 H142 0.9500 . ?
C142 C148 1.376(6) . ?
C142 C154 1.396(5) . ?
C144 C113 1.385(6) . ?
C144 C135 1.399(5) . ?
C146 H146 0.9500 . ?
C146 C7 1.388(5) . ?
C148 H148 0.9500 . ?
C148 C131 1.384(6) . ?
C150 H150 0.9500 . ?
C150 C141 1.387(6) . ?
C152 H152 0.9500 . ?
C152 C49 1.393(5) . ?
C154 H154 0.9500 . ?
C156 H156 0.9500 . ?
C156 C160 1.379(6) . ?
C158 H158 0.9500 . ?
C158 C87 1.386(5) . ?
C160 H160 0.9500 . ?
C160 C57 1.378(6) . ?
C162 H162 0.9500 . ?
C162 C53 1.391(5) . ?
C164 C159 1.393(5) . ?
C166 H166 0.9500 . ?
C166 C131 1.386(5) . ?
C167 H16A 0.9800 . ?
C167 H16B 0.9800 . ?
C167 H16C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C127 1.388(5) . ?
C85 H85 0.9500 . ?
C85 C57 1.391(5) . ?
C43 H43 0.9500 . ?
C43 C139 1.383(6) . ?
C87 H87 0.9500 . ?
C87 C47 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C111 1.331(5) . ?
C89 H89 0.9500 . ?
C89 C117 1.379(6) . ?
C45 C5 1.393(5) . ?
C91 H91 0.9500 . ?
C91 C13 1.390(5) . ?
C23 H23 0.9500 . ?
C23 C2 1.396(6) . ?
C93 H93 0.9500 . ?
C93 C137 1.386(5) . ?
C47 H47 0.9500 . ?
C95 H95 0.9500 . ?
C95 C149 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C137 1.384(5) . ?
C97 H97 0.9500 . ?
C97 C51 1.384(6) . ?
C49 H49 0.9500 . ?
C49 C27 1.388(6) . ?
C99 H99 0.9500 . ?
C99 C101 1.382(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C65 1.372(6) . ?
C51 H51 0.9500 . ?
C103 H103 0.9500 . ?
C103 C145 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C119 1.373(6) . ?
C105 H105 0.9500 . ?
C53 H53 0.9500 . ?
C107 H107 0.9500 . ?
C107 C71 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C55 1.368(6) . ?
C109 H109 0.9500 . ?
C109 C119 1.391(6) . ?
C55 H55 0.9500 . ?
C111 H111 0.9500 . ?
C7 H7 0.9500 . ?
C7 C31 1.374(6) . ?
C113 H113 0.9500 . ?
C113 C37 1.389(6) . ?
C57 H57 0.9500 . ?
C115 H115 0.9500 . ?
C115 C69 1.389(6) . ?
C115 C139 1.369(6) . ?
C29 H29 0.9500 . ?
C29 C75 1.371(6) . ?
C117 H117 0.9500 . ?
C117 C127 1.376(6) . ?
C59 H59 0.9500 . ?
C59 C121 1.396(6) . ?
C119 H119 0.9500 . ?
C15 H15 0.9500 . ?
C15 C121 1.367(6) . ?
C15 C151 1.373(7) . ?
C121 H121 0.9500 . ?
C61 H61 0.9500 . ?
C61 C73 1.380(6) . ?
C123 H123 0.9500 . ?
C123 C129 1.363(6) . ?
C31 H31 0.9500 . ?
C31 C125 1.387(6) . ?
C125 H125 0.9500 . ?
C63 H63 0.9500 . ?
C63 C143 1.377(7) . ?
C127 H127 0.9500 . ?
C2 H2 0.9500 . ?
C2 C133 1.370(7) . ?
C129 H129 0.9500 . ?
C129 C73 1.385(6) . ?
C65 H65 0.9500 . ?
C131 H131 0.9500 . ?
O3 C161 1.203(6) . ?
C33 H33 0.9500 . ?
C33 C9 1.378(6) . ?
C133 H133 0.9500 . ?
C133 C147 1.383(6) . ?
C67 H67 0.9500 . ?
C67 C153 1.380(6) . ?
C135 H135 0.9500 . ?
C135 C163 1.368(7) . ?
C17 H17 0.9500 . ?
C17 C147 1.389(6) . ?
C137 H137 0.9500 . ?
C69 H69 0.9500 . ?
C139 H139 0.9500 . ?
C35 H35 0.9500 . ?
C35 C151 1.383(6) . ?
C141 H141 0.9500 . ?
C141 C9 1.379(7) . ?
C71 H71 0.9500 . ?
C71 C165 1.369(7) . ?
C143 H143 0.9500 . ?
C143 C145 1.384(6) . ?
C9 H9 0.9500 . ?
C145 H145 0.9500 . ?
C73 H73 0.9500 . ?
C147 H147 0.9500 . ?
C37 H37 0.9500 . ?
C37 C19 1.394(7) . ?
F4 B1 1.359(8) . ?
C149 H149 0.9500 . ?
C149 C153 1.375(6) . ?
C75 H75 0.9500 . ?
C75 C41 1.391(7) . ?
C151 H151 0.9500 . ?
C19 H19 0.9500 . ?
C19 C163 1.373(8) . ?
C153 H153 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C83 1.485(7) . ?
C155 C81 1.486(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C79 1.450(7) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C157 C161 1.459(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
F2 B1 1.387(9) . ?
C159 H159 0.9500 . ?
C159 C41 1.388(7) . ?
F3 B1 1.325(9) . ?
C5 H5 0.9500 . ?
C5 C165 1.378(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C163 H163 0.9500 . ?
C41 H41 0.9500 . ?
C165 H165 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 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
Cu4 Cu1 HE 42.9(14) . . ?
Cu4 Cu1 HF 140.0(15) . . ?
Cu4 Cu1 HH 112.3(17) . . ?
Cu4 Cu1 HI 80.0(13) . . ?
Cu12 Cu1 Cu4 107.56(2) . . ?
Cu12 Cu1 Cu14 67.053(19) . . ?
Cu12 Cu1 Cu2 72.025(19) . . ?
Cu12 Cu1 Cu11 133.45(2) . . ?
Cu12 Cu1 HE 109.2(14) . . ?
Cu12 Cu1 HF 46.2(15) . . ?
Cu12 Cu1 HH 116.9(17) . . ?
Cu12 Cu1 HI 44.9(13) . . ?
Cu14 Cu1 Cu4 167.09(2) . . ?
Cu14 Cu1 Cu2 63.621(18) . . ?
Cu14 Cu1 HE 149.2(14) . . ?
Cu14 Cu1 HF 44.7(14) . . ?
Cu14 Cu1 HH 63.1(17) . . ?
Cu14 Cu1 HI 88.5(13) . . ?
Cu2 Cu1 Cu4 103.76(2) . . ?
Cu2 Cu1 HE 146.4(14) . . ?
Cu2 Cu1 HF 95.5(14) . . ?
Cu2 Cu1 HH 52.6(17) . . ?
Cu2 Cu1 HI 45.6(13) . . ?
Cu5 Cu1 Cu4 70.65(2) . . ?
Cu5 Cu1 Cu12 67.45(2) . . ?
Cu5 Cu1 Cu14 115.53(2) . . ?
Cu5 Cu1 Cu2 134.42(2) . . ?
Cu5 Cu1 Cu11 141.31(3) . . ?
Cu5 Cu1 HE 44.0(14) . . ?
Cu5 Cu1 HF 70.9(15) . . ?
Cu5 Cu1 HH 172.4(17) . . ?
Cu5 Cu1 HI 89.9(13) . . ?
Cu11 Cu1 Cu4 71.551(19) . . ?
Cu11 Cu1 Cu14 103.16(2) . . ?
Cu11 Cu1 Cu2 63.670(18) . . ?
Cu11 Cu1 HE 100.3(14) . . ?
Cu11 Cu1 HF 147.8(15) . . ?
Cu11 Cu1 HH 40.8(17) . . ?
Cu11 Cu1 HI 91.5(13) . . ?
HE Cu1 HF 109(2) . . ?
HE Cu1 HH 133(2) . . ?
HE Cu1 HI 110.6(19) . . ?
HF Cu1 HH 107(2) . . ?
HF Cu1 HI 89.5(19) . . ?
HH Cu1 HI 98(2) . . ?
Cu1 Cu4 Cu5 52.085(16) . . ?
Cu1 Cu4 Cu11 52.473(16) . . ?
Cu1 Cu4 Cu3 107.919(19) . . ?
Cu1 Cu4 H 82.4(13) . . ?
Cu1 Cu4 HA 111.0(13) . . ?
Cu1 Cu4 HE 39.3(13) . . ?
Cu6 Cu4 Cu1 73.464(18) . . ?
Cu6 Cu4 Cu5 53.273(16) . . ?
Cu6 Cu4 Cu11 109.84(2) . . ?
Cu6 Cu4 Cu3 51.169(16) . . ?
Cu6 Cu4 H 112.2(12) . . ?
Cu6 Cu4 HA 38.0(13) . . ?
Cu6 Cu4 HE 82.3(13) . . ?
Cu9 Cu4 Cu1 73.520(18) . . ?
Cu9 Cu4 Cu6 74.864(19) . . ?
Cu9 Cu4 Cu5 110.95(2) . . ?
Cu9 Cu4 Cu11 51.485(16) . . ?
Cu9 Cu4 Cu3 52.484(16) . . ?
Cu9 Cu4 H 37.4(12) . . ?
Cu9 Cu4 HA 80.3(13) . . ?
Cu9 Cu4 HE 112.8(13) . . ?
Cu5 Cu4 Cu11 104.161(19) . . ?
Cu5 Cu4 Cu3 104.285(19) . . ?
Cu5 Cu4 H 133.9(12) . . ?
Cu5 Cu4 HA 82.9(13) . . ?
Cu5 Cu4 HE 32.2(13) . . ?
Cu11 Cu4 Cu3 103.881(19) . . ?
Cu11 Cu4 H 33.5(13) . . ?
Cu11 Cu4 HA 130.9(13) . . ?
Cu11 Cu4 HE 81.3(13) . . ?
Cu3 Cu4 H 80.6(13) . . ?
Cu3 Cu4 HA 30.4(13) . . ?
Cu3 Cu4 HE 132.5(13) . . ?
P2 Cu4 Cu1 137.63(3) . . ?
P2 Cu4 Cu6 133.61(3) . . ?
P2 Cu4 Cu9 136.75(3) . . ?
P2 Cu4 Cu5 112.30(3) . . ?
P2 Cu4 Cu11 116.55(3) . . ?
P2 Cu4 Cu3 114.36(3) . . ?
P2 Cu4 H 106.5(12) . . ?
P2 Cu4 HA 104.2(13) . . ?
P2 Cu4 HE 104.1(13) . . ?
H Cu4 HA 111.0(18) . . ?
H Cu4 HE 114.7(18) . . ?
HA Cu4 HE 115.1(18) . . ?
Cu4 Cu6 Cu12 104.19(2) . . ?
Cu4 Cu6 HA 42.8(15) . . ?
Cu4 Cu6 HB 116.3(16) . . ?
Cu4 Cu6 HD 139.2(16) . . ?
Cu8 Cu6 Cu4 166.58(3) . . ?
Cu8 Cu6 Cu10 66.694(18) . . ?
Cu8 Cu6 Cu12 62.489(18) . . ?
Cu8 Cu6 Cu5 102.87(2) . . ?
Cu8 Cu6 HA 149.8(15) . . ?
Cu8 Cu6 HB 57.9(16) . . ?
Cu8 Cu6 HD 45.3(16) . . ?
Cu10 Cu6 Cu4 108.07(2) . . ?
Cu10 Cu6 Cu12 68.436(19) . . ?
Cu10 Cu6 Cu5 130.57(3) . . ?
Cu10 Cu6 HA 108.2(14) . . ?
Cu10 Cu6 HB 111.2(16) . . ?
Cu10 Cu6 HD 43.4(16) . . ?
Cu12 Cu6 HA 145.8(15) . . ?
Cu12 Cu6 HB 52.0(16) . . ?
Cu12 Cu6 HD 91.4(16) . . ?
Cu5 Cu6 Cu4 70.624(19) . . ?
Cu5 Cu6 Cu12 64.582(19) . . ?
Cu5 Cu6 HA 102.0(14) . . ?
Cu5 Cu6 HB 45.7(16) . . ?
Cu5 Cu6 HD 148.0(16) . . ?
Cu3 Cu6 Cu4 73.835(19) . . ?
Cu3 Cu6 Cu8 112.98(2) . . ?
Cu3 Cu6 Cu10 66.290(19) . . ?
Cu3 Cu6 Cu12 131.08(2) . . ?
Cu3 Cu6 Cu5 144.08(2) . . ?
Cu3 Cu6 HA 45.2(14) . . ?
Cu3 Cu6 HB 169.3(16) . . ?
Cu3 Cu6 HD 67.7(16) . . ?
HA Cu6 HB 140(2) . . ?
HA Cu6 HD 109(2) . . ?
HB Cu6 HD 103(2) . . ?
Cu6 Cu8 Cu10 56.843(17) . . ?
Cu6 Cu8 Cu12 61.576(18) . . ?
Cu6 Cu8 HB 38.7(12) . . ?
Cu6 Cu8 HD 44.5(16) . . ?
Cu10 Cu8 HB 87.6(12) . . ?
Cu10 Cu8 HD 37.6(16) . . ?
Cu12 Cu8 Cu10 64.700(18) . . ?
Cu12 Cu8 HB 50.1(12) . . ?
Cu12 Cu8 HD 90.1(16) . . ?
S20 Cu8 Cu6 113.25(3) . . ?
S20 Cu8 Cu10 80.28(2) . . ?
S20 Cu8 Cu12 54.18(2) . . ?
S20 Cu8 HB 100.5(12) . . ?
S20 Cu8 HD 117.8(16) . . ?
P6 Cu8 Cu6 125.64(3) . . ?
P6 Cu8 Cu10 146.10(3) . . ?
P6 Cu8 Cu12 149.14(3) . . ?
P6 Cu8 S20 118.51(3) . . ?
P6 Cu8 HB 113.6(12) . . ?
P6 Cu8 HD 115.8(16) . . ?
HB Cu8 HD 83.1(19) . . ?
Cu6 Cu10 Cu8 56.463(17) . . ?
Cu6 Cu10 Cu12 58.115(17) . . ?
Cu6 Cu10 Cu2 94.27(2) . . ?
Cu6 Cu10 Cu9 74.188(19) . . ?
Cu6 Cu10 Cu3 56.207(17) . . ?
Cu6 Cu10 Cu13 129.13(2) . . ?
Cu6 Cu10 HD 44.2(16) . . ?
Cu6 Cu10 HG 88.4(15) . . ?
Cu6 Cu10 HI 57.0(15) . . ?
Cu8 Cu10 Cu12 56.352(16) . . ?
Cu8 Cu10 Cu2 118.15(2) . . ?
Cu8 Cu10 HD 38.9(16) . . ?
Cu8 Cu10 HG 137.0(15) . . ?
Cu8 Cu10 HI 87.6(15) . . ?
Cu12 Cu10 Cu2 61.918(16) . . ?
Cu12 Cu10 HD 83.7(16) . . ?
Cu12 Cu10 HG 128.1(16) . . ?
Cu12 Cu10 HI 36.5(15) . . ?
Cu2 Cu10 HD 137.6(16) . . ?
Cu2 Cu10 HG 85.2(16) . . ?
Cu2 Cu10 HI 38.3(15) . . ?
Cu9 Cu10 Cu8 129.84(2) . . ?
Cu9 Cu10 Cu12 91.753(19) . . ?
Cu9 Cu10 Cu2 52.810(16) . . ?
Cu9 Cu10 Cu3 55.389(17) . . ?
Cu9 Cu10 HD 108.8(16) . . ?
Cu9 Cu10 HG 38.0(16) . . ?
Cu9 Cu10 HI 55.5(15) . . ?
Cu3 Cu10 Cu8 98.36(2) . . ?
Cu3 Cu10 Cu12 111.91(2) . . ?
Cu3 Cu10 Cu2 107.30(2) . . ?
Cu3 Cu10 HD 61.3(16) . . ?
Cu3 Cu10 HG 38.7(15) . . ?
Cu3 Cu10 HI 91.0(15) . . ?
Cu13 Cu10 Cu8 172.84(2) . . ?
Cu13 Cu10 Cu12 121.14(2) . . ?
Cu13 Cu10 Cu2 59.339(17) . . ?
Cu13 Cu10 Cu9 55.063(17) . . ?
Cu13 Cu10 Cu3 88.79(2) . . ?
Cu13 Cu10 HD 147.8(16) . . ?
Cu13 Cu10 HG 50.1(15) . . ?
Cu13 Cu10 HI 92.6(15) . . ?
S27 Cu10 Cu6 167.64(3) . . ?
S27 Cu10 Cu8 117.22(3) . . ?
S27 Cu10 Cu12 109.58(3) . . ?
S27 Cu10 Cu2 79.42(3) . . ?
S27 Cu10 Cu9 109.27(3) . . ?
S27 Cu10 Cu3 135.75(3) . . ?
S27 Cu10 Cu13 56.32(2) . . ?
S27 Cu10 HD 139.0(16) . . ?
S27 Cu10 HG 101.5(15) . . ?
S27 Cu10 HI 114.5(15) . . ?
HD Cu10 HG 99(2) . . ?
HD Cu10 HI 99(2) . . ?
HG Cu10 HI 93(2) . . ?
Cu1 Cu12 Cu6 74.743(19) . . ?
Cu1 Cu12 Cu8 130.68(2) . . ?
Cu1 Cu12 Cu10 92.95(2) . . ?
Cu1 Cu12 Cu14 56.929(17) . . ?
Cu1 Cu12 Cu2 55.790(16) . . ?
Cu1 Cu12 Cu5 55.744(17) . . ?
Cu1 Cu12 HB 89.6(12) . . ?
Cu1 Cu12 HF 44.8(14) . . ?
Cu1 Cu12 HI 56.3(16) . . ?
Cu6 Cu12 Cu8 55.935(17) . . ?
Cu6 Cu12 Cu10 53.449(16) . . ?
Cu6 Cu12 Cu14 130.53(2) . . ?
Cu6 Cu12 Cu2 89.969(19) . . ?
Cu6 Cu12 Cu5 55.219(17) . . ?
Cu6 Cu12 HB 36.3(12) . . ?
Cu6 Cu12 HF 110.7(14) . . ?
Cu6 Cu12 HI 53.8(16) . . ?
Cu8 Cu12 Cu10 58.948(16) . . ?
Cu8 Cu12 Cu14 168.14(2) . . ?
Cu8 Cu12 Cu2 118.60(2) . . ?
Cu8 Cu12 Cu5 92.18(2) . . ?
Cu8 Cu12 HB 51.3(12) . . ?
Cu8 Cu12 HF 152.8(14) . . ?
Cu8 Cu12 HI 90.5(16) . . ?
Cu10 Cu12 Cu2 59.766(16) . . ?
Cu10 Cu12 HB 84.4(12) . . ?
Cu10 Cu12 HF 136.1(14) . . ?
Cu10 Cu12 HI 37.0(16) . . ?
Cu14 Cu12 Cu10 115.02(2) . . ?
Cu14 Cu12 Cu2 55.728(16) . . ?
Cu14 Cu12 HB 140.4(12) . . ?
Cu14 Cu12 HF 38.8(14) . . ?
Cu14 Cu12 HI 88.0(16) . . ?
Cu2 Cu12 HB 125.0(12) . . ?
Cu2 Cu12 HF 82.1(14) . . ?
Cu2 Cu12 HI 36.4(16) . . ?
Cu5 Cu12 Cu10 107.16(2) . . ?
Cu5 Cu12 Cu14 99.53(2) . . ?
Cu5 Cu12 Cu2 108.676(19) . . ?
Cu5 Cu12 HB 40.9(12) . . ?
Cu5 Cu12 HF 63.0(14) . . ?
Cu5 Cu12 HI 88.4(15) . . ?
S20 Cu12 Cu1 163.22(3) . . ?
S20 Cu12 Cu6 109.29(3) . . ?
S20 Cu12 Cu8 55.69(2) . . ?
S20 Cu12 Cu10 77.74(2) . . ?
S20 Cu12 Cu14 114.27(3) . . ?
S20 Cu12 Cu2 107.50(3) . . ?
S20 Cu12 Cu5 140.24(3) . . ?
S20 Cu12 HB 103.1(12) . . ?
S20 Cu12 HF 138.8(14) . . ?
S20 Cu12 HI 112.1(15) . . ?
HB Cu12 HF 103.0(19) . . ?
HB Cu12 HI 90(2) . . ?
HF Cu12 HI 99(2) . . ?
Cu1 Cu14 Cu12 56.018(17) . . ?
Cu1 Cu14 Cu2 59.815(17) . . ?
Cu1 Cu14 HF 44.2(14) . . ?
Cu12 Cu14 HF 39.6(14) . . ?
Cu2 Cu14 Cu12 66.506(18) . . ?
Cu2 Cu14 HF 91.9(14) . . ?
S34 Cu14 Cu1 110.54(3) . . ?
S34 Cu14 Cu12 80.96(3) . . ?
S34 Cu14 Cu2 53.48(2) . . ?
S34 Cu14 HF 120.5(14) . . ?
P8 Cu14 Cu1 122.39(3) . . ?
P8 Cu14 Cu12 146.01(3) . . ?
P8 Cu14 Cu2 146.18(3) . . ?
P8 Cu14 S34 123.00(4) . . ?
P8 Cu14 HF 111.9(14) . . ?
S27 Cu7 S20 101.38(3) . . ?
S27 Cu7 S34 99.51(3) . . ?
S34 Cu7 S20 99.78(3) . . ?
P1 Cu7 S20 119.09(3) . . ?
P1 Cu7 S27 116.71(3) . . ?
P1 Cu7 S34 117.03(3) . . ?
Cu1 Cu2 Cu10 89.58(2) . . ?
Cu1 Cu2 Cu12 52.186(15) . . ?
Cu1 Cu2 Cu14 56.564(17) . . ?
Cu1 Cu2 Cu11 56.409(17) . . ?
Cu1 Cu2 Cu13 128.09(2) . . ?
Cu1 Cu2 HC 108.2(14) . . ?
Cu1 Cu2 HH 37.7(13) . . ?
Cu1 Cu2 HI 53.2(15) . . ?
Cu10 Cu2 Cu12 58.315(16) . . ?
Cu10 Cu2 HC 84.3(15) . . ?
Cu10 Cu2 HH 125.4(13) . . ?
Cu10 Cu2 HI 36.7(15) . . ?
Cu12 Cu2 HC 134.4(15) . . ?
Cu12 Cu2 HH 85.6(13) . . ?
Cu12 Cu2 HI 34.4(15) . . ?
Cu14 Cu2 Cu10 115.60(2) . . ?
Cu14 Cu2 Cu12 57.766(17) . . ?
Cu14 Cu2 Cu13 165.91(2) . . ?
Cu14 Cu2 HC 152.7(14) . . ?
Cu14 Cu2 HH 55.5(13) . . ?
Cu14 Cu2 HI 88.1(15) . . ?
Cu9 Cu2 Cu1 74.769(19) . . ?
Cu9 Cu2 Cu10 58.730(17) . . ?
Cu9 Cu2 Cu12 93.06(2) . . ?
Cu9 Cu2 Cu14 131.33(2) . . ?
Cu9 Cu2 Cu11 55.966(17) . . ?
Cu9 Cu2 Cu13 55.273(17) . . ?
Cu9 Cu2 HC 42.3(14) . . ?
Cu9 Cu2 HH 87.2(13) . . ?
Cu9 Cu2 HI 59.3(15) . . ?
Cu11 Cu2 Cu10 111.62(2) . . ?
Cu11 Cu2 Cu12 107.30(2) . . ?
Cu11 Cu2 Cu14 93.61(2) . . ?
Cu11 Cu2 Cu13 99.55(2) . . ?
Cu11 Cu2 HC 60.5(14) . . ?
Cu11 Cu2 HH 38.1(13) . . ?
Cu11 Cu2 HI 91.1(15) . . ?
Cu13 Cu2 Cu10 54.570(16) . . ?
Cu13 Cu2 Cu12 112.78(2) . . ?
Cu13 Cu2 HC 41.4(14) . . ?
Cu13 Cu2 HH 137.5(13) . . ?
Cu13 Cu2 HI 86.6(15) . . ?
S34 Cu2 Cu1 109.00(3) . . ?
S34 Cu2 Cu10 103.07(3) . . ?
S34 Cu2 Cu12 76.73(3) . . ?
S34 Cu2 Cu14 55.12(2) . . ?
S34 Cu2 Cu9 161.73(3) . . ?
S34 Cu2 Cu11 141.38(3) . . ?
S34 Cu2 Cu13 114.48(3) . . ?
S34 Cu2 HC 142.1(14) . . ?
S34 Cu2 HH 106.7(13) . . ?
S34 Cu2 HI 107.9(15) . . ?
HC Cu2 HH 98.1(19) . . ?
HC Cu2 HI 100(2) . . ?
HH Cu2 HI 90(2) . . ?
Cu4 Cu9 Cu10 102.64(2) . . ?
Cu4 Cu9 H 41.5(14) . . ?
Cu4 Cu9 HC 136.6(14) . . ?
Cu4 Cu9 HG 115(2) . . ?
Cu10 Cu9 H 143.6(14) . . ?
Cu10 Cu9 HC 90.8(14) . . ?
Cu10 Cu9 HG 52(2) . . ?
Cu2 Cu9 Cu4 107.88(2) . . ?
Cu2 Cu9 Cu10 68.460(19) . . ?
Cu2 Cu9 H 110.7(14) . . ?
Cu2 Cu9 HC 40.0(14) . . ?
Cu2 Cu9 HG 111(2) . . ?
Cu11 Cu9 Cu4 73.28(2) . . ?
Cu11 Cu9 Cu10 129.74(2) . . ?
Cu11 Cu9 Cu2 65.843(19) . . ?
Cu11 Cu9 Cu3 146.27(3) . . ?
Cu11 Cu9 Cu13 116.31(2) . . ?
Cu11 Cu9 H 48.0(14) . . ?
Cu11 Cu9 HC 66.6(14) . . ?
Cu11 Cu9 HG 171.5(19) . . ?
Cu3 Cu9 Cu4 73.21(2) . . ?
Cu3 Cu9 Cu10 62.582(18) . . ?
Cu3 Cu9 Cu2 129.62(2) . . ?
Cu3 Cu9 H 101.9(14) . . ?
Cu3 Cu9 HC 146.3(14) . . ?
Cu3 Cu9 HG 42.0(19) . . ?
Cu13 Cu9 Cu4 163.44(3) . . ?
Cu13 Cu9 Cu10 60.794(18) . . ?
Cu13 Cu9 Cu2 67.494(19) . . ?
Cu13 Cu9 Cu3 97.16(2) . . ?
Cu13 Cu9 H 154.8(14) . . ?
Cu13 Cu9 HC 49.7(14) . . ?
Cu13 Cu9 HG 56(2) . . ?
H Cu9 HC 112(2) . . ?
H Cu9 HG 137(2) . . ?
HC Cu9 HG 106(2) . . ?
Cu1 Cu5 Cu4 57.267(17) . . ?
Cu1 Cu5 Cu6 77.87(2) . . ?
Cu1 Cu5 Cu12 56.808(17) . . ?
Cu1 Cu5 HB 97.7(14) . . ?
Cu1 Cu5 HE 42.9(13) . . ?
Cu4 Cu5 HB 94.6(14) . . ?
Cu4 Cu5 HE 34.1(14) . . ?
Cu6 Cu5 Cu4 56.102(16) . . ?
Cu6 Cu5 Cu12 60.199(17) . . ?
Cu6 Cu5 HB 38.5(14) . . ?
Cu6 Cu5 HE 86.8(14) . . ?
Cu12 Cu5 Cu4 92.892(18) . . ?
Cu12 Cu5 HB 49.3(14) . . ?
Cu12 Cu5 HE 97.8(13) . . ?
P7 Cu5 Cu1 131.95(3) . . ?
P7 Cu5 Cu4 135.77(3) . . ?
P7 Cu5 Cu6 150.13(4) . . ?
P7 Cu5 Cu12 129.66(3) . . ?
P7 Cu5 HB 120.9(14) . . ?
P7 Cu5 HE 115.6(14) . . ?
HB Cu5 HE 123(2) . . ?
Cu1 Cu11 Cu4 55.977(17) . . ?
Cu1 Cu11 Cu2 59.921(17) . . ?
Cu1 Cu11 H 84.2(12) . . ?
Cu1 Cu11 HH 38.6(16) . . ?
Cu4 Cu11 H 31.7(12) . . ?
Cu4 Cu11 HH 94.6(17) . . ?
Cu2 Cu11 Cu4 92.216(19) . . ?
Cu2 Cu11 H 96.3(12) . . ?
Cu2 Cu11 HH 50.0(16) . . ?
Cu9 Cu11 Cu1 77.63(2) . . ?
Cu9 Cu11 Cu4 55.230(17) . . ?
Cu9 Cu11 Cu2 58.191(18) . . ?
Cu9 Cu11 H 40.5(12) . . ?
Cu9 Cu11 HH 99.2(17) . . ?
P5 Cu11 Cu1 145.90(3) . . ?
P5 Cu11 Cu4 136.37(3) . . ?
P5 Cu11 Cu2 130.83(3) . . ?
P5 Cu11 Cu9 136.46(3) . . ?
P5 Cu11 H 120.6(12) . . ?
P5 Cu11 HH 117.2(17) . . ?
H Cu11 HH 121(2) . . ?
Cu4 Cu3 HA 31.0(14) . . ?
Cu4 Cu3 HG 95(2) . . ?
Cu6 Cu3 Cu4 54.996(16) . . ?
Cu6 Cu3 Cu10 57.503(17) . . ?
Cu6 Cu3 Cu9 78.19(2) . . ?
Cu6 Cu3 HA 40.9(13) . . ?
Cu6 Cu3 HG 100(2) . . ?
Cu10 Cu3 Cu4 91.340(19) . . ?
Cu10 Cu3 HA 95.8(13) . . ?
Cu10 Cu3 HG 51.3(19) . . ?
Cu9 Cu3 Cu4 54.307(16) . . ?
Cu9 Cu3 Cu10 62.029(18) . . ?
Cu9 Cu3 HA 82.6(14) . . ?
Cu9 Cu3 HG 41(2) . . ?
P4 Cu3 Cu4 136.39(3) . . ?
P4 Cu3 Cu6 135.63(3) . . ?
P4 Cu3 Cu10 131.43(3) . . ?
P4 Cu3 Cu9 146.12(3) . . ?
P4 Cu3 HA 120.2(14) . . ?
P4 Cu3 HG 117(2) . . ?
HA Cu3 HG 122(2) . . ?
Cu10 Cu13 Cu2 66.090(18) . . ?
Cu10 Cu13 HC 89.7(12) . . ?
Cu10 Cu13 HG 52.2(16) . . ?
Cu2 Cu13 HC 35.0(12) . . ?
Cu2 Cu13 HG 91.0(16) . . ?
Cu9 Cu13 Cu10 64.143(18) . . ?
Cu9 Cu13 Cu2 57.233(17) . . ?
Cu9 Cu13 HC 43.9(13) . . ?
Cu9 Cu13 HG 42.0(16) . . ?
S27 Cu13 Cu10 54.67(2) . . ?
S27 Cu13 Cu2 82.47(3) . . ?
S27 Cu13 Cu9 116.40(3) . . ?
S27 Cu13 HC 117.4(12) . . ?
S27 Cu13 HG 101.8(16) . . ?
P3 Cu13 Cu10 151.89(4) . . ?
P3 Cu13 Cu2 141.73(3) . . ?
P3 Cu13 Cu9 121.73(3) . . ?
P3 Cu13 S27 120.18(3) . . ?
P3 Cu13 HC 113.4(12) . . ?
P3 Cu13 HG 111.3(16) . . ?
HC Cu13 HG 86(2) . . ?
Cu8 S20 Cu7 125.82(4) . . ?
Cu12 S20 Cu8 70.14(3) . . ?
Cu12 S20 Cu7 97.50(3) . . ?
C14 S20 Cu8 111.99(11) . . ?
C14 S20 Cu12 106.98(11) . . ?
C14 S20 Cu7 121.93(11) . . ?
Cu10 S27 Cu7 95.55(3) . . ?
Cu10 S27 Cu13 69.01(3) . . ?
Cu13 S27 Cu7 127.88(4) . . ?
C34 S27 Cu10 108.31(12) . . ?
C34 S27 Cu7 121.57(11) . . ?
C34 S27 Cu13 110.49(11) . . ?
Cu14 S34 Cu7 127.34(4) . . ?
Cu2 S34 Cu14 71.39(3) . . ?
Cu2 S34 Cu7 99.97(3) . . ?
C64 S34 Cu14 115.26(11) . . ?
C64 S34 Cu7 116.60(11) . . ?
C64 S34 Cu2 108.53(11) . . ?
C1 P1 Cu7 116.57(11) . . ?
C1 P1 C20 102.44(15) . . ?
C20 P1 Cu7 115.27(11) . . ?
C28 P1 Cu7 111.93(11) . . ?
C28 P1 C1 106.00(15) . . ?
C28 P1 C20 103.24(15) . . ?
C4 P4 Cu3 114.85(11) . . ?
C4 P4 C18 104.75(15) . . ?
C4 P4 C38 102.01(15) . . ?
C18 P4 Cu3 114.05(11) . . ?
C38 P4 Cu3 114.74(11) . . ?
C38 P4 C18 105.09(15) . . ?
C30 P6 Cu8 115.45(12) . . ?
C30 P6 C54 102.75(15) . . ?
C30 P6 C72 104.86(15) . . ?
C54 P6 Cu8 116.63(11) . . ?
C72 P6 Cu8 111.06(12) . . ?
C72 P6 C54 104.86(15) . . ?
C22 P8 Cu14 114.61(12) . . ?
C22 P8 C66 102.28(15) . . ?
C44 P8 Cu14 116.06(11) . . ?
C44 P8 C22 102.63(16) . . ?
C44 P8 C66 104.56(16) . . ?
C66 P8 Cu14 114.95(11) . . ?
C6 P2 Cu4 115.79(11) . . ?
C6 P2 C164 103.13(16) . . ?
C144 P2 Cu4 114.78(12) . . ?
C144 P2 C6 103.16(16) . . ?
C144 P2 C164 105.20(17) . . ?
C164 P2 Cu4 113.40(12) . . ?
C50 P5 Cu11 113.06(11) . . ?
C68 P5 Cu11 114.52(11) . . ?
C68 P5 C50 103.70(16) . . ?
C78 P5 Cu11 116.02(12) . . ?
C78 P5 C50 104.77(15) . . ?
C78 P5 C68 103.41(15) . . ?
C40 P3 Cu13 112.47(11) . . ?
C84 P3 Cu13 119.98(12) . . ?
C84 P3 C40 103.66(16) . . ?
C84 P3 C100 103.10(16) . . ?
C100 P3 Cu13 111.35(11) . . ?
C100 P3 C40 104.83(17) . . ?
C56 P7 Cu5 116.46(11) . . ?
C106 P7 Cu5 110.54(11) . . ?
C106 P7 C56 105.01(16) . . ?
C106 P7 C45 104.60(17) . . ?
C45 P7 Cu5 115.23(12) . . ?
C45 P7 C56 103.84(16) . . ?
C62 O1 C12 106.7(2) . . ?
C86 O4 C82 106.8(3) . . ?
C8 O6 C111 106.3(3) . . ?
C161 O7 C79 118.1(4) . . ?
C155 O2 C77 115.6(3) . . ?
C16 C1 P1 123.1(3) . . ?
C85 C1 P1 117.3(3) . . ?
C85 C1 C16 119.5(3) . . ?
C32 C4 P4 123.5(3) . . ?
C32 C4 C108 118.6(3) . . ?
C108 C4 P4 117.9(3) . . ?
C126 C6 P2 118.0(3) . . ?
C126 C6 C146 118.9(3) . . ?
C146 C6 P2 123.1(3) . . ?
O6 C8 C167 117.2(3) . . ?
C64 C8 O6 109.9(3) . . ?
C64 C8 C167 132.8(3) . . ?
C28 C10 H10 119.7 . . ?
C28 C10 C104 120.7(3) . . ?
C104 C10 H10 119.7 . . ?
O1 C12 C25 116.4(3) . . ?
C14 C12 O1 109.8(3) . . ?
C14 C12 C25 133.7(3) . . ?
C12 C14 S20 126.8(3) . . ?
C12 C14 C24 106.5(3) . . ?
C24 C14 S20 126.7(2) . . ?
C1 C16 H16 120.3 . . ?
C156 C16 C1 119.4(3) . . ?
C156 C16 H16 120.3 . . ?
C48 C18 P4 123.3(3) . . ?
C48 C18 C90 118.8(3) . . ?
C90 C18 P4 117.9(2) . . ?
C112 C20 P1 123.5(3) . . ?
C112 C20 C61 118.9(3) . . ?
C61 C20 P1 117.6(3) . . ?
C58 C22 P8 117.6(3) . . ?
C21 C22 P8 123.4(3) . . ?
C21 C22 C58 119.0(3) . . ?
C14 C24 H24 126.9 . . ?
C62 C24 C14 106.3(3) . . ?
C62 C24 H24 126.9 . . ?
C28 C26 H26 119.8 . . ?
C60 C26 H26 119.8 . . ?
C60 C26 C28 120.4(3) . . ?
C10 C28 P1 117.7(2) . . ?
C10 C28 C26 119.0(3) . . ?
C26 C28 P1 123.2(3) . . ?
C74 C30 P6 116.6(3) . . ?
C130 C30 P6 124.3(3) . . ?
C130 C30 C74 119.1(3) . . ?
C4 C32 H32 119.7 . . ?
C46 C32 C4 120.6(3) . . ?
C46 C32 H32 119.7 . . ?
C82 C34 S27 126.1(3) . . ?
C82 C34 C136 107.0(3) . . ?
C136 C34 S27 126.9(3) . . ?
C46 C36 H36 120.1 . . ?
C102 C36 H36 120.1 . . ?
C102 C36 C46 119.9(3) . . ?
C154 C38 P4 123.7(3) . . ?
C166 C38 P4 117.3(3) . . ?
C166 C38 C154 119.0(3) . . ?
C132 C40 P3 123.5(3) . . ?
C132 C40 C95 118.9(3) . . ?
C95 C40 P3 117.5(3) . . ?
C72 C42 H42 119.7 . . ?
C120 C42 H42 119.7 . . ?
C120 C42 C72 120.7(3) . . ?
C59 C44 P8 117.9(3) . . ?
C59 C44 C35 118.4(3) . . ?
C35 C44 P8 123.7(3) . . ?
C32 C46 C36 120.2(3) . . ?
C32 C46 H46 119.9 . . ?
C36 C46 H46 119.9 . . ?
C18 C48 H48 119.7 . . ?
C158 C48 C18 120.6(3) . . ?
C158 C48 H48 119.7 . . ?
C114 C50 P5 118.1(3) . . ?
C91 C50 P5 122.9(3) . . ?
C91 C50 C114 118.9(3) . . ?
C80 C52 H52 119.8 . . ?
C162 C52 H52 119.8 . . ?
C162 C52 C80 120.4(3) . . ?
C70 C54 P6 118.1(3) . . ?
C70 C54 C92 118.9(3) . . ?
C92 C54 P6 123.0(3) . . ?
C88 C56 P7 123.4(3) . . ?
C94 C56 P7 117.7(3) . . ?
C94 C56 C88 118.9(3) . . ?
C22 C58 H58 119.9 . . ?
C89 C58 C22 120.2(3) . . ?
C89 C58 H58 119.9 . . ?
C26 C60 H60 120.1 . . ?
C26 C60 C138 119.9(3) . . ?
C138 C60 H60 120.1 . . ?
O1 C62 H62 124.7 . . ?
C24 C62 O1 110.7(3) . . ?
C24 C62 H62 124.7 . . ?
C8 C64 S34 126.2(3) . . ?
C8 C64 C11 106.5(3) . . ?
C11 C64 S34 127.3(3) . . ?
C134 C66 P8 124.1(3) . . ?
C150 C66 P8 117.2(3) . . ?
C150 C66 C134 118.5(3) . . ?
C80 C68 P5 123.1(3) . . ?
C80 C68 C116 118.7(3) . . ?
C116 C68 P5 118.2(3) . . ?
C54 C70 H70 119.8 . . ?
C54 C70 C105 120.5(3) . . ?
C105 C70 H70 119.8 . . ?
C42 C72 P6 117.2(3) . . ?
C42 C72 C118 118.9(3) . . ?
C118 C72 P6 123.9(3) . . ?
C30 C74 H74 119.9 . . ?
C99 C74 C30 120.2(3) . . ?
C99 C74 H74 119.9 . . ?
C100 C76 H76 120.2 . . ?
C100 C76 C63 119.7(4) . . ?
C63 C76 H76 120.2 . . ?
C122 C78 P5 123.3(3) . . ?
C152 C78 P5 117.7(3) . . ?
C152 C78 C122 119.0(3) . . ?
C52 C80 C68 120.6(3) . . ?
C52 C80 H80 119.7 . . ?
C68 C80 H80 119.7 . . ?
O4 C82 C96 116.7(3) . . ?
C34 C82 O4 109.2(3) . . ?
C34 C82 C96 134.1(3) . . ?
C140 C84 P3 118.1(3) . . ?
C140 C84 C43 119.4(4) . . ?
C43 C84 P3 122.4(3) . . ?
O4 C86 H86 124.6 . . ?
C136 C86 O4 110.8(3) . . ?
C136 C86 H86 124.6 . . ?
C56 C88 H88 119.9 . . ?
C3 C88 C56 120.2(3) . . ?
C3 C88 H88 119.9 . . ?
C18 C90 H90 119.6 . . ?
C47 C90 C18 120.7(3) . . ?
C47 C90 H90 119.6 . . ?
C54 C92 H92 119.8 . . ?
C124 C92 C54 120.3(3) . . ?
C124 C92 H92 119.8 . . ?
C56 C94 H94 119.5 . . ?
C56 C94 C93 121.1(3) . . ?
C93 C94 H94 119.5 . . ?
C82 C96 H96A 109.5 . . ?
C82 C96 H96B 109.5 . . ?
C82 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C124 C98 H98 119.8 . . ?
C105 C98 H98 119.8 . . ?
C105 C98 C124 120.3(3) . . ?
C76 C100 P3 123.6(3) . . ?
C76 C100 C103 119.2(3) . . ?
C103 C100 P3 117.1(3) . . ?
C36 C102 H102 120.0 . . ?
C36 C102 C108 119.9(3) . . ?
C108 C102 H102 120.0 . . ?
C10 C104 H104 120.2 . . ?
C138 C104 C10 119.6(3) . . ?
C138 C104 H104 120.2 . . ?
C23 C106 P7 120.9(3) . . ?
C17 C106 P7 120.4(3) . . ?
C17 C106 C23 118.3(4) . . ?
C4 C108 H108 119.6 . . ?
C102 C108 C4 120.8(3) . . ?
C102 C108 H108 119.6 . . ?
C164 C110 H110 119.5 . . ?
C29 C110 H110 119.5 . . ?
C29 C110 C164 121.0(3) . . ?
C20 C112 H112 119.9 . . ?
C20 C112 C123 120.2(4) . . ?
C123 C112 H112 119.9 . . ?
C50 C114 H114 120.0 . . ?
C109 C114 C50 120.1(4) . . ?
C109 C114 H114 120.0 . . ?
C68 C116 H116 119.9 . . ?
C53 C116 C68 120.1(3) . . ?
C53 C116 H116 119.9 . . ?
C72 C118 H118 119.9 . . ?
C51 C118 C72 120.2(4) . . ?
C51 C118 H118 119.9 . . ?
C42 C120 H120 120.0 . . ?
C97 C120 C42 119.9(4) . . ?
C97 C120 H120 120.0 . . ?
C78 C122 H122 120.1 . . ?
C55 C122 C78 119.8(4) . . ?
C55 C122 H122 120.1 . . ?
C92 C124 H124 120.0 . . ?
C98 C124 C92 119.9(3) . . ?
C98 C124 H124 120.0 . . ?
C6 C126 H126 119.6 . . ?
C125 C126 C6 120.8(3) . . ?
C125 C126 H126 119.6 . . ?
C45 C128 H128 119.6 . . ?
C45 C128 C107 120.9(3) . . ?
C107 C128 H128 119.6 . . ?
C30 C130 H130 120.1 . . ?
C30 C130 C65 119.9(4) . . ?
C65 C130 H130 120.1 . . ?
C40 C132 H132 119.8 . . ?
C67 C132 C40 120.3(4) . . ?
C67 C132 H132 119.8 . . ?
C66 C134 H134 119.7 . . ?
C66 C134 C33 120.6(4) . . ?
C33 C134 H134 119.7 . . ?
C34 C136 H136 126.9 . . ?
C86 C136 C34 106.2(3) . . ?
C86 C136 H136 126.9 . . ?
C60 C138 H138 119.8 . . ?
C104 C138 C60 120.4(3) . . ?
C104 C138 H138 119.8 . . ?
C84 C140 H140 120.0 . . ?
C69 C140 C84 120.0(4) . . ?
C69 C140 H140 120.0 . . ?
C148 C142 H142 119.8 . . ?
C148 C142 C154 120.4(4) . . ?
C154 C142 H142 119.8 . . ?
C113 C144 P2 117.6(3) . . ?
C113 C144 C135 119.3(4) . . ?
C135 C144 P2 123.1(3) . . ?
C6 C146 H146 120.0 . . ?
C7 C146 C6 119.9(4) . . ?
C7 C146 H146 120.0 . . ?
C142 C148 H148 119.9 . . ?
C142 C148 C131 120.1(4) . . ?
C131 C148 H148 119.9 . . ?
C66 C150 H150 119.4 . . ?
C66 C150 C141 121.1(4) . . ?
C141 C150 H150 119.4 . . ?
C78 C152 H152 119.7 . . ?
C78 C152 C49 120.6(4) . . ?
C49 C152 H152 119.7 . . ?
C38 C154 C142 119.8(4) . . ?
C38 C154 H154 120.1 . . ?
C142 C154 H154 120.1 . . ?
C16 C156 H156 119.8 . . ?
C160 C156 C16 120.5(4) . . ?
C160 C156 H156 119.8 . . ?
C48 C158 H158 119.9 . . ?
C87 C158 C48 120.1(3) . . ?
C87 C158 H158 119.9 . . ?
C156 C160 H160 119.7 . . ?
C57 C160 C156 120.6(4) . . ?
C57 C160 H160 119.7 . . ?
C52 C162 H162 120.3 . . ?
C52 C162 C53 119.4(3) . . ?
C53 C162 H162 120.3 . . ?
C110 C164 P2 118.0(3) . . ?
C110 C164 C159 118.2(4) . . ?
C159 C164 P2 123.7(3) . . ?
C38 C166 H166 119.6 . . ?
C131 C166 C38 120.8(3) . . ?
C131 C166 H166 119.6 . . ?
C8 C167 H16A 109.5 . . ?
C8 C167 H16B 109.5 . . ?
C8 C167 H16C 109.5 . . ?
H16A C167 H16B 109.5 . . ?
H16A C167 H16C 109.5 . . ?
H16B C167 H16C 109.5 . . ?
C22 C21 H21 120.1 . . ?
C127 C21 C22 119.9(4) . . ?
C127 C21 H21 120.1 . . ?
C1 C85 H85 119.8 . . ?
C1 C85 C57 120.4(3) . . ?
C57 C85 H85 119.8 . . ?
C84 C43 H43 120.0 . . ?
C139 C43 C84 119.9(4) . . ?
C139 C43 H43 120.0 . . ?
C158 C87 H87 120.2 . . ?
C158 C87 C47 119.7(3) . . ?
C47 C87 H87 120.2 . . ?
C64 C11 H11 126.9 . . ?
C111 C11 C64 106.2(3) . . ?
C111 C11 H11 126.9 . . ?
C58 C89 H89 120.1 . . ?
C117 C89 C58 119.9(4) . . ?
C117 C89 H89 120.1 . . ?
C128 C45 P7 118.4(3) . . ?
C128 C45 C5 118.2(4) . . ?
C5 C45 P7 123.4(3) . . ?
C50 C91 H91 119.8 . . ?
C13 C91 C50 120.5(4) . . ?
C13 C91 H91 119.8 . . ?
C106 C23 H23 119.9 . . ?
C106 C23 C2 120.2(4) . . ?
C2 C23 H23 119.9 . . ?
C94 C93 H93 120.1 . . ?
C94 C93 C137 119.8(3) . . ?
C137 C93 H93 120.1 . . ?
C90 C47 C87 120.1(3) . . ?
C90 C47 H47 120.0 . . ?
C87 C47 H47 120.0 . . ?
C40 C95 H95 120.0 . . ?
C149 C95 C40 120.0(4) . . ?
C149 C95 H95 120.0 . . ?
C88 C3 H3 119.9 . . ?
C137 C3 C88 120.3(3) . . ?
C137 C3 H3 119.9 . . ?
C120 C97 H97 119.6 . . ?
C120 C97 C51 120.8(3) . . ?
C51 C97 H97 119.6 . . ?
C152 C49 H49 120.1 . . ?
C27 C49 C152 119.7(4) . . ?
C27 C49 H49 120.1 . . ?
C74 C99 H99 119.9 . . ?
C101 C99 C74 120.2(4) . . ?
C101 C99 H99 119.9 . . ?
C12 C25 H25A 109.5 . . ?
C12 C25 H25B 109.5 . . ?
C12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C99 C101 H101 119.9 . . ?
C65 C101 C99 120.2(4) . . ?
C65 C101 H101 119.9 . . ?
C118 C51 H51 120.2 . . ?
C97 C51 C118 119.6(4) . . ?
C97 C51 H51 120.2 . . ?
C100 C103 H103 119.7 . . ?
C145 C103 C100 120.6(4) . . ?
C145 C103 H103 119.7 . . ?
C91 C13 H13 119.8 . . ?
C119 C13 C91 120.4(4) . . ?
C119 C13 H13 119.8 . . ?
C70 C105 H105 120.0 . . ?
C98 C105 C70 120.0(3) . . ?
C98 C105 H105 120.0 . . ?
C116 C53 C162 120.7(3) . . ?
C116 C53 H53 119.6 . . ?
C162 C53 H53 119.6 . . ?
C128 C107 H107 120.0 . . ?
C71 C107 C128 120.0(4) . . ?
C71 C107 H107 120.0 . . ?
C49 C27 H27 120.0 . . ?
C55 C27 C49 120.1(4) . . ?
C55 C27 H27 120.0 . . ?
C114 C109 H109 119.9 . . ?
C114 C109 C119 120.2(4) . . ?
C119 C109 H109 119.9 . . ?
C122 C55 H55 119.6 . . ?
C27 C55 C122 120.8(4) . . ?
C27 C55 H55 119.6 . . ?
O6 C111 H111 124.5 . . ?
C11 C111 O6 111.0(3) . . ?
C11 C111 H111 124.5 . . ?
C146 C7 H7 119.7 . . ?
C31 C7 C146 120.6(4) . . ?
C31 C7 H7 119.7 . . ?
C144 C113 H113 120.0 . . ?
C144 C113 C37 120.1(4) . . ?
C37 C113 H113 120.0 . . ?
C160 C57 C85 119.6(4) . . ?
C160 C57 H57 120.2 . . ?
C85 C57 H57 120.2 . . ?
C69 C115 H115 119.9 . . ?
C139 C115 H115 119.9 . . ?
C139 C115 C69 120.2(4) . . ?
C110 C29 H29 119.7 . . ?
C75 C29 C110 120.5(4) . . ?
C75 C29 H29 119.7 . . ?
C89 C117 H117 119.8 . . ?
C127 C117 C89 120.5(3) . . ?
C127 C117 H117 119.8 . . ?
C44 C59 H59 119.8 . . ?
C44 C59 C121 120.4(4) . . ?
C121 C59 H59 119.8 . . ?
C13 C119 C109 119.9(4) . . ?
C13 C119 H119 120.0 . . ?
C109 C119 H119 120.0 . . ?
C121 C15 H15 120.0 . . ?
C121 C15 C151 120.0(4) . . ?
C151 C15 H15 120.0 . . ?
C59 C121 H121 119.9 . . ?
C15 C121 C59 120.1(4) . . ?
C15 C121 H121 119.9 . . ?
C20 C61 H61 120.0 . . ?
C73 C61 C20 120.1(4) . . ?
C73 C61 H61 120.0 . . ?
C112 C123 H123 119.7 . . ?
C129 C123 C112 120.6(4) . . ?
C129 C123 H123 119.7 . . ?
C7 C31 H31 119.9 . . ?
C7 C31 C125 120.1(4) . . ?
C125 C31 H31 119.9 . . ?
C126 C125 C31 119.7(4) . . ?
C126 C125 H125 120.2 . . ?
C31 C125 H125 120.2 . . ?
C76 C63 H63 119.8 . . ?
C143 C63 C76 120.5(4) . . ?
C143 C63 H63 119.8 . . ?
C21 C127 H127 119.7 . . ?
C117 C127 C21 120.5(4) . . ?
C117 C127 H127 119.7 . . ?
C23 C2 H2 119.4 . . ?
C133 C2 C23 121.1(4) . . ?
C133 C2 H2 119.4 . . ?
C123 C129 H129 120.1 . . ?
C123 C129 C73 119.8(4) . . ?
C73 C129 H129 120.1 . . ?
C130 C65 H65 119.8 . . ?
C101 C65 C130 120.4(4) . . ?
C101 C65 H65 119.8 . . ?
C148 C131 C166 119.8(4) . . ?
C148 C131 H131 120.1 . . ?
C166 C131 H131 120.1 . . ?
C134 C33 H33 119.9 . . ?
C9 C33 C134 120.2(4) . . ?
C9 C33 H33 119.9 . . ?
C2 C133 H133 120.5 . . ?
C2 C133 C147 119.0(4) . . ?
C147 C133 H133 120.5 . . ?
C132 C67 H67 120.0 . . ?
C153 C67 C132 120.0(4) . . ?
C153 C67 H67 120.0 . . ?
C144 C135 H135 119.7 . . ?
C163 C135 C144 120.5(5) . . ?
C163 C135 H135 119.7 . . ?
C106 C17 H17 119.5 . . ?
C147 C17 C106 121.0(4) . . ?
C147 C17 H17 119.5 . . ?
C93 C137 H137 120.1 . . ?
C3 C137 C93 119.7(3) . . ?
C3 C137 H137 120.1 . . ?
C140 C69 C115 120.0(4) . . ?
C140 C69 H69 120.0 . . ?
C115 C69 H69 120.0 . . ?
C43 C139 H139 119.8 . . ?
C115 C139 C43 120.4(4) . . ?
C115 C139 H139 119.8 . . ?
C44 C35 H35 119.7 . . ?
C151 C35 C44 120.7(4) . . ?
C151 C35 H35 119.7 . . ?
C150 C141 H141 120.1 . . ?
C9 C141 C150 119.8(4) . . ?
C9 C141 H141 120.1 . . ?
C107 C71 H71 120.3 . . ?
C165 C71 C107 119.5(4) . . ?
C165 C71 H71 120.3 . . ?
C63 C143 H143 120.0 . . ?
C63 C143 C145 120.0(4) . . ?
C145 C143 H143 120.0 . . ?
C33 C9 C141 119.8(4) . . ?
C33 C9 H9 120.1 . . ?
C141 C9 H9 120.1 . . ?
C103 C145 C143 120.0(4) . . ?
C103 C145 H145 120.0 . . ?
C143 C145 H145 120.0 . . ?
C61 C73 C129 120.4(4) . . ?
C61 C73 H73 119.8 . . ?
C129 C73 H73 119.8 . . ?
C133 C147 C17 120.4(4) . . ?
C133 C147 H147 119.8 . . ?
C17 C147 H147 119.8 . . ?
C113 C37 H37 120.2 . . ?
C113 C37 C19 119.6(5) . . ?
C19 C37 H37 120.2 . . ?
C95 C149 H149 119.8 . . ?
C153 C149 C95 120.5(4) . . ?
C153 C149 H149 119.8 . . ?
C29 C75 H75 120.2 . . ?
C29 C75 C41 119.5(4) . . ?
C41 C75 H75 120.2 . . ?
C15 C151 C35 120.3(4) . . ?
C15 C151 H151 119.8 . . ?
C35 C151 H151 119.8 . . ?
C37 C19 H19 119.9 . . ?
C163 C19 C37 120.2(4) . . ?
C163 C19 H19 119.9 . . ?
C67 C153 H153 119.9 . . ?
C149 C153 C67 120.1(4) . . ?
C149 C153 H153 119.9 . . ?
O2 C77 H77A 110.2 . . ?
O2 C77 H77B 110.2 . . ?
O2 C77 C83 107.3(4) . . ?
H77A C77 H77B 108.5 . . ?
C83 C77 H77A 110.2 . . ?
C83 C77 H77B 110.2 . . ?
O2 C155 C81 112.1(4) . . ?
O5 C155 O2 122.5(4) . . ?
O5 C155 C81 125.5(4) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C79 C39 H39A 109.5 . . ?
C79 C39 H39B 109.5 . . ?
C79 C39 H39C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C161 C157 H15A 109.5 . . ?
C161 C157 H15B 109.5 . . ?
C161 C157 H15C 109.5 . . ?
O7 C79 H79A 109.9 . . ?
O7 C79 H79B 109.9 . . ?
C39 C79 O7 109.1(4) . . ?
C39 C79 H79A 109.9 . . ?
C39 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C164 C159 H159 119.7 . . ?
C41 C159 C164 120.6(4) . . ?
C41 C159 H159 119.7 . . ?
C45 C5 H5 119.7 . . ?
C165 C5 C45 120.6(4) . . ?
C165 C5 H5 119.7 . . ?
O7 C161 C157 111.3(4) . . ?
O3 C161 O7 121.3(5) . . ?
O3 C161 C157 127.4(5) . . ?
C155 C81 H81A 109.5 . . ?
C155 C81 H81B 109.5 . . ?
C155 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C135 C163 C19 120.4(4) . . ?
C135 C163 H163 119.8 . . ?
C19 C163 H163 119.8 . . ?
C75 C41 H41 120.0 . . ?
C159 C41 C75 120.0(4) . . ?
C159 C41 H41 120.0 . . ?
C71 C165 C5 120.8(4) . . ?
C71 C165 H165 119.6 . . ?
C5 C165 H165 119.6 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
F1 B1 F2 107.2(6) . . ?
F4 B1 F1 109.0(5) . . ?
F4 B1 F2 108.0(6) . . ?
F3 B1 F1 110.0(6) . . ?
F3 B1 F4 108.5(7) . . ?
F3 B1 F2 113.9(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 -0.059 0.158 0.448 18.5 0.0 ?
2 -0.353 0.500 1.000 1048.9 195.7 ?
3 0.059 0.842 0.552 18.5 0.0 ?
4 0.206 0.611 0.547 9.5 0.0 ?
5 0.302 0.651 0.449 25.8 0.0 ?
6 0.351 0.389 0.728 19.0 0.0 ?
7 0.649 0.611 0.272 19.0 0.0 ?
8 0.698 0.349 0.551 25.8 0.0 ?
9 0.794 0.389 0.453 9.5 0.0 ?

_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
;
####################################################################### 
# 
# 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_cu-p-s_auto
_database_code_depnum_ccdc_archive 'CCDC 2417860'
loop_
_audit_author_name
_audit_author_address
'Ziyi Liu'
;South China University of Technology
China
;
_audit_update_record             
;
2025-01-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu1(PPh3)2(OH)
_chemical_formula_moiety         '0.16(C36 H31 Cu O P2)'
_chemical_formula_sum            'C5.92 H5.28 Cu0.16 O0.04 P0.32'
_chemical_formula_weight         97.14
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.3719(3)
_cell_length_b                   13.1858(3)
_cell_length_c                   18.6775(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3046.92(12)
_cell_formula_units_Z            25
_cell_measurement_reflns_used    15406
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.0900
_cell_measurement_theta_min      2.2540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19502
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.947
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.818
_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   7.00   0.50    0.20    --   -4.93 -11.00 -96.00  172
  2  ω    -10.00  76.00   0.50    0.20    --    4.00  57.00-180.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                6869
_reflns_number_total             7603
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 2721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.040
_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)+(0.0535P)²+2.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
_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 0.80126(3) 0.50105(3) 0.72464(2) 0.01831(11) Uani 1 1 d . . . . .
P002 P 0.80369(8) 0.40202(6) 0.62582(5) 0.01764(17) Uani 1 1 d . . . . .
P003 P 0.74340(7) 0.66233(6) 0.71276(5) 0.01831(18) Uani 1 1 d . . . . .
O1 O 0.8238(6) 0.4208(4) 0.8264(3) 0.0880(17) Uani 1 1 d . . . . .
H1 H 0.798292 0.455831 0.859936 0.132 Uiso 1 1 calc R U . . .
C1 C 0.7895(3) 0.7252(3) 0.63116(19) 0.0225(7) Uani 1 1 d . . . . .
C2 C 0.7325(4) 0.7155(3) 0.5671(2) 0.0299(9) Uani 1 1 d . . . . .
H2 H 0.665083 0.681014 0.566731 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8910(3) 0.7726(3) 0.6298(2) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.932451 0.777183 0.672482 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9315(4) 0.8127(3) 0.5665(2) 0.0324(9) Uani 1 1 d . . . . .
H4 H 0.999922 0.845448 0.566251 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7736(4) 0.7557(4) 0.5036(2) 0.0393(11) Uani 1 1 d . . . . .
H5 H 0.733762 0.749361 0.460298 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8726(4) 0.8051(3) 0.5036(2) 0.0386(11) Uani 1 1 d . . . . .
H6 H 0.900009 0.833656 0.460627 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7788(3) 0.7512(3) 0.78410(19) 0.0193(7) Uani 1 1 d . . . . .
C8 C 0.8049(3) 0.7115(3) 0.85126(19) 0.0241(7) Uani 1 1 d . . . . .
H8 H 0.804416 0.640149 0.858482 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7799(3) 0.8565(3) 0.7746(2) 0.0248(7) Uani 1 1 d . . . . .
H9 H 0.761165 0.884609 0.729462 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8314(3) 0.7757(3) 0.9075(2) 0.0278(8) Uani 1 1 d . . . . .
H10 H 0.848008 0.747925 0.953172 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8083(3) 0.9204(3) 0.8311(2) 0.0270(8) Uani 1 1 d . . . . .
H11 H 0.810018 0.991733 0.824008 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8340(3) 0.8801(3) 0.8977(2) 0.0269(8) Uani 1 1 d . . . . .
H12 H 0.853265 0.923566 0.936201 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5967(3) 0.6727(3) 0.70882(19) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.5343(3) 0.5924(3) 0.7335(2) 0.0297(8) Uani 1 1 d . . . . .
H14 H 0.568298 0.532665 0.750888 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5443(3) 0.7599(3) 0.6829(2) 0.0274(8) Uani 1 1 d . . . . .
H15 H 0.585906 0.815498 0.666061 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4211(4) 0.5993(4) 0.7328(3) 0.0368(10) Uani 1 1 d . . . . .
H16 H 0.378856 0.544198 0.749781 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4326(4) 0.7655(3) 0.6817(2) 0.0320(9) Uani 1 1 d . . . . .
H17 H 0.397668 0.824000 0.663166 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3714(3) 0.6845(4) 0.7080(2) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.294742 0.688877 0.708556 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6668(3) 0.4035(3) 0.58953(18) 0.0184(7) Uani 1 1 d . . . . .
C20 C 0.5832(3) 0.3694(3) 0.6335(2) 0.0265(8) Uani 1 1 d . . . . .
H20 H 0.599441 0.342342 0.679337 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6414(3) 0.4433(3) 0.5226(2) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.697471 0.467901 0.492474 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5354(3) 0.4475(3) 0.4996(2) 0.0290(8) Uani 1 1 d . . . . .
H22 H 0.518817 0.473735 0.453501 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4767(3) 0.3747(3) 0.6110(2) 0.0322(9) Uani 1 1 d . . . . .
H23 H 0.420212 0.351817 0.641407 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4531(4) 0.4134(3) 0.5439(2) 0.0313(9) Uani 1 1 d . . . . .
H24 H 0.380181 0.416644 0.528175 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8296(3) 0.2676(3) 0.64173(18) 0.0193(7) Uani 1 1 d . . . . .
C26 C 0.9138(3) 0.2443(3) 0.6887(2) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.952920 0.297433 0.711348 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7720(3) 0.1891(3) 0.6098(2) 0.0240(8) Uani 1 1 d . . . . .
H27 H 0.713794 0.204229 0.578407 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7991(4) 0.0883(3) 0.6236(2) 0.0279(8) Uani 1 1 d . . . . .
H28 H 0.759433 0.035103 0.601545 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9409(3) 0.1433(3) 0.7027(2) 0.0292(8) Uani 1 1 d . . . . .
H29 H 0.998178 0.127848 0.734702 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8837(3) 0.0656(3) 0.6696(2) 0.0277(8) Uani 1 1 d . . . . .
H30 H 0.902666 -0.003113 0.678474 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8894(3) 0.4330(3) 0.54966(19) 0.0207(7) Uani 1 1 d . . . . .
C32 C 0.9360(3) 0.5282(3) 0.5459(2) 0.0286(8) Uani 1 1 d . . . . .
H32 H 0.926072 0.574841 0.584093 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9072(3) 0.3640(3) 0.4936(2) 0.0268(8) Uani 1 1 d . . . . .
H33 H 0.877060 0.297833 0.496122 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9686(4) 0.3920(3) 0.4345(2) 0.0323(9) Uani 1 1 d . . . . .
H34 H 0.980197 0.345167 0.396646 0.039 Uiso 1 1 calc R U . . .
C35 C 0.9976(4) 0.5562(3) 0.4865(3) 0.0355(10) Uani 1 1 d . . . . .
H35 H 1.028984 0.621882 0.484420 0.043 Uiso 1 1 calc R U . . .
C36 C 1.0131(4) 0.4892(3) 0.4311(2) 0.0345(9) Uani 1 1 d . . . . .
H36 H 1.054085 0.509009 0.390461 0.041 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 P002 2.2612(9) . ?
Cu1 P003 2.2548(9) . ?
Cu1 O1 2.193(5) . ?
P002 C19 1.824(4) . ?
P002 C25 1.825(3) . ?
P002 C31 1.821(4) . ?
P003 C1 1.827(4) . ?
P003 C7 1.828(3) . ?
P003 C13 1.821(4) . ?
O1 H1 0.8400 . ?
C1 C2 1.394(5) . ?
C1 C3 1.403(6) . ?
C2 H2 0.9500 . ?
C2 C5 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C8 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 C15 1.406(5) . ?
C14 H14 0.9500 . ?
C14 C16 1.403(6) . ?
C15 H15 0.9500 . ?
C15 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C18 1.361(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(5) . ?
C19 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C23 1.384(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9500 . ?
C22 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(5) . ?
C25 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C29 1.398(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C28 H28 0.9500 . ?
C28 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 C33 1.404(5) . ?
C32 H32 0.9500 . ?
C32 C35 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(6) . ?
C34 H34 0.9500 . ?
C34 C36 1.397(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(7) . ?
C36 H36 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
P003 Cu1 P002 117.94(3) . . ?
O1 Cu1 P002 115.28(13) . . ?
O1 Cu1 P003 125.50(14) . . ?
C19 P002 Cu1 106.56(11) . . ?
C19 P002 C25 103.49(16) . . ?
C25 P002 Cu1 115.47(12) . . ?
C31 P002 Cu1 121.07(13) . . ?
C31 P002 C19 104.36(16) . . ?
C31 P002 C25 104.05(16) . . ?
C1 P003 Cu1 114.29(12) . . ?
C1 P003 C7 104.02(16) . . ?
C7 P003 Cu1 117.19(12) . . ?
C13 P003 Cu1 113.02(12) . . ?
C13 P003 C1 104.08(18) . . ?
C13 P003 C7 102.71(16) . . ?
Cu1 O1 H1 109.5 . . ?
C2 C1 P003 121.1(3) . . ?
C2 C1 C3 118.6(4) . . ?
C3 C1 P003 119.8(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C5 120.7(4) . . ?
C5 C2 H2 119.7 . . ?
C1 C3 H3 119.7 . . ?
C4 C3 C1 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C6 C4 C3 120.3(4) . . ?
C6 C4 H4 119.9 . . ?
C2 C5 H5 120.0 . . ?
C6 C5 C2 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C6 C5 120.0(4) . . ?
C4 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P003 118.0(3) . . ?
C8 C7 C9 118.9(3) . . ?
C9 C7 P003 123.1(3) . . ?
C7 C8 H8 119.8 . . ?
C10 C8 C7 120.4(3) . . ?
C10 C8 H8 119.8 . . ?
C7 C9 H9 119.8 . . ?
C11 C9 C7 120.4(4) . . ?
C11 C9 H9 119.8 . . ?
C8 C10 H10 119.7 . . ?
C8 C10 C12 120.6(4) . . ?
C12 C10 H10 119.7 . . ?
C9 C11 H11 119.9 . . ?
C12 C11 C9 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C12 C11 119.5(4) . . ?
C10 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 P003 118.9(3) . . ?
C14 C13 C15 118.7(4) . . ?
C15 C13 P003 122.3(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C16 120.1(4) . . ?
C16 C14 H14 119.9 . . ?
C13 C15 H15 119.7 . . ?
C17 C15 C13 120.6(4) . . ?
C17 C15 H15 119.7 . . ?
C14 C16 H16 119.7 . . ?
C18 C16 C14 120.5(4) . . ?
C18 C16 H16 119.7 . . ?
C15 C17 H17 120.2 . . ?
C15 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C18 C17 120.3(4) . . ?
C16 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P002 117.8(3) . . ?
C21 C19 P002 123.2(3) . . ?
C21 C19 C20 118.8(3) . . ?
C19 C20 H20 119.6 . . ?
C23 C20 C19 120.8(4) . . ?
C23 C20 H20 119.6 . . ?
C19 C21 H21 119.7 . . ?
C22 C21 C19 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C24 119.9(4) . . ?
C24 C22 H22 120.1 . . ?
C20 C23 H23 120.2 . . ?
C20 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C24 H24 119.8 . . ?
C23 C24 C22 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P002 116.5(3) . . ?
C27 C25 P002 124.3(3) . . ?
C27 C25 C26 119.2(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C29 120.3(4) . . ?
C29 C26 H26 119.8 . . ?
C25 C27 H27 119.8 . . ?
C25 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C30 C28 C27 120.1(4) . . ?
C30 C28 H28 119.9 . . ?
C26 C29 H29 120.1 . . ?
C30 C29 C26 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C30 C29 120.0(3) . . ?
C28 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P002 119.1(3) . . ?
C32 C31 C33 119.0(3) . . ?
C33 C31 P002 121.9(3) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C35 120.5(4) . . ?
C35 C32 H32 119.7 . . ?
C31 C33 H33 119.8 . . ?
C34 C33 C31 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C36 119.7(4) . . ?
C36 C34 H34 120.2 . . ?
C32 C35 H35 119.9 . . ?
C36 C35 C32 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C36 H36 120.0 . . ?
C35 C36 C34 120.0(4) . . ?
C35 C36 H36 120.0 . . ?

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 P002 C19 C20 -58.9(3) . . . . ?
Cu1 P002 C19 C21 116.3(3) . . . . ?
Cu1 P002 C25 C26 -45.3(3) . . . . ?
Cu1 P002 C25 C27 135.3(3) . . . . ?
Cu1 P002 C31 C32 -13.5(4) . . . . ?
Cu1 P002 C31 C33 168.3(3) . . . . ?
Cu1 P003 C1 C2 86.0(3) . . . . ?
Cu1 P003 C1 C3 -85.1(3) . . . . ?
Cu1 P003 C7 C8 -21.7(3) . . . . ?
Cu1 P003 C7 C9 158.9(3) . . . . ?
Cu1 P003 C13 C14 18.5(3) . . . . ?
Cu1 P003 C13 C15 -162.7(3) . . . . ?
P002 C19 C20 C23 175.8(3) . . . . ?
P002 C19 C21 C22 -176.3(3) . . . . ?
P002 C25 C26 C29 -178.5(3) . . . . ?
P002 C25 C27 C28 178.3(3) . . . . ?
P002 C31 C32 C35 -176.7(3) . . . . ?
P002 C31 C33 C34 176.7(3) . . . . ?
P003 C1 C2 C5 -173.9(3) . . . . ?
P003 C1 C3 C4 174.1(3) . . . . ?
P003 C7 C8 C10 -179.4(3) . . . . ?
P003 C7 C9 C11 -179.6(3) . . . . ?
P003 C13 C14 C16 178.4(3) . . . . ?
P003 C13 C15 C17 -179.1(3) . . . . ?
C1 P003 C7 C8 -148.9(3) . . . . ?
C1 P003 C7 C9 31.7(3) . . . . ?
C1 P003 C13 C14 143.1(3) . . . . ?
C1 P003 C13 C15 -38.1(3) . . . . ?
C1 C2 C5 C6 0.7(7) . . . . ?
C1 C3 C4 C6 -0.9(6) . . . . ?
C2 C1 C3 C4 2.8(6) . . . . ?
C2 C5 C6 C4 1.2(7) . . . . ?
C3 C1 C2 C5 -2.7(6) . . . . ?
C3 C4 C6 C5 -1.1(7) . . . . ?
C7 P003 C1 C2 -145.0(3) . . . . ?
C7 P003 C1 C3 43.9(3) . . . . ?
C7 P003 C13 C14 -108.7(3) . . . . ?
C7 P003 C13 C15 70.1(3) . . . . ?
C7 C8 C10 C12 -0.9(6) . . . . ?
C7 C9 C11 C12 -1.1(6) . . . . ?
C8 C7 C9 C11 1.0(6) . . . . ?
C8 C10 C12 C11 0.9(6) . . . . ?
C9 C7 C8 C10 0.0(6) . . . . ?
C9 C11 C12 C10 0.1(6) . . . . ?
C13 P003 C1 C2 -37.8(4) . . . . ?
C13 P003 C1 C3 151.2(3) . . . . ?
C13 P003 C7 C8 102.8(3) . . . . ?
C13 P003 C7 C9 -76.6(3) . . . . ?
C13 C14 C16 C18 0.0(7) . . . . ?
C13 C15 C17 C18 1.4(6) . . . . ?
C14 C13 C15 C17 -0.3(6) . . . . ?
C14 C16 C18 C17 1.1(7) . . . . ?
C15 C13 C14 C16 -0.4(6) . . . . ?
C15 C17 C18 C16 -1.8(6) . . . . ?
C19 P002 C25 C26 -161.3(3) . . . . ?
C19 P002 C25 C27 19.3(3) . . . . ?
C19 P002 C31 C32 106.4(3) . . . . ?
C19 P002 C31 C33 -71.9(3) . . . . ?
C19 C20 C23 C24 0.5(6) . . . . ?
C19 C21 C22 C24 1.1(6) . . . . ?
C20 C19 C21 C22 -1.1(6) . . . . ?
C20 C23 C24 C22 -0.5(6) . . . . ?
C21 C19 C20 C23 0.3(6) . . . . ?
C21 C22 C24 C23 -0.3(6) . . . . ?
C25 P002 C19 C20 63.3(3) . . . . ?
C25 P002 C19 C21 -121.5(3) . . . . ?
C25 P002 C31 C32 -145.4(3) . . . . ?
C25 P002 C31 C33 36.3(4) . . . . ?
C25 C26 C29 C30 0.0(6) . . . . ?
C25 C27 C28 C30 0.2(6) . . . . ?
C26 C25 C27 C28 -1.0(5) . . . . ?
C26 C29 C30 C28 -0.9(6) . . . . ?
C27 C25 C26 C29 0.9(6) . . . . ?
C27 C28 C30 C29 0.8(6) . . . . ?
C31 P002 C19 C20 171.9(3) . . . . ?
C31 P002 C19 C21 -12.9(3) . . . . ?
C31 P002 C25 C26 89.8(3) . . . . ?
C31 P002 C25 C27 -89.6(3) . . . . ?
C31 C32 C35 C36 -0.3(7) . . . . ?
C31 C33 C34 C36 0.2(7) . . . . ?
C32 C31 C33 C34 -1.5(6) . . . . ?
C32 C35 C36 C34 -1.0(7) . . . . ?
C33 C31 C32 C35 1.6(6) . . . . ?
C33 C34 C36 C35 1.1(7) . . . . ?

_olex2_submission_original_sample_id Cu1
_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
;
