#------------------------------------------------------------------------------
#$Date: 2026-03-04 03:48:06 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304721 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576716
loop_
_publ_author_name
'Cowie, Bradley E.'
'Phanopoulos, Andreas'
'Shaffer, Milo S. P.'
'Williams, Charlotte K.'
_publ_section_title
;
 Structural and reactivity investigations using organo-copper(i) and
 zinc(ii) complexes with hydrogen and carbon dioxide.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              564
_journal_page_last               578
_journal_paper_doi               10.1039/d5sc05666g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C75 H63 Cu3 P6, C7 H8'
_chemical_formula_sum            'C82 H71 Cu3 P6'
_chemical_formula_weight         1432.82
_chemical_name_common            028bec23
_chemical_name_systematic        '[Cu3(dppm_prime)3]'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8081(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.83010(4)
_cell_length_b                   23.24282(6)
_cell_length_c                   23.96377(7)
_cell_measurement_reflns_used    129373
_cell_measurement_temperature    150.01(14)
_cell_measurement_theta_max      76.1200
_cell_measurement_theta_min      3.3830
_cell_volume                     7540.16(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  32.00   1.00    1.00    --  -42.66  19.00  60.00   31
  2  ω     -3.00  28.00   1.00    1.00    --  -42.66  19.00 -90.00   31
  3  ω     -3.00  23.00   1.00    1.00    --  -42.66  19.00 150.00   26
  4  ω     -5.00  36.00   1.00    1.00    --  -42.66  19.00-150.00   41
  5  ω     -5.00  35.00   1.00    1.00    --  -42.66  19.00   0.00   40
  6  ω     61.00 129.00   1.00    1.00    --   42.66 178.00-180.00   68
  7  ω     68.00 109.00   1.00    1.00    --   42.66 178.00  30.00   41
  8  ω     40.00  65.00   1.00    4.00    --  111.00 -45.00  60.00   25
  9  ω    105.00 173.00   1.00    4.00    --  111.00  77.00 120.00   68
 10  ω     42.00  94.00   1.00    4.00    --  111.00 -77.00-150.00   52
 11  ω     41.00  67.00   1.00    4.00    --  111.00 -45.00 -30.00   26
 12  ω     44.00  69.00   1.00    4.00    --  111.00 -45.00 120.00   25
 13  ω     44.00 107.00   1.00    4.00    --  111.00-120.00   2.00   63
 14  ω     30.00  61.00   1.00    4.00    --  111.00 -95.00 150.00   31
 15  ω     44.00  70.00   1.00    4.00    --  111.00-125.00 -30.00   26
 16  ω     40.00  65.00   1.00    4.00    --  111.00 -45.00 150.00   25
 17  ω     66.00 101.00   1.00    4.00    --  111.00 -95.00  60.00   35
 18  ω     36.00  62.00   1.00    4.00    --  111.00 -95.00  60.00   26
 19  ω    109.00 175.00   1.00    4.00    --  111.00  77.00   0.00   66
 20  ω     77.00 102.00   1.00    4.00    --  111.00-125.00 -30.00   25
 21  ω     91.00 177.00   1.00    4.00    --  111.00  30.00 -90.00   86
 22  ω     74.00 100.00   1.00    4.00    --  111.00 -95.00 150.00   26
 23  ω     78.00 107.00   1.00    4.00    --  111.00-108.00  38.79   29
 24  ω     62.00  88.00   1.00    4.00    --  111.00 -61.00-120.00   26
 25  ω     46.00  88.00   1.00    4.00    --  111.00-125.00-120.00   42
 26  ω     72.00 111.00   1.00    4.00    --  111.00-125.00 150.00   39
 27  ω    102.00 127.00   1.00    4.00    --  111.00-144.00 131.07   25
 28  ω   -110.00 -53.00   1.00    1.00    --  -42.66 178.00 -60.00   57
 29  ω     -5.00  34.00   1.00    1.00    --  -42.66  19.00 -60.00   39
 30  ω      4.00  30.00   1.00    1.00    --  -42.66  19.00 -30.00   26
 31  ω      9.00  80.00   1.00    1.00    --   42.66 -99.00-180.00   71
 32  ω     40.00  69.00   1.00    4.00    --  111.00 -45.00  30.00   29
 33  ω     33.00  72.00   1.00    4.00    --  111.00 -95.00-180.00   39
 34  ω     92.00 117.00   1.00    4.00    --  111.00-132.00 -61.51   25
 35  ω     41.00  66.00   1.00    4.00    --  111.00 -61.00 -30.00   25
 36  ω     53.00  85.00   1.00    4.00    --  111.00 -61.00-150.00   32
 37  ω    111.00 144.00   1.00    4.00    --  111.00  77.00  30.00   33
 38  ω    153.00 178.00   1.00    4.00    --  111.00  77.00  30.00   25
 39  ω     84.00 141.00   1.00    4.00    --  111.00  15.00  90.00   57
 40  ω     43.00  69.00   1.00    4.00    --  111.00 -61.00 -90.00   26
 41  ω     81.00 106.00   1.00    4.00    --  111.00 -95.00-180.00   25
 42  ω     40.00  65.00   1.00    4.00    --  111.00 -45.00 -90.00   25
 43  ω    140.00 178.00   1.00    4.00    --  111.00  30.00 -30.00   38
 44  ω     64.00  90.00   1.00    4.00    --  111.00 -61.00  30.00   26
 45  ω    127.00 168.00   1.00    4.00    --  111.00  30.00   0.00   41
 46  ω     89.00 126.00   1.00    4.00    --  111.00  30.00 -30.00   37
 47  ω     87.00 127.00   1.00    4.00    --  111.00-144.00-155.78   40
 48  ω     87.00 155.00   1.00    4.00    --  111.00  30.00 120.00   68
 49  ω     63.00  96.00   1.00    4.00    --  111.00-125.00  30.00   33
 50  ω     40.00  72.00   1.00    4.00    --  111.00 -45.00  90.00   32
 51  ω     84.00 110.00   1.00    4.00    --  111.00-117.00-131.83   26
 52  ω     41.00  66.00   1.00    4.00    --  111.00 -61.00-120.00   25
 53  ω     87.00 112.00   1.00    4.00    --  111.00-125.00 -30.00   25
 54  ω     45.00  70.00   1.00    4.00    --  111.00-132.00 -61.51   25
 55  ω     55.00  81.00   1.00    4.00    --  111.00 -61.00   0.00   26
 56  ω     86.00 112.00   1.00    4.00    --  111.00-125.00   0.00   26
 57  ω     60.00 123.00   1.00    4.00    --  111.00-138.00  72.64   63
 58  ω     -1.00  24.00   1.00    1.00    --   34.00  88.00 113.76   25
 59  ω      6.00  31.00   1.00    1.00    --   38.00  78.00   3.99   25
 60  ω      2.00  27.00   1.00    1.00    --   38.00  90.00 -78.57   25
 61  ω   -115.00 -22.00   1.00    1.00    --  -42.66 -38.00-120.00   93
 62  ω    -77.00 -26.00   1.00    1.00    --  -42.66 -38.00 -30.00   51
 63  ω    -68.00 -22.00   1.00    1.00    --  -42.66 -38.00 120.00   46
 64  ω   -114.00 -84.00   1.00    1.00    --  -42.66 -38.00 -30.00   30
 65  ω     14.00  42.00   1.00    1.00    --   46.00  82.00  23.92   28
 66  ω     13.00  38.00   1.00    1.00    --   46.00  82.00-110.09   25
 67  ω     14.00  39.00   1.00    1.00    --   46.00  79.00-141.04   25
 68  ω     14.00  39.00   1.00    1.00    --   46.00  81.00 134.58   25
 69  ω     28.00  54.00   1.00    1.00    --   58.00  71.00 -59.78   26
 70  ω     29.00  55.00   1.00    1.00    --   58.00  69.00 -18.49   26
 71  ω     32.00  58.00   1.00    1.00    --   62.00  71.00  -3.12   26
 72  ω    108.00 133.00   1.00    1.00    --   62.00  71.00  -3.12   25
 73  ω     36.00  61.00   1.00    1.00    --   66.00  70.00  73.06   25
 74  ω     36.00  62.00   1.00    1.00    --   66.00  70.00 121.04   26
 75  ω     37.00  63.00   1.00    1.00    --   66.00  69.00-121.60   26
 76  ω    111.00 137.00   1.00    1.00    --   66.00  70.00 -98.40   26
 77  ω     36.00  62.00   1.00    1.00    --   66.00  70.00 151.03   26
 78  ω     36.00  62.00   1.00    1.00    --   66.00  70.00 -98.40   26
 79  ω     40.00  65.00   1.00    1.00    --   70.00  71.00 -63.11   25
 80  ω     41.00  67.00   1.00    1.00    --   70.00  71.00 159.33   26
 81  ω     42.00  68.00   1.00    1.00    --   70.00  68.00  91.71   26
 82  ω     81.00 108.00   1.00    1.00    --   70.00  71.00-165.19   27
 83  ω     40.00  65.00   1.00    1.00    --   70.00  71.00-165.19   25
 84  ω    103.00 129.00   1.00    1.00    --   70.00  71.00  19.84   26
 85  ω     40.00  66.00   1.00    1.00    --   70.00  71.00  19.84   26
 86  ω     45.00  71.00   1.00    1.00    --   74.00  69.00  26.50   26
 87  ω     45.00  71.00   1.00    1.00    --   74.00  71.00 -33.41   26
 88  ω     95.00 122.00   1.00    1.00    --   74.00  71.00 -33.41   27
 89  ω     48.00  74.00   1.00    4.00    --   78.00  70.00-115.90   26
 90  ω     49.00  75.00   1.00    4.00    --   78.00  67.00 156.51   26
 91  ω     58.00  84.00   1.00    4.00    --   82.00  62.00 -48.30   26
 92  ω     52.00  78.00   1.00    4.00    --   82.00  71.00  23.92   26
 93  ω     57.00  84.00   1.00    4.00    --   86.00  67.00  45.49   27
 94  ω     59.00  84.00   1.00    4.00    --   86.00  60.00  87.83   25
 95  ω     57.00  83.00   1.00    4.00    --   86.00  68.00 -91.93   26
 96  ω     57.00  83.00   1.00    4.00    --   86.00  67.00-151.10   26
 97  ω     61.00  87.00   1.00    4.00    --   90.00  68.00-110.61   26
 98  ω     61.00  87.00   1.00    4.00    --   90.00  70.00 171.56   26
 99  ω     66.00  92.00   1.00    4.00    --   94.00  66.00-128.66   26
100  ω     68.00  94.00   1.00    4.00    --   98.00  70.00 151.03   26
101  ω     70.00  95.00   1.00    4.00    --   98.00  63.00 -53.24   25
102  ω     70.00  95.00   1.00    4.00    --   98.00  67.00 130.88   25
103  ω     70.00  97.00   1.00    4.00    --   98.00  64.00  99.88   27
104  ω     74.00 100.00   1.00    4.00    --  102.00  65.00  77.56   26
105  ω     73.00 106.00   1.00    4.00    --  102.00  66.00 -30.00   33
106  ω     72.00 112.00   1.00    4.00    --  102.00  70.00 176.75   40
107  ω     78.00 131.00   1.00    4.00    --  106.00  64.00 -46.09   53
108  ω     81.00 122.00   1.00    4.00    --  110.00  68.00 107.42   41
109  ω    138.00 167.00   1.00    4.00    --  111.00  61.00  60.00   29
110  ω     83.00 119.00   1.00    4.00    --  111.00  61.00  60.00   36
111  ω     86.00 112.00   1.00    4.00    --  111.00  61.00  90.00   26
112  ω    128.00 159.00   1.00    4.00    --  111.00  61.00 -60.00   31
113  ω     84.00 112.00   1.00    4.00    --  111.00  61.00 -60.00   28
114  ω     83.00 121.00   1.00    4.00    --  111.00  61.00   0.00   38
115  ω    133.00 165.00   1.00    4.00    --  111.00  61.00  90.00   32
116  ω    133.00 176.00   1.00    4.00    --  111.00  61.00-120.00   43
117  ω     84.00 114.00   1.00    4.00    --  111.00  61.00-120.00   30
118  ω    142.00 168.00   1.00    4.00    --  111.00  61.00 -90.00   26
119  ω     83.00 127.00   1.00    4.00    --  111.00  61.00 -90.00   44
120  ω    126.00 152.00   1.00    4.00    --  111.00  61.00 138.80   26
121  ω     83.00 109.00   1.00    4.00    --  111.00  61.00 138.80   26
122  ω    121.00 147.00   1.00    4.00    --  111.00  58.00-162.27   26
123  ω     85.00 111.00   1.00    4.00    --  111.00  58.00-162.27   26
124  ω     84.00 173.00   1.00    4.00    --  111.00  61.00-180.00   89
125  ω    148.00 174.00   1.00    4.00    --  111.00  64.00  28.56   26
126  ω     86.00 176.00   1.00    4.00    --  111.00  61.00 150.00   90
127  ω     83.00 108.00   1.00    4.00    --  111.00  64.00  28.56   25
128  ω    133.00 174.00   1.00    4.00    --  111.00  61.00-150.00   41
129  ω     83.00 129.00   1.00    4.00    --  111.00  61.00-150.00   46
130  ω     83.00 131.00   1.00    4.00    --  111.00  61.00 -30.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0173590000
_diffrn_orient_matrix_UB_12      -0.0469542000
_diffrn_orient_matrix_UB_13      -0.0422379000
_diffrn_orient_matrix_UB_21      -0.0343708000
_diffrn_orient_matrix_UB_22      -0.0462235000
_diffrn_orient_matrix_UB_23      0.0377311000
_diffrn_orient_matrix_UB_31      -0.1071030000
_diffrn_orient_matrix_UB_32      0.0071962000
_diffrn_orient_matrix_UB_33      -0.0332414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            214902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.226
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/hexanes (vapour diffusion)'
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.83808
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         15727
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14678
_reflns_number_total             15727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05666g2.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        7540.15(4)
_cod_database_code               1576716
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 Cu3 P6'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C200-C206
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C101 \\sim C100 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within
1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 1.7A
4. Others
 Fixed Sof: C100(0.75) C106(0.75) H10A(0.75) C105(0.75) H10C(0.75) C104(0.75)
 H10E(0.75) C103(0.75) H10G(0.75) C102(0.75) H102(0.75) C101(0.75) H10I(0.75)
 H10J(0.75) H10K(0.75) C206(0.25) H10D(0.25) H10F(0.25) H206(0.25) C202(0.25)
 H202(0.25) C203(0.25) H203(0.25) C204(0.25) H204(0.25) C205(0.25) H10B(0.25)
 C200(0.25) C201(0.25) H10H(0.25)
5.a Ternary CH refined with riding coordinates:
 C51(H51), C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C34(H34), C38(H38), C69(H69), C50(H50), C36(H36), C57(H57),
 C65(H65), C13(H13), C71(H71), C53(H53), C67(H67), C19(H19), C37(H37), C48(H48),
  C16(H16), C40(H40), C42(H42), C28(H28), C44(H44), C17(H17), C32(H32),
 C46(H46), C56(H56), C63(H63), C61(H61), C35(H35), C55(H55), C18(H18), C66(H66),
  C68(H68), C11(H11), C41(H41), C47(H47), C54(H54), C49(H49), C10(H10), C9(H9),
 C73(H73), C75(H75), C29(H29), C3(H3), C43(H43), C62(H62), C21(H21), C7(H7),
 C30(H30), C74(H74), C12(H12), C59(H59), C25(H25), C72(H72), C31(H31), C6(H6),
 C4(H4), C60(H60), C22(H22), C24(H24), C5(H5), C23(H23), C106(H10A), C105(H10C),
  C104(H10E), C103(H10G), C102(H102), C202(H202), C203(H203), C204(H204),
 C205(H10B), C201(H10H)
5.c Fitted hexagon refined as free rotating group:
 C100(C106,C105,C104,C103,C102), C202(C203,C204,C205,C200,C201)
5.d Idealised Me refined as rotating group:
 C101(H10I,H10J,H10K), C206(H10D,H10F,H206)

Disorder Modelling Details: A molecule of toluene in the asymmetric unit 
was positionally disordered over two positions. As a result, it was split 
into two parts and refined with a fixed occupancy ratio of 0.75:0.25. The 
thermal parameters of the carbon atoms of the major component were 
restrained to be similar to one another through the use of the SIMU command. 
Additionally, the C(ipso)-CH3 bond length of the minor component was 
restrained to 1.52 A using the DFIX command. Approximately one molecule of 
toluene was removed from the asymmetric unit using the "solvent mask" feature 
of Olex2.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL 028bec23 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  13.830096  23.242815  23.963768  90.0000 101.8081  90.0000
ZERR    4.00   0.000039   0.000057   0.000065   0.0000   0.0003   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H P Cu
UNIT 200.00 200.00 24.00 12.00
REM  CrysAlisPro recorded range (K): Min=149.9; max=150.1; aver:150.0
TEMP -123
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.62310(2) 0.28326(2) 0.32881(2) 0.01941(6) Uani 1 1 d . . . . .
Cu1 Cu 0.43285(2) 0.24081(2) 0.32842(2) 0.01961(6) Uani 1 1 d . . . . .
Cu3 Cu 0.49529(2) 0.25420(2) 0.20938(2) 0.02166(6) Uani 1 1 d . . . . .
P5 P 0.43127(2) 0.16321(2) 0.26834(2) 0.01908(7) Uani 1 1 d . . . . .
P4 P 0.58870(2) 0.35378(2) 0.25957(2) 0.02025(7) Uani 1 1 d . . . . .
P6 P 0.64054(2) 0.19489(2) 0.28698(2) 0.02032(7) Uani 1 1 d . . . . .
P3 P 0.38788(2) 0.32164(2) 0.27081(2) 0.01965(7) Uani 1 1 d . . . . .
P1 P 0.45773(2) 0.24026(2) 0.42635(2) 0.02240(7) Uani 1 1 d . . . . .
P2 P 0.65487(2) 0.29506(2) 0.42539(2) 0.02159(7) Uani 1 1 d . . . . .
C58 C 0.43588(8) 0.08839(5) 0.29301(5) 0.0222(2) Uani 1 1 d . . . . .
C33 C 0.26557(9) 0.31311(5) 0.22471(5) 0.0236(2) Uani 1 1 d . . . . .
C39 C 0.58977(8) 0.43119(5) 0.27553(5) 0.0240(2) Uani 1 1 d . . . . .
C45 C 0.66699(9) 0.35493(5) 0.20668(5) 0.0248(2) Uani 1 1 d . . . . .
C64 C 0.73908(9) 0.20015(5) 0.24648(5) 0.0255(2) Uani 1 1 d . . . . .
C14 C 0.68114(9) 0.36918(5) 0.45178(5) 0.0248(2) Uani 1 1 d . . . . .
C70 C 0.68130(9) 0.13170(5) 0.33153(5) 0.0248(2) Uani 1 1 d . . . . .
C52 C 0.32179(9) 0.15845(5) 0.21134(5) 0.0234(2) Uani 1 1 d . . . . .
C1 C 0.56997(10) 0.26674(5) 0.46169(5) 0.0264(2) Uani 1 1 d . . . . .
H1 H 0.585597 0.265749 0.502168 0.032 Uiso 1 1 calc R U . . .
C51 C 0.53315(8) 0.17505(5) 0.23401(5) 0.0215(2) Uani 1 1 d . . . . .
H51 H 0.542715 0.146926 0.204027 0.026 Uiso 1 1 calc R U . . .
C8 C 0.43887(10) 0.17227(5) 0.46290(5) 0.0275(2) Uani 1 1 d . . . . .
C15 C 0.61149(10) 0.39823(5) 0.47542(5) 0.0284(2) Uani 1 1 d . . . . .
H15 H 0.551980 0.379364 0.478705 0.034 Uiso 1 1 calc R U . . .
C27 C 0.36600(9) 0.38910(5) 0.30555(5) 0.0253(2) Uani 1 1 d . . . . .
C26 C 0.46714(8) 0.33570(5) 0.22101(5) 0.0211(2) Uani 1 1 d . . . . .
H26 H 0.439215 0.359116 0.186459 0.025 Uiso 1 1 calc R U . . .
C34 C 0.18264(10) 0.31726(6) 0.24958(6) 0.0309(3) Uani 1 1 d . . . . .
H34 H 0.191267 0.322355 0.289628 0.037 Uiso 1 1 calc R U . . .
C38 C 0.25139(10) 0.30476(5) 0.16603(5) 0.0294(2) Uani 1 1 d . . . . .
H38 H 0.306891 0.300819 0.148619 0.035 Uiso 1 1 calc R U . . .
C69 C 0.83762(10) 0.19582(6) 0.27517(6) 0.0336(3) Uani 1 1 d . . . . .
H69 H 0.852869 0.188530 0.315016 0.040 Uiso 1 1 calc R U . . .
C20 C 0.77885(10) 0.26562(5) 0.45472(6) 0.0294(2) Uani 1 1 d . . . . .
C50 C 0.76779(10) 0.36488(6) 0.22646(6) 0.0315(3) Uani 1 1 d . . . . .
H50 H 0.793841 0.366980 0.266290 0.038 Uiso 1 1 calc R U . . .
C36 C 0.07475(10) 0.30743(6) 0.15771(7) 0.0382(3) Uani 1 1 d . . . . .
H36 H 0.010056 0.306523 0.134740 0.046 Uiso 1 1 calc R U . . .
C57 C 0.22975(10) 0.15620(6) 0.22656(6) 0.0318(3) Uani 1 1 d . . . . .
H57 H 0.225533 0.159467 0.265507 0.038 Uiso 1 1 calc R U . . .
C65 C 0.71871(10) 0.21058(5) 0.18804(6) 0.0307(3) Uani 1 1 d . . . . .
H65 H 0.652097 0.213777 0.168103 0.037 Uiso 1 1 calc R U . . .
C2 C 0.35527(11) 0.28079(6) 0.44674(6) 0.0321(3) Uani 1 1 d . . . . .
C13 C 0.52053(12) 0.14200(6) 0.49137(5) 0.0340(3) Uani 1 1 d . . . . .
H13 H 0.584934 0.157059 0.493113 0.041 Uiso 1 1 calc R U . . .
C71 C 0.68919(12) 0.13409(6) 0.38996(6) 0.0361(3) Uani 1 1 d . . . . .
H71 H 0.675179 0.169018 0.407316 0.043 Uiso 1 1 calc R U . . .
C53 C 0.32584(11) 0.15447(6) 0.15392(5) 0.0322(3) Uani 1 1 d . . . . .
H53 H 0.387839 0.156627 0.142795 0.039 Uiso 1 1 calc R U . . .
C67 C 0.89217(12) 0.21196(6) 0.18732(8) 0.0420(3) Uani 1 1 d . . . . .
H67 H 0.944319 0.215640 0.167194 0.050 Uiso 1 1 calc R U . . .
C19 C 0.76769(10) 0.39815(6) 0.44680(5) 0.0312(3) Uani 1 1 d . . . . .
H19 H 0.816016 0.379037 0.430536 0.037 Uiso 1 1 calc R U . . .
C37 C 0.15646(11) 0.30218(6) 0.13278(6) 0.0360(3) Uani 1 1 d . . . . .
H37 H 0.147496 0.296783 0.092756 0.043 Uiso 1 1 calc R U . . .
C48 C 0.79366(12) 0.36794(6) 0.13031(7) 0.0405(3) Uani 1 1 d . . . . .
H48 H 0.836517 0.372525 0.104296 0.049 Uiso 1 1 calc R U . . .
C16 C 0.62793(11) 0.45481(6) 0.49440(6) 0.0361(3) Uani 1 1 d . . . . .
H16 H 0.579885 0.474167 0.510691 0.043 Uiso 1 1 calc R U . . .
C40 C 0.59074(11) 0.44993(6) 0.33043(5) 0.0324(3) Uani 1 1 d . . . . .
H40 H 0.593822 0.422532 0.360162 0.039 Uiso 1 1 calc R U . . .
C42 C 0.58479(11) 0.54851(6) 0.29982(7) 0.0397(3) Uani 1 1 d . . . . .
H42 H 0.583827 0.588445 0.308154 0.048 Uiso 1 1 calc R U . . .
C28 C 0.38927(11) 0.39245(5) 0.36464(6) 0.0314(3) Uani 1 1 d . . . . .
H28 H 0.418665 0.360419 0.386292 0.038 Uiso 1 1 calc R U . . .
C44 C 0.58551(12) 0.47206(6) 0.23226(6) 0.0370(3) Uani 1 1 d . . . . .
H44 H 0.583844 0.460006 0.194197 0.044 Uiso 1 1 calc R U . . .
C17 C 0.71420(12) 0.48280(6) 0.48953(6) 0.0394(3) Uani 1 1 d . . . . .
H17 H 0.725591 0.521237 0.502731 0.047 Uiso 1 1 calc R U . . .
C32 C 0.32777(12) 0.43736(6) 0.27396(6) 0.0390(3) Uani 1 1 d . . . . .
H32 H 0.313575 0.435822 0.233492 0.047 Uiso 1 1 calc R U . . .
C46 C 0.63098(11) 0.35092(6) 0.14830(6) 0.0344(3) Uani 1 1 d . . . . .
H46 H 0.562780 0.343696 0.134058 0.041 Uiso 1 1 calc R U . . .
C56 C 0.14431(11) 0.14922(7) 0.18518(7) 0.0420(3) Uani 1 1 d . . . . .
H56 H 0.082020 0.147286 0.195985 0.050 Uiso 1 1 calc R U . . .
C63 C 0.43540(14) 0.04264(6) 0.25556(6) 0.0432(4) Uani 1 1 d . . . . .
H63 H 0.433426 0.049966 0.216338 0.052 Uiso 1 1 calc R U . . .
C61 C 0.44060(13) -0.02524(6) 0.33145(7) 0.0415(3) Uani 1 1 d . . . . .
H61 H 0.440923 -0.063800 0.344623 0.050 Uiso 1 1 calc R U . . .
C35 C 0.08794(10) 0.31403(6) 0.21640(7) 0.0384(3) Uani 1 1 d . . . . .
H35 H 0.032216 0.316317 0.233812 0.046 Uiso 1 1 calc R U . . .
C55 C 0.14944(11) 0.14506(6) 0.12822(7) 0.0423(3) Uani 1 1 d . . . . .
H55 H 0.090793 0.140637 0.099948 0.051 Uiso 1 1 calc R U . . .
C18 C 0.78356(12) 0.45479(6) 0.46548(6) 0.0373(3) Uani 1 1 d . . . . .
H18 H 0.842328 0.474176 0.461648 0.045 Uiso 1 1 calc R U . . .
C66 C 0.79531(12) 0.21640(6) 0.15845(7) 0.0385(3) Uani 1 1 d . . . . .
H66 H 0.780763 0.223394 0.118549 0.046 Uiso 1 1 calc R U . . .
C68 C 0.91345(11) 0.20220(6) 0.24525(8) 0.0419(3) Uani 1 1 d . . . . .
H68 H 0.980307 0.199806 0.264960 0.050 Uiso 1 1 calc R U . . .
C11 C 0.41608(15) 0.06676(6) 0.51518(7) 0.0471(4) Uani 1 1 d . . . . .
H11 H 0.408542 0.030994 0.532996 0.057 Uiso 1 1 calc R U . . .
C41 C 0.58728(12) 0.50846(6) 0.34282(6) 0.0402(3) Uani 1 1 d . . . . .
H41 H 0.586634 0.520738 0.380551 0.048 Uiso 1 1 calc R U . . .
C47 C 0.69476(13) 0.35749(7) 0.11049(6) 0.0427(3) Uani 1 1 d . . . . .
H47 H 0.669523 0.354700 0.070618 0.051 Uiso 1 1 calc R U . . .
C54 C 0.23998(12) 0.14735(7) 0.11268(6) 0.0405(3) Uani 1 1 d . . . . .
H54 H 0.243742 0.144061 0.073671 0.049 Uiso 1 1 calc R U . . .
C49 C 0.83026(10) 0.37174(6) 0.18828(7) 0.0394(3) Uani 1 1 d . . . . .
H49 H 0.898527 0.379080 0.202155 0.047 Uiso 1 1 calc R U . . .
C10 C 0.33369(14) 0.09654(7) 0.48655(7) 0.0451(4) Uani 1 1 d . . . . .
H10 H 0.269536 0.080993 0.484513 0.054 Uiso 1 1 calc R U . . .
C9 C 0.34495(12) 0.14904(6) 0.46089(6) 0.0369(3) Uani 1 1 d . . . . .
H9 H 0.288194 0.169380 0.441755 0.044 Uiso 1 1 calc R U . . .
C73 C 0.73579(12) 0.03427(6) 0.39852(8) 0.0444(3) Uani 1 1 d . . . . .
H73 H 0.755404 0.001276 0.421448 0.053 Uiso 1 1 calc R U . . .
C75 C 0.69915(12) 0.07957(6) 0.30661(6) 0.0388(3) Uani 1 1 d . . . . .
H75 H 0.693295 0.077240 0.266482 0.047 Uiso 1 1 calc R U . . .
C29 C 0.36973(14) 0.44264(6) 0.39242(7) 0.0433(3) Uani 1 1 d . . . . .
H29 H 0.383524 0.444298 0.432886 0.052 Uiso 1 1 calc R U . . .
C3 C 0.26292(12) 0.28162(7) 0.40965(8) 0.0440(3) Uani 1 1 d . . . . .
H3 H 0.252964 0.260212 0.375174 0.053 Uiso 1 1 calc R U . . .
C43 C 0.58370(13) 0.53053(6) 0.24506(7) 0.0433(3) Uani 1 1 d . . . . .
H43 H 0.581704 0.558190 0.215653 0.052 Uiso 1 1 calc R U . . .
C62 C 0.43780(14) -0.01384(6) 0.27519(7) 0.0447(4) Uani 1 1 d . . . . .
H62 H 0.437472 -0.044758 0.249219 0.054 Uiso 1 1 calc R U . . .
C21 C 0.84793(12) 0.26143(7) 0.42012(7) 0.0406(3) Uani 1 1 d . . . . .
H21 H 0.829338 0.271213 0.380898 0.049 Uiso 1 1 calc R U . . .
C7 C 0.36762(14) 0.31213(7) 0.49732(7) 0.0429(3) Uani 1 1 d . . . . .
H7 H 0.429597 0.311814 0.523238 0.051 Uiso 1 1 calc R U . . .
C30 C 0.33021(14) 0.48991(7) 0.36076(8) 0.0480(4) Uani 1 1 d . . . . .
H30 H 0.316543 0.524034 0.379545 0.058 Uiso 1 1 calc R U . . .
C74 C 0.72544(13) 0.03104(6) 0.34014(8) 0.0460(4) Uani 1 1 d . . . . .
H74 H 0.736326 -0.004476 0.322789 0.055 Uiso 1 1 calc R U . . .
C12 C 0.50871(14) 0.08946(6) 0.51754(6) 0.0438(3) Uani 1 1 d . . . . .
H12 H 0.565204 0.069216 0.537161 0.053 Uiso 1 1 calc R U . . .
C59 C 0.44001(16) 0.07646(6) 0.34926(6) 0.0487(4) Uani 1 1 d . . . . .
H59 H 0.440890 0.107146 0.375542 0.058 Uiso 1 1 calc R U . . .
C25 C 0.80710(13) 0.24993(7) 0.51204(7) 0.0428(3) Uani 1 1 d . . . . .
H25 H 0.760381 0.251681 0.536052 0.051 Uiso 1 1 calc R U . . .
C72 C 0.71759(14) 0.08553(7) 0.42360(7) 0.0479(4) Uani 1 1 d . . . . .
H72 H 0.724414 0.087760 0.463802 0.058 Uiso 1 1 calc R U . . .
C31 C 0.31044(14) 0.48770(7) 0.30168(8) 0.0500(4) Uani 1 1 d . . . . .
H31 H 0.285019 0.520642 0.280120 0.060 Uiso 1 1 calc R U . . .
C6 C 0.28929(18) 0.34396(8) 0.51005(9) 0.0621(6) Uani 1 1 d . . . . .
H6 H 0.298309 0.365296 0.544540 0.075 Uiso 1 1 calc R U . . .
C4 C 0.18550(15) 0.31357(10) 0.42288(10) 0.0627(5) Uani 1 1 d . . . . .
H4 H 0.123070 0.314034 0.397410 0.075 Uiso 1 1 calc R U . . .
C60 C 0.4430(2) 0.01981(7) 0.36853(7) 0.0651(6) Uani 1 1 d . . . . .
H60 H 0.446634 0.012342 0.407885 0.078 Uiso 1 1 calc R U . . .
C22 C 0.94341(13) 0.24321(9) 0.44208(10) 0.0569(5) Uani 1 1 d . . . . .
H22 H 0.989723 0.240459 0.417883 0.068 Uiso 1 1 calc R U . . .
C24 C 0.90302(16) 0.23179(10) 0.53416(9) 0.0621(5) Uani 1 1 d . . . . .
H24 H 0.921683 0.221309 0.573207 0.075 Uiso 1 1 calc R U . . .
C5 C 0.19947(18) 0.34461(10) 0.47307(11) 0.0695(6) Uani 1 1 d . . . . .
H5 H 0.146608 0.366481 0.481972 0.083 Uiso 1 1 calc R U . . .
C23 C 0.97163(15) 0.22896(11) 0.49926(11) 0.0682(6) Uani 1 1 d . . . . .
H23 H 1.037586 0.217310 0.514513 0.082 Uiso 1 1 calc R U . . .
C100 C 0.96162(18) 0.48361(10) 0.36975(9) 0.0700(7) Uani 0.75 1 d G U P . .
C106 C 1.03040(14) 0.51499(12) 0.40833(11) 0.0757(11) Uani 0.75 1 d G U P . .
H10A H 1.092827 0.498591 0.424360 0.091 Uiso 0.75 1 calc R U P . .
C105 C 1.00784(17) 0.57037(11) 0.42347(10) 0.0829(9) Uani 0.75 1 d G U P . .
H10C H 1.054848 0.591818 0.449849 0.100 Uiso 0.75 1 calc R U P . .
C104 C 0.91650(19) 0.59436(9) 0.40003(10) 0.0759(8) Uani 0.75 1 d G U P . .
H10E H 0.901080 0.632213 0.410374 0.091 Uiso 0.75 1 calc R U P . .
C103 C 0.84772(15) 0.56298(12) 0.36144(12) 0.0765(11) Uani 0.75 1 d G U P . .
H10G H 0.785290 0.579381 0.345411 0.092 Uiso 0.75 1 calc R U P . .
C102 C 0.87028(17) 0.50760(12) 0.34630(11) 0.0708(10) Uani 0.75 1 d G U P . .
H102 H 0.823266 0.486153 0.319922 0.085 Uiso 0.75 1 calc R U P . .
C101 C 0.9846(3) 0.4234(2) 0.35591(18) 0.0958(12) Uani 0.75 1 d . U P . .
H10I H 1.056105 0.419057 0.359635 0.144 Uiso 0.75 1 calc R U P . .
H10J H 0.951267 0.414412 0.316726 0.144 Uiso 0.75 1 calc R U P . .
H10K H 0.961490 0.396954 0.382274 0.144 Uiso 0.75 1 calc R U P . .
C206 C 0.9737(6) 0.6199(4) 0.4282(3) 0.062(2) Uani 0.25 1 d D . P . .
H10D H 0.996849 0.612706 0.469091 0.093 Uiso 0.25 1 calc R U P . .
H10F H 0.909172 0.638959 0.421883 0.093 Uiso 0.25 1 calc R U P . .
H206 H 1.021154 0.644709 0.414448 0.093 Uiso 0.25 1 calc R U P . .
C202 C 0.8640(3) 0.4930(3) 0.3356(3) 0.080(4) Uani 0.25 1 d G . P . .
H202 H 0.802153 0.481815 0.313119 0.096 Uiso 0.25 1 calc R U P . .
C203 C 0.9449(4) 0.45643(19) 0.3412(2) 0.0507(17) Uani 0.25 1 d G . P . .
H203 H 0.938289 0.420164 0.322480 0.061 Uiso 0.25 1 calc R U P . .
C204 C 1.0355(3) 0.4729(2) 0.3741(2) 0.0502(17) Uani 0.25 1 d G . P . .
H204 H 1.090748 0.447838 0.377858 0.060 Uiso 0.25 1 calc R U P . .
C205 C 1.0452(3) 0.5259(2) 0.4014(2) 0.057(3) Uani 0.25 1 d G . P . .
H10B H 1.107074 0.537162 0.423876 0.068 Uiso 0.25 1 calc R U P . .
C200 C 0.9643(4) 0.56255(19) 0.39583(19) 0.0406(14) Uani 0.25 1 d DG . P . .
C201 C 0.8737(3) 0.5461(2) 0.3629(3) 0.066(3) Uani 0.25 1 d G . P . .
H10H H 0.818479 0.571141 0.359138 0.079 Uiso 0.25 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P4 Cu2 Cu1 101.049(9) . . ?
P4 Cu2 P6 109.994(11) . . ?
P6 Cu2 Cu1 82.393(9) . . ?
P2 Cu2 Cu1 91.799(9) . . ?
P2 Cu2 P4 127.695(12) . . ?
P2 Cu2 P6 121.949(12) . . ?
P5 Cu1 Cu2 99.565(9) . . ?
P5 Cu1 P3 107.006(11) . . ?
P3 Cu1 Cu2 81.695(9) . . ?
P1 Cu1 Cu2 93.101(10) . . ?
P1 Cu1 P5 127.798(12) . . ?
P1 Cu1 P3 124.933(12) . . ?
P5 Cu3 P4 125.188(10) . . ?
P5 Cu3 P6 63.227(9) . . ?
P4 Cu3 P6 85.216(9) . . ?
P3 Cu3 P5 84.246(9) . . ?
P3 Cu3 P4 63.634(9) . . ?
P3 Cu3 P6 108.300(9) . . ?
C51 Cu3 P5 39.81(3) . . ?
C51 Cu3 P4 124.92(3) . . ?
C51 Cu3 P6 39.81(3) . . ?
C51 Cu3 P3 120.40(3) . . ?
C26 Cu3 P5 124.54(3) . . ?
C26 Cu3 P4 39.60(3) . . ?
C26 Cu3 P6 121.04(3) . . ?
C26 Cu3 P3 40.40(3) . . ?
C26 Cu3 C51 154.96(5) . . ?
Cu1 P5 Cu3 76.079(9) . . ?
C58 P5 Cu1 123.06(4) . . ?
C58 P5 Cu3 152.81(4) . . ?
C52 P5 Cu1 114.57(4) . . ?
C52 P5 Cu3 88.14(4) . . ?
C52 P5 C58 98.78(5) . . ?
C51 P5 Cu1 104.99(4) . . ?
C51 P5 Cu3 44.72(4) . . ?
C51 P5 C58 108.35(5) . . ?
C51 P5 C52 106.00(5) . . ?
Cu2 P4 Cu3 74.409(9) . . ?
C39 P4 Cu2 123.56(4) . . ?
C39 P4 Cu3 151.85(4) . . ?
C45 P4 Cu2 116.36(4) . . ?
C45 P4 Cu3 90.06(4) . . ?
C45 P4 C39 98.58(5) . . ?
C26 P4 Cu2 103.71(4) . . ?
C26 P4 Cu3 44.27(4) . . ?
C26 P4 C39 107.64(5) . . ?
C26 P4 C45 105.77(5) . . ?
Cu2 P6 Cu3 74.194(9) . . ?
C64 P6 Cu2 108.93(4) . . ?
C64 P6 Cu3 97.22(4) . . ?
C64 P6 C70 100.85(5) . . ?
C70 P6 Cu2 120.26(4) . . ?
C70 P6 Cu3 150.71(4) . . ?
C51 P6 Cu2 112.76(4) . . ?
C51 P6 Cu3 44.33(4) . . ?
C51 P6 C64 103.82(5) . . ?
C51 P6 C70 108.37(5) . . ?
Cu1 P3 Cu3 75.714(9) . . ?
C33 P3 Cu1 111.73(4) . . ?
C33 P3 Cu3 98.46(4) . . ?
C27 P3 Cu1 117.94(4) . . ?
C27 P3 Cu3 151.70(4) . . ?
C27 P3 C33 98.57(5) . . ?
C26 P3 Cu1 114.26(4) . . ?
C26 P3 Cu3 44.79(4) . . ?
C26 P3 C33 103.37(5) . . ?
C26 P3 C27 108.94(5) . . ?
C1 P1 Cu1 115.53(4) . . ?
C1 P1 C8 105.82(6) . . ?
C1 P1 C2 110.51(6) . . ?
C8 P1 Cu1 118.76(4) . . ?
C2 P1 Cu1 107.69(5) . . ?
C2 P1 C8 96.90(6) . . ?
C14 P2 Cu2 116.31(4) . . ?
C14 P2 C20 96.49(6) . . ?
C1 P2 Cu2 117.07(4) . . ?
C1 P2 C14 106.82(6) . . ?
C1 P2 C20 109.93(6) . . ?
C20 P2 Cu2 108.22(4) . . ?
C63 C58 P5 121.46(9) . . ?
C59 C58 P5 120.15(9) . . ?
C59 C58 C63 118.39(12) . . ?
C34 C33 P3 118.14(10) . . ?
C38 C33 P3 123.07(9) . . ?
C38 C33 C34 118.75(11) . . ?
C40 C39 P4 120.27(9) . . ?
C40 C39 C44 118.81(12) . . ?
C44 C39 P4 120.87(10) . . ?
C50 C45 P4 117.31(10) . . ?
C46 C45 P4 123.80(10) . . ?
C46 C45 C50 118.70(12) . . ?
C69 C64 P6 119.38(10) . . ?
C65 C64 P6 121.68(10) . . ?
C65 C64 C69 118.89(12) . . ?
C15 C14 P2 119.30(9) . . ?
C15 C14 C19 118.53(11) . . ?
C19 C14 P2 122.12(10) . . ?
C71 C70 P6 120.52(9) . . ?
C71 C70 C75 118.95(12) . . ?
C75 C70 P6 120.42(10) . . ?
C57 C52 P5 117.94(9) . . ?
C53 C52 P5 123.34(10) . . ?
C53 C52 C57 118.66(12) . . ?
P1 C1 P2 121.69(7) . . ?
P1 C1 H1 119.2 . . ?
P2 C1 H1 119.2 . . ?
Cu3 C51 H51 117.5 . . ?
P5 C51 Cu3 95.46(5) . . ?
P5 C51 P6 109.11(6) . . ?
P5 C51 H51 117.5 . . ?
P6 C51 Cu3 95.86(5) . . ?
P6 C51 H51 117.5 . . ?
C13 C8 P1 119.13(10) . . ?
C13 C8 C9 118.59(12) . . ?
C9 C8 P1 122.23(11) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.74(13) . . ?
C16 C15 H15 119.6 . . ?
C28 C27 P3 119.13(9) . . ?
C28 C27 C32 119.41(12) . . ?
C32 C27 P3 121.45(10) . . ?
Cu3 C26 H26 117.5 . . ?
P4 C26 Cu3 96.13(5) . . ?
P4 C26 P3 109.46(6) . . ?
P4 C26 H26 117.5 . . ?
P3 C26 Cu3 94.81(5) . . ?
P3 C26 H26 117.5 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.78(13) . . ?
C35 C34 H34 119.6 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.37(13) . . ?
C37 C38 H38 119.8 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 119.96(14) . . ?
C68 C69 H69 120.0 . . ?
C21 C20 P2 119.78(11) . . ?
C21 C20 C25 118.67(14) . . ?
C25 C20 P2 121.47(12) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.48(13) . . ?
C49 C50 H50 119.8 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.73(12) . . ?
C35 C36 H36 120.1 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.43(13) . . ?
C56 C57 H57 119.8 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.62(13) . . ?
C66 C65 H65 119.7 . . ?
C3 C2 P1 119.26(11) . . ?
C7 C2 P1 122.13(12) . . ?
C7 C2 C3 118.59(14) . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.41(14) . . ?
C12 C13 H13 119.8 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.45(13) . . ?
C72 C71 H71 119.8 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.62(13) . . ?
C54 C53 H53 119.7 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C68 C67 C66 120.18(13) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.55(13) . . ?
C18 C19 H19 119.7 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.41(13) . . ?
C36 C37 H37 119.8 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.54(13) . . ?
C49 C48 H48 120.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.08(13) . . ?
C17 C16 H16 120.0 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.01(12) . . ?
C41 C40 H40 119.5 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.01(13) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.39(13) . . ?
C29 C28 H28 119.8 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 119.93(13) . . ?
C43 C44 H44 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.89(12) . . ?
C18 C17 H17 120.1 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.04(14) . . ?
C31 C32 H32 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.16(13) . . ?
C47 C46 H46 119.9 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.30(14) . . ?
C55 C56 H56 119.8 . . ?
C58 C63 H63 119.8 . . ?
C58 C63 C62 120.41(13) . . ?
C62 C63 H63 119.8 . . ?
C62 C61 H61 120.5 . . ?
C62 C61 C60 118.95(13) . . ?
C60 C61 H61 120.5 . . ?
C34 C35 C36 119.93(13) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.75(13) . . ?
C54 C55 H55 120.1 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.19(13) . . ?
C17 C18 H18 119.9 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.84(15) . . ?
C67 C66 H66 120.1 . . ?
C69 C68 H68 119.7 . . ?
C67 C68 C69 120.51(14) . . ?
C67 C68 H68 119.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.49(13) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.62(14) . . ?
C42 C41 H41 120.2 . . ?
C48 C47 C46 120.75(14) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.23(14) . . ?
C55 C54 H54 119.9 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.37(13) . . ?
C48 C49 H49 119.8 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.10(15) . . ?
C9 C10 H10 119.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.75(15) . . ?
C10 C9 H9 119.6 . . ?
C74 C73 H73 120.1 . . ?
C74 C73 C72 119.89(14) . . ?
C72 C73 H73 120.1 . . ?
C70 C75 H75 119.8 . . ?
C74 C75 C70 120.40(13) . . ?
C74 C75 H75 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.69(14) . . ?
C30 C29 H29 120.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.50(18) . . ?
C4 C3 H3 119.8 . . ?
C42 C43 C44 120.60(13) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.65(13) . . ?
C61 C62 H62 119.7 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.88(16) . . ?
C22 C21 H21 119.6 . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.28(18) . . ?
C6 C7 H7 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.27(13) . . ?
C31 C30 H30 119.9 . . ?
C73 C74 C75 120.19(14) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.66(16) . . ?
C11 C12 H12 119.7 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.76(13) . . ?
C60 C59 H59 119.6 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.49(17) . . ?
C24 C25 H25 119.8 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.08(15) . . ?
C73 C72 H72 120.0 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.11(14) . . ?
C30 C31 H31 119.9 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.38(19) . . ?
C5 C6 H6 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C61 C60 C59 120.82(14) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.18(18) . . ?
C23 C22 H22 119.9 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.07(18) . . ?
C23 C24 H24 120.0 . . ?
C6 C5 C4 120.26(17) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C22 C23 C24 119.68(17) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C106 C100 C102 120.0 . . ?
C106 C100 C101 119.6(2) . . ?
C102 C100 C101 120.3(2) . . ?
C100 C106 H10A 120.0 . . ?
C100 C106 C105 120.0 . . ?
C105 C106 H10A 120.0 . . ?
C106 C105 H10C 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H10C 120.0 . . ?
C105 C104 H10E 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H10E 120.0 . . ?
C104 C103 H10G 120.0 . . ?
C104 C103 C102 120.0 . . ?
C102 C103 H10G 120.0 . . ?
C100 C102 H102 120.0 . . ?
C103 C102 C100 120.0 . . ?
C103 C102 H102 120.0 . . ?
C100 C101 H10I 109.5 . . ?
C100 C101 H10J 109.5 . . ?
C100 C101 H10K 109.5 . . ?
H10I C101 H10J 109.5 . . ?
H10I C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10D C206 H10F 109.5 . . ?
H10D C206 H206 109.5 . . ?
H10F C206 H206 109.5 . . ?
C200 C206 H10D 109.5 . . ?
C200 C206 H10F 109.5 . . ?
C200 C206 H206 109.5 . . ?
C203 C202 H202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H10B 120.0 . . ?
C200 C205 C204 120.0 . . ?
C200 C205 H10B 120.0 . . ?
C205 C200 C206 120.0(5) . . ?
C205 C200 C201 120.0 . . ?
C201 C200 C206 119.9(5) . . ?
C202 C201 H10H 120.0 . . ?
C200 C201 C202 120.0 . . ?
C200 C201 H10H 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 Cu1 2.8084(2) . ?
Cu2 P4 2.3115(3) . ?
Cu2 P6 2.3197(3) . ?
Cu2 P2 2.2820(3) . ?
Cu1 P5 2.3051(3) . ?
Cu1 P3 2.3390(3) . ?
Cu1 P1 2.3012(3) . ?
Cu3 P5 2.7866(3) . ?
Cu3 P4 2.7994(3) . ?
Cu3 P6 2.8043(3) . ?
Cu3 P3 2.7795(3) . ?
Cu3 C51 1.9699(11) . ?
Cu3 C26 1.9652(11) . ?
P5 C58 1.8337(11) . ?
P5 C52 1.8233(12) . ?
P5 C51 1.7924(11) . ?
P4 C39 1.8387(12) . ?
P4 C45 1.8279(12) . ?
P4 C26 1.7947(11) . ?
P6 C64 1.8318(12) . ?
P6 C70 1.8354(12) . ?
P6 C51 1.8050(11) . ?
P3 C33 1.8320(12) . ?
P3 C27 1.8292(12) . ?
P3 C26 1.8079(11) . ?
P1 C1 1.7226(13) . ?
P1 C8 1.8508(12) . ?
P1 C2 1.8486(14) . ?
P2 C14 1.8457(12) . ?
P2 C1 1.7282(12) . ?
P2 C20 1.8463(13) . ?
C58 C63 1.3904(17) . ?
C58 C59 1.3659(18) . ?
C33 C34 1.3999(17) . ?
C33 C38 1.3932(17) . ?
C39 C40 1.3835(18) . ?
C39 C44 1.3985(17) . ?
C45 C50 1.3968(18) . ?
C45 C46 1.3888(18) . ?
C64 C69 1.3988(19) . ?
C64 C65 1.3921(18) . ?
C14 C15 1.3885(18) . ?
C14 C19 1.3996(18) . ?
C70 C71 1.3832(18) . ?
C70 C75 1.3948(17) . ?
C52 C57 1.3950(18) . ?
C52 C53 1.3914(17) . ?
C1 H1 0.9500 . ?
C51 H51 1.0000 . ?
C8 C13 1.386(2) . ?
C8 C9 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3949(18) . ?
C27 C28 1.3884(18) . ?
C27 C32 1.3955(18) . ?
C26 H26 1.0000 . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.3907(18) . ?
C69 H69 0.9500 . ?
C69 C68 1.394(2) . ?
C20 C21 1.391(2) . ?
C20 C25 1.397(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.3902(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(2) . ?
C36 C35 1.389(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.3966(18) . ?
C2 C3 1.399(2) . ?
C2 C7 1.394(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.3976(19) . ?
C71 H71 0.9500 . ?
C71 C72 1.396(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(2) . ?
C67 H67 0.9500 . ?
C67 C66 1.380(2) . ?
C67 C68 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.3935(19) . ?
C37 H37 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.375(2) . ?
C48 C49 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.3952(19) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(2) . ?
C42 C43 1.374(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3968(18) . ?
C44 H44 0.9500 . ?
C44 C43 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.3962(19) . ?
C56 H56 0.9500 . ?
C56 C55 1.385(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.393(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(2) . ?
C61 C60 1.369(2) . ?
C35 H35 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.378(2) . ?
C18 H18 0.9500 . ?
C66 H66 0.9500 . ?
C68 H68 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(3) . ?
C11 C12 1.376(3) . ?
C41 H41 0.9500 . ?
C47 H47 0.9500 . ?
C54 H54 0.9500 . ?
C49 H49 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.390(2) . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.379(3) . ?
C73 C72 1.381(2) . ?
C75 H75 0.9500 . ?
C75 C74 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C43 H43 0.9500 . ?
C62 H62 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C74 H74 0.9500 . ?
C12 H12 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.393(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(2) . ?
C72 H72 0.9500 . ?
C31 H31 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.370(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C60 H60 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(3) . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?
C100 C106 1.3900 . ?
C100 C102 1.3900 . ?
C100 C101 1.488(5) . ?
C106 H10A 0.9500 . ?
C106 C105 1.3900 . ?
C105 H10C 0.9500 . ?
C105 C104 1.3900 . ?
C104 H10E 0.9500 . ?
C104 C103 1.3900 . ?
C103 H10G 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C101 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C206 H10D 0.9800 . ?
C206 H10F 0.9800 . ?
C206 H206 0.9800 . ?
C206 C200 1.535(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.3900 . ?
C202 C201 1.3900 . ?
C203 H203 0.9500 . ?
C203 C204 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H10B 0.9500 . ?
C205 C200 1.3900 . ?
C200 C201 1.3900 . ?
C201 H10H 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 P4 C39 C40 -13.93(12) . . . . ?
Cu2 P4 C39 C44 168.72(9) . . . . ?
Cu2 P4 C45 C50 -61.95(10) . . . . ?
Cu2 P4 C45 C46 123.16(11) . . . . ?
Cu2 P4 C26 Cu3 -49.70(4) . . . . ?
Cu2 P4 C26 P3 47.61(6) . . . . ?
Cu2 P6 C64 C69 80.87(10) . . . . ?
Cu2 P6 C64 C65 -96.61(10) . . . . ?
Cu2 P6 C70 C71 8.74(13) . . . . ?
Cu2 P6 C70 C75 -175.07(10) . . . . ?
Cu2 P6 C51 Cu3 31.56(5) . . . . ?
Cu2 P6 C51 P5 -66.31(6) . . . . ?
Cu2 P2 C14 C15 108.62(9) . . . . ?
Cu2 P2 C14 C19 -68.85(11) . . . . ?
Cu2 P2 C1 P1 -9.35(10) . . . . ?
Cu2 P2 C20 C21 23.65(12) . . . . ?
Cu2 P2 C20 C25 -159.60(11) . . . . ?
Cu1 P5 C58 C63 -179.60(11) . . . . ?
Cu1 P5 C58 C59 0.33(15) . . . . ?
Cu1 P5 C52 C57 -57.11(10) . . . . ?
Cu1 P5 C52 C53 125.75(10) . . . . ?
Cu1 P5 C51 Cu3 -51.37(4) . . . . ?
Cu1 P5 C51 P6 46.77(6) . . . . ?
Cu1 P3 C33 C34 73.81(10) . . . . ?
Cu1 P3 C33 C38 -108.54(10) . . . . ?
Cu1 P3 C27 C28 8.56(12) . . . . ?
Cu1 P3 C27 C32 -172.32(10) . . . . ?
Cu1 P3 C26 Cu3 33.05(5) . . . . ?
Cu1 P3 C26 P4 -65.19(6) . . . . ?
Cu1 P1 C1 P2 3.15(10) . . . . ?
Cu1 P1 C8 C13 105.72(10) . . . . ?
Cu1 P1 C8 C9 -71.64(11) . . . . ?
Cu1 P1 C2 C3 29.56(12) . . . . ?
Cu1 P1 C2 C7 -148.54(10) . . . . ?
Cu3 P5 C58 C63 -49.89(17) . . . . ?
Cu3 P5 C58 C59 130.05(13) . . . . ?
Cu3 P5 C52 C57 -130.88(10) . . . . ?
Cu3 P5 C52 C53 51.99(10) . . . . ?
Cu3 P5 C51 P6 98.14(6) . . . . ?
Cu3 P4 C39 C40 109.85(11) . . . . ?
Cu3 P4 C39 C44 -67.50(15) . . . . ?
Cu3 P4 C45 C50 -134.52(9) . . . . ?
Cu3 P4 C45 C46 50.58(11) . . . . ?
Cu3 P4 C26 P3 97.32(6) . . . . ?
Cu3 P6 C64 C69 156.58(9) . . . . ?
Cu3 P6 C64 C65 -20.90(10) . . . . ?
Cu3 P6 C70 C71 -104.56(12) . . . . ?
Cu3 P6 C70 C75 71.63(14) . . . . ?
Cu3 P6 C51 P5 -97.87(6) . . . . ?
Cu3 P3 C33 C34 151.74(9) . . . . ?
Cu3 P3 C33 C38 -30.62(10) . . . . ?
Cu3 P3 C27 C28 -104.77(11) . . . . ?
Cu3 P3 C27 C32 74.34(15) . . . . ?
Cu3 P3 C26 P4 -98.25(7) . . . . ?
P5 C58 C63 C62 -179.25(14) . . . . ?
P5 C58 C59 C60 179.61(17) . . . . ?
P5 C52 C57 C56 -176.28(11) . . . . ?
P5 C52 C53 C54 175.98(11) . . . . ?
P4 C39 C40 C41 -177.22(12) . . . . ?
P4 C39 C44 C43 178.26(12) . . . . ?
P4 C45 C50 C49 -173.92(11) . . . . ?
P4 C45 C46 C47 174.05(12) . . . . ?
P6 C64 C69 C68 -177.25(10) . . . . ?
P6 C64 C65 C66 177.75(10) . . . . ?
P6 C70 C71 C72 178.24(13) . . . . ?
P6 C70 C75 C74 -176.92(13) . . . . ?
P3 C33 C34 C35 176.78(10) . . . . ?
P3 C33 C38 C37 -175.95(10) . . . . ?
P3 C27 C28 C29 -177.44(12) . . . . ?
P3 C27 C32 C31 178.92(13) . . . . ?
P1 C8 C13 C12 -177.60(10) . . . . ?
P1 C8 C9 C10 176.95(11) . . . . ?
P1 C2 C3 C4 -177.53(13) . . . . ?
P1 C2 C7 C6 177.51(12) . . . . ?
P2 C14 C15 C16 -178.31(10) . . . . ?
P2 C14 C19 C18 177.84(10) . . . . ?
P2 C20 C21 C22 175.57(14) . . . . ?
P2 C20 C25 C24 -175.33(16) . . . . ?
C58 P5 C52 C57 75.55(10) . . . . ?
C58 P5 C52 C53 -101.59(11) . . . . ?
C58 P5 C51 Cu3 175.49(5) . . . . ?
C58 P5 C51 P6 -86.37(6) . . . . ?
C58 C63 C62 C61 0.0(3) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C33 P3 C27 C28 128.80(11) . . . . ?
C33 P3 C27 C32 -52.08(12) . . . . ?
C33 P3 C26 Cu3 -88.58(5) . . . . ?
C33 P3 C26 P4 173.17(6) . . . . ?
C33 C34 C35 C36 -0.9(2) . . . . ?
C33 C38 C37 C36 -0.5(2) . . . . ?
C39 P4 C45 C50 72.38(10) . . . . ?
C39 P4 C45 C46 -102.52(12) . . . . ?
C39 P4 C26 Cu3 177.87(5) . . . . ?
C39 P4 C26 P3 -84.82(6) . . . . ?
C39 C40 C41 C42 -1.3(2) . . . . ?
C39 C44 C43 C42 -0.8(3) . . . . ?
C45 P4 C39 C40 -143.64(11) . . . . ?
C45 P4 C39 C44 39.01(12) . . . . ?
C45 P4 C26 Cu3 73.24(6) . . . . ?
C45 P4 C26 P3 170.56(6) . . . . ?
C45 C50 C49 C48 -1.0(2) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C64 P6 C70 C71 128.35(11) . . . . ?
C64 P6 C70 C75 -55.46(12) . . . . ?
C64 P6 C51 Cu3 -86.18(5) . . . . ?
C64 P6 C51 P5 175.95(6) . . . . ?
C64 C69 C68 C67 -0.9(2) . . . . ?
C64 C65 C66 C67 -0.2(2) . . . . ?
C14 P2 C1 P1 123.06(8) . . . . ?
C14 P2 C20 C21 -96.82(12) . . . . ?
C14 P2 C20 C25 79.94(13) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C14 C19 C18 C17 0.5(2) . . . . ?
C70 P6 C64 C69 -46.59(11) . . . . ?
C70 P6 C64 C65 135.94(10) . . . . ?
C70 P6 C51 Cu3 167.21(5) . . . . ?
C70 P6 C51 P5 69.34(7) . . . . ?
C70 C71 C72 C73 -1.5(3) . . . . ?
C70 C75 C74 C73 -1.1(3) . . . . ?
C52 P5 C58 C63 53.34(13) . . . . ?
C52 P5 C58 C59 -126.72(14) . . . . ?
C52 P5 C51 Cu3 70.27(5) . . . . ?
C52 P5 C51 P6 168.41(6) . . . . ?
C52 C57 C56 C55 -0.7(2) . . . . ?
C52 C53 C54 C55 1.0(2) . . . . ?
C1 P1 C8 C13 -26.08(11) . . . . ?
C1 P1 C8 C9 156.57(10) . . . . ?
C1 P1 C2 C3 156.59(11) . . . . ?
C1 P1 C2 C7 -21.50(13) . . . . ?
C1 P2 C14 C15 -24.21(11) . . . . ?
C1 P2 C14 C19 158.31(10) . . . . ?
C1 P2 C20 C21 152.63(11) . . . . ?
C1 P2 C20 C25 -30.62(14) . . . . ?
C51 P5 C58 C63 -56.85(13) . . . . ?
C51 P5 C58 C59 123.09(13) . . . . ?
C51 P5 C52 C57 -172.39(10) . . . . ?
C51 P5 C52 C53 10.48(12) . . . . ?
C51 P6 C64 C69 -158.77(10) . . . . ?
C51 P6 C64 C65 23.75(11) . . . . ?
C51 P6 C70 C71 -122.99(11) . . . . ?
C51 P6 C70 C75 53.20(12) . . . . ?
C8 P1 C1 P2 136.74(8) . . . . ?
C8 P1 C2 C3 -93.63(11) . . . . ?
C8 P1 C2 C7 88.28(12) . . . . ?
C8 C13 C12 C11 0.4(2) . . . . ?
C15 C14 C19 C18 0.34(19) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C27 P3 C33 C34 -50.95(10) . . . . ?
C27 P3 C33 C38 126.70(10) . . . . ?
C27 P3 C26 Cu3 167.33(5) . . . . ?
C27 P3 C26 P4 69.08(7) . . . . ?
C27 C28 C29 C30 -2.3(2) . . . . ?
C27 C32 C31 C30 -0.6(3) . . . . ?
C26 P4 C39 C40 106.70(11) . . . . ?
C26 P4 C39 C44 -70.65(12) . . . . ?
C26 P4 C45 C50 -176.46(9) . . . . ?
C26 P4 C45 C46 8.64(13) . . . . ?
C26 P3 C33 C34 -162.86(9) . . . . ?
C26 P3 C33 C38 14.79(11) . . . . ?
C26 P3 C27 C28 -123.80(10) . . . . ?
C26 P3 C27 C32 55.31(13) . . . . ?
C34 C33 C38 C37 1.69(18) . . . . ?
C38 C33 C34 C35 -0.97(18) . . . . ?
C69 C64 C65 C66 0.27(18) . . . . ?
C20 P2 C14 C15 -137.34(10) . . . . ?
C20 P2 C14 C19 45.18(11) . . . . ?
C20 P2 C1 P1 -133.33(8) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
C50 C45 C46 C47 -0.8(2) . . . . ?
C57 C52 C53 C54 -1.1(2) . . . . ?
C57 C56 C55 C54 0.6(2) . . . . ?
C65 C64 C69 C68 0.29(19) . . . . ?
C2 P1 C1 P2 -119.41(8) . . . . ?
C2 P1 C8 C13 -139.72(10) . . . . ?
C2 P1 C8 C9 42.92(12) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C7 C6 C5 0.2(3) . . . . ?
C13 C8 C9 C10 -0.42(19) . . . . ?
C71 C70 C75 C74 -0.7(2) . . . . ?
C53 C52 C57 C56 1.00(19) . . . . ?
C19 C14 C15 C16 -0.75(18) . . . . ?
C37 C36 C35 C34 2.2(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C40 C39 C44 C43 0.9(2) . . . . ?
C28 C27 C32 C31 -2.0(2) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C44 C39 C40 C41 0.2(2) . . . . ?
C32 C27 C28 C29 3.4(2) . . . . ?
C46 C45 C50 C49 1.25(19) . . . . ?
C56 C55 C54 C53 -0.7(2) . . . . ?
C63 C58 C59 C60 -0.5(3) . . . . ?
C35 C36 C37 C38 -1.4(2) . . . . ?
C66 C67 C68 C69 1.0(2) . . . . ?
C68 C67 C66 C65 -0.4(2) . . . . ?
C11 C10 C9 C8 0.7(2) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C47 C48 C49 C50 0.2(2) . . . . ?
C49 C48 C47 C46 0.3(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C9 C8 C13 C12 -0.15(19) . . . . ?
C75 C70 C71 C72 2.0(2) . . . . ?
C29 C30 C31 C32 1.8(3) . . . . ?
C3 C2 C7 C6 -0.6(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C43 C42 C41 C40 1.3(2) . . . . ?
C62 C61 C60 C59 1.6(3) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C7 C6 C5 C4 0.2(3) . . . . ?
C74 C73 C72 C71 -0.3(3) . . . . ?
C12 C11 C10 C9 -0.5(2) . . . . ?
C59 C58 C63 C62 0.8(3) . . . . ?
C25 C20 C21 C22 -1.3(2) . . . . ?
C25 C24 C23 C22 -1.3(4) . . . . ?
C72 C73 C74 C75 1.6(3) . . . . ?
C60 C61 C62 C63 -1.2(3) . . . . ?
C100 C106 C105 C104 0.0 . . . . ?
C106 C100 C102 C103 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C105 C104 C103 C102 0.0 . . . . ?
C104 C103 C102 C100 0.0 . . . . ?
C102 C100 C106 C105 0.0 . . . . ?
C101 C100 C106 C105 -177.1(2) . . . . ?
C101 C100 C102 C103 177.1(3) . . . . ?
C206 C200 C201 C202 -177.2(5) . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C202 C201 C200 0.0 . . . . ?
C203 C204 C205 C200 0.0 . . . . ?
C204 C205 C200 C206 177.2(5) . . . . ?
C204 C205 C200 C201 0.0 . . . . ?
C205 C200 C201 C202 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 518.4 116.1 ?
2 -0.042 0.079 0.051 8.5 0.0 ?
3 0.042 0.921 0.949 8.5 0.0 ?
4 0.500 0.500 0.000 518.4 116.0 ?
5 0.458 0.421 0.551 8.5 0.7 ?
6 0.542 0.579 0.449 8.5 0.0 ?
