#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:34:09 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717319.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_7717319
loop_
_publ_author_name
'Chen, Zhun'
'Xu, Wei'
'Zhu, Ruiqin'
'Liu, Li'
'Zhong, Xin-Xin'
'Li, Fa-Bao'
'Zhou, Guijiang'
'Qin, Hai-Mei'
_publ_section_title
;
 Heteroleptic mononuclear Cu(I) halide complexes containing carbazolyl
 substituted phenyl diphosphine and monophosphine: structures and
 photophysical and electroluminescent properties.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19299
_journal_page_last               19313
_journal_paper_doi               10.1039/d4dt02469a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C72 H53 Cl Cu N2 P3, 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H59 Cl7 Cu N2 P3'
_chemical_formula_weight         1392.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.0020(10)
_cell_angle_beta                 95.2810(10)
_cell_angle_gamma                97.9430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.05020(10)
_cell_length_b                   14.4627(2)
_cell_length_c                   24.4386(3)
_cell_measurement_reflns_used    32628
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      76.1990
_cell_measurement_theta_min      3.2080
_cell_volume                     3350.08(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   0.50    0.24    --  106.49  45.00-150.00  168
  2  ω     94.00 173.00   0.50    0.24    --  106.49  30.00 -90.00  158
  3  ω     95.00 168.00   0.50    0.24    --  106.49  45.00   0.00  146
  4  ω    117.00 173.00   0.50    0.24    --  106.49  15.00 120.00  112
  5  ω    147.00 173.00   0.50    0.24    --  106.49  61.00 150.00   52
  6  ω     99.00 132.00   0.50    0.24    --  106.49  61.00 150.00   66
  7  ω    106.00 135.00   0.50    0.24    --  106.49 139.00 156.00   58
  8  ω    114.00 139.00   0.50    0.24    --  106.49 130.00 -16.00   50
  9  ω     95.00 127.00   0.50    0.24    --  106.49 125.00 -60.00   64
 10  ω    135.00 177.00   0.50    0.24    --  106.49 125.00 -60.00   84
 11  ω    -26.00  27.00   0.50    0.06    --  -47.70  19.00 -60.00  106
 12  ω    -25.00  26.00   0.50    0.06    --  -47.70  19.00   0.00  102
 13  ω    -26.00  28.00   0.50    0.06    --  -47.70  19.00  60.00  108
 14  ω    -40.00 -15.00   0.50    0.24    --  -86.25  45.00 120.00   50
 15  ω    -18.00   9.00   0.50    0.06    --  -47.70  19.00 150.00   54
 16  ω     37.00  67.00   0.50    0.24    --  106.49 -61.00  60.00   60
 17  ω     34.00  59.00   0.50    0.24    --  106.49 -61.00  90.00   50
 18  ω     41.00  68.00   0.50    0.24    --  106.49 -61.00 120.00   54
 19  ω     36.00  61.00   0.50    0.24    --  106.49 -61.00 150.00   50
 20  ω    -18.00  25.00   0.50    0.06    --   47.70 -19.00 150.00   86
 21  ω     43.00  88.00   0.50    0.24    --  106.49 -77.00 120.00   90
 22  ω     45.00 106.00   0.50    0.24    --  106.49 -77.00   0.00  122
 23  ω     41.00  66.00   0.50    0.24    --  106.49 -61.00 -60.00   50
 24  ω     39.00  68.00   0.50    0.24    --  106.49 -61.00 -90.00   58
 25  ω     39.00  71.00   0.50    0.24    --  106.49 -61.00-120.00   64
 26  ω    121.00 177.00   0.50    0.24    --  106.49 125.00   0.00  112
 27  ω     76.00 104.00   0.50    0.24    --  106.49 -94.00  90.00   56
 28  ω     87.00 122.00   0.50    0.24    --  106.49-139.00  96.00   70
 29  ω     46.00 103.00   0.50    0.06    --   47.70-139.00  96.00  114
 30  ω     67.00 104.00   0.50    0.24    --  106.49 -94.00 -30.00   74
 31  ω     78.00 113.00   0.50    0.24    --  106.49-130.00 -89.00   70
 32  ω     37.00  94.00   0.50    0.06    --   47.70-130.00 -89.00  114
 33  ω     35.00 111.00   0.50    0.24    --  106.49-125.00 -60.00  152
 34  ω     35.00 106.00   0.50    0.24    --  106.49-107.00 -30.34  142
 35  ω     81.00 108.00   0.50    0.24    --  106.49-125.00 120.00   54
 36  ω     35.00  60.00   0.50    0.24    --  106.49-125.00 120.00   50
 37  ω     46.00 107.00   0.50    0.24    --  106.49-104.00 140.18  122
 38  ω     37.00  69.00   0.50    0.24    --  106.49 -94.00  90.00   64
 39  ω     59.00  84.00   0.50    0.24    --  106.49 -94.00  30.00   50
 40  ω    -88.00 -63.00   0.50    0.24    --  -86.25 -77.00 -60.00   50
 41  ω   -104.00 -69.00   0.50    0.24    --  -86.25 -77.00   0.00   70
 42  ω   -104.00 -72.00   0.50    0.24    --  -86.25 -61.00 -30.00   64
 43  ω   -135.00-109.00   0.50    0.24    --  -86.25 -61.00 -30.00   52
 44  ω   -149.00-116.00   0.50    0.24    --  -86.25 -77.00   0.00   66
 45  ω   -159.00-107.00   0.50    0.24    --  -86.25 -77.00 -60.00  104
 46  ω   -115.00 -72.00   0.50    0.06    --  -47.70-130.00 -89.00   86
 47  ω   -137.00 -99.00   0.50    0.24    --  -86.25-130.00 -89.00   76
 48  ω   -102.00 -73.00   0.50    0.06    --  -47.70-139.00  96.00   58
 49  ω   -115.00 -75.00   0.50    0.06    --  -47.70-125.00 120.00   80
 50  ω   -116.00 -90.00   0.50    0.24    --  -86.25-139.00  96.00   52
 51  ω    -76.00 -51.00   0.50    0.06    --  -47.70 139.00 156.00   50
 52  ω    -82.00 -57.00   0.50    0.24    --  -86.25 139.00 156.00   50
 53  ω    -77.00 -52.00   0.50    0.06    --  -47.70 130.00 -16.00   50
 54  ω    -77.00 -52.00   0.50    0.24    --  -86.25 130.00 -16.00   50
 55  ω    -41.00 -16.00   0.50    0.24    --  -86.25 125.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0563992000
_diffrn_orient_matrix_UB_12      -0.0837674000
_diffrn_orient_matrix_UB_13      -0.0397000000
_diffrn_orient_matrix_UB_21      0.0746537000
_diffrn_orient_matrix_UB_22      -0.0184264000
_diffrn_orient_matrix_UB_23      0.0529220000
_diffrn_orient_matrix_UB_31      -0.1251248000
_diffrn_orient_matrix_UB_32      -0.0727492000
_diffrn_orient_matrix_UB_33      0.0023813000
_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  0.1070
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.603
_diffrn_reflns_theta_min         3.226
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0818
_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)+(0.1475P)²+3.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11664
_reflns_number_total             13539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02469a2.cif
_cod_data_source_block           wza-s2-cl
_cod_depositor_comments
'Adding full bibliography for 7717316--7717322.cif.'
_cod_database_code               7717319
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P Cu Cl'
_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.
;
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.823
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C73(H73A,H73B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C24(H24), C36(H36), C38(H38), C40(H40), C44(H44), C48(H48),
 C50(H50), C54(H54), C58(H58), C60(H60), C62(H62), C64(H64), C66(H66), C68(H68),
  C70(H70), C72(H72), C74(H74), C75(H75), C19(H19), C39(H39), C5(H5), C21(H21),
 C43(H43), C11(H11), C45(H45), C23(H23), C47(H47), C3(H3), C49(H49), C25(H25),
 C51(H51), C13(H13), C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C29(H29),
 C59(H59), C15(H15), C61(H61), C31(H31), C63(H63), C2(H2), C65(H65), C33(H33),
 C67(H67), C17(H17), C69(H69), C35(H35), C71(H71)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.508
_oxdiff_exptl_absorpt_empirical_full_min 0.415
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.64854(4) 0.37466(3) 0.66837(2) 0.02262(15) Uani 1 1 d . . . . .
P3 P 0.56443(7) 0.40562(5) 0.75412(3) 0.02105(18) Uani 1 1 d . . . . .
P2 P 0.59502(7) 0.51804(5) 0.66002(3) 0.01986(18) Uani 1 1 d . . . . .
P1 P 0.58528(8) 0.23159(6) 0.59833(3) 0.02343(19) Uani 1 1 d . . . . .
Cl1 Cl 0.88140(8) 0.38926(6) 0.68246(4) 0.0338(2) Uani 1 1 d . . . . .
Cl6 Cl 0.10687(18) 0.05741(12) 0.78411(7) 0.0796(4) Uani 1 1 d . . . . .
Cl5 Cl 1.38236(18) 0.54568(15) 0.94524(7) 0.0898(5) Uani 1 1 d . . . . .
Cl4 Cl 1.09476(19) 0.55074(16) 0.93920(9) 0.0975(6) Uani 1 1 d . . . . .
Cl3 Cl 1.1939(3) 0.67222(19) 0.77186(15) 0.1565(14) Uani 1 1 d . . . . .
Cl7 Cl -0.0248(5) -0.14155(16) 0.73300(11) 0.1832(19) Uani 1 1 d . . . . .
Cl2 Cl 0.9657(3) 0.6404(3) 0.82774(16) 0.1616(13) Uani 1 1 d . . . . .
N2 N 0.6461(3) 0.84723(19) 0.82502(12) 0.0260(5) Uani 1 1 d . . . . .
N1 N 0.5996(3) 0.7446(2) 0.91022(11) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.5840(3) 0.5394(2) 0.77739(13) 0.0214(6) Uani 1 1 d . . . . .
C4 C 0.3843(3) 0.3655(2) 0.75444(13) 0.0255(6) Uani 1 1 d . . . . .
C6 C 0.7000(3) 0.6023(2) 0.63129(13) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.6131(3) 0.6908(2) 0.75252(13) 0.0238(6) Uani 1 1 d . . . . .
H8 H 0.622064 0.724744 0.724484 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4247(3) 0.5096(2) 0.62451(13) 0.0236(6) Uani 1 1 d . . . . .
C12 C 0.5883(3) 0.5924(2) 0.83448(12) 0.0229(6) Uani 1 1 d . . . . .
H12 H 0.580863 0.558651 0.862628 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7574(3) 0.9072(2) 0.86261(14) 0.0289(7) Uani 1 1 d . . . . .
C16 C 0.5939(3) 0.5896(2) 0.73545(13) 0.0224(6) Uani 1 1 d . . . . .
C18 C 0.6721(3) 0.7292(2) 0.95798(14) 0.0274(6) Uani 1 1 d . . . . .
C20 C 0.6195(3) 0.7439(2) 0.81031(13) 0.0232(6) Uani 1 1 d . . . . .
C22 C 0.6443(3) 0.3771(2) 0.81610(13) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.8355(3) 0.5912(3) 0.62888(14) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.868507 0.540507 0.640958 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5783(4) 0.9047(3) 0.79829(15) 0.0306(7) Uani 1 1 d . . . . .
C28 C 0.6298(3) 0.2327(2) 0.52764(14) 0.0273(6) Uani 1 1 d . . . . .
C30 C 0.6268(4) 0.7823(3) 1.00808(14) 0.0314(7) Uani 1 1 d . . . . .
C32 C 0.6032(3) 0.6942(2) 0.85163(13) 0.0239(6) Uani 1 1 d . . . . .
C34 C 0.5066(4) 0.8057(3) 0.93009(14) 0.0299(7) Uani 1 1 d . . . . .
C36 C 0.6522(4) 0.6753(3) 0.61190(15) 0.0300(7) Uani 1 1 d . . . . .
H36 H 0.560067 0.682955 0.612995 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5521(4) 0.1753(3) 0.47623(14) 0.0316(7) Uani 1 1 d . . . . .
H38 H 0.470520 0.134044 0.477073 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3000(4) 0.4229(3) 0.78457(17) 0.0348(7) Uani 1 1 d . . . . .
H40 H 0.335337 0.488513 0.806314 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6745(3) 0.1378(2) 0.61393(15) 0.0276(6) Uani 1 1 d . . . . .
C44 C 0.5741(4) 0.3554(3) 0.85872(15) 0.0332(7) Uani 1 1 d . . . . .
H44 H 0.479341 0.355774 0.856366 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6454(4) 1.0023(3) 0.82057(16) 0.0364(8) Uani 1 1 d . . . . .
C48 C 0.4042(4) 0.4909(3) 0.56487(15) 0.0335(7) Uani 1 1 d . . . . .
H48 H 0.479919 0.491296 0.544311 0.040 Uiso 1 1 calc R U . . .
C50 C 0.9222(4) 0.6544(3) 0.60875(15) 0.0337(7) Uani 1 1 d . . . . .
H50 H 1.014768 0.647679 0.607946 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4055(4) 0.1754(3) 0.58298(15) 0.0312(7) Uani 1 1 d . . . . .
C54 C 0.3592(4) 0.0819(3) 0.58551(17) 0.0387(8) Uani 1 1 d . . . . .
H54 H 0.422056 0.042020 0.592933 0.046 Uiso 1 1 calc R U . . .
C56 C 0.5216(4) 0.8298(3) 0.99052(15) 0.0344(7) Uani 1 1 d . . . . .
C58 C 0.8584(4) 0.8818(3) 0.89577(15) 0.0332(7) Uani 1 1 d . . . . .
H58 H 0.856397 0.816217 0.896426 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3300(4) 0.2693(3) 0.72240(16) 0.0345(7) Uani 1 1 d . . . . .
H60 H 0.386206 0.229155 0.701235 0.041 Uiso 1 1 calc R U . . .
C62 C 0.3119(4) 0.5051(3) 0.65294(16) 0.0366(8) Uani 1 1 d . . . . .
H62 H 0.323755 0.516944 0.693444 0.044 Uiso 1 1 calc R U . . .
C64 C 0.7484(4) 0.2930(3) 0.52540(17) 0.0415(9) Uani 1 1 d . . . . .
H64 H 0.802425 0.333059 0.559963 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7827(4) 0.3731(3) 0.81971(18) 0.0400(9) Uani 1 1 d . . . . .
H66 H 0.832117 0.385945 0.790533 0.048 Uiso 1 1 calc R U . . .
C68 C 0.7747(4) 0.6739(3) 0.96008(16) 0.0379(8) Uani 1 1 d . . . . .
H68 H 0.805901 0.638838 0.926169 0.046 Uiso 1 1 calc R U . . .
C70 C 0.7386(4) 0.7368(3) 0.59100(17) 0.0376(8) Uani 1 1 d . . . . .
H70 H 0.705061 0.785899 0.577420 0.045 Uiso 1 1 calc R U . . .
C72 C 0.7099(4) 0.0642(3) 0.57148(16) 0.0321(7) Uani 1 1 d . . . . .
H72 H 0.685910 0.060051 0.532254 0.039 Uiso 1 1 calc R U . . .
C74 C 0.7810(4) -0.0042(3) 0.58572(18) 0.0390(8) Uani 1 1 d . . . . .
H74 H 0.804719 -0.054931 0.556237 0.047 Uiso 1 1 calc R U . . .
C75 C 0.3127(4) 0.2330(3) 0.57181(18) 0.0391(8) Uani 1 1 d . . . . .
H75 H 0.343884 0.297117 0.570180 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4627(4) 0.8776(3) 0.75798(16) 0.0374(8) Uani 1 1 d . . . . .
H19 H 0.419489 0.811335 0.742978 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8165(5) 0.0018(3) 0.6424(2) 0.0456(9) Uani 1 1 d . . . . .
H39 H 0.865758 -0.044272 0.652139 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5929(4) 0.1778(3) 0.42361(16) 0.0399(8) Uani 1 1 d . . . . .
H5 H 0.539208 0.138322 0.388810 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7600(4) 1.0038(3) 0.86081(15) 0.0348(8) Uani 1 1 d . . . . .
C21 C 0.1651(4) 0.3858(3) 0.7833(2) 0.0455(9) Uani 1 1 d . . . . .
H21 H 0.108774 0.425966 0.804331 0.055 Uiso 1 1 calc R U . . .
C43 C 0.1952(4) 0.2323(3) 0.72134(18) 0.0430(9) Uani 1 1 d . . . . .
H43 H 0.159369 0.166720 0.699789 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6404(4) 0.3333(3) 0.90456(16) 0.0404(8) Uani 1 1 d . . . . .
H11 H 0.591271 0.319351 0.933574 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2742(4) 0.4718(3) 0.53555(16) 0.0407(9) Uani 1 1 d . . . . .
H45 H 0.261562 0.461451 0.495170 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6853(4) 0.7801(3) 1.06197(16) 0.0417(9) Uani 1 1 d . . . . .
H23 H 0.656260 0.815991 1.096217 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1116(4) 0.2911(3) 0.7519(2) 0.0461(10) Uani 1 1 d . . . . .
H47 H 0.018619 0.266034 0.750953 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7785(4) 0.3315(3) 0.90802(16) 0.0423(9) Uani 1 1 d . . . . .
H3 H 0.824386 0.317244 0.939679 0.051 Uiso 1 1 calc R U . . .
C49 C 0.8734(4) 0.7270(3) 0.58987(16) 0.0378(8) Uani 1 1 d . . . . .
H49 H 0.932528 0.770056 0.576161 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1630(4) 0.4676(3) 0.56423(19) 0.0449(9) Uani 1 1 d . . . . .
H25 H 0.074041 0.453903 0.543779 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4084(4) 0.8365(3) 0.89901(17) 0.0417(9) Uani 1 1 d . . . . .
H51 H 0.398563 0.819189 0.858246 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5914(5) 1.0755(3) 0.8027(2) 0.0488(10) Uani 1 1 d . . . . .
H13 H 0.633721 1.141930 0.817794 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7859(5) 0.7246(4) 1.06424(18) 0.0510(11) Uani 1 1 d . . . . .
H53 H 0.826190 0.721907 1.100377 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7101(5) 0.1430(3) 0.67118(17) 0.0415(9) Uani 1 1 d . . . . .
H27 H 0.686095 0.193375 0.700766 0.050 Uiso 1 1 calc R U . . .
C55 C 0.9621(4) 0.9560(3) 0.92785(17) 0.0438(9) Uani 1 1 d . . . . .
H55 H 1.032031 0.940889 0.951113 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8288(5) 0.6726(4) 1.01398(19) 0.0493(10) Uani 1 1 d . . . . .
H7 H 0.897807 0.634723 1.016778 0.059 Uiso 1 1 calc R U . . .
C57 C 0.7107(5) 0.2373(3) 0.42201(17) 0.0474(10) Uani 1 1 d . . . . .
H57 H 0.739088 0.239157 0.386240 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1817(4) 0.4835(4) 0.6230(2) 0.0478(10) Uani 1 1 d . . . . .
H29 H 0.105410 0.479699 0.643019 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2207(5) 0.0468(3) 0.5771(2) 0.0531(12) Uani 1 1 d . . . . .
H59 H 0.189189 -0.017013 0.579155 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8675(5) 1.0768(3) 0.89367(19) 0.0468(10) Uani 1 1 d . . . . .
H15 H 0.871323 1.142311 0.892763 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1738(4) 0.1968(4) 0.5630(2) 0.0516(11) Uani 1 1 d . . . . .
H61 H 0.110351 0.235793 0.554898 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4131(5) 0.9508(4) 0.74055(19) 0.0508(10) Uani 1 1 d . . . . .
H31 H 0.334587 0.934491 0.712714 0.061 Uiso 1 1 calc R U . . .
C63 C 0.7804(5) 0.0749(4) 0.6853(2) 0.0517(11) Uani 1 1 d . . . . .
H63 H 0.803945 0.078551 0.724433 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8488(4) 0.3504(4) 0.86552(19) 0.0473(10) Uani 1 1 d . . . . .
H2 H 0.943082 0.347963 0.867522 0.057 Uiso 1 1 calc R U . . .
C65 C 0.7876(5) 0.2946(4) 0.47308(19) 0.0549(12) Uani 1 1 d . . . . .
H65 H 0.868923 0.335876 0.472023 0.066 Uiso 1 1 calc R U . . .
C33 C 0.9658(5) 1.0528(3) 0.92667(19) 0.0495(11) Uani 1 1 d . . . . .
H33 H 1.037722 1.102166 0.949193 0.059 Uiso 1 1 calc R U . . .
C67 C 0.1292(4) 0.1034(4) 0.5660(2) 0.0561(12) Uani 1 1 d . . . . .
H67 H 0.034760 0.078708 0.560403 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3250(5) 0.8938(4) 0.9301(2) 0.0587(13) Uani 1 1 d . . . . .
H17 H 0.257766 0.917144 0.910169 0.070 Uiso 1 1 calc R U . . .
C69 C 0.4762(6) 1.0493(4) 0.7631(2) 0.0591(13) Uani 1 1 d . . . . .
H69 H 0.438704 1.098124 0.750747 0.071 Uiso 1 1 calc R U . . .
C35 C 0.4344(5) 0.8863(3) 1.02034(17) 0.0477(10) Uani 1 1 d . . . . .
H35 H 0.442019 0.902579 1.061037 0.057 Uiso 1 1 calc R U . . .
C71 C 0.3374(5) 0.9180(4) 0.9899(2) 0.0585(13) Uani 1 1 d . . . . .
H71 H 0.278128 0.956896 1.009830 0.070 Uiso 1 1 calc R U . . .
C9 C 1.2556(7) 0.6127(5) 0.9327(2) 0.0759(17) Uani 1 1 d . . . . .
H9A H 1.254635 0.620496 0.893688 0.091 Uiso 1 1 calc R U . . .
H9B H 1.275032 0.678504 0.960869 0.091 Uiso 1 1 calc R U . . .
C73 C 0.0752(7) -0.0610(5) 0.7911(2) 0.0699(15) Uani 1 1 d . . . . .
H73A H 0.162596 -0.083752 0.796486 0.084 Uiso 1 1 calc R U . . .
H73B H 0.030707 -0.059154 0.825778 0.084 Uiso 1 1 calc R U . . .
C37 C 1.0206(9) 0.6286(5) 0.7643(3) 0.106(3) Uani 1 1 d . . . . .
H37A H 0.970451 0.664942 0.742891 0.127 Uiso 1 1 calc R U . . .
H37B H 1.001823 0.558838 0.741591 0.127 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
P3 Cu1 Cl1 110.81(3) . . ?
P2 Cu1 P3 88.38(3) . . ?
P2 Cu1 Cl1 108.62(3) . . ?
P1 Cu1 P3 122.63(3) . . ?
P1 Cu1 P2 123.20(3) . . ?
P1 Cu1 Cl1 102.67(3) . . ?
C1 P3 Cu1 102.72(9) . . ?
C4 P3 Cu1 118.91(11) . . ?
C4 P3 C1 103.68(14) . . ?
C22 P3 Cu1 122.35(10) . . ?
C22 P3 C1 103.72(14) . . ?
C22 P3 C4 102.97(14) . . ?
C6 P2 Cu1 124.41(10) . . ?
C6 P2 C16 103.54(14) . . ?
C10 P2 Cu1 114.93(11) . . ?
C10 P2 C6 103.88(14) . . ?
C10 P2 C16 104.85(14) . . ?
C16 P2 Cu1 103.10(10) . . ?
C28 P1 Cu1 115.24(11) . . ?
C28 P1 C42 102.40(15) . . ?
C28 P1 C52 103.38(16) . . ?
C42 P1 Cu1 110.75(11) . . ?
C42 P1 C52 104.81(16) . . ?
C52 P1 Cu1 118.55(11) . . ?
C14 N2 C20 125.1(3) . . ?
C14 N2 C26 108.4(3) . . ?
C26 N2 C20 125.8(3) . . ?
C18 N1 C32 125.8(3) . . ?
C34 N1 C18 108.2(3) . . ?
C34 N1 C32 125.2(3) . . ?
C12 C1 P3 122.3(2) . . ?
C12 C1 C16 119.1(3) . . ?
C16 C1 P3 118.6(2) . . ?
C40 C4 P3 124.6(3) . . ?
C40 C4 C60 118.7(3) . . ?
C60 C4 P3 116.6(3) . . ?
C24 C6 P2 116.9(2) . . ?
C36 C6 P2 123.8(2) . . ?
C36 C6 C24 119.3(3) . . ?
C16 C8 H8 119.4 . . ?
C16 C8 C20 121.2(3) . . ?
C20 C8 H8 119.4 . . ?
C48 C10 P2 118.8(2) . . ?
C62 C10 P2 122.0(2) . . ?
C62 C10 C48 118.3(3) . . ?
C1 C12 H12 119.1 . . ?
C1 C12 C32 121.7(3) . . ?
C32 C12 H12 119.1 . . ?
N2 C14 C41 109.1(3) . . ?
C58 C14 N2 129.0(3) . . ?
C58 C14 C41 121.8(3) . . ?
C1 C16 P2 118.5(2) . . ?
C8 C16 P2 122.0(2) . . ?
C8 C16 C1 119.3(3) . . ?
N1 C18 C30 108.6(3) . . ?
C68 C18 N1 129.5(3) . . ?
C68 C18 C30 121.9(3) . . ?
C8 C20 N2 118.1(3) . . ?
C8 C20 C32 119.6(3) . . ?
C32 C20 N2 122.2(3) . . ?
C44 C22 P3 123.7(3) . . ?
C44 C22 C66 118.2(3) . . ?
C66 C22 P3 118.0(2) . . ?
C6 C24 H24 120.0 . . ?
C50 C24 C6 120.0(3) . . ?
C50 C24 H24 120.0 . . ?
N2 C26 C46 108.3(3) . . ?
C19 C26 N2 129.3(3) . . ?
C19 C26 C46 122.4(3) . . ?
C38 C28 P1 123.3(3) . . ?
C64 C28 P1 118.0(3) . . ?
C64 C28 C38 118.7(3) . . ?
C18 C30 C56 107.3(3) . . ?
C23 C30 C18 119.7(4) . . ?
C23 C30 C56 133.0(3) . . ?
C12 C32 N1 119.4(3) . . ?
C12 C32 C20 118.9(3) . . ?
C20 C32 N1 121.7(3) . . ?
N1 C34 C56 108.4(3) . . ?
C51 C34 N1 129.3(3) . . ?
C51 C34 C56 122.2(3) . . ?
C6 C36 H36 119.8 . . ?
C70 C36 C6 120.4(3) . . ?
C70 C36 H36 119.8 . . ?
C28 C38 H38 119.7 . . ?
C5 C38 C28 120.6(3) . . ?
C5 C38 H38 119.7 . . ?
C4 C40 H40 119.6 . . ?
C21 C40 C4 120.7(4) . . ?
C21 C40 H40 119.6 . . ?
C72 C42 P1 122.7(3) . . ?
C72 C42 C27 119.2(3) . . ?
C27 C42 P1 118.1(3) . . ?
C22 C44 H44 119.5 . . ?
C11 C44 C22 121.0(3) . . ?
C11 C44 H44 119.5 . . ?
C26 C46 C41 107.5(3) . . ?
C13 C46 C26 119.1(4) . . ?
C13 C46 C41 133.4(4) . . ?
C10 C48 H48 119.8 . . ?
C45 C48 C10 120.4(3) . . ?
C45 C48 H48 119.8 . . ?
C24 C50 H50 120.0 . . ?
C49 C50 C24 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C54 C52 P1 123.2(3) . . ?
C54 C52 C75 119.6(3) . . ?
C75 C52 P1 117.1(3) . . ?
C52 C54 H54 120.1 . . ?
C52 C54 C59 119.8(4) . . ?
C59 C54 H54 120.1 . . ?
C34 C56 C30 107.5(3) . . ?
C35 C56 C30 133.3(3) . . ?
C35 C56 C34 119.2(4) . . ?
C14 C58 H58 121.3 . . ?
C55 C58 C14 117.4(4) . . ?
C55 C58 H58 121.3 . . ?
C4 C60 H60 119.8 . . ?
C43 C60 C4 120.4(4) . . ?
C43 C60 H60 119.8 . . ?
C10 C62 H62 119.5 . . ?
C10 C62 C29 120.9(3) . . ?
C29 C62 H62 119.5 . . ?
C28 C64 H64 120.0 . . ?
C65 C64 C28 120.0(4) . . ?
C65 C64 H64 120.0 . . ?
C22 C66 H66 119.7 . . ?
C2 C66 C22 120.7(3) . . ?
C2 C66 H66 119.7 . . ?
C18 C68 H68 121.6 . . ?
C7 C68 C18 116.8(4) . . ?
C7 C68 H68 121.6 . . ?
C36 C70 H70 119.9 . . ?
C49 C70 C36 120.2(3) . . ?
C49 C70 H70 119.9 . . ?
C42 C72 H72 119.8 . . ?
C42 C72 C74 120.5(3) . . ?
C74 C72 H72 119.8 . . ?
C72 C74 H74 120.0 . . ?
C39 C74 C72 120.0(4) . . ?
C39 C74 H74 120.0 . . ?
C52 C75 H75 119.9 . . ?
C52 C75 C61 120.1(4) . . ?
C61 C75 H75 119.9 . . ?
C26 C19 H19 121.4 . . ?
C31 C19 C26 117.2(4) . . ?
C31 C19 H19 121.4 . . ?
C74 C39 H39 120.0 . . ?
C74 C39 C63 120.0(4) . . ?
C63 C39 H39 120.0 . . ?
C38 C5 H5 120.0 . . ?
C57 C5 C38 120.1(4) . . ?
C57 C5 H5 120.0 . . ?
C14 C41 C46 106.7(3) . . ?
C14 C41 C15 119.0(4) . . ?
C15 C41 C46 134.2(4) . . ?
C40 C21 H21 119.7 . . ?
C47 C21 C40 120.7(4) . . ?
C47 C21 H21 119.7 . . ?
C60 C43 H43 119.9 . . ?
C60 C43 C47 120.2(4) . . ?
C47 C43 H43 119.9 . . ?
C44 C11 H11 120.1 . . ?
C44 C11 C3 119.9(3) . . ?
C3 C11 H11 120.1 . . ?
C48 C45 H45 119.6 . . ?
C25 C45 C48 120.7(3) . . ?
C25 C45 H45 119.6 . . ?
C30 C23 H23 120.7 . . ?
C53 C23 C30 118.7(4) . . ?
C53 C23 H23 120.7 . . ?
C21 C47 C43 119.3(4) . . ?
C21 C47 H47 120.3 . . ?
C43 C47 H47 120.3 . . ?
C11 C3 H3 120.1 . . ?
C2 C3 C11 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C50 C49 H49 120.0 . . ?
C70 C49 C50 120.0(3) . . ?
C70 C49 H49 120.0 . . ?
C45 C25 H25 120.3 . . ?
C45 C25 C29 119.5(4) . . ?
C29 C25 H25 120.3 . . ?
C34 C51 H51 121.5 . . ?
C34 C51 C17 117.0(4) . . ?
C17 C51 H51 121.5 . . ?
C46 C13 H13 120.6 . . ?
C69 C13 C46 118.8(4) . . ?
C69 C13 H13 120.6 . . ?
C23 C53 H53 119.8 . . ?
C23 C53 C7 120.5(4) . . ?
C7 C53 H53 119.8 . . ?
C42 C27 H27 119.9 . . ?
C63 C27 C42 120.3(4) . . ?
C63 C27 H27 119.9 . . ?
C58 C55 H55 119.3 . . ?
C58 C55 C33 121.5(4) . . ?
C33 C55 H55 119.3 . . ?
C68 C7 C53 122.5(4) . . ?
C68 C7 H7 118.7 . . ?
C53 C7 H7 118.7 . . ?
C5 C57 H57 120.4 . . ?
C5 C57 C65 119.3(4) . . ?
C65 C57 H57 120.4 . . ?
C62 C29 H29 119.9 . . ?
C25 C29 C62 120.1(4) . . ?
C25 C29 H29 119.9 . . ?
C54 C59 H59 119.7 . . ?
C67 C59 C54 120.6(4) . . ?
C67 C59 H59 119.7 . . ?
C41 C15 H15 120.2 . . ?
C33 C15 C41 119.6(4) . . ?
C33 C15 H15 120.2 . . ?
C75 C61 H61 120.2 . . ?
C67 C61 C75 119.6(5) . . ?
C67 C61 H61 120.2 . . ?
C19 C31 H31 119.2 . . ?
C19 C31 C69 121.6(4) . . ?
C69 C31 H31 119.2 . . ?
C39 C63 C27 120.1(4) . . ?
C39 C63 H63 119.9 . . ?
C27 C63 H63 119.9 . . ?
C66 C2 H2 119.9 . . ?
C3 C2 C66 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C64 C65 C57 121.3(4) . . ?
C64 C65 H65 119.4 . . ?
C57 C65 H65 119.4 . . ?
C55 C33 H33 119.6 . . ?
C15 C33 C55 120.7(4) . . ?
C15 C33 H33 119.6 . . ?
C59 C67 C61 120.2(4) . . ?
C59 C67 H67 119.9 . . ?
C61 C67 H67 119.9 . . ?
C51 C17 H17 119.1 . . ?
C51 C17 C71 121.8(4) . . ?
C71 C17 H17 119.1 . . ?
C13 C69 C31 120.8(4) . . ?
C13 C69 H69 119.6 . . ?
C31 C69 H69 119.6 . . ?
C56 C35 H35 120.5 . . ?
C71 C35 C56 119.1(4) . . ?
C71 C35 H35 120.5 . . ?
C17 C71 H71 119.6 . . ?
C35 C71 C17 120.7(4) . . ?
C35 C71 H71 119.6 . . ?
Cl5 C9 Cl4 109.7(4) . . ?
Cl5 C9 H9A 109.7 . . ?
Cl5 C9 H9B 109.7 . . ?
Cl4 C9 H9A 109.7 . . ?
Cl4 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
Cl6 C73 H73A 109.1 . . ?
Cl6 C73 H73B 109.1 . . ?
Cl7 C73 Cl6 112.5(3) . . ?
Cl7 C73 H73A 109.1 . . ?
Cl7 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
Cl3 C37 H37A 109.3 . . ?
Cl3 C37 H37B 109.3 . . ?
Cl2 C37 Cl3 111.7(4) . . ?
Cl2 C37 H37A 109.3 . . ?
Cl2 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
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 P3 2.2848(8) . ?
Cu1 P2 2.2697(8) . ?
Cu1 P1 2.2580(9) . ?
Cu1 Cl1 2.3055(9) . ?
P3 C1 1.837(3) . ?
P3 C4 1.824(3) . ?
P3 C22 1.822(3) . ?
P2 C6 1.829(3) . ?
P2 C10 1.819(3) . ?
P2 C16 1.851(3) . ?
P1 C28 1.828(3) . ?
P1 C42 1.830(3) . ?
P1 C52 1.835(4) . ?
Cl6 C73 1.755(6) . ?
Cl5 C9 1.758(8) . ?
Cl4 C9 1.780(7) . ?
Cl3 C37 1.743(9) . ?
Cl7 C73 1.699(6) . ?
Cl2 C37 1.666(9) . ?
N2 C14 1.397(4) . ?
N2 C20 1.418(4) . ?
N2 C26 1.399(4) . ?
N1 C18 1.405(4) . ?
N1 C32 1.423(4) . ?
N1 C34 1.402(4) . ?
C1 C12 1.388(4) . ?
C1 C16 1.413(4) . ?
C4 C40 1.386(5) . ?
C4 C60 1.400(5) . ?
C6 C24 1.398(4) . ?
C6 C36 1.394(5) . ?
C8 H8 0.9500 . ?
C8 C16 1.387(4) . ?
C8 C20 1.400(4) . ?
C10 C48 1.397(4) . ?
C10 C62 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C32 1.397(4) . ?
C14 C58 1.392(5) . ?
C14 C41 1.405(5) . ?
C18 C30 1.406(5) . ?
C18 C68 1.395(5) . ?
C20 C32 1.400(4) . ?
C22 C44 1.391(4) . ?
C22 C66 1.396(5) . ?
C24 H24 0.9500 . ?
C24 C50 1.394(5) . ?
C26 C46 1.410(5) . ?
C26 C19 1.387(5) . ?
C28 C38 1.394(5) . ?
C28 C64 1.391(5) . ?
C30 C56 1.433(5) . ?
C30 C23 1.403(5) . ?
C34 C56 1.409(5) . ?
C34 C51 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C70 1.387(5) . ?
C38 H38 0.9500 . ?
C38 C5 1.393(5) . ?
C40 H40 0.9500 . ?
C40 C21 1.382(5) . ?
C42 C72 1.378(5) . ?
C42 C27 1.391(5) . ?
C44 H44 0.9500 . ?
C44 C11 1.386(5) . ?
C46 C41 1.438(6) . ?
C46 C13 1.405(6) . ?
C48 H48 0.9500 . ?
C48 C45 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(6) . ?
C52 C54 1.387(5) . ?
C52 C75 1.389(6) . ?
C54 H54 0.9500 . ?
C54 C59 1.391(6) . ?
C56 C35 1.398(5) . ?
C58 H58 0.9500 . ?
C58 C55 1.389(5) . ?
C60 H60 0.9500 . ?
C60 C43 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C29 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(5) . ?
C66 H66 0.9500 . ?
C66 C2 1.389(6) . ?
C68 H68 0.9500 . ?
C68 C7 1.384(6) . ?
C70 H70 0.9500 . ?
C70 C49 1.383(6) . ?
C72 H72 0.9500 . ?
C72 C74 1.397(5) . ?
C74 H74 0.9500 . ?
C74 C39 1.374(6) . ?
C75 H75 0.9500 . ?
C75 C61 1.396(6) . ?
C19 H19 0.9500 . ?
C19 C31 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C63 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C57 1.376(6) . ?
C41 C15 1.409(6) . ?
C21 H21 0.9500 . ?
C21 C47 1.376(7) . ?
C43 H43 0.9500 . ?
C43 C47 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C3 1.387(6) . ?
C45 H45 0.9500 . ?
C45 C25 1.376(6) . ?
C23 H23 0.9500 . ?
C23 C53 1.382(7) . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.375(6) . ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C25 C29 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C17 1.389(6) . ?
C13 H13 0.9500 . ?
C13 C69 1.376(8) . ?
C53 H53 0.9500 . ?
C53 C7 1.392(7) . ?
C27 H27 0.9500 . ?
C27 C63 1.386(6) . ?
C55 H55 0.9500 . ?
C55 C33 1.405(7) . ?
C7 H7 0.9500 . ?
C57 H57 0.9500 . ?
C57 C65 1.384(7) . ?
C29 H29 0.9500 . ?
C59 H59 0.9500 . ?
C59 C67 1.369(8) . ?
C15 H15 0.9500 . ?
C15 C33 1.359(7) . ?
C61 H61 0.9500 . ?
C61 C67 1.387(8) . ?
C31 H31 0.9500 . ?
C31 C69 1.409(8) . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C65 H65 0.9500 . ?
C33 H33 0.9500 . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C71 1.394(7) . ?
C69 H69 0.9500 . ?
C35 H35 0.9500 . ?
C35 C71 1.376(7) . ?
C71 H71 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P3 C1 C12 -158.3(2) . . . . ?
Cu1 P3 C1 C16 22.2(3) . . . . ?
Cu1 P3 C4 C40 -133.2(3) . . . . ?
Cu1 P3 C4 C60 47.8(3) . . . . ?
Cu1 P3 C22 C44 -152.0(3) . . . . ?
Cu1 P3 C22 C66 25.4(3) . . . . ?
Cu1 P2 C6 C24 -17.8(3) . . . . ?
Cu1 P2 C6 C36 162.0(2) . . . . ?
Cu1 P2 C10 C48 -89.6(3) . . . . ?
Cu1 P2 C10 C62 79.6(3) . . . . ?
Cu1 P2 C16 C1 -18.0(3) . . . . ?
Cu1 P2 C16 C8 156.8(2) . . . . ?
Cu1 P1 C28 C38 -148.4(3) . . . . ?
Cu1 P1 C28 C64 32.6(3) . . . . ?
Cu1 P1 C42 C72 -147.5(3) . . . . ?
Cu1 P1 C42 C27 31.0(3) . . . . ?
Cu1 P1 C52 C54 -122.7(3) . . . . ?
Cu1 P1 C52 C75 53.3(3) . . . . ?
P3 C1 C12 C32 -180.0(2) . . . . ?
P3 C1 C16 P2 -3.0(3) . . . . ?
P3 C1 C16 C8 -177.9(2) . . . . ?
P3 C4 C40 C21 -178.6(3) . . . . ?
P3 C4 C60 C43 178.5(3) . . . . ?
P3 C22 C44 C11 179.3(3) . . . . ?
P3 C22 C66 C2 -179.1(4) . . . . ?
P2 C6 C24 C50 -178.5(3) . . . . ?
P2 C6 C36 C70 179.6(3) . . . . ?
P2 C10 C48 C45 171.8(3) . . . . ?
P2 C10 C62 C29 -169.9(3) . . . . ?
P1 C28 C38 C5 -178.6(3) . . . . ?
P1 C28 C64 C65 178.6(4) . . . . ?
P1 C42 C72 C74 178.4(3) . . . . ?
P1 C42 C27 C63 -178.5(4) . . . . ?
P1 C52 C54 C59 175.6(3) . . . . ?
P1 C52 C75 C61 -176.4(3) . . . . ?
N2 C14 C58 C55 177.1(3) . . . . ?
N2 C14 C41 C46 0.1(4) . . . . ?
N2 C14 C41 C15 -177.3(3) . . . . ?
N2 C20 C32 N1 6.0(5) . . . . ?
N2 C20 C32 C12 -174.8(3) . . . . ?
N2 C26 C46 C41 1.8(4) . . . . ?
N2 C26 C46 C13 -176.3(3) . . . . ?
N2 C26 C19 C31 176.9(4) . . . . ?
N1 C18 C30 C56 1.3(4) . . . . ?
N1 C18 C30 C23 -179.1(3) . . . . ?
N1 C18 C68 C7 179.5(4) . . . . ?
N1 C34 C56 C30 0.1(4) . . . . ?
N1 C34 C56 C35 -176.7(4) . . . . ?
N1 C34 C51 C17 177.0(4) . . . . ?
C1 P3 C4 C40 -20.0(3) . . . . ?
C1 P3 C4 C60 161.0(3) . . . . ?
C1 P3 C22 C44 93.0(3) . . . . ?
C1 P3 C22 C66 -89.7(3) . . . . ?
C1 C12 C32 N1 176.6(3) . . . . ?
C1 C12 C32 C20 -2.5(5) . . . . ?
C4 P3 C1 C12 77.3(3) . . . . ?
C4 P3 C1 C16 -102.2(3) . . . . ?
C4 P3 C22 C44 -14.8(3) . . . . ?
C4 P3 C22 C66 162.5(3) . . . . ?
C4 C40 C21 C47 -0.3(6) . . . . ?
C4 C60 C43 C47 0.6(6) . . . . ?
C6 P2 C10 C48 49.5(3) . . . . ?
C6 P2 C10 C62 -141.2(3) . . . . ?
C6 P2 C16 C1 -148.8(2) . . . . ?
C6 P2 C16 C8 26.0(3) . . . . ?
C6 C24 C50 C49 -1.5(5) . . . . ?
C6 C36 C70 C49 -0.8(6) . . . . ?
C8 C20 C32 N1 -175.7(3) . . . . ?
C8 C20 C32 C12 3.5(5) . . . . ?
C10 P2 C6 C24 -151.8(2) . . . . ?
C10 P2 C6 C36 27.9(3) . . . . ?
C10 P2 C16 C1 102.6(3) . . . . ?
C10 P2 C16 C8 -82.6(3) . . . . ?
C10 C48 C45 C25 -2.2(6) . . . . ?
C10 C62 C29 C25 -1.0(7) . . . . ?
C12 C1 C16 P2 177.5(2) . . . . ?
C12 C1 C16 C8 2.6(4) . . . . ?
C14 N2 C20 C8 -119.5(3) . . . . ?
C14 N2 C20 C32 58.8(4) . . . . ?
C14 N2 C26 C46 -1.8(4) . . . . ?
C14 N2 C26 C19 -179.8(3) . . . . ?
C14 C58 C55 C33 -0.4(6) . . . . ?
C14 C41 C15 C33 -0.5(6) . . . . ?
C16 P2 C6 C24 98.8(3) . . . . ?
C16 P2 C6 C36 -81.4(3) . . . . ?
C16 P2 C10 C48 157.9(3) . . . . ?
C16 P2 C10 C62 -32.9(3) . . . . ?
C16 C1 C12 C32 -0.5(5) . . . . ?
C16 C8 C20 N2 176.9(3) . . . . ?
C16 C8 C20 C32 -1.5(5) . . . . ?
C18 N1 C32 C12 47.9(4) . . . . ?
C18 N1 C32 C20 -133.0(3) . . . . ?
C18 N1 C34 C56 0.7(4) . . . . ?
C18 N1 C34 C51 -175.9(4) . . . . ?
C18 C30 C56 C34 -0.9(4) . . . . ?
C18 C30 C56 C35 175.2(5) . . . . ?
C18 C30 C23 C53 -0.5(6) . . . . ?
C18 C68 C7 C53 -1.0(7) . . . . ?
C20 N2 C14 C58 -4.6(5) . . . . ?
C20 N2 C14 C41 172.2(3) . . . . ?
C20 N2 C26 C46 -172.9(3) . . . . ?
C20 N2 C26 C19 9.1(6) . . . . ?
C20 C8 C16 P2 -176.4(2) . . . . ?
C20 C8 C16 C1 -1.6(5) . . . . ?
C22 P3 C1 C12 -30.0(3) . . . . ?
C22 P3 C1 C16 150.5(2) . . . . ?
C22 P3 C4 C40 87.9(3) . . . . ?
C22 P3 C4 C60 -91.2(3) . . . . ?
C22 C44 C11 C3 -0.7(6) . . . . ?
C22 C66 C2 C3 0.1(7) . . . . ?
C24 C6 C36 C70 -0.7(5) . . . . ?
C24 C50 C49 C70 0.0(6) . . . . ?
C26 N2 C14 C58 -175.8(3) . . . . ?
C26 N2 C14 C41 1.0(4) . . . . ?
C26 N2 C20 C8 50.1(4) . . . . ?
C26 N2 C20 C32 -131.5(3) . . . . ?
C26 C46 C41 C14 -1.2(4) . . . . ?
C26 C46 C41 C15 175.7(4) . . . . ?
C26 C46 C13 C69 -1.4(6) . . . . ?
C26 C19 C31 C69 -0.6(6) . . . . ?
C28 P1 C42 C72 -24.1(3) . . . . ?
C28 P1 C42 C27 154.4(3) . . . . ?
C28 P1 C52 C54 108.4(3) . . . . ?
C28 P1 C52 C75 -75.6(3) . . . . ?
C28 C38 C5 C57 -0.1(6) . . . . ?
C28 C64 C65 C57 0.2(8) . . . . ?
C30 C18 C68 C7 0.9(6) . . . . ?
C30 C56 C35 C71 -176.7(5) . . . . ?
C30 C23 C53 C7 0.4(7) . . . . ?
C32 N1 C18 C30 -171.5(3) . . . . ?
C32 N1 C18 C68 9.8(6) . . . . ?
C32 N1 C34 C56 171.0(3) . . . . ?
C32 N1 C34 C51 -5.7(6) . . . . ?
C34 N1 C18 C30 -1.3(4) . . . . ?
C34 N1 C18 C68 179.9(4) . . . . ?
C34 N1 C32 C12 -120.7(4) . . . . ?
C34 N1 C32 C20 58.4(4) . . . . ?
C34 C56 C35 C71 -0.9(7) . . . . ?
C34 C51 C17 C71 -1.2(8) . . . . ?
C36 C6 C24 C50 1.8(5) . . . . ?
C36 C70 C49 C50 1.1(6) . . . . ?
C38 C28 C64 C65 -0.5(6) . . . . ?
C38 C5 C57 C65 -0.2(7) . . . . ?
C40 C4 C60 C43 -0.5(5) . . . . ?
C40 C21 C47 C43 0.4(7) . . . . ?
C42 P1 C28 C38 91.3(3) . . . . ?
C42 P1 C28 C64 -87.7(3) . . . . ?
C42 P1 C52 C54 1.4(3) . . . . ?
C42 P1 C52 C75 177.5(3) . . . . ?
C42 C72 C74 C39 -0.3(6) . . . . ?
C42 C27 C63 C39 0.5(7) . . . . ?
C44 C22 C66 C2 -1.7(6) . . . . ?
C44 C11 C3 C2 -0.9(7) . . . . ?
C46 C26 C19 C31 -0.9(6) . . . . ?
C46 C41 C15 C33 -177.1(4) . . . . ?
C46 C13 C69 C31 -0.1(7) . . . . ?
C48 C10 C62 C29 -0.6(6) . . . . ?
C48 C45 C25 C29 0.6(7) . . . . ?
C52 P1 C28 C38 -17.5(3) . . . . ?
C52 P1 C28 C64 163.5(3) . . . . ?
C52 P1 C42 C72 83.6(3) . . . . ?
C52 P1 C42 C27 -97.9(3) . . . . ?
C52 C54 C59 C67 0.4(7) . . . . ?
C52 C75 C61 C67 0.7(7) . . . . ?
C54 C52 C75 C61 -0.2(6) . . . . ?
C54 C59 C67 C61 0.0(8) . . . . ?
C56 C30 C23 C53 179.0(4) . . . . ?
C56 C34 C51 C17 0.8(7) . . . . ?
C56 C35 C71 C17 0.5(8) . . . . ?
C58 C14 C41 C46 177.2(3) . . . . ?
C58 C14 C41 C15 -0.3(5) . . . . ?
C58 C55 C33 C15 -0.3(6) . . . . ?
C60 C4 C40 C21 0.4(5) . . . . ?
C60 C43 C47 C21 -0.5(6) . . . . ?
C62 C10 C48 C45 2.2(6) . . . . ?
C64 C28 C38 C5 0.4(5) . . . . ?
C66 C22 C44 C11 2.0(5) . . . . ?
C68 C18 C30 C56 -179.8(3) . . . . ?
C68 C18 C30 C23 -0.2(5) . . . . ?
C72 C42 C27 C63 0.0(6) . . . . ?
C72 C74 C39 C63 0.8(6) . . . . ?
C74 C39 C63 C27 -0.8(7) . . . . ?
C75 C52 C54 C59 -0.3(6) . . . . ?
C75 C61 C67 C59 -0.6(8) . . . . ?
C19 C26 C46 C41 -179.9(3) . . . . ?
C19 C26 C46 C13 1.9(5) . . . . ?
C19 C31 C69 C13 1.1(7) . . . . ?
C5 C57 C65 C64 0.1(8) . . . . ?
C41 C14 C58 C55 0.7(5) . . . . ?
C41 C46 C13 C69 -178.9(4) . . . . ?
C41 C15 C33 C55 0.7(6) . . . . ?
C11 C3 C2 C66 1.2(7) . . . . ?
C45 C25 C29 C62 1.0(7) . . . . ?
C23 C30 C56 C34 179.6(4) . . . . ?
C23 C30 C56 C35 -4.3(8) . . . . ?
C23 C53 C7 C68 0.3(8) . . . . ?
C51 C34 C56 C30 177.0(4) . . . . ?
C51 C34 C56 C35 0.2(6) . . . . ?
C51 C17 C71 C35 0.6(9) . . . . ?
C13 C46 C41 C14 176.6(4) . . . . ?
C13 C46 C41 C15 -6.5(7) . . . . ?
C27 C42 C72 C74 -0.1(5) . . . . ?
