#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:34:09 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717321.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_7717321
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         'C86 H63 Br Cu N4 P3'
_chemical_formula_sum            'C86 H63 Br Cu N4 P3'
_chemical_formula_weight         1388.76
_chemical_name_systematic        0.11
_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
_audit_creation_date             2023-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-02 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.8150(10)
_cell_angle_beta                 100.9750(10)
_cell_angle_gamma                97.9910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.35530(10)
_cell_length_b                   16.0837(3)
_cell_length_c                   24.9522(2)
_cell_measurement_reflns_used    30073
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.8990
_cell_measurement_theta_min      2.8040
_cell_volume                     3983.40(9)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -45.00   0.50    0.40    --  -47.70 -51.00  46.00  148
  2  ω    -43.00  25.00   0.50    0.40    --  -47.70  51.00-167.00  136
  3  ω    -13.00  58.00   0.50    0.40    --   47.70 -51.00  46.00  142
  4  ω     58.00  88.00   0.50    0.40    --   47.70  51.00-167.00   60
  5  ω   -156.00-104.00   0.50    1.61    --  -86.25 -51.00  46.00  104
  6  ω    -54.00 -17.00   0.50    1.61    --  -86.25  51.00-167.00   74
  7  ω     93.00 178.00   0.50    1.61    --  106.49  51.00-167.00  170
  8  ω   -118.00 -73.00   0.50    0.40    --  -47.70-125.00   0.00   90
  9  ω    -25.00  28.00   0.50    0.40    --  -47.70  19.00 -60.00  106
 10  ω   -116.00 -73.00   0.50    0.40    --  -47.70-125.00-180.00   86
 11  ω     60.00  95.00   0.50    0.40    --   47.70-125.00  90.00   70
 12  ω    -49.00 -15.00   0.50    1.61    --  -86.25  45.00  30.00   68
 13  ω    -69.00 -15.00   0.50    1.61    --  -86.25  61.00-120.00  108
 14  ω   -133.00-107.00   0.50    1.61    --  -86.25 -94.00-180.00   52
 15  ω    -70.00 -26.00   0.50    1.61    --  -86.25  61.00   0.00   88
 16  ω    -48.00 -16.00   0.50    1.61    --  -86.25  45.00 -90.00   64
 17  ω   -133.00 -72.00   0.50    1.61    --  -86.25 -15.00  60.00  122
 18  ω     35.00 106.00   0.50    1.61    --  106.49 -77.00 -90.00  142
 19  ω     35.00  70.00   0.50    1.61    --  106.49 -61.00  60.00   70
 20  ω     38.00  68.00   0.50    1.61    --  106.49 -61.00   0.00   60
 21  ω    122.00 174.00   0.50    1.61    --  106.49  30.00 -30.00  104
 22  ω     48.00 109.00   0.50    1.61    --  106.49-125.00  30.00  122
 23  ω     79.00 111.00   0.50    1.61    --  106.49-125.00  60.00   64
 24  ω     68.00 110.00   0.50    1.61    --  106.49-125.00 150.00   84
 25  ω     34.00  68.00   0.50    1.61    --  106.49 -61.00  30.00   68
 26  ω    147.00 175.00   0.50    1.61    --  106.49 125.00-180.00   56
 27  ω     96.00 135.00   0.50    1.61    --  106.49 125.00-180.00   78
 28  ω     40.00  66.00   0.50    1.61    --  106.49 -77.00 150.00   52
 29  ω     78.00 104.00   0.50    1.61    --  106.49 -77.00 150.00   52
 30  ω     93.00 177.00   0.50    1.61    --  106.49  15.00 -60.00  168
 31  ω     98.00 138.00   0.50    1.61    --  106.49  15.00 150.00   80
 32  ω    145.00 172.00   0.50    1.61    --  106.49  15.00 150.00   54
 33  ω     38.00  99.00   0.50    1.61    --  106.49 -94.00 -60.00  122
 34  ω     70.00 111.00   0.50    1.61    --  106.49-125.00 -90.00   82
 35  ω     95.00 139.00   0.50    1.61    --  106.49 125.00  30.00   88
 36  ω     98.00 124.00   0.50    1.61    --  106.49  30.00   0.00   52
 37  ω    147.00 172.00   0.50    1.61    --  106.49  30.00   0.00   50
 38  ω     38.00  63.00   0.50    1.61    --  106.49-125.00 -90.00   50
 39  ω     74.00 108.00   0.50    1.61    --  106.49-110.00 -25.88   68
 40  ω     40.00  65.00   0.50    1.61    --  106.49-110.00 -25.88   50
 41  ω     73.00 107.00   0.50    1.61    --  106.49-103.00 130.76   68
 42  ω     53.00 104.00   0.50    1.61    --  106.49-105.00 103.12  102
 43  ω     39.00 104.00   0.50    1.61    --  106.49 -94.00-120.00  130
 44  ω     34.00  92.00   0.50    1.61    --  106.49 -77.00   0.00  116
 45  ω     41.00  66.00   0.50    1.61    --  106.49 -61.00  90.00   50
 46  ω     40.00 104.00   0.50    1.61    --  106.49 -94.00 150.00  128
 47  ω     82.00 107.00   0.50    1.61    --  106.49-105.00-120.59   50
 48  ω     43.00  69.00   0.50    1.61    --  106.49 -61.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1183257000
_diffrn_orient_matrix_UB_12      0.0384971000
_diffrn_orient_matrix_UB_13      0.0159721000
_diffrn_orient_matrix_UB_21      -0.0955115000
_diffrn_orient_matrix_UB_22      -0.0829590000
_diffrn_orient_matrix_UB_23      -0.0286088000
_diffrn_orient_matrix_UB_31      0.0228358000
_diffrn_orient_matrix_UB_32      -0.0354948000
_diffrn_orient_matrix_UB_33      0.0547293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57274
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.681
_diffrn_reflns_theta_min         2.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25038
_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            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         16170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0805P)²+0.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13530
_reflns_number_total             16170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02469a2.cif
_cod_data_source_block           1217-cz-s2
_cod_depositor_comments
'Adding full bibliography for 7717316--7717322.cif.'
_cod_database_code               7717321
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Si Br P'
_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   0.820
_shelx_estimated_absorpt_t_min   0.792
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C26(H26), C30(H30), C31(H31), C33(H33), C36(H36), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C75(H75), C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86)
2.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C78(H78A,H78B,H78C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.898
_oxdiff_exptl_absorpt_empirical_full_min 0.429
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 0.33292(3) 0.70986(2) 0.34146(2) 0.04396(9) Uani 1 1 d . . . . .
Br1 Br 0.09704(2) 0.70820(2) 0.33778(2) 0.07097(10) Uani 1 1 d . . . . .
P1 P 0.44318(5) 0.84287(3) 0.34277(2) 0.04047(11) Uani 1 1 d . . . . .
P2 P 0.36972(5) 0.66977(3) 0.25371(2) 0.04377(12) Uani 1 1 d . . . . .
P3 P 0.40280(5) 0.62705(3) 0.40373(2) 0.04337(12) Uani 1 1 d . . . . .
N3 N 0.39156(19) 1.00774(12) 0.17355(7) 0.0524(4) Uani 1 1 d . . . . .
N4 N 0.3922(2) 0.85517(13) 0.09807(7) 0.0561(4) Uani 1 1 d . . . . .
N2 N 0.2595(2) 0.26518(13) 0.29138(9) 0.0666(5) Uani 1 1 d . . . . .
N1 N 0.1234(2) 0.64426(15) 0.59155(8) 0.0642(5) Uani 1 1 d . . . . .
C1 C 0.3962(2) 0.85422(14) 0.15520(8) 0.0481(4) Uani 1 1 d . . . . .
C2 C 0.3992(2) 0.94156(14) 0.37428(8) 0.0472(4) Uani 1 1 d . . . . .
C3 C 0.2239(2) 0.70485(14) 0.52930(9) 0.0489(4) Uani 1 1 d . . . . .
C4 C 0.3920(2) 0.77758(14) 0.17469(8) 0.0494(4) Uani 1 1 d . . . . .
H4 H 0.383485 0.727524 0.149801 0.059 Uiso 1 1 calc R . . . .
C5 C 0.2259(2) 0.40287(14) 0.30481(9) 0.0516(5) Uani 1 1 d . . . . .
C6 C 0.3120(2) 0.34588(15) 0.32195(10) 0.0572(5) Uani 1 1 d . . . . .
C7 C 0.4039(2) 0.92932(13) 0.19214(8) 0.0465(4) Uani 1 1 d . . . . .
C8 C 0.3705(2) 0.51504(14) 0.37190(8) 0.0485(4) Uani 1 1 d . . . . .
C9 C 0.4215(2) 0.92644(13) 0.24879(8) 0.0456(4) Uani 1 1 d . . . . .
H9 H 0.433283 0.976812 0.273733 0.055 Uiso 1 1 calc R . . . .
C10 C 0.40010(19) 0.77341(13) 0.23040(8) 0.0434(4) Uani 1 1 d . . . . .
C11 C 0.42166(19) 0.84917(12) 0.26863(7) 0.0418(4) Uani 1 1 d . . . . .
C12 C 0.6245(2) 0.85963(13) 0.36742(8) 0.0462(4) Uani 1 1 d . . . . .
C13 C 0.5810(2) 0.64557(13) 0.43537(9) 0.0486(4) Uani 1 1 d . . . . .
C14 C 0.2874(2) 0.70346(13) 0.48473(9) 0.0483(4) Uani 1 1 d . . . . .
H14 H 0.307788 0.753012 0.470482 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1895(2) 0.62855(15) 0.54920(9) 0.0525(5) Uani 1 1 d . . . . .
C16 C 0.2565(2) 0.48794(14) 0.33047(9) 0.0488(4) Uani 1 1 d . . . . .
H16 H 0.200858 0.526172 0.319866 0.059 Uiso 1 1 calc R . . . .
C17 C 0.6300(2) 0.66177(15) 0.49204(10) 0.0584(5) Uani 1 1 d . . . . .
H17 H 0.571608 0.662261 0.516113 0.070 Uiso 1 1 calc R . . . .
C18 C 0.2196(3) 0.55250(16) 0.52617(10) 0.0599(6) Uani 1 1 d . . . . .
H18 H 0.196523 0.502407 0.539427 0.072 Uiso 1 1 calc R . . . .
C19 C 0.2850(2) 0.55306(15) 0.48292(9) 0.0541(5) Uani 1 1 d . . . . .
H19 H 0.306698 0.502425 0.467201 0.065 Uiso 1 1 calc R . . . .
C20 C 0.6722(2) 0.86610(17) 0.42405(10) 0.0592(5) Uani 1 1 d . . . . .
H20 H 0.612936 0.866817 0.447751 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4935(2) 0.89756(16) 0.07674(9) 0.0561(5) Uani 1 1 d . . . . .
C22 C 0.31991(19) 0.62787(13) 0.46186(8) 0.0454(4) Uani 1 1 d . . . . .
C23 C 0.2785(2) 1.02330(17) 0.13733(9) 0.0577(5) Uani 1 1 d . . . . .
C24 C 0.5177(2) 0.62237(15) 0.24789(9) 0.0533(5) Uani 1 1 d . . . . .
C25 C 0.2418(2) 0.60887(15) 0.19531(9) 0.0565(5) Uani 1 1 d . . . . .
C26 C 0.4547(2) 0.45718(15) 0.38737(10) 0.0566(5) Uani 1 1 d . . . . .
H26 H 0.531413 0.476339 0.414900 0.068 Uiso 1 1 calc R . . . .
C27 C 0.1736(2) 0.76990(16) 0.56174(10) 0.0584(5) Uani 1 1 d . . . . .
C28 C 0.1187(3) 0.35460(16) 0.26224(9) 0.0590(5) Uani 1 1 d . . . . .
C29 C 0.4746(3) 1.08515(16) 0.19569(11) 0.0614(6) Uani 1 1 d . . . . .
C30 C 0.4266(3) 0.37269(17) 0.36286(11) 0.0631(6) Uani 1 1 d . . . . .
H30 H 0.483063 0.334899 0.373505 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7151(2) 0.86027(16) 0.33355(10) 0.0599(5) Uani 1 1 d . . . . .
H31 H 0.685570 0.858446 0.295735 0.072 Uiso 1 1 calc R . . . .
C32 C 0.1421(3) 0.27060(17) 0.25570(10) 0.0651(6) Uani 1 1 d . . . . .
C33 C 0.6701(2) 0.64573(16) 0.40017(11) 0.0584(5) Uani 1 1 d . . . . .
H33 H 0.637877 0.636136 0.362051 0.070 Uiso 1 1 calc R . . . .
C34 C 0.4646(3) 0.87226(18) 0.01884(10) 0.0650(6) Uani 1 1 d . . . . .
C35 C 0.1124(2) 0.72949(18) 0.59896(10) 0.0629(6) Uani 1 1 d . . . . .
C36 C 0.6092(3) 0.95239(18) 0.10442(11) 0.0657(6) Uani 1 1 d . . . . .
H36 H 0.628122 0.968104 0.142724 0.079 Uiso 1 1 calc R . . . .
C37 C 0.2936(3) 1.1104(2) 0.13550(11) 0.0721(7) Uani 1 1 d . . . . .
C38 C 0.4176(3) 1.15011(18) 0.17200(13) 0.0751(7) Uani 1 1 d . . . . .
C39 C 0.4893(3) 1.01774(15) 0.38897(10) 0.0610(5) Uani 1 1 d . . . . .
H39 H 0.574413 1.020118 0.381702 0.073 Uiso 1 1 calc R . . . .
C40 C 0.1652(3) 0.9669(2) 0.10873(11) 0.0703(7) Uani 1 1 d . . . . .
H40 H 0.155642 0.909092 0.110609 0.084 Uiso 1 1 calc R . . . .
C41 C 0.6344(3) 0.66754(18) 0.24123(12) 0.0686(6) Uani 1 1 d . . . . .
H41 H 0.636064 0.722690 0.233681 0.082 Uiso 1 1 calc R . . . .
C42 C 0.3009(3) 0.80188(17) 0.05444(9) 0.0636(6) Uani 1 1 d . . . . .
C43 C 0.8065(2) 0.66003(18) 0.42127(13) 0.0696(7) Uani 1 1 d . . . . .
H43 H 0.865610 0.659024 0.397495 0.084 Uiso 1 1 calc R . . . .
C44 C 0.8073(3) 0.87150(18) 0.44553(11) 0.0684(6) Uani 1 1 d . . . . .
H44 H 0.838310 0.877066 0.483570 0.082 Uiso 1 1 calc R . . . .
C45 C 0.3408(3) 0.81361(19) 0.00461(9) 0.0694(7) Uani 1 1 d . . . . .
C46 C 0.0049(3) 0.3751(2) 0.23043(11) 0.0733(7) Uani 1 1 d . . . . .
H46 H -0.011375 0.430850 0.233932 0.088 Uiso 1 1 calc R . . . .
C47 C 0.5537(4) 0.9037(2) -0.01173(12) 0.0807(8) Uani 1 1 d . . . . .
H47 H 0.536053 0.887926 -0.050004 0.097 Uiso 1 1 calc R . . . .
C48 C 0.7674(3) 0.67734(18) 0.51281(12) 0.0736(7) Uani 1 1 d . . . . .
H48 H 0.800601 0.688920 0.550883 0.088 Uiso 1 1 calc R . . . .
C49 C 0.8539(3) 0.67575(18) 0.47774(14) 0.0753(8) Uani 1 1 d . . . . .
H49 H 0.945408 0.685356 0.492112 0.090 Uiso 1 1 calc R . . . .
C50 C 0.8504(3) 0.8636(2) 0.35521(13) 0.0748(7) Uani 1 1 d . . . . .
H50 H 0.910343 0.862429 0.331788 0.090 Uiso 1 1 calc R . . . .
C51 C 0.3271(3) 1.08786(19) 0.42477(12) 0.0782(8) Uani 1 1 d . . . . .
H51 H 0.302176 1.136698 0.441419 0.094 Uiso 1 1 calc R . . . .
C52 C 0.2736(3) 0.93964(17) 0.38552(13) 0.0717(7) Uani 1 1 d . . . . .
H52 H 0.212881 0.888950 0.376364 0.086 Uiso 1 1 calc R . . . .
C53 C 0.1121(3) 0.6208(2) 0.19313(12) 0.0777(7) Uani 1 1 d . . . . .
H53 H 0.091579 0.656889 0.221558 0.093 Uiso 1 1 calc R . . . .
C54 C 0.1717(3) 0.85605(19) 0.56061(14) 0.0775(7) Uani 1 1 d . . . . .
H54 H 0.210486 0.883692 0.535735 0.093 Uiso 1 1 calc R . . . .
C55 C 0.8951(2) 0.86868(18) 0.41108(13) 0.0711(7) Uani 1 1 d . . . . .
H55 H 0.985180 0.870204 0.425562 0.085 Uiso 1 1 calc R . . . .
C56 C 0.6958(3) 0.9829(2) 0.07275(14) 0.0813(8) Uani 1 1 d . . . . .
H56 H 0.773786 1.020412 0.090182 0.098 Uiso 1 1 calc R . . . .
C57 C 0.0484(3) 0.7741(2) 0.63537(12) 0.0850(9) Uani 1 1 d . . . . .
H57 H 0.006740 0.747159 0.659778 0.102 Uiso 1 1 calc R . . . .
C58 C 0.5955(3) 1.10220(19) 0.23359(14) 0.0778(7) Uani 1 1 d . . . . .
H58 H 0.632808 1.058860 0.248548 0.093 Uiso 1 1 calc R . . . .
C59 C 0.6688(4) 0.9589(2) 0.01566(14) 0.0873(9) Uani 1 1 d . . . . .
H59 H 0.729055 0.980172 -0.004426 0.105 Uiso 1 1 calc R . . . .
C60 C 0.5171(3) 0.53931(18) 0.25809(13) 0.0761(7) Uani 1 1 d . . . . .
H60 H 0.439567 0.506840 0.262650 0.091 Uiso 1 1 calc R . . . .
C61 C 0.0525(4) 0.2055(2) 0.21802(13) 0.0883(9) Uani 1 1 d . . . . .
H61 H 0.068030 0.149642 0.213601 0.106 Uiso 1 1 calc R . . . .
C62 C 0.0667(3) 1.0007(3) 0.07724(13) 0.0917(11) Uani 1 1 d . . . . .
H62 H -0.010305 0.964406 0.057277 0.110 Uiso 1 1 calc R . . . .
C63 C 0.4519(3) 1.09088(18) 0.41472(12) 0.0740(7) Uani 1 1 d . . . . .
H63 H 0.512565 1.141574 0.424939 0.089 Uiso 1 1 calc R . . . .
C64 C 0.1901(4) 1.1411(3) 0.10320(15) 0.0940(11) Uani 1 1 d . . . . .
H64 H 0.197138 1.198817 0.101336 0.113 Uiso 1 1 calc R . . . .
C65 C 0.2373(3) 1.0126(2) 0.41035(16) 0.0907(10) Uani 1 1 d . . . . .
H65 H 0.152022 1.010853 0.417335 0.109 Uiso 1 1 calc R . . . .
C66 C 0.2572(4) 0.7707(3) -0.04537(11) 0.0968(11) Uani 1 1 d . . . . .
H66 H 0.279629 0.778349 -0.078946 0.116 Uiso 1 1 calc R . . . .
C67 C -0.0830(4) 0.3105(3) 0.19362(14) 0.0943(10) Uani 1 1 d . . . . .
H67 H -0.159737 0.322722 0.172255 0.113 Uiso 1 1 calc R . . . .
C68 C -0.0581(4) 0.2278(3) 0.18822(15) 0.1019(11) Uani 1 1 d . . . . .
H68 H -0.119302 0.185730 0.163215 0.122 Uiso 1 1 calc R . . . .
C69 C 0.6349(5) 0.5058(2) 0.26135(17) 0.1026(12) Uani 1 1 d . . . . .
H69 H 0.634952 0.450208 0.267905 0.123 Uiso 1 1 calc R . . . .
C70 C 0.2680(4) 0.5544(2) 0.15243(14) 0.0979(11) Uani 1 1 d . . . . .
H70 H 0.354888 0.545350 0.152722 0.117 Uiso 1 1 calc R . . . .
C71 C 0.1855(3) 0.7472(2) 0.05526(11) 0.0836(9) Uani 1 1 d . . . . .
H71 H 0.161220 0.738879 0.088402 0.100 Uiso 1 1 calc R . . . .
C72 C 0.0117(3) 0.5792(3) 0.14857(16) 0.1016(11) Uani 1 1 d . . . . .
H72 H -0.075529 0.588405 0.147082 0.122 Uiso 1 1 calc R . . . .
C73 C 0.1098(4) 0.8995(2) 0.59787(18) 0.1007(11) Uani 1 1 d . . . . .
H73 H 0.109423 0.957389 0.598484 0.121 Uiso 1 1 calc R . . . .
C74 C 0.3131(4) 0.1886(2) 0.29966(15) 0.0949(10) Uani 1 1 d . . . . .
H74A H 0.408595 0.200454 0.305105 0.142 Uiso 1 1 calc GR . . . .
H74B H 0.277460 0.145392 0.267702 0.142 Uiso 1 1 calc GR . . . .
H74C H 0.288994 0.169130 0.331682 0.142 Uiso 1 1 calc GR . . . .
C75 C 0.7500(3) 0.6322(3) 0.24558(17) 0.0972(11) Uani 1 1 d . . . . .
H75 H 0.828821 0.664202 0.241803 0.117 Uiso 1 1 calc R . . . .
C76 C 0.0792(4) 1.0855(3) 0.07459(15) 0.1021(13) Uani 1 1 d . . . . .
H76 H 0.010965 1.105703 0.052884 0.122 Uiso 1 1 calc R . . . .
C77 C 0.4848(5) 1.2331(2) 0.1881(2) 0.1141(14) Uani 1 1 d . . . . .
H77 H 0.449223 1.277386 0.173624 0.137 Uiso 1 1 calc R . . . .
C78 C 0.0674(4) 0.5804(2) 0.62050(14) 0.0945(10) Uani 1 1 d . . . . .
H78A H 0.011522 0.534317 0.594052 0.142 Uiso 1 1 calc GR . . . .
H78B H 0.015381 0.605418 0.644262 0.142 Uiso 1 1 calc GR . . . .
H78C H 0.138410 0.559111 0.642328 0.142 Uiso 1 1 calc GR . . . .
C79 C 0.0496(4) 0.8587(3) 0.63362(16) 0.1020(12) Uani 1 1 d . . . . .
H79 H 0.008127 0.889624 0.657538 0.122 Uiso 1 1 calc R . . . .
C80 C 0.1425(5) 0.7176(3) -0.04445(14) 0.1141(14) Uani 1 1 d . . . . .
H80 H 0.087199 0.689288 -0.077616 0.137 Uiso 1 1 calc R . . . .
C81 C 0.1081(4) 0.7055(3) 0.00489(15) 0.1089(13) Uani 1 1 d . . . . .
H81 H 0.030480 0.668203 0.004318 0.131 Uiso 1 1 calc R . . . .
C82 C 0.7486(4) 0.5517(3) 0.25525(18) 0.1080(13) Uani 1 1 d . . . . .
H82 H 0.825996 0.527994 0.257707 0.130 Uiso 1 1 calc R . . . .
C83 C 0.6582(4) 1.1855(2) 0.2482(2) 0.1134(14) Uani 1 1 d . . . . .
H83 H 0.738822 1.198967 0.274018 0.136 Uiso 1 1 calc R . . . .
C84 C 0.0394(4) 0.5252(3) 0.10722(17) 0.1118(13) Uani 1 1 d . . . . .
H84 H -0.028521 0.496647 0.077852 0.134 Uiso 1 1 calc R . . . .
C85 C 0.1652(5) 0.5133(3) 0.10909(18) 0.1301(17) Uani 1 1 d . . . . .
H85 H 0.184139 0.476600 0.080560 0.156 Uiso 1 1 calc R . . . .
C86 C 0.6042(6) 1.2494(3) 0.2256(3) 0.1366(18) Uani 1 1 d . . . . .
H86 H 0.649868 1.305040 0.235947 0.164 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 Br1 111.919(18) . . ?
P1 Cu1 P2 89.060(19) . . ?
P2 Cu1 Br1 110.431(18) . . ?
P3 Cu1 Br1 106.972(17) . . ?
P3 Cu1 P1 122.52(2) . . ?
P3 Cu1 P2 114.90(2) . . ?
C2 P1 Cu1 124.95(7) . . ?
C2 P1 C11 105.08(9) . . ?
C2 P1 C12 102.60(10) . . ?
C11 P1 Cu1 102.34(7) . . ?
C12 P1 Cu1 115.84(7) . . ?
C12 P1 C11 103.76(9) . . ?
C10 P2 Cu1 101.85(6) . . ?
C24 P2 Cu1 117.97(7) . . ?
C24 P2 C10 105.06(10) . . ?
C24 P2 C25 103.60(11) . . ?
C25 P2 Cu1 124.23(8) . . ?
C25 P2 C10 101.24(10) . . ?
C8 P3 Cu1 111.13(7) . . ?
C8 P3 C13 102.98(10) . . ?
C13 P3 Cu1 117.38(7) . . ?
C22 P3 Cu1 115.46(7) . . ?
C22 P3 C8 103.65(9) . . ?
C22 P3 C13 104.68(10) . . ?
C23 N3 C7 124.83(19) . . ?
C29 N3 C7 125.73(19) . . ?
C29 N3 C23 108.34(19) . . ?
C21 N4 C1 124.99(19) . . ?
C42 N4 C1 125.40(19) . . ?
C42 N4 C21 108.55(18) . . ?
C6 N2 C74 125.1(3) . . ?
C32 N2 C6 108.1(2) . . ?
C32 N2 C74 126.6(3) . . ?
C15 N1 C35 108.3(2) . . ?
C15 N1 C78 125.3(2) . . ?
C35 N1 C78 126.3(2) . . ?
C4 C1 N4 119.42(19) . . ?
C4 C1 C7 119.33(18) . . ?
C7 C1 N4 121.24(19) . . ?
C39 C2 P1 122.38(17) . . ?
C52 C2 P1 118.70(18) . . ?
C52 C2 C39 118.9(2) . . ?
C14 C3 C15 119.5(2) . . ?
C14 C3 C27 134.4(2) . . ?
C15 C3 C27 106.02(19) . . ?
C1 C4 H4 119.1 . . ?
C1 C4 C10 121.74(19) . . ?
C10 C4 H4 119.1 . . ?
C6 C5 C28 107.0(2) . . ?
C16 C5 C6 119.1(2) . . ?
C16 C5 C28 133.9(2) . . ?
N2 C6 C5 108.4(2) . . ?
C30 C6 N2 129.9(2) . . ?
C30 C6 C5 121.7(2) . . ?
C1 C7 N3 121.70(17) . . ?
C9 C7 N3 119.18(19) . . ?
C9 C7 C1 119.11(18) . . ?
C16 C8 P3 116.79(16) . . ?
C16 C8 C26 120.0(2) . . ?
C26 C8 P3 123.24(17) . . ?
C7 C9 H9 119.4 . . ?
C7 C9 C11 121.20(19) . . ?
C11 C9 H9 119.4 . . ?
C4 C10 P2 120.63(16) . . ?
C4 C10 C11 119.35(18) . . ?
C11 C10 P2 119.84(14) . . ?
C9 C11 P1 122.40(15) . . ?
C9 C11 C10 118.77(17) . . ?
C10 C11 P1 118.80(14) . . ?
C20 C12 P1 117.04(16) . . ?
C31 C12 P1 124.54(17) . . ?
C31 C12 C20 118.3(2) . . ?
C17 C13 P3 123.17(17) . . ?
C17 C13 C33 119.2(2) . . ?
C33 C13 P3 117.59(17) . . ?
C3 C14 H14 120.2 . . ?
C22 C14 C3 119.56(19) . . ?
C22 C14 H14 120.2 . . ?
N1 C15 C3 109.5(2) . . ?
N1 C15 C18 129.1(2) . . ?
C18 C15 C3 121.41(19) . . ?
C5 C16 H16 120.3 . . ?
C8 C16 C5 119.49(19) . . ?
C8 C16 H16 120.3 . . ?
C13 C17 H17 120.2 . . ?
C13 C17 C48 119.6(2) . . ?
C48 C17 H17 120.2 . . ?
C15 C18 H18 121.0 . . ?
C19 C18 C15 118.0(2) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C22 122.0(2) . . ?
C22 C19 H19 119.0 . . ?
C12 C20 H20 119.7 . . ?
C44 C20 C12 120.6(2) . . ?
C44 C20 H20 119.7 . . ?
N4 C21 C34 108.6(2) . . ?
C36 C21 N4 129.5(2) . . ?
C36 C21 C34 121.9(2) . . ?
C14 C22 P3 119.06(15) . . ?
C14 C22 C19 119.46(19) . . ?
C19 C22 P3 121.45(16) . . ?
C37 C23 N3 108.4(2) . . ?
C40 C23 N3 129.3(2) . . ?
C40 C23 C37 122.2(2) . . ?
C41 C24 P2 123.31(19) . . ?
C41 C24 C60 118.4(2) . . ?
C60 C24 P2 117.7(2) . . ?
C53 C25 P2 117.6(2) . . ?
C53 C25 C70 118.1(3) . . ?
C70 C25 P2 124.2(2) . . ?
C8 C26 H26 119.1 . . ?
C30 C26 C8 121.8(2) . . ?
C30 C26 H26 119.1 . . ?
C35 C27 C3 106.5(2) . . ?
C54 C27 C3 133.6(2) . . ?
C54 C27 C35 119.9(2) . . ?
C32 C28 C5 106.6(2) . . ?
C46 C28 C5 133.5(2) . . ?
C46 C28 C32 119.9(2) . . ?
N3 C29 C38 108.5(2) . . ?
C58 C29 N3 129.5(2) . . ?
C58 C29 C38 122.0(3) . . ?
C6 C30 H30 121.0 . . ?
C26 C30 C6 118.0(2) . . ?
C26 C30 H30 121.0 . . ?
C12 C31 H31 119.6 . . ?
C12 C31 C50 120.9(2) . . ?
C50 C31 H31 119.6 . . ?
N2 C32 C28 109.8(2) . . ?
N2 C32 C61 128.8(3) . . ?
C28 C32 C61 121.4(3) . . ?
C13 C33 H33 119.6 . . ?
C43 C33 C13 120.7(2) . . ?
C43 C33 H33 119.6 . . ?
C21 C34 C45 107.0(2) . . ?
C47 C34 C21 119.4(3) . . ?
C47 C34 C45 133.6(3) . . ?
N1 C35 C27 109.7(2) . . ?
N1 C35 C57 129.1(3) . . ?
C27 C35 C57 121.2(3) . . ?
C21 C36 H36 121.3 . . ?
C21 C36 C56 117.3(3) . . ?
C56 C36 H36 121.3 . . ?
C23 C37 C38 107.6(2) . . ?
C23 C37 C64 118.4(3) . . ?
C64 C37 C38 134.0(3) . . ?
C29 C38 C37 107.1(2) . . ?
C77 C38 C29 118.3(3) . . ?
C77 C38 C37 134.6(3) . . ?
C2 C39 H39 120.0 . . ?
C2 C39 C63 120.1(2) . . ?
C63 C39 H39 120.0 . . ?
C23 C40 H40 121.6 . . ?
C62 C40 C23 116.9(3) . . ?
C62 C40 H40 121.6 . . ?
C24 C41 H41 119.5 . . ?
C24 C41 C75 121.0(3) . . ?
C75 C41 H41 119.5 . . ?
N4 C42 C45 108.4(2) . . ?
C71 C42 N4 129.6(2) . . ?
C71 C42 C45 122.0(2) . . ?
C33 C43 H43 120.3 . . ?
C49 C43 C33 119.5(3) . . ?
C49 C43 H43 120.3 . . ?
C20 C44 H44 119.9 . . ?
C55 C44 C20 120.3(2) . . ?
C55 C44 H44 119.9 . . ?
C42 C45 C34 107.4(2) . . ?
C66 C45 C34 134.4(3) . . ?
C66 C45 C42 118.2(3) . . ?
C28 C46 H46 120.9 . . ?
C67 C46 C28 118.3(3) . . ?
C67 C46 H46 120.9 . . ?
C34 C47 H47 120.5 . . ?
C59 C47 C34 118.9(3) . . ?
C59 C47 H47 120.5 . . ?
C17 C48 H48 119.7 . . ?
C49 C48 C17 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C43 C49 H49 119.8 . . ?
C48 C49 C43 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C31 C50 H50 120.1 . . ?
C55 C50 C31 119.8(2) . . ?
C55 C50 H50 120.1 . . ?
C63 C51 H51 119.9 . . ?
C63 C51 C65 120.2(3) . . ?
C65 C51 H51 119.9 . . ?
C2 C52 H52 119.8 . . ?
C2 C52 C65 120.5(3) . . ?
C65 C52 H52 119.8 . . ?
C25 C53 H53 119.9 . . ?
C25 C53 C72 120.2(3) . . ?
C72 C53 H53 119.9 . . ?
C27 C54 H54 121.0 . . ?
C73 C54 C27 117.9(3) . . ?
C73 C54 H54 121.0 . . ?
C44 C55 C50 120.0(2) . . ?
C44 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C36 C56 H56 119.2 . . ?
C36 C56 C59 121.6(3) . . ?
C59 C56 H56 119.2 . . ?
C35 C57 H57 121.3 . . ?
C79 C57 C35 117.4(3) . . ?
C79 C57 H57 121.3 . . ?
C29 C58 H58 121.3 . . ?
C83 C58 C29 117.5(3) . . ?
C83 C58 H58 121.3 . . ?
C47 C59 C56 120.9(3) . . ?
C47 C59 H59 119.5 . . ?
C56 C59 H59 119.5 . . ?
C24 C60 H60 120.6 . . ?
C24 C60 C69 118.8(3) . . ?
C69 C60 H60 120.6 . . ?
C32 C61 H61 121.5 . . ?
C68 C61 C32 117.0(3) . . ?
C68 C61 H61 121.5 . . ?
C40 C62 H62 119.0 . . ?
C76 C62 C40 122.0(4) . . ?
C76 C62 H62 119.0 . . ?
C39 C63 H63 119.9 . . ?
C51 C63 C39 120.1(3) . . ?
C51 C63 H63 119.9 . . ?
C37 C64 H64 120.3 . . ?
C76 C64 C37 119.4(4) . . ?
C76 C64 H64 120.3 . . ?
C51 C65 C52 120.3(3) . . ?
C51 C65 H65 119.9 . . ?
C52 C65 H65 119.9 . . ?
C45 C66 H66 120.2 . . ?
C80 C66 C45 119.7(3) . . ?
C80 C66 H66 120.2 . . ?
C46 C67 H67 119.6 . . ?
C46 C67 C68 120.7(3) . . ?
C68 C67 H67 119.6 . . ?
C61 C68 C67 122.7(3) . . ?
C61 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C60 C69 H69 119.2 . . ?
C82 C69 C60 121.7(3) . . ?
C82 C69 H69 119.2 . . ?
C25 C70 H70 120.0 . . ?
C25 C70 C85 120.1(4) . . ?
C85 C70 H70 120.0 . . ?
C42 C71 H71 121.3 . . ?
C81 C71 C42 117.4(3) . . ?
C81 C71 H71 121.3 . . ?
C53 C72 H72 119.6 . . ?
C84 C72 C53 120.7(4) . . ?
C84 C72 H72 119.6 . . ?
C54 C73 H73 119.3 . . ?
C79 C73 C54 121.3(3) . . ?
C79 C73 H73 119.3 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C41 C75 H75 119.9 . . ?
C82 C75 C41 120.2(3) . . ?
C82 C75 H75 119.9 . . ?
C62 C76 H76 119.5 . . ?
C64 C76 C62 121.1(3) . . ?
C64 C76 H76 119.5 . . ?
C38 C77 H77 120.4 . . ?
C86 C77 C38 119.3(4) . . ?
C86 C77 H77 120.4 . . ?
N1 C78 H78A 109.5 . . ?
N1 C78 H78B 109.5 . . ?
N1 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C57 C79 C73 122.2(3) . . ?
C57 C79 H79 118.9 . . ?
C73 C79 H79 118.9 . . ?
C66 C80 H80 119.6 . . ?
C66 C80 C81 120.9(3) . . ?
C81 C80 H80 119.6 . . ?
C71 C81 H81 119.1 . . ?
C80 C81 C71 121.9(4) . . ?
C80 C81 H81 119.1 . . ?
C69 C82 C75 119.9(3) . . ?
C69 C82 H82 120.1 . . ?
C75 C82 H82 120.1 . . ?
C58 C83 H83 119.4 . . ?
C86 C83 C58 121.3(4) . . ?
C86 C83 H83 119.4 . . ?
C72 C84 H84 120.3 . . ?
C85 C84 C72 119.4(3) . . ?
C85 C84 H84 120.3 . . ?
C70 C85 H85 119.2 . . ?
C84 C85 C70 121.5(4) . . ?
C84 C85 H85 119.2 . . ?
C77 C86 C83 121.6(4) . . ?
C77 C86 H86 119.2 . . ?
C83 C86 H86 119.2 . . ?
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 Br1 2.4232(3) . ?
Cu1 P1 2.2735(6) . ?
Cu1 P2 2.3145(5) . ?
Cu1 P3 2.2615(5) . ?
P1 C2 1.828(2) . ?
P1 C11 1.8391(18) . ?
P1 C12 1.830(2) . ?
P2 C10 1.845(2) . ?
P2 C24 1.825(2) . ?
P2 C25 1.831(2) . ?
P3 C8 1.825(2) . ?
P3 C13 1.829(2) . ?
P3 C22 1.820(2) . ?
N3 C7 1.416(3) . ?
N3 C23 1.411(3) . ?
N3 C29 1.389(3) . ?
N4 C1 1.420(3) . ?
N4 C21 1.400(3) . ?
N4 C42 1.394(3) . ?
N2 C6 1.393(3) . ?
N2 C32 1.384(4) . ?
N2 C74 1.443(4) . ?
N1 C15 1.378(3) . ?
N1 C35 1.382(4) . ?
N1 C78 1.453(4) . ?
C1 C4 1.383(3) . ?
C1 C7 1.399(3) . ?
C2 C39 1.391(3) . ?
C2 C52 1.379(3) . ?
C3 C14 1.395(3) . ?
C3 C15 1.411(3) . ?
C3 C27 1.450(3) . ?
C4 H4 0.9300 . ?
C4 C10 1.388(3) . ?
C5 C6 1.417(3) . ?
C5 C16 1.395(3) . ?
C5 C28 1.432(3) . ?
C6 C30 1.383(4) . ?
C7 C9 1.398(3) . ?
C8 C16 1.386(3) . ?
C8 C26 1.403(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.399(3) . ?
C10 C11 1.404(3) . ?
C12 C20 1.390(3) . ?
C12 C31 1.377(3) . ?
C13 C17 1.384(3) . ?
C13 C33 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C22 1.384(3) . ?
C15 C18 1.381(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C48 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C22 1.406(3) . ?
C20 H20 0.9300 . ?
C20 C44 1.385(3) . ?
C21 C34 1.409(3) . ?
C21 C36 1.384(4) . ?
C23 C37 1.396(4) . ?
C23 C40 1.385(4) . ?
C24 C41 1.371(4) . ?
C24 C60 1.393(4) . ?
C25 C53 1.375(4) . ?
C25 C70 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C30 1.379(4) . ?
C27 C35 1.400(4) . ?
C27 C54 1.392(4) . ?
C28 C32 1.399(4) . ?
C28 C46 1.397(4) . ?
C29 C38 1.413(4) . ?
C29 C58 1.386(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C50 1.394(4) . ?
C32 C61 1.404(4) . ?
C33 H33 0.9300 . ?
C33 C43 1.385(3) . ?
C34 C45 1.435(4) . ?
C34 C47 1.390(4) . ?
C35 C57 1.401(4) . ?
C36 H36 0.9300 . ?
C36 C56 1.386(4) . ?
C37 C38 1.434(5) . ?
C37 C64 1.402(4) . ?
C38 C77 1.385(5) . ?
C39 H39 0.9300 . ?
C39 C63 1.401(4) . ?
C40 H40 0.9300 . ?
C40 C62 1.384(4) . ?
C41 H41 0.9300 . ?
C41 C75 1.387(4) . ?
C42 C45 1.410(3) . ?
C42 C71 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C49 1.377(4) . ?
C44 H44 0.9300 . ?
C44 C55 1.366(4) . ?
C45 C66 1.403(4) . ?
C46 H46 0.9300 . ?
C46 C67 1.383(4) . ?
C47 H47 0.9300 . ?
C47 C59 1.380(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.366(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C55 1.370(4) . ?
C51 H51 0.9300 . ?
C51 C63 1.358(4) . ?
C51 C65 1.378(5) . ?
C52 H52 0.9300 . ?
C52 C65 1.384(4) . ?
C53 H53 0.9300 . ?
C53 C72 1.389(4) . ?
C54 H54 0.9300 . ?
C54 C73 1.392(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C59 1.388(5) . ?
C57 H57 0.9300 . ?
C57 C79 1.365(5) . ?
C58 H58 0.9300 . ?
C58 C83 1.373(5) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C69 1.394(5) . ?
C61 H61 0.9300 . ?
C61 C68 1.362(5) . ?
C62 H62 0.9300 . ?
C62 C76 1.364(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C64 C76 1.362(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C66 C80 1.369(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.383(5) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C69 C82 1.347(6) . ?
C70 H70 0.9300 . ?
C70 C85 1.382(5) . ?
C71 H71 0.9300 . ?
C71 C81 1.382(4) . ?
C72 H72 0.9300 . ?
C72 C84 1.356(6) . ?
C73 H73 0.9300 . ?
C73 C79 1.368(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75 0.9300 . ?
C75 C82 1.347(6) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C77 C86 1.370(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.376(6) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C83 C86 1.372(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.336(7) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
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 P1 C2 C39 160.06(16) . . . . ?
Cu1 P1 C2 C52 -17.7(2) . . . . ?
Cu1 P1 C11 C9 152.44(15) . . . . ?
Cu1 P1 C11 C10 -25.36(16) . . . . ?
Cu1 P1 C12 C20 -74.48(19) . . . . ?
Cu1 P1 C12 C31 100.80(19) . . . . ?
Cu1 P2 C10 C4 -162.86(16) . . . . ?
Cu1 P2 C10 C11 12.27(16) . . . . ?
Cu1 P2 C24 C41 -98.0(2) . . . . ?
Cu1 P2 C24 C60 73.2(2) . . . . ?
Cu1 P2 C25 C53 31.8(2) . . . . ?
Cu1 P2 C25 C70 -150.7(3) . . . . ?
Cu1 P3 C8 C16 -33.87(17) . . . . ?
Cu1 P3 C8 C26 146.02(16) . . . . ?
Cu1 P3 C13 C17 125.60(17) . . . . ?
Cu1 P3 C13 C33 -52.4(2) . . . . ?
Cu1 P3 C22 C14 -38.00(18) . . . . ?
Cu1 P3 C22 C19 140.21(16) . . . . ?
P1 C2 C39 C63 -177.8(2) . . . . ?
P1 C2 C52 C65 178.7(3) . . . . ?
P1 C12 C20 C44 174.4(2) . . . . ?
P1 C12 C31 C50 -172.5(2) . . . . ?
P2 C10 C11 P1 8.8(2) . . . . ?
P2 C10 C11 C9 -169.10(15) . . . . ?
P2 C24 C41 C75 169.9(2) . . . . ?
P2 C24 C60 C69 -171.4(3) . . . . ?
P2 C25 C53 C72 177.2(3) . . . . ?
P2 C25 C70 C85 -177.8(4) . . . . ?
P3 C8 C16 C5 -179.55(15) . . . . ?
P3 C8 C26 C30 179.32(19) . . . . ?
P3 C13 C17 C48 -178.38(19) . . . . ?
P3 C13 C33 C43 179.47(19) . . . . ?
N3 C7 C9 C11 173.93(18) . . . . ?
N3 C23 C37 C38 -0.9(3) . . . . ?
N3 C23 C37 C64 -177.9(2) . . . . ?
N3 C23 C40 C62 177.8(2) . . . . ?
N3 C29 C38 C37 1.8(3) . . . . ?
N3 C29 C38 C77 -179.7(3) . . . . ?
N3 C29 C58 C83 179.4(3) . . . . ?
N4 C1 C4 C10 177.84(19) . . . . ?
N4 C1 C7 N3 7.9(3) . . . . ?
N4 C1 C7 C9 -173.49(19) . . . . ?
N4 C21 C34 C45 0.9(3) . . . . ?
N4 C21 C34 C47 -177.8(2) . . . . ?
N4 C21 C36 C56 177.4(3) . . . . ?
N4 C42 C45 C34 3.4(3) . . . . ?
N4 C42 C45 C66 -175.3(3) . . . . ?
N4 C42 C71 C81 175.8(3) . . . . ?
N2 C6 C30 C26 -179.0(2) . . . . ?
N2 C32 C61 C68 178.8(3) . . . . ?
N1 C15 C18 C19 178.7(2) . . . . ?
N1 C35 C57 C79 -178.6(3) . . . . ?
C1 N4 C21 C34 170.0(2) . . . . ?
C1 N4 C21 C36 -6.8(4) . . . . ?
C1 N4 C42 C45 -171.6(2) . . . . ?
C1 N4 C42 C71 10.8(5) . . . . ?
C1 C4 C10 P2 171.05(16) . . . . ?
C1 C4 C10 C11 -4.1(3) . . . . ?
C1 C7 C9 C11 -4.7(3) . . . . ?
C2 P1 C11 C9 20.66(19) . . . . ?
C2 P1 C11 C10 -157.13(15) . . . . ?
C2 P1 C12 C20 65.02(19) . . . . ?
C2 P1 C12 C31 -119.7(2) . . . . ?
C2 C39 C63 C51 -0.8(4) . . . . ?
C2 C52 C65 C51 -0.8(5) . . . . ?
C3 C14 C22 P3 -179.98(15) . . . . ?
C3 C14 C22 C19 1.8(3) . . . . ?
C3 C15 C18 C19 0.1(4) . . . . ?
C3 C27 C35 N1 0.5(3) . . . . ?
C3 C27 C35 C57 -177.6(2) . . . . ?
C3 C27 C54 C73 178.1(3) . . . . ?
C4 C1 C7 N3 -171.86(19) . . . . ?
C4 C1 C7 C9 6.7(3) . . . . ?
C4 C10 C11 P1 -176.02(15) . . . . ?
C4 C10 C11 C9 6.1(3) . . . . ?
C5 C6 C30 C26 0.8(4) . . . . ?
C5 C28 C32 N2 -1.1(3) . . . . ?
C5 C28 C32 C61 178.0(2) . . . . ?
C5 C28 C46 C67 -177.2(3) . . . . ?
C6 N2 C32 C28 0.9(3) . . . . ?
C6 N2 C32 C61 -178.1(3) . . . . ?
C6 C5 C16 C8 0.3(3) . . . . ?
C6 C5 C28 C32 0.9(2) . . . . ?
C6 C5 C28 C46 179.3(3) . . . . ?
C7 N3 C23 C37 170.5(2) . . . . ?
C7 N3 C23 C40 -6.8(4) . . . . ?
C7 N3 C29 C38 -170.7(2) . . . . ?
C7 N3 C29 C58 10.6(4) . . . . ?
C7 C1 C4 C10 -2.4(3) . . . . ?
C7 C9 C11 P1 -179.53(15) . . . . ?
C7 C9 C11 C10 -1.7(3) . . . . ?
C8 P3 C13 C17 -112.0(2) . . . . ?
C8 P3 C13 C33 70.03(19) . . . . ?
C8 P3 C22 C14 -159.76(16) . . . . ?
C8 P3 C22 C19 18.4(2) . . . . ?
C8 C26 C30 C6 0.1(4) . . . . ?
C10 P2 C24 C41 14.6(2) . . . . ?
C10 P2 C24 C60 -174.2(2) . . . . ?
C10 P2 C25 C53 -81.0(2) . . . . ?
C10 P2 C25 C70 96.4(3) . . . . ?
C11 P1 C2 C39 -82.7(2) . . . . ?
C11 P1 C2 C52 99.5(2) . . . . ?
C11 P1 C12 C20 174.24(18) . . . . ?
C11 P1 C12 C31 -10.5(2) . . . . ?
C12 P1 C2 C39 25.5(2) . . . . ?
C12 P1 C2 C52 -152.2(2) . . . . ?
C12 P1 C11 C9 -86.70(17) . . . . ?
C12 P1 C11 C10 95.50(16) . . . . ?
C12 C20 C44 C55 -1.4(4) . . . . ?
C12 C31 C50 C55 -1.8(4) . . . . ?
C13 P3 C8 C16 -160.38(16) . . . . ?
C13 P3 C8 C26 19.5(2) . . . . ?
C13 P3 C22 C14 92.63(17) . . . . ?
C13 P3 C22 C19 -89.16(19) . . . . ?
C13 C17 C48 C49 -0.8(4) . . . . ?
C13 C33 C43 C49 -1.2(4) . . . . ?
C14 C3 C15 N1 -177.57(19) . . . . ?
C14 C3 C15 C18 1.3(3) . . . . ?
C14 C3 C27 C35 176.4(2) . . . . ?
C14 C3 C27 C54 -0.9(5) . . . . ?
C15 N1 C35 C27 -0.9(3) . . . . ?
C15 N1 C35 C57 177.0(3) . . . . ?
C15 C3 C14 C22 -2.2(3) . . . . ?
C15 C3 C27 C35 0.0(2) . . . . ?
C15 C3 C27 C54 -177.2(3) . . . . ?
C15 C18 C19 C22 -0.6(4) . . . . ?
C16 C5 C6 N2 178.78(19) . . . . ?
C16 C5 C6 C30 -1.0(3) . . . . ?
C16 C5 C28 C32 -178.1(2) . . . . ?
C16 C5 C28 C46 0.2(5) . . . . ?
C16 C8 C26 C30 -0.8(3) . . . . ?
C17 C13 C33 C43 1.4(4) . . . . ?
C17 C48 C49 C43 1.0(4) . . . . ?
C18 C19 C22 P3 -178.58(19) . . . . ?
C18 C19 C22 C14 -0.4(3) . . . . ?
C20 C12 C31 C50 2.7(4) . . . . ?
C20 C44 C55 C50 2.4(4) . . . . ?
C21 N4 C1 C4 -118.1(3) . . . . ?
C21 N4 C1 C7 62.1(3) . . . . ?
C21 N4 C42 C45 -2.9(3) . . . . ?
C21 N4 C42 C71 179.4(3) . . . . ?
C21 C34 C45 C42 -2.6(3) . . . . ?
C21 C34 C45 C66 175.8(4) . . . . ?
C21 C34 C47 C59 0.3(4) . . . . ?
C21 C36 C56 C59 -0.8(4) . . . . ?
C22 P3 C8 C16 90.74(16) . . . . ?
C22 P3 C8 C26 -89.37(19) . . . . ?
C22 P3 C13 C17 -3.9(2) . . . . ?
C22 P3 C13 C33 178.13(17) . . . . ?
C23 N3 C7 C1 60.1(3) . . . . ?
C23 N3 C7 C9 -118.5(2) . . . . ?
C23 N3 C29 C38 -2.3(3) . . . . ?
C23 N3 C29 C58 179.0(3) . . . . ?
C23 C37 C38 C29 -0.5(3) . . . . ?
C23 C37 C38 C77 -178.8(4) . . . . ?
C23 C37 C64 C76 -0.3(4) . . . . ?
C23 C40 C62 C76 -0.6(4) . . . . ?
C24 P2 C10 C4 73.58(19) . . . . ?
C24 P2 C10 C11 -111.28(17) . . . . ?
C24 P2 C25 C53 170.3(2) . . . . ?
C24 P2 C25 C70 -12.3(3) . . . . ?
C24 C41 C75 C82 1.5(6) . . . . ?
C24 C60 C69 C82 0.4(6) . . . . ?
C25 P2 C10 C4 -33.98(19) . . . . ?
C25 P2 C10 C11 141.16(17) . . . . ?
C25 P2 C24 C41 120.4(2) . . . . ?
C25 P2 C24 C60 -68.4(2) . . . . ?
C25 C53 C72 C84 1.2(6) . . . . ?
C25 C70 C85 C84 0.3(8) . . . . ?
C26 C8 C16 C5 0.5(3) . . . . ?
C27 C3 C14 C22 -178.2(2) . . . . ?
C27 C3 C15 N1 -0.6(2) . . . . ?
C27 C3 C15 C18 178.2(2) . . . . ?
C27 C35 C57 C79 -0.8(4) . . . . ?
C27 C54 C73 C79 -1.7(5) . . . . ?
C28 C5 C6 N2 -0.4(2) . . . . ?
C28 C5 C6 C30 179.8(2) . . . . ?
C28 C5 C16 C8 179.3(2) . . . . ?
C28 C32 C61 C68 -0.1(5) . . . . ?
C28 C46 C67 C68 -0.5(5) . . . . ?
C29 N3 C7 C1 -133.3(2) . . . . ?
C29 N3 C7 C9 48.1(3) . . . . ?
C29 N3 C23 C37 2.0(3) . . . . ?
C29 N3 C23 C40 -175.3(2) . . . . ?
C29 C38 C77 C86 0.9(6) . . . . ?
C29 C58 C83 C86 -1.0(7) . . . . ?
C31 C12 C20 C44 -1.1(4) . . . . ?
C31 C50 C55 C44 -0.8(5) . . . . ?
C32 N2 C6 C5 -0.2(3) . . . . ?
C32 N2 C6 C30 179.5(2) . . . . ?
C32 C28 C46 C67 0.9(4) . . . . ?
C32 C61 C68 C67 0.6(6) . . . . ?
C33 C13 C17 C48 -0.4(3) . . . . ?
C33 C43 C49 C48 0.0(4) . . . . ?
C34 C21 C36 C56 1.0(4) . . . . ?
C34 C45 C66 C80 -180.0(4) . . . . ?
C34 C47 C59 C56 -0.1(5) . . . . ?
C35 N1 C15 C3 0.9(3) . . . . ?
C35 N1 C15 C18 -177.8(2) . . . . ?
C35 C27 C54 C73 1.1(4) . . . . ?
C35 C57 C79 C73 0.3(5) . . . . ?
C36 C21 C34 C45 177.9(2) . . . . ?
C36 C21 C34 C47 -0.7(4) . . . . ?
C36 C56 C59 C47 0.4(5) . . . . ?
C37 C23 C40 C62 0.8(4) . . . . ?
C37 C38 C77 C86 178.9(4) . . . . ?
C37 C64 C76 C62 0.6(5) . . . . ?
C38 C29 C58 C83 0.9(5) . . . . ?
C38 C37 C64 C76 -176.4(3) . . . . ?
C38 C77 C86 C83 -0.9(9) . . . . ?
C39 C2 C52 C65 0.9(4) . . . . ?
C40 C23 C37 C38 176.6(2) . . . . ?
C40 C23 C37 C64 -0.4(4) . . . . ?
C40 C62 C76 C64 -0.1(5) . . . . ?
C41 C24 C60 C69 0.3(4) . . . . ?
C41 C75 C82 C69 -0.8(6) . . . . ?
C42 N4 C1 C4 48.7(3) . . . . ?
C42 N4 C1 C7 -131.0(3) . . . . ?
C42 N4 C21 C34 1.3(3) . . . . ?
C42 N4 C21 C36 -175.5(3) . . . . ?
C42 C45 C66 C80 -1.7(6) . . . . ?
C42 C71 C81 C80 -0.4(7) . . . . ?
C45 C34 C47 C59 -177.9(3) . . . . ?
C45 C42 C71 C81 -1.5(5) . . . . ?
C45 C66 C80 C81 -0.1(7) . . . . ?
C46 C28 C32 N2 -179.7(2) . . . . ?
C46 C28 C32 C61 -0.6(4) . . . . ?
C46 C67 C68 C61 -0.3(6) . . . . ?
C47 C34 C45 C42 175.8(3) . . . . ?
C47 C34 C45 C66 -5.8(6) . . . . ?
C52 C2 C39 C63 0.0(4) . . . . ?
C53 C25 C70 C85 -0.3(6) . . . . ?
C53 C72 C84 C85 -1.2(7) . . . . ?
C54 C27 C35 N1 178.3(2) . . . . ?
C54 C27 C35 C57 0.1(4) . . . . ?
C54 C73 C79 C57 1.0(6) . . . . ?
C58 C29 C38 C37 -179.4(3) . . . . ?
C58 C29 C38 C77 -0.9(5) . . . . ?
C58 C83 C86 C77 1.0(9) . . . . ?
C60 C24 C41 C75 -1.2(4) . . . . ?
C60 C69 C82 C75 -0.2(7) . . . . ?
C63 C51 C65 C52 0.0(5) . . . . ?
C64 C37 C38 C29 175.9(3) . . . . ?
C64 C37 C38 C77 -2.4(6) . . . . ?
C65 C51 C63 C39 0.8(5) . . . . ?
C66 C80 C81 C71 1.2(8) . . . . ?
C70 C25 C53 C72 -0.4(5) . . . . ?
C71 C42 C45 C34 -178.7(3) . . . . ?
C71 C42 C45 C66 2.6(5) . . . . ?
C72 C84 C85 C70 0.5(8) . . . . ?
C74 N2 C6 C5 -175.1(3) . . . . ?
C74 N2 C6 C30 4.6(4) . . . . ?
C74 N2 C32 C28 175.6(3) . . . . ?
C74 N2 C32 C61 -3.4(5) . . . . ?
C78 N1 C15 C3 177.1(3) . . . . ?
C78 N1 C15 C18 -1.6(4) . . . . ?
C78 N1 C35 C27 -177.0(3) . . . . ?
C78 N1 C35 C57 0.9(5) . . . . ?
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 -0.500 -0.500 0.000 869.3 204.6 '8 CH3CH2OH'
