#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:34:09 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717317.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_7717317
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         'C79 H58 Br Cu N3 P3'
_chemical_formula_sum            'C79 H58 Br Cu N3 P3'
_chemical_formula_weight         1285.64
_chemical_name_systematic        123
_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             2023-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7946(2)
_cell_length_b                   13.5185(2)
_cell_length_c                   37.9095(6)
_cell_measurement_reflns_used    21657
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4420
_cell_measurement_theta_min      2.3630
_cell_volume                     7020.35(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  75.00   0.50    0.47    --   47.64  71.00-115.00   50
  2  ω     94.00 162.00   0.50    1.89    --  106.49  15.00-150.00  136
  3  ω     99.00 177.00   0.50    1.89    --  106.49  15.00-180.00  156
  4  ω     95.00 175.00   0.50    1.89    --  106.49  71.00-115.00  160
  5  ω    106.00 138.00   0.50    1.89    --  106.49  15.00   0.00   64
  6  ω    127.00 164.00   0.50    1.89    --  106.49  45.00 120.00   74
  7  ω   -107.00 -28.00   0.50    0.47    --  -47.64 -71.00 113.00  158
  8  ω    -75.00 -50.00   0.50    1.89    --  -86.25  71.00-115.00   50
  9  ω    -49.00 -15.00   0.50    1.89    --  -86.25  45.00  60.00   68
 10  ω    -48.00 -16.00   0.50    1.89    --  -86.25  45.00  90.00   64
 11  ω   -120.00 -95.00   0.50    0.47    --  -47.64-125.00 -60.00   50
 12  ω   -120.00 -81.00   0.50    0.47    --  -47.64-125.00-120.00   78
 13  ω     -3.00  55.00   0.50    0.47    --   47.64 -71.00 113.00  116
 14  ω     39.00  69.00   0.50    1.89    --  106.49 -61.00 150.00   60
 15  ω     34.00  88.00   0.50    1.89    --  106.49 -71.00 113.00  108
 16  ω     39.00  71.00   0.50    1.89    --  106.49 -61.00  30.00   64
 17  ω     40.00  70.00   0.50    1.89    --  106.49 -61.00   0.00   60
 18  ω     47.00  79.00   0.50    1.89    --  106.49 -77.00 -30.00   64
 19  ω     34.00  60.00   0.50    1.89    --  106.49 -61.00 -90.00   52
 20  ω     42.00  68.00   0.50    1.89    --  106.49 -61.00-120.00   52
 21  ω     37.00  71.00   0.50    1.89    --  106.49 -61.00-180.00   68
 22  ω     36.00  62.00   0.50    1.89    --  106.49 -61.00  60.00   52
 23  ω     34.00  60.00   0.50    1.89    --  106.49 -61.00-150.00   52
 24  ω     38.00  70.00   0.50    1.89    --  106.49 -61.00 -30.00   64
 25  ω    -67.00  25.00   0.50    0.47    --  -47.64  71.00-115.00  184
 26  ω     49.00  96.00   0.50    1.89    --  106.49 -94.00-180.00   94
;
_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      -0.0340977000
_diffrn_orient_matrix_UB_12      -0.0910541000
_diffrn_orient_matrix_UB_13      0.0196647000
_diffrn_orient_matrix_UB_21      -0.0984086000
_diffrn_orient_matrix_UB_22      0.0018968000
_diffrn_orient_matrix_UB_23      -0.0238717000
_diffrn_orient_matrix_UB_31      0.0424350000
_diffrn_orient_matrix_UB_32      -0.0685831000
_diffrn_orient_matrix_UB_33      -0.0267707000
_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  0.0671
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            45974
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.830
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51283
_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    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         14089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.1005
_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)+(0.0433P)²+106.7680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12001
_reflns_number_total             14089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02469a2.cif
_cod_data_source_block           li-cz-s1-br
_cod_depositor_comments
'Adding full bibliography for 7717316--7717322.cif.'
_cod_database_code               7717317
_shelx_shelxl_version_number     2018/3
_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   0.803
_shelx_estimated_absorpt_t_min   0.773
_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:
 C68(H68), C70(H70), C30(H30), C45(H45), C71(H71), C27(H27), C37(H37),
 C40(H40), C51(H51), C39(H39), C77(H77), C65(H65), C33(H33), C31(H31), C43(H43),
  C64(H64), C78(H78), C66(H66), C52(H52), C15(H15), C62(H62), C75(H75),
 C57(H57), C41(H41), C63(H63), C48(H48), C42(H42), C36(H36), C21(H21), C55(H55),
  C76(H76), C17(H17), C18(H18), C58(H58), C34(H34), C46(H46), C35(H35),
 C49(H49), C54(H54), C47(H47), C1(H1), C9(H9), C16(H16), C24(H24), C53(H53),
 C60(H60), C12(H12), C59(H59), C22(H22), C23(H23), C5(H5), C11(H11), C10(H10),
 C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C)
;
_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 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.589
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
Br1 Br 0.75224(5) 0.23111(6) 0.62402(2) 0.0339(2) Uani 1 1 d . . . . .
Cu1 Cu 0.63316(6) 0.16408(7) 0.66023(3) 0.0231(2) Uani 1 1 d . . . . .
P3 P 0.71646(12) 0.07070(11) 0.70324(4) 0.0236(3) Uani 1 1 d . . . . .
P2 P 0.51733(11) 0.07495(11) 0.62536(4) 0.0215(3) Uani 1 1 d . . . . .
P1 P 0.51943(11) 0.28369(11) 0.66423(4) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.5307(4) -0.0242(4) 0.83326(15) 0.0295(12) Uani 1 1 d . . . . .
N2 N 0.2237(4) 0.3901(4) 0.57278(16) 0.0295(12) Uani 1 1 d . . . . .
N3 N 0.2509(4) 0.2177(5) 0.52881(17) 0.0373(14) Uani 1 1 d . . . . .
C68 C 0.5670(4) 0.0557(4) 0.74579(18) 0.0239(13) Uani 1 1 d . . . . .
H68 H 0.526933 0.079920 0.725541 0.029 Uiso 1 1 calc R U . . .
C69 C 0.5258(5) 0.0325(4) 0.77677(18) 0.0250(13) Uani 1 1 d . . . . .
C44 C 0.5356(5) -0.0011(4) 0.58677(18) 0.0262(13) Uani 1 1 d . . . . .
C32 C 0.5436(4) 0.4148(4) 0.65581(18) 0.0246(13) Uani 1 1 d . . . . .
C70 C 0.6876(5) -0.0169(5) 0.80585(18) 0.0292(14) Uani 1 1 d . . . . .
H70 H 0.728496 -0.041120 0.825903 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2920(5) 0.3140(5) 0.58351(18) 0.0282(14) Uani 1 1 d . . . . .
C72 C 0.5865(5) -0.0050(5) 0.80672(18) 0.0264(13) Uani 1 1 d . . . . .
C30 C 0.3711(5) 0.1570(5) 0.57614(18) 0.0266(14) Uani 1 1 d . . . . .
H30 H 0.376335 0.097795 0.563004 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4763(5) -0.0812(5) 0.5753(2) 0.0334(15) Uani 1 1 d . . . . .
H45 H 0.422569 -0.098189 0.587630 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4250(5) 0.2582(5) 0.62673(18) 0.0248(13) Uani 1 1 d . . . . .
C71 C 0.7250(5) 0.0077(4) 0.77508(18) 0.0273(14) Uani 1 1 d . . . . .
H71 H 0.793146 0.000501 0.774203 0.033 Uiso 1 1 calc R U . . .
C67 C 0.6668(5) 0.0433(5) 0.74468(18) 0.0281(14) Uani 1 1 d . . . . .
C27 C 0.3550(5) 0.3285(4) 0.61449(18) 0.0246(13) Uani 1 1 d . . . . .
H27 H 0.350278 0.387745 0.627644 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3592(4) 0.3084(5) 0.7046(2) 0.0277(14) Uani 1 1 d . . . . .
H37 H 0.317418 0.307811 0.682781 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4805(5) 0.3069(5) 0.76800(19) 0.0282(14) Uani 1 1 d . . . . .
H40 H 0.522197 0.305728 0.789807 0.034 Uiso 1 1 calc R U . . .
C73 C 0.4275(5) 0.0379(5) 0.78709(18) 0.0259(13) Uani 1 1 d . . . . .
C61 C 0.8406(5) 0.1161(5) 0.71691(17) 0.0255(13) Uani 1 1 d . . . . .
C51 C 0.7356(5) -0.1395(5) 0.7042(2) 0.0302(15) Uani 1 1 d . . . . .
H51 H 0.718468 -0.137808 0.727735 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3029(5) 0.2297(5) 0.56301(19) 0.0293(14) Uani 1 1 d . . . . .
C39 C 0.5183(5) 0.2893(4) 0.73632(18) 0.0274(14) Uani 1 1 d . . . . .
H39 H 0.585968 0.275880 0.736442 0.033 Uiso 1 1 calc R U . . .
C77 C 0.2600(5) 0.0732(5) 0.7899(2) 0.0360(17) Uani 1 1 d . . . . .
H77 H 0.199152 0.098346 0.779336 0.043 Uiso 1 1 calc R U . . .
C65 C 1.0137(5) 0.0906(5) 0.7311(2) 0.0318(15) Uani 1 1 d . . . . .
H65 H 1.068290 0.047296 0.734616 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5257(6) 0.4897(5) 0.6797(2) 0.0343(16) Uani 1 1 d . . . . .
H33 H 0.501375 0.473662 0.701444 0.041 Uiso 1 1 calc R U . . .
C56 C 0.4442(5) -0.0044(5) 0.65079(18) 0.0265(13) Uani 1 1 d . . . . .
C38 C 0.4575(5) 0.2912(4) 0.70428(18) 0.0241(13) Uani 1 1 d . . . . .
C31 C 0.5740(5) 0.4413(5) 0.6238(2) 0.0356(16) Uani 1 1 d . . . . .
H31 H 0.584062 0.391233 0.607041 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7409(5) -0.0520(5) 0.68527(19) 0.0288(14) Uani 1 1 d . . . . .
C74 C 0.4338(5) 0.0019(5) 0.82195(19) 0.0294(14) Uani 1 1 d . . . . .
C20 C 0.2462(5) 0.4912(5) 0.5708(2) 0.0335(16) Uani 1 1 d . . . . .
C43 C 0.6115(5) 0.0240(5) 0.5679(2) 0.0329(15) Uani 1 1 d . . . . .
H43 H 0.652367 0.078435 0.575457 0.039 Uiso 1 1 calc R U . . .
C64 C 1.0273(6) 0.1917(5) 0.7347(2) 0.0389(18) Uani 1 1 d . . . . .
H64 H 1.090982 0.217924 0.740676 0.047 Uiso 1 1 calc R U . . .
C78 C 0.3394(5) 0.0752(5) 0.7709(2) 0.0298(15) Uani 1 1 d . . . . .
H78 H 0.333967 0.101157 0.747447 0.036 Uiso 1 1 calc R U . . .
C66 C 0.9205(5) 0.0523(5) 0.72249(19) 0.0286(14) Uani 1 1 d . . . . .
H66 H 0.911125 -0.017179 0.720372 0.034 Uiso 1 1 calc R U . . .
C52 C 0.7555(5) -0.2298(5) 0.6887(2) 0.0373(17) Uani 1 1 d . . . . .
H52 H 0.753592 -0.289406 0.701855 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0689(5) 0.2927(5) 0.5612(2) 0.0338(16) Uani 1 1 d . . . . .
H15 H 0.097568 0.230807 0.568233 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1233(5) 0.3766(5) 0.56186(18) 0.0295(14) Uani 1 1 d . . . . .
C62 C 0.8553(5) 0.2170(5) 0.72019(19) 0.0323(15) Uani 1 1 d . . . . .
H62 H 0.801334 0.260791 0.715909 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3543(6) -0.0010(6) 0.8410(2) 0.0393(17) Uani 1 1 d . . . . .
H75 H 0.359277 -0.026751 0.864500 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0826(5) 0.4701(5) 0.55240(19) 0.0334(16) Uani 1 1 d . . . . .
C57 C 0.4854(5) -0.0935(5) 0.6636(2) 0.0355(16) Uani 1 1 d . . . . .
H57 H 0.547796 -0.113147 0.657870 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3818(5) 0.3262(5) 0.7678(2) 0.0348(16) Uani 1 1 d . . . . .
H41 H 0.356053 0.339300 0.789540 0.042 Uiso 1 1 calc R U . . .
C63 C 0.9475(6) 0.2546(5) 0.7296(2) 0.0409(19) Uani 1 1 d . . . . .
H63 H 0.956446 0.323932 0.732592 0.049 Uiso 1 1 calc R U . . .
C48 C 0.6290(6) -0.0295(6) 0.5381(2) 0.0394(17) Uani 1 1 d . . . . .
H48 H 0.679856 -0.009695 0.524726 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4304(5) 0.1703(4) 0.60773(18) 0.0255(13) Uani 1 1 d . . . . .
C42 C 0.3201(6) 0.3265(5) 0.7359(2) 0.0370(17) Uani 1 1 d . . . . .
H42 H 0.252253 0.339011 0.735724 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5903(6) 0.5389(6) 0.6156(2) 0.0415(18) Uani 1 1 d . . . . .
H36 H 0.612898 0.555272 0.593577 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3357(5) 0.5396(6) 0.5782(2) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.394135 0.504491 0.585794 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3556(6) 0.0237(6) 0.6603(2) 0.0435(19) Uani 1 1 d . . . . .
H55 H 0.328013 0.085165 0.652164 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1598(5) 0.1521(7) 0.4808(2) 0.043(2) Uani 1 1 d . . . . .
C76 C 0.2670(5) 0.0354(6) 0.8242(2) 0.0402(18) Uani 1 1 d . . . . .
H76 H 0.210634 0.034441 0.836342 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0719(5) 0.3925(6) 0.5397(2) 0.0405(18) Uani 1 1 d . . . . .
H17 H -0.139836 0.396072 0.531886 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1592(5) 0.5427(5) 0.5578(2) 0.0354(16) Uani 1 1 d . . . . .
C18 C -0.0176(5) 0.4770(6) 0.5407(2) 0.0371(17) Uani 1 1 d . . . . .
H18 H -0.046626 0.538705 0.533601 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2009(6) 0.1328(6) 0.5164(2) 0.0431(19) Uani 1 1 d . . . . .
C58 C 0.4347(6) -0.1530(6) 0.6846(2) 0.046(2) Uani 1 1 d . . . . .
H58 H 0.462133 -0.214478 0.692750 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5436(7) 0.5869(6) 0.6716(2) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.535022 0.637093 0.688441 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2452(6) 0.2902(7) 0.5002(2) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.4952(6) -0.1355(5) 0.5462(2) 0.0400(18) Uani 1 1 d . . . . .
H46 H 0.454857 -0.190310 0.538722 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5738(6) 0.6127(6) 0.6394(2) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.583060 0.680176 0.633696 0.056 Uiso 1 1 calc R U . . .
C49 C 0.7653(5) -0.0550(5) 0.6509(2) 0.0354(16) Uani 1 1 d . . . . .
H49 H 0.770360 0.004988 0.638151 0.043 Uiso 1 1 calc R U . . .
C54 C 0.7827(7) -0.1448(6) 0.6348(3) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.797451 -0.146531 0.610934 0.059 Uiso 1 1 calc R U . . .
C47 C 0.5732(6) -0.1107(6) 0.5277(2) 0.0413(18) Uani 1 1 d . . . . .
H47 H 0.587523 -0.149528 0.508070 0.050 Uiso 1 1 calc R U . . .
C1 C 0.1889(5) 0.0475(6) 0.5335(3) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.214260 0.038916 0.557747 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2938(7) 0.3785(6) 0.4994(2) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.334797 0.402738 0.519431 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0306(6) 0.3010(6) 0.5498(2) 0.0396(18) Uani 1 1 d . . . . .
H16 H -0.070775 0.243718 0.548938 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1637(7) 0.6449(7) 0.5534(3) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.106821 0.680856 0.544550 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7781(7) -0.2323(6) 0.6541(2) 0.048(2) Uani 1 1 d . . . . .
H53 H 0.790556 -0.293922 0.643470 0.058 Uiso 1 1 calc R U . . .
C79 C 0.5652(6) -0.0607(7) 0.8687(2) 0.046(2) Uani 1 1 d . . . . .
H79A H 0.625702 -0.098185 0.867858 0.069 Uiso 1 1 calc R U . . .
H79B H 0.515493 -0.103780 0.877000 0.069 Uiso 1 1 calc R U . . .
H79C H 0.577614 -0.004632 0.884961 0.069 Uiso 1 1 calc R U . . .
C60 C 0.3053(6) -0.0364(7) 0.6818(3) 0.059(3) Uani 1 1 d . . . . .
H60 H 0.243544 -0.016660 0.688161 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1716(7) 0.3024(8) 0.4391(2) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.130722 0.277896 0.419133 0.068 Uiso 1 1 calc R U . . .
C59 C 0.3467(7) -0.1256(7) 0.6939(3) 0.060(3) Uani 1 1 d . . . . .
H59 H 0.313349 -0.167274 0.708672 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1884(7) 0.2490(7) 0.4712(2) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.3350(8) 0.6420(7) 0.5740(3) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.394311 0.677411 0.579734 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2519(8) 0.6939(7) 0.5620(3) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.254872 0.763704 0.559448 0.085 Uiso 1 1 calc R U . . .
C5 C 0.0984(7) -0.0153(8) 0.4800(3) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.064108 -0.068142 0.467641 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2197(8) 0.3955(9) 0.4386(3) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.210232 0.434630 0.417675 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2798(8) 0.4306(9) 0.4676(3) 0.067(3) Uani 1 1 d . . . . .
H10 H 0.312398 0.491978 0.465804 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1365(7) -0.0298(8) 0.5140(3) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.128438 -0.091931 0.525009 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1074(7) 0.0743(9) 0.4623(3) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.078946 0.082678 0.438376 0.080 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'
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
P3 Cu1 Br1 107.12(6) . . ?
P3 Cu1 P2 112.48(7) . . ?
P3 Cu1 P1 130.16(7) . . ?
P2 Cu1 Br1 109.93(6) . . ?
P1 Cu1 Br1 106.84(6) . . ?
P1 Cu1 P2 88.43(6) . . ?
C67 P3 Cu1 121.5(2) . . ?
C67 P3 C61 104.9(3) . . ?
C67 P3 C50 103.9(3) . . ?
C61 P3 Cu1 113.2(2) . . ?
C61 P3 C50 101.6(3) . . ?
C50 P3 Cu1 109.6(2) . . ?
C44 P2 Cu1 127.2(2) . . ?
C44 P2 C29 104.5(3) . . ?
C56 P2 Cu1 113.3(2) . . ?
C56 P2 C44 103.3(3) . . ?
C56 P2 C29 103.1(3) . . ?
C29 P2 Cu1 102.9(2) . . ?
C32 P1 Cu1 122.3(2) . . ?
C32 P1 C28 99.9(3) . . ?
C28 P1 Cu1 104.3(2) . . ?
C38 P1 Cu1 119.2(2) . . ?
C38 P1 C32 101.7(3) . . ?
C38 P1 C28 107.1(3) . . ?
C72 N1 C74 109.1(6) . . ?
C72 N1 C79 126.4(6) . . ?
C74 N1 C79 124.3(6) . . ?
C20 N2 C26 125.2(6) . . ?
C20 N2 C13 109.0(5) . . ?
C13 N2 C26 125.9(6) . . ?
C25 N3 C8 125.6(7) . . ?
C2 N3 C25 125.6(7) . . ?
C2 N3 C8 108.7(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 119.9(6) . . ?
C68 C69 C72 119.4(6) . . ?
C68 C69 C73 134.2(6) . . ?
C72 C69 C73 106.4(6) . . ?
C45 C44 P2 123.6(5) . . ?
C43 C44 P2 117.5(5) . . ?
C43 C44 C45 118.9(6) . . ?
C33 C32 P1 122.4(5) . . ?
C31 C32 P1 118.9(5) . . ?
C31 C32 C33 118.6(6) . . ?
C72 C70 H70 121.2 . . ?
C71 C70 H70 121.2 . . ?
C71 C70 C72 117.7(6) . . ?
C27 C26 N2 117.9(6) . . ?
C27 C26 C25 119.1(6) . . ?
C25 C26 N2 122.8(6) . . ?
N1 C72 C69 109.1(6) . . ?
N1 C72 C70 130.0(6) . . ?
C70 C72 C69 120.9(6) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C25 121.2(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45 119.8 . . ?
C27 C28 P1 121.9(5) . . ?
C27 C28 C29 119.0(6) . . ?
C29 C28 P1 118.8(5) . . ?
C70 C71 H71 118.5 . . ?
C70 C71 C67 122.9(6) . . ?
C67 C71 H71 118.5 . . ?
C68 C67 P3 118.3(5) . . ?
C68 C67 C71 119.1(6) . . ?
C71 C67 P3 122.5(5) . . ?
C26 C27 C28 121.7(6) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C38 C37 H37 119.3 . . ?
C38 C37 C42 121.4(7) . . ?
C42 C37 H37 119.3 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(7) . . ?
C41 C40 H40 120.0 . . ?
C74 C73 C69 106.3(6) . . ?
C78 C73 C69 133.8(6) . . ?
C78 C73 C74 119.7(6) . . ?
C66 C61 P3 122.0(5) . . ?
C62 C61 P3 118.5(5) . . ?
C62 C61 C66 119.4(6) . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(7) . . ?
C52 C51 H51 119.9 . . ?
C26 C25 N3 121.8(6) . . ?
C26 C25 C30 118.9(6) . . ?
C30 C25 N3 119.2(6) . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C38 C39 H39 119.9 . . ?
C78 C77 H77 119.2 . . ?
C78 C77 C76 121.6(7) . . ?
C76 C77 H77 119.2 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(7) . . ?
C66 C65 H65 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C57 C56 P2 117.7(5) . . ?
C55 C56 P2 122.9(5) . . ?
C55 C56 C57 119.2(6) . . ?
C37 C38 P1 124.9(5) . . ?
C37 C38 C39 119.3(6) . . ?
C39 C38 P1 115.5(5) . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C36 121.5(7) . . ?
C36 C31 H31 119.2 . . ?
C51 C50 P3 123.6(5) . . ?
C49 C50 P3 116.7(5) . . ?
C49 C50 C51 119.7(6) . . ?
N1 C74 C73 109.1(6) . . ?
C75 C74 N1 128.3(7) . . ?
C75 C74 C73 122.6(6) . . ?
N2 C20 C19 108.2(6) . . ?
C21 C20 N2 129.8(6) . . ?
C21 C20 C19 122.0(7) . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C48 120.7(7) . . ?
C48 C43 H43 119.7 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.8(7) . . ?
C63 C64 H64 120.1 . . ?
C73 C78 H78 121.1 . . ?
C77 C78 C73 117.9(7) . . ?
C77 C78 H78 121.1 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.9(6) . . ?
C65 C66 H66 120.1 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(7) . . ?
C53 C52 H52 120.1 . . ?
C13 C15 H15 121.3 . . ?
C13 C15 C16 117.4(7) . . ?
C16 C15 H15 121.3 . . ?
N2 C13 C14 107.9(6) . . ?
C15 C13 N2 129.4(6) . . ?
C15 C13 C14 122.7(7) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(7) . . ?
C63 C62 H62 119.7 . . ?
C74 C75 H75 121.7 . . ?
C74 C75 C76 116.6(7) . . ?
C76 C75 H75 121.7 . . ?
C13 C14 C19 108.1(6) . . ?
C18 C14 C13 119.1(7) . . ?
C18 C14 C19 132.7(7) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.4(7) . . ?
C58 C57 H57 120.3 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.2(6) . . ?
C62 C63 H63 119.9 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.3(7) . . ?
C47 C48 H48 119.8 . . ?
C30 C29 P2 121.4(5) . . ?
C30 C29 C28 119.8(6) . . ?
C28 C29 P2 118.8(5) . . ?
C37 C42 C41 119.0(7) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.8(8) . . ?
C35 C36 H36 120.1 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.6(7) . . ?
C22 C21 H21 121.7 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C60 121.0(7) . . ?
C60 C55 H55 119.5 . . ?
C2 C3 C7 108.5(7) . . ?
C6 C3 C2 117.2(9) . . ?
C6 C3 C7 134.2(9) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 C77 121.6(7) . . ?
C75 C76 H76 119.2 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 121.9(7) . . ?
C16 C17 H17 119.0 . . ?
C20 C19 C14 106.9(6) . . ?
C24 C19 C20 118.6(8) . . ?
C24 C19 C14 134.6(7) . . ?
C14 C18 H18 121.0 . . ?
C17 C18 C14 118.1(7) . . ?
C17 C18 H18 121.0 . . ?
N3 C2 C3 107.2(8) . . ?
C1 C2 N3 128.9(8) . . ?
C1 C2 C3 123.9(8) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.5(7) . . ?
C59 C58 H58 119.3 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(8) . . ?
C35 C34 H34 119.3 . . ?
C9 C8 N3 128.2(8) . . ?
C9 C8 C7 124.3(9) . . ?
C7 C8 N3 107.2(8) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C36 C35 H35 120.5 . . ?
C34 C35 C36 119.0(7) . . ?
C34 C35 H35 120.5 . . ?
C50 C49 H49 119.6 . . ?
C50 C49 C54 120.7(7) . . ?
C54 C49 H49 119.6 . . ?
C49 C54 H54 120.4 . . ?
C49 C54 C53 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
C48 C47 C46 119.3(7) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C2 C1 H1 121.3 . . ?
C2 C1 C4 117.4(9) . . ?
C4 C1 H1 121.3 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.2(10) . . ?
C10 C9 H9 121.9 . . ?
C15 C16 C17 120.7(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(8) . . ?
C23 C24 H24 120.2 . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
N1 C79 H79A 109.5 . . ?
N1 C79 H79B 109.5 . . ?
N1 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C55 C60 H60 120.5 . . ?
C59 C60 C55 119.1(7) . . ?
C59 C60 H60 120.5 . . ?
C7 C12 H12 122.1 . . ?
C7 C12 C11 115.8(9) . . ?
C11 C12 H12 122.1 . . ?
C58 C59 C60 119.8(7) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C8 C7 C3 108.3(8) . . ?
C8 C7 C12 119.8(10) . . ?
C12 C7 C3 131.8(9) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(9) . . ?
C23 C22 H22 118.7 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(9) . . ?
C22 C23 H23 119.8 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(9) . . ?
C6 C5 H5 118.6 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(9) . . ?
C10 C11 H11 119.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(11) . . ?
C11 C10 H10 119.1 . . ?
C1 C4 H4 119.8 . . ?
C5 C4 C1 120.4(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C6 H6 120.9 . . ?
C5 C6 C3 118.3(10) . . ?
C5 C6 H6 120.9 . . ?
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
Br1 Cu1 2.4361(11) . ?
Cu1 P3 2.2653(19) . ?
Cu1 P2 2.2926(18) . ?
Cu1 P1 2.2705(17) . ?
P3 C67 1.824(7) . ?
P3 C61 1.835(7) . ?
P3 C50 1.840(7) . ?
P2 C44 1.830(7) . ?
P2 C56 1.824(7) . ?
P2 C29 1.833(7) . ?
P1 C32 1.839(6) . ?
P1 C28 1.844(7) . ?
P1 C38 1.831(6) . ?
N1 C72 1.362(9) . ?
N1 C74 1.401(8) . ?
N1 C79 1.456(9) . ?
N2 C26 1.421(8) . ?
N2 C20 1.406(9) . ?
N2 C13 1.409(9) . ?
N3 C25 1.415(9) . ?
N3 C2 1.393(10) . ?
N3 C8 1.457(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.399(9) . ?
C68 C67 1.392(9) . ?
C69 C72 1.422(9) . ?
C69 C73 1.457(9) . ?
C44 C45 1.395(9) . ?
C44 C43 1.377(10) . ?
C32 C33 1.400(9) . ?
C32 C31 1.376(10) . ?
C70 H70 0.9500 . ?
C70 C72 1.408(9) . ?
C70 C71 1.371(10) . ?
C26 C27 1.390(10) . ?
C26 C25 1.397(9) . ?
C30 H30 0.9500 . ?
C30 C25 1.411(9) . ?
C30 C29 1.380(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(10) . ?
C28 C27 1.395(9) . ?
C28 C29 1.396(9) . ?
C71 H71 0.9500 . ?
C71 C67 1.409(10) . ?
C27 H27 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.377(8) . ?
C37 C42 1.385(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.385(10) . ?
C40 C41 1.386(10) . ?
C73 C74 1.401(10) . ?
C73 C78 1.391(9) . ?
C61 C66 1.396(9) . ?
C61 C62 1.382(9) . ?
C51 H51 0.9500 . ?
C51 C50 1.389(9) . ?
C51 C52 1.397(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(10) . ?
C77 C76 1.388(11) . ?
C65 H65 0.9500 . ?
C65 C64 1.384(10) . ?
C65 C66 1.390(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(10) . ?
C56 C57 1.395(10) . ?
C56 C55 1.369(10) . ?
C31 H31 0.9500 . ?
C31 C36 1.380(10) . ?
C50 C49 1.385(10) . ?
C74 C75 1.384(10) . ?
C20 C21 1.397(10) . ?
C20 C19 1.424(10) . ?
C43 H43 0.9500 . ?
C43 C48 1.388(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.386(11) . ?
C78 H78 0.9500 . ?
C66 H66 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.382(12) . ?
C15 H15 0.9500 . ?
C15 C13 1.359(10) . ?
C15 C16 1.394(10) . ?
C13 C14 1.412(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(10) . ?
C14 C19 1.439(11) . ?
C14 C18 1.404(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(11) . ?
C63 H63 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.371(11) . ?
C42 H42 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(12) . ?
C55 H55 0.9500 . ?
C55 C60 1.393(11) . ?
C3 C2 1.426(12) . ?
C3 C7 1.427(14) . ?
C3 C6 1.415(13) . ?
C76 H76 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.364(12) . ?
C17 C16 1.398(11) . ?
C19 C24 1.393(11) . ?
C18 H18 0.9500 . ?
C2 C1 1.344(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.356(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(13) . ?
C8 C9 1.372(13) . ?
C8 C7 1.389(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(11) . ?
C35 H35 0.9500 . ?
C49 H49 0.9500 . ?
C49 C54 1.392(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.398(12) . ?
C47 H47 0.9500 . ?
C1 H1 0.9500 . ?
C1 C4 1.427(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(13) . ?
C16 H16 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.390(14) . ?
C53 H53 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.388(12) . ?
C12 H12 0.9500 . ?
C12 C7 1.410(13) . ?
C12 C11 1.424(16) . ?
C59 H59 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(14) . ?
C23 H23 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.346(15) . ?
C5 C6 1.399(16) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(16) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 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
Cu1 P3 C67 C68 18.2(6) . . . . ?
Cu1 P3 C67 C71 -163.6(4) . . . . ?
Cu1 P3 C61 C66 -136.9(5) . . . . ?
Cu1 P3 C61 C62 40.2(6) . . . . ?
Cu1 P3 C50 C51 -140.7(5) . . . . ?
Cu1 P3 C50 C49 39.1(6) . . . . ?
Cu1 P2 C44 C45 154.0(5) . . . . ?
Cu1 P2 C44 C43 -27.1(7) . . . . ?
Cu1 P2 C56 C57 -78.8(6) . . . . ?
Cu1 P2 C56 C55 95.2(7) . . . . ?
Cu1 P2 C29 C30 155.0(5) . . . . ?
Cu1 P2 C29 C28 -24.5(5) . . . . ?
Cu1 P1 C32 C33 -128.9(5) . . . . ?
Cu1 P1 C32 C31 55.7(6) . . . . ?
Cu1 P1 C28 C27 -163.6(5) . . . . ?
Cu1 P1 C28 C29 9.3(5) . . . . ?
Cu1 P1 C38 C37 -137.8(5) . . . . ?
Cu1 P1 C38 C39 49.1(5) . . . . ?
P3 C61 C66 C65 176.9(5) . . . . ?
P3 C61 C62 C63 -178.5(6) . . . . ?
P3 C50 C49 C54 -178.4(7) . . . . ?
P2 C44 C45 C46 -179.4(6) . . . . ?
P2 C44 C43 C48 -179.1(6) . . . . ?
P2 C56 C57 C58 176.4(7) . . . . ?
P2 C56 C55 C60 -175.5(8) . . . . ?
P1 C32 C33 C34 -178.8(6) . . . . ?
P1 C32 C31 C36 177.9(6) . . . . ?
P1 C28 C27 C26 171.6(5) . . . . ?
P1 C28 C29 P2 10.5(7) . . . . ?
P1 C28 C29 C30 -169.0(5) . . . . ?
N1 C74 C75 C76 175.8(7) . . . . ?
N2 C26 C27 C28 -179.2(6) . . . . ?
N2 C26 C25 N3 4.5(11) . . . . ?
N2 C26 C25 C30 -178.7(6) . . . . ?
N2 C20 C21 C22 -179.4(9) . . . . ?
N2 C20 C19 C14 0.7(8) . . . . ?
N2 C20 C19 C24 -179.6(7) . . . . ?
N2 C13 C14 C19 -0.4(8) . . . . ?
N2 C13 C14 C18 -179.7(6) . . . . ?
N3 C2 C1 C4 -177.9(8) . . . . ?
N3 C8 C9 C10 175.7(7) . . . . ?
N3 C8 C7 C3 -0.9(9) . . . . ?
N3 C8 C7 C12 -178.9(7) . . . . ?
C68 C69 C72 N1 -178.6(6) . . . . ?
C68 C69 C72 C70 1.4(9) . . . . ?
C68 C69 C73 C74 179.1(7) . . . . ?
C68 C69 C73 C78 -5.8(13) . . . . ?
C69 C68 C67 P3 178.0(5) . . . . ?
C69 C68 C67 C71 -0.3(9) . . . . ?
C69 C73 C74 N1 0.4(7) . . . . ?
C69 C73 C74 C75 177.9(7) . . . . ?
C69 C73 C78 C77 -175.9(7) . . . . ?
C44 P2 C56 C57 62.2(6) . . . . ?
C44 P2 C56 C55 -123.8(7) . . . . ?
C44 P2 C29 C30 20.7(6) . . . . ?
C44 P2 C29 C28 -158.9(5) . . . . ?
C44 C45 C46 C47 -0.7(12) . . . . ?
C44 C43 C48 C47 -2.6(12) . . . . ?
C32 P1 C28 C27 -36.4(6) . . . . ?
C32 P1 C28 C29 136.5(5) . . . . ?
C32 P1 C38 C37 84.4(6) . . . . ?
C32 P1 C38 C39 -88.7(5) . . . . ?
C32 C33 C34 C35 3.6(13) . . . . ?
C32 C31 C36 C35 -1.6(12) . . . . ?
C70 C71 C67 P3 -177.2(5) . . . . ?
C70 C71 C67 C68 1.0(10) . . . . ?
C26 N2 C20 C21 0.2(13) . . . . ?
C26 N2 C20 C19 178.0(6) . . . . ?
C26 N2 C13 C15 4.6(12) . . . . ?
C26 N2 C13 C14 -178.1(6) . . . . ?
C72 N1 C74 C73 0.6(8) . . . . ?
C72 N1 C74 C75 -176.7(7) . . . . ?
C72 C69 C73 C74 -1.2(7) . . . . ?
C72 C69 C73 C78 173.9(7) . . . . ?
C72 C70 C71 C67 -0.4(10) . . . . ?
C45 C44 C43 C48 -0.1(11) . . . . ?
C45 C46 C47 C48 -2.1(13) . . . . ?
C28 P1 C32 C33 117.2(6) . . . . ?
C28 P1 C32 C31 -58.3(6) . . . . ?
C28 P1 C38 C37 -19.9(6) . . . . ?
C28 P1 C38 C39 167.0(5) . . . . ?
C71 C70 C72 N1 179.3(6) . . . . ?
C71 C70 C72 C69 -0.8(9) . . . . ?
C67 P3 C61 C66 88.5(6) . . . . ?
C67 P3 C61 C62 -94.5(6) . . . . ?
C67 P3 C50 C51 -9.5(7) . . . . ?
C67 P3 C50 C49 170.3(6) . . . . ?
C67 C68 C69 C72 -0.9(9) . . . . ?
C67 C68 C69 C73 178.8(7) . . . . ?
C27 C26 C25 N3 -170.6(7) . . . . ?
C27 C26 C25 C30 6.2(10) . . . . ?
C27 C28 C29 P2 -176.3(5) . . . . ?
C27 C28 C29 C30 4.1(9) . . . . ?
C40 C39 C38 P1 171.9(5) . . . . ?
C40 C39 C38 C37 -1.6(9) . . . . ?
C40 C41 C42 C37 -0.7(11) . . . . ?
C73 C69 C72 N1 1.6(7) . . . . ?
C73 C69 C72 C70 -178.3(6) . . . . ?
C73 C74 C75 C76 -1.2(12) . . . . ?
C61 P3 C67 C68 148.1(5) . . . . ?
C61 P3 C67 C71 -33.7(6) . . . . ?
C61 P3 C50 C51 99.2(6) . . . . ?
C61 P3 C50 C49 -80.9(6) . . . . ?
C61 C62 C63 C64 2.2(13) . . . . ?
C51 C50 C49 C54 1.4(12) . . . . ?
C51 C52 C53 C54 1.1(13) . . . . ?
C25 N3 C2 C3 -179.6(6) . . . . ?
C25 N3 C2 C1 1.7(13) . . . . ?
C25 N3 C8 C9 5.9(12) . . . . ?
C25 N3 C8 C7 179.3(7) . . . . ?
C25 C26 C27 C28 -3.9(10) . . . . ?
C25 C30 C29 P2 178.7(5) . . . . ?
C25 C30 C29 C28 -1.7(10) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C65 C64 C63 C62 -1.5(13) . . . . ?
C33 C32 C31 C36 2.3(11) . . . . ?
C33 C34 C35 C36 -2.8(14) . . . . ?
C56 P2 C44 C45 20.5(7) . . . . ?
C56 P2 C44 C43 -160.6(6) . . . . ?
C56 P2 C29 C30 -87.0(6) . . . . ?
C56 P2 C29 C28 93.5(5) . . . . ?
C56 C57 C58 C59 -1.7(14) . . . . ?
C56 C55 C60 C59 0.6(16) . . . . ?
C38 P1 C32 C33 7.2(6) . . . . ?
C38 P1 C32 C31 -168.2(5) . . . . ?
C38 P1 C28 C27 69.1(6) . . . . ?
C38 P1 C28 C29 -117.9(5) . . . . ?
C38 C37 C42 C41 -0.7(10) . . . . ?
C31 C32 C33 C34 -3.3(11) . . . . ?
C31 C36 C35 C34 1.8(13) . . . . ?
C50 P3 C67 C68 -105.7(5) . . . . ?
C50 P3 C67 C71 72.6(6) . . . . ?
C50 P3 C61 C66 -19.5(6) . . . . ?
C50 P3 C61 C62 157.6(6) . . . . ?
C50 C51 C52 C53 -1.6(11) . . . . ?
C50 C49 C54 C53 -2.0(13) . . . . ?
C74 N1 C72 C69 -1.4(7) . . . . ?
C74 N1 C72 C70 178.5(7) . . . . ?
C74 C73 C78 C77 -1.3(10) . . . . ?
C74 C75 C76 C77 -0.2(12) . . . . ?
C20 N2 C26 C27 48.3(10) . . . . ?
C20 N2 C26 C25 -126.9(8) . . . . ?
C20 N2 C13 C15 -176.4(7) . . . . ?
C20 N2 C13 C14 0.9(8) . . . . ?
C20 C21 C22 C23 -2.3(17) . . . . ?
C20 C19 C24 C23 -0.6(14) . . . . ?
C43 C44 C45 C46 1.8(11) . . . . ?
C43 C48 C47 C46 3.7(13) . . . . ?
C64 C65 C66 C61 0.9(11) . . . . ?
C78 C73 C74 N1 -175.5(6) . . . . ?
C78 C73 C74 C75 2.0(11) . . . . ?
C78 C77 C76 C75 0.8(12) . . . . ?
C66 C61 C62 C63 -1.4(11) . . . . ?
C66 C65 C64 C63 -0.1(12) . . . . ?
C52 C51 C50 P3 -179.8(5) . . . . ?
C52 C51 C50 C49 0.4(10) . . . . ?
C15 C13 C14 C19 177.1(7) . . . . ?
C15 C13 C14 C18 -2.2(11) . . . . ?
C13 N2 C26 C27 -132.9(7) . . . . ?
C13 N2 C26 C25 52.0(10) . . . . ?
C13 N2 C20 C21 -178.8(8) . . . . ?
C13 N2 C20 C19 -1.0(8) . . . . ?
C13 C15 C16 C17 -0.3(12) . . . . ?
C13 C14 C19 C20 -0.2(8) . . . . ?
C13 C14 C19 C24 -179.7(9) . . . . ?
C13 C14 C18 C17 1.5(11) . . . . ?
C62 C61 C66 C65 -0.2(10) . . . . ?
C14 C19 C24 C23 178.9(10) . . . . ?
C57 C56 C55 C60 -1.5(13) . . . . ?
C57 C58 C59 C60 0.8(17) . . . . ?
C41 C40 C39 C38 0.2(10) . . . . ?
C29 P2 C44 C45 -87.1(6) . . . . ?
C29 P2 C44 C43 91.8(6) . . . . ?
C29 P2 C56 C57 170.7(6) . . . . ?
C29 P2 C56 C55 -15.2(7) . . . . ?
C29 C30 C25 N3 173.4(6) . . . . ?
C29 C30 C25 C26 -3.5(10) . . . . ?
C29 C28 C27 C26 -1.3(10) . . . . ?
C42 C37 C38 P1 -171.0(5) . . . . ?
C42 C37 C38 C39 1.8(10) . . . . ?
C21 C20 C19 C14 178.7(7) . . . . ?
C21 C20 C19 C24 -1.7(12) . . . . ?
C21 C22 C23 C24 0.1(19) . . . . ?
C55 C56 C57 C58 2.1(12) . . . . ?
C55 C60 C59 C58 -0.2(18) . . . . ?
C3 C2 C1 C4 3.7(12) . . . . ?
C76 C77 C78 C73 0.0(11) . . . . ?
C19 C20 C21 C22 3.1(13) . . . . ?
C19 C14 C18 C17 -177.6(8) . . . . ?
C19 C24 C23 C22 1.4(17) . . . . ?
C18 C14 C19 C20 178.9(8) . . . . ?
C18 C14 C19 C24 -0.6(16) . . . . ?
C18 C17 C16 C15 -0.4(12) . . . . ?
C2 N3 C25 C26 -133.0(8) . . . . ?
C2 N3 C25 C30 50.1(10) . . . . ?
C2 N3 C8 C9 -171.2(8) . . . . ?
C2 N3 C8 C7 2.1(8) . . . . ?
C2 C3 C7 C8 -0.6(9) . . . . ?
C2 C3 C7 C12 177.1(9) . . . . ?
C2 C3 C6 C5 0.6(13) . . . . ?
C2 C1 C4 C5 -2.1(14) . . . . ?
C8 N3 C25 C26 50.2(10) . . . . ?
C8 N3 C25 C30 -126.6(7) . . . . ?
C8 N3 C2 C3 -2.5(8) . . . . ?
C8 N3 C2 C1 178.9(8) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
C49 C54 C53 C52 0.7(14) . . . . ?
C9 C8 C7 C3 172.8(7) . . . . ?
C9 C8 C7 C12 -5.2(13) . . . . ?
C16 C15 C13 N2 178.5(7) . . . . ?
C16 C15 C13 C14 1.5(11) . . . . ?
C16 C17 C18 C14 -0.2(12) . . . . ?
C79 N1 C72 C69 -178.1(7) . . . . ?
C79 N1 C72 C70 1.8(12) . . . . ?
C79 N1 C74 C73 177.4(7) . . . . ?
C79 N1 C74 C75 0.1(12) . . . . ?
C12 C11 C10 C9 -2.3(14) . . . . ?
C7 C3 C2 N3 1.9(9) . . . . ?
C7 C3 C2 C1 -179.3(8) . . . . ?
C7 C3 C6 C5 175.7(9) . . . . ?
C7 C8 C9 C10 3.4(12) . . . . ?
C7 C12 C11 C10 0.6(13) . . . . ?
C11 C12 C7 C3 -174.5(9) . . . . ?
C11 C12 C7 C8 3.0(12) . . . . ?
C4 C5 C6 C3 0.9(15) . . . . ?
C6 C3 C2 N3 178.3(7) . . . . ?
C6 C3 C2 C1 -3.0(12) . . . . ?
C6 C3 C7 C8 -176.1(9) . . . . ?
C6 C3 C7 C12 1.6(16) . . . . ?
C6 C5 C4 C1 -0.2(16) . . . . ?
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 0.000 681.1 189.1 '4 CH2Cl2'
2 0.500 -0.500 0.500 681.1 189.1 '4 CH2Cl2'
