#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:34:09 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717322.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_7717322
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 Cu I N4 P3, C H2 Cl2'
_chemical_formula_sum            'C87 H65 Cl2 Cu I N4 P3'
_chemical_formula_weight         1520.68
_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             2023-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-07-30 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.9400(10)
_cell_angle_beta                 100.9360(10)
_cell_angle_gamma                97.5010(10)
_cell_formula_units_Z            2
_cell_length_a                   10.38730(10)
_cell_length_b                   15.8741(2)
_cell_length_c                   24.5313(3)
_cell_measurement_reflns_used    28256
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6200
_cell_measurement_theta_min      2.8390
_cell_volume                     3869.47(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 129.00   0.50    0.91    --  106.49  61.00  60.00   74
  2  ω    153.00 178.00   0.50    0.91    --  106.49  61.00  60.00   50
  3  ω    112.00 154.00   0.50    0.91    --  106.49  45.00 150.00   84
  4  ω     83.00 178.00   0.50    0.91    --  106.49  78.00 157.00  190
  5  ω    135.00 177.00   0.50    0.91    --  106.49  30.00 120.00   84
  6  ω     95.00 120.00   0.50    0.23    --   47.70  78.00 157.00   50
  7  ω     46.00  72.00   0.50    0.23    --   47.70  78.00 157.00   52
  8  ω     93.00 177.00   0.50    0.91    --  106.49  15.00  90.00  168
  9  ω    134.00 166.00   0.50    0.91    --  106.49  30.00-120.00   64
 10  ω    104.00 129.00   0.50    0.91    --  106.49  30.00-120.00   50
 11  ω     36.00 162.00   0.50    0.91    --  106.49   0.00  30.00  252
 12  ω    -70.00  23.00   0.50    0.23    --  -47.70  78.00 157.00  186
 13  ω    -26.00  28.00   0.50    0.23    --  -47.70  19.00 150.00  108
 14  ω    -23.00  27.00   0.50    0.23    --  -47.70  19.00 -90.00  100
 15  ω    -26.00  25.00   0.50    0.23    --   47.70 -19.00 -60.00  102
 16  ω     34.00  60.00   0.50    0.91    --  106.49 -61.00-180.00   52
 17  ω     21.00  61.00   0.50    0.23    --   47.70 -78.00  32.00   80
 18  ω     41.00  68.00   0.50    0.91    --  106.49 -61.00  60.00   54
 19  ω     55.00  97.00   0.50    0.91    --  106.49 -78.00  32.00   84
 20  ω    -85.00 -14.00   0.50    0.23    --  -47.70 125.00 -60.00  142
 21  ω     35.00  62.00   0.50    0.91    --  106.49 -77.00 -60.00   54
 22  ω     42.00  67.00   0.50    0.91    --  106.49 -61.00-150.00   50
 23  ω    123.00 174.00   0.50    0.91    --  106.49 125.00  90.00  102
 24  ω     34.00 107.00   0.50    0.91    --  106.49-115.00 150.10  146
 25  ω     40.00  84.00   0.50    0.23    --   47.70-125.00 120.00   88
 26  ω     53.00 108.00   0.50    0.91    --  106.49-110.00  58.17  110
 27  ω     54.00 111.00   0.50    0.91    --  106.49-125.00   0.00  114
 28  ω     36.00  86.00   0.50    0.91    --  106.49 -94.00 -90.00  100
 29  ω     67.00  99.00   0.50    0.91    --  106.49 -94.00-120.00   64
 30  ω     40.00 107.00   0.50    0.91    --  106.49-104.00-141.33  134
 31  ω     37.00 105.00   0.50    0.91    --  106.49-125.00-180.00  136
 32  ω     71.00 111.00   0.50    0.91    --  106.49-125.00-120.00   80
 33  ω     35.00  78.00   0.50    0.91    --  106.49-125.00 -90.00   86
 34  ω   -106.00 -25.00   0.50    0.23    --  -47.70 -78.00  32.00  162
 35  ω   -135.00-110.00   0.50    0.91    --  -86.25 -78.00  32.00   50
 36  ω     40.00 105.00   0.50    0.91    --  106.49-125.00  60.00  130
 37  ω     85.00 110.00   0.50    0.91    --  106.49-125.00  30.00   50
 38  ω     45.00  72.00   0.50    0.91    --  106.49-125.00  30.00   54
 39  ω     82.00 111.00   0.50    0.91    --  106.49-125.00 150.00   58
 40  ω     46.00  74.00   0.50    0.91    --  106.49-125.00 150.00   56
 41  ω   -142.00 -97.00   0.50    0.91    --  -86.25 -94.00  90.00   90
 42  ω    -50.00 -16.00   0.50    0.91    --  -86.25  78.00 157.00   68
 43  ω    -50.00 -20.00   0.50    0.91    --  -86.25  45.00 -30.00   60
 44  ω    -44.00 -15.00   0.50    0.91    --  -86.25  45.00 -60.00   58
;
_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      0.0884097000
_diffrn_orient_matrix_UB_12      -0.0704127000
_diffrn_orient_matrix_UB_13      0.0046094000
_diffrn_orient_matrix_UB_21      0.0431076000
_diffrn_orient_matrix_UB_22      0.0158446000
_diffrn_orient_matrix_UB_23      -0.0547764000
_diffrn_orient_matrix_UB_31      0.1173954000
_diffrn_orient_matrix_UB_32      0.0686487000
_diffrn_orient_matrix_UB_33      0.0348491000
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.790
_diffrn_reflns_theta_min         2.857
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49493
_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    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0987P)²+7.0211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14170
_reflns_number_total             15702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02469a2.cif
_cod_data_source_block           cz-s2-i
_cod_depositor_comments
'Adding full bibliography for 7717316--7717322.cif.'
_cod_database_code               7717322
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P Cu I'
_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   0.862
_shelx_estimated_absorpt_t_min   0.784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C83(H83A,H83B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C22(H22), C26(H26), C32(H32), C36(H36), C38(H38),
 C40(H40), C44(H44), C46(H46), C50(H50), C54(H54), C56(H56), C58(H58), C62(H62),
  C66(H66), C74(H74), C82(H82), C84(H84), C86(H86), C11(H11), C23(H23),
 C47(H47), C3(H3), C25(H25), C13(H13), C53(H53), C27(H27), C55(H55), 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), C9(H9), C73(H73),
 C37(H37), C19(H19), C77(H77), C39(H39), C79(H79), C5(H5), C81(H81), C41(H41),
 C21(H21), C85(H85), C43(H43)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C75(H75A,H75B,H75C)
;
_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 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.676
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
I1 I 0.41530(2) 0.30346(2) 0.66809(2) 0.03365(9) Uani 1 1 d . . . . .
Cu1 Cu 0.16299(5) 0.29638(3) 0.66214(2) 0.02276(12) Uani 1 1 d . . . . .
P3 P 0.05880(8) 0.16070(5) 0.65899(3) 0.02013(17) Uani 1 1 d . . . . .
P1 P 0.09287(9) 0.37837(6) 0.59894(4) 0.02309(18) Uani 1 1 d . . . . .
P2 P 0.12968(9) 0.33574(6) 0.75210(4) 0.02279(18) Uani 1 1 d . . . . .
Cl2 Cl 0.4242(2) 0.03492(11) 0.74550(7) 0.0769(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5934(3) 0.17938(19) 0.82439(14) 0.1390(12) Uani 1 1 d . . . . .
N3 N 0.1153(3) 0.1455(2) 0.90713(12) 0.0271(6) Uani 1 1 d . . . . .
N4 N 0.1132(3) -0.0091(2) 0.82776(13) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.2451(4) 0.7481(2) 0.71212(14) 0.0323(7) Uani 1 1 d . . . . .
N1 N 0.3786(3) 0.3572(2) 0.40979(13) 0.0312(7) Uani 1 1 d . . . . .
C1 C 0.0831(3) 0.1532(2) 0.73426(13) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.1060(3) 0.2305(2) 0.77458(14) 0.0227(7) Uani 1 1 d . . . . .
C6 C 0.3106(4) 0.3740(2) 0.45243(15) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.1119(4) 0.1471(2) 0.84964(14) 0.0245(7) Uani 1 1 d . . . . .
C10 C -0.0835(4) 0.3578(2) 0.56571(17) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.1025(3) 0.0711(2) 0.81025(15) 0.0231(7) Uani 1 1 d . . . . .
C14 C 0.2150(4) 0.4519(2) 0.52014(16) 0.0267(7) Uani 1 1 d . . . . .
H14 H 0.193363 0.504692 0.537072 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1775(3) 0.3767(2) 0.54033(15) 0.0246(7) Uani 1 1 d . . . . .
C18 C 0.1168(4) 0.2260(2) 0.83122(15) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.127632 0.277778 0.858074 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2739(3) 0.2961(2) 0.47152(15) 0.0257(7) Uani 1 1 d . . . . .
C22 C 0.0845(3) 0.0747(2) 0.75293(14) 0.0230(7) Uani 1 1 d . . . . .
H22 H 0.073037 0.022693 0.726145 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1883(4) 0.6657(3) 0.68213(16) 0.0301(8) Uani 1 1 d . . . . .
C26 C -0.1310(4) 0.3383(2) 0.50731(16) 0.0288(7) Uani 1 1 d . . . . .
H26 H -0.070151 0.337898 0.482857 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1006(4) 0.0599(2) 0.62467(14) 0.0248(7) Uani 1 1 d . . . . .
C30 C -0.0201(4) 0.3805(2) 0.76041(16) 0.0296(8) Uani 1 1 d . . . . .
C32 C -0.1041(4) 0.0505(3) 0.89863(16) 0.0295(8) Uani 1 1 d . . . . .
H32 H -0.122636 0.034415 0.858635 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2559(4) 0.3984(2) 0.81225(16) 0.0301(8) Uani 1 1 d . . . . .
C36 C 0.1711(4) -0.0899(3) 0.57097(16) 0.0341(9) Uani 1 1 d . . . . .
H36 H 0.195474 -0.140806 0.552665 0.041 Uiso 1 1 calc R U . . .
C38 C 0.0389(4) 0.5516(3) 0.61698(16) 0.0291(8) Uani 1 1 d . . . . .
H38 H -0.041134 0.531468 0.589351 0.035 Uiso 1 1 calc R U . . .
C40 C 0.2401(4) 0.5199(2) 0.67266(15) 0.0274(7) Uani 1 1 d . . . . .
H40 H 0.296105 0.479873 0.683527 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0287(4) -0.0867(3) 0.80283(17) 0.0317(8) Uani 1 1 d . . . . .
C44 C 0.2088(3) 0.2985(2) 0.51631(15) 0.0256(7) Uani 1 1 d . . . . .
H44 H 0.186048 0.247335 0.530367 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2603(4) -0.0135(3) 0.58545(19) 0.0378(9) Uani 1 1 d . . . . .
H46 H 0.346256 -0.012166 0.577229 0.045 Uiso 1 1 calc R U . . .
C48 C 0.3662(4) 0.7428(3) 0.74543(16) 0.0329(8) Uani 1 1 d . . . . .
C50 C 0.0695(4) 0.6383(3) 0.64192(17) 0.0321(8) Uani 1 1 d . . . . .
H50 H 0.011713 0.677731 0.631989 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1241(4) 0.4926(2) 0.63175(15) 0.0261(7) Uani 1 1 d . . . . .
C54 C -0.2666(4) 0.3194(3) 0.48484(19) 0.0367(9) Uani 1 1 d . . . . .
H54 H -0.298427 0.305553 0.445046 0.044 Uiso 1 1 calc R U . . .
C56 C 0.2256(4) 0.0621(3) 0.61207(17) 0.0323(8) Uani 1 1 d . . . . .
H56 H 0.287186 0.114576 0.621495 0.039 Uiso 1 1 calc R U . . .
C58 C -0.3936(4) 0.1336(3) 0.59420(18) 0.0313(8) Uani 1 1 d . . . . .
H58 H -0.486023 0.131073 0.580193 0.038 Uiso 1 1 calc R U . . .
C60 C 0.2255(4) -0.0271(3) 0.86290(16) 0.0301(8) Uani 1 1 d . . . . .
C62 C 0.2819(4) 0.4526(3) 0.47673(16) 0.0296(8) Uani 1 1 d . . . . .
H62 H 0.307362 0.504520 0.463969 0.036 Uiso 1 1 calc R U . . .
C64 C 0.2062(4) 0.1985(3) 0.95221(16) 0.0315(8) Uani 1 1 d . . . . .
C66 C -0.3090(4) 0.1285(3) 0.55730(17) 0.0323(8) Uani 1 1 d . . . . .
H66 H -0.343681 0.121021 0.517826 0.039 Uiso 1 1 calc R U . . .
C68 C 0.0122(4) 0.1045(2) 0.92790(15) 0.0256(7) Uani 1 1 d . . . . .
C70 C -0.1218(4) 0.1435(2) 0.63579(15) 0.0242(7) Uani 1 1 d . . . . .
C72 C 0.2737(4) 0.6078(3) 0.69781(15) 0.0278(7) Uani 1 1 d . . . . .
C74 C -0.3558(4) 0.3206(3) 0.5203(2) 0.0394(10) Uani 1 1 d . . . . .
H74 H -0.448703 0.308040 0.504755 0.047 Uiso 1 1 calc R U . . .
C76 C 0.0846(5) -0.1548(3) 0.8237(2) 0.0432(10) Uani 1 1 d . . . . .
C78 C 0.3878(4) 0.2704(3) 0.40113(16) 0.0331(8) Uani 1 1 d . . . . .
C80 C 0.1651(4) 0.1883(3) 1.00268(15) 0.0318(8) Uani 1 1 d . . . . .
C82 C -0.1726(4) 0.1344(3) 0.57750(16) 0.0298(8) Uani 1 1 d . . . . .
H82 H -0.114396 0.132253 0.551949 0.036 Uiso 1 1 calc R U . . .
C84 C -0.1743(4) 0.3579(3) 0.60089(18) 0.0319(8) Uani 1 1 d . . . . .
H84 H -0.142608 0.370098 0.640707 0.038 Uiso 1 1 calc R U . . .
C86 C -0.2086(4) 0.1459(3) 0.67213(16) 0.0289(8) Uani 1 1 d . . . . .
H86 H -0.175617 0.150208 0.711492 0.035 Uiso 1 1 calc R U . . .
C87 C 0.3859(4) 0.6565(3) 0.73827(16) 0.0315(8) Uani 1 1 d . . . . .
C11 C 0.0107(4) -0.0175(3) 0.61008(16) 0.0292(8) Uani 1 1 d . . . . .
H11 H -0.075083 -0.019277 0.618546 0.035 Uiso 1 1 calc R U . . .
C45 C 0.0396(4) 0.1302(2) 0.98715(15) 0.0277(7) Uani 1 1 d . . . . .
C23 C -0.3445(4) 0.1422(3) 0.65138(18) 0.0335(8) Uani 1 1 d . . . . .
H23 H -0.403084 0.145541 0.676730 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0461(4) -0.0924(3) 0.58313(17) 0.0327(8) Uani 1 1 d . . . . .
H47 H -0.015529 -0.144932 0.573152 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0905(5) -0.1011(3) 0.7631(2) 0.0422(10) Uani 1 1 d . . . . .
H3 H -0.127942 -0.054543 0.750048 0.051 Uiso 1 1 calc R U . . .
C49 C 0.2088(5) -0.1169(3) 0.86169(19) 0.0396(10) Uani 1 1 d . . . . .
C25 C 0.3382(4) 0.0278(3) 0.89331(17) 0.0367(9) Uani 1 1 d . . . . .
H25 H 0.348397 0.088171 0.893524 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3237(4) 0.2300(3) 0.43825(16) 0.0301(8) Uani 1 1 d . . . . .
C13 C -0.1665(4) 0.0451(3) 0.98908(18) 0.0376(9) Uani 1 1 d . . . . .
H13 H -0.228838 0.023861 1.009512 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5039(5) 0.6353(3) 0.76715(17) 0.0377(9) Uani 1 1 d . . . . .
H53 H 0.517858 0.576884 0.763962 0.045 Uiso 1 1 calc R U . . .
C27 C -0.1925(4) 0.0210(3) 0.92997(18) 0.0351(9) Uani 1 1 d . . . . .
H27 H -0.272648 -0.016576 0.910998 0.042 Uiso 1 1 calc R U . . .
C55 C 0.3244(4) 0.1419(3) 0.4381(2) 0.0392(9) Uani 1 1 d . . . . .
H55 H 0.282907 0.113829 0.463293 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4369(5) 0.4222(3) 0.38174(19) 0.0414(10) Uani 1 1 d . . . . .
H7A H 0.392715 0.472972 0.386042 0.062 Uiso 1 1 calc R U . . .
H7B H 0.425469 0.398224 0.341500 0.062 Uiso 1 1 calc R U . . .
H7C H 0.531944 0.439152 0.398823 0.062 Uiso 1 1 calc R U . . .
C57 C 0.5994(5) 0.7018(3) 0.80039(19) 0.0445(11) Uani 1 1 d . . . . .
H57 H 0.681203 0.688947 0.819294 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4519(5) 0.2246(3) 0.36394(19) 0.0432(10) Uani 1 1 d . . . . .
H29 H 0.495614 0.252463 0.339262 0.052 Uiso 1 1 calc R U . . .
C59 C -0.3097(4) 0.3403(3) 0.5788(2) 0.0389(9) Uani 1 1 d . . . . .
H59 H -0.370685 0.341716 0.603188 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3831(5) 0.3784(3) 0.81948(18) 0.0402(10) Uani 1 1 d . . . . .
H15 H 0.402795 0.335171 0.792360 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4614(5) 0.8092(3) 0.78012(17) 0.0384(9) Uani 1 1 d . . . . .
H61 H 0.446273 0.867412 0.785187 0.046 Uiso 1 1 calc R U . . .
C31 C -0.1276(4) 0.3356(3) 0.7750(2) 0.0440(11) Uani 1 1 d . . . . .
H31 H -0.122565 0.280102 0.784384 0.053 Uiso 1 1 calc R U . . .
C63 C -0.0509(5) 0.0995(3) 1.01748(16) 0.0352(9) Uani 1 1 d . . . . .
H63 H -0.033212 0.115852 1.057445 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3242(5) 0.2527(3) 0.95234(18) 0.0400(10) Uani 1 1 d . . . . .
H2 H 0.350994 0.260157 0.918219 0.048 Uiso 1 1 calc R U . . .
C65 C 0.4374(5) -0.0086(4) 0.92394(19) 0.0494(13) Uani 1 1 d . . . . .
H65 H 0.516721 0.027772 0.945168 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5776(5) 0.7877(3) 0.80664(19) 0.0466(11) Uani 1 1 d . . . . .
H33 H 0.644862 0.831944 0.829795 0.056 Uiso 1 1 calc R U . . .
C67 C 0.3998(5) 0.2950(3) 1.0044(2) 0.0480(12) Uani 1 1 d . . . . .
H67 H 0.479978 0.332498 1.005832 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3868(5) 0.0961(3) 0.4007(2) 0.0500(12) Uani 1 1 d . . . . .
H17 H 0.386477 0.036041 0.399895 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4221(6) -0.0970(5) 0.9239(2) 0.0609(17) Uani 1 1 d . . . . .
H69 H 0.490762 -0.120014 0.945276 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3625(5) 0.2845(3) 1.05487(19) 0.0462(11) Uani 1 1 d . . . . .
H35 H 0.418153 0.313609 1.089842 0.055 Uiso 1 1 calc R U . . .
C71 C 0.2454(5) 0.2323(3) 1.05441(17) 0.0387(9) Uani 1 1 d . . . . .
H71 H 0.219328 0.226097 1.088847 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4495(6) 0.1372(3) 0.3643(2) 0.0521(12) Uani 1 1 d . . . . .
H9 H 0.491692 0.104587 0.339197 0.062 Uiso 1 1 calc R U . . .
C73 C 0.3089(6) -0.1517(4) 0.8933(2) 0.0534(14) Uani 1 1 d . . . . .
H73 H 0.298774 -0.211970 0.893704 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4821(5) 0.4201(4) 0.8653(2) 0.0471(11) Uani 1 1 d . . . . .
H37 H 0.568593 0.405122 0.869462 0.057 Uiso 1 1 calc R U . . .
C75 C 0.1965(5) 0.8268(3) 0.7027(2) 0.0420(10) Uani 1 1 d . . . . .
H75A H 0.229430 0.846952 0.671314 0.063 Uiso 1 1 calc R U . . .
H75B H 0.227898 0.871190 0.736969 0.063 Uiso 1 1 calc R U . . .
H75C H 0.099046 0.815880 0.693468 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0294(6) 0.4621(3) 0.7463(2) 0.0496(12) Uani 1 1 d . . . . .
H19 H 0.043074 0.494382 0.736013 0.060 Uiso 1 1 calc R U . . .
C77 C 0.2306(5) 0.4618(4) 0.8526(3) 0.0616(16) Uani 1 1 d . . . . .
H77 H 0.144975 0.478236 0.848437 0.074 Uiso 1 1 calc R U . . .
C39 C -0.2527(6) 0.4493(4) 0.7618(3) 0.074(2) Uani 1 1 d . . . . .
H39 H -0.332585 0.472487 0.761739 0.089 Uiso 1 1 calc R U . . .
C79 C 0.4557(5) 0.4830(4) 0.9048(2) 0.0566(14) Uani 1 1 d . . . . .
H79 H 0.524138 0.513108 0.935734 0.068 Uiso 1 1 calc R U . . .
C5 C 0.0181(8) -0.2391(3) 0.8030(3) 0.0702(18) Uani 1 1 d . . . . .
H5 H 0.052616 -0.286356 0.816536 0.084 Uiso 1 1 calc R U . . .
C81 C -0.1473(7) 0.4950(4) 0.7476(3) 0.0698(18) Uani 1 1 d . . . . .
H81 H -0.154251 0.550471 0.738390 0.084 Uiso 1 1 calc R U . . .
C41 C -0.1524(7) -0.1858(4) 0.7433(3) 0.0674(17) Uani 1 1 d . . . . .
H41 H -0.233402 -0.197871 0.715856 0.081 Uiso 1 1 calc R U . . .
C83 C 0.4478(6) 0.1431(4) 0.7786(2) 0.0564(13) Uani 1 1 d . . . . .
H83A H 0.439893 0.179359 0.749134 0.068 Uiso 1 1 calc R U . . .
H83B H 0.375307 0.151100 0.798964 0.068 Uiso 1 1 calc R U . . .
C21 C -0.2432(5) 0.3706(4) 0.7760(3) 0.0668(18) Uani 1 1 d . . . . .
H21 H -0.315898 0.339356 0.786612 0.080 Uiso 1 1 calc R U . . .
C85 C 0.3307(7) 0.5016(5) 0.8992(3) 0.084(3) Uani 1 1 d . . . . .
H85 H 0.310973 0.542646 0.927717 0.101 Uiso 1 1 calc R U . . .
C43 C -0.0980(8) -0.2531(4) 0.7630(4) 0.086(2) Uani 1 1 d . . . . .
H43 H -0.142301 -0.310712 0.748368 0.103 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'
I I -0.3257 6.8362 '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 I1 112.29(3) . . ?
P3 Cu1 P2 89.52(3) . . ?
P1 Cu1 I1 106.31(3) . . ?
P1 Cu1 P3 122.62(4) . . ?
P1 Cu1 P2 116.71(4) . . ?
P2 Cu1 I1 108.26(3) . . ?
C1 P3 Cu1 102.42(11) . . ?
C28 P3 Cu1 126.55(13) . . ?
C28 P3 C1 104.81(16) . . ?
C70 P3 Cu1 115.19(12) . . ?
C70 P3 C1 103.07(16) . . ?
C70 P3 C28 102.15(17) . . ?
C10 P1 Cu1 117.39(12) . . ?
C10 P1 C52 103.80(17) . . ?
C16 P1 Cu1 115.22(12) . . ?
C16 P1 C10 104.64(17) . . ?
C16 P1 C52 103.29(17) . . ?
C52 P1 Cu1 110.98(12) . . ?
C4 P2 Cu1 101.73(11) . . ?
C30 P2 Cu1 118.31(13) . . ?
C30 P2 C4 104.57(17) . . ?
C30 P2 C34 103.19(18) . . ?
C34 P2 Cu1 125.12(13) . . ?
C34 P2 C4 100.63(17) . . ?
C64 N3 C8 125.3(3) . . ?
C64 N3 C68 108.6(3) . . ?
C68 N3 C8 124.8(3) . . ?
C42 N4 C12 124.8(3) . . ?
C42 N4 C60 108.7(3) . . ?
C60 N4 C12 124.9(3) . . ?
C24 N2 C75 125.2(4) . . ?
C48 N2 C24 108.2(3) . . ?
C48 N2 C75 125.8(4) . . ?
C6 N1 C7 124.9(3) . . ?
C78 N1 C6 108.4(3) . . ?
C78 N1 C7 126.6(3) . . ?
C4 C1 P3 118.4(3) . . ?
C22 C1 P3 122.5(3) . . ?
C22 C1 C4 119.0(3) . . ?
C1 C4 P2 120.0(3) . . ?
C18 C4 P2 120.7(3) . . ?
C18 C4 C1 119.3(3) . . ?
N1 C6 C20 109.3(3) . . ?
N1 C6 C62 128.8(4) . . ?
C62 C6 C20 121.8(3) . . ?
C12 C8 N3 121.7(3) . . ?
C18 C8 N3 119.3(3) . . ?
C18 C8 C12 119.1(3) . . ?
C26 C10 P1 123.2(3) . . ?
C84 C10 P1 117.7(3) . . ?
C84 C10 C26 119.0(4) . . ?
C8 C12 N4 121.1(3) . . ?
C22 C12 N4 119.3(3) . . ?
C22 C12 C8 119.6(3) . . ?
C16 C14 H14 118.6 . . ?
C62 C14 H14 118.6 . . ?
C62 C14 C16 122.8(4) . . ?
C14 C16 P1 121.8(3) . . ?
C44 C16 P1 118.6(3) . . ?
C44 C16 C14 119.6(3) . . ?
C4 C18 C8 121.5(3) . . ?
C4 C18 H18 119.3 . . ?
C8 C18 H18 119.3 . . ?
C6 C20 C51 106.0(3) . . ?
C44 C20 C6 119.2(3) . . ?
C44 C20 C51 134.7(4) . . ?
C1 C22 C12 121.1(3) . . ?
C1 C22 H22 119.4 . . ?
C12 C22 H22 119.4 . . ?
N2 C24 C50 129.9(4) . . ?
N2 C24 C72 108.4(3) . . ?
C50 C24 C72 121.7(4) . . ?
C10 C26 H26 119.9 . . ?
C54 C26 C10 120.2(4) . . ?
C54 C26 H26 119.9 . . ?
C56 C28 P3 118.1(3) . . ?
C56 C28 C11 119.6(3) . . ?
C11 C28 P3 122.3(3) . . ?
C31 C30 P2 123.6(3) . . ?
C31 C30 C19 119.0(4) . . ?
C19 C30 P2 117.2(3) . . ?
C68 C32 H32 121.3 . . ?
C68 C32 C27 117.4(4) . . ?
C27 C32 H32 121.3 . . ?
C15 C34 P2 118.1(3) . . ?
C15 C34 C77 117.8(4) . . ?
C77 C34 P2 124.0(4) . . ?
C46 C36 H36 120.0 . . ?
C46 C36 C47 120.0(4) . . ?
C47 C36 H36 120.0 . . ?
C50 C38 H38 119.3 . . ?
C50 C38 C52 121.4(4) . . ?
C52 C38 H38 119.3 . . ?
C52 C40 H40 120.6 . . ?
C52 C40 C72 118.8(3) . . ?
C72 C40 H40 120.6 . . ?
N4 C42 C76 108.6(4) . . ?
C3 C42 N4 129.2(4) . . ?
C3 C42 C76 122.2(4) . . ?
C16 C44 H44 120.3 . . ?
C20 C44 C16 119.4(3) . . ?
C20 C44 H44 120.3 . . ?
C36 C46 H46 119.7 . . ?
C36 C46 C56 120.7(4) . . ?
C56 C46 H46 119.7 . . ?
N2 C48 C87 109.2(4) . . ?
N2 C48 C61 128.8(4) . . ?
C61 C48 C87 122.0(4) . . ?
C24 C50 H50 121.1 . . ?
C38 C50 C24 117.7(4) . . ?
C38 C50 H50 121.1 . . ?
C38 C52 P1 123.8(3) . . ?
C40 C52 P1 115.8(3) . . ?
C40 C52 C38 120.5(4) . . ?
C26 C54 H54 119.9 . . ?
C26 C54 C74 120.1(4) . . ?
C74 C54 H54 119.9 . . ?
C28 C56 C46 119.6(4) . . ?
C28 C56 H56 120.2 . . ?
C46 C56 H56 120.2 . . ?
C66 C58 H58 119.9 . . ?
C66 C58 C23 120.1(4) . . ?
C23 C58 H58 119.9 . . ?
N4 C60 C49 108.1(4) . . ?
C25 C60 N4 129.7(4) . . ?
C25 C60 C49 122.2(4) . . ?
C6 C62 H62 121.4 . . ?
C14 C62 C6 117.1(4) . . ?
C14 C62 H62 121.4 . . ?
N3 C64 C80 108.8(3) . . ?
N3 C64 C2 129.5(4) . . ?
C2 C64 C80 121.7(4) . . ?
C58 C66 H66 119.8 . . ?
C58 C66 C82 120.4(4) . . ?
C82 C66 H66 119.8 . . ?
N3 C68 C45 108.7(3) . . ?
C32 C68 N3 129.4(3) . . ?
C32 C68 C45 121.8(3) . . ?
C82 C70 P3 116.7(3) . . ?
C86 C70 P3 124.0(3) . . ?
C86 C70 C82 119.1(3) . . ?
C24 C72 C40 119.8(4) . . ?
C24 C72 C87 107.4(3) . . ?
C40 C72 C87 132.7(4) . . ?
C54 C74 H74 119.9 . . ?
C54 C74 C59 120.2(4) . . ?
C59 C74 H74 119.9 . . ?
C42 C76 C49 107.1(4) . . ?
C5 C76 C42 118.4(5) . . ?
C5 C76 C49 134.5(5) . . ?
N1 C78 C51 109.4(3) . . ?
N1 C78 C29 128.9(4) . . ?
C29 C78 C51 121.7(4) . . ?
C64 C80 C45 107.1(3) . . ?
C71 C80 C64 119.2(4) . . ?
C71 C80 C45 133.7(4) . . ?
C66 C82 C70 119.7(4) . . ?
C66 C82 H82 120.1 . . ?
C70 C82 H82 120.1 . . ?
C10 C84 H84 119.4 . . ?
C59 C84 C10 121.1(4) . . ?
C59 C84 H84 119.4 . . ?
C70 C86 H86 119.8 . . ?
C70 C86 C23 120.5(4) . . ?
C23 C86 H86 119.8 . . ?
C48 C87 C72 106.7(4) . . ?
C48 C87 C53 119.6(4) . . ?
C53 C87 C72 133.6(4) . . ?
C28 C11 H11 119.8 . . ?
C47 C11 C28 120.3(4) . . ?
C47 C11 H11 119.8 . . ?
C68 C45 C80 106.7(3) . . ?
C63 C45 C68 119.5(4) . . ?
C63 C45 C80 133.8(4) . . ?
C58 C23 C86 120.1(4) . . ?
C58 C23 H23 119.9 . . ?
C86 C23 H23 119.9 . . ?
C36 C47 C11 119.8(4) . . ?
C36 C47 H47 120.1 . . ?
C11 C47 H47 120.1 . . ?
C42 C3 H3 121.3 . . ?
C41 C3 C42 117.5(5) . . ?
C41 C3 H3 121.3 . . ?
C60 C49 C76 107.5(4) . . ?
C73 C49 C60 119.3(5) . . ?
C73 C49 C76 133.2(5) . . ?
C60 C25 H25 121.2 . . ?
C60 C25 C65 117.5(5) . . ?
C65 C25 H25 121.2 . . ?
C78 C51 C20 106.9(3) . . ?
C55 C51 C20 133.8(4) . . ?
C55 C51 C78 119.3(4) . . ?
C27 C13 H13 119.9 . . ?
C63 C13 H13 119.9 . . ?
C63 C13 C27 120.2(4) . . ?
C87 C53 H53 120.9 . . ?
C57 C53 C87 118.1(4) . . ?
C57 C53 H53 120.9 . . ?
C32 C27 C13 121.7(4) . . ?
C32 C27 H27 119.1 . . ?
C13 C27 H27 119.2 . . ?
C51 C55 H55 120.5 . . ?
C17 C55 C51 119.1(4) . . ?
C17 C55 H55 120.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C53 C57 H57 119.4 . . ?
C53 C57 C33 121.1(4) . . ?
C33 C57 H57 119.4 . . ?
C78 C29 H29 121.2 . . ?
C9 C29 C78 117.7(5) . . ?
C9 C29 H29 121.2 . . ?
C74 C59 H59 120.4 . . ?
C84 C59 C74 119.3(4) . . ?
C84 C59 H59 120.4 . . ?
C34 C15 H15 119.3 . . ?
C37 C15 C34 121.4(4) . . ?
C37 C15 H15 119.3 . . ?
C48 C61 H61 121.2 . . ?
C33 C61 C48 117.6(4) . . ?
C33 C61 H61 121.2 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C21 120.7(5) . . ?
C21 C31 H31 119.6 . . ?
C45 C63 H63 120.3 . . ?
C13 C63 C45 119.4(4) . . ?
C13 C63 H63 120.3 . . ?
C64 C2 H2 121.5 . . ?
C67 C2 C64 117.0(4) . . ?
C67 C2 H2 121.5 . . ?
C25 C65 H65 119.4 . . ?
C69 C65 C25 121.2(5) . . ?
C69 C65 H65 119.4 . . ?
C57 C33 H33 119.2 . . ?
C61 C33 C57 121.5(4) . . ?
C61 C33 H33 119.2 . . ?
C2 C67 H67 118.8 . . ?
C2 C67 C35 122.3(5) . . ?
C35 C67 H67 118.8 . . ?
C55 C17 H17 119.6 . . ?
C55 C17 C9 120.7(5) . . ?
C9 C17 H17 119.6 . . ?
C65 C69 H69 119.5 . . ?
C73 C69 C65 121.0(4) . . ?
C73 C69 H69 119.5 . . ?
C67 C35 H35 119.8 . . ?
C71 C35 C67 120.4(4) . . ?
C71 C35 H35 119.8 . . ?
C80 C71 H71 120.3 . . ?
C35 C71 C80 119.4(4) . . ?
C35 C71 H71 120.3 . . ?
C29 C9 C17 121.5(4) . . ?
C29 C9 H9 119.2 . . ?
C17 C9 H9 119.2 . . ?
C49 C73 H73 120.6 . . ?
C69 C73 C49 118.8(5) . . ?
C69 C73 H73 120.6 . . ?
C15 C37 H37 119.9 . . ?
C79 C37 C15 120.1(5) . . ?
C79 C37 H37 119.9 . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C30 C19 H19 120.7 . . ?
C81 C19 C30 118.6(6) . . ?
C81 C19 H19 120.7 . . ?
C34 C77 H77 120.0 . . ?
C34 C77 C85 119.9(5) . . ?
C85 C77 H77 120.0 . . ?
C81 C39 H39 120.1 . . ?
C21 C39 H39 120.1 . . ?
C21 C39 C81 119.8(5) . . ?
C37 C79 H79 120.4 . . ?
C85 C79 C37 119.1(5) . . ?
C85 C79 H79 120.4 . . ?
C76 C5 H5 120.4 . . ?
C43 C5 C76 119.1(6) . . ?
C43 C5 H5 120.4 . . ?
C19 C81 H81 119.3 . . ?
C39 C81 C19 121.5(6) . . ?
C39 C81 H81 119.3 . . ?
C3 C41 H41 119.5 . . ?
C43 C41 C3 120.9(6) . . ?
C43 C41 H41 119.5 . . ?
Cl2 C83 H83A 108.4 . . ?
Cl2 C83 H83B 108.4 . . ?
Cl1 C83 Cl2 115.4(4) . . ?
Cl1 C83 H83A 108.4 . . ?
Cl1 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
C31 C21 H21 119.8 . . ?
C39 C21 C31 120.4(6) . . ?
C39 C21 H21 119.8 . . ?
C77 C85 H85 119.3 . . ?
C79 C85 C77 121.4(5) . . ?
C79 C85 H85 119.3 . . ?
C5 C43 C41 121.9(5) . . ?
C5 C43 H43 119.1 . . ?
C41 C43 H43 119.1 . . ?
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
I1 Cu1 2.5837(5) . ?
Cu1 P3 2.2636(10) . ?
Cu1 P1 2.2528(10) . ?
Cu1 P2 2.3017(10) . ?
P3 C1 1.840(3) . ?
P3 C28 1.833(4) . ?
P3 C70 1.825(4) . ?
P1 C10 1.823(4) . ?
P1 C16 1.820(4) . ?
P1 C52 1.826(4) . ?
P2 C4 1.840(4) . ?
P2 C30 1.825(4) . ?
P2 C34 1.831(4) . ?
Cl2 C83 1.747(6) . ?
Cl1 C83 1.675(7) . ?
N3 C8 1.408(4) . ?
N3 C64 1.390(5) . ?
N3 C68 1.399(5) . ?
N4 C12 1.417(5) . ?
N4 C42 1.393(5) . ?
N4 C60 1.403(5) . ?
N2 C24 1.391(5) . ?
N2 C48 1.384(6) . ?
N2 C75 1.443(5) . ?
N1 C6 1.381(5) . ?
N1 C78 1.379(5) . ?
N1 C7 1.457(5) . ?
C1 C4 1.414(5) . ?
C1 C22 1.394(5) . ?
C4 C18 1.386(5) . ?
C6 C20 1.421(5) . ?
C6 C62 1.390(5) . ?
C8 C12 1.403(5) . ?
C8 C18 1.394(5) . ?
C10 C26 1.395(5) . ?
C10 C84 1.394(5) . ?
C12 C22 1.394(5) . ?
C14 H14 0.9500 . ?
C14 C16 1.398(5) . ?
C14 C62 1.379(5) . ?
C16 C44 1.395(5) . ?
C18 H18 0.9500 . ?
C20 C44 1.393(5) . ?
C20 C51 1.439(5) . ?
C22 H22 0.9500 . ?
C24 C50 1.396(6) . ?
C24 C72 1.404(5) . ?
C26 H26 0.9500 . ?
C26 C54 1.386(6) . ?
C28 C56 1.388(5) . ?
C28 C11 1.396(6) . ?
C30 C31 1.380(6) . ?
C30 C19 1.403(6) . ?
C32 H32 0.9500 . ?
C32 C68 1.385(6) . ?
C32 C27 1.386(5) . ?
C34 C15 1.383(6) . ?
C34 C77 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C46 1.381(6) . ?
C36 C47 1.383(6) . ?
C38 H38 0.9500 . ?
C38 C50 1.385(6) . ?
C38 C52 1.412(5) . ?
C40 H40 0.9500 . ?
C40 C52 1.385(5) . ?
C40 C72 1.405(6) . ?
C42 C76 1.411(6) . ?
C42 C3 1.391(6) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C46 C56 1.397(6) . ?
C48 C87 1.400(6) . ?
C48 C61 1.395(6) . ?
C50 H50 0.9500 . ?
C54 H54 0.9500 . ?
C54 C74 1.387(7) . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C58 C66 1.377(6) . ?
C58 C23 1.377(6) . ?
C60 C49 1.408(6) . ?
C60 C25 1.374(6) . ?
C62 H62 0.9500 . ?
C64 C80 1.409(5) . ?
C64 C2 1.402(6) . ?
C66 H66 0.9500 . ?
C66 C82 1.394(5) . ?
C68 C45 1.410(5) . ?
C70 C82 1.405(5) . ?
C70 C86 1.383(5) . ?
C72 C87 1.424(6) . ?
C74 H74 0.9500 . ?
C74 C59 1.395(7) . ?
C76 C49 1.436(7) . ?
C76 C5 1.394(7) . ?
C78 C51 1.408(6) . ?
C78 C29 1.398(6) . ?
C80 C45 1.444(6) . ?
C80 C71 1.402(6) . ?
C82 H82 0.9500 . ?
C84 H84 0.9500 . ?
C84 C59 1.382(6) . ?
C86 H86 0.9500 . ?
C86 C23 1.396(6) . ?
C87 C53 1.405(6) . ?
C11 H11 0.9500 . ?
C11 C47 1.395(5) . ?
C45 C63 1.391(6) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C3 C41 1.381(7) . ?
C49 C73 1.402(7) . ?
C25 H25 0.9500 . ?
C25 C65 1.398(6) . ?
C51 C55 1.399(6) . ?
C13 H13 0.9500 . ?
C13 C27 1.405(6) . ?
C13 C63 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C57 1.384(7) . ?
C27 H27 0.9500 . ?
C55 H55 0.9500 . ?
C55 C17 1.391(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C33 1.401(7) . ?
C29 H29 0.9500 . ?
C29 C9 1.387(8) . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C15 C37 1.383(6) . ?
C61 H61 0.9500 . ?
C61 C33 1.369(7) . ?
C31 H31 0.9500 . ?
C31 C21 1.390(7) . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C2 C67 1.384(6) . ?
C65 H65 0.9500 . ?
C65 C69 1.393(9) . ?
C33 H33 0.9500 . ?
C67 H67 0.9500 . ?
C67 C35 1.392(7) . ?
C17 H17 0.9500 . ?
C17 C9 1.391(8) . ?
C69 H69 0.9500 . ?
C69 C73 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C71 1.376(7) . ?
C71 H71 0.9500 . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C37 H37 0.9500 . ?
C37 C79 1.373(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C81 1.397(8) . ?
C77 H77 0.9500 . ?
C77 C85 1.394(8) . ?
C39 H39 0.9500 . ?
C39 C81 1.365(11) . ?
C39 C21 1.359(10) . ?
C79 H79 0.9500 . ?
C79 C85 1.355(9) . ?
C5 H5 0.9500 . ?
C5 C43 1.371(11) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C41 C43 1.381(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C21 H21 0.9500 . ?
C85 H85 0.9500 . ?
C43 H43 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 C1 C4 23.9(3) . . . . ?
Cu1 P3 C1 C22 -153.7(3) . . . . ?
Cu1 P3 C28 C56 18.3(4) . . . . ?
Cu1 P3 C28 C11 -160.5(3) . . . . ?
Cu1 P3 C70 C82 77.3(3) . . . . ?
Cu1 P3 C70 C86 -97.3(3) . . . . ?
Cu1 P1 C10 C26 -124.2(3) . . . . ?
Cu1 P1 C10 C84 52.7(3) . . . . ?
Cu1 P1 C16 C14 -138.4(3) . . . . ?
Cu1 P1 C16 C44 39.7(3) . . . . ?
Cu1 P1 C52 C38 -145.0(3) . . . . ?
Cu1 P1 C52 C40 35.9(3) . . . . ?
Cu1 P2 C4 C1 -13.7(3) . . . . ?
Cu1 P2 C4 C18 163.2(3) . . . . ?
Cu1 P2 C30 C31 106.3(4) . . . . ?
Cu1 P2 C30 C19 -68.0(4) . . . . ?
Cu1 P2 C34 C15 -42.3(4) . . . . ?
Cu1 P2 C34 C77 140.8(4) . . . . ?
P3 C1 C4 P2 -6.8(4) . . . . ?
P3 C1 C4 C18 176.2(3) . . . . ?
P3 C1 C22 C12 -179.7(3) . . . . ?
P3 C28 C56 C46 -179.4(3) . . . . ?
P3 C28 C11 C47 178.9(3) . . . . ?
P3 C70 C82 C66 -174.5(3) . . . . ?
P3 C70 C86 C23 172.5(3) . . . . ?
P1 C10 C26 C54 177.0(3) . . . . ?
P1 C10 C84 C59 -178.1(3) . . . . ?
P1 C16 C44 C20 -179.8(3) . . . . ?
P2 C4 C18 C8 -173.7(3) . . . . ?
P2 C30 C31 C21 -174.5(4) . . . . ?
P2 C30 C19 C81 174.7(4) . . . . ?
P2 C34 C15 C37 -177.0(4) . . . . ?
P2 C34 C77 C85 175.2(6) . . . . ?
N3 C8 C12 N4 -8.2(5) . . . . ?
N3 C8 C12 C22 172.8(3) . . . . ?
N3 C8 C18 C4 -176.2(3) . . . . ?
N3 C64 C80 C45 -3.4(5) . . . . ?
N3 C64 C80 C71 176.7(4) . . . . ?
N3 C64 C2 C67 -176.5(5) . . . . ?
N3 C68 C45 C80 -0.6(4) . . . . ?
N3 C68 C45 C63 178.4(3) . . . . ?
N4 C12 C22 C1 -175.4(3) . . . . ?
N4 C42 C76 C49 -1.2(5) . . . . ?
N4 C42 C76 C5 -178.2(5) . . . . ?
N4 C42 C3 C41 177.2(5) . . . . ?
N4 C60 C49 C76 1.5(4) . . . . ?
N4 C60 C49 C73 179.5(4) . . . . ?
N4 C60 C25 C65 -178.3(4) . . . . ?
N2 C24 C50 C38 177.8(4) . . . . ?
N2 C24 C72 C40 -178.9(3) . . . . ?
N2 C24 C72 C87 -0.3(4) . . . . ?
N2 C48 C87 C72 1.6(4) . . . . ?
N2 C48 C87 C53 178.7(4) . . . . ?
N2 C48 C61 C33 -176.4(4) . . . . ?
N1 C6 C20 C44 177.3(3) . . . . ?
N1 C6 C20 C51 0.2(4) . . . . ?
N1 C6 C62 C14 -178.3(4) . . . . ?
N1 C78 C51 C20 -0.5(4) . . . . ?
N1 C78 C51 C55 -178.0(4) . . . . ?
N1 C78 C29 C9 178.4(4) . . . . ?
C1 P3 C28 C56 -99.9(3) . . . . ?
C1 P3 C28 C11 81.3(3) . . . . ?
C1 P3 C70 C82 -172.0(3) . . . . ?
C1 P3 C70 C86 13.4(4) . . . . ?
C1 C4 C18 C8 3.2(5) . . . . ?
C4 P2 C30 C31 -5.9(4) . . . . ?
C4 P2 C30 C19 179.8(3) . . . . ?
C4 P2 C34 C15 70.3(4) . . . . ?
C4 P2 C34 C77 -106.5(5) . . . . ?
C4 C1 C22 C12 2.7(5) . . . . ?
C6 N1 C78 C51 0.6(4) . . . . ?
C6 N1 C78 C29 -177.4(4) . . . . ?
C6 C20 C44 C16 2.0(5) . . . . ?
C6 C20 C51 C78 0.1(4) . . . . ?
C6 C20 C51 C55 177.1(4) . . . . ?
C8 N3 C64 C80 170.3(4) . . . . ?
C8 N3 C64 C2 -12.0(7) . . . . ?
C8 N3 C68 C32 8.0(6) . . . . ?
C8 N3 C68 C45 -168.8(3) . . . . ?
C8 C12 C22 C1 3.6(5) . . . . ?
C10 P1 C16 C14 91.2(3) . . . . ?
C10 P1 C16 C44 -90.8(3) . . . . ?
C10 P1 C52 C38 -18.0(4) . . . . ?
C10 P1 C52 C40 162.9(3) . . . . ?
C10 C26 C54 C74 0.6(6) . . . . ?
C10 C84 C59 C74 1.3(6) . . . . ?
C12 N4 C42 C76 168.5(4) . . . . ?
C12 N4 C42 C3 -10.3(6) . . . . ?
C12 N4 C60 C49 -168.6(3) . . . . ?
C12 N4 C60 C25 9.5(6) . . . . ?
C12 C8 C18 C4 3.1(5) . . . . ?
C14 C16 C44 C20 -1.7(5) . . . . ?
C16 P1 C10 C26 5.0(4) . . . . ?
C16 P1 C10 C84 -178.1(3) . . . . ?
C16 P1 C52 C38 91.0(3) . . . . ?
C16 P1 C52 C40 -88.1(3) . . . . ?
C16 C14 C62 C6 0.8(6) . . . . ?
C18 C8 C12 N4 172.4(3) . . . . ?
C18 C8 C12 C22 -6.5(5) . . . . ?
C20 C6 C62 C14 -0.5(6) . . . . ?
C20 C51 C55 C17 -177.7(4) . . . . ?
C22 C1 C4 P2 170.8(3) . . . . ?
C22 C1 C4 C18 -6.1(5) . . . . ?
C24 N2 C48 C87 -1.8(4) . . . . ?
C24 N2 C48 C61 176.0(4) . . . . ?
C24 C72 C87 C48 -0.8(4) . . . . ?
C24 C72 C87 C53 -177.4(4) . . . . ?
C26 C10 C84 C59 -1.1(6) . . . . ?
C26 C54 C74 C59 -0.4(6) . . . . ?
C28 P3 C1 C4 157.5(3) . . . . ?
C28 P3 C1 C22 -20.1(3) . . . . ?
C28 P3 C70 C82 -63.4(3) . . . . ?
C28 P3 C70 C86 121.9(3) . . . . ?
C28 C11 C47 C36 0.2(6) . . . . ?
C30 P2 C4 C1 110.0(3) . . . . ?
C30 P2 C4 C18 -73.1(3) . . . . ?
C30 P2 C34 C15 178.2(3) . . . . ?
C30 P2 C34 C77 1.3(5) . . . . ?
C30 C31 C21 C39 1.0(9) . . . . ?
C30 C19 C81 C39 -0.5(9) . . . . ?
C32 C68 C45 C80 -177.7(4) . . . . ?
C32 C68 C45 C63 1.2(6) . . . . ?
C34 P2 C4 C1 -143.2(3) . . . . ?
C34 P2 C4 C18 33.7(3) . . . . ?
C34 P2 C30 C31 -110.8(4) . . . . ?
C34 P2 C30 C19 74.9(4) . . . . ?
C34 C15 C37 C79 -0.3(8) . . . . ?
C34 C77 C85 C79 3.6(13) . . . . ?
C36 C46 C56 C28 0.8(7) . . . . ?
C40 C72 C87 C48 177.6(4) . . . . ?
C40 C72 C87 C53 1.0(8) . . . . ?
C42 N4 C12 C8 134.3(4) . . . . ?
C42 N4 C12 C22 -46.8(5) . . . . ?
C42 N4 C60 C49 -2.3(4) . . . . ?
C42 N4 C60 C25 175.8(4) . . . . ?
C42 C76 C49 C60 -0.2(5) . . . . ?
C42 C76 C49 C73 -177.8(5) . . . . ?
C42 C76 C5 C43 0.7(9) . . . . ?
C42 C3 C41 C43 0.7(10) . . . . ?
C44 C20 C51 C78 -176.3(4) . . . . ?
C44 C20 C51 C55 0.7(8) . . . . ?
C46 C36 C47 C11 -0.1(6) . . . . ?
C48 N2 C24 C50 -177.6(4) . . . . ?
C48 N2 C24 C72 1.3(4) . . . . ?
C48 C87 C53 C57 -2.3(6) . . . . ?
C48 C61 C33 C57 -1.5(7) . . . . ?
C50 C24 C72 C40 0.1(6) . . . . ?
C50 C24 C72 C87 178.7(3) . . . . ?
C50 C38 C52 P1 -177.8(3) . . . . ?
C50 C38 C52 C40 1.2(6) . . . . ?
C52 P1 C10 C26 113.0(3) . . . . ?
C52 P1 C10 C84 -70.2(3) . . . . ?
C52 P1 C16 C14 -17.2(3) . . . . ?
C52 P1 C16 C44 160.9(3) . . . . ?
C52 C38 C50 C24 0.3(6) . . . . ?
C52 C40 C72 C24 1.4(5) . . . . ?
C52 C40 C72 C87 -176.8(4) . . . . ?
C54 C74 C59 C84 -0.5(6) . . . . ?
C56 C28 C11 C47 0.1(6) . . . . ?
C58 C66 C82 C70 1.5(6) . . . . ?
C60 N4 C12 C8 -61.6(5) . . . . ?
C60 N4 C12 C22 117.3(4) . . . . ?
C60 N4 C42 C76 2.2(4) . . . . ?
C60 N4 C42 C3 -176.6(4) . . . . ?
C60 C49 C73 C69 -1.3(6) . . . . ?
C60 C25 C65 C69 -0.4(6) . . . . ?
C62 C6 C20 C44 -0.9(5) . . . . ?
C62 C6 C20 C51 -177.9(3) . . . . ?
C62 C14 C16 P1 178.4(3) . . . . ?
C62 C14 C16 C44 0.4(6) . . . . ?
C64 N3 C8 C12 131.6(4) . . . . ?
C64 N3 C8 C18 -49.1(5) . . . . ?
C64 N3 C68 C32 175.4(4) . . . . ?
C64 N3 C68 C45 -1.5(4) . . . . ?
C64 C80 C45 C68 2.4(4) . . . . ?
C64 C80 C45 C63 -176.4(4) . . . . ?
C64 C80 C71 C35 0.1(7) . . . . ?
C64 C2 C67 C35 0.4(8) . . . . ?
C66 C58 C23 C86 0.1(6) . . . . ?
C68 N3 C8 C12 -63.2(5) . . . . ?
C68 N3 C8 C18 116.2(4) . . . . ?
C68 N3 C64 C80 3.0(4) . . . . ?
C68 N3 C64 C2 -179.2(4) . . . . ?
C68 C32 C27 C13 0.6(6) . . . . ?
C68 C45 C63 C13 -0.6(6) . . . . ?
C70 P3 C1 C4 -96.0(3) . . . . ?
C70 P3 C1 C22 86.4(3) . . . . ?
C70 P3 C28 C56 152.8(3) . . . . ?
C70 P3 C28 C11 -26.0(3) . . . . ?
C70 C86 C23 C58 1.8(6) . . . . ?
C72 C24 C50 C38 -1.0(6) . . . . ?
C72 C40 C52 P1 177.0(3) . . . . ?
C72 C40 C52 C38 -2.1(5) . . . . ?
C72 C87 C53 C57 173.9(4) . . . . ?
C76 C42 C3 C41 -1.4(7) . . . . ?
C76 C49 C73 C69 176.2(5) . . . . ?
C76 C5 C43 C41 -1.3(12) . . . . ?
C78 N1 C6 C20 -0.5(4) . . . . ?
C78 N1 C6 C62 177.5(4) . . . . ?
C78 C51 C55 C17 -1.0(6) . . . . ?
C78 C29 C9 C17 -0.6(8) . . . . ?
C80 C64 C2 C67 0.9(7) . . . . ?
C80 C45 C63 C13 178.0(4) . . . . ?
C82 C70 C86 C23 -2.0(6) . . . . ?
C84 C10 C26 C54 0.2(6) . . . . ?
C86 C70 C82 C66 0.4(6) . . . . ?
C87 C48 C61 C33 1.2(6) . . . . ?
C87 C53 C57 C33 2.0(7) . . . . ?
C11 C28 C56 C46 -0.6(6) . . . . ?
C45 C80 C71 C35 -179.8(5) . . . . ?
C23 C58 C66 C82 -1.7(6) . . . . ?
C47 C36 C46 C56 -0.4(7) . . . . ?
C3 C42 C76 C49 177.6(4) . . . . ?
C3 C42 C76 C5 0.7(7) . . . . ?
C3 C41 C43 C5 0.6(13) . . . . ?
C49 C60 C25 C65 -0.4(6) . . . . ?
C49 C76 C5 C43 -175.2(6) . . . . ?
C25 C60 C49 C76 -176.8(4) . . . . ?
C25 C60 C49 C73 1.3(6) . . . . ?
C25 C65 C69 C73 0.4(7) . . . . ?
C51 C20 C44 C16 178.0(4) . . . . ?
C51 C78 C29 C9 0.6(7) . . . . ?
C51 C55 C17 C9 1.0(8) . . . . ?
C53 C57 C33 C61 -0.1(8) . . . . ?
C27 C32 C68 N3 -177.7(4) . . . . ?
C27 C32 C68 C45 -1.2(6) . . . . ?
C27 C13 C63 C45 0.0(6) . . . . ?
C55 C17 C9 C29 -0.2(8) . . . . ?
C7 N1 C6 C20 -177.0(4) . . . . ?
C7 N1 C6 C62 1.0(6) . . . . ?
C7 N1 C78 C51 177.1(4) . . . . ?
C7 N1 C78 C29 -0.9(7) . . . . ?
C29 C78 C51 C20 177.7(4) . . . . ?
C29 C78 C51 C55 0.2(6) . . . . ?
C15 C34 C77 C85 -1.7(9) . . . . ?
C15 C37 C79 C85 2.1(10) . . . . ?
C61 C48 C87 C72 -176.4(4) . . . . ?
C61 C48 C87 C53 0.7(6) . . . . ?
C31 C30 C19 C81 0.1(7) . . . . ?
C63 C13 C27 C32 0.0(7) . . . . ?
C2 C64 C80 C45 178.7(4) . . . . ?
C2 C64 C80 C71 -1.2(6) . . . . ?
C2 C67 C35 C71 -1.5(9) . . . . ?
C65 C69 C73 C49 0.4(7) . . . . ?
C67 C35 C71 C80 1.2(8) . . . . ?
C71 C80 C45 C68 -177.7(5) . . . . ?
C71 C80 C45 C63 3.5(8) . . . . ?
C37 C79 C85 C77 -3.7(13) . . . . ?
C75 N2 C24 C50 -7.2(7) . . . . ?
C75 N2 C24 C72 171.7(4) . . . . ?
C75 N2 C48 C87 -172.2(4) . . . . ?
C75 N2 C48 C61 5.7(7) . . . . ?
C19 C30 C31 C21 -0.4(7) . . . . ?
C77 C34 C15 C37 0.1(8) . . . . ?
C5 C76 C49 C60 176.1(6) . . . . ?
C5 C76 C49 C73 -1.6(10) . . . . ?
C81 C39 C21 C31 -1.3(11) . . . . ?
C21 C39 C81 C19 1.1(11) . . . . ?
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 0.500 0.000 491.2 97.4 '4 MeCN'
2 0.265 0.969 0.224 29.6 0.0 ?
3 0.735 0.031 0.776 29.6 0.0 ?
