#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:56:21 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303799 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575759.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_1575759
loop_
_publ_author_name
'Chen, Xiang'
'Liu, Li'
'Zhong, Xin-Xin'
'Li, Fa-Bao'
'Cong, Heng-Jiang'
'Li, Feng-Yan'
'Zhao, Yi'
_publ_section_title
;
 Trinuclear copper(I) furanyl ortho-diphosphine halide clusters:
 structure, photophysical and photocatalytic hydrogen production
 properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15223
_journal_page_last               15234
_journal_paper_doi               10.1039/d5dt01864a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C56 H44 Br3 Cu3 O2 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H48 Br3 Cl4 Cu3 O2 P4'
_chemical_formula_weight         1472.99
_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             2019-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4798(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.87931(5)
_cell_length_b                   25.12831(8)
_cell_length_c                   18.02014(7)
_cell_measurement_reflns_used    96324
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.9850
_cell_measurement_theta_min      3.1180
_cell_volume                     5848.27(4)
_computing_cell_refinement
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_collection
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Counting (HPC) detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HyPix-6000HE'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  38.00   0.50    0.50    --    5.00 -57.00   0.00  244
  2  ω    -28.00  94.00   0.50    0.50    --    5.00  57.00-150.00  244
  3  ω   -136.00  -9.00   0.50    0.50    --  -46.90 -76.00 -90.00  254
  4  ω    -85.00  42.00   0.50    0.50    --  -46.90  76.00  90.00  254
  5  ω    -84.00  42.00   0.50    0.50    --  -46.90  38.00  30.00  252
  6  ω   -192.00 -65.00   0.50    0.50    -- -102.20 -72.00-100.07  254
  7  ω   -192.00 -64.00   0.50    0.50    -- -102.20 -76.00  60.00  256
  8  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00 -30.00  256
  9  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00  90.00  256
 10  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00-180.00  256
 11  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00-150.00  256
 12  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00 -90.00  256
 13  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00   0.00  256
 14  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00 150.00  256
 15  ω   -192.00 -69.00   0.50    0.50    -- -102.20 -50.00 -76.51  246
 16  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00-120.00  256
 17  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00  60.00  256
 18  ω   -192.00 -64.00   0.50    0.50    -- -102.20 -76.00 -13.61  256
 19  ω   -192.00 -64.00   0.50    0.50    -- -102.20 -76.00  10.52  256
 20  ω   -141.00 -13.00   0.50    0.50    -- -102.20  76.00  30.00  256
 21  ω   -192.00 -66.00   0.50    0.50    -- -102.20 -70.00 -76.20  252
 22  ω   -136.00  -9.00   0.50    0.50    --  -46.90 -76.00  30.00  254
 23  ω   -136.00 -14.00   0.50    0.50    --  -46.90 -57.00 150.00  244
 24  ω   -136.00  -9.00   0.50    0.50    --  -46.90 -76.00   0.00  254
 25  ω   -136.00 -95.00   0.50    0.50    --  -46.90 -76.00 150.00   82
 26  ω   -136.00  -9.00   0.50    0.50    --  -46.90 -76.00 120.00  254
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans and φ-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287718000
_diffrn_orient_matrix_UB_12      -0.0160553000
_diffrn_orient_matrix_UB_13      0.0717506000
_diffrn_orient_matrix_UB_21      -0.0877457000
_diffrn_orient_matrix_UB_22      0.0415078000
_diffrn_orient_matrix_UB_23      -0.0247522000
_diffrn_orient_matrix_UB_31      -0.0755599000
_diffrn_orient_matrix_UB_32      -0.0421543000
_diffrn_orient_matrix_UB_33      -0.0517724000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'VariMax VHF'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            128394
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.107
_diffrn_reflns_theta_min         3.168
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    6.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11744
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0544
_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)+(0.0970P)²+14.5276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11333
_reflns_number_total             11744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01864a2.cif
_cod_data_source_block           cx-fn-br-200k-190924
_cod_depositor_comments
'Adding full bibliography for 1575758--1575760.cif.'
_cod_database_code               1575759
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'H C O P Cu Br'
_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   0.775
_shelx_estimated_absorpt_t_min   0.689
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C57 \\sim Cl2-C57 \\sim Cl3-C58 \\sim Cl4-C58
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl3 \\sim C58: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Cl1 \\sim Cl2 \\sim C57: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B)
4.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C13(H13), C16(H16),
 C41(H41), C6(H6), C2(H2), C36(H36), C40(H40), C22(H22), C44(H44), C50(H50),
 C34(H34), C46(H46), C3(H3), C5(H5), C8(H8), C30(H30), C39(H39), C38(H38),
 C37(H37), C21(H21), C12(H12), C28(H28), C18(H18), C49(H49), C4(H4), C48(H48),
 C47(H47), C20(H20), C33(H33), C31(H31), C32(H32), C24(H24), C19(H19), C11(H11),
  C10(H10), C27(H27), C26(H26), C9(H9), C25(H25)
4.c Fitted hexagon refined as free rotating group:
 C51(C52,C53,C54,C55,C56)
;
_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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.778
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 0.60226(3) 0.39587(2) 0.64228(2) 0.03746(12) Uani 1 1 d . . . . .
Br2 Br 0.86463(4) 0.38912(2) 0.84998(3) 0.05371(15) Uani 1 1 d . . . . .
Br3 Br 0.70215(5) 0.26851(2) 0.74976(4) 0.06380(18) Uani 1 1 d . . . . .
Cu2 Cu 0.74412(4) 0.44896(2) 0.74372(3) 0.03602(15) Uani 1 1 d . . . . .
Cu1 Cu 0.75726(5) 0.34073(3) 0.68321(4) 0.04555(17) Uani 1 1 d . . . . .
Cu3 Cu 0.68729(6) 0.35546(3) 0.80350(5) 0.0564(2) Uani 1 1 d . . . . .
P3 P 0.64467(7) 0.50532(4) 0.78443(5) 0.0324(2) Uani 1 1 d . . . . .
P2 P 0.85892(7) 0.48407(4) 0.69337(6) 0.0355(2) Uani 1 1 d . . . . .
P1 P 0.88516(7) 0.34364(4) 0.63920(6) 0.0350(2) Uani 1 1 d . . . . .
P4 P 0.57049(8) 0.37794(4) 0.85262(6) 0.0389(2) Uani 1 1 d . . . . .
O00B O 0.3477(2) 0.48546(13) 0.76011(18) 0.0447(7) Uani 1 1 d . . . . .
O00C O 1.1442(2) 0.42447(15) 0.7556(2) 0.0583(9) Uani 1 1 d . . . . .
C42 C 0.9756(3) 0.44600(16) 0.7092(3) 0.0386(8) Uani 1 1 d . . . . .
C14 C 0.5175(3) 0.48393(16) 0.7806(2) 0.0347(8) Uani 1 1 d . . . . .
Cl4 Cl 0.8520(5) 0.2326(3) 1.0378(4) 0.244(2) Uani 1 1 d D U . . .
C45 C 0.8539(3) 0.36141(16) 0.5350(3) 0.0402(8) Uani 1 1 d . . . . .
Cl3 Cl 0.6277(4) 0.2017(2) 0.9579(3) 0.2283(19) Uani 1 1 d D U . . .
C51 C 0.9563(3) 0.28064(11) 0.6515(2) 0.0443(9) Uani 1 1 d . U . . .
C52 C 0.9560(3) 0.24781(14) 0.7135(2) 0.0724(15) Uani 1 1 d G U . . .
H52 H 0.919072 0.257688 0.745193 0.087 Uiso 1 1 calc R . . . .
C53 C 1.0108(3) 0.20020(14) 0.7280(3) 0.0871(18) Uani 1 1 d G U . . .
H53 H 1.010541 0.178236 0.769515 0.104 Uiso 1 1 calc R . . . .
C54 C 1.0659(3) 0.18544(12) 0.6806(3) 0.0733(16) Uani 1 1 d G U . . .
H54 H 1.102573 0.153586 0.690386 0.088 Uiso 1 1 calc R . . . .
C55 C 1.0662(3) 0.21827(16) 0.6187(2) 0.0828(18) Uani 1 1 d G U . . .
H55 H 1.103136 0.208388 0.586935 0.099 Uiso 1 1 calc R . . . .
C56 C 1.0114(3) 0.26587(15) 0.60408(19) 0.0754(16) Uani 1 1 d G U . . .
H56 H 1.011666 0.287840 0.562612 0.091 Uiso 1 1 calc R . . . .
C15 C 0.4891(3) 0.43402(16) 0.8072(2) 0.0359(8) Uani 1 1 d . . . . .
C13 C 0.4292(3) 0.51271(18) 0.7532(2) 0.0403(9) Uani 1 1 d . . . . .
H13 H 0.424455 0.546858 0.732298 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8153(3) 0.50486(16) 0.5897(3) 0.0399(8) Uani 1 1 d . . . . .
C43 C 0.9863(3) 0.39030(16) 0.6908(2) 0.0376(8) Uani 1 1 d . . . . .
C17 C 0.6207(3) 0.39566(19) 0.9581(3) 0.0440(9) Uani 1 1 d . . . . .
C16 C 0.3869(3) 0.43758(19) 0.7932(2) 0.0423(9) Uani 1 1 d . . . . .
H16 H 0.348188 0.410812 0.804645 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6084(3) 0.56014(16) 0.7127(2) 0.0363(8) Uani 1 1 d . . . . .
C7 C 0.6966(3) 0.53626(19) 0.8827(2) 0.0442(9) Uani 1 1 d . . . . .
C41 C 1.0739(3) 0.4635(2) 0.7484(3) 0.0509(11) Uani 1 1 d . . . . .
H41 H 1.090770 0.497868 0.767761 0.061 Uiso 1 1 calc R . . . .
C6 C 0.6633(4) 0.60717(19) 0.7250(3) 0.0506(11) Uani 1 1 d . . . . .
H6 H 0.717152 0.613534 0.773210 0.061 Uiso 1 1 calc R . . . .
C29 C 0.9104(3) 0.54627(17) 0.7468(3) 0.0460(10) Uani 1 1 d . . . . .
C23 C 0.4728(4) 0.3268(2) 0.8414(3) 0.0501(10) Uani 1 1 d . U . . .
C2 C 0.5306(3) 0.55125(18) 0.6384(2) 0.0414(9) Uani 1 1 d . . . . .
H2 H 0.494737 0.519154 0.628732 0.050 Uiso 1 1 calc R . . . .
C36 C 0.8779(4) 0.5075(2) 0.5450(3) 0.0579(12) Uani 1 1 d . . . . .
H36 H 0.945699 0.495096 0.566469 0.069 Uiso 1 1 calc R . . . .
C40 C 0.7141(3) 0.5225(2) 0.5553(3) 0.0492(10) Uani 1 1 d . . . . .
H40 H 0.669941 0.519529 0.583401 0.059 Uiso 1 1 calc R . . . .
C22 C 0.5675(5) 0.4288(2) 0.9914(3) 0.0592(13) Uani 1 1 d . . . . .
H22 H 0.503199 0.442086 0.959296 0.071 Uiso 1 1 calc R . . . .
C44 C 1.0890(3) 0.3802(2) 0.7203(3) 0.0493(10) Uani 1 1 d . . . . .
H44 H 1.118308 0.347399 0.717107 0.059 Uiso 1 1 calc R . . . .
C50 C 0.7532(4) 0.3585(2) 0.4835(3) 0.0551(12) Uani 1 1 d . . . . .
H50 H 0.702025 0.348124 0.502404 0.066 Uiso 1 1 calc R . . . .
C34 C 0.9348(4) 0.5469(2) 0.8290(3) 0.0593(13) Uani 1 1 d . . . . .
H34 H 0.930168 0.515775 0.855383 0.071 Uiso 1 1 calc R . . . .
C46 C 0.9286(4) 0.3784(2) 0.5055(3) 0.0588(12) Uani 1 1 d . . . . .
H46 H 0.997452 0.381190 0.539572 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5059(4) 0.5892(2) 0.5790(3) 0.0562(12) Uani 1 1 d . . . . .
H3 H 0.453454 0.582784 0.529998 0.067 Uiso 1 1 calc R . . . .
C5 C 0.6371(6) 0.6451(2) 0.6642(4) 0.0696(16) Uani 1 1 d . . . . .
H5 H 0.673670 0.676957 0.672710 0.084 Uiso 1 1 calc R . . . .
C8 C 0.7791(4) 0.5117(2) 0.9410(3) 0.0602(13) Uani 1 1 d . . . . .
H8 H 0.807393 0.480778 0.929303 0.072 Uiso 1 1 calc R . . . .
C30 C 0.9181(4) 0.59288(19) 0.7092(4) 0.0586(13) Uani 1 1 d . . . . .
H30 H 0.903368 0.593184 0.654570 0.070 Uiso 1 1 calc R . . . .
C39 C 0.6777(4) 0.5447(2) 0.4795(3) 0.0610(13) Uani 1 1 d . . . . .
H39 H 0.610185 0.557490 0.457863 0.073 Uiso 1 1 calc R . . . .
C38 C 0.7405(5) 0.5478(2) 0.4368(3) 0.0633(13) Uani 1 1 d . . . . .
H38 H 0.716092 0.562883 0.386176 0.076 Uiso 1 1 calc R . . . .
C37 C 0.8401(5) 0.5286(3) 0.4684(4) 0.0696(15) Uani 1 1 d . . . . .
H37 H 0.882156 0.529695 0.438392 0.083 Uiso 1 1 calc R . . . .
C21 C 0.6079(5) 0.4427(3) 1.0715(3) 0.0694(15) Uani 1 1 d . . . . .
H21 H 0.571032 0.464959 1.092742 0.083 Uiso 1 1 calc R . . . .
C12 C 0.6530(4) 0.5824(2) 0.9006(3) 0.0632(14) Uani 1 1 d . . . . .
H12 H 0.596099 0.598325 0.862008 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4372(5) 0.3129(3) 0.9013(4) 0.0723(15) Uani 1 1 d . U . . .
H28 H 0.466907 0.328122 0.951597 0.087 Uiso 1 1 calc R . . . .
C18 C 0.7141(4) 0.3748(3) 1.0066(3) 0.0729(18) Uani 1 1 d . . . . .
H18 H 0.750077 0.351670 0.985753 0.087 Uiso 1 1 calc R . . . .
C49 C 0.7263(5) 0.3707(3) 0.4033(3) 0.0766(18) Uani 1 1 d . . . . .
H49 H 0.657723 0.367688 0.368762 0.092 Uiso 1 1 calc R . . . .
C4 C 0.5588(5) 0.6365(2) 0.5926(4) 0.0685(16) Uani 1 1 d . . . . .
H4 H 0.541592 0.662549 0.553194 0.082 Uiso 1 1 calc R . . . .
C48 C 0.7998(5) 0.3872(3) 0.3748(3) 0.0695(16) Uani 1 1 d . . . . .
H48 H 0.781341 0.395699 0.321187 0.083 Uiso 1 1 calc R . . . .
C47 C 0.9008(6) 0.3911(3) 0.4255(4) 0.0717(16) Uani 1 1 d . . . . .
H47 H 0.950995 0.402273 0.406180 0.086 Uiso 1 1 calc R . . . .
C20 C 0.7027(5) 0.4233(3) 1.1188(3) 0.0705(16) Uani 1 1 d . . . . .
H20 H 0.731839 0.433632 1.171949 0.085 Uiso 1 1 calc R . . . .
C33 C 0.9655(5) 0.5934(3) 0.8712(4) 0.0791(19) Uani 1 1 d . . . . .
H33 H 0.982380 0.593205 0.926095 0.095 Uiso 1 1 calc R . . . .
C31 C 0.9483(5) 0.6399(2) 0.7537(5) 0.0762(19) Uani 1 1 d . . . . .
H31 H 0.952449 0.671533 0.728197 0.091 Uiso 1 1 calc R . . . .
C32 C 0.9717(5) 0.6396(3) 0.8342(5) 0.082(2) Uani 1 1 d . . . . .
H32 H 0.991776 0.670816 0.863506 0.098 Uiso 1 1 calc R . . . .
C24 C 0.4325(6) 0.3015(3) 0.7693(4) 0.0752(15) Uani 1 1 d . U . . .
H24 H 0.458397 0.309095 0.729636 0.090 Uiso 1 1 calc R . . . .
C19 C 0.7549(5) 0.3886(4) 1.0880(4) 0.086(2) Uani 1 1 d . . . . .
H19 H 0.817606 0.374199 1.121099 0.103 Uiso 1 1 calc R . . . .
C11 C 0.6956(6) 0.6044(3) 0.9767(4) 0.087(2) Uani 1 1 d . . . . .
H11 H 0.667690 0.635346 0.988761 0.104 Uiso 1 1 calc R . . . .
C10 C 0.7791(7) 0.5803(4) 1.0341(4) 0.097(3) Uani 1 1 d . . . . .
H10 H 0.808330 0.595695 1.084390 0.116 Uiso 1 1 calc R . . . .
C27 C 0.3573(6) 0.2762(3) 0.8867(5) 0.093(2) Uani 1 1 d . U . . .
H27 H 0.331384 0.268215 0.926233 0.112 Uiso 1 1 calc R . . . .
C26 C 0.3172(7) 0.2520(3) 0.8139(5) 0.096(2) Uani 1 1 d . U . . .
H26 H 0.265054 0.226703 0.804511 0.115 Uiso 1 1 calc R . . . .
C9 C 0.8198(6) 0.5336(4) 1.0177(3) 0.089(2) Uani 1 1 d . . . . .
H9 H 0.874022 0.516672 1.057432 0.107 Uiso 1 1 calc R . . . .
C25 C 0.3529(7) 0.2645(3) 0.7548(5) 0.095(2) Uani 1 1 d . U . . .
H25 H 0.324236 0.248343 0.705056 0.114 Uiso 1 1 calc R . . . .
Cl1 Cl 0.8676(6) 0.7315(2) 0.9508(3) 0.265(3) Uani 1 1 d D U . . .
Cl2 Cl 0.8961(6) 0.7201(2) 1.1071(3) 0.267(3) Uani 1 1 d D U . . .
C57 C 0.9486(15) 0.7029(7) 1.0364(5) 0.265(3) Uani 1 1 d D U . . .
H57A H 1.018366 0.716793 1.050974 0.319 Uiso 1 1 calc R . . . .
H57B H 0.950346 0.664591 1.030725 0.319 Uiso 1 1 calc R . . . .
C58 C 0.7517(6) 0.2025(8) 0.9636(10) 0.236(2) Uani 1 1 d D U . . .
H58A H 0.750514 0.217896 0.913926 0.283 Uiso 1 1 calc R . . . .
H58B H 0.771604 0.165525 0.963027 0.283 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'
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'
O O 0.0492 0.0322 '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
Cu2 Br1 Cu3 62.24(2) . . ?
Cu1 Br1 Cu2 73.31(2) . . ?
Cu1 Br1 Cu3 60.35(2) . . ?
Cu3 Br2 Cu2 69.01(2) . . ?
Cu3 Br3 Cu1 67.40(3) . . ?
Br1 Cu2 Br2 111.04(3) . . ?
Br1 Cu2 Cu1 51.991(19) . . ?
Br1 Cu2 Cu3 65.30(2) . . ?
Br2 Cu2 Cu1 67.63(2) . . ?
Br2 Cu2 Cu3 54.10(2) . . ?
Cu3 Cu2 Cu1 55.80(2) . . ?
P3 Cu2 Br1 99.08(3) . . ?
P3 Cu2 Br2 115.91(3) . . ?
P3 Cu2 Cu1 144.68(4) . . ?
P3 Cu2 Cu3 96.19(3) . . ?
P3 Cu2 P2 118.79(4) . . ?
P2 Cu2 Br1 112.96(4) . . ?
P2 Cu2 Br2 99.60(3) . . ?
P2 Cu2 Cu1 93.59(3) . . ?
P2 Cu2 Cu3 144.07(4) . . ?
Br1 Cu1 Br3 99.81(3) . . ?
Br1 Cu1 Cu2 54.697(19) . . ?
Br1 Cu1 Cu3 68.18(2) . . ?
Br3 Cu1 Cu2 115.36(3) . . ?
Br3 Cu1 Cu3 55.98(2) . . ?
Cu3 Cu1 Cu2 59.38(2) . . ?
P1 Cu1 Br1 127.84(4) . . ?
P1 Cu1 Br3 129.88(4) . . ?
P1 Cu1 Cu2 105.64(4) . . ?
P1 Cu1 Cu3 149.32(5) . . ?
Br2 Cu3 Br1 102.26(3) . . ?
Br2 Cu3 Cu2 56.89(2) . . ?
Br2 Cu3 Cu1 73.14(3) . . ?
Br3 Cu3 Br1 88.76(3) . . ?
Br3 Cu3 Br2 103.08(3) . . ?
Br3 Cu3 Cu2 121.44(3) . . ?
Br3 Cu3 Cu1 56.62(2) . . ?
Cu2 Cu3 Br1 52.455(19) . . ?
Cu1 Cu3 Br1 51.46(2) . . ?
Cu1 Cu3 Cu2 64.82(2) . . ?
P4 Cu3 Br1 103.05(4) . . ?
P4 Cu3 Br2 125.11(5) . . ?
P4 Cu3 Br3 125.27(5) . . ?
P4 Cu3 Cu2 107.01(4) . . ?
P4 Cu3 Cu1 153.69(5) . . ?
C14 P3 Cu2 119.82(13) . . ?
C14 P3 C1 100.59(18) . . ?
C14 P3 C7 101.23(19) . . ?
C1 P3 Cu2 106.42(12) . . ?
C7 P3 Cu2 120.49(15) . . ?
C7 P3 C1 105.9(2) . . ?
C42 P2 Cu2 116.59(14) . . ?
C42 P2 C35 104.85(19) . . ?
C42 P2 C29 102.29(19) . . ?
C35 P2 Cu2 120.12(14) . . ?
C35 P2 C29 102.3(2) . . ?
C29 P2 Cu2 108.35(15) . . ?
C45 P1 Cu1 117.50(14) . . ?
C45 P1 C51 104.51(17) . . ?
C51 P1 Cu1 113.47(11) . . ?
C43 P1 Cu1 114.54(13) . . ?
C43 P1 C45 102.6(2) . . ?
C43 P1 C51 102.45(18) . . ?
C15 P4 Cu3 116.86(13) . . ?
C15 P4 C17 102.7(2) . . ?
C15 P4 C23 100.6(2) . . ?
C17 P4 Cu3 115.33(15) . . ?
C17 P4 C23 105.8(2) . . ?
C23 P4 Cu3 113.86(16) . . ?
C16 O00B C13 105.7(3) . . ?
C41 O00C C44 106.3(3) . . ?
C43 C42 P2 129.1(3) . . ?
C41 C42 P2 125.5(3) . . ?
C41 C42 C43 105.1(4) . . ?
C15 C14 P3 128.4(3) . . ?
C13 C14 P3 126.3(3) . . ?
C13 C14 C15 105.3(3) . . ?
C50 C45 P1 119.0(3) . . ?
C50 C45 C46 118.4(4) . . ?
C46 C45 P1 122.6(4) . . ?
C52 C51 P1 116.67(18) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 P1 123.30(18) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C14 C15 P4 128.7(3) . . ?
C16 C15 P4 125.2(3) . . ?
C16 C15 C14 106.0(4) . . ?
O00B C13 H13 124.2 . . ?
C14 C13 O00B 111.7(4) . . ?
C14 C13 H13 124.2 . . ?
C36 C35 P2 124.5(4) . . ?
C40 C35 P2 117.0(3) . . ?
C40 C35 C36 118.3(4) . . ?
C42 C43 P1 128.0(3) . . ?
C44 C43 P1 126.2(3) . . ?
C44 C43 C42 105.8(4) . . ?
C22 C17 P4 122.5(4) . . ?
C18 C17 P4 118.7(4) . . ?
C18 C17 C22 118.8(5) . . ?
O00B C16 H16 124.3 . . ?
C15 C16 O00B 111.4(4) . . ?
C15 C16 H16 124.3 . . ?
C6 C1 P3 122.6(4) . . ?
C6 C1 C2 118.6(4) . . ?
C2 C1 P3 118.3(3) . . ?
C8 C7 P3 118.0(4) . . ?
C8 C7 C12 120.1(4) . . ?
C12 C7 P3 121.8(4) . . ?
O00C C41 C42 111.6(4) . . ?
O00C C41 H41 124.2 . . ?
C42 C41 H41 124.2 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.3(5) . . ?
C5 C6 H6 120.3 . . ?
C34 C29 P2 117.6(4) . . ?
C30 C29 P2 123.4(4) . . ?
C30 C29 C34 118.7(5) . . ?
C28 C23 P4 123.7(4) . . ?
C24 C23 P4 117.4(4) . . ?
C24 C23 C28 118.9(5) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C35 C40 H40 119.5 . . ?
C35 C40 C39 120.9(4) . . ?
C39 C40 H40 119.5 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(5) . . ?
C21 C22 H22 119.2 . . ?
O00C C44 H44 124.4 . . ?
C43 C44 O00C 111.2(4) . . ?
C43 C44 H44 124.4 . . ?
C45 C50 H50 119.6 . . ?
C45 C50 C49 120.9(5) . . ?
C49 C50 H50 119.6 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 H8 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.1(5) . . ?
C37 C38 H38 119.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 H21 120.4 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C23 C28 H28 119.8 . . ?
C23 C28 C27 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(6) . . ?
C48 C49 H49 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.7(5) . . ?
C47 C48 H48 120.1 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.2(7) . . ?
C32 C33 H33 119.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(7) . . ?
C26 C27 H27 120.2 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
Cl1 C57 Cl2 104.1(8) . . ?
Cl1 C57 H57A 110.9 . . ?
Cl1 C57 H57B 110.9 . . ?
Cl2 C57 H57A 110.9 . . ?
Cl2 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
Cl4 C58 H58A 106.1 . . ?
Cl4 C58 H58B 106.1 . . ?
Cl3 C58 Cl4 124.9(10) . . ?
Cl3 C58 H58A 106.1 . . ?
Cl3 C58 H58B 106.1 . . ?
H58A C58 H58B 106.3 . . ?
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 Cu2 2.5222(7) . ?
Br1 Cu1 2.4351(7) . ?
Br1 Cu3 2.8901(9) . ?
Br2 Cu2 2.5257(7) . ?
Br2 Cu3 2.4423(10) . ?
Br3 Cu1 2.4471(8) . ?
Br3 Cu3 2.4290(9) . ?
Cu2 Cu1 2.9604(9) . ?
Cu2 Cu3 2.8151(9) . ?
Cu2 P3 2.2784(11) . ?
Cu2 P2 2.2801(11) . ?
Cu1 Cu3 2.7056(9) . ?
Cu1 P1 2.1946(11) . ?
Cu3 P4 2.1868(12) . ?
P3 C14 1.822(4) . ?
P3 C1 1.829(4) . ?
P3 C7 1.824(4) . ?
P2 C42 1.811(4) . ?
P2 C35 1.817(5) . ?
P2 C29 1.838(4) . ?
P1 C45 1.821(4) . ?
P1 C51 1.836(2) . ?
P1 C43 1.804(4) . ?
P4 C15 1.804(4) . ?
P4 C17 1.824(5) . ?
P4 C23 1.824(5) . ?
O00B C13 1.366(5) . ?
O00B C16 1.365(5) . ?
O00C C41 1.355(6) . ?
O00C C44 1.369(6) . ?
C42 C43 1.459(6) . ?
C42 C41 1.359(6) . ?
C14 C15 1.448(6) . ?
C14 C13 1.352(6) . ?
Cl4 C58 1.713(9) . ?
C45 C50 1.368(7) . ?
C45 C46 1.395(6) . ?
Cl3 C58 1.686(8) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C15 C16 1.350(6) . ?
C13 H13 0.9300 . ?
C35 C36 1.386(6) . ?
C35 C40 1.384(6) . ?
C43 C44 1.350(6) . ?
C17 C22 1.387(7) . ?
C17 C18 1.374(7) . ?
C16 H16 0.9300 . ?
C1 C6 1.379(6) . ?
C1 C2 1.396(6) . ?
C7 C8 1.384(7) . ?
C7 C12 1.399(7) . ?
C41 H41 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.396(8) . ?
C29 C34 1.393(7) . ?
C29 C30 1.377(7) . ?
C23 C28 1.387(7) . ?
C23 C24 1.369(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.388(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.387(7) . ?
C44 H44 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.388(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.373(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.366(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.403(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.360(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(9) . ?
C37 H37 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.369(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.390(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.410(9) . ?
C49 H49 0.9300 . ?
C49 C48 1.362(9) . ?
C4 H4 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.368(9) . ?
C47 H47 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.356(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(11) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.394(10) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.379(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(11) . ?
C27 H27 0.9300 . ?
C27 C26 1.366(11) . ?
C26 H26 0.9300 . ?
C26 C25 1.366(11) . ?
C9 H9 0.9300 . ?
C25 H25 0.9300 . ?
Cl1 C57 1.700(9) . ?
Cl2 C57 1.737(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
