#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:56:21 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303799 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/57/1575760.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_1575760
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 Cl3 Cu3 O2 P4, C H2 Cl2'
_chemical_formula_sum            'C57 H46 Cl5 Cu3 O2 P4'
_chemical_formula_weight         1254.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             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                107.8130(10)
_cell_angle_beta                 106.5680(10)
_cell_angle_gamma                97.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.78510(10)
_cell_length_b                   13.4486(2)
_cell_length_c                   18.4148(2)
_cell_measurement_reflns_used    84949
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.9590
_cell_measurement_theta_min      3.5010
_cell_volume                     2809.91(6)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(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 0.985
_diffrn_measured_fraction_theta_max 0.949
_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  39.00   0.50    0.50    --    5.00 -52.00 141.00  246
  2  ω    -82.00  42.00   0.50    0.50    --  -47.30  52.00 -74.00  248
  3  ω   -137.00 -13.00   0.50    0.50    --  -47.30 -52.00 141.00  248
  4  ω   -192.00 -68.00   0.50    0.50    -- -102.20 -52.00 141.00  248
  5  ω   -137.00 -13.00   0.50    0.50    -- -102.20  52.00 -74.00  248
  6  ω    -29.00  94.00   0.50    0.50    --    5.00  52.00 -74.00  246
  7  ω   -137.00  -8.00   0.50    0.50    --  -47.30 -75.00  90.00  258
  8  ω   -137.00  -8.00   0.50    0.50    --  -47.30 -75.00-120.00  258
  9  ω   -137.00  -8.00   0.50    0.50    --  -47.30 -75.00 -30.00  258
 10  ω   -151.00 -23.00   0.50    0.50    --  -62.00 -74.00 -95.05  256
 11  ω   -159.00 -31.00   0.50    0.50    --  -70.00 -75.00-142.18  256
 12  ω   -159.00 -31.00   0.50    0.50    --  -70.00 -75.00  21.58  256
 13  ω   -159.00 -32.00   0.50    0.50    --  -70.00 -73.00-171.52  254
 14  ω   -163.00 -35.00   0.50    0.50    --  -74.00 -75.00  73.54  256
 15  ω   -163.00 -35.00   0.50    0.50    --  -74.00 -75.00 128.30  256
 16  ω   -171.00 -43.00   0.50    0.50    --  -82.00 -74.00   3.16  256
 17  ω   -175.00 -47.00   0.50    0.50    --  -86.00 -75.00 -11.26  256
 18  ω   -175.00 -47.00   0.50    0.50    --  -86.00 -75.00 -84.20  256
 19  ω   -179.00 -53.00   0.50    0.50    --  -90.00 -72.00 148.69  252
 20  ω   -179.00 -51.00   0.50    0.50    --  -90.00 -74.00  74.03  256
 21  ω   -179.00 -51.00   0.50    0.50    --  -90.00 -74.00 109.98  256
 22  ω   -179.00 -51.00   0.50    0.50    --  -90.00 -74.00 -53.06  256
 23  ω   -179.00 -56.00   0.50    0.50    --  -90.00 -62.00  89.25  246
 24  ω   -179.00 -51.00   0.50    0.50    --  -90.00 -75.00 -90.16  256
 25  ω   -179.00 -55.00   0.50    0.50    --  -90.00 -65.00   4.16  248
 26  ω   -179.00 -52.00   0.50    0.50    --  -90.00 -73.00 -32.83  254
 27  ω   -183.00 -55.00   0.50    0.50    --  -94.00 -74.00-172.37  256
 28  ω   -183.00 -56.00   0.50    0.50    --  -94.00 -73.00-138.21  254
 29  ω   -183.00 -55.00   0.50    0.50    --  -94.00 -75.00-148.01  256
 30  ω   -183.00 -56.00   0.50    0.50    --  -94.00 -73.00 140.98  254
 31  ω   -183.00 -56.00   0.50    0.50    --  -94.00 -73.00-120.00  254
 32  ω   -183.00 -56.00   0.50    0.50    --  -94.00 -73.00-120.00  254
 33  ω   -187.00 -59.00   0.50    0.50    --  -98.00 -75.00  60.88  256
 34  ω   -142.00 -13.00   0.50    0.50    -- -102.20  75.00  30.00  258
 35  ω   -142.00 -13.00   0.50    0.50    -- -102.20  75.00-120.00  258
 36  ω   -142.00 -13.00   0.50    0.50    -- -102.20  75.00-180.00  258
 37  ω   -142.00 -13.00   0.50    0.50    -- -102.20  75.00 -30.00  258
 38  ω   -192.00 -63.00   0.50    0.50    -- -102.20 -75.00   0.00  258
 39  ω   -142.00 -13.00   0.50    0.50    -- -102.20  75.00  90.00  258
 40  ω    -34.00  94.00   0.50    0.50    --    5.00  75.00  60.00  256
 41  ω   -137.00 -15.00   0.50    0.50    --  -47.30 -75.00   0.00  244
 42  ω   -155.00 -27.00   0.50    0.50    --  -66.00 -75.00  63.20  256
 43  ω   -159.00 -31.00   0.50    0.50    --  -70.00 -75.00 148.30  256
 44  ω   -163.00 -35.00   0.50    0.50    --  -74.00 -75.00 -33.59  256
 45  ω   -163.00 -35.00   0.50    0.50    --  -74.00 -75.00  -6.46  256
 46  ω   -163.00 -36.00   0.50    0.50    --  -74.00 -73.00 -70.51  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      0.0681828000
_diffrn_orient_matrix_UB_12      0.0319049000
_diffrn_orient_matrix_UB_13      -0.0494928000
_diffrn_orient_matrix_UB_21      0.0114407000
_diffrn_orient_matrix_UB_22      -0.1165874000
_diffrn_orient_matrix_UB_23      -0.0328489000
_diffrn_orient_matrix_UB_31      -0.1092271000
_diffrn_orient_matrix_UB_32      -0.0263883000
_diffrn_orient_matrix_UB_33      -0.0722397000
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            121055
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.529
_diffrn_reflns_theta_min         3.550
_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    4.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68148
_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    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.132
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10888
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0552
_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)+(0.1026P)²+3.5726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10520
_reflns_number_total             10888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01864a2.cif
_cod_data_source_block           cx-fn-cl-200k-190924
_cod_depositor_comments
'Adding full bibliography for 1575758--1575760.cif.'
_cod_database_code               1575760
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'H C P O Cu Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.757
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4-C57 \\sim Cl5-C57
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl5 \\sim C57 \\sim Cl4: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: 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)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C44(H44), C30(H30), C36(H36), C46(H46), C15(H15), C40(H40),
 C50(H50), C54(H54), C52(H52), C12(H12), C34(H34), C56(H56), C24(H24), C37(H37),
  C31(H31), C14(H14), C28(H28), C25(H25), C39(H39), C55(H55), C53(H53),
 C26(H26), C38(H38), C6(H6), C47(H47), C2(H2), C48(H48), C8(H8), C11(H11),
 C49(H49), C27(H27), C32(H32), C33(H33), C18(H18), C5(H5), C3(H3), C4(H4),
 C10(H10), C20(H20), C22(H22), C19(H19), C9(H9), C21(H21)
;
_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.821
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27391(4) 0.73940(4) 0.26767(3) 0.03937(16) Uani 1 1 d . . . . .
Cu2 Cu 0.48629(4) 0.71650(4) 0.23898(3) 0.04726(17) Uani 1 1 d . . . . .
Cu3 Cu 0.34260(5) 0.79870(5) 0.14679(4) 0.05683(19) Uani 1 1 d . . . . .
Cl3 Cl 0.26944(6) 0.62163(6) 0.13899(5) 0.04162(19) Uani 1 1 d . . . . .
P4 P 0.29973(6) 0.63741(6) 0.34674(5) 0.03481(18) Uani 1 1 d . . . . .
P3 P 0.53046(6) 0.57881(6) 0.26854(5) 0.03621(19) Uani 1 1 d . . . . .
Cl1 Cl 0.44536(7) 0.87185(6) 0.31213(5) 0.0456(2) Uani 1 1 d . . . . .
P1 P 0.14465(7) 0.83975(6) 0.27092(5) 0.0403(2) Uani 1 1 d . . . . .
P2 P 0.21897(7) 0.88330(7) 0.10223(5) 0.0423(2) Uani 1 1 d . . . . .
Cl2 Cl 0.51972(7) 0.78856(8) 0.14525(6) 0.0528(2) Uani 1 1 d . . . . .
O2 O 0.3042(2) 0.32936(17) 0.24799(15) 0.0449(5) Uani 1 1 d . . . . .
O1 O 0.1509(3) 1.1294(2) 0.25290(19) 0.0668(8) Uani 1 1 d . . . . .
C42 C 0.3279(2) 0.5078(2) 0.30302(18) 0.0347(6) Uani 1 1 d . . . . .
C43 C 0.4166(2) 0.4856(2) 0.27064(19) 0.0370(6) Uani 1 1 d . . . . .
C41 C 0.2634(3) 0.4104(3) 0.2870(2) 0.0405(7) Uani 1 1 d . . . . .
H41 H 0.1995 0.4002 0.3010 0.049 Uiso 1 1 calc R . . . .
C35 C 0.4049(3) 0.6935(2) 0.44769(19) 0.0381(6) Uani 1 1 d . . . . .
C29 C 0.1696(3) 0.6007(3) 0.3650(2) 0.0415(7) Uani 1 1 d . . . . .
C44 C 0.3973(3) 0.3778(3) 0.2387(2) 0.0432(7) Uani 1 1 d . . . . .
H44 H 0.4419 0.3410 0.2135 0.052 Uiso 1 1 calc R . . . .
C45 C 0.6408(3) 0.6105(3) 0.3652(2) 0.0405(7) Uani 1 1 d . . . . .
C51 C 0.5741(3) 0.4882(3) 0.1924(2) 0.0420(7) Uani 1 1 d . . . . .
C16 C 0.1829(3) 0.9773(3) 0.1789(2) 0.0429(7) Uani 1 1 d . . . . .
C23 C 0.0836(3) 0.7974(3) 0.0317(2) 0.0463(7) Uani 1 1 d . . . . .
C7 C -0.0014(3) 0.7726(3) 0.2135(3) 0.0489(8) Uani 1 1 d . . . . .
C30 C 0.1619(3) 0.6256(3) 0.4419(2) 0.0513(8) Uani 1 1 d . . . . .
H30 H 0.2259 0.6587 0.4878 0.062 Uiso 1 1 calc R . . . .
C13 C 0.1566(3) 0.9611(3) 0.2465(2) 0.0453(7) Uani 1 1 d . . . . .
C36 C 0.4606(3) 0.6329(3) 0.4877(2) 0.0460(7) Uani 1 1 d . . . . .
H36 H 0.4475 0.5591 0.4614 0.055 Uiso 1 1 calc R . . . .
C46 C 0.6556(3) 0.5425(3) 0.4086(2) 0.0533(8) Uani 1 1 d . . . . .
H46 H 0.6085 0.4742 0.3872 0.064 Uiso 1 1 calc R . . . .
C15 C 0.1784(3) 1.0801(3) 0.1868(3) 0.0552(9) Uani 1 1 d . . . . .
H15 H 0.1923 1.1128 0.1516 0.066 Uiso 1 1 calc R . . . .
C40 C 0.4276(4) 0.8035(3) 0.4885(2) 0.0562(9) Uani 1 1 d . . . . .
H40 H 0.3937 0.8461 0.4622 0.067 Uiso 1 1 calc R . . . .
C1 C 0.1552(3) 0.8960(3) 0.3774(2) 0.0514(8) Uani 1 1 d . . . . .
C50 C 0.7127(4) 0.7116(3) 0.3989(3) 0.0621(10) Uani 1 1 d . . . . .
H50 H 0.7045 0.7591 0.3712 0.075 Uiso 1 1 calc R . . . .
C54 C 0.6262(4) 0.3466(4) 0.0699(3) 0.0648(11) Uani 1 1 d . . . . .
H54 H 0.6435 0.2989 0.0289 0.078 Uiso 1 1 calc R . . . .
C52 C 0.5150(4) 0.4683(3) 0.1121(2) 0.0570(9) Uani 1 1 d . . . . .
H52 H 0.4578 0.5032 0.0993 0.068 Uiso 1 1 calc R . . . .
C12 C -0.0249(3) 0.6723(3) 0.1523(3) 0.0640(11) Uani 1 1 d . . . . .
H12 H 0.0332 0.6420 0.1419 0.077 Uiso 1 1 calc R . . . .
C34 C 0.0728(3) 0.5548(4) 0.2986(3) 0.0619(10) Uani 1 1 d . . . . .
H34 H 0.0764 0.5392 0.2467 0.074 Uiso 1 1 calc R . . . .
C56 C 0.6608(3) 0.4374(4) 0.2110(3) 0.0599(10) Uani 1 1 d . . . . .
H56 H 0.7021 0.4507 0.2650 0.072 Uiso 1 1 calc R . . . .
C24 C -0.0157(3) 0.8314(3) 0.0218(3) 0.0562(9) Uani 1 1 d . . . . .
H24 H -0.0142 0.9019 0.0511 0.067 Uiso 1 1 calc R . . . .
C37 C 0.5355(4) 0.6812(3) 0.5662(2) 0.0569(9) Uani 1 1 d . . . . .
H37 H 0.5727 0.6396 0.5921 0.068 Uiso 1 1 calc R . . . .
C31 C 0.0573(4) 0.6007(5) 0.4500(3) 0.0737(13) Uani 1 1 d . . . . .
H31 H 0.0523 0.6162 0.5015 0.088 Uiso 1 1 calc R . . . .
C14 C 0.1384(4) 1.0554(3) 0.2878(3) 0.0585(9) Uani 1 1 d . . . . .
H14 H 0.1195 1.0680 0.3345 0.070 Uiso 1 1 calc R . . . .
C28 C 0.0796(4) 0.6926(3) -0.0130(2) 0.0628(11) Uani 1 1 d . . . . .
H28 H 0.1453 0.6683 -0.0081 0.075 Uiso 1 1 calc R . . . .
C25 C -0.1179(4) 0.7619(4) -0.0312(3) 0.0671(11) Uani 1 1 d . . . . .
H25 H -0.1839 0.7857 -0.0369 0.080 Uiso 1 1 calc R . . . .
C39 C 0.4997(4) 0.8501(3) 0.5675(3) 0.0666(11) Uani 1 1 d . . . . .
H39 H 0.5109 0.9234 0.5949 0.080 Uiso 1 1 calc R . . . .
C55 C 0.6858(4) 0.3666(4) 0.1489(3) 0.0707(12) Uani 1 1 d . . . . .
H55 H 0.7438 0.3326 0.1615 0.085 Uiso 1 1 calc R . . . .
C53 C 0.5394(4) 0.3972(4) 0.0500(3) 0.0647(11) Uani 1 1 d . . . . .
H53 H 0.4984 0.3835 -0.0041 0.078 Uiso 1 1 calc R . . . .
C26 C -0.1207(4) 0.6578(4) -0.0752(3) 0.0742(14) Uani 1 1 d . . . . .
H26 H -0.1884 0.6114 -0.1114 0.089 Uiso 1 1 calc R . . . .
C38 C 0.5554(4) 0.7894(3) 0.6065(2) 0.0623(10) Uani 1 1 d . . . . .
H38 H 0.6059 0.8216 0.6593 0.075 Uiso 1 1 calc R . . . .
C6 C 0.2523(4) 0.9751(4) 0.4309(3) 0.0644(10) Uani 1 1 d . . . . .
H6 H 0.3041 1.0022 0.4110 0.077 Uiso 1 1 calc R . . . .
C47 C 0.7400(4) 0.5748(4) 0.4838(3) 0.0672(11) Uani 1 1 d . . . . .
H47 H 0.7486 0.5283 0.5124 0.081 Uiso 1 1 calc R . . . .
C2 C 0.0825(5) 0.8563(4) 0.4097(3) 0.0757(13) Uani 1 1 d . . . . .
H2 H 0.0200 0.8008 0.3763 0.091 Uiso 1 1 calc R . . . .
C48 C 0.8107(4) 0.6749(4) 0.5161(3) 0.0718(12) Uani 1 1 d . . . . .
H48 H 0.8674 0.6963 0.5663 0.086 Uiso 1 1 calc R . . . .
C17 C 0.2646(4) 0.9664(4) 0.0502(3) 0.0621(10) Uani 1 1 d . U . . .
C8 C -0.0895(4) 0.8178(5) 0.2261(4) 0.0775(14) Uani 1 1 d . . . . .
H8 H -0.0748 0.8858 0.2650 0.093 Uiso 1 1 calc R . . . .
C11 C -0.1362(4) 0.6182(4) 0.1071(4) 0.0863(17) Uani 1 1 d . . . . .
H11 H -0.1529 0.5519 0.0658 0.104 Uiso 1 1 calc R . . . .
C49 C 0.7973(4) 0.7423(4) 0.4742(3) 0.0815(16) Uani 1 1 d . . . . .
H49 H 0.8453 0.8102 0.4961 0.098 Uiso 1 1 calc R . . . .
C27 C -0.0234(5) 0.6233(4) -0.0655(3) 0.0763(14) Uani 1 1 d . . . . .
H27 H -0.0257 0.5524 -0.0942 0.092 Uiso 1 1 calc R . . . .
C32 C -0.0367(4) 0.5544(5) 0.3840(4) 0.0816(15) Uani 1 1 d . . . . .
H32 H -0.1057 0.5379 0.3902 0.098 Uiso 1 1 calc R . . . .
C33 C -0.0300(4) 0.5317(5) 0.3081(4) 0.0871(17) Uani 1 1 d . . . . .
H33 H -0.0948 0.5006 0.2627 0.105 Uiso 1 1 calc R . . . .
C18 C 0.1992(5) 0.9663(4) -0.0235(3) 0.0794(13) Uani 1 1 d . U . . .
H18 H 0.1261 0.9246 -0.0486 0.095 Uiso 1 1 calc R . . . .
C5 C 0.2707(6) 1.0126(5) 0.5139(3) 0.0851(17) Uani 1 1 d . . . . .
H5 H 0.3361 1.0640 0.5485 0.102 Uiso 1 1 calc R . . . .
C3 C 0.1035(7) 0.9004(6) 0.4934(4) 0.103(2) Uani 1 1 d . . . . .
H3 H 0.0518 0.8765 0.5147 0.124 Uiso 1 1 calc R . . . .
C4 C 0.1999(7) 0.9789(5) 0.5453(4) 0.100(2) Uani 1 1 d . . . . .
H4 H 0.2137 1.0068 0.6009 0.120 Uiso 1 1 calc R . . . .
C10 C -0.2214(4) 0.6640(6) 0.1242(5) 0.101(2) Uani 1 1 d . . . . .
H10 H -0.2957 0.6263 0.0958 0.121 Uiso 1 1 calc R . . . .
C20 C 0.3489(7) 1.0917(6) -0.0244(5) 0.1047(18) Uani 1 1 d . U . . .
H20 H 0.3776 1.1326 -0.0499 0.126 Uiso 1 1 calc R . . . .
C22 C 0.3722(5) 1.0310(6) 0.0870(5) 0.1016(18) Uani 1 1 d . U . . .
H22 H 0.4168 1.0317 0.1370 0.122 Uiso 1 1 calc R . . . .
C19 C 0.2443(7) 1.0303(6) -0.0607(4) 0.1041(18) Uani 1 1 d . U . . .
H19 H 0.2008 1.0297 -0.1108 0.125 Uiso 1 1 calc R . . . .
C9 C -0.1988(4) 0.7620(7) 0.1810(5) 0.102(2) Uani 1 1 d . . . . .
H9 H -0.2574 0.7925 0.1900 0.123 Uiso 1 1 calc R . . . .
C21 C 0.4145(6) 1.0948(7) 0.0503(6) 0.118(2) Uani 1 1 d . U . . .
H21 H 0.4863 1.1391 0.0759 0.141 Uiso 1 1 calc R . . . .
Cl4 Cl 0.3510(5) 0.7897(5) 0.7117(3) 0.2622(19) Uani 1 1 d D U . . .
Cl5 Cl 0.1665(5) 0.8895(5) 0.7098(3) 0.2661(19) Uani 1 1 d D U . . .
C57 C 0.3180(13) 0.9184(15) 0.7331(11) 0.263(2) Uani 1 1 d D U . . .
H57A H 0.3389 0.9545 0.6993 0.316 Uiso 1 1 calc R . . . .
H57B H 0.3567 0.9633 0.7897 0.316 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'
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
Cu3 Cu1 Cu2 55.327(17) . . ?
Cl3 Cu1 Cu2 60.54(2) . . ?
Cl3 Cu1 Cu3 52.73(2) . . ?
Cl3 Cu1 Cl1 102.64(3) . . ?
P4 Cu1 Cu2 91.14(3) . . ?
P4 Cu1 Cu3 144.64(3) . . ?
P4 Cu1 Cl3 103.63(3) . . ?
P4 Cu1 Cl1 107.73(3) . . ?
Cl1 Cu1 Cu2 50.32(2) . . ?
Cl1 Cu1 Cu3 61.57(3) . . ?
P1 Cu1 Cu2 146.05(3) . . ?
P1 Cu1 Cu3 95.71(3) . . ?
P1 Cu1 Cl3 118.82(4) . . ?
P1 Cu1 P4 119.63(3) . . ?
P1 Cu1 Cl1 102.70(3) . . ?
Cu3 Cu2 Cu1 61.415(18) . . ?
Cu3 Cu2 Cl3 52.11(2) . . ?
Cl3 Cu2 Cu1 49.70(2) . . ?
P3 Cu2 Cu1 107.07(3) . . ?
P3 Cu2 Cu3 149.65(4) . . ?
P3 Cu2 Cl3 98.33(3) . . ?
P3 Cu2 Cl1 132.46(4) . . ?
P3 Cu2 Cl2 131.83(4) . . ?
Cl1 Cu2 Cu1 52.56(2) . . ?
Cl1 Cu2 Cu3 65.47(3) . . ?
Cl1 Cu2 Cl3 95.06(3) . . ?
Cl1 Cu2 Cl2 93.07(4) . . ?
Cl2 Cu2 Cu1 114.56(3) . . ?
Cl2 Cu2 Cu3 53.43(3) . . ?
Cl2 Cu2 Cl3 90.96(3) . . ?
Cu2 Cu3 Cu1 63.257(18) . . ?
Cu2 Cu3 Cl1 50.45(2) . . ?
Cl3 Cu3 Cu1 52.79(2) . . ?
Cl3 Cu3 Cu2 64.39(2) . . ?
Cl3 Cu3 Cl1 93.28(3) . . ?
Cl1 Cu3 Cu1 50.26(2) . . ?
P2 Cu3 Cu1 104.27(3) . . ?
P2 Cu3 Cu2 164.98(4) . . ?
P2 Cu3 Cl3 115.97(4) . . ?
P2 Cu3 Cl1 115.58(4) . . ?
P2 Cu3 Cl2 135.57(4) . . ?
Cl2 Cu3 Cu1 117.73(3) . . ?
Cl2 Cu3 Cu2 54.78(3) . . ?
Cl2 Cu3 Cl3 101.26(4) . . ?
Cl2 Cu3 Cl1 83.81(3) . . ?
Cu1 Cl3 Cu2 69.77(2) . . ?
Cu3 Cl3 Cu1 74.47(3) . . ?
Cu3 Cl3 Cu2 63.50(2) . . ?
C42 P4 Cu1 116.48(10) . . ?
C42 P4 C35 103.58(14) . . ?
C42 P4 C29 102.37(14) . . ?
C35 P4 Cu1 119.41(10) . . ?
C35 P4 C29 103.71(15) . . ?
C29 P4 Cu1 109.29(11) . . ?
C43 P3 Cu2 115.79(11) . . ?
C43 P3 C51 100.16(15) . . ?
C45 P3 Cu2 115.56(11) . . ?
C45 P3 C43 104.39(15) . . ?
C45 P3 C51 106.02(15) . . ?
C51 P3 Cu2 113.28(12) . . ?
Cu1 Cl1 Cu3 68.17(3) . . ?
Cu2 Cl1 Cu1 77.12(3) . . ?
Cu2 Cl1 Cu3 64.08(3) . . ?
C7 P1 Cu1 117.90(13) . . ?
C7 P1 C13 101.77(16) . . ?
C7 P1 C1 106.55(19) . . ?
C13 P1 Cu1 121.88(12) . . ?
C13 P1 C1 100.60(17) . . ?
C1 P1 Cu1 106.06(12) . . ?
C16 P2 Cu3 115.40(12) . . ?
C16 P2 C23 103.45(16) . . ?
C16 P2 C17 102.49(18) . . ?
C23 P2 Cu3 115.01(12) . . ?
C23 P2 C17 105.4(2) . . ?
C17 P2 Cu3 113.67(14) . . ?
Cu3 Cl2 Cu2 71.79(3) . . ?
C41 O2 C44 105.9(2) . . ?
C14 O1 C15 106.0(3) . . ?
C43 C42 P4 127.6(2) . . ?
C41 C42 P4 126.6(2) . . ?
C41 C42 C43 105.5(3) . . ?
C42 C43 P3 129.3(2) . . ?
C44 C43 P3 124.9(3) . . ?
C44 C43 C42 105.8(3) . . ?
O2 C41 H41 124.3 . . ?
C42 C41 O2 111.3(3) . . ?
C42 C41 H41 124.3 . . ?
C36 C35 P4 124.2(2) . . ?
C40 C35 P4 117.7(3) . . ?
C40 C35 C36 118.1(3) . . ?
C30 C29 P4 123.5(3) . . ?
C34 C29 P4 117.6(3) . . ?
C34 C29 C30 118.6(3) . . ?
O2 C44 H44 124.3 . . ?
C43 C44 O2 111.5(3) . . ?
C43 C44 H44 124.3 . . ?
C46 C45 P3 124.6(3) . . ?
C46 C45 C50 118.1(3) . . ?
C50 C45 P3 117.3(3) . . ?
C52 C51 P3 117.1(3) . . ?
C52 C51 C56 119.1(3) . . ?
C56 C51 P3 123.8(3) . . ?
C13 C16 P2 127.6(2) . . ?
C15 C16 P2 126.8(3) . . ?
C15 C16 C13 105.5(3) . . ?
C24 C23 P2 123.1(3) . . ?
C28 C23 P2 118.4(3) . . ?
C28 C23 C24 118.5(4) . . ?
C12 C7 P1 117.8(3) . . ?
C8 C7 P1 123.0(4) . . ?
C8 C7 C12 119.2(4) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C16 C13 P1 128.6(3) . . ?
C14 C13 P1 126.0(3) . . ?
C14 C13 C16 105.4(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(4) . . ?
C47 C46 H46 119.6 . . ?
O1 C15 H15 124.3 . . ?
C16 C15 O1 111.3(3) . . ?
C16 C15 H15 124.3 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C6 C1 P1 117.1(3) . . ?
C2 C1 P1 124.2(4) . . ?
C2 C1 C6 118.2(4) . . ?
C45 C50 H50 119.9 . . ?
C45 C50 C49 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C55 C54 H54 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C53 C54 H54 119.8 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.1(4) . . ?
C53 C52 H52 119.4 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C29 C34 H34 119.6 . . ?
C29 C34 C33 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C51 C56 H56 120.1 . . ?
C51 C56 C55 119.8(4) . . ?
C55 C56 H56 120.1 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
O1 C14 H14 124.1 . . ?
C13 C14 O1 111.8(4) . . ?
C13 C14 H14 124.1 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C40 C39 H39 119.6 . . ?
C40 C39 C38 120.7(4) . . ?
C38 C39 H39 119.6 . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C54 C53 H53 120.6 . . ?
C52 C53 C54 118.9(4) . . ?
C52 C53 H53 120.6 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C37 C38 C39 119.0(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(4) . . ?
C49 C48 H48 120.3 . . ?
C18 C17 P2 123.6(4) . . ?
C18 C17 C22 119.1(4) . . ?
C22 C17 P2 117.2(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 120.0 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.3 . . ?
C50 C49 H49 119.5 . . ?
C48 C49 C50 121.1(4) . . ?
C48 C49 H49 119.5 . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.9 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.4 . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 122.9(6) . . ?
C4 C5 H5 118.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C17 C22 H22 119.6 . . ?
C17 C22 C21 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C20 C21 C22 119.3(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
Cl4 C57 Cl5 104.5(11) . . ?
Cl4 C57 H57A 110.9 . . ?
Cl4 C57 H57B 110.9 . . ?
Cl5 C57 H57A 110.9 . . ?
Cl5 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9453(7) . ?
Cu1 Cu3 2.8961(7) . ?
Cu1 Cl3 2.3939(9) . ?
Cu1 P4 2.2742(9) . ?
Cu1 Cl1 2.3988(9) . ?
Cu1 P1 2.2631(9) . ?
Cu2 Cu3 2.7124(7) . ?
Cu2 Cl3 2.7331(9) . ?
Cu2 P3 2.1789(9) . ?
Cu2 Cl1 2.3254(9) . ?
Cu2 Cl2 2.3326(10) . ?
Cu3 Cl3 2.3921(9) . ?
Cu3 Cl1 2.7434(11) . ?
Cu3 P2 2.1790(10) . ?
Cu3 Cl2 2.2933(10) . ?
P4 C42 1.812(3) . ?
P4 C35 1.815(3) . ?
P4 C29 1.828(3) . ?
P3 C43 1.815(3) . ?
P3 C45 1.815(3) . ?
P3 C51 1.826(3) . ?
P1 C7 1.813(4) . ?
P1 C13 1.821(3) . ?
P1 C1 1.831(4) . ?
P2 C16 1.797(4) . ?
P2 C23 1.821(4) . ?
P2 C17 1.821(4) . ?
O2 C41 1.361(4) . ?
O2 C44 1.365(4) . ?
O1 C15 1.361(5) . ?
O1 C14 1.356(5) . ?
C42 C43 1.446(4) . ?
C42 C41 1.355(4) . ?
C43 C44 1.347(4) . ?
C41 H41 0.9300 . ?
C35 C36 1.388(5) . ?
C35 C40 1.387(5) . ?
C29 C30 1.387(5) . ?
C29 C34 1.376(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(5) . ?
C45 C50 1.387(5) . ?
C51 C52 1.378(5) . ?
C51 C56 1.389(5) . ?
C16 C13 1.448(5) . ?
C16 C15 1.355(5) . ?
C23 C24 1.385(5) . ?
C23 C28 1.384(5) . ?
C7 C12 1.398(6) . ?
C7 C8 1.388(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(6) . ?
C13 C14 1.351(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C15 H15 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.375(6) . ?
C1 C6 1.405(6) . ?
C1 C2 1.373(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.395(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.358(7) . ?
C54 C53 1.392(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.390(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.385(6) . ?
C56 H56 0.9300 . ?
C56 C55 1.391(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.350(8) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.397(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.379(7) . ?
C55 H55 0.9300 . ?
C53 H53 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.366(8) . ?
C38 H38 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.356(8) . ?
C17 C18 1.376(7) . ?
C17 C22 1.384(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(10) . ?
C49 H49 0.9300 . ?
C27 H27 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.366(8) . ?
C33 H33 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.415(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.311(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(10) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.344(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.340(11) . ?
C20 C21 1.376(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(8) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C21 H21 0.9300 . ?
Cl4 C57 1.785(14) . ?
Cl5 C57 1.823(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
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 -0.027 0.274 0.228 45.2 3.5 ?
2 0.027 0.726 0.772 45.2 4.1 ?
