# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cx-fn-i-rm-20190630
_database_code_depnum_ccdc_archive 'CCDC 2266626'
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H44 Cu3 I3 O2 P4'
_chemical_formula_sum            'C56 H44 Cu3 I3 O2 P4'
_chemical_formula_weight         1444.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H44Cu2I2O2P4
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'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.0784(2)
_cell_length_b                   17.9614(2)
_cell_length_c                   18.4220(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5981.87(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24016
_cell_measurement_temperature    297.06(10)
_cell_measurement_theta_max      74.2390
_cell_measurement_theta_min      3.3910
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    14.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22040
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29664
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.477
_diffrn_reflns_theta_max         67.476
_diffrn_reflns_theta_min         5.984
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.06(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  45.00   0.50    5.00    --    5.00  43.00 169.00   72
  2  ω    -74.00 -49.00   0.50    5.00    --  -47.20 -43.00  18.00   50
  3  ω    -46.00 -21.00   0.50    5.00    --  -47.20  43.00 169.00   50
  4  ω   -138.00-113.00   0.50    5.00    -- -102.20 -43.00  18.00   50
  5  ω    -76.00 -51.00   0.50    5.00    -- -102.20  43.00 169.00   50
  6  ω     24.00  50.00   0.50    5.00    --    5.00  57.00-150.00   52
  7  ω    -81.00  33.00   0.50    5.00    --  -47.20  57.00  30.00  228
  8  ω   -150.00-100.00   0.50    5.00    -- -102.20 -57.00-150.00  100
  9  ω   -142.00 -13.00   0.50    5.00    -- -102.20  75.00-150.00  258
 10  ω   -183.00 -79.00   0.50    5.00    -- -102.20 -57.00 150.00  208
 11  ω    -99.00 -74.00   0.50    5.00    --  -47.20 -56.00  64.00   50
 12  ω   -132.00-101.00   0.50    5.00    --  -47.20 -38.00 -30.00   62
 13  ω    -90.00 -26.00   0.50    5.00    --  -47.20 -38.00 -30.00  128
 14  ω   -131.00-104.00   0.50    5.00    -- -108.20 -57.00 120.00   54
 15  ω   -197.00-139.00   0.50    5.00    -- -108.20 -57.00 120.00  116
 16  ω   -107.00 -53.00   0.50    5.00    -- -108.20  57.00  60.00  108
 17  ω   -104.00 -78.00   0.50    5.00    -- -108.20  57.00 -90.00   52
 18  ω   -138.00-113.00   0.50    5.00    -- -108.20  57.00  60.00   50
 19  ω    -47.00 -22.00   0.50    5.00    --    5.00 -56.00  64.00   50
;
_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      0.0255970000
_diffrn_orient_matrix_UB_12      0.0707956000
_diffrn_orient_matrix_UB_13      0.0400295000
_diffrn_orient_matrix_UB_21      -0.0600436000
_diffrn_orient_matrix_UB_22      0.0454379000
_diffrn_orient_matrix_UB_23      -0.0395325000
_diffrn_orient_matrix_UB_31      -0.0548489000
_diffrn_orient_matrix_UB_32      -0.0166972000
_diffrn_orient_matrix_UB_33      0.0618262000
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5138
_reflns_number_total             5278
_reflns_odcompleteness_completeness 98.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.047
_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)+(0.1303P)²+15.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
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
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C28(H28), C8(H8), C3(H3), C12(H12), C2(H2), C18(H18), C9(H9),
 C4(H4), C10(H10), C11(H11), C20(H20), C6(H6), C16(H16), C24(H24), C25(H25),
 C26(H26), C22(H22), C19(H19), C21(H21), C5(H5), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55484(2) 0.37103(2) 0.14248(2) 0.04202(19) Uani 1 1 d . . . . .
I2 I 0.5000 0.18276(3) 0.2500 0.0552(2) Uani 1 2 d S T P . .
Cu1 Cu 0.5000 0.45835(6) 0.2500 0.0351(3) Uani 1 2 d S T P . .
Cu2 Cu 0.56491(5) 0.31267(5) 0.27933(6) 0.0506(3) Uani 1 1 d . . . . .
P1 P 0.58804(7) 0.52686(7) 0.30838(7) 0.0312(3) Uani 1 1 d . . . . .
P2 P 0.66642(8) 0.33794(8) 0.34270(7) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.6543(3) 0.4780(3) 0.5093(2) 0.0519(11) Uani 1 1 d . . . . .
C14 C 0.6221(3) 0.4880(3) 0.3926(3) 0.0330(10) Uani 1 1 d . . . . .
C13 C 0.6238(3) 0.5220(3) 0.4583(3) 0.0425(12) Uani 1 1 d . . . . .
H13 H 0.6060 0.5698 0.4671 0.051 Uiso 1 1 calc R . . . .
C7 C 0.6737(3) 0.5552(3) 0.2633(3) 0.0378(11) Uani 1 1 d . . . . .
C15 C 0.6555(3) 0.4149(3) 0.4038(3) 0.0366(11) Uani 1 1 d . . . . .
C28 C 0.6465(5) 0.2139(4) 0.4305(4) 0.0595(16) Uani 1 1 d . U . . .
H28 H 0.5981 0.2142 0.4134 0.071 Uiso 1 1 calc R . . . .
C17 C 0.7490(3) 0.3586(4) 0.2902(3) 0.0445(13) Uani 1 1 d . . . . .
C8 C 0.6852(3) 0.5380(4) 0.1915(3) 0.0505(15) Uani 1 1 d . . . . .
H8 H 0.6490 0.5126 0.1655 0.061 Uiso 1 1 calc R . . . .
C23 C 0.6976(4) 0.2660(3) 0.4059(3) 0.0467(13) Uani 1 1 d . U . . .
C3 C 0.5434(4) 0.7491(4) 0.3440(5) 0.0619(18) Uani 1 1 d . . . . .
H3 H 0.5618 0.7949 0.3289 0.074 Uiso 1 1 calc R . . . .
C12 C 0.7289(3) 0.5930(4) 0.3023(3) 0.0458(13) Uani 1 1 d . . . . .
H12 H 0.7223 0.6039 0.3512 0.055 Uiso 1 1 calc R . . . .
C2 C 0.5724(4) 0.6840(3) 0.3163(4) 0.0499(14) Uani 1 1 d . . . . .
H2 H 0.6086 0.6867 0.2804 0.060 Uiso 1 1 calc R . . . .
C18 C 0.7994(3) 0.4139(4) 0.3097(4) 0.0572(16) Uani 1 1 d . . . . .
H18 H 0.7906 0.4432 0.3504 0.069 Uiso 1 1 calc R . . . .
C9 C 0.7506(4) 0.5585(5) 0.1576(4) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.7586 0.5458 0.1093 0.076 Uiso 1 1 calc R . . . .
C1 C 0.5492(3) 0.6143(3) 0.3403(4) 0.0368(11) Uani 1 1 d . . . . .
C4 C 0.4883(4) 0.7459(4) 0.3931(5) 0.0658(19) Uani 1 1 d . . . . .
H4 H 0.4667 0.7898 0.4096 0.079 Uiso 1 1 calc R . . . .
C10 C 0.8035(4) 0.5974(5) 0.1950(4) 0.0617(18) Uani 1 1 d . . . . .
H10 H 0.8465 0.6126 0.1716 0.074 Uiso 1 1 calc R . . . .
C11 C 0.7932(4) 0.6140(4) 0.2670(4) 0.0570(17) Uani 1 1 d . . . . .
H11 H 0.8298 0.6396 0.2923 0.068 Uiso 1 1 calc R . . . .
C20 C 0.8763(6) 0.3829(6) 0.2086(6) 0.088(3) Uani 1 1 d . . . . .
H20 H 0.9189 0.3909 0.1814 0.105 Uiso 1 1 calc R . . . .
C6 C 0.4914(4) 0.6124(4) 0.3913(5) 0.0597(18) Uani 1 1 d . . . . .
H6 H 0.4721 0.5669 0.4061 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6742(4) 0.4135(3) 0.4755(3) 0.0458(13) Uani 1 1 d . . . . .
H16 H 0.6976 0.3737 0.4984 0.055 Uiso 1 1 calc R . . . .
C24 C 0.7707(4) 0.2631(4) 0.4304(4) 0.0627(17) Uani 1 1 d . U . . .
H24 H 0.8056 0.2965 0.4126 0.075 Uiso 1 1 calc R . . . .
C25 C 0.7914(5) 0.2094(5) 0.4822(4) 0.076(2) Uani 1 1 d . U . . .
H25 H 0.8396 0.2087 0.4998 0.092 Uiso 1 1 calc R . . . .
C26 C 0.7423(6) 0.1593(5) 0.5065(4) 0.077(2) Uani 1 1 d . U . . .
H26 H 0.7567 0.1232 0.5398 0.093 Uiso 1 1 calc R . . . .
C22 C 0.7617(5) 0.3162(4) 0.2294(4) 0.0623(19) Uani 1 1 d . . . . .
H22 H 0.7278 0.2800 0.2154 0.075 Uiso 1 1 calc R . . . .
C19 C 0.8620(5) 0.4251(6) 0.2689(6) 0.084(3) Uani 1 1 d . . . . .
H19 H 0.8953 0.4620 0.2825 0.101 Uiso 1 1 calc R . . . .
C21 C 0.8263(6) 0.3279(7) 0.1887(5) 0.087(3) Uani 1 1 d . . . . .
H21 H 0.8356 0.2987 0.1480 0.104 Uiso 1 1 calc R . . . .
C5 C 0.4631(5) 0.6776(4) 0.4195(6) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.4274 0.6761 0.4558 0.088 Uiso 1 1 calc R . . . .
C27 C 0.6693(6) 0.1615(5) 0.4814(5) 0.078(2) Uani 1 1 d . U . . .
H27 H 0.6353 0.1271 0.4991 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7141(7) . ?
I1 Cu2 2.7364(11) . ?
I1 Cu2 2.8036(11) 3_655 ?
I2 Cu2 2.6671(10) 3_655 ?
I2 Cu2 2.6671(10) . ?
Cu1 I1 2.7141(7) 3_655 ?
Cu1 Cu2 2.9182(14) . ?
Cu1 Cu2 2.9182(14) 3_655 ?
Cu1 P1 2.2814(13) 3_655 ?
Cu1 P1 2.2813(13) . ?
Cu2 I1 2.8036(11) 3_655 ?
Cu2 Cu2 2.5838(18) 3_655 ?
Cu2 P2 2.2217(16) . ?
P1 C14 1.810(5) . ?
P1 C7 1.829(6) . ?
P1 C1 1.818(6) . ?
P2 C15 1.794(6) . ?
P2 C17 1.817(6) . ?
P2 C23 1.829(6) . ?
O1 C13 1.346(7) . ?
O1 C16 1.365(7) . ?
C14 C13 1.357(7) . ?
C14 C15 1.459(7) . ?
C13 H13 0.9300 . ?
C7 C8 1.375(8) . ?
C7 C12 1.404(8) . ?
C15 C16 1.364(8) . ?
C28 H28 0.9300 . ?
C28 C23 1.391(10) . ?
C28 C27 1.391(11) . ?
C17 C18 1.396(10) . ?
C17 C22 1.374(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(9) . ?
C23 C24 1.398(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(10) . ?
C3 C4 1.346(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.392(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(10) . ?
C1 C6 1.405(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(10) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.370(15) . ?
C20 C21 1.388(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(10) . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.407(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.341(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(15) . ?
C22 H22 0.9300 . ?
C22 C21 1.403(13) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?

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
Cu1 I1 Cu2 64.74(3) . . ?
Cu1 I1 Cu2 63.83(3) . 3_655 ?
Cu2 I1 Cu2 55.58(3) . 3_655 ?
Cu2 I2 Cu2 57.94(4) 3_655 . ?
I1 Cu1 I1 109.39(4) 3_655 . ?
I1 Cu1 Cu2 58.00(3) . . ?
I1 Cu1 Cu2 59.57(3) . 3_655 ?
I1 Cu1 Cu2 58.00(3) 3_655 3_655 ?
I1 Cu1 Cu2 59.57(3) 3_655 . ?
Cu2 Cu1 Cu2 52.55(4) . 3_655 ?
P1 Cu1 I1 102.86(3) . 3_655 ?
P1 Cu1 I1 102.86(3) 3_655 . ?
P1 Cu1 I1 113.64(3) . . ?
P1 Cu1 I1 113.64(3) 3_655 3_655 ?
P1 Cu1 Cu2 148.38(5) 3_655 . ?
P1 Cu1 Cu2 96.65(4) 3_655 3_655 ?
P1 Cu1 Cu2 148.38(5) . 3_655 ?
P1 Cu1 Cu2 96.65(4) . . ?
P1 Cu1 P1 114.71(8) . 3_655 ?
I1 Cu2 I1 106.19(3) . 3_655 ?
I1 Cu2 Cu1 56.59(2) 3_655 . ?
I1 Cu2 Cu1 57.26(2) . . ?
I2 Cu2 I1 95.25(3) . 3_655 ?
I2 Cu2 I1 96.84(3) . . ?
I2 Cu2 Cu1 124.75(3) . . ?
Cu2 Cu2 I1 63.53(4) 3_655 . ?
Cu2 Cu2 I1 60.89(4) 3_655 3_655 ?
Cu2 Cu2 I2 61.03(2) 3_655 . ?
Cu2 Cu2 Cu1 63.72(2) 3_655 . ?
P2 Cu2 I1 117.44(6) . . ?
P2 Cu2 I1 106.95(5) . 3_655 ?
P2 Cu2 I2 130.43(6) . . ?
P2 Cu2 Cu1 104.26(5) . . ?
P2 Cu2 Cu2 165.93(6) . 3_655 ?
C14 P1 Cu1 115.70(17) . . ?
C14 P1 C7 102.0(2) . . ?
C14 P1 C1 100.8(3) . . ?
C7 P1 Cu1 121.79(18) . . ?
C1 P1 Cu1 110.41(18) . . ?
C1 P1 C7 103.5(3) . . ?
C15 P2 Cu2 113.36(18) . . ?
C15 P2 C17 105.5(3) . . ?
C15 P2 C23 100.3(3) . . ?
C17 P2 Cu2 116.1(2) . . ?
C17 P2 C23 103.3(3) . . ?
C23 P2 Cu2 116.4(2) . . ?
C13 O1 C16 106.7(4) . . ?
C13 C14 P1 126.8(4) . . ?
C13 C14 C15 105.7(5) . . ?
C15 C14 P1 127.5(4) . . ?
O1 C13 C14 111.6(5) . . ?
O1 C13 H13 124.2 . . ?
C14 C13 H13 124.2 . . ?
C8 C7 P1 120.1(4) . . ?
C8 C7 C12 119.6(5) . . ?
C12 C7 P1 120.3(4) . . ?
C14 C15 P2 130.5(4) . . ?
C16 C15 P2 124.5(4) . . ?
C16 C15 C14 104.8(5) . . ?
C23 C28 H28 120.7 . . ?
C23 C28 C27 118.6(8) . . ?
C27 C28 H28 120.7 . . ?
C18 C17 P2 123.0(5) . . ?
C22 C17 P2 117.3(6) . . ?
C22 C17 C18 119.7(7) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C28 C23 P2 118.5(5) . . ?
C28 C23 C24 119.9(6) . . ?
C24 C23 P2 121.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.7(7) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 121.9(7) . . ?
C1 C2 H2 119.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(8) . . ?
C19 C18 H18 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C2 C1 P1 123.8(5) . . ?
C2 C1 C6 117.3(6) . . ?
C6 C1 P1 118.8(5) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(6) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(9) . . ?
C21 C20 H20 120.5 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
O1 C16 H16 124.4 . . ?
C15 C16 O1 111.2(5) . . ?
C15 C16 H16 124.4 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(8) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(7) . . ?
C27 C26 H26 120.1 . . ?
C17 C22 H22 120.3 . . ?
C17 C22 C21 119.4(9) . . ?
C21 C22 H22 120.3 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(10) . . ?
C20 C19 H19 119.4 . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(8) . . ?
C6 C5 H5 120.2 . . ?
C28 C27 C26 121.4(9) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?

_smtbx_masks_special_details     ?
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 -0.420 540.0 118.1 ?
2 0.500 0.000 -0.883 540.0 118.1 ?

_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 2.832
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cx-fn-br-200k-190924
_database_code_depnum_ccdc_archive 'CCDC 2266627'
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'H C O P Cu Br'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.87931(5)
_cell_length_b                   25.12831(8)
_cell_length_c                   18.02014(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.4798(4)
_cell_angle_gamma                90
_cell_volume                     5848.27(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    96324
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.9850
_cell_measurement_theta_min      3.1180
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.689
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11333
_reflns_number_total             11744
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.070
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cx-fn-cl-200k-190924
_database_code_depnum_ccdc_archive 'CCDC 2266628'
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'H C P O Cu Cl'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.78510(10)
_cell_length_b                   13.4486(2)
_cell_length_c                   18.4148(2)
_cell_angle_alpha                107.8130(10)
_cell_angle_beta                 106.5680(10)
_cell_angle_gamma                97.1950(10)
_cell_volume                     2809.91(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    84949
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.9590
_cell_measurement_theta_min      3.5010
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.757
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10520
_reflns_number_total             10888
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.061
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . . ?

_smtbx_masks_special_details     ?
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 ?

_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
