# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2392957'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H72 Cu2 N6 O2 P4, 2(Cl O4), 2(C H2 Cl2)'
_chemical_formula_sum            'C92 H76 Cl6 Cu2 N6 O10 P4'
_chemical_formula_weight         1889.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184  H152  Cl12  Cu4  N12  O20  P8  '
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'
N N 0.0311 0.0180 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.39000(10)
_cell_length_b                   17.6750(2)
_cell_length_c                   20.9590(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8590(10)
_cell_angle_gamma                90
_cell_volume                     4204.26(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17030
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      68.2520
_cell_measurement_theta_min      3.8820
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    3.630
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1940
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1115
0 1 0 0.1055
0 2 1 0.0969
-1 0 0 0.1018
1 0 0 0.0769
-2 -1 2 0.1144
2 1 -2 0.0969
-1 1 -2 0.1241
1 -1 2 0.1119
2 0 -1 0.0699
0 -1 -1 0.0825
0 -1 -2 0.0812
0 -1 1 0.1096
0 1 -1 0.1250
1 -2 -2 0.0781
-1 2 2 0.1238
2 -1 1 0.0798
-1 0 1 0.1065
-2 1 -1 0.1051
2 1 0 0.0728
-1 0 -1 0.1034
-1 -1 2 0.1181
1 0 1 0.0835
-2 -1 0 0.1023

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -0.9996 0.0017 -0.0150 -0.0783 0.0352
-0.0002 0.9996 -0.0017 0.0150 0.0783 -0.0352
-0.0005 2.0002 0.9955 0.0537 0.1814 -0.0051
-0.9998 -0.0011 -0.0004 -0.1297 0.0343 0.0208
0.9998 0.0011 0.0004 0.1297 -0.0343 -0.0208
-1.9992 -0.9998 1.9990 -0.2270 0.0399 0.2073
1.9992 0.9998 -1.9990 0.2270 -0.0399 -0.2073
-1.0000 0.9964 -2.0001 -0.1620 0.0631 -0.1448
1.0000 -0.9964 2.0001 0.1620 -0.0631 0.1448
1.9995 0.0013 -0.9982 0.2357 -0.0935 -0.1069
0.0002 -1.0006 -0.9973 -0.0387 -0.1031 -0.0301
0.0002 -1.0016 -1.9963 -0.0624 -0.1278 -0.0953
0.0003 -0.9986 1.0007 0.0086 -0.0535 0.1004
-0.0003 0.9986 -1.0007 -0.0086 0.0535 -0.1004
1.0002 -2.0001 -1.9941 0.0523 -0.2405 -0.0810
-1.0002 2.0001 1.9941 -0.0523 0.2405 0.0810
1.9998 -0.9963 1.0015 0.2680 -0.1222 0.0587
-0.9997 -0.0001 0.9986 -0.1060 0.0591 0.0861
-1.9998 0.9963 -1.0015 -0.2680 0.1222 -0.0587
1.9993 1.0019 -0.0009 0.2744 0.0096 -0.0768
-0.9998 -0.0022 -0.9994 -0.1533 0.0096 -0.0444
-0.9995 -0.9987 1.9994 -0.0974 0.0056 0.1864
0.9998 0.0022 0.9994 0.1533 -0.0096 0.0444
-1.9993 -1.0019 0.0009 -0.2744 -0.0096 0.0768

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00 105.00   0.50    1.60    --   94.87 -77.00 -30.00   64
  2  ω     30.00  56.00   0.50    1.60    --   94.87 -50.00 -30.00   52
  3  ω     32.00  57.00   0.50    1.60    --   94.87 -68.00   0.00   50
  4  ω     33.00  66.00   0.50    1.60    --   94.87 -59.00  90.00   66
  5  ω     29.00  56.00   0.50    1.60    --   94.87 -50.00 120.00   54
  6  ω     32.00  57.00   0.50    1.60    --   94.87 -50.00  90.00   50
  7  ω     30.00  57.00   0.50    1.60    --   94.87 -50.00  60.00   54
  8  ω     29.00  54.00   0.50    1.60    --   94.87 -50.00-150.00   50
  9  ω     69.00  94.00   0.50    0.50    --   45.32  36.00 -57.00   50
 10  ω     87.00 144.00   0.50    1.60    --   94.87  36.00 -57.00  114
 11  ω     86.00 155.00   0.50    1.60    --   94.87  33.00-120.00  138
 12  ω     89.00 153.00   0.50    1.60    --   94.87  33.00   0.00  128
 13  ω     87.00 152.00   0.50    1.60    --   94.87  33.00 150.00  130
 14  ω    -12.00  15.00   0.50    0.50    --   45.32 -32.00 150.00   54
 15  ω     -6.00  19.00   0.50    0.50    --   45.32 -36.00 146.00   50
 16  ω     23.00  67.00   0.50    0.50    --   45.32 -65.00  30.00   88
 17  ω     64.00 112.00   0.50    0.50    --   45.32 138.00 150.00   96
 18  ω     68.00 112.00   0.50    0.50    --   45.32 138.00  30.00   88
 19  ω    -12.00  21.00   0.50    0.50    --   45.32 -65.00  30.00   66
 20  ω     -7.00  20.00   0.50    0.50    --   45.32 -32.00  90.00   54
 21  ω     48.00  73.00   0.50    1.60    --   94.87-117.00 120.00   50
 22  ω    -25.00  30.00   0.50    0.50    --  -43.75  11.00  60.00  110
 23  ω    -49.00  12.00   0.50    0.50    --  -43.75  54.00 120.00  122
 24  ω     54.00 123.00   0.50    1.60    --   94.87 -86.00-150.00  138
 25  ω    -40.00  10.00   0.50    0.50    --  -43.75  36.00 -57.00  100
 26  ω    -40.00   4.00   0.50    0.50    --  -43.75  43.00-180.00   88
 27  ω    -57.00 -32.00   0.50    1.60    --  -93.31  50.00 -60.00   50
 28  ω    -83.00 -48.00   0.50    1.60    --  -93.31  68.00 -90.00   70
 29  ω    -73.00 -28.00   0.50    1.60    --  -93.31  68.00 -30.00   90
 30  ω    -55.00 -29.00   0.50    1.60    --  -93.31  50.00  60.00   52
 31  ω    -75.00 -43.00   0.50    1.60    --  -93.31  68.00  90.00   64
 32  ω   -104.00 -41.00   0.50    1.60    --  -93.31  77.00 150.00  126
 33  ω    -83.00 -51.00   0.50    1.60    --  -93.31  68.00 150.00   64
 34  ω   -116.00 -91.00   0.50    1.60    --  -93.31 -36.00 146.00   50
 35  ω    -90.00 -64.00   0.50    0.50    --  -43.75-138.00 -30.00   52
 36  ω   -103.00 -68.00   0.50    0.50    --  -43.75-138.00-150.00   70
 37  ω    -90.00 -63.00   0.50    0.50    --  -43.75 -36.00 146.00   54
 38  ω   -109.00 -29.00   0.50    1.60    --  -93.31 117.00 -60.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1296662000
_diffrn_orient_matrix_UB_12      0.0151088000
_diffrn_orient_matrix_UB_13      0.0236744000
_diffrn_orient_matrix_UB_21      -0.0344520000
_diffrn_orient_matrix_UB_22      0.0783623000
_diffrn_orient_matrix_UB_23      0.0247208000
_diffrn_orient_matrix_UB_31      -0.0208171000
_diffrn_orient_matrix_UB_32      -0.0350695000
_diffrn_orient_matrix_UB_33      0.0653277000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6838
_reflns_number_total             7670
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0493
_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)+(0.0813P)²+4.5560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C019(H019), C22(H22), C23(H23), C24(H24),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C40(H40), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.46787(3) 0.53071(2) 0.65374(2) 0.02593(13) Uani 1 1 d . . . . .
P1 P 0.31247(6) 0.54693(4) 0.71069(3) 0.02494(16) Uani 1 1 d . . . . .
P2 P 0.61347(6) 0.61895(4) 0.65168(3) 0.02601(17) Uani 1 1 d . . . . .
O1 O 0.52037(16) 0.62637(11) 0.77106(9) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.45952(19) 0.50880(13) 0.55854(10) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.4253(2) 0.55823(14) 0.51279(10) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.4495(2) 0.57409(14) 0.34424(10) 0.0283(5) Uani 1 1 d . . . . .
C1 C 0.2138(2) 0.62084(16) 0.67802(13) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.1881(3) 0.61909(17) 0.61167(13) 0.0311(6) Uani 1 1 d . . . . .
H2 H 0.227983 0.584268 0.586562 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1052(3) 0.66762(18) 0.58231(15) 0.0364(7) Uani 1 1 d . . . . .
H3 H 0.086787 0.665317 0.537286 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0494(3) 0.71932(18) 0.61844(16) 0.0390(7) Uani 1 1 d . . . . .
H4 H -0.007886 0.752582 0.598322 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0767(3) 0.72301(18) 0.68450(15) 0.0371(7) Uani 1 1 d . . . . .
H5 H 0.039593 0.759768 0.709061 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1581(3) 0.67301(17) 0.71462(14) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.175322 0.674632 0.759747 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2131(2) 0.46516(16) 0.70730(13) 0.0277(6) Uani 1 1 d . . . . .
C8 C 0.0910(3) 0.47145(18) 0.70076(16) 0.0380(7) Uani 1 1 d . . . . .
H8 H 0.055075 0.519814 0.702626 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0215(3) 0.4072(2) 0.69153(17) 0.0447(8) Uani 1 1 d . . . . .
H9 H -0.061895 0.412167 0.687250 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0712(3) 0.33679(19) 0.68848(14) 0.0391(7) Uani 1 1 d . . . . .
H10 H 0.022846 0.293359 0.680913 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1918(3) 0.32978(19) 0.69652(17) 0.0431(8) Uani 1 1 d . . . . .
H11 H 0.226801 0.281022 0.696029 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3451(2) 0.56608(16) 0.79596(13) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.2710(3) 0.54438(16) 0.84206(13) 0.0295(6) Uani 1 1 d . . . . .
H13 H 0.194876 0.524927 0.829258 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3074(3) 0.55093(17) 0.90658(13) 0.0327(6) Uani 1 1 d . . . . .
H14 H 0.254867 0.537908 0.937675 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4193(3) 0.57618(17) 0.92612(13) 0.0315(6) Uani 1 1 d . . . . .
H15 H 0.443864 0.577841 0.970558 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4976(3) 0.59943(16) 0.88187(13) 0.0289(6) Uani 1 1 d . . . . .
C17 C 0.4553(2) 0.59683(16) 0.81779(13) 0.0265(6) Uani 1 1 d . . . . .
C18 C 0.6227(3) 0.62742(18) 0.90188(13) 0.0340(7) Uani 1 1 d . . . . .
C19 C 0.6790(3) 0.5788(2) 0.95701(15) 0.0467(9) Uani 1 1 d . . . . .
H19A H 0.631787 0.582602 0.993878 0.070 Uiso 1 1 calc R U . . .
H19B H 0.759072 0.596909 0.969174 0.070 Uiso 1 1 calc R U . . .
H19C H 0.681927 0.525947 0.943174 0.070 Uiso 1 1 calc R U . . .
C019 C 0.2626(3) 0.39326(18) 0.70532(16) 0.0381(7) Uani 1 1 d . . . . .
H019 H 0.345810 0.387680 0.710063 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6181(3) 0.7102(2) 0.92366(17) 0.0479(9) Uani 1 1 d . . . . .
H20A H 0.583853 0.741483 0.888193 0.072 Uiso 1 1 calc R U . . .
H20B H 0.698000 0.727921 0.936795 0.072 Uiso 1 1 calc R U . . .
H20C H 0.569348 0.714122 0.959886 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6959(3) 0.62354(16) 0.84406(13) 0.0290(6) Uani 1 1 d . . . . .
C22 C 0.8184(3) 0.62340(17) 0.84974(14) 0.0323(6) Uani 1 1 d . . . . .
H22 H 0.859222 0.623402 0.891194 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8824(3) 0.62324(18) 0.79635(14) 0.0339(6) Uani 1 1 d . . . . .
H23 H 0.966103 0.623448 0.801823 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8261(3) 0.62280(17) 0.73514(14) 0.0312(6) Uani 1 1 d . . . . .
H24 H 0.870568 0.622334 0.698794 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7029(2) 0.62304(16) 0.72746(13) 0.0284(6) Uani 1 1 d . . . . .
C26 C 0.6417(2) 0.62379(16) 0.78248(13) 0.0278(6) Uani 1 1 d . . . . .
C27 C 0.7165(2) 0.59624(17) 0.59245(13) 0.0289(6) Uani 1 1 d . . . . .
C28 C 0.7243(3) 0.64015(19) 0.53747(14) 0.0356(7) Uani 1 1 d . . . . .
H28 H 0.682707 0.686685 0.532768 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7932(3) 0.6156(2) 0.48948(15) 0.0399(7) Uani 1 1 d . . . . .
H29 H 0.798616 0.645655 0.452273 0.048 Uiso 1 1 calc R U . . .
C30 C 0.8533(3) 0.5480(2) 0.49579(15) 0.0371(7) Uani 1 1 d . . . . .
H30 H 0.899066 0.531241 0.462661 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8472(3) 0.50429(19) 0.55063(15) 0.0356(7) Uani 1 1 d . . . . .
H31 H 0.889129 0.457889 0.555166 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7795(2) 0.52872(17) 0.59863(14) 0.0314(6) Uani 1 1 d . . . . .
H32 H 0.776112 0.499019 0.636207 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5695(3) 0.71663(17) 0.63560(13) 0.0296(6) Uani 1 1 d . . . . .
C34 C 0.6472(3) 0.77616(18) 0.64952(15) 0.0384(7) Uani 1 1 d . . . . .
H34 H 0.725291 0.766315 0.667239 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6105(3) 0.85007(19) 0.63746(16) 0.0437(8) Uani 1 1 d . . . . .
H35 H 0.663532 0.890751 0.647143 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4974(3) 0.86485(19) 0.61149(14) 0.0394(7) Uani 1 1 d . . . . .
H36 H 0.472795 0.915599 0.603624 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4199(3) 0.80598(19) 0.59692(15) 0.0393(7) Uani 1 1 d . . . . .
H37 H 0.342281 0.816153 0.578697 0.047 Uiso 1 1 calc R U . . .
C38 C 0.4559(3) 0.73176(18) 0.60902(14) 0.0332(6) Uani 1 1 d . . . . .
H38 H 0.402659 0.691244 0.599087 0.040 Uiso 1 1 calc R U . . .
C39 C 0.4259(2) 0.59961(16) 0.40293(13) 0.0276(6) Uani 1 1 d . . . . .
C40 C 0.3668(3) 0.66581(18) 0.41230(14) 0.0338(6) Uani 1 1 d . . . . .
H40 H 0.350242 0.681056 0.454069 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4667(2) 0.54771(16) 0.45592(13) 0.0263(6) Uani 1 1 d . . . . .
C42 C 0.3317(3) 0.7100(2) 0.35923(15) 0.0411(7) Uani 1 1 d . . . . .
H42 H 0.292345 0.756777 0.364242 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3549(3) 0.68493(19) 0.29882(15) 0.0402(7) Uani 1 1 d . . . . .
H43 H 0.331522 0.714104 0.261838 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4127(3) 0.61657(18) 0.29343(14) 0.0348(7) Uani 1 1 d . . . . .
H44 H 0.426843 0.599011 0.251938 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.08393(7) 0.81385(5) 0.44498(4) 0.0445(2) Uani 1 1 d . . . . .
O2 O 0.1905(2) 0.79762(15) 0.48445(11) 0.0461(6) Uani 1 1 d . . . . .
O3 O -0.0108(2) 0.76848(18) 0.46097(13) 0.0615(8) Uani 1 1 d . . . . .
O4 O 0.0504(2) 0.89280(16) 0.45638(14) 0.0577(7) Uani 1 1 d . . . . .
O5 O 0.1029(2) 0.80827(14) 0.37908(10) 0.0413(5) Uani 1 1 d . . . . .
Cl2 Cl 0.18358(10) 0.92198(6) 0.66981(6) 0.0649(3) Uani 1 1 d . . . . .
Cl3 Cl -0.06403(10) 0.90690(6) 0.62122(6) 0.0701(3) Uani 1 1 d . . . . .
C45 C 0.0785(4) 0.9336(3) 0.6043(2) 0.0725(13) Uani 1 1 d . . . . .
H45A H 0.077400 0.987287 0.590860 0.087 Uiso 1 1 calc R U . . .
H45B H 0.102181 0.902877 0.567974 0.087 Uiso 1 1 calc R U . . .


_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 P1 2.2356(8) . ?
Cu1 P2 2.2796(8) . ?
Cu1 N1 2.027(2) . ?
Cu1 N3 2.077(2) 3_666 ?
P1 C1 1.819(3) . ?
P1 C7 1.833(3) . ?
P1 C12 1.826(3) . ?
P2 C25 1.814(3) . ?
P2 C27 1.824(3) . ?
P2 C33 1.821(3) . ?
O1 C17 1.380(3) . ?
O1 C26 1.383(3) . ?
N1 N2 1.331(3) . ?
N1 C41 1.356(4) 3_666 ?
N2 C41 1.331(4) . ?
N3 C39 1.358(4) . ?
N3 C44 1.341(4) . ?
C1 C2 1.397(4) . ?
C1 C6 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C019 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C019 1.385(5) . ?
C12 C13 1.389(4) . ?
C12 C17 1.408(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(4) . ?
C16 C17 1.389(4) . ?
C16 C18 1.533(4) . ?
C18 C19 1.536(4) . ?
C18 C20 1.535(5) . ?
C18 C21 1.530(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C019 H019 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(4) . ?
C21 C26 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(4) . ?
C25 C26 1.397(4) . ?
C27 C28 1.399(4) . ?
C27 C32 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 C38 1.391(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(4) . ?
C39 C41 1.484(4) . ?
C40 H40 0.9500 . ?
C40 C42 1.390(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C44 H44 0.9500 . ?
Cl1 O2 1.439(2) . ?
Cl1 O3 1.408(3) . ?
Cl1 O4 1.472(3) . ?
Cl1 O5 1.419(2) . ?
Cl2 C45 1.756(5) . ?
Cl3 C45 1.756(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
P1 Cu1 P2 122.18(3) . . ?
N1 Cu1 P1 125.23(7) . . ?
N1 Cu1 P2 94.91(7) . . ?
N1 Cu1 N3 80.39(9) . 3_666 ?
N3 Cu1 P1 118.78(7) 3_666 . ?
N3 Cu1 P2 106.35(7) 3_666 . ?
C1 P1 Cu1 112.53(9) . . ?
C1 P1 C7 101.07(13) . . ?
C1 P1 C12 107.65(13) . . ?
C7 P1 Cu1 113.09(9) . . ?
C12 P1 Cu1 116.22(9) . . ?
C12 P1 C7 104.94(13) . . ?
C25 P2 Cu1 111.48(10) . . ?
C25 P2 C27 104.99(13) . . ?
C25 P2 C33 104.44(13) . . ?
C27 P2 Cu1 111.92(10) . . ?
C33 P2 Cu1 117.60(10) . . ?
C33 P2 C27 105.38(13) . . ?
C17 O1 C26 117.0(2) . . ?
N2 N1 Cu1 124.77(18) . . ?
N2 N1 C41 118.1(2) . 3_666 ?
C41 N1 Cu1 112.48(17) 3_666 . ?
N1 N2 C41 116.7(2) . . ?
C39 N3 Cu1 113.70(18) . 3_666 ?
C44 N3 Cu1 128.8(2) . 3_666 ?
C44 N3 C39 117.4(3) . . ?
C2 C1 P1 115.4(2) . . ?
C6 C1 P1 124.5(2) . . ?
C6 C1 C2 119.9(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 P1 123.3(2) . . ?
C8 C7 C019 118.3(3) . . ?
C019 C7 P1 118.1(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C019 120.5(3) . . ?
C019 C11 H11 119.8 . . ?
C13 C12 P1 123.0(2) . . ?
C13 C12 C17 117.2(2) . . ?
C17 C12 P1 119.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C18 122.8(2) . . ?
C17 C16 C15 116.2(3) . . ?
C17 C16 C18 120.9(3) . . ?
O1 C17 C12 115.7(2) . . ?
O1 C17 C16 120.7(2) . . ?
C16 C17 C12 123.6(3) . . ?
C16 C18 C19 110.1(3) . . ?
C16 C18 C20 109.5(3) . . ?
C20 C18 C19 109.4(3) . . ?
C21 C18 C16 109.0(2) . . ?
C21 C18 C19 110.5(3) . . ?
C21 C18 C20 108.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C019 H019 119.6 . . ?
C11 C019 C7 120.8(3) . . ?
C11 C019 H019 119.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 122.9(2) . . ?
C26 C21 C18 120.6(3) . . ?
C26 C21 C22 116.5(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 P2 125.7(2) . . ?
C26 C25 P2 116.1(2) . . ?
C26 C25 C24 118.1(3) . . ?
O1 C26 C25 114.7(2) . . ?
C21 C26 O1 121.5(3) . . ?
C21 C26 C25 123.8(3) . . ?
C28 C27 P2 121.9(2) . . ?
C32 C27 P2 118.8(2) . . ?
C32 C27 C28 118.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P2 121.3(2) . . ?
C34 C33 C38 119.5(3) . . ?
C38 C33 P2 119.2(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 120.3(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N3 C39 C40 123.4(3) . . ?
N3 C39 C41 113.5(2) . . ?
C40 C39 C41 123.1(3) . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C42 118.4(3) . . ?
C42 C40 H40 120.8 . . ?
N1 C41 C39 116.7(2) 3_666 . ?
N2 C41 N1 125.2(2) . 3_666 ?
N2 C41 C39 118.1(2) . . ?
C40 C42 H42 120.5 . . ?
C43 C42 C40 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
N3 C44 C43 122.9(3) . . ?
N3 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
O2 Cl1 O4 108.26(16) . . ?
O3 Cl1 O2 112.10(15) . . ?
O3 Cl1 O4 106.68(19) . . ?
O3 Cl1 O5 112.04(16) . . ?
O5 Cl1 O2 110.78(14) . . ?
O5 Cl1 O4 106.68(16) . . ?
Cl2 C45 H45A 109.0 . . ?
Cl2 C45 H45B 109.0 . . ?
Cl3 C45 Cl2 113.0(3) . . ?
Cl3 C45 H45A 109.0 . . ?
Cl3 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?

_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 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2392959'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H78 Cu2 N8 O2 P4, 2(Cl O4), 2.5[CH2Cl2]'
_chemical_formula_sum            'C92.50 H83 Cl7 Cu2 N8 O10 P4'
_chemical_formula_weight         1965.77
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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                   16.4571(3)
_cell_length_b                   24.5382(4)
_cell_length_c                   22.7738(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.045(2)
_cell_angle_gamma                90
_cell_volume                     9106.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20928
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      67.5720
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1154
1 -1 0 0.1182
1 0 -2 0.0957
0 1 0 0.0307
0 -1 0 0.0787
0 0 -1 0.0478
0 -2 1 0.0698
0 2 -1 0.0476
0 -1 1 0.0591
0 -1 2 0.0519
-1 -1 0 0.1189
-1 0 2 0.0863
-1 2 2 0.0739
-2 0 -1 0.1101
-2 -1 0 0.1217
-2 1 0 0.1095
0 0 1 0.0516
1 0 2 0.0830

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55577
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.520
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  24.00   0.50    1.80    --  -43.75  27.00 -42.00  110
  2  ω    -97.00 -70.00   0.50    1.80    --  -43.75 -27.00 155.00   54
  3  ω    -20.00  14.00   0.50    1.80    --   45.32 -27.00 155.00   68
  4  ω     49.00 104.00   0.50    1.80    --   45.32  27.00 -42.00  110
  5  ω   -147.00-122.00   0.50    6.50    --  -93.31 -27.00 155.00   50
  6  ω     87.00 150.00   0.50    6.50    --   94.87  27.00 -42.00  126
  7  ω    -59.00 -26.00   0.50    1.80    --  -43.75 -54.00   0.00   66
  8  ω    -97.00 -66.00   0.50    1.80    --  -43.75 138.00  60.00   62
  9  ω    -61.00 -30.00   0.50    1.80    --  -43.75 138.00  60.00   62
 10  ω    -34.00  20.00   0.50    1.80    --  -43.75  32.00-180.00  108
 11  ω   -103.00 -68.00   0.50    1.80    --  -43.75 -54.00   0.00   70
 12  ω    -96.00 -66.00   0.50    1.80    --  -43.75-138.00 -60.00   60
 13  ω   -102.00 -76.00   0.50    1.80    --  -43.75-138.00-180.00   52
 14  ω     34.00  65.00   0.50    1.80    --   45.32  43.00  60.00   62
 15  ω     84.00 112.00   0.50    1.80    --   45.32 138.00-120.00   56
 16  ω     65.00 108.00   0.50    1.80    --   45.32 138.00   0.00   86
 17  ω    -19.00  20.00   0.50    1.80    --   45.32 -11.00  90.00   78
 18  ω     -2.00  45.00   0.50    1.80    --   45.32 -43.00   0.00   94
 19  ω     82.00 108.00   0.50    1.80    --   45.32  43.00  60.00   52
 20  ω   -110.00 -29.00   0.50    6.50    --  -93.31 117.00 -30.00  162
 21  ω    -53.00 -27.00   0.50    6.50    --  -93.31  50.00 -90.00   52
 22  ω    -56.00 -30.00   0.50    6.50    --  -93.31 117.00   0.00   52
 23  ω   -161.00 -86.00   0.50    6.50    --  -93.31 -25.00  90.00  150
 24  ω    -53.00 -27.00   0.50    6.50    --  -93.31  50.00  90.00   52
 25  ω    -55.00 -29.00   0.50    6.50    --  -93.31  50.00-180.00   52
 26  ω   -158.00 -87.00   0.50    6.50    --  -93.31 -50.00-180.00  142
 27  ω   -157.00 -81.00   0.50    6.50    --  -93.31 -42.00  60.00  152
 28  ω    -69.00 -26.00   0.50    6.50    --  -93.31  59.00-120.00   86
 29  ω    -94.00 -27.00   0.50    6.50    --  -93.31  96.00 -30.00  134
 30  ω    -54.00 -29.00   0.50    6.50    --  -93.31  50.00-120.00   50
 31  ω   -103.00 -77.00   0.50    6.50    --  -93.31 -77.00 120.00   52
 32  ω   -152.00-119.00   0.50    6.50    --  -93.31 -77.00 120.00   66
 33  ω    -57.00 -32.00   0.50    6.50    --  -93.31  50.00-150.00   50
 34  ω    -78.00 -52.00   0.50    6.50    --  -93.31  68.00-120.00   52
 35  ω     31.00  56.00   0.50    6.50    --   94.87 -50.00  30.00   50
 36  ω     32.00  57.00   0.50    6.50    --   94.87 -50.00 -60.00   50
 37  ω     43.00  68.00   0.50    6.50    --   94.87 -68.00   0.00   50
 38  ω     27.00 103.00   0.50    6.50    --   94.87 -96.00  60.00  152
 39  ω    105.00 130.00   0.50    6.50    --   94.87  33.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13218
_reflns_number_total             16531
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         16531
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.037
_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)+(0.0698P)²+19.6669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O9 \\sim Cl2-O8A \\sim Cl2-O7 \\sim Cl2-O7A \\sim Cl2-O10 \\sim Cl2-O10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10) = Uanis(O7)
Uanis(O8A) = Uanis(O8) = Uanis(O10A) = Uanis(O7) = Uanis(O7A) = Uanis(O10)
4. Others
 Sof(O7A)=Sof(O10A)=Sof(O8A)=1-FVAR(1)
 Sof(O8)=Sof(O7)=Sof(O10)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C42(H42), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65),
 C66(H66), C67(H67), C74(H74), C75(H75), C76(H76), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C44(H44A,H44B,
 H44C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.40571(3) 0.29628(2) 0.52805(2) 0.03325(14) Uani 1 1 d . . . . .
Cu2 Cu 0.74744(3) 0.19067(2) 0.44748(2) 0.03624(15) Uani 1 1 d . . . . .
P1 P 0.27559(6) 0.27182(4) 0.50942(4) 0.0332(2) Uani 1 1 d . . . . .
P2 P 0.43811(6) 0.38370(4) 0.50800(4) 0.0359(2) Uani 1 1 d . . . . .
P3 P 0.87814(6) 0.21491(4) 0.46592(4) 0.0349(2) Uani 1 1 d . . . . .
P4 P 0.70777(6) 0.10342(4) 0.46421(5) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.27707(15) 0.38822(10) 0.53743(11) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.87171(15) 0.09812(10) 0.43616(11) 0.0373(6) Uani 1 1 d . . . . .
N1 N 0.47850(19) 0.28193(13) 0.60747(14) 0.0367(7) Uani 1 1 d . . . . .
N2 N 0.50004(18) 0.25657(12) 0.49945(14) 0.0344(7) Uani 1 1 d . . . . .
N3 N 0.67646(19) 0.20792(14) 0.36777(14) 0.0382(7) Uani 1 1 d . . . . .
N4 N 0.65194(18) 0.23044(12) 0.47536(13) 0.0335(7) Uani 1 1 d . . . . .
N5 N 0.51064(18) 0.24918(12) 0.44314(14) 0.0338(7) Uani 1 1 d . . . . .
N6 N 0.55343(19) 0.26002(13) 0.59916(14) 0.0359(7) Uani 1 1 d . . . . .
N7 N 0.64109(18) 0.23783(12) 0.53134(13) 0.0336(7) Uani 1 1 d . . . . .
N8 N 0.59914(19) 0.22587(14) 0.37606(14) 0.0382(7) Uani 1 1 d . . . . .
C1 C 0.2521(2) 0.20037(16) 0.52074(18) 0.0394(9) Uani 1 1 d . . . . .
C01Q C 0.5469(3) 0.2261(2) 0.32265(18) 0.0483(11) Uani 1 1 d . . . . .
C2 C 0.2897(4) 0.1762(2) 0.5721(2) 0.0734(18) Uani 1 1 d . . . . .
H2 H 0.3295 0.1959 0.5980 0.088 Uiso 1 1 calc R U . . .
C3 C 0.2701(4) 0.1236(2) 0.5862(3) 0.090(2) Uani 1 1 d . . . . .
H3 H 0.2953 0.1076 0.6222 0.108 Uiso 1 1 calc R U . . .
C4 C 0.2135(3) 0.09413(18) 0.5479(2) 0.0557(12) Uani 1 1 d . . . . .
H4 H 0.1999 0.0579 0.5575 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1774(3) 0.11769(17) 0.4961(2) 0.0482(10) Uani 1 1 d . . . . .
H5 H 0.1392 0.0975 0.4695 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1964(2) 0.17057(16) 0.48257(19) 0.0433(10) Uani 1 1 d . . . . .
H6 H 0.1709 0.1866 0.4467 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2313(2) 0.28633(16) 0.43335(17) 0.0369(8) Uani 1 1 d . . . . .
C8 C 0.2620(2) 0.25815(18) 0.38815(18) 0.0423(9) Uani 1 1 d . . . . .
H8 H 0.3038 0.2316 0.3978 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2323(3) 0.2684(2) 0.32936(19) 0.0505(11) Uani 1 1 d . . . . .
H9 H 0.2527 0.2485 0.2988 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1724(3) 0.3082(2) 0.31513(19) 0.0519(11) Uani 1 1 d . . . . .
H10 H 0.1525 0.3159 0.2748 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1426(3) 0.3359(2) 0.3593(2) 0.0559(12) Uani 1 1 d . . . . .
H11 H 0.1016 0.3629 0.3495 0.067 Uiso 1 1 calc R U . . .
C12 C 0.1711(3) 0.32525(19) 0.41847(19) 0.0474(10) Uani 1 1 d . . . . .
H12 H 0.1493 0.3447 0.4488 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2099(2) 0.30633(16) 0.55581(16) 0.0364(8) Uani 1 1 d . . . . .
C14 C 0.1521(2) 0.27972(17) 0.58469(17) 0.0416(9) Uani 1 1 d . . . . .
H14 H 0.1416 0.2421 0.5776 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1104(3) 0.3072(2) 0.62313(19) 0.0494(11) Uani 1 1 d . . . . .
H15 H 0.0713 0.2883 0.6425 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1238(3) 0.3624(2) 0.63456(18) 0.0484(11) Uani 1 1 d . . . . .
H16 H 0.0942 0.3807 0.6617 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1803(2) 0.39099(17) 0.60645(17) 0.0400(9) Uani 1 1 d . . . . .
C18 C 0.2214(2) 0.36170(16) 0.56718(17) 0.0366(8) Uani 1 1 d . . . . .
C19 C 0.1986(3) 0.45201(18) 0.6129(2) 0.0472(10) Uani 1 1 d . . . . .
C20 C 0.1526(3) 0.48097(19) 0.5580(2) 0.0569(12) Uani 1 1 d . . . . .
H20A H 0.1678 0.4643 0.5220 0.085 Uiso 1 1 calc R U . . .
H20B H 0.1676 0.5197 0.5591 0.085 Uiso 1 1 calc R U . . .
H20C H 0.0933 0.4774 0.5580 0.085 Uiso 1 1 calc R U . . .
C21 C 0.1713(3) 0.4758(2) 0.6692(2) 0.0616(13) Uani 1 1 d . . . . .
H21A H 0.1117 0.4724 0.6671 0.092 Uiso 1 1 calc R U . . .
H21B H 0.1868 0.5144 0.6728 0.092 Uiso 1 1 calc R U . . .
H21C H 0.1982 0.4559 0.7039 0.092 Uiso 1 1 calc R U . . .
C22 C 0.2899(2) 0.45873(16) 0.61156(18) 0.0393(9) Uani 1 1 d . . . . .
C23 C 0.3249(2) 0.42689(15) 0.57129(16) 0.0364(8) Uani 1 1 d . . . . .
C24 C 0.3415(3) 0.49581(16) 0.64499(19) 0.0442(10) Uani 1 1 d . . . . .
H24 H 0.3205 0.5179 0.6737 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4226(3) 0.50072(16) 0.63677(18) 0.0441(10) Uani 1 1 d . . . . .
H25 H 0.4568 0.5260 0.6601 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4550(3) 0.46940(16) 0.59509(19) 0.0436(10) Uani 1 1 d . . . . .
H26 H 0.5106 0.4740 0.5894 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4060(2) 0.43112(15) 0.56145(17) 0.0374(9) Uani 1 1 d . . . . .
C28 C 0.3946(2) 0.41027(15) 0.43614(17) 0.0371(8) Uani 1 1 d . . . . .
C29 C 0.3635(2) 0.46314(16) 0.42805(19) 0.0425(9) Uani 1 1 d . . . . .
H29 H 0.3646 0.4871 0.4609 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3312(3) 0.48031(18) 0.3717(2) 0.0503(11) Uani 1 1 d . . . . .
H30 H 0.3101 0.5163 0.3662 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3290(3) 0.44619(19) 0.3234(2) 0.0560(12) Uani 1 1 d . . . . .
H31 H 0.3079 0.4589 0.2848 0.067 Uiso 1 1 calc R U . . .
C32 C 0.3575(4) 0.3938(2) 0.3315(2) 0.0623(13) Uani 1 1 d . . . . .
H32 H 0.3553 0.3699 0.2985 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3895(3) 0.37567(19) 0.3875(2) 0.0544(12) Uani 1 1 d . . . . .
H33 H 0.4081 0.3391 0.3928 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5497(2) 0.38929(15) 0.51256(19) 0.0395(9) Uani 1 1 d . . . . .
C35 C 0.5984(2) 0.38248(16) 0.5682(2) 0.0428(9) Uani 1 1 d . . . . .
H35 H 0.5735 0.3813 0.6034 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6825(3) 0.37751(17) 0.5713(2) 0.0481(10) Uani 1 1 d . . . . .
H36 H 0.7152 0.3734 0.6088 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7199(3) 0.37841(19) 0.5207(2) 0.0560(12) Uani 1 1 d . . . . .
H37 H 0.7778 0.3750 0.5234 0.067 Uiso 1 1 calc R U . . .
C38 C 0.6721(3) 0.38437(19) 0.4657(2) 0.0550(11) Uani 1 1 d . . . . .
H38 H 0.6973 0.3846 0.4307 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5879(3) 0.38997(17) 0.4620(2) 0.0468(10) Uani 1 1 d . . . . .
H39 H 0.5558 0.3943 0.4242 0.056 Uiso 1 1 calc R U . . .
C40 C 0.4171(3) 0.3226(2) 0.6885(2) 0.0599(13) Uani 1 1 d . . . . .
H40A H 0.4247 0.3622 0.6882 0.090 Uiso 1 1 calc R U . . .
H40B H 0.4163 0.3103 0.7293 0.090 Uiso 1 1 calc R U . . .
H40C H 0.3651 0.3131 0.6643 0.090 Uiso 1 1 calc R U . . .
C41 C 0.4859(3) 0.29576(18) 0.66390(18) 0.0448(10) Uani 1 1 d . . . . .
C42 C 0.5650(3) 0.2820(2) 0.69250(19) 0.0537(12) Uani 1 1 d . . . . .
H42 H 0.5851 0.2874 0.7333 0.064 Uiso 1 1 calc R U . . .
C43 C 0.6071(2) 0.25983(19) 0.65154(17) 0.0439(10) Uani 1 1 d . . . . .
C44 C 0.6922(3) 0.2381(2) 0.65739(19) 0.0574(13) Uani 1 1 d . . . . .
H44A H 0.6908 0.1999 0.6448 0.086 Uiso 1 1 calc R U . . .
H44B H 0.7176 0.2408 0.6988 0.086 Uiso 1 1 calc R U . . .
H44C H 0.7242 0.2594 0.6324 0.086 Uiso 1 1 calc R U . . .
C45 C 0.5667(2) 0.25010(14) 0.54134(16) 0.0323(8) Uani 1 1 d . . . . .
C46 C 0.5856(2) 0.23591(14) 0.43316(16) 0.0321(8) Uani 1 1 d . . . . .
C48 C 0.4591(3) 0.2431(3) 0.3156(2) 0.0654(15) Uani 1 1 d . . . . .
H48A H 0.4307 0.2230 0.3439 0.098 Uiso 1 1 calc R U . . .
H48B H 0.4332 0.2351 0.2751 0.098 Uiso 1 1 calc R U . . .
H48C H 0.4558 0.2823 0.3232 0.098 Uiso 1 1 calc R U . . .
C49 C 0.5929(3) 0.2090(2) 0.2819(2) 0.0603(14) Uani 1 1 d . . . . .
H49 H 0.5749 0.2050 0.2407 0.072 Uiso 1 1 calc R U . . .
C50 C 0.6727(3) 0.1979(2) 0.31109(19) 0.0490(11) Uani 1 1 d . . . . .
C51 C 0.7463(3) 0.1797(3) 0.2858(2) 0.0670(15) Uani 1 1 d . . . . .
H51A H 0.7942 0.1807 0.3166 0.100 Uiso 1 1 calc R U . . .
H51B H 0.7555 0.2039 0.2531 0.100 Uiso 1 1 calc R U . . .
H51C H 0.7378 0.1423 0.2709 0.100 Uiso 1 1 calc R U . . .
C52 C 0.9212(2) 0.20351(16) 0.54282(18) 0.0387(9) Uani 1 1 d . . . . .
C53 C 0.8832(2) 0.23054(19) 0.58554(19) 0.0480(10) Uani 1 1 d . . . . .
H53 H 0.8386 0.2545 0.5736 0.058 Uiso 1 1 calc R U . . .
C54 C 0.9106(3) 0.2225(2) 0.64559(19) 0.0522(11) Uani 1 1 d . . . . .
H54 H 0.8840 0.2404 0.6746 0.063 Uiso 1 1 calc R U . . .
C55 C 0.9766(3) 0.1883(2) 0.6630(2) 0.0511(11) Uani 1 1 d . . . . .
H55 H 0.9955 0.1830 0.7039 0.061 Uiso 1 1 calc R U . . .
C56 C 1.0145(3) 0.16215(18) 0.62090(19) 0.0470(10) Uani 1 1 d . . . . .
H56 H 1.0598 0.1389 0.6331 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9876(2) 0.16912(16) 0.56084(19) 0.0416(9) Uani 1 1 d . . . . .
H57 H 1.0142 0.1506 0.5322 0.050 Uiso 1 1 calc R U . . .
C58 C 0.9021(2) 0.28644(16) 0.45406(18) 0.0391(9) Uani 1 1 d . . . . .
C59 C 0.8570(3) 0.31388(17) 0.4076(2) 0.0511(11) Uani 1 1 d . . . . .
H59 H 0.8117 0.2965 0.3846 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8779(3) 0.36658(19) 0.3945(3) 0.0628(14) Uani 1 1 d . . . . .
H60 H 0.8473 0.3852 0.3621 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9429(3) 0.39229(18) 0.4283(2) 0.0579(13) Uani 1 1 d . . . . .
H61 H 0.9581 0.4282 0.4185 0.069 Uiso 1 1 calc R U . . .
C62 C 0.9858(3) 0.36580(17) 0.4763(2) 0.0528(12) Uani 1 1 d . . . . .
H62 H 1.0287 0.3842 0.5008 0.063 Uiso 1 1 calc R U . . .
C63 C 0.9668(2) 0.31297(17) 0.4888(2) 0.0439(10) Uani 1 1 d . . . . .
H63 H 0.9977 0.2945 0.5212 0.053 Uiso 1 1 calc R U . . .
C64 C 0.9450(2) 0.17905(15) 0.42061(17) 0.0366(9) Uani 1 1 d . . . . .
C65 C 1.0047(2) 0.20563(17) 0.39393(17) 0.0393(9) Uani 1 1 d . . . . .
H65 H 1.0161 0.2431 0.4020 0.047 Uiso 1 1 calc R U . . .
C66 C 1.0478(2) 0.17729(18) 0.35549(18) 0.0430(9) Uani 1 1 d . . . . .
H66 H 1.0893 0.1955 0.3379 0.052 Uiso 1 1 calc R U . . .
C67 C 1.0313(2) 0.12263(17) 0.34215(18) 0.0423(9) Uani 1 1 d . . . . .
H67 H 1.0608 0.1042 0.3151 0.051 Uiso 1 1 calc R U . . .
C68 C 0.9719(2) 0.09505(16) 0.36836(17) 0.0400(9) Uani 1 1 d . . . . .
C69 C 0.9309(2) 0.12402(16) 0.40817(17) 0.0383(9) Uani 1 1 d . . . . .
C70 C 0.9498(3) 0.03508(17) 0.35841(19) 0.0461(10) Uani 1 1 d . . . . .
C71 C 0.9763(3) 0.0137(2) 0.3010(2) 0.0575(12) Uani 1 1 d . . . . .
H71A H 0.9518 0.0363 0.2676 0.086 Uiso 1 1 calc R U . . .
H71B H 0.9579 -0.0241 0.2945 0.086 Uiso 1 1 calc R U . . .
H71C H 1.0363 0.0152 0.3039 0.086 Uiso 1 1 calc R U . . .
C72 C 0.9937(3) 0.00152(18) 0.4114(2) 0.0535(11) Uani 1 1 d . . . . .
H72A H 1.0533 0.0059 0.4135 0.080 Uiso 1 1 calc R U . . .
H72B H 0.9794 -0.0371 0.4058 0.080 Uiso 1 1 calc R U . . .
H72C H 0.9763 0.0146 0.4483 0.080 Uiso 1 1 calc R U . . .
C73 C 0.8576(3) 0.03020(16) 0.35911(18) 0.0426(9) Uani 1 1 d . . . . .
C74 C 0.8042(3) -0.00383(17) 0.32274(19) 0.0508(11) Uani 1 1 d . . . . .
H74 H 0.8246 -0.0248 0.2929 0.061 Uiso 1 1 calc R U . . .
C75 C 0.7227(3) -0.00750(18) 0.3295(2) 0.0515(11) Uani 1 1 d . . . . .
H75 H 0.6878 -0.0309 0.3042 0.062 Uiso 1 1 calc R U . . .
C76 C 0.6905(3) 0.02196(16) 0.3722(2) 0.0495(11) Uani 1 1 d . . . . .
H76 H 0.6343 0.0179 0.3769 0.059 Uiso 1 1 calc R U . . .
C77 C 0.7407(2) 0.05804(16) 0.40881(19) 0.0432(10) Uani 1 1 d . . . . .
C78 C 0.8232(3) 0.06113(16) 0.40002(18) 0.0425(10) Uani 1 1 d . . . . .
C79 C 0.7409(3) 0.06947(18) 0.5342(2) 0.0481(10) Uani 1 1 d . . . . .
C80 C 0.7833(3) 0.0982(2) 0.5813(2) 0.0593(12) Uani 1 1 d . . . . .
H80 H 0.7959 0.1356 0.5762 0.071 Uiso 1 1 calc R U . . .
C81 C 0.8076(4) 0.0736(2) 0.6354(2) 0.0676(14) Uani 1 1 d . . . . .
H81 H 0.8362 0.0941 0.6672 0.081 Uiso 1 1 calc R U . . .
C82 C 0.7903(3) 0.0193(2) 0.6431(2) 0.0631(13) Uani 1 1 d . . . . .
H82 H 0.8073 0.0021 0.6801 0.076 Uiso 1 1 calc R U . . .
C83 C 0.7478(3) -0.0100(2) 0.5964(2) 0.0618(13) Uani 1 1 d . . . . .
H83 H 0.7350 -0.0472 0.6017 0.074 Uiso 1 1 calc R U . . .
C84 C 0.7239(3) 0.01465(18) 0.5425(2) 0.0553(12) Uani 1 1 d . . . . .
H84 H 0.6957 -0.0059 0.5106 0.066 Uiso 1 1 calc R U . . .
C85 C 0.5956(3) 0.10054(18) 0.4567(3) 0.0598(14) Uani 1 1 d . . . . .
C86 C 0.5579(3) 0.1013(2) 0.5081(3) 0.0760(17) Uani 1 1 d . . . . .
H86 H 0.5900 0.0971 0.5458 0.091 Uiso 1 1 calc R U . . .
C87 C 0.4729(4) 0.1083(3) 0.5040(5) 0.110(3) Uani 1 1 d . . . . .
H87 H 0.4477 0.1099 0.5391 0.132 Uiso 1 1 calc R U . . .
C88 C 0.4255(4) 0.1128(3) 0.4492(5) 0.107(3) Uani 1 1 d . . . . .
H88 H 0.3677 0.1168 0.4465 0.128 Uiso 1 1 calc R U . . .
C89 C 0.4615(4) 0.1114(2) 0.3990(4) 0.091(2) Uani 1 1 d . . . . .
H89 H 0.4284 0.1142 0.3614 0.109 Uiso 1 1 calc R U . . .
C90 C 0.5474(3) 0.10581(19) 0.4018(3) 0.0703(16) Uani 1 1 d . . . . .
H90 H 0.5720 0.1057 0.3665 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67622(8) 0.35874(5) 0.27180(6) 0.0684(4) Uani 1 1 d . . . . .
O3 O 0.6760(3) 0.33409(16) 0.32846(16) 0.0817(12) Uani 1 1 d . . . . .
O4 O 0.6009(2) 0.38759(15) 0.25441(19) 0.0843(13) Uani 1 1 d . . . . .
O5 O 0.7433(3) 0.39747(14) 0.27505(19) 0.0835(13) Uani 1 1 d . . . . .
O6 O 0.6858(3) 0.31827(16) 0.22818(18) 0.0862(13) Uani 1 1 d . . . . .
Cl2 Cl 0.74913(10) 0.38399(6) 0.76257(6) 0.0764(4) Uani 1 1 d D . . . .
O9 O 0.7721(4) 0.3417(2) 0.7269(2) 0.1168(18) Uani 1 1 d D . . . .
O8 O 0.7223(19) 0.3692(15) 0.8144(13) 0.1135(16) Uani 0.288(6) 1 d . . P A 1
O7 O 0.8320(9) 0.4063(8) 0.7799(8) 0.1135(16) Uani 0.288(6) 1 d D . P A 1
O10 O 0.7426(14) 0.4291(6) 0.7264(8) 0.1135(16) Uani 0.288(6) 1 d D . P A 1
O7A O 0.7878(6) 0.4371(3) 0.7646(4) 0.1135(16) Uani 0.712(6) 1 d D . P A 2
O10A O 0.7476(7) 0.3690(6) 0.8226(5) 0.1135(16) Uani 0.712(6) 1 d D . P A 2
O8A O 0.6651(5) 0.4061(3) 0.7395(3) 0.1135(16) Uani 0.712(6) 1 d D . P A 2


_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 P1 2.2072(10) . ?
Cu1 P2 2.2720(11) . ?
Cu1 N1 2.055(3) . ?
Cu1 N2 2.017(3) . ?
Cu2 P3 2.2145(10) . ?
Cu2 P4 2.2857(12) . ?
Cu2 N3 2.060(3) . ?
Cu2 N4 2.026(3) . ?
P1 C1 1.821(4) . ?
P1 C7 1.818(4) . ?
P1 C13 1.823(4) . ?
P2 C27 1.815(4) . ?
P2 C28 1.813(4) . ?
P2 C34 1.830(4) . ?
P3 C52 1.817(4) . ?
P3 C58 1.827(4) . ?
P3 C64 1.835(4) . ?
P4 C77 1.821(5) . ?
P4 C79 1.814(5) . ?
P4 C85 1.831(5) . ?
O1 C18 1.377(5) . ?
O1 C23 1.394(4) . ?
O2 C69 1.390(5) . ?
O2 C78 1.398(4) . ?
N1 N6 1.382(4) . ?
N1 C41 1.318(5) . ?
N2 N5 1.331(4) . ?
N2 C45 1.359(4) . ?
N3 N8 1.384(4) . ?
N3 C50 1.307(5) . ?
N4 N7 1.325(4) . ?
N4 C46 1.356(4) . ?
N5 C46 1.326(5) . ?
N6 C43 1.382(5) . ?
N6 C45 1.386(5) . ?
N7 C45 1.311(5) . ?
N8 C01Q 1.388(5) . ?
N8 C46 1.372(5) . ?
C1 C2 1.379(6) . ?
C1 C6 1.381(5) . ?
C01Q C48 1.489(6) . ?
C01Q C49 1.344(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(6) . ?
C7 C12 1.384(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 C18 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 C18 1.394(6) . ?
C17 C19 1.530(6) . ?
C19 C20 1.541(6) . ?
C19 C21 1.533(6) . ?
C19 C22 1.516(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(6) . ?
C22 C24 1.396(5) . ?
C23 C27 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C28 C29 1.397(5) . ?
C28 C33 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.412(6) . ?
C34 C39 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(6) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.485(6) . ?
C41 C42 1.414(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(6) . ?
C43 C44 1.485(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.413(6) . ?
C50 C51 1.481(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.395(6) . ?
C52 C57 1.396(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(6) . ?
C58 C63 1.396(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(6) . ?
C64 C69 1.393(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(6) . ?
C68 C69 1.398(6) . ?
C68 C70 1.525(6) . ?
C70 C71 1.529(6) . ?
C70 C72 1.553(6) . ?
C70 C73 1.524(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.397(6) . ?
C73 C78 1.382(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.376(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.403(6) . ?
C77 C78 1.402(6) . ?
C79 C80 1.387(6) . ?
C79 C84 1.392(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.379(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.380(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.400(8) . ?
C85 C90 1.389(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.399(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.382(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.359(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.412(8) . ?
C90 H90 0.9500 . ?
Cl1 O3 1.426(4) . ?
Cl1 O4 1.435(4) . ?
Cl1 O5 1.450(4) . ?
Cl1 O6 1.429(4) . ?
Cl2 O9 1.402(5) . ?
Cl2 O8 1.37(3) . ?
Cl2 O7 1.472(13) . ?
Cl2 O10 1.374(12) . ?
Cl2 O7A 1.448(7) . ?
Cl2 O10A 1.419(11) . ?
Cl2 O8A 1.510(7) . ?

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
P1 Cu1 P2 117.83(4) . . ?
N1 Cu1 P1 123.56(10) . . ?
N1 Cu1 P2 102.38(10) . . ?
N2 Cu1 P1 125.20(9) . . ?
N2 Cu1 P2 100.28(9) . . ?
N2 Cu1 N1 79.70(12) . . ?
P3 Cu2 P4 120.83(4) . . ?
N3 Cu2 P3 121.85(10) . . ?
N3 Cu2 P4 101.50(10) . . ?
N4 Cu2 P3 125.92(9) . . ?
N4 Cu2 P4 98.44(9) . . ?
N4 Cu2 N3 78.94(12) . . ?
C1 P1 Cu1 117.01(13) . . ?
C1 P1 C13 102.13(19) . . ?
C7 P1 Cu1 112.23(13) . . ?
C7 P1 C1 104.99(18) . . ?
C7 P1 C13 105.68(17) . . ?
C13 P1 Cu1 113.62(12) . . ?
C27 P2 Cu1 111.84(13) . . ?
C27 P2 C34 107.33(18) . . ?
C28 P2 Cu1 116.53(13) . . ?
C28 P2 C27 105.05(18) . . ?
C28 P2 C34 106.88(19) . . ?
C34 P2 Cu1 108.74(13) . . ?
C52 P3 Cu2 112.26(13) . . ?
C52 P3 C58 103.15(18) . . ?
C52 P3 C64 106.55(17) . . ?
C58 P3 Cu2 116.98(12) . . ?
C58 P3 C64 102.66(19) . . ?
C64 P3 Cu2 114.03(12) . . ?
C77 P4 Cu2 109.73(14) . . ?
C77 P4 C85 107.8(2) . . ?
C79 P4 Cu2 121.27(15) . . ?
C79 P4 C77 104.24(19) . . ?
C79 P4 C85 103.9(2) . . ?
C85 P4 Cu2 109.16(15) . . ?
C18 O1 C23 114.4(3) . . ?
C69 O2 C78 113.9(3) . . ?
N6 N1 Cu1 111.6(2) . . ?
C41 N1 Cu1 140.9(3) . . ?
C41 N1 N6 105.8(3) . . ?
N5 N2 Cu1 126.0(2) . . ?
N5 N2 C45 117.3(3) . . ?
C45 N2 Cu1 114.3(3) . . ?
N8 N3 Cu2 111.3(2) . . ?
C50 N3 Cu2 140.7(3) . . ?
C50 N3 N8 106.1(3) . . ?
N7 N4 Cu2 125.6(2) . . ?
N7 N4 C46 117.7(3) . . ?
C46 N4 Cu2 114.1(2) . . ?
C46 N5 N2 116.7(3) . . ?
N1 N6 C45 117.4(3) . . ?
C43 N6 N1 111.0(3) . . ?
C43 N6 C45 130.8(3) . . ?
C45 N7 N4 117.0(3) . . ?
N3 N8 C01Q 110.5(3) . . ?
C46 N8 N3 117.4(3) . . ?
C46 N8 C01Q 131.8(3) . . ?
C2 C1 P1 117.0(3) . . ?
C2 C1 C6 119.1(4) . . ?
C6 C1 P1 123.8(3) . . ?
N8 C01Q C48 124.6(4) . . ?
C49 C01Q N8 105.2(4) . . ?
C49 C01Q C48 130.2(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 118.0(3) . . ?
C12 C7 P1 123.1(3) . . ?
C12 C7 C8 118.9(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 123.8(3) . . ?
C18 C13 P1 119.0(3) . . ?
C18 C13 C14 117.0(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 116.8(4) . . ?
C16 C17 C19 125.8(4) . . ?
C18 C17 C19 117.4(4) . . ?
O1 C18 C13 116.9(4) . . ?
O1 C18 C17 119.2(3) . . ?
C13 C18 C17 123.9(4) . . ?
C17 C19 C20 107.8(3) . . ?
C17 C19 C21 112.1(4) . . ?
C21 C19 C20 109.6(4) . . ?
C22 C19 C17 106.7(3) . . ?
C22 C19 C20 108.0(4) . . ?
C22 C19 C21 112.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 117.1(3) . . ?
C23 C22 C24 116.7(4) . . ?
C24 C22 C19 126.1(4) . . ?
C22 C23 O1 119.5(3) . . ?
C27 C23 O1 116.3(3) . . ?
C27 C23 C22 124.2(3) . . ?
C22 C24 H24 119.7 . . ?
C25 C24 C22 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C23 C27 P2 115.9(3) . . ?
C23 C27 C26 117.1(4) . . ?
C26 C27 P2 126.9(3) . . ?
C29 C28 P2 122.9(3) . . ?
C33 C28 P2 118.2(3) . . ?
C33 C28 C29 118.8(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P2 118.8(3) . . ?
C39 C34 P2 121.4(3) . . ?
C39 C34 C35 118.7(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.6 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
N1 C41 C40 120.8(4) . . ?
N1 C41 C42 109.9(4) . . ?
C42 C41 C40 129.3(4) . . ?
C41 C42 H42 126.1 . . ?
C43 C42 C41 107.9(4) . . ?
C43 C42 H42 126.1 . . ?
N6 C43 C44 124.0(4) . . ?
C42 C43 N6 105.5(3) . . ?
C42 C43 C44 130.5(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 N6 115.3(3) . . ?
N7 C45 N2 125.9(3) . . ?
N7 C45 N6 118.7(3) . . ?
N4 C46 N8 115.6(3) . . ?
N5 C46 N4 125.4(3) . . ?
N5 C46 N8 119.0(3) . . ?
C01Q C48 H48A 109.5 . . ?
C01Q C48 H48B 109.5 . . ?
C01Q C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C01Q C49 H49 125.9 . . ?
C01Q C49 C50 108.2(4) . . ?
C50 C49 H49 125.9 . . ?
N3 C50 C49 109.9(4) . . ?
N3 C50 C51 120.9(4) . . ?
C49 C50 C51 129.2(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 P3 116.6(3) . . ?
C53 C52 C57 119.4(4) . . ?
C57 C52 P3 124.0(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.9(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.1(4) . . ?
C57 C56 H56 119.4 . . ?
C52 C57 H57 120.3 . . ?
C56 C57 C52 119.5(4) . . ?
C56 C57 H57 120.3 . . ?
C59 C58 P3 118.6(3) . . ?
C59 C58 C63 119.5(4) . . ?
C63 C58 P3 121.8(3) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C65 C64 P3 122.5(3) . . ?
C65 C64 C69 118.3(4) . . ?
C69 C64 P3 118.9(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(4) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.2(4) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(4) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 117.6(4) . . ?
C67 C68 C70 125.0(4) . . ?
C69 C68 C70 117.4(4) . . ?
O2 C69 C64 117.2(4) . . ?
O2 C69 C68 119.8(3) . . ?
C64 C69 C68 122.9(4) . . ?
C68 C70 C71 111.6(4) . . ?
C68 C70 C72 108.7(3) . . ?
C71 C70 C72 109.0(4) . . ?
C73 C70 C68 106.9(3) . . ?
C73 C70 C71 112.7(4) . . ?
C73 C70 C72 107.8(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C70 125.8(4) . . ?
C78 C73 C70 117.7(4) . . ?
C78 C73 C74 116.4(4) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(4) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 119.2 . . ?
C74 C75 C76 121.6(4) . . ?
C76 C75 H75 119.2 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.8(4) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 P4 126.1(4) . . ?
C78 C77 P4 117.0(3) . . ?
C78 C77 C76 116.8(4) . . ?
O2 C78 C77 115.8(4) . . ?
C73 C78 O2 120.0(4) . . ?
C73 C78 C77 124.2(4) . . ?
C80 C79 P4 120.2(4) . . ?
C80 C79 C84 118.4(4) . . ?
C84 C79 P4 121.4(4) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.3(5) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.8(5) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.5(5) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.5(5) . . ?
C84 C83 H83 119.8 . . ?
C79 C84 H84 119.8 . . ?
C83 C84 C79 120.5(5) . . ?
C83 C84 H84 119.8 . . ?
C86 C85 P4 118.7(4) . . ?
C90 C85 P4 121.4(5) . . ?
C90 C85 C86 119.2(5) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.1(7) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(8) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0(6) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.1(7) . . ?
C90 C89 H89 119.5 . . ?
C85 C90 C89 119.4(7) . . ?
C85 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
O3 Cl1 O4 110.3(3) . . ?
O3 Cl1 O5 109.3(2) . . ?
O3 Cl1 O6 110.4(2) . . ?
O4 Cl1 O5 108.2(2) . . ?
O6 Cl1 O4 109.0(2) . . ?
O6 Cl1 O5 109.5(3) . . ?
O9 Cl2 O7 96.7(8) . . ?
O9 Cl2 O7A 122.1(4) . . ?
O9 Cl2 O10A 114.1(7) . . ?
O9 Cl2 O8A 111.8(4) . . ?
O8 Cl2 O9 116.7(16) . . ?
O8 Cl2 O7 105.5(14) . . ?
O8 Cl2 O10 136.4(18) . . ?
O10 Cl2 O9 104.7(9) . . ?
O10 Cl2 O7 81.5(12) . . ?
O7A Cl2 O8A 93.7(5) . . ?
O10A Cl2 O7A 105.7(6) . . ?
O10A Cl2 O8A 106.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C1 C2 45.0(5) . . . . ?
Cu1 P1 C1 C6 -138.3(3) . . . . ?
Cu1 P1 C7 C8 65.2(3) . . . . ?
Cu1 P1 C7 C12 -112.4(3) . . . . ?
Cu1 P1 C13 C14 -133.3(3) . . . . ?
Cu1 P1 C13 C18 41.6(3) . . . . ?
Cu1 P2 C27 C23 -51.2(3) . . . . ?
Cu1 P2 C27 C26 126.0(3) . . . . ?
Cu1 P2 C28 C29 139.2(3) . . . . ?
Cu1 P2 C28 C33 -38.4(4) . . . . ?
Cu1 P2 C34 C35 -66.8(3) . . . . ?
Cu1 P2 C34 C39 101.2(3) . . . . ?
Cu1 N1 N6 C43 169.0(3) . . . . ?
Cu1 N1 N6 C45 -1.7(4) . . . . ?
Cu1 N1 C41 C40 15.5(7) . . . . ?
Cu1 N1 C41 C42 -163.5(4) . . . . ?
Cu1 N2 N5 C46 161.8(3) . . . . ?
Cu1 N2 C45 N6 14.2(4) . . . . ?
Cu1 N2 C45 N7 -162.8(3) . . . . ?
Cu2 P3 C52 C53 -59.0(3) . . . . ?
Cu2 P3 C52 C57 119.8(3) . . . . ?
Cu2 P3 C58 C59 -35.8(4) . . . . ?
Cu2 P3 C58 C63 147.3(3) . . . . ?
Cu2 P3 C64 C65 135.9(3) . . . . ?
Cu2 P3 C64 C69 -38.5(3) . . . . ?
Cu2 P4 C77 C76 -126.4(3) . . . . ?
Cu2 P4 C77 C78 50.6(3) . . . . ?
Cu2 P4 C79 C80 7.4(5) . . . . ?
Cu2 P4 C79 C84 -173.3(3) . . . . ?
Cu2 P4 C85 C86 -99.7(4) . . . . ?
Cu2 P4 C85 C90 70.6(4) . . . . ?
Cu2 N3 N8 C01Q -167.2(3) . . . . ?
Cu2 N3 N8 C46 8.1(4) . . . . ?
Cu2 N3 C50 C49 161.8(4) . . . . ?
Cu2 N3 C50 C51 -20.1(8) . . . . ?
Cu2 N4 N7 C45 -161.0(3) . . . . ?
Cu2 N4 C46 N5 164.3(3) . . . . ?
Cu2 N4 C46 N8 -14.7(4) . . . . ?
P1 C1 C2 C3 174.7(6) . . . . ?
P1 C1 C6 C5 -175.4(4) . . . . ?
P1 C7 C8 C9 -178.3(3) . . . . ?
P1 C7 C12 C11 177.2(4) . . . . ?
P1 C13 C14 C15 173.8(3) . . . . ?
P1 C13 C18 O1 6.3(4) . . . . ?
P1 C13 C18 C17 -173.6(3) . . . . ?
P2 C28 C29 C30 -179.9(3) . . . . ?
P2 C28 C33 C32 -179.4(4) . . . . ?
P2 C34 C35 C36 169.3(3) . . . . ?
P2 C34 C39 C38 -168.3(3) . . . . ?
P3 C52 C53 C54 177.7(3) . . . . ?
P3 C52 C57 C56 -178.3(3) . . . . ?
P3 C58 C59 C60 -174.8(4) . . . . ?
P3 C58 C63 C62 176.2(3) . . . . ?
P3 C64 C65 C66 -173.7(3) . . . . ?
P3 C64 C69 O2 -6.4(4) . . . . ?
P3 C64 C69 C68 172.0(3) . . . . ?
P4 C77 C78 O2 1.5(5) . . . . ?
P4 C77 C78 C73 -178.9(3) . . . . ?
P4 C79 C80 C81 178.6(4) . . . . ?
P4 C79 C84 C83 -178.3(4) . . . . ?
P4 C85 C86 C87 169.4(4) . . . . ?
P4 C85 C90 C89 -170.8(4) . . . . ?
O1 C23 C27 P2 -2.3(4) . . . . ?
O1 C23 C27 C26 -179.7(3) . . . . ?
N1 N6 C43 C42 -0.2(5) . . . . ?
N1 N6 C43 C44 179.1(4) . . . . ?
N1 N6 C45 N2 -8.2(5) . . . . ?
N1 N6 C45 N7 169.0(3) . . . . ?
N1 C41 C42 C43 0.9(6) . . . . ?
N2 N5 C46 N4 -1.4(5) . . . . ?
N2 N5 C46 N8 177.6(3) . . . . ?
N3 N8 C01Q C48 179.9(5) . . . . ?
N3 N8 C01Q C49 -0.8(5) . . . . ?
N3 N8 C46 N4 4.1(5) . . . . ?
N3 N8 C46 N5 -175.0(3) . . . . ?
N4 N7 C45 N2 -0.9(5) . . . . ?
N4 N7 C45 N6 -177.8(3) . . . . ?
N5 N2 C45 N6 177.9(3) . . . . ?
N5 N2 C45 N7 0.9(5) . . . . ?
N6 N1 C41 C40 178.0(4) . . . . ?
N6 N1 C41 C42 -1.0(5) . . . . ?
N7 N4 C46 N5 1.4(5) . . . . ?
N7 N4 C46 N8 -177.6(3) . . . . ?
N8 N3 C50 C49 -0.3(5) . . . . ?
N8 N3 C50 C51 177.8(5) . . . . ?
N8 C01Q C49 C50 0.6(6) . . . . ?
C1 P1 C7 C8 -62.9(4) . . . . ?
C1 P1 C7 C12 119.5(4) . . . . ?
C1 P1 C13 C14 -6.4(3) . . . . ?
C1 P1 C13 C18 168.6(3) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C01Q N8 C46 N4 178.2(4) . . . . ?
C01Q N8 C46 N5 -0.9(6) . . . . ?
C01Q C49 C50 N3 -0.2(6) . . . . ?
C01Q C49 C50 C51 -178.1(6) . . . . ?
C2 C1 C6 C5 1.2(7) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C6 C1 C2 C3 -2.1(9) . . . . ?
C7 P1 C1 C2 170.2(4) . . . . ?
C7 P1 C1 C6 -13.1(4) . . . . ?
C7 P1 C13 C14 103.2(3) . . . . ?
C7 P1 C13 C18 -81.9(3) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C8 C7 C12 C11 -0.4(7) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C7 0.6(8) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
C13 P1 C1 C2 -79.7(4) . . . . ?
C13 P1 C1 C6 97.0(4) . . . . ?
C13 P1 C7 C8 -170.4(3) . . . . ?
C13 P1 C7 C12 12.0(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C13 C18 O1 -178.4(3) . . . . ?
C14 C13 C18 C17 1.7(5) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C15 C16 C17 C19 177.4(4) . . . . ?
C16 C17 C18 O1 179.0(3) . . . . ?
C16 C17 C18 C13 -1.1(6) . . . . ?
C16 C17 C19 C20 -100.7(5) . . . . ?
C16 C17 C19 C21 20.0(6) . . . . ?
C16 C17 C19 C22 143.5(4) . . . . ?
C17 C19 C22 C23 40.4(5) . . . . ?
C17 C19 C22 C24 -143.0(4) . . . . ?
C18 O1 C23 C22 -37.5(5) . . . . ?
C18 O1 C23 C27 143.1(3) . . . . ?
C18 C13 C14 C15 -1.2(6) . . . . ?
C18 C17 C19 C20 76.6(4) . . . . ?
C18 C17 C19 C21 -162.7(4) . . . . ?
C18 C17 C19 C22 -39.2(5) . . . . ?
C19 C17 C18 O1 1.5(5) . . . . ?
C19 C17 C18 C13 -178.7(3) . . . . ?
C19 C22 C23 O1 -4.4(5) . . . . ?
C19 C22 C23 C27 174.9(4) . . . . ?
C19 C22 C24 C25 -175.3(4) . . . . ?
C20 C19 C22 C23 -75.3(5) . . . . ?
C20 C19 C22 C24 101.4(5) . . . . ?
C21 C19 C22 C23 163.6(4) . . . . ?
C21 C19 C22 C24 -19.7(6) . . . . ?
C22 C23 C27 P2 178.4(3) . . . . ?
C22 C23 C27 C26 1.0(6) . . . . ?
C22 C24 C25 C26 0.4(6) . . . . ?
C23 O1 C18 C13 -141.1(3) . . . . ?
C23 O1 C18 C17 38.7(4) . . . . ?
C23 C22 C24 C25 1.4(6) . . . . ?
C24 C22 C23 O1 178.6(3) . . . . ?
C24 C22 C23 C27 -2.1(6) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C25 C26 C27 P2 -176.2(3) . . . . ?
C25 C26 C27 C23 0.9(6) . . . . ?
C27 P2 C28 C29 14.8(4) . . . . ?
C27 P2 C28 C33 -162.8(3) . . . . ?
C27 P2 C34 C35 54.4(3) . . . . ?
C27 P2 C34 C39 -137.7(3) . . . . ?
C28 P2 C27 C23 76.1(3) . . . . ?
C28 P2 C27 C26 -106.7(4) . . . . ?
C28 P2 C34 C35 166.6(3) . . . . ?
C28 P2 C34 C39 -25.4(4) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C28 C33 C32 2.9(7) . . . . ?
C29 C30 C31 C32 1.7(8) . . . . ?
C30 C31 C32 C33 -1.1(8) . . . . ?
C31 C32 C33 C28 -1.2(8) . . . . ?
C33 C28 C29 C30 -2.3(6) . . . . ?
C34 P2 C27 C23 -170.3(3) . . . . ?
C34 P2 C27 C26 6.8(4) . . . . ?
C34 P2 C28 C29 -99.0(4) . . . . ?
C34 P2 C28 C33 83.4(4) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C35 C34 C39 C38 -0.3(6) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 0.7(7) . . . . ?
C37 C38 C39 C34 -0.5(7) . . . . ?
C39 C34 C35 C36 1.0(6) . . . . ?
C40 C41 C42 C43 -177.9(5) . . . . ?
C41 N1 N6 C43 0.8(4) . . . . ?
C41 N1 N6 C45 -169.9(3) . . . . ?
C41 C42 C43 N6 -0.4(5) . . . . ?
C41 C42 C43 C44 -179.6(5) . . . . ?
C43 N6 C45 N2 -176.6(4) . . . . ?
C43 N6 C45 N7 0.6(6) . . . . ?
C45 N2 N5 C46 0.3(5) . . . . ?
C45 N6 C43 C42 168.8(4) . . . . ?
C45 N6 C43 C44 -11.9(7) . . . . ?
C46 N4 N7 C45 -0.2(5) . . . . ?
C46 N8 C01Q C48 5.5(8) . . . . ?
C46 N8 C01Q C49 -175.2(4) . . . . ?
C48 C01Q C49 C50 179.8(5) . . . . ?
C50 N3 N8 C01Q 0.7(5) . . . . ?
C50 N3 N8 C46 176.0(4) . . . . ?
C52 P3 C58 C59 -159.5(4) . . . . ?
C52 P3 C58 C63 23.6(4) . . . . ?
C52 P3 C64 C65 -99.7(3) . . . . ?
C52 P3 C64 C69 85.9(3) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C53 C52 C57 C56 0.3(6) . . . . ?
C53 C54 C55 C56 -0.4(7) . . . . ?
C54 C55 C56 C57 -0.3(7) . . . . ?
C55 C56 C57 C52 0.3(6) . . . . ?
C57 C52 C53 C54 -1.1(6) . . . . ?
C58 P3 C52 C53 67.8(4) . . . . ?
C58 P3 C52 C57 -113.4(4) . . . . ?
C58 P3 C64 C65 8.3(3) . . . . ?
C58 P3 C64 C69 -166.0(3) . . . . ?
C58 C59 C60 C61 -0.9(8) . . . . ?
C59 C58 C63 C62 -0.7(7) . . . . ?
C59 C60 C61 C62 -1.8(8) . . . . ?
C60 C61 C62 C63 3.3(8) . . . . ?
C61 C62 C63 C58 -2.0(7) . . . . ?
C63 C58 C59 C60 2.2(7) . . . . ?
C64 P3 C52 C53 175.6(3) . . . . ?
C64 P3 C52 C57 -5.7(4) . . . . ?
C64 P3 C58 C59 89.8(4) . . . . ?
C64 P3 C58 C63 -87.0(4) . . . . ?
C64 C65 C66 C67 1.1(6) . . . . ?
C65 C64 C69 O2 179.0(3) . . . . ?
C65 C64 C69 C68 -2.6(5) . . . . ?
C65 C66 C67 C68 -1.3(6) . . . . ?
C66 C67 C68 C69 -0.5(5) . . . . ?
C66 C67 C68 C70 -178.5(4) . . . . ?
C67 C68 C69 O2 -179.1(3) . . . . ?
C67 C68 C69 C64 2.5(5) . . . . ?
C67 C68 C70 C71 -20.7(5) . . . . ?
C67 C68 C70 C72 99.5(5) . . . . ?
C67 C68 C70 C73 -144.3(4) . . . . ?
C68 C70 C73 C74 142.0(4) . . . . ?
C68 C70 C73 C78 -39.4(5) . . . . ?
C69 O2 C78 C73 36.1(5) . . . . ?
C69 O2 C78 C77 -144.3(3) . . . . ?
C69 C64 C65 C66 0.7(5) . . . . ?
C69 C68 C70 C71 161.3(4) . . . . ?
C69 C68 C70 C72 -78.5(4) . . . . ?
C69 C68 C70 C73 37.6(4) . . . . ?
C70 C68 C69 O2 -0.9(5) . . . . ?
C70 C68 C69 C64 -179.3(3) . . . . ?
C70 C73 C74 C75 176.0(4) . . . . ?
C70 C73 C78 O2 4.3(5) . . . . ?
C70 C73 C78 C77 -175.2(4) . . . . ?
C71 C70 C73 C74 19.1(6) . . . . ?
C71 C70 C73 C78 -162.4(4) . . . . ?
C72 C70 C73 C74 -101.2(5) . . . . ?
C72 C70 C73 C78 77.3(4) . . . . ?
C73 C74 C75 C76 -0.1(7) . . . . ?
C74 C73 C78 O2 -177.0(3) . . . . ?
C74 C73 C78 C77 3.5(6) . . . . ?
C74 C75 C76 C77 2.0(6) . . . . ?
C75 C76 C77 P4 175.8(3) . . . . ?
C75 C76 C77 C78 -1.1(6) . . . . ?
C76 C77 C78 O2 178.8(3) . . . . ?
C76 C77 C78 C73 -1.7(6) . . . . ?
C77 P4 C79 C80 131.6(4) . . . . ?
C77 P4 C79 C84 -49.2(4) . . . . ?
C77 P4 C85 C86 141.2(4) . . . . ?
C77 P4 C85 C90 -48.5(4) . . . . ?
C78 O2 C69 C64 140.7(3) . . . . ?
C78 O2 C69 C68 -37.8(4) . . . . ?
C78 C73 C74 C75 -2.6(6) . . . . ?
C79 P4 C77 C76 102.3(4) . . . . ?
C79 P4 C77 C78 -80.7(3) . . . . ?
C79 P4 C85 C86 31.0(4) . . . . ?
C79 P4 C85 C90 -158.7(4) . . . . ?
C79 C80 C81 C82 0.5(9) . . . . ?
C80 C79 C84 C83 0.9(7) . . . . ?
C80 C81 C82 C83 -0.6(9) . . . . ?
C81 C82 C83 C84 0.9(8) . . . . ?
C82 C83 C84 C79 -1.1(8) . . . . ?
C84 C79 C80 C81 -0.7(8) . . . . ?
C85 P4 C77 C76 -7.6(4) . . . . ?
C85 P4 C77 C78 169.3(3) . . . . ?
C85 P4 C79 C80 -115.6(4) . . . . ?
C85 P4 C79 C84 63.6(4) . . . . ?
C85 C86 C87 C88 2.0(9) . . . . ?
C86 C85 C90 C89 -0.5(7) . . . . ?
C86 C87 C88 C89 -1.2(10) . . . . ?
C87 C88 C89 C90 -0.5(10) . . . . ?
C88 C89 C90 C85 1.4(8) . . . . ?
C90 C85 C86 C87 -1.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 384 electrons were 
found in a volume of 1424Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH2Cl2] per Asymmetric Unit 
which account for 360 electrons 
per unit cell.
;
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 0.032 0.464 0.269 355.7 96.4 '2.5 CH2Cl2'
2 -0.032 0.536 0.731 355.7 97.0 '2.5 CH2Cl2'
3 0.468 0.964 0.231 355.7 97.2 '2.5 CH2Cl2'
4 0.532 0.036 0.769 355.7 96.2 '2.5 CH2Cl2'

_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
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2392958'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H37 Cu N5 O P2, Cl O4, 0.5[CHCl3]'
_chemical_formula_sum            'C46.50 H37.50 Cl2.50 Cu N5 O5 P2'
_chemical_formula_weight         960.42
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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                   11.69420(10)
_cell_length_b                   15.04390(10)
_cell_length_c                   25.7657(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3090(10)
_cell_angle_gamma                90
_cell_volume                     4473.17(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14816
_cell_measurement_temperature    297.8(3)
_cell_measurement_theta_max      69.5420
_cell_measurement_theta_min      3.4090
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1972
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0837
1 -1 1 0.0780
0 1 -2 0.1307
0 -1 2 0.1455
-1 0 1 0.1361
2 -1 0 0.0854
-2 1 0 0.0974
-1 0 -1 0.0853
1 0 1 0.0503
2 1 2 0.0601
-2 -1 -2 0.0847
1 1 2 0.0715
-1 -1 -2 0.0984
-1 -1 0 0.1089
1 1 0 0.0833
0 0 -1 0.1282
0 0 1 0.1294
1 2 1 0.0918
-1 -2 -1 0.1258
1 1 -2 0.1234
-1 -1 2 0.1312
0 -1 -1 0.1369
0 1 1 0.1122
0 2 -1 0.1102
-2 2 -1 0.0818

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27755
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.657
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -29.00   0.50    0.60    --  -42.75  90.00-170.00   84
  2  ω    -20.00  18.00   0.50    0.60    --  -42.75  90.00-170.00   76
  3  ω     14.00  69.00   0.50    0.60    --   44.32 -90.00  74.00  110
  4  ω    -20.00   6.00   0.50    0.60    --   44.32 -90.00  74.00   52
  5  ω    -84.00 -47.00   0.50    4.00    --  -95.95  90.00-170.00   74
  6  ω    122.00 147.00   0.50    4.00    --   97.51  90.00-170.00   50
  7  ω   -109.00 -66.00   0.50    0.60    --  -42.75-138.00-150.00   86
  8  ω    -22.00  24.00   0.50    0.60    --  -42.75  21.00-180.00   92
  9  ω    -99.00 -73.00   0.50    0.60    --  -42.75 138.00  30.00   52
 10  ω    -26.00  -1.00   0.50    0.60    --  -42.75  21.00   0.00   50
 11  ω    -22.00   9.00   0.50    0.60    --  -42.75  21.00 150.00   62
 12  ω    -51.00 -25.00   0.50    0.60    --  -42.75 138.00  30.00   52
 13  ω    -33.00   4.00   0.50    0.60    --  -42.75  32.00 -60.00   74
 14  ω    -19.00  37.00   0.50    0.60    --   44.32 -32.00 120.00  112
 15  ω    -18.00  28.00   0.50    0.60    --   44.32 -32.00   0.00   92
 16  ω     50.00  92.00   0.50    0.60    --   44.32  43.00-150.00   84
 17  ω    -28.00  15.00   0.50    0.60    --   44.32 -11.00-120.00   86
 18  ω     73.00  99.00   0.50    0.60    --   44.32 138.00 -60.00   52
 19  ω    -57.00 -29.00   0.50    4.00    --  -95.95  50.00 120.00   56
 20  ω    -56.00 -29.00   0.50    4.00    --  -95.95  50.00 -60.00   54
 21  ω    -82.00 -29.00   0.50    4.00    --  -95.95  68.00  30.00  106
 22  ω    -57.00 -32.00   0.50    4.00    --  -95.95  50.00  30.00   50
 23  ω    -57.00 -29.00   0.50    4.00    --  -95.95  50.00-180.00   56
 24  ω    -57.00 -32.00   0.50    4.00    --  -95.95  50.00-150.00   50
 25  ω    -57.00 -29.00   0.50    4.00    --  -95.95  50.00 150.00   56
 26  ω   -146.00 -79.00   0.50    4.00    --  -95.95-117.00 120.00  134
 27  ω   -162.00-107.00   0.50    4.00    --  -95.95 -90.00  74.00  110
 28  ω     27.00  61.00   0.50    4.00    --   97.51 -96.00 120.00   68
 29  ω     31.00  56.00   0.50    4.00    --   97.51 -50.00 -60.00   50
 30  ω     52.00  84.00   0.50    4.00    --   97.51 -77.00-120.00   64
 31  ω     31.00  56.00   0.50    4.00    --   97.51 -50.00 -90.00   50
 32  ω     33.00  63.00   0.50    4.00    --   97.51 -59.00 -30.00   60
 33  ω     92.00 153.00   0.50    4.00    --   97.51  50.00 120.00  122
 34  ω     39.00  64.00   0.50    4.00    --   97.51 -59.00 -60.00   50
 35  ω     31.00  56.00   0.50    4.00    --   97.51 -50.00-120.00   50
 36  ω     72.00 107.00   0.50    4.00    --   97.51 -96.00 120.00   70
 37  ω     37.00  69.00   0.50    4.00    --   97.51 -59.00 120.00   64
 38  ω     78.00 161.00   0.50    4.00    --   97.51  68.00-180.00  166
 39  ω    104.00 150.00   0.50    4.00    --   97.51  33.00 150.00   92
 40  ω     54.00  79.00   0.50    4.00    --   97.51 -68.00  90.00   50
 41  ω     31.00  88.00   0.50    4.00    --   97.51 -90.00  74.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7347
_reflns_number_total             8373
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.065
_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)+(0.0612P)²+1.5169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O6 \\sim Cl1-O4 \\sim Cl1-O3 \\sim Cl1-O5
 with sigma of 0.02
 Cl1A-O6A \\sim Cl1A-O4A \\sim Cl1A-O3A \\sim Cl1A-O5A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim O5A \\sim O3 \\sim O3A \\sim O4 \\sim O4A \\sim O6 \\sim O6A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl1) = Uanis(Cl1A)
4. Others
 Sof(O3A)=Sof(O5A)=Sof(O6A)=Sof(O4A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O4)=Sof(O3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C14(H14), C28(H28), C16(H16), C25(H25), C15(H15), C12(H12),
 C43(H43), C33(H33), C27(H27), C32(H32), C26(H26), C30(H30), C5(H5), C39(H39),
 C4(H4), C9(H9), C46(H46), C10(H10), C31(H31), C2(H2), C11(H11), C35(H35),
 C3(H3), C36(H36), C37(H37), C40(H40), C44(H44), C38(H38), C45(H45)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.59874(3) 0.47150(2) 0.35251(2) 0.04890(11) Uani 1 1 d . . . . .
P2 P 0.44190(4) 0.52923(3) 0.30361(2) 0.04252(13) Uani 1 1 d . . . . .
P1 P 0.64910(5) 0.32765(4) 0.33567(2) 0.04604(13) Uani 1 1 d . . . . .
Cl1 Cl 0.6957(6) 0.7324(4) 0.4973(2) 0.0764(7) Uani 0.656(10) 1 d D . P A 1
O1 O 0.54920(12) 0.40844(10) 0.23889(5) 0.0480(3) Uani 1 1 d . . . . .
N1 N 0.75859(17) 0.53689(13) 0.36385(8) 0.0557(5) Uani 1 1 d . . . . .
N49 N 0.63781(17) 0.47138(14) 0.43316(7) 0.0570(5) Uani 1 1 d . . . . .
C23 C 0.64964(18) 0.36573(15) 0.23114(8) 0.0473(5) Uani 1 1 d . . . . .
C1 C 0.31463(18) 0.45865(14) 0.30053(8) 0.0465(4) Uani 1 1 d . . . . .
C18 C 0.52054(17) 0.48562(14) 0.21083(8) 0.0449(4) Uani 1 1 d . . . . .
C13 C 0.45921(17) 0.54841(14) 0.23519(8) 0.0438(4) Uani 1 1 d . . . . .
C24 C 0.70650(18) 0.31789(15) 0.27398(8) 0.0488(5) Uani 1 1 d . . . . .
C17 C 0.5511(2) 0.49654(16) 0.16109(8) 0.0513(5) Uani 1 1 d . . . . .
C7 C 0.38346(18) 0.63359(14) 0.32490(8) 0.0478(5) Uani 1 1 d . . . . .
C8 C 0.4521(2) 0.68466(16) 0.36235(9) 0.0562(5) Uani 1 1 d . . . . .
H8 H 0.5283 0.6680 0.3745 0.067 Uiso 1 1 calc R U . . .
C29 C 0.76539(19) 0.28887(15) 0.38671(8) 0.0492(5) Uani 1 1 d . . . . .
C6 C 0.2521(2) 0.42569(16) 0.25479(9) 0.0568(5) Uani 1 1 d . . . . .
H6 H 0.2779 0.4347 0.2229 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4214(2) 0.62431(15) 0.20657(9) 0.0529(5) Uani 1 1 d . . . . .
H14 H 0.3790 0.6673 0.2211 0.064 Uiso 1 1 calc R U . . .
C28 C 0.87472(19) 0.32759(16) 0.39189(9) 0.0536(5) Uani 1 1 d . . . . .
H28 H 0.8912 0.3675 0.3666 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5425(2) 0.23906(17) 0.33214(9) 0.0579(5) Uani 1 1 d . . . . .
C22 C 0.6874(2) 0.37046(16) 0.18273(8) 0.0529(5) Uani 1 1 d . . . . .
N50 N 0.5754(2) 0.4325(2) 0.46534(9) 0.0821(7) Uani 1 1 d . . . . .
C19 C 0.6178(2) 0.42355(17) 0.13811(9) 0.0593(6) Uani 1 1 d . . . . .
C42 C 0.8133(2) 0.53350(15) 0.41375(10) 0.0566(5) Uani 1 1 d . . . . .
C16 C 0.5119(2) 0.57425(17) 0.13442(9) 0.0599(6) Uani 1 1 d . . . . .
H16 H 0.5303 0.5846 0.1011 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8035(2) 0.26825(17) 0.26702(9) 0.0595(6) Uani 1 1 d . . . . .
H25 H 0.8425 0.2343 0.2945 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7487(2) 0.49174(17) 0.45127(9) 0.0572(6) Uani 1 1 d . . . . .
N48 N 0.8027(2) 0.47202(19) 0.50018(9) 0.0806(7) Uani 1 1 d . . . . .
C15 C 0.4471(2) 0.63586(17) 0.15607(10) 0.0615(6) Uani 1 1 d . . . . .
H15 H 0.4199 0.6860 0.1368 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2691(2) 0.65945(17) 0.30719(11) 0.0618(6) Uani 1 1 d . . . . .
H12 H 0.2225 0.6253 0.2821 0.074 Uiso 1 1 calc R U . . .
N47 N 0.7404(3) 0.4318(3) 0.53246(10) 0.1001(9) Uani 1 1 d . . . . .
C43 C 0.9244(2) 0.5637(2) 0.42811(12) 0.0750(8) Uani 1 1 d . . . . .
H43 H 0.9607 0.5597 0.4629 0.090 Uiso 1 1 calc R U . . .
C33 C 0.9588(2) 0.30741(19) 0.43410(10) 0.0637(6) Uani 1 1 d . . . . .
H33 H 1.0316 0.3335 0.4369 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7859(2) 0.3205(2) 0.17782(10) 0.0667(7) Uani 1 1 d . . . . .
H27 H 0.8145 0.3215 0.1462 0.080 Uiso 1 1 calc R U . . .
C32 C 0.9361(3) 0.2494(2) 0.47175(11) 0.0757(8) Uani 1 1 d . . . . .
H32 H 0.9933 0.2358 0.5001 0.091 Uiso 1 1 calc R U . . .
C26 C 0.8413(2) 0.2699(2) 0.21867(11) 0.0706(7) Uani 1 1 d . . . . .
H26 H 0.9054 0.2362 0.2139 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7436(2) 0.23039(19) 0.42526(10) 0.0687(7) Uani 1 1 d . . . . .
H30 H 0.6711 0.2037 0.4227 0.082 Uiso 1 1 calc R U . . .
C5 C 0.1501(2) 0.37880(18) 0.25629(12) 0.0705(7) Uani 1 1 d . . . . .
H5 H 0.1076 0.3569 0.2253 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4517(2) 0.2481(2) 0.35986(13) 0.0773(8) Uani 1 1 d . . . . .
H39 H 0.4425 0.3009 0.3775 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1121(2) 0.36487(19) 0.30295(14) 0.0756(8) Uani 1 1 d . . . . .
H4 H 0.0428 0.3349 0.3037 0.091 Uiso 1 1 calc R U . . .
C9 C 0.4066(3) 0.76112(19) 0.38172(11) 0.0738(7) Uani 1 1 d . . . . .
H9 H 0.4528 0.7959 0.4066 0.089 Uiso 1 1 calc R U . . .
C46 C 0.8146(3) 0.5721(2) 0.32825(12) 0.0776(8) Uani 1 1 d . . . . .
H46 H 0.7775 0.5762 0.2936 0.093 Uiso 1 1 calc R U . . .
C10 C 0.2944(3) 0.7850(2) 0.36426(13) 0.0802(8) Uani 1 1 d . . . . .
H10 H 0.2642 0.8355 0.3779 0.096 Uiso 1 1 calc R U . . .
C31 C 0.8287(3) 0.2112(2) 0.46766(12) 0.0852(9) Uani 1 1 d . . . . .
H31 H 0.8129 0.1721 0.4935 0.102 Uiso 1 1 calc R U . . .
C2 C 0.2766(3) 0.4409(2) 0.34767(11) 0.0763(8) Uani 1 1 d . . . . .
H2 H 0.3200 0.4603 0.3791 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2251(3) 0.7351(2) 0.32651(13) 0.0758(8) Uani 1 1 d . . . . .
H11 H 0.1492 0.7525 0.3143 0.091 Uiso 1 1 calc R U . . .
C35 C 0.5541(3) 0.1604(2) 0.30584(12) 0.0759(7) Uani 1 1 d . . . . .
H35 H 0.6150 0.1533 0.2870 0.091 Uiso 1 1 calc R U . . .
C20 C 0.5300(3) 0.3598(2) 0.10630(11) 0.0873(9) Uani 1 1 d . . . . .
H20A H 0.5708 0.3127 0.0921 0.131 Uiso 1 1 calc R U . . .
H20B H 0.4840 0.3918 0.0781 0.131 Uiso 1 1 calc R U . . .
H20C H 0.4804 0.3352 0.1289 0.131 Uiso 1 1 calc R U . . .
C3 C 0.1757(3) 0.3949(3) 0.34836(14) 0.0915(10) Uani 1 1 d . . . . .
H3 H 0.1505 0.3842 0.3802 0.110 Uiso 1 1 calc R U . . .
C36 C 0.4756(4) 0.0924(2) 0.30740(15) 0.0988(11) Uani 1 1 d . . . . .
H36 H 0.4833 0.0398 0.2893 0.119 Uiso 1 1 calc R U . . .
C37 C 0.3869(3) 0.1020(3) 0.33540(15) 0.0994(11) Uani 1 1 d . . . . .
H37 H 0.3348 0.0556 0.3366 0.119 Uiso 1 1 calc R U . . .
C40 C 0.6294(3) 0.4149(3) 0.51422(12) 0.0978(11) Uani 1 1 d . . . . .
H40 H 0.5858 0.3887 0.5373 0.117 Uiso 1 1 calc R U . . .
C44 C 0.9803(3) 0.5989(2) 0.39169(16) 0.1003(11) Uani 1 1 d . . . . .
H44 H 1.0554 0.6203 0.4010 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3742(3) 0.1791(3) 0.36165(16) 0.0991(11) Uani 1 1 d . . . . .
H38 H 0.3136 0.1853 0.3807 0.119 Uiso 1 1 calc R U . . .
C21 C 0.6978(4) 0.4628(2) 0.10207(14) 0.1012(12) Uani 1 1 d . . . . .
H21A H 0.7544 0.5007 0.1223 0.152 Uiso 1 1 calc R U . . .
H21B H 0.6526 0.4969 0.0746 0.152 Uiso 1 1 calc R U . . .
H21C H 0.7364 0.4155 0.0869 0.152 Uiso 1 1 calc R U . . .
C45 C 0.9263(3) 0.6030(3) 0.34124(17) 0.1129(14) Uani 1 1 d . . . . .
H45 H 0.9645 0.6266 0.3154 0.135 Uiso 1 1 calc R U . . .
O5 O 0.7090(8) 0.7246(7) 0.4440(3) 0.156(3) Uani 0.656(10) 1 d D U P A 1
O6 O 0.5820(4) 0.7556(5) 0.5006(3) 0.126(2) Uani 0.656(10) 1 d D U P A 1
O4 O 0.7694(6) 0.7971(5) 0.5219(4) 0.158(3) Uani 0.656(10) 1 d D U P A 1
O3 O 0.7198(9) 0.6514(4) 0.5234(3) 0.160(3) Uani 0.656(10) 1 d D U P A 1
O3A O 0.7723(18) 0.7126(10) 0.4537(8) 0.168(8) Uani 0.344(10) 1 d D U P A 2
O5A O 0.6290(10) 0.6528(6) 0.4832(7) 0.158(6) Uani 0.344(10) 1 d D U P A 2
O6A O 0.7647(14) 0.7290(17) 0.5383(5) 0.195(9) Uani 0.344(10) 1 d D U P A 2
O4A O 0.6300(16) 0.7986(9) 0.4755(8) 0.193(8) Uani 0.344(10) 1 d D U P A 2
Cl1A Cl 0.6996(11) 0.7270(8) 0.4895(5) 0.0764(7) Uani 0.344(10) 1 d D . P A 2


_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 P2 2.2267(6) . ?
Cu1 P1 2.3024(6) . ?
Cu1 N1 2.091(2) . ?
Cu1 N49 2.0541(19) . ?
P2 C1 1.819(2) . ?
P2 C13 1.830(2) . ?
P2 C7 1.831(2) . ?
P1 C24 1.829(2) . ?
P1 C29 1.828(2) . ?
P1 C34 1.817(2) . ?
Cl1 O5 1.411(7) . ?
Cl1 O6 1.391(7) . ?
Cl1 O4 1.385(7) . ?
Cl1 O3 1.398(7) . ?
O1 C23 1.381(2) . ?
O1 C18 1.380(3) . ?
N1 C42 1.341(3) . ?
N1 C46 1.321(3) . ?
N49 N50 1.326(3) . ?
N49 C41 1.340(3) . ?
C23 C24 1.393(3) . ?
C23 C22 1.391(3) . ?
C1 C6 1.375(3) . ?
C1 C2 1.385(3) . ?
C18 C13 1.395(3) . ?
C18 C17 1.394(3) . ?
C13 C14 1.392(3) . ?
C24 C25 1.394(3) . ?
C17 C19 1.522(3) . ?
C17 C16 1.395(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(4) . ?
C29 C28 1.392(3) . ?
C29 C30 1.381(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(3) . ?
C28 H28 0.9300 . ?
C28 C33 1.377(3) . ?
C34 C39 1.379(4) . ?
C34 C35 1.381(4) . ?
C22 C19 1.523(3) . ?
C22 C27 1.398(3) . ?
N50 C40 1.341(4) . ?
C19 C20 1.541(4) . ?
C19 C21 1.539(4) . ?
C42 C41 1.462(4) . ?
C42 C43 1.370(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.372(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(4) . ?
C41 N48 1.348(3) . ?
N48 N47 1.336(4) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.375(4) . ?
N47 C40 1.332(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.336(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.363(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.374(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.370(4) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.364(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.358(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C31 H31 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C11 H11 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.380(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 H3 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.364(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(6) . ?
C40 H40 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.351(5) . ?
C38 H38 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C45 H45 0.9300 . ?
O3A Cl1A 1.369(12) . ?
O5A Cl1A 1.382(12) . ?
O6A Cl1A 1.361(11) . ?
O4A Cl1A 1.363(12) . ?

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
P2 Cu1 P1 118.19(2) . . ?
N1 Cu1 P2 122.11(6) . . ?
N1 Cu1 P1 102.62(6) . . ?
N49 Cu1 P2 126.93(6) . . ?
N49 Cu1 P1 99.67(6) . . ?
N49 Cu1 N1 79.14(8) . . ?
C1 P2 Cu1 112.97(7) . . ?
C1 P2 C13 105.49(9) . . ?
C1 P2 C7 99.86(9) . . ?
C13 P2 Cu1 113.41(7) . . ?
C13 P2 C7 104.96(10) . . ?
C7 P2 Cu1 118.56(7) . . ?
C24 P1 Cu1 112.36(8) . . ?
C29 P1 Cu1 110.34(7) . . ?
C29 P1 C24 105.36(10) . . ?
C34 P1 Cu1 120.30(9) . . ?
C34 P1 C24 104.06(11) . . ?
C34 P1 C29 103.08(11) . . ?
O6 Cl1 O5 109.7(6) . . ?
O6 Cl1 O3 108.0(6) . . ?
O4 Cl1 O5 110.3(7) . . ?
O4 Cl1 O6 109.0(6) . . ?
O4 Cl1 O3 109.2(6) . . ?
O3 Cl1 O5 110.6(6) . . ?
C18 O1 C23 117.11(15) . . ?
C42 N1 Cu1 113.16(16) . . ?
C46 N1 Cu1 128.62(18) . . ?
C46 N1 C42 117.9(2) . . ?
N50 N49 Cu1 125.30(17) . . ?
N50 N49 C41 118.9(2) . . ?
C41 N49 Cu1 113.35(16) . . ?
O1 C23 C24 115.70(17) . . ?
O1 C23 C22 120.45(19) . . ?
C22 C23 C24 123.8(2) . . ?
C6 C1 P2 124.46(17) . . ?
C6 C1 C2 118.7(2) . . ?
C2 C1 P2 116.77(18) . . ?
O1 C18 C13 115.65(17) . . ?
O1 C18 C17 120.26(19) . . ?
C17 C18 C13 124.1(2) . . ?
C18 C13 P2 118.16(15) . . ?
C14 C13 P2 124.38(16) . . ?
C14 C13 C18 117.34(19) . . ?
C23 C24 P1 116.87(15) . . ?
C23 C24 C25 118.0(2) . . ?
C25 C24 P1 125.15(18) . . ?
C18 C17 C19 119.8(2) . . ?
C18 C17 C16 116.0(2) . . ?
C16 C17 C19 124.1(2) . . ?
C8 C7 P2 118.84(17) . . ?
C8 C7 C12 119.3(2) . . ?
C12 C7 P2 121.67(17) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C28 C29 P1 120.03(17) . . ?
C30 C29 P1 121.22(18) . . ?
C30 C29 C28 118.1(2) . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C29 C28 H28 119.6 . . ?
C33 C28 C29 120.7(2) . . ?
C33 C28 H28 119.6 . . ?
C39 C34 P1 118.8(2) . . ?
C39 C34 C35 118.9(3) . . ?
C35 C34 P1 122.1(2) . . ?
C23 C22 C19 119.7(2) . . ?
C23 C22 C27 116.1(2) . . ?
C27 C22 C19 124.1(2) . . ?
N49 N50 C40 116.8(3) . . ?
C17 C19 C22 109.26(18) . . ?
C17 C19 C20 108.5(2) . . ?
C17 C19 C21 111.0(2) . . ?
C22 C19 C20 107.7(2) . . ?
C22 C19 C21 110.7(2) . . ?
C21 C19 C20 109.7(3) . . ?
N1 C42 C41 115.6(2) . . ?
N1 C42 C43 122.1(3) . . ?
C43 C42 C41 122.2(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
N49 C41 C42 116.3(2) . . ?
N49 C41 N48 123.8(3) . . ?
N48 C41 C42 119.9(2) . . ?
N47 N48 C41 117.5(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C40 N47 N48 117.8(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.7(2) . . ?
C31 C32 H32 120.1 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C34 C39 H39 119.8 . . ?
C34 C39 C38 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
N1 C46 H46 119.2 . . ?
N1 C46 C45 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
N50 C40 H40 117.4 . . ?
N47 C40 N50 125.3(3) . . ?
N47 C40 H40 117.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
O3A Cl1A O5A 102.5(11) . . ?
O6A Cl1A O3A 108.1(16) . . ?
O6A Cl1A O5A 111.2(15) . . ?
O6A Cl1A O4A 116.6(14) . . ?
O4A Cl1A O3A 110.9(14) . . ?
O4A Cl1A O5A 106.7(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C1 C6 -121.68(19) . . . . ?
Cu1 P2 C1 C2 61.2(2) . . . . ?
Cu1 P2 C13 C18 38.49(18) . . . . ?
Cu1 P2 C13 C14 -137.39(17) . . . . ?
Cu1 P2 C7 C8 15.8(2) . . . . ?
Cu1 P2 C7 C12 -159.48(17) . . . . ?
Cu1 P1 C24 C23 -42.12(19) . . . . ?
Cu1 P1 C24 C25 136.36(19) . . . . ?
Cu1 P1 C29 C28 -66.29(19) . . . . ?
Cu1 P1 C29 C30 104.5(2) . . . . ?
Cu1 P1 C34 C39 -26.9(3) . . . . ?
Cu1 P1 C34 C35 158.0(2) . . . . ?
Cu1 N1 C42 C41 -4.6(3) . . . . ?
Cu1 N1 C42 C43 172.7(2) . . . . ?
Cu1 N1 C46 C45 -171.5(3) . . . . ?
Cu1 N49 N50 C40 159.8(2) . . . . ?
Cu1 N49 C41 C42 16.2(3) . . . . ?
Cu1 N49 C41 N48 -160.5(2) . . . . ?
P2 C1 C6 C5 -174.3(2) . . . . ?
P2 C1 C2 C3 174.2(3) . . . . ?
P2 C13 C14 C15 174.75(18) . . . . ?
P2 C7 C8 C9 -175.6(2) . . . . ?
P2 C7 C12 C11 175.5(2) . . . . ?
P1 C24 C25 C26 -176.9(2) . . . . ?
P1 C29 C28 C33 171.56(19) . . . . ?
P1 C29 C30 C31 -171.0(2) . . . . ?
P1 C34 C39 C38 -174.7(3) . . . . ?
P1 C34 C35 C36 175.2(3) . . . . ?
O1 C23 C24 P1 -6.0(3) . . . . ?
O1 C23 C24 C25 175.4(2) . . . . ?
O1 C23 C22 C19 0.3(3) . . . . ?
O1 C23 C22 C27 -176.1(2) . . . . ?
O1 C18 C13 P2 8.4(2) . . . . ?
O1 C18 C13 C14 -175.44(18) . . . . ?
O1 C18 C17 C19 -0.9(3) . . . . ?
O1 C18 C17 C16 176.1(2) . . . . ?
N1 C42 C41 N49 -7.8(3) . . . . ?
N1 C42 C41 N48 169.1(2) . . . . ?
N1 C42 C43 C44 0.9(5) . . . . ?
N1 C46 C45 C44 -1.1(7) . . . . ?
N49 N50 C40 N47 -1.3(6) . . . . ?
N49 C41 N48 N47 -1.7(4) . . . . ?
C23 O1 C18 C13 -149.84(18) . . . . ?
C23 O1 C18 C17 31.2(3) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C23 C22 C19 C17 26.7(3) . . . . ?
C23 C22 C19 C20 -90.9(3) . . . . ?
C23 C22 C19 C21 149.2(3) . . . . ?
C23 C22 C27 C26 0.0(4) . . . . ?
C1 P2 C13 C18 -85.65(17) . . . . ?
C1 P2 C13 C14 98.47(19) . . . . ?
C1 P2 C7 C8 138.85(18) . . . . ?
C1 P2 C7 C12 -36.4(2) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C18 O1 C23 C24 150.25(19) . . . . ?
C18 O1 C23 C22 -30.9(3) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C18 C17 C19 C22 -26.4(3) . . . . ?
C18 C17 C19 C20 90.7(3) . . . . ?
C18 C17 C19 C21 -148.8(3) . . . . ?
C18 C17 C16 C15 -0.2(4) . . . . ?
C13 P2 C1 C6 2.7(2) . . . . ?
C13 P2 C1 C2 -174.3(2) . . . . ?
C13 P2 C7 C8 -112.06(18) . . . . ?
C13 P2 C7 C12 72.7(2) . . . . ?
C13 C18 C17 C19 -179.8(2) . . . . ?
C13 C18 C17 C16 -2.8(3) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C24 P1 C29 C28 55.2(2) . . . . ?
C24 P1 C29 C30 -134.0(2) . . . . ?
C24 P1 C34 C39 -153.8(2) . . . . ?
C24 P1 C34 C35 31.1(2) . . . . ?
C24 C23 C22 C19 179.1(2) . . . . ?
C24 C23 C22 C27 2.6(4) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C17 C18 C13 P2 -172.68(17) . . . . ?
C17 C18 C13 C14 3.5(3) . . . . ?
C17 C16 C15 C14 2.3(4) . . . . ?
C7 P2 C1 C6 111.4(2) . . . . ?
C7 P2 C1 C2 -65.7(2) . . . . ?
C7 P2 C13 C18 169.40(16) . . . . ?
C7 P2 C13 C14 -6.5(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C7 C12 C11 C10 -0.8(4) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C29 P1 C24 C23 -162.30(17) . . . . ?
C29 P1 C24 C25 16.2(2) . . . . ?
C29 P1 C34 C39 96.4(2) . . . . ?
C29 P1 C34 C35 -78.7(2) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C6 C1 C2 C3 -3.1(5) . . . . ?
C6 C5 C4 C3 -1.7(5) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C28 C33 C32 C31 -0.3(5) . . . . ?
C34 P1 C24 C23 89.59(19) . . . . ?
C34 P1 C24 C25 -91.9(2) . . . . ?
C34 P1 C29 C28 164.02(18) . . . . ?
C34 P1 C29 C30 -25.2(2) . . . . ?
C34 C39 C38 C37 -0.7(6) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C22 C23 C24 P1 175.16(18) . . . . ?
C22 C23 C24 C25 -3.4(3) . . . . ?
C22 C27 C26 C25 -1.7(5) . . . . ?
N50 N49 C41 C42 179.3(2) . . . . ?
N50 N49 C41 N48 2.6(4) . . . . ?
C19 C17 C16 C15 176.7(2) . . . . ?
C19 C22 C27 C26 -176.3(3) . . . . ?
C42 N1 C46 C45 1.3(5) . . . . ?
C42 C41 N48 N47 -178.3(3) . . . . ?
C42 C43 C44 C45 -0.7(6) . . . . ?
C16 C17 C19 C22 156.9(2) . . . . ?
C16 C17 C19 C20 -86.0(3) . . . . ?
C16 C17 C19 C21 34.5(4) . . . . ?
C41 N49 N50 C40 -1.0(4) . . . . ?
C41 C42 C43 C44 178.0(3) . . . . ?
C41 N48 N47 C40 -0.6(5) . . . . ?
N48 N47 C40 N50 2.1(6) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C43 C42 C41 N49 175.0(2) . . . . ?
C43 C42 C41 N48 -8.1(4) . . . . ?
C43 C44 C45 C46 0.8(7) . . . . ?
C33 C32 C31 C30 0.7(5) . . . . ?
C27 C22 C19 C17 -157.2(2) . . . . ?
C27 C22 C19 C20 85.2(3) . . . . ?
C27 C22 C19 C21 -34.6(4) . . . . ?
C30 C29 C28 C33 0.5(3) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?
C39 C34 C35 C36 0.1(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C46 N1 C42 C41 -178.4(2) . . . . ?
C46 N1 C42 C43 -1.2(4) . . . . ?
C2 C1 C6 C5 2.7(4) . . . . ?
C35 C34 C39 C38 0.6(5) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 122 electrons were 
found in a volume of 468Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CHCl3] per formula unit 
which account for 116 electrons 
per unit cell.
;
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 -0.714 0.000 0.500 234.3 61.3 '1 CHCl3'
2 -0.087 0.500 0.000 234.3 61.3 '1 CHCl3'

_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
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2392960'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H40 Cu N6 O P2, Cl O4, 1.5(C H Cl3), 0.5[CHCl3]'
_chemical_formula_sum            'C48 H42 Cl7 Cu N6 O5 P2'
_chemical_formula_weight         1156.50
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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                   14.4022(2)
_cell_length_b                   30.4917(5)
_cell_length_c                   24.3287(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.8230(10)
_cell_angle_gamma                90
_cell_volume                     10557.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21268
_cell_measurement_temperature    89.9(3)
_cell_measurement_theta_max      67.8490
_cell_measurement_theta_min      3.4040
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -2 0.1133
2 1 0 0.1003
2 1 -2 0.1039
2 -1 1 0.1076
1 -1 -1 0.1212
0 2 -1 0.0460
0 -1 0 0.0762
0 1 0 0.0305
0 -2 -1 0.0874
0 1 1 0.0420
0 -1 -1 0.0876
0 0 1 0.0481
0 0 -1 0.0881
-1 1 1 0.1160
-2 1 2 0.1175
-2 -1 2 0.1118
0 -2 1 0.0462

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61142
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.520
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_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 -32.00   0.50    6.00    --  -43.63 124.00  56.00  104
  2  ω    -89.00 -57.00   0.50    6.00    --  -43.63 146.00-137.00   64
  3  ω   -110.00 -64.00   0.50    6.00    --  -43.63-146.00 171.00   92
  4  ω     18.00  62.00   0.50    6.00    --   45.19-124.00 -22.00   88
  5  ω     39.00  87.00   0.50    6.00    --   45.19-146.00 171.00   96
  6  ω     61.00  86.00   0.50    6.00    --   45.19 146.00-137.00   50
  7  ω   -138.00-110.00   0.50   30.00    --  -93.31-124.00 -22.00   56
  8  ω   -126.00 -68.00   0.50   30.00    --  -93.31 146.00-137.00  116
  9  ω     95.00 123.00   0.50   30.00    --   94.87 124.00  56.00   56
 10  ω     73.00 126.00   0.50   30.00    --   94.87-146.00 171.00  106
 11  ω   -105.00 -50.00   0.50    6.00    --  -43.63 -43.00  60.00  110
 12  ω    -24.00  25.00   0.50    6.00    --  -43.63  11.00-180.00   98
 13  ω    -26.00  26.00   0.50    6.00    --  -43.63  21.00  60.00  104
 14  ω     78.00 106.00   0.50    6.00    --   45.19  77.00   0.00   56
 15  ω     23.00  51.00   0.50    6.00    --   45.19  77.00   0.00   56
 16  ω     -8.00  26.00   0.50    6.00    --   45.19 -21.00 -30.00   68
 17  ω     53.00 109.00   0.50    6.00    --   45.19  32.00-180.00  112
 18  ω    -19.00  28.00   0.50    6.00    --   45.19 -32.00  30.00   94
 19  ω    -22.00  28.00   0.50    6.00    --   45.19 -21.00-150.00  100
 20  ω   -106.00 -27.00   0.50   30.00    --  -93.31  77.00  90.00  158
 21  ω    -81.00 -50.00   0.50   30.00    --  -93.31  68.00  30.00   62
 22  ω    -54.00 -27.00   0.50   30.00    --  -93.31  50.00-150.00   54
 23  ω   -158.00 -84.00   0.50   30.00    --  -93.31 -50.00 -30.00  148
 24  ω   -156.00 -78.00   0.50   30.00    --  -93.31 -86.00  60.00  156
 25  ω     87.00 121.00   0.50   30.00    --   94.87  33.00 120.00   68
 26  ω     49.00 106.00   0.50   30.00    --   94.87 -96.00 -30.00  114
 27  ω     30.00  57.00   0.50   30.00    --   94.87 -50.00 -30.00   54
 28  ω     29.00  55.00   0.50   30.00    --   94.87 -50.00-120.00   52
 29  ω     29.00  57.00   0.50   30.00    --   94.87 -50.00  30.00   56
 30  ω     31.00  68.00   0.50   30.00    --   94.87 -59.00 -60.00   74
 31  ω     74.00  99.00   0.50   30.00    --   94.87-117.00-180.00   50
 32  ω     30.00  58.00   0.50   30.00    --   94.87-117.00-180.00   56
 33  ω     29.00  56.00   0.50   30.00    --   94.87 -50.00-180.00   54
 34  ω    135.00 163.00   0.50   30.00    --   94.87  25.00 -30.00   56
 35  ω     86.00 120.00   0.50   30.00    --   94.87  25.00 -30.00   68
 36  ω     29.00  56.00   0.50   30.00    --   94.87 -50.00 -90.00   54
 37  ω     35.00  69.00   0.50   30.00    --   94.87 -59.00   0.00   68
 38  ω     76.00 156.00   0.50   30.00    --   94.87  59.00 150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13783
_reflns_number_total             19193
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         19193
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.040
_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)+(0.0482P)²+94.9181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2200
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl10-O7 \\sim Cl10-O7A
 with sigma of 0.02
 Cl1-O6 \\sim Cl1A-O6 \\sim Cl1-O3 \\sim Cl1A-O3 \\sim Cl1-O5 \\sim Cl1A-O5A
\\sim Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
 Cl10-O10 \\sim Cl10-O10A
 with sigma of 0.02
 Cl10-O9 \\sim Cl10-O9A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim O4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O9A \\sim O9 \\sim O7A \\sim O7 \\sim O10A \\sim O10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl1) = Uanis(Cl1A)
Uanis(O5) = Uanis(O5A)
4. Others
 Sof(O9A)=Sof(O10A)=Sof(O7A)=1-FVAR(1)
 Sof(O7)=Sof(O9)=Sof(O10)=FVAR(1)
 Sof(Cl1A)=Sof(O4A)=Sof(O5A)=1-FVAR(2)
 Sof(Cl1)=Sof(O5)=Sof(O4)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C88(H88), C86(H86), C87(H87)
5.b Aromatic/amide H refined with riding coordinates:
 C85(H85), C25(H25), C83(H83), C84(H84), C16(H16), C23(H23), C24(H24),
 C14(H14), C39(H39), C48(H48), C32(H32), C72(H72), C70(H70), C73(H73), C66(H66),
  C31(H31), C29(H29), C52(H52), C49(H49), C2(H2), C74(H74), C38(H38), C28(H28),
 C8(H8), C12(H12), C60(H60), C02L(H02L), C64(H64), C50(H50), C6(H6), C54(H54),
 C68(H68), C15(H15), C51(H51), C67(H67), C69(H69), C37(H37), C11(H11), C61(H61),
  C35(H35), C30(H30), C62(H62), C46(H46), C9(H9), C42(H42), C36(H36), C58(H58),
 C3(H3), C63(H63), C10(H10), C56(H56), C57(H57), C92(H92), C55(H55), C5(H5),
 C4(H4)
5.c Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C44(H44A,H44B,H44C), C20(H20A,H20B,
 H20C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C90(H90A,H90B,H90C), C94(H94A,
 H94B,H94C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.55210(6) 0.65126(3) 0.77291(4) 0.0342(2) Uani 1 1 d . . . . .
Cu2 Cu 0.04911(6) 0.80002(3) 0.76163(4) 0.0324(2) Uani 1 1 d . . . . .
P3 P 0.05159(11) 0.76320(5) 0.84043(7) 0.0311(3) Uani 1 1 d . . . . .
P2 P 0.55786(12) 0.67759(6) 0.85881(7) 0.0344(4) Uani 1 1 d . . . . .
P4 P 0.02819(11) 0.87379(5) 0.76311(7) 0.0315(4) Uani 1 1 d . . . . .
P1 P 0.53523(12) 0.57710(6) 0.76272(7) 0.0332(4) Uani 1 1 d . . . . .
Cl10 Cl 0.02978(13) 0.66553(7) 0.61243(8) 0.0522(5) Uani 1 1 d D . . . .
Cl8 Cl 0.15263(13) 0.67999(6) 1.01626(8) 0.0477(4) Uani 1 1 d . . . . .
Cl9 Cl 0.08655(14) 0.59058(7) 1.01875(9) 0.0570(5) Uani 1 1 d . . . . .
Cl7 Cl 0.24291(16) 0.61901(7) 1.09826(10) 0.0652(6) Uani 1 1 d . . . . .
Cl14 Cl 0.08441(15) 0.53629(8) 0.53351(9) 0.0644(6) Uani 1 1 d . . . . .
Cl1 Cl 0.54027(17) 0.79827(8) 0.65721(11) 0.0470(6) Uani 0.795(4) 1 d D . P A 1
Cl2 Cl 0.86616(18) 0.51206(10) 0.59885(10) 0.0782(7) Uani 1 1 d . . . . .
Cl4 Cl 0.85762(18) 0.55027(12) 0.70537(12) 0.0967(10) Uani 1 1 d . . . . .
Cl13 Cl 0.2061(2) 0.58950(10) 0.47685(13) 0.0981(10) Uani 1 1 d . . . . .
Cl3 Cl 1.02603(19) 0.50930(12) 0.68558(13) 0.0993(10) Uani 1 1 d . . . . .
Cl12 Cl 0.2532(2) 0.57222(11) 0.59445(16) 0.1161(13) Uani 1 1 d . . . . .
O2 O 0.1192(3) 0.84942(14) 0.87404(17) 0.0303(9) Uani 1 1 d . . . . .
O1 O 0.6200(3) 0.58814(14) 0.87857(18) 0.0329(10) Uani 1 1 d . . . . .
O6 O 0.4958(3) 0.77000(18) 0.6904(2) 0.0524(13) Uani 1 1 d D . . . .
N4 N -0.0278(4) 0.78278(18) 0.6862(2) 0.0344(12) Uani 1 1 d . . . . .
N11 N -0.1202(4) 0.77916(19) 0.6737(2) 0.0361(12) Uani 1 1 d . . . . .
N12 N 0.1174(4) 0.78570(18) 0.6579(2) 0.0358(12) Uani 1 1 d . . . . .
N5 N 0.5949(4) 0.67954(19) 0.6670(2) 0.0373(13) Uani 1 1 d . . . . .
N2 N 0.4589(4) 0.67365(18) 0.7053(2) 0.0361(12) Uani 1 1 d . . . . .
N3 N 0.1529(4) 0.78910(18) 0.7135(2) 0.0377(13) Uani 1 1 d . . . . .
N1 N 0.6400(4) 0.67295(19) 0.7199(2) 0.0376(13) Uani 1 1 d . . . . .
N8 N 0.3650(4) 0.67623(19) 0.7000(3) 0.0416(14) Uani 1 1 d . . . . .
O8 O 0.0605(4) 0.6731(2) 0.5597(2) 0.0628(15) Uani 1 1 d . . . . .
O3 O 0.5650(5) 0.83949(18) 0.6859(3) 0.0700(17) Uani 1 1 d D . . . .
N6 N 0.4525(4) 0.6875(2) 0.6088(2) 0.0477(15) Uani 1 1 d . . . . .
N9 N -0.0149(4) 0.7858(2) 0.5901(2) 0.0480(15) Uani 1 1 d . . . . .
N10 N -0.1075(5) 0.7821(2) 0.5779(2) 0.0509(16) Uani 1 1 d . . . . .
C80 C 0.2603(4) 0.8322(2) 0.9365(2) 0.0317(14) Uani 1 1 d . . . . .
C47 C 0.0471(4) 0.7038(2) 0.8340(2) 0.0304(13) Uani 1 1 d . . . . .
C76 C 0.1617(4) 0.8866(2) 0.8563(3) 0.0332(14) Uani 1 1 d . . . . .
O5 O 0.6273(5) 0.7807(5) 0.6447(5) 0.076(3) Uani 0.795(4) 1 d D . P A 1
C81 C 0.1807(4) 0.8184(2) 0.9010(3) 0.0299(13) Uani 1 1 d . . . . .
O7 O 0.0913(5) 0.6912(2) 0.6526(3) 0.049(2) Uani 0.762(14) 1 d D U P B 1
C18 C 0.6628(4) 0.5537(2) 0.8549(3) 0.0329(14) Uani 1 1 d . . . . .
C018 C 0.6833(5) 0.6166(2) 0.9103(3) 0.0350(14) Uani 1 1 d . . . . .
C85 C 0.3188(5) 0.7992(2) 0.9618(3) 0.0366(15) Uani 1 1 d . . . . .
H85 H 0.3738 0.8070 0.9866 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5538(4) 0.7365(2) 0.8676(3) 0.0350(15) Uani 1 1 d . . . . .
C89 C 0.0217(5) 0.7841(2) 0.6433(3) 0.0372(15) Uani 1 1 d . . . . .
C25 C 0.7292(5) 0.6895(2) 0.9337(3) 0.0354(15) Uani 1 1 d . . . . .
H25 H 0.7187 0.7202 0.9311 0.042 Uiso 1 1 calc R U . . .
C83 C 0.2188(4) 0.7430(2) 0.9161(3) 0.0329(14) Uani 1 1 d . . . . .
H83 H 0.2054 0.7128 0.9095 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6274(4) 0.5432(2) 0.8005(3) 0.0341(14) Uani 1 1 d . . . . .
C84 C 0.2985(5) 0.7553(2) 0.9515(3) 0.0357(15) Uani 1 1 d . . . . .
H84 H 0.3399 0.7334 0.9690 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7403(4) 0.5329(2) 0.8863(3) 0.0338(14) Uani 1 1 d . . . . .
C16 C 0.7810(4) 0.4995(2) 0.8598(3) 0.0365(15) Uani 1 1 d . . . . .
H16 H 0.8340 0.4846 0.8793 0.044 Uiso 1 1 calc R U . . .
N7 N 0.3590(5) 0.6898(2) 0.6028(2) 0.0498(16) Uani 1 1 d . . . . .
C75 C 0.2399(4) 0.9040(2) 0.8899(3) 0.0322(14) Uani 1 1 d . . . . .
C71 C 0.1222(4) 0.9039(2) 0.8057(3) 0.0330(14) Uani 1 1 d . . . . .
C23 C 0.8271(5) 0.6290(2) 0.9702(3) 0.0376(15) Uani 1 1 d . . . . .
H23 H 0.8824 0.6186 0.9928 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8109(5) 0.6733(2) 0.9656(3) 0.0394(16) Uani 1 1 d . . . . .
H24 H 0.8558 0.6931 0.9844 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4610(4) 0.6569(2) 0.8915(3) 0.0333(14) Uani 1 1 d . . . . .
C82 C 0.1574(4) 0.7749(2) 0.8897(3) 0.0322(14) Uani 1 1 d . . . . .
C22 C 0.7635(5) 0.5991(2) 0.9422(3) 0.0365(15) Uani 1 1 d . . . . .
C65 C 0.0247(4) 0.8980(2) 0.6941(3) 0.0345(14) Uani 1 1 d . . . . .
C14 C 0.6708(5) 0.5086(2) 0.7767(3) 0.0363(15) Uani 1 1 d . . . . .
H14 H 0.6472 0.4998 0.7397 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3746(5) 0.6514(2) 0.8573(3) 0.0371(15) Uani 1 1 d . . . . .
H39 H 0.3679 0.6585 0.8189 0.044 Uiso 1 1 calc R U . . .
C77 C 0.2758(5) 0.8815(2) 0.9450(3) 0.0348(14) Uani 1 1 d . . . . .
C48 C 0.0687(5) 0.6850(2) 0.7854(3) 0.0366(15) Uani 1 1 d . . . . .
H48 H 0.0889 0.7031 0.7578 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5453(5) 0.7569(2) 0.9181(3) 0.0387(15) Uani 1 1 d . . . . .
H32 H 0.5408 0.7396 0.9500 0.046 Uiso 1 1 calc R U . . .
C72 C 0.1629(5) 0.9422(2) 0.7887(3) 0.0367(15) Uani 1 1 d . . . . .
H72 H 0.1371 0.9556 0.7545 0.044 Uiso 1 1 calc R U . . .
C70 C 0.1007(5) 0.8898(2) 0.6661(3) 0.0396(16) Uani 1 1 d . . . . .
H70 H 0.1534 0.8739 0.6840 0.047 Uiso 1 1 calc R U . . .
C73 C 0.2397(5) 0.9608(2) 0.8207(3) 0.0383(15) Uani 1 1 d . . . . .
H73 H 0.2661 0.9870 0.8086 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4245(5) 0.5575(2) 0.7814(3) 0.0348(14) Uani 1 1 d . . . . .
C41 C 0.7314(5) 0.6734(2) 0.7171(3) 0.0407(16) Uani 1 1 d . . . . .
C59 C -0.0799(5) 0.8915(2) 0.7864(2) 0.0337(14) Uani 1 1 d . . . . .
C66 C -0.0512(5) 0.9214(2) 0.6667(3) 0.0388(15) Uani 1 1 d . . . . .
H66 H -0.1035 0.9270 0.6852 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4978(5) 0.6808(2) 0.6590(3) 0.0366(15) Uani 1 1 d . . . . .
C31 C 0.5435(5) 0.8021(2) 0.9219(3) 0.0436(17) Uani 1 1 d . . . . .
H31 H 0.5406 0.8157 0.9567 0.052 Uiso 1 1 calc R U . . .
C91 C 0.2450(5) 0.7908(2) 0.7169(3) 0.0429(17) Uani 1 1 d . . . . .
C29 C 0.5521(5) 0.8081(2) 0.8248(3) 0.0402(16) Uani 1 1 d . . . . .
H29 H 0.5536 0.8256 0.7926 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5330(5) 0.5585(2) 0.6910(3) 0.0370(15) Uani 1 1 d . . . . .
C52 C 0.0174(5) 0.6763(2) 0.8739(3) 0.0385(16) Uani 1 1 d . . . . .
H52 H 0.0015 0.6886 0.9071 0.046 Uiso 1 1 calc R U . . .
C49 C 0.0611(5) 0.6402(2) 0.7769(3) 0.0405(16) Uani 1 1 d . . . . .
H49 H 0.0749 0.6279 0.7432 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6632(4) 0.6609(2) 0.9056(3) 0.0342(14) Uani 1 1 d . . . . .
C2 C 0.6069(5) 0.5732(2) 0.6637(3) 0.0447(17) Uani 1 1 d . . . . .
H2 H 0.6543 0.5917 0.6828 0.054 Uiso 1 1 calc R U . . .
C74 C 0.2789(5) 0.9417(2) 0.8706(3) 0.0374(15) Uani 1 1 d . . . . .
H74 H 0.3330 0.9544 0.8919 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2980(5) 0.6353(2) 0.8804(3) 0.0420(17) Uani 1 1 d . . . . .
H38 H 0.2391 0.6314 0.8573 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6591(5) 0.6842(2) 0.6296(3) 0.0418(17) Uani 1 1 d . . . . .
C28 C 0.5563(5) 0.7634(2) 0.8216(3) 0.0394(16) Uani 1 1 d . . . . .
H28 H 0.5610 0.7503 0.7867 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3411(5) 0.5726(2) 0.7509(3) 0.0387(15) Uani 1 1 d . . . . .
H8 H 0.3429 0.5918 0.7203 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4211(5) 0.5303(2) 0.8271(3) 0.0372(15) Uani 1 1 d . . . . .
H12 H 0.4774 0.5199 0.8487 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7732(5) 0.5491(2) 0.9447(3) 0.0367(15) Uani 1 1 d . . . . .
C60 C -0.1648(5) 0.8731(2) 0.7599(3) 0.0394(16) Uani 1 1 d . . . . .
H60 H -0.1643 0.8529 0.7302 0.047 Uiso 1 1 calc R U . . .
C53 C -0.0408(5) 0.7768(2) 0.8804(3) 0.0346(14) Uani 1 1 d . . . . .
C02L C -0.1560(5) 0.7774(2) 0.6203(3) 0.0428(17) Uani 1 1 d . . . . .
H02L H -0.2217 0.7725 0.6113 0.051 Uiso 1 1 calc R U . . .
C64 C -0.0825(5) 0.9210(2) 0.8296(3) 0.0401(16) Uani 1 1 d . . . . .
H64 H -0.0258 0.9338 0.8477 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0337(5) 0.6134(2) 0.8172(3) 0.0401(16) Uani 1 1 d . . . . .
H50 H 0.0304 0.5825 0.8119 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4640(5) 0.5318(2) 0.6612(3) 0.0411(16) Uani 1 1 d . . . . .
H6 H 0.4131 0.5217 0.6785 0.049 Uiso 1 1 calc R U . . .
C78 C 0.2147(5) 0.8976(2) 0.9883(3) 0.0427(17) Uani 1 1 d . . . . .
H78A H 0.1484 0.8913 0.9747 0.064 Uiso 1 1 calc R U . . .
H78B H 0.2232 0.9293 0.9939 0.064 Uiso 1 1 calc R U . . .
H78C H 0.2339 0.8823 1.0237 0.064 Uiso 1 1 calc R U . . .
C54 C -0.1291(5) 0.7875(2) 0.8524(3) 0.0433(17) Uani 1 1 d . . . . .
H54 H -0.1409 0.7867 0.8129 0.052 Uiso 1 1 calc R U . . .
C68 C 0.0232(5) 0.9279(2) 0.5857(3) 0.0433(17) Uani 1 1 d . . . . .
H68 H 0.0222 0.9377 0.5486 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7472(5) 0.4869(2) 0.8056(3) 0.0396(16) Uani 1 1 d . . . . .
H15 H 0.7762 0.4636 0.7887 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0110(5) 0.6317(2) 0.8655(3) 0.0415(16) Uani 1 1 d . . . . .
H51 H -0.0092 0.6134 0.8930 0.050 Uiso 1 1 calc R U . . .
C67 C -0.0525(5) 0.9367(2) 0.6132(3) 0.0411(16) Uani 1 1 d . . . . .
H67 H -0.1047 0.9531 0.5954 0.049 Uiso 1 1 calc R U . . .
C69 C 0.0996(5) 0.9049(2) 0.6121(3) 0.0407(16) Uani 1 1 d . . . . .
H69 H 0.1516 0.8994 0.5933 0.049 Uiso 1 1 calc R U . . .
O9 O 0.0339(10) 0.6216(3) 0.6257(5) 0.075(4) Uani 0.762(14) 1 d D U P B 1
C37 C 0.3067(5) 0.6252(2) 0.9356(3) 0.0432(17) Uani 1 1 d . . . . .
H37 H 0.2545 0.6139 0.9506 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3337(5) 0.5184(3) 0.8406(3) 0.0484(19) Uani 1 1 d . . . . .
H11 H 0.3309 0.5000 0.8718 0.058 Uiso 1 1 calc R U . . .
C61 C -0.2499(5) 0.8846(2) 0.7772(3) 0.0465(18) Uani 1 1 d . . . . .
H61 H -0.3071 0.8721 0.7594 0.056 Uiso 1 1 calc R U . . .
C93 C 0.1904(5) 0.7848(3) 0.6264(3) 0.0427(17) Uani 1 1 d . . . . .
C79 C 0.3785(5) 0.8930(2) 0.9669(3) 0.0436(17) Uani 1 1 d . . . . .
H79A H 0.3984 0.8778 1.0022 0.065 Uiso 1 1 calc R U . . .
H79B H 0.3843 0.9248 0.9727 0.065 Uiso 1 1 calc R U . . .
H79C H 0.4183 0.8839 0.9397 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4689(5) 0.6469(2) 0.9481(3) 0.0386(15) Uani 1 1 d . . . . .
H35 H 0.5273 0.6508 0.9717 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5458(5) 0.8276(2) 0.8751(3) 0.0445(17) Uani 1 1 d . . . . .
H30 H 0.5431 0.8587 0.8777 0.053 Uiso 1 1 calc R U . . .
C62 C -0.2506(5) 0.9142(3) 0.8203(3) 0.0501(19) Uani 1 1 d . . . . .
H62 H -0.3084 0.9223 0.8318 0.060 Uiso 1 1 calc R U . . .
C46 C 0.3205(5) 0.6848(3) 0.6494(3) 0.0452(17) Uani 1 1 d . . . . .
H46 H 0.2542 0.6876 0.6456 0.054 Uiso 1 1 calc R U . . .
C44 C 0.6323(6) 0.6931(3) 0.5694(3) 0.0513(19) Uani 1 1 d . . . . .
H44A H 0.6035 0.7222 0.5643 0.077 Uiso 1 1 calc R U . . .
H44B H 0.5871 0.6709 0.5530 0.077 Uiso 1 1 calc R U . . .
H44C H 0.6883 0.6920 0.5512 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2553(5) 0.5599(2) 0.7648(3) 0.0472(18) Uani 1 1 d . . . . .
H9 H 0.1986 0.5698 0.7433 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8730(5) 0.5348(2) 0.9677(3) 0.0454(17) Uani 1 1 d . . . . .
H20A H 0.8899 0.5458 1.0058 0.068 Uiso 1 1 calc R U . . .
H20B H 0.9167 0.5467 0.9444 0.068 Uiso 1 1 calc R U . . .
H20C H 0.8766 0.5027 0.9678 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7439(5) 0.6796(2) 0.6611(3) 0.0469(18) Uani 1 1 d . . . . .
H42 H 0.8026 0.6805 0.6479 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3921(5) 0.6314(2) 0.9697(3) 0.0436(17) Uani 1 1 d . . . . .
H36 H 0.3978 0.6250 1.0082 0.052 Uiso 1 1 calc R U . . .
C58 C -0.0262(5) 0.7784(3) 0.9385(3) 0.0450(17) Uani 1 1 d . . . . .
H58 H 0.0339 0.7713 0.9584 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6109(6) 0.5608(3) 0.6096(3) 0.0484(18) Uani 1 1 d . . . . .
H3 H 0.6616 0.5704 0.5918 0.058 Uiso 1 1 calc R U . . .
C63 C -0.1676(6) 0.9319(3) 0.8465(3) 0.051(2) Uani 1 1 d . . . . .
H63 H -0.1684 0.9519 0.8765 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2524(5) 0.5327(3) 0.8099(4) 0.0497(19) Uani 1 1 d . . . . .
H10 H 0.1935 0.5241 0.8195 0.060 Uiso 1 1 calc R U . . .
C56 C -0.1840(5) 0.8012(3) 0.9390(4) 0.052(2) Uani 1 1 d . . . . .
H56 H -0.2325 0.8101 0.9590 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8014(5) 0.6674(3) 0.7685(4) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.8384 0.6408 0.7649 0.082 Uiso 1 1 calc R U . . .
H40B H 0.7685 0.6644 0.8007 0.082 Uiso 1 1 calc R U . . .
H40C H 0.8433 0.6928 0.7737 0.082 Uiso 1 1 calc R U . . .
C88 C 0.1364(5) 0.6349(3) 1.0591(3) 0.0454(17) Uani 1 1 d . . . . .
H88 H 0.0924 0.6437 1.0852 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7064(5) 0.5307(2) 0.9831(3) 0.0428(17) Uani 1 1 d . . . . .
H21A H 0.7131 0.4988 0.9855 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6413 0.5381 0.9677 0.064 Uiso 1 1 calc R U . . .
H21C H 0.7223 0.5435 1.0203 0.064 Uiso 1 1 calc R U . . .
C57 C -0.0972(6) 0.7901(3) 0.9675(4) 0.054(2) Uani 1 1 d . . . . .
H57 H -0.0863 0.7906 1.0070 0.065 Uiso 1 1 calc R U . . .
C92 C 0.2702(5) 0.7885(3) 0.6629(3) 0.0473(18) Uani 1 1 d . . . . .
H92 H 0.3322 0.7894 0.6541 0.057 Uiso 1 1 calc R U . . .
C55 C -0.2012(5) 0.7995(3) 0.8822(4) 0.050(2) Uani 1 1 d . . . . .
H55 H -0.2619 0.8064 0.8629 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4688(6) 0.5203(3) 0.6080(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.4214 0.5020 0.5886 0.063 Uiso 1 1 calc R U . . .
C90 C 0.3062(5) 0.7943(3) 0.7719(3) 0.054(2) Uani 1 1 d . . . . .
H90A H 0.3529 0.7707 0.7756 0.082 Uiso 1 1 calc R U . . .
H90B H 0.2677 0.7918 0.8017 0.082 Uiso 1 1 calc R U . . .
H90C H 0.3384 0.8228 0.7747 0.082 Uiso 1 1 calc R U . . .
C94 C 0.1765(6) 0.7788(3) 0.5649(3) 0.060(2) Uani 1 1 d . . . . .
H94A H 0.1420 0.7515 0.5551 0.090 Uiso 1 1 calc R U . . .
H94B H 0.2377 0.7774 0.5521 0.090 Uiso 1 1 calc R U . . .
H94C H 0.1405 0.8036 0.5469 0.090 Uiso 1 1 calc R U . . .
O4 O 0.4801(6) 0.8075(4) 0.6071(3) 0.095(3) Uani 0.795(4) 1 d D . P A 1
C4 C 0.5417(6) 0.5347(3) 0.5812(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.5438 0.5266 0.5437 0.068 Uiso 1 1 calc R U . . .
C86 C 0.1633(6) 0.5808(3) 0.5401(4) 0.059(2) Uani 1 1 d . . . . .
H86 H 0.1282 0.6076 0.5486 0.071 Uiso 1 1 calc R U . . .
C87 C 0.9299(6) 0.5398(3) 0.6553(4) 0.057(2) Uani 1 1 d . . . . .
H87 H 0.9525 0.5684 0.6420 0.068 Uiso 1 1 calc R U . . .
O10 O -0.0607(6) 0.6858(4) 0.6084(5) 0.090(4) Uani 0.762(14) 1 d D U P B 1
O9A O -0.0615(13) 0.6444(11) 0.6022(10) 0.070(10) Uani 0.238(14) 1 d D U P B 2
O10A O 0.007(3) 0.6938(8) 0.6542(10) 0.083(12) Uani 0.238(14) 1 d D U P B 2
O7A O 0.0825(16) 0.6281(8) 0.6392(13) 0.048(7) Uani 0.238(14) 1 d D U P B 2
Cl1A Cl 0.5880(6) 0.7956(3) 0.6825(4) 0.0470(6) Uani 0.205(4) 1 d D . P A 2
O4A O 0.6665(13) 0.7824(9) 0.7221(9) 0.050(7) Uani 0.205(4) 1 d D . P A 2
O5A O 0.597(3) 0.779(2) 0.6279(15) 0.076(3) Uani 0.205(4) 1 d D . P A 2


_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 P2 2.2284(19) . ?
Cu1 P1 2.284(2) . ?
Cu1 N2 2.073(6) . ?
Cu1 N1 2.050(6) . ?
Cu2 P3 2.2170(18) . ?
Cu2 P4 2.2707(19) . ?
Cu2 N4 2.060(5) . ?
Cu2 N3 2.063(6) . ?
P3 C47 1.818(7) . ?
P3 C82 1.825(7) . ?
P3 C53 1.813(7) . ?
P2 C33 1.811(7) . ?
P2 C34 1.822(7) . ?
P2 C26 1.824(7) . ?
P4 C71 1.822(7) . ?
P4 C65 1.826(7) . ?
P4 C59 1.818(7) . ?
P1 C13 1.817(7) . ?
P1 C7 1.824(7) . ?
P1 C1 1.829(7) . ?
Cl10 O8 1.439(6) . ?
Cl10 O7 1.444(7) . ?
Cl10 O9 1.378(9) . ?
Cl10 O10 1.433(8) . ?
Cl10 O9A 1.452(18) . ?
Cl10 O10A 1.407(17) . ?
Cl10 O7A 1.468(18) . ?
Cl8 C88 1.764(8) . ?
Cl9 C88 1.757(8) . ?
Cl7 C88 1.745(8) . ?
Cl14 C86 1.761(9) . ?
Cl1 O6 1.401(5) . ?
Cl1 O3 1.455(6) . ?
Cl1 O5 1.438(8) . ?
Cl1 O4 1.411(7) . ?
Cl2 C87 1.749(9) . ?
Cl4 C87 1.748(9) . ?
Cl13 C86 1.764(9) . ?
Cl3 C87 1.736(9) . ?
Cl12 C86 1.722(9) . ?
O2 C76 1.388(7) . ?
O2 C81 1.389(7) . ?
O1 C18 1.387(7) . ?
O1 C018 1.401(7) . ?
O6 Cl1A 1.577(9) . ?
N4 N11 1.323(7) . ?
N4 C89 1.353(8) . ?
N11 C02L 1.324(9) . ?
N12 N3 1.373(8) . ?
N12 C89 1.371(8) . ?
N12 C93 1.393(8) . ?
N5 N1 1.366(8) . ?
N5 C45 1.383(9) . ?
N5 C43 1.400(8) . ?
N2 N8 1.341(8) . ?
N2 C45 1.349(8) . ?
N3 C91 1.316(9) . ?
N1 C41 1.328(8) . ?
N8 C46 1.323(9) . ?
O3 Cl1A 1.384(9) . ?
N6 N7 1.334(9) . ?
N6 C45 1.309(9) . ?
N9 N10 1.327(9) . ?
N9 C89 1.322(9) . ?
N10 C02L 1.340(9) . ?
C80 C81 1.391(9) . ?
C80 C85 1.394(9) . ?
C80 C77 1.528(9) . ?
C47 C48 1.391(9) . ?
C47 C52 1.397(9) . ?
C76 C75 1.392(9) . ?
C76 C71 1.379(9) . ?
C81 C82 1.384(9) . ?
C18 C13 1.380(9) . ?
C18 C17 1.403(9) . ?
C018 C22 1.395(9) . ?
C018 C26 1.384(9) . ?
C85 H85 0.9500 . ?
C85 C84 1.386(9) . ?
C33 C32 1.399(9) . ?
C33 C28 1.393(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.398(9) . ?
C25 C26 1.390(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(9) . ?
C83 C82 1.403(9) . ?
C13 C14 1.396(9) . ?
C84 H84 0.9500 . ?
C17 C16 1.385(9) . ?
C17 C19 1.512(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(10) . ?
N7 C46 1.345(9) . ?
C75 C77 1.523(9) . ?
C75 C74 1.392(9) . ?
C71 C72 1.398(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(10) . ?
C23 C22 1.394(9) . ?
C24 H24 0.9500 . ?
C34 C39 1.396(9) . ?
C34 C35 1.396(9) . ?
C22 C19 1.531(9) . ?
C65 C70 1.398(9) . ?
C65 C66 1.388(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.402(10) . ?
C77 C78 1.552(9) . ?
C77 C79 1.534(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.389(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(10) . ?
C7 C8 1.392(9) . ?
C7 C12 1.394(9) . ?
C41 C42 1.415(10) . ?
C41 C40 1.492(10) . ?
C59 C60 1.409(9) . ?
C59 C64 1.388(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(11) . ?
C91 C92 1.419(11) . ?
C91 C90 1.490(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.367(10) . ?
C29 C30 1.376(10) . ?
C1 C2 1.412(9) . ?
C1 C6 1.398(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.378(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(10) . ?
C74 H74 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.364(10) . ?
C43 C44 1.481(10) . ?
C43 C42 1.346(11) . ?
C28 H28 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.385(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(10) . ?
C19 C20 1.524(9) . ?
C19 C21 1.545(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.400(10) . ?
C53 C54 1.387(9) . ?
C53 C58 1.397(10) . ?
C02L H02L 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.392(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.354(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.403(10) . ?
C68 H68 0.9500 . ?
C68 C67 1.391(10) . ?
C68 C69 1.377(10) . ?
C15 H15 0.9500 . ?
C51 H51 0.9500 . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.387(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.362(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(11) . ?
C93 C92 1.345(10) . ?
C93 C94 1.491(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(10) . ?
C30 H30 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.376(11) . ?
C46 H46 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42 0.9500 . ?
C36 H36 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.375(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(11) . ?
C63 H63 0.9500 . ?
C10 H10 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.375(11) . ?
C56 C55 1.366(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C88 H88 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C57 H57 0.9500 . ?
C92 H92 0.9500 . ?
C55 H55 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.390(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C4 H4 0.9500 . ?
C86 H86 1.0000 . ?
C87 H87 1.0000 . ?
Cl1A O4A 1.425(13) . ?
Cl1A O5A 1.442(15) . ?

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
P2 Cu1 P1 116.52(7) . . ?
N2 Cu1 P2 123.53(16) . . ?
N2 Cu1 P1 101.23(16) . . ?
N1 Cu1 P2 122.39(17) . . ?
N1 Cu1 P1 108.47(17) . . ?
N1 Cu1 N2 77.4(2) . . ?
P3 Cu2 P4 118.20(7) . . ?
N4 Cu2 P3 125.15(16) . . ?
N4 Cu2 P4 102.26(16) . . ?
N4 Cu2 N3 77.9(2) . . ?
N3 Cu2 P3 119.50(17) . . ?
N3 Cu2 P4 106.16(17) . . ?
C47 P3 Cu2 115.7(2) . . ?
C47 P3 C82 105.5(3) . . ?
C82 P3 Cu2 111.7(2) . . ?
C53 P3 Cu2 115.6(2) . . ?
C53 P3 C47 104.8(3) . . ?
C53 P3 C82 102.1(3) . . ?
C33 P2 Cu1 118.1(2) . . ?
C33 P2 C34 104.5(3) . . ?
C33 P2 C26 104.0(3) . . ?
C34 P2 Cu1 111.4(2) . . ?
C34 P2 C26 104.5(3) . . ?
C26 P2 Cu1 113.1(2) . . ?
C71 P4 Cu2 114.8(2) . . ?
C71 P4 C65 103.4(3) . . ?
C65 P4 Cu2 111.8(2) . . ?
C59 P4 Cu2 114.9(2) . . ?
C59 P4 C71 105.7(3) . . ?
C59 P4 C65 105.2(3) . . ?
C13 P1 Cu1 116.8(2) . . ?
C13 P1 C7 106.6(3) . . ?
C13 P1 C1 102.2(3) . . ?
C7 P1 Cu1 112.3(2) . . ?
C7 P1 C1 104.4(3) . . ?
C1 P1 Cu1 113.3(2) . . ?
O8 Cl10 O7 106.0(4) . . ?
O8 Cl10 O9A 108.2(9) . . ?
O8 Cl10 O7A 108.2(12) . . ?
O9 Cl10 O8 111.0(5) . . ?
O9 Cl10 O7 111.6(6) . . ?
O9 Cl10 O10 116.3(7) . . ?
O10 Cl10 O8 105.7(5) . . ?
O10 Cl10 O7 105.7(6) . . ?
O9A Cl10 O7A 97.1(15) . . ?
O10A Cl10 O8 133.0(13) . . ?
O10A Cl10 O9A 95.4(19) . . ?
O10A Cl10 O7A 108.4(17) . . ?
O6 Cl1 O3 110.8(4) . . ?
O6 Cl1 O5 112.5(7) . . ?
O6 Cl1 O4 110.2(4) . . ?
O5 Cl1 O3 105.4(6) . . ?
O4 Cl1 O3 108.3(6) . . ?
O4 Cl1 O5 109.4(7) . . ?
C76 O2 C81 115.0(5) . . ?
C18 O1 C018 113.8(5) . . ?
N11 N4 Cu2 127.6(4) . . ?
N11 N4 C89 117.1(5) . . ?
C89 N4 Cu2 113.8(4) . . ?
N4 N11 C02L 117.1(6) . . ?
N3 N12 C93 110.2(5) . . ?
C89 N12 N3 117.7(5) . . ?
C89 N12 C93 132.1(6) . . ?
N1 N5 C45 117.5(5) . . ?
N1 N5 C43 111.2(6) . . ?
C45 N5 C43 131.4(6) . . ?
N8 N2 Cu1 128.0(4) . . ?
N8 N2 C45 116.9(6) . . ?
C45 N2 Cu1 114.5(4) . . ?
N12 N3 Cu2 112.2(4) . . ?
C91 N3 Cu2 140.1(5) . . ?
C91 N3 N12 106.6(6) . . ?
N5 N1 Cu1 113.0(4) . . ?
C41 N1 Cu1 138.4(5) . . ?
C41 N1 N5 106.4(6) . . ?
C46 N8 N2 115.9(6) . . ?
C45 N6 N7 117.4(6) . . ?
C89 N9 N10 116.8(6) . . ?
N9 N10 C02L 117.6(6) . . ?
C81 C80 C85 116.2(6) . . ?
C81 C80 C77 118.1(6) . . ?
C85 C80 C77 125.7(6) . . ?
C48 C47 P3 118.4(5) . . ?
C48 C47 C52 118.3(6) . . ?
C52 C47 P3 123.2(5) . . ?
O2 C76 C75 118.9(6) . . ?
C71 C76 O2 116.7(6) . . ?
C71 C76 C75 124.4(6) . . ?
O2 C81 C80 119.5(6) . . ?
C82 C81 O2 116.2(6) . . ?
C82 C81 C80 124.3(6) . . ?
O1 C18 C17 118.9(6) . . ?
C13 C18 O1 116.8(6) . . ?
C13 C18 C17 124.2(6) . . ?
C22 C018 O1 119.0(6) . . ?
C26 C018 O1 116.6(6) . . ?
C26 C018 C22 124.4(6) . . ?
C80 C85 H85 119.3 . . ?
C84 C85 C80 121.4(6) . . ?
C84 C85 H85 119.3 . . ?
C32 C33 P2 123.6(5) . . ?
C28 C33 P2 119.0(5) . . ?
C28 C33 C32 117.3(7) . . ?
N4 C89 N12 115.4(6) . . ?
N9 C89 N4 125.4(6) . . ?
N9 C89 N12 119.1(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(6) . . ?
C84 C83 H83 119.9 . . ?
C84 C83 C82 120.3(6) . . ?
C82 C83 H83 119.9 . . ?
C18 C13 P1 119.1(5) . . ?
C18 C13 C14 116.7(6) . . ?
C14 C13 P1 123.9(5) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 C85 120.6(6) . . ?
C83 C84 H84 119.7 . . ?
C18 C17 C19 118.2(6) . . ?
C16 C17 C18 116.0(6) . . ?
C16 C17 C19 125.8(6) . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C15 122.3(6) . . ?
C15 C16 H16 118.9 . . ?
N6 N7 C46 116.2(6) . . ?
C76 C75 C77 118.7(6) . . ?
C76 C75 C74 116.6(6) . . ?
C74 C75 C77 124.6(6) . . ?
C76 C71 P4 118.9(5) . . ?
C76 C71 C72 116.7(6) . . ?
C72 C71 P4 124.2(5) . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 120.9(6) . . ?
C22 C23 H23 119.5 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C39 C34 P2 116.9(5) . . ?
C35 C34 P2 123.6(5) . . ?
C35 C34 C39 119.5(6) . . ?
C81 C82 P3 118.0(5) . . ?
C81 C82 C83 117.3(6) . . ?
C83 C82 P3 124.7(5) . . ?
C018 C22 C19 117.7(6) . . ?
C23 C22 C018 116.6(6) . . ?
C23 C22 C19 125.7(6) . . ?
C70 C65 P4 117.6(5) . . ?
C66 C65 P4 123.9(5) . . ?
C66 C65 C70 118.3(6) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14 119.2 . . ?
C34 C39 H39 120.4 . . ?
C34 C39 C38 119.1(6) . . ?
C38 C39 H39 120.4 . . ?
C80 C77 C78 108.5(5) . . ?
C80 C77 C79 112.7(6) . . ?
C75 C77 C80 107.4(5) . . ?
C75 C77 C78 107.7(5) . . ?
C75 C77 C79 112.4(6) . . ?
C79 C77 C78 108.0(6) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 121.0(6) . . ?
C73 C72 H72 119.5 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.4(6) . . ?
C74 C73 H73 119.8 . . ?
C8 C7 P1 118.3(5) . . ?
C8 C7 C12 119.4(6) . . ?
C12 C7 P1 122.2(5) . . ?
N1 C41 C42 108.9(6) . . ?
N1 C41 C40 120.2(7) . . ?
C42 C41 C40 130.8(7) . . ?
C60 C59 P4 117.6(5) . . ?
C64 C59 P4 123.5(5) . . ?
C64 C59 C60 118.8(6) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(6) . . ?
C67 C66 H66 119.2 . . ?
N2 C45 N5 114.7(6) . . ?
N6 C45 N5 118.9(6) . . ?
N6 C45 N2 126.3(6) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.1(7) . . ?
C30 C31 H31 119.9 . . ?
N3 C91 C92 109.7(6) . . ?
N3 C91 C90 120.8(7) . . ?
C92 C91 C90 129.4(7) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C2 C1 P1 116.5(5) . . ?
C6 C1 P1 125.6(5) . . ?
C6 C1 C2 117.8(6) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.8(6) . . ?
C51 C52 H52 119.6 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.3(6) . . ?
C50 C49 H49 119.9 . . ?
C018 C26 P2 117.9(5) . . ?
C018 C26 C25 117.0(6) . . ?
C25 C26 P2 124.9(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C75 C74 H74 119.6 . . ?
C73 C74 C75 120.8(6) . . ?
C73 C74 H74 119.6 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.0(7) . . ?
C37 C38 H38 119.5 . . ?
N5 C43 C44 124.2(7) . . ?
C42 C43 N5 104.6(6) . . ?
C42 C43 C44 131.2(6) . . ?
C33 C28 H28 118.8 . . ?
C29 C28 C33 122.4(7) . . ?
C29 C28 H28 118.8 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C12 H12 120.5 . . ?
C7 C12 C11 119.0(7) . . ?
C11 C12 H12 120.5 . . ?
C17 C19 C22 105.9(5) . . ?
C17 C19 C20 113.2(6) . . ?
C17 C19 C21 108.3(5) . . ?
C22 C19 C21 108.9(6) . . ?
C20 C19 C22 112.0(6) . . ?
C20 C19 C21 108.3(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(7) . . ?
C61 C60 H60 119.9 . . ?
C54 C53 P3 118.9(5) . . ?
C54 C53 C58 118.3(7) . . ?
C58 C53 P3 122.8(5) . . ?
N11 C02L N10 125.5(7) . . ?
N11 C02L H02L 117.2 . . ?
N10 C02L H02L 117.2 . . ?
C59 C64 H64 119.8 . . ?
C59 C64 C63 120.4(7) . . ?
C63 C64 H64 119.8 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(7) . . ?
C51 C50 H50 120.2 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1(7) . . ?
C55 C54 H54 119.9 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C52 C51 C50 120.2(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C66 C67 C68 119.4(6) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.1(6) . . ?
C68 C69 H69 120.0 . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.7(7) . . ?
C36 C37 H37 120.1 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(7) . . ?
C10 C11 H11 119.4 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 119.9(7) . . ?
C62 C61 H61 120.0 . . ?
N12 C93 C94 123.9(7) . . ?
C92 C93 N12 106.0(6) . . ?
C92 C93 C94 130.0(7) . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 120.0 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(7) . . ?
C29 C30 H30 119.9 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 120.0 . . ?
N8 C46 N7 127.1(7) . . ?
N8 C46 H46 116.4 . . ?
N7 C46 H46 116.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C42 H42 125.5 . . ?
C43 C42 C41 108.9(6) . . ?
C43 C42 H42 125.5 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.3(7) . . ?
C57 C58 H58 119.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.7(7) . . ?
C62 C63 H63 119.7 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(7) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl8 C88 H88 108.6 . . ?
Cl9 C88 Cl8 110.4(4) . . ?
Cl9 C88 H88 108.6 . . ?
Cl7 C88 Cl8 110.7(4) . . ?
Cl7 C88 Cl9 110.0(4) . . ?
Cl7 C88 H88 108.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C58 C57 C56 119.6(8) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C91 C92 H92 126.3 . . ?
C93 C92 C91 107.5(6) . . ?
C93 C92 H92 126.3 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(7) . . ?
C56 C55 H55 120.0 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.3(8) . . ?
C4 C5 H5 119.3 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C3 C4 C5 119.2(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
Cl14 C86 Cl13 110.1(5) . . ?
Cl14 C86 H86 108.1 . . ?
Cl13 C86 H86 108.1 . . ?
Cl12 C86 Cl14 110.6(5) . . ?
Cl12 C86 Cl13 111.7(5) . . ?
Cl12 C86 H86 108.1 . . ?
Cl2 C87 H87 109.0 . . ?
Cl4 C87 Cl2 109.8(5) . . ?
Cl4 C87 H87 109.0 . . ?
Cl3 C87 Cl2 111.2(5) . . ?
Cl3 C87 Cl4 108.9(5) . . ?
Cl3 C87 H87 109.0 . . ?
O3 Cl1A O6 105.0(6) . . ?
O3 Cl1A O4A 113.9(14) . . ?
O3 Cl1A O5A 116(3) . . ?
O4A Cl1A O6 112.0(12) . . ?
O4A Cl1A O5A 111(3) . . ?
O5A Cl1A O6 98(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C33 C32 171.9(5) . . . . ?
Cu1 P2 C33 C28 -6.0(6) . . . . ?
Cu1 P2 C34 C39 -36.3(6) . . . . ?
Cu1 P2 C34 C35 144.2(5) . . . . ?
Cu1 P2 C26 C018 -53.8(6) . . . . ?
Cu1 P2 C26 C25 120.9(5) . . . . ?
Cu1 P1 C13 C18 43.0(6) . . . . ?
Cu1 P1 C13 C14 -131.9(5) . . . . ?
Cu1 P1 C7 C8 62.1(6) . . . . ?
Cu1 P1 C7 C12 -113.9(5) . . . . ?
Cu1 P1 C1 C2 51.2(6) . . . . ?
Cu1 P1 C1 C6 -127.7(6) . . . . ?
Cu1 N2 N8 C46 -169.1(5) . . . . ?
Cu1 N2 C45 N5 -10.9(8) . . . . ?
Cu1 N2 C45 N6 167.4(6) . . . . ?
Cu1 N1 C41 C42 159.7(6) . . . . ?
Cu1 N1 C41 C40 -19.8(11) . . . . ?
Cu2 P3 C47 C48 17.7(6) . . . . ?
Cu2 P3 C47 C52 -158.2(5) . . . . ?
Cu2 P3 C82 C81 50.9(5) . . . . ?
Cu2 P3 C82 C83 -127.2(5) . . . . ?
Cu2 P3 C53 C54 35.2(6) . . . . ?
Cu2 P3 C53 C58 -142.6(5) . . . . ?
Cu2 P4 C71 C76 -40.4(6) . . . . ?
Cu2 P4 C71 C72 134.4(5) . . . . ?
Cu2 P4 C65 C70 -55.0(6) . . . . ?
Cu2 P4 C65 C66 120.5(6) . . . . ?
Cu2 P4 C59 C60 -52.6(6) . . . . ?
Cu2 P4 C59 C64 125.7(5) . . . . ?
Cu2 N4 N11 C02L 165.1(5) . . . . ?
Cu2 N4 C89 N12 15.7(8) . . . . ?
Cu2 N4 C89 N9 -161.6(6) . . . . ?
Cu2 N3 C91 C92 -166.4(6) . . . . ?
Cu2 N3 C91 C90 14.0(12) . . . . ?
P3 C47 C48 C49 -176.2(5) . . . . ?
P3 C47 C52 C51 176.7(5) . . . . ?
P3 C53 C54 C55 -178.0(6) . . . . ?
P3 C53 C58 C57 178.0(6) . . . . ?
P2 C33 C32 C31 179.4(5) . . . . ?
P2 C33 C28 C29 179.1(5) . . . . ?
P2 C34 C39 C38 179.5(5) . . . . ?
P2 C34 C35 C36 180.0(5) . . . . ?
P4 C71 C72 C73 -173.6(5) . . . . ?
P4 C65 C70 C69 175.8(5) . . . . ?
P4 C65 C66 C67 -175.9(6) . . . . ?
P4 C59 C60 C61 178.2(5) . . . . ?
P4 C59 C64 C63 -177.8(6) . . . . ?
P1 C13 C14 C15 173.0(5) . . . . ?
P1 C7 C8 C9 -177.7(5) . . . . ?
P1 C7 C12 C11 176.7(5) . . . . ?
P1 C1 C2 C3 -179.9(6) . . . . ?
P1 C1 C6 C5 179.5(6) . . . . ?
O2 C76 C75 C77 -0.1(9) . . . . ?
O2 C76 C75 C74 -178.9(5) . . . . ?
O2 C76 C71 P4 -7.0(8) . . . . ?
O2 C76 C71 C72 177.8(5) . . . . ?
O2 C81 C82 P3 1.3(7) . . . . ?
O2 C81 C82 C83 179.5(5) . . . . ?
O1 C18 C13 P1 4.6(8) . . . . ?
O1 C18 C13 C14 179.8(5) . . . . ?
O1 C18 C17 C16 -178.6(6) . . . . ?
O1 C18 C17 C19 0.2(9) . . . . ?
O1 C018 C22 C23 176.1(6) . . . . ?
O1 C018 C22 C19 -5.3(9) . . . . ?
O1 C018 C26 P2 -0.3(8) . . . . ?
O1 C018 C26 C25 -175.4(6) . . . . ?
N4 N11 C02L N10 -4.9(11) . . . . ?
N11 N4 C89 N12 -176.9(6) . . . . ?
N11 N4 C89 N9 5.9(10) . . . . ?
N12 N3 C91 C92 0.0(8) . . . . ?
N12 N3 C91 C90 -179.6(7) . . . . ?
N12 C93 C92 C91 1.1(9) . . . . ?
N5 N1 C41 C42 -1.0(8) . . . . ?
N5 N1 C41 C40 179.5(6) . . . . ?
N5 C43 C42 C41 -1.4(8) . . . . ?
N2 N8 C46 N7 2.0(11) . . . . ?
N3 N12 C89 N4 -4.9(9) . . . . ?
N3 N12 C89 N9 172.6(6) . . . . ?
N3 N12 C93 C92 -1.2(8) . . . . ?
N3 N12 C93 C94 176.5(7) . . . . ?
N3 C91 C92 C93 -0.7(9) . . . . ?
N1 N5 C45 N2 -2.3(9) . . . . ?
N1 N5 C45 N6 179.3(6) . . . . ?
N1 N5 C43 C44 -178.0(7) . . . . ?
N1 N5 C43 C42 0.8(8) . . . . ?
N1 C41 C42 C43 1.5(9) . . . . ?
N8 N2 C45 N5 177.5(6) . . . . ?
N8 N2 C45 N6 -4.3(11) . . . . ?
N6 N7 C46 N8 -2.6(12) . . . . ?
N9 N10 C02L N11 4.9(12) . . . . ?
N10 N9 C89 N4 -5.9(11) . . . . ?
N10 N9 C89 N12 176.9(6) . . . . ?
C80 C81 C82 P3 -178.3(5) . . . . ?
C80 C81 C82 C83 -0.1(9) . . . . ?
C80 C85 C84 C83 -0.6(10) . . . . ?
C47 P3 C82 C81 177.5(5) . . . . ?
C47 P3 C82 C83 -0.6(6) . . . . ?
C47 P3 C53 C54 -93.4(6) . . . . ?
C47 P3 C53 C58 88.7(6) . . . . ?
C47 C48 C49 C50 -1.3(10) . . . . ?
C47 C52 C51 C50 -0.2(11) . . . . ?
C76 O2 C81 C80 37.9(7) . . . . ?
C76 O2 C81 C82 -141.8(6) . . . . ?
C76 C75 C77 C80 34.9(8) . . . . ?
C76 C75 C77 C78 -81.8(7) . . . . ?
C76 C75 C77 C79 159.4(6) . . . . ?
C76 C75 C74 C73 1.0(9) . . . . ?
C76 C71 C72 C73 1.3(10) . . . . ?
C81 O2 C76 C75 -38.2(8) . . . . ?
C81 O2 C76 C71 141.9(6) . . . . ?
C81 C80 C85 C84 0.5(9) . . . . ?
C81 C80 C77 C75 -35.2(7) . . . . ?
C81 C80 C77 C78 81.0(7) . . . . ?
C81 C80 C77 C79 -159.5(6) . . . . ?
C18 O1 C018 C22 -37.4(8) . . . . ?
C18 O1 C018 C26 139.8(6) . . . . ?
C18 C13 C14 C15 -2.0(10) . . . . ?
C18 C17 C16 C15 -0.5(10) . . . . ?
C18 C17 C19 C22 -38.7(8) . . . . ?
C18 C17 C19 C20 -161.8(6) . . . . ?
C18 C17 C19 C21 78.0(7) . . . . ?
C018 O1 C18 C13 -137.6(6) . . . . ?
C018 O1 C18 C17 40.2(8) . . . . ?
C018 C22 C19 C17 41.2(8) . . . . ?
C018 C22 C19 C20 165.1(6) . . . . ?
C018 C22 C19 C21 -75.1(7) . . . . ?
C85 C80 C81 O2 -179.7(5) . . . . ?
C85 C80 C81 C82 -0.1(9) . . . . ?
C85 C80 C77 C75 145.5(6) . . . . ?
C85 C80 C77 C78 -98.3(7) . . . . ?
C85 C80 C77 C79 21.2(9) . . . . ?
C33 P2 C34 C39 92.2(5) . . . . ?
C33 P2 C34 C35 -87.2(6) . . . . ?
C33 P2 C26 C018 176.9(5) . . . . ?
C33 P2 C26 C25 -8.4(6) . . . . ?
C33 C32 C31 C30 2.9(10) . . . . ?
C89 N4 N11 C02L -0.3(9) . . . . ?
C89 N12 N3 Cu2 -8.2(7) . . . . ?
C89 N12 N3 C91 -178.9(6) . . . . ?
C89 N12 C93 C92 178.4(7) . . . . ?
C89 N12 C93 C94 -4.0(13) . . . . ?
C89 N9 N10 C02L 0.6(11) . . . . ?
C13 P1 C7 C8 -168.8(5) . . . . ?
C13 P1 C7 C12 15.2(6) . . . . ?
C13 P1 C1 C2 -75.3(6) . . . . ?
C13 P1 C1 C6 105.7(7) . . . . ?
C13 C18 C17 C16 -1.0(10) . . . . ?
C13 C18 C17 C19 177.8(6) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C84 C83 C82 P3 178.1(5) . . . . ?
C84 C83 C82 C81 -0.1(9) . . . . ?
C17 C18 C13 P1 -173.0(5) . . . . ?
C17 C18 C13 C14 2.2(10) . . . . ?
C17 C16 C15 C14 0.7(10) . . . . ?
C16 C17 C19 C22 140.0(7) . . . . ?
C16 C17 C19 C20 16.8(10) . . . . ?
C16 C17 C19 C21 -103.3(7) . . . . ?
N7 N6 C45 N5 -178.1(6) . . . . ?
N7 N6 C45 N2 3.8(11) . . . . ?
C75 C76 C71 P4 173.1(5) . . . . ?
C75 C76 C71 C72 -2.1(10) . . . . ?
C71 P4 C65 C70 69.0(6) . . . . ?
C71 P4 C65 C66 -115.5(6) . . . . ?
C71 P4 C59 C60 179.8(5) . . . . ?
C71 P4 C59 C64 -1.9(6) . . . . ?
C71 C76 C75 C77 179.8(6) . . . . ?
C71 C76 C75 C74 0.9(10) . . . . ?
C71 C72 C73 C74 0.5(10) . . . . ?
C23 C22 C19 C17 -140.3(7) . . . . ?
C23 C22 C19 C20 -16.4(9) . . . . ?
C23 C22 C19 C21 103.4(8) . . . . ?
C24 C25 C26 P2 -175.6(5) . . . . ?
C24 C25 C26 C018 -0.9(9) . . . . ?
C24 C23 C22 C018 -0.6(10) . . . . ?
C24 C23 C22 C19 -179.1(6) . . . . ?
C34 P2 C33 C32 47.5(6) . . . . ?
C34 P2 C33 C28 -130.4(5) . . . . ?
C34 P2 C26 C018 67.5(6) . . . . ?
C34 P2 C26 C25 -117.8(6) . . . . ?
C34 C39 C38 C37 0.2(10) . . . . ?
C34 C35 C36 C37 0.7(11) . . . . ?
C82 P3 C47 C48 -106.4(5) . . . . ?
C82 P3 C47 C52 77.7(6) . . . . ?
C82 P3 C53 C54 156.8(5) . . . . ?
C82 P3 C53 C58 -21.1(7) . . . . ?
C82 C83 C84 C85 0.4(10) . . . . ?
C22 C018 C26 P2 176.8(5) . . . . ?
C22 C018 C26 C25 1.7(10) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C65 P4 C71 C76 -162.4(5) . . . . ?
C65 P4 C71 C72 12.4(6) . . . . ?
C65 P4 C59 C60 70.8(6) . . . . ?
C65 P4 C59 C64 -110.9(6) . . . . ?
C65 C70 C69 C68 -0.3(11) . . . . ?
C65 C66 C67 C68 1.0(11) . . . . ?
C39 C34 C35 C36 0.5(10) . . . . ?
C39 C38 C37 C36 1.0(11) . . . . ?
C77 C80 C81 O2 0.9(8) . . . . ?
C77 C80 C81 C82 -179.5(6) . . . . ?
C77 C80 C85 C84 179.7(6) . . . . ?
C77 C75 C74 C73 -177.7(6) . . . . ?
C48 C47 C52 C51 0.8(10) . . . . ?
C48 C49 C50 C51 2.0(10) . . . . ?
C32 C33 C28 C29 1.0(10) . . . . ?
C32 C31 C30 C29 -1.4(10) . . . . ?
C72 C73 C74 C75 -1.7(10) . . . . ?
C70 C65 C66 C67 -0.4(10) . . . . ?
C7 P1 C13 C18 -83.5(6) . . . . ?
C7 P1 C13 C14 101.6(6) . . . . ?
C7 P1 C1 C2 173.7(6) . . . . ?
C7 P1 C1 C6 -5.3(7) . . . . ?
C7 C8 C9 C10 1.3(11) . . . . ?
C7 C12 C11 C10 0.4(11) . . . . ?
C59 P4 C71 C76 87.2(6) . . . . ?
C59 P4 C71 C72 -98.0(6) . . . . ?
C59 P4 C65 C70 179.6(5) . . . . ?
C59 P4 C65 C66 -4.8(7) . . . . ?
C59 C60 C61 C62 0.3(11) . . . . ?
C59 C64 C63 C62 -0.9(11) . . . . ?
C66 C65 C70 C69 0.0(10) . . . . ?
C45 N5 N1 Cu1 14.3(7) . . . . ?
C45 N5 N1 C41 -179.5(6) . . . . ?
C45 N5 C43 C44 1.5(12) . . . . ?
C45 N5 C43 C42 -179.6(7) . . . . ?
C45 N2 N8 C46 1.2(9) . . . . ?
C45 N6 N7 C46 -0.3(10) . . . . ?
C1 P1 C13 C18 167.3(5) . . . . ?
C1 P1 C13 C14 -7.6(6) . . . . ?
C1 P1 C7 C8 -61.1(6) . . . . ?
C1 P1 C7 C12 122.9(6) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C6 C5 C4 -0.5(13) . . . . ?
C52 C47 C48 C49 -0.1(10) . . . . ?
C49 C50 C51 C52 -1.2(11) . . . . ?
C26 P2 C33 C32 -61.9(6) . . . . ?
C26 P2 C33 C28 120.2(5) . . . . ?
C26 P2 C34 C39 -158.8(5) . . . . ?
C26 P2 C34 C35 21.8(6) . . . . ?
C26 C018 C22 C23 -0.9(10) . . . . ?
C26 C018 C22 C19 177.7(6) . . . . ?
C26 C25 C24 C23 -0.5(10) . . . . ?
C2 C1 C6 C5 0.5(11) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C74 C75 C77 C80 -146.4(6) . . . . ?
C74 C75 C77 C78 96.9(7) . . . . ?
C74 C75 C77 C79 -21.9(9) . . . . ?
C38 C37 C36 C35 -1.4(11) . . . . ?
C43 N5 N1 Cu1 -166.0(4) . . . . ?
C43 N5 N1 C41 0.1(8) . . . . ?
C43 N5 C45 N2 178.1(7) . . . . ?
C43 N5 C45 N6 -0.2(11) . . . . ?
C28 C33 C32 C31 -2.6(9) . . . . ?
C28 C29 C30 C31 -0.2(10) . . . . ?
C8 C7 C12 C11 0.7(10) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
C12 C7 C8 C9 -1.6(10) . . . . ?
C12 C11 C10 C9 -0.7(12) . . . . ?
C19 C17 C16 C15 -179.2(6) . . . . ?
C60 C59 C64 C63 0.5(10) . . . . ?
C60 C61 C62 C63 -0.7(11) . . . . ?
C53 P3 C47 C48 146.2(5) . . . . ?
C53 P3 C47 C52 -29.7(6) . . . . ?
C53 P3 C82 C81 -73.2(5) . . . . ?
C53 P3 C82 C83 108.6(6) . . . . ?
C53 C54 C55 C56 0.8(11) . . . . ?
C53 C58 C57 C56 -1.0(13) . . . . ?
C64 C59 C60 C61 -0.1(10) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
C6 C5 C4 C3 0.7(13) . . . . ?
C54 C53 C58 C57 0.1(11) . . . . ?
C67 C68 C69 C70 1.0(11) . . . . ?
C69 C68 C67 C66 -1.3(11) . . . . ?
C61 C62 C63 C64 1.1(12) . . . . ?
C93 N12 N3 Cu2 171.3(5) . . . . ?
C93 N12 N3 C91 0.7(8) . . . . ?
C93 N12 C89 N4 175.7(7) . . . . ?
C93 N12 C89 N9 -6.9(12) . . . . ?
C35 C34 C39 C38 -1.0(10) . . . . ?
C30 C29 C28 C33 0.4(10) . . . . ?
C44 C43 C42 C41 177.3(8) . . . . ?
C58 C53 C54 C55 -0.1(10) . . . . ?
C40 C41 C42 C43 -179.0(8) . . . . ?
C57 C56 C55 C54 -1.7(12) . . . . ?
C55 C56 C57 C58 1.8(13) . . . . ?
C90 C91 C92 C93 178.8(8) . . . . ?
C94 C93 C92 C91 -176.3(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 1102Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[CHCl3] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 37.4 0.0 ?
2 0.074 0.077 0.015 57.9 0.0 ?
3 0.076 0.444 0.823 199.4 59.1 '1 CHCl3'
4 -0.076 0.556 0.177 199.4 59.4 '1 CHCl3'
5 -0.074 0.923 -0.015 57.9 0.0 ?
6 0.424 -0.056 0.677 199.4 59.0 '1 CHCl3'
7 0.426 0.577 0.485 57.9 0.0 ?
8 0.500 0.500 0.000 37.4 0.0 ?
9 0.576 0.056 0.323 199.4 58.6 '1 CHCl3'
10 0.574 0.423 0.515 57.9 0.0 ?

_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
;
