# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1849188'
_audit_update_record             
;
2018-08-18 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H66 Cl2 Cu2 O10 P4'
_chemical_formula_weight         1389.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   13.292(3)
_cell_length_b                   28.940(6)
_cell_length_c                   17.711(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.566(3)
_cell_angle_gamma                90
_cell_volume                     6530(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    386(2)
_cell_measurement_reflns_used    15897
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      25.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      386(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_reflns_number            49080
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.391
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11528
_reflns_number_gt                9905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+9.3532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11528
_refine_ls_number_parameters     861
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 -0.01647(4) 0.09078(2) 0.58235(3) 0.02856(16) Uani 1 1 d . . . . .
Cu2 Cu 0.34842(4) 0.08248(2) 0.66072(3) 0.02685(15) Uani 1 1 d . . . . .
P1 P -0.05417(9) 0.06885(4) 0.69440(6) 0.0242(3) Uani 1 1 d . . . . .
P2 P 0.37325(9) 0.05369(4) 0.78266(7) 0.0261(3) Uani 1 1 d . . . . .
P3 P 0.39824(9) 0.13838(4) 0.58882(7) 0.0271(3) Uani 1 1 d . . . . .
P4 P -0.02944(9) 0.15201(4) 0.49923(7) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.1586(3) 0.09820(10) 0.71206(17) 0.0304(7) Uani 1 1 d . . . . .
O2 O 0.1963(3) 0.13931(10) 0.60474(17) 0.0306(7) Uani 1 1 d . . . . .
C1 C -0.1089(3) 0.11502(14) 0.7394(2) 0.0260(9) Uani 1 1 d . . . . .
C2 C -0.2097(4) 0.13107(15) 0.6999(3) 0.0322(10) Uani 1 1 d . . . . .
H2 H -0.246083 0.117868 0.652013 0.039 Uiso 1 1 calc R U . . .
C3 C -0.2556(4) 0.16636(17) 0.7312(3) 0.0397(12) Uani 1 1 d . . . . .
H3 H -0.323210 0.176239 0.705296 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2006(4) 0.18668(17) 0.8009(3) 0.0415(12) Uani 1 1 d . . . . .
H4 H -0.230766 0.210750 0.821675 0.050 Uiso 1 1 calc R U . . .
C5 C -0.1017(4) 0.17172(18) 0.8400(3) 0.0440(13) Uani 1 1 d . . . . .
H5 H -0.065317 0.185864 0.886953 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0549(4) 0.13568(16) 0.8104(3) 0.0371(12) Uani 1 1 d . . . . .
H6 H 0.011873 0.125472 0.837775 0.045 Uiso 1 1 calc R U . . .
C7 C -0.1460(4) 0.02155(15) 0.6882(3) 0.0290(10) Uani 1 1 d . . . . .
C8 C -0.2258(4) 0.02210(18) 0.7249(3) 0.0455(13) Uani 1 1 d . . . . .
H8 H -0.231454 0.046842 0.756965 0.055 Uiso 1 1 calc R U . . .
C9 C -0.2971(5) -0.01435(19) 0.7137(4) 0.0588(17) Uani 1 1 d . . . . .
H9 H -0.350429 -0.014040 0.738221 0.071 Uiso 1 1 calc R U . . .
C10 C -0.2880(5) -0.0509(2) 0.6660(4) 0.0602(17) Uani 1 1 d . . . . .
H10 H -0.336932 -0.074767 0.656883 0.072 Uiso 1 1 calc R U . . .
C11 C -0.2074(5) -0.05249(18) 0.6319(3) 0.0525(15) Uani 1 1 d . . . . .
H11 H -0.200413 -0.077826 0.601470 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1363(4) -0.01633(16) 0.6428(3) 0.0378(12) Uani 1 1 d . . . . .
H12 H -0.081824 -0.017461 0.619514 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0625(3) 0.04968(14) 0.7712(2) 0.0236(9) Uani 1 1 d . . . . .
C14 C 0.0581(4) 0.01529(14) 0.8254(2) 0.0269(10) Uani 1 1 d . . . . .
H14 H -0.006926 0.004778 0.827987 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1488(4) -0.00365(14) 0.8758(2) 0.0263(10) Uani 1 1 d . . . . .
C16 C 0.2453(3) 0.01046(15) 0.8664(2) 0.0267(10) Uani 1 1 d . . . . .
H16 H 0.306540 -0.003036 0.897676 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2529(3) 0.04411(15) 0.8116(2) 0.0250(9) Uani 1 1 d . . . . .
C18 C 0.1601(3) 0.06526(14) 0.7684(2) 0.0242(9) Uani 1 1 d . . . . .
C19 C 0.1454(4) -0.03995(16) 0.9386(3) 0.0326(11) Uani 1 1 d . . . . .
C20 C 0.0328(4) -0.05214(19) 0.9370(3) 0.0475(14) Uani 1 1 d . . . . .
H20A H -0.003462 -0.024620 0.944644 0.071 Uiso 1 1 calc R U . . .
H20B H 0.033951 -0.073760 0.978396 0.071 Uiso 1 1 calc R U . . .
H20C H -0.002801 -0.065700 0.887092 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2049(4) -0.02122(18) 1.0201(3) 0.0436(13) Uani 1 1 d . . . . .
H21A H 0.174304 0.007579 1.029087 0.065 Uiso 1 1 calc R U . . .
H21B H 0.277183 -0.016452 1.022535 0.065 Uiso 1 1 calc R U . . .
H21C H 0.200341 -0.043075 1.059820 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1975(5) -0.08464(17) 0.9224(3) 0.0480(14) Uani 1 1 d . . . . .
H22A H 0.192792 -0.107711 0.960221 0.072 Uiso 1 1 calc R U . . .
H22B H 0.270015 -0.078763 0.926630 0.072 Uiso 1 1 calc R U . . .
H22C H 0.162494 -0.095451 0.870322 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4261(4) -0.03225(16) 0.7351(3) 0.0330(11) Uani 1 1 d . . . . .
H23 H 0.382357 -0.024048 0.685943 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4400(3) -0.00222(15) 0.7986(3) 0.0295(10) Uani 1 1 d . . . . .
C25 C 0.5050(4) -0.01529(16) 0.8714(3) 0.0348(11) Uani 1 1 d . . . . .
H25 H 0.513621 0.004427 0.914197 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5579(4) -0.05749(17) 0.8816(3) 0.0396(12) Uani 1 1 d . . . . .
H26 H 0.602380 -0.065697 0.930556 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5433(4) -0.08700(16) 0.8178(3) 0.0412(13) Uani 1 1 d . . . . .
H27 H 0.577901 -0.115287 0.823924 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4779(4) -0.07466(16) 0.7454(3) 0.0382(12) Uani 1 1 d . . . . .
H28 H 0.468197 -0.094778 0.702982 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4572(4) 0.09076(15) 0.8570(3) 0.0293(10) Uani 1 1 d . . . . .
C30 C 0.4202(4) 0.11561(17) 0.9103(3) 0.0378(12) Uani 1 1 d . . . . .
H30 H 0.352063 0.111113 0.913005 0.045 Uiso 1 1 calc R U . . .
C31 C 0.4858(5) 0.14742(19) 0.9601(3) 0.0527(15) Uani 1 1 d . . . . .
H31 H 0.460531 0.164015 0.995792 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5863(5) 0.1547(2) 0.9575(3) 0.0539(16) Uani 1 1 d . . . . .
H32 H 0.628749 0.176165 0.991008 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6248(4) 0.12988(19) 0.9041(3) 0.0474(14) Uani 1 1 d . . . . .
H33 H 0.693126 0.134638 0.902055 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5609(4) 0.09806(16) 0.8543(3) 0.0354(11) Uani 1 1 d . . . . .
H34 H 0.586600 0.081447 0.818818 0.042 Uiso 1 1 calc R U . . .
C35 C 0.1990(4) 0.14335(14) 0.7362(3) 0.0348(11) Uani 1 1 d . . . . .
H35A H 0.273950 0.142189 0.761873 0.042 Uiso 1 1 calc R U . . .
H35B H 0.164289 0.156874 0.772245 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1759(4) 0.17056(14) 0.6610(2) 0.0268(10) Uani 1 1 d . . . . .
H36A H 0.103331 0.180648 0.644820 0.032 Uiso 1 1 calc R U . . .
H36B H 0.221092 0.197463 0.667360 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4363(3) 0.19266(15) 0.6424(3) 0.0279(10) Uani 1 1 d . . . . .
C38 C 0.4159(4) 0.23609(16) 0.6061(3) 0.0399(12) Uani 1 1 d . . . . .
H38 H 0.381025 0.238241 0.552627 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4476(5) 0.27552(16) 0.6498(3) 0.0444(13) Uani 1 1 d . . . . .
H39 H 0.435700 0.304159 0.625063 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4964(4) 0.27347(16) 0.7290(3) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.517010 0.300482 0.757727 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5149(4) 0.23096(17) 0.7662(3) 0.0377(12) Uani 1 1 d . . . . .
H41 H 0.548248 0.229317 0.819933 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4837(4) 0.19080(16) 0.7231(3) 0.0321(11) Uani 1 1 d . . . . .
H42 H 0.494655 0.162347 0.748572 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4993(4) 0.12590(15) 0.5411(3) 0.0295(10) Uani 1 1 d . . . . .
C44 C 0.5474(4) 0.15928(17) 0.5075(3) 0.0373(11) Uani 1 1 d . . . . .
H44 H 0.529591 0.190212 0.509928 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6221(4) 0.14677(19) 0.4703(3) 0.0456(13) Uani 1 1 d . . . . .
H45 H 0.652480 0.169218 0.446239 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6521(4) 0.1004(2) 0.4690(3) 0.0477(14) Uani 1 1 d . . . . .
H46 H 0.702749 0.092014 0.444574 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6068(5) 0.0678(2) 0.5034(3) 0.0488(14) Uani 1 1 d . . . . .
H47 H 0.627282 0.037121 0.502984 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5299(4) 0.07962(17) 0.5394(3) 0.0402(12) Uani 1 1 d . . . . .
H48 H 0.498934 0.056841 0.562385 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2826(3) 0.15590(13) 0.5089(2) 0.0237(9) Uani 1 1 d . . . . .
C50 C 0.1897(4) 0.15485(13) 0.5293(2) 0.0246(9) Uani 1 1 d . . . . .
C51 C 0.0932(4) 0.16405(14) 0.4754(3) 0.0274(10) Uani 1 1 d . . . . .
C52 C 0.0948(4) 0.17783(16) 0.3997(3) 0.0335(11) Uani 1 1 d . . . . .
H52 H 0.031535 0.185018 0.362748 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1867(4) 0.18116(17) 0.3776(3) 0.0370(12) Uani 1 1 d . . . . .
C54 C 0.2810(4) 0.16908(14) 0.4333(3) 0.0287(10) Uani 1 1 d . . . . .
H54 H 0.343390 0.169903 0.419420 0.034 Uiso 1 1 calc R U . . .
C55 C 0.1818(5) 0.1960(2) 0.2937(3) 0.073(2) Uani 1 1 d D . . . .
C56 C 0.1142(7) 0.1539(2) 0.2365(4) 0.053(3) Uani 0.640(8) 1 d D U P A 1
H56D H 0.107660 0.160651 0.182217 0.080 Uiso 0.640(8) 1 d R U P A 1
H56E H 0.151031 0.125191 0.250687 0.080 Uiso 0.640(8) 1 d R U P A 1
H56F H 0.045610 0.151411 0.243867 0.080 Uiso 0.640(8) 1 d R U P A 1
C57 C 0.1102(6) 0.2367(2) 0.2687(5) 0.032(2) Uani 0.640(8) 1 d D U P A 1
H57D H 0.141091 0.263581 0.298109 0.048 Uiso 0.640(8) 1 d R U P A 1
H57E H 0.098902 0.242352 0.213519 0.048 Uiso 0.640(8) 1 d R U P A 1
H57F H 0.044342 0.230132 0.278629 0.048 Uiso 0.640(8) 1 d R U P A 1
C58 C 0.2816(6) 0.1959(4) 0.2730(5) 0.075(3) Uani 0.640(8) 1 d D U P A 1
H58D H 0.325932 0.219584 0.303135 0.112 Uiso 0.640(8) 1 d R U P A 1
H58E H 0.315662 0.166494 0.284985 0.112 Uiso 0.640(8) 1 d R U P A 1
H58F H 0.268442 0.202324 0.217835 0.112 Uiso 0.640(8) 1 d R U P A 1
C56' C 0.2295(13) 0.1640(4) 0.2490(9) 0.071(5) Uani 0.360(8) 1 d D U P A 2
H56A H 0.182902 0.138282 0.231859 0.107 Uiso 0.360(8) 1 d R U P A 2
H56B H 0.239262 0.179772 0.203989 0.107 Uiso 0.360(8) 1 d R U P A 2
H56C H 0.296032 0.152962 0.281308 0.107 Uiso 0.360(8) 1 d R U P A 2
C57' C 0.0863(8) 0.2226(5) 0.2496(10) 0.045(5) Uani 0.360(8) 1 d D U P A 2
H57A H 0.028871 0.201396 0.232061 0.068 Uiso 0.360(8) 1 d R U P A 2
H57B H 0.068221 0.245996 0.281981 0.068 Uiso 0.360(8) 1 d R U P A 2
H57C H 0.100451 0.236896 0.204750 0.068 Uiso 0.360(8) 1 d R U P A 2
C58' C 0.2716(8) 0.2385(4) 0.3180(7) 0.059(5) Uani 0.360(8) 1 d D U P A 2
H58A H 0.280296 0.252563 0.271204 0.089 Uiso 0.360(8) 1 d R U P A 2
H58B H 0.248786 0.261343 0.348804 0.089 Uiso 0.360(8) 1 d R U P A 2
H58C H 0.337326 0.225654 0.348354 0.089 Uiso 0.360(8) 1 d R U P A 2
C59 C -0.0681(4) 0.20618(14) 0.5351(3) 0.0278(10) Uani 1 1 d . . . . .
C60 C -0.1454(4) 0.20432(16) 0.5730(3) 0.0387(12) Uani 1 1 d . . . . .
H60 H -0.173056 0.175831 0.581000 0.046 Uiso 1 1 calc R U . . .
C61 C -0.1827(5) 0.24418(18) 0.5993(3) 0.0503(14) Uani 1 1 d . . . . .
H61 H -0.235869 0.242455 0.623790 0.060 Uiso 1 1 calc R U . . .
C62 C -0.1405(4) 0.28621(17) 0.5889(3) 0.0421(13) Uani 1 1 d . . . . .
H62 H -0.165194 0.313002 0.606515 0.051 Uiso 1 1 calc R U . . .
C63 C -0.0627(4) 0.28891(16) 0.5529(3) 0.0406(12) Uani 1 1 d . . . . .
H63 H -0.034558 0.317541 0.546338 0.049 Uiso 1 1 calc R U . . .
C64 C -0.0249(4) 0.24902(15) 0.5256(3) 0.0311(10) Uani 1 1 d . . . . .
H64 H 0.028536 0.251007 0.501360 0.037 Uiso 1 1 calc R U . . .
C65 C -0.1217(4) 0.14712(15) 0.4007(3) 0.0287(10) Uani 1 1 d . . . . .
C66 C -0.1266(4) 0.10529(16) 0.3617(3) 0.0359(11) Uani 1 1 d . . . . .
H66 H -0.085958 0.080553 0.386734 0.043 Uiso 1 1 calc R U . . .
C67 C -0.1912(4) 0.10007(18) 0.2859(3) 0.0439(13) Uani 1 1 d . . . . .
H67 H -0.194842 0.071870 0.260094 0.053 Uiso 1 1 calc R U . . .
C68 C -0.2510(4) 0.13737(19) 0.2485(3) 0.0444(13) Uani 1 1 d . . . . .
H68 H -0.294945 0.134049 0.197544 0.053 Uiso 1 1 calc R U . . .
C69 C -0.2455(4) 0.17904(18) 0.2864(3) 0.0416(12) Uani 1 1 d . . . . .
H69 H -0.285044 0.203951 0.260912 0.050 Uiso 1 1 calc R U . . .
C70 C -0.1812(4) 0.18403(17) 0.3625(3) 0.0354(11) Uani 1 1 d . . . . .
H70 H -0.177960 0.212258 0.388210 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.16338(8) 0.01463(3) 0.56402(6) 0.0263(2) Uani 1 1 d . . . . .
O3 O 0.0796(2) 0.04670(10) 0.52639(18) 0.0321(7) Uani 1 1 d . . . . .
O4 O 0.1556(3) -0.02601(10) 0.51621(18) 0.0323(7) Uani 1 1 d . . . . .
O5 O 0.1569(3) 0.00355(10) 0.64141(18) 0.0341(8) Uani 1 1 d . . . . .
O6 O 0.2647(2) 0.03625(10) 0.56985(18) 0.0315(7) Uani 1 1 d . . . . .
Cl2 Cl 0.80405(11) 0.83791(5) 0.00564(8) 0.0515(4) Uani 1 1 d D . . . .
O7 O 0.7091(6) 0.8644(3) -0.0384(5) 0.052(2) Uani 0.642(13) 1 d D U P B 3
O8 O 0.8007(6) 0.7897(2) -0.0329(6) 0.084(3) Uani 0.642(13) 1 d D U P B 3
O9 O 0.8047(7) 0.8321(4) 0.0896(3) 0.083(2) Uani 0.642(13) 1 d D U P B 3
O10 O 0.9034(6) 0.8625(3) 0.0012(6) 0.081(3) Uani 0.642(13) 1 d D U P B 3
O7' O 0.8025(12) 0.7841(3) 0.0132(11) 0.092(4) Uani 0.358(13) 1 d D U P B 4
O8' O 0.8997(10) 0.8510(6) -0.0223(10) 0.087(5) Uani 0.358(13) 1 d D U P B 4
O9' O 0.7031(10) 0.8522(5) -0.0550(7) 0.053(4) Uani 0.358(13) 1 d D U P B 4
O10' O 0.8119(10) 0.8593(6) 0.0859(5) 0.067(4) Uani 0.358(13) 1 d D U P B 4


_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 O3 2.228(3) . ?
Cu1 P1 2.2715(13) . ?
Cu1 P4 2.2787(13) . ?
Cu2 O6 2.144(3) . ?
Cu2 P2 2.2496(13) . ?
Cu2 P3 2.2712(13) . ?
P1 C1 1.811(4) . ?
P1 C7 1.816(5) . ?
P1 C13 1.833(4) . ?
P2 C29 1.814(5) . ?
P2 C24 1.828(4) . ?
P2 C17 1.835(4) . ?
P3 C43 1.816(5) . ?
P3 C37 1.830(4) . ?
P3 C49 1.839(4) . ?
P4 C59 1.820(4) . ?
P4 C51 1.830(5) . ?
P4 C65 1.831(5) . ?
O1 C18 1.375(5) . ?
O1 C35 1.431(5) . ?
O2 C50 1.388(5) . ?
O2 C36 1.428(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.402(6) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.387(6) . ?
C7 C8 1.394(7) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.389(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(6) . ?
C15 C19 1.541(6) . ?
C16 C17 1.398(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(6) . ?
C19 C20 1.530(7) . ?
C19 C22 1.533(7) . ?
C19 C21 1.534(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.391(6) . ?
C23 C28 1.394(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(6) . ?
C25 C26 1.395(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.385(7) . ?
C29 C34 1.408(6) . ?
C30 C31 1.394(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.502(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.390(6) . ?
C37 C38 1.403(6) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.383(7) . ?
C43 C48 1.402(6) . ?
C44 C45 1.388(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.403(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.353(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.382(6) . ?
C49 C54 1.386(6) . ?
C50 C51 1.389(6) . ?
C51 C52 1.405(6) . ?
C52 C53 1.388(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.401(6) . ?
C53 C55 1.532(6) . ?
C54 H54 0.9300 . ?
C55 C58 1.473(7) . ?
C55 C56' 1.474(8) . ?
C55 C57 1.500(7) . ?
C55 C57' 1.501(8) . ?
C55 C56 1.674(7) . ?
C55 C58' 1.682(8) . ?
C56 H56D 0.9601 . ?
C56 H56E 0.9598 . ?
C56 H56F 0.9600 . ?
C57 H57D 0.9599 . ?
C57 H57E 0.9601 . ?
C57 H57F 0.9600 . ?
C58 H58D 0.9599 . ?
C58 H58E 0.9602 . ?
C58 H58F 0.9599 . ?
C56' H56A 0.9599 . ?
C56' H56B 0.9600 . ?
C56' H56C 0.9599 . ?
C57' H57A 0.9599 . ?
C57' H57B 0.9601 . ?
C57' H57C 0.9600 . ?
C58' H58A 0.9600 . ?
C58' H58B 0.9601 . ?
C58' H58C 0.9599 . ?
C59 C60 1.379(7) . ?
C59 C64 1.397(6) . ?
C60 C61 1.388(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.374(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.363(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.399(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.385(6) . ?
C65 C66 1.386(6) . ?
C66 C67 1.380(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.391(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.372(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.382(7) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
Cl1 O5 1.434(3) . ?
Cl1 O4 1.436(3) . ?
Cl1 O3 1.456(3) . ?
Cl1 O6 1.462(3) . ?
Cl2 O7 1.492(5) . ?
Cl2 O9 1.493(5) . ?
Cl2 O9' 1.518(7) . ?
Cl2 O10 1.522(6) . ?
Cl2 O10' 1.526(7) . ?
Cl2 O8' 1.538(7) . ?
Cl2 O8 1.547(5) . ?
Cl2 O7' 1.564(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
O3 Cu1 P1 121.73(9) . . ?
O3 Cu1 P4 96.05(9) . . ?
P1 Cu1 P4 141.89(5) . . ?
O6 Cu2 P2 113.10(9) . . ?
O6 Cu2 P3 101.27(9) . . ?
P2 Cu2 P3 144.65(5) . . ?
C1 P1 C7 103.6(2) . . ?
C1 P1 C13 104.92(19) . . ?
C7 P1 C13 103.2(2) . . ?
C1 P1 Cu1 113.25(14) . . ?
C7 P1 Cu1 117.98(15) . . ?
C13 P1 Cu1 112.50(15) . . ?
C29 P2 C24 103.9(2) . . ?
C29 P2 C17 107.0(2) . . ?
C24 P2 C17 104.2(2) . . ?
C29 P2 Cu2 111.66(15) . . ?
C24 P2 Cu2 114.09(16) . . ?
C17 P2 Cu2 115.06(14) . . ?
C43 P3 C37 106.3(2) . . ?
C43 P3 C49 105.3(2) . . ?
C37 P3 C49 102.06(19) . . ?
C43 P3 Cu2 119.47(15) . . ?
C37 P3 Cu2 113.72(15) . . ?
C49 P3 Cu2 108.34(14) . . ?
C59 P4 C51 106.0(2) . . ?
C59 P4 C65 102.7(2) . . ?
C51 P4 C65 101.2(2) . . ?
C59 P4 Cu1 114.91(15) . . ?
C51 P4 Cu1 112.87(14) . . ?
C65 P4 Cu1 117.55(15) . . ?
C18 O1 C35 119.3(3) . . ?
C50 O2 C36 119.6(3) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 P1 123.1(3) . . ?
C2 C1 P1 118.1(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 119.3(4) . . ?
C12 C7 P1 117.3(4) . . ?
C8 C7 P1 123.4(4) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 118.6(4) . . ?
C18 C13 P1 118.4(3) . . ?
C14 C13 P1 122.3(3) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 C19 122.2(4) . . ?
C16 C15 C19 120.1(4) . . ?
C17 C16 C15 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 P2 119.0(3) . . ?
C16 C17 P2 122.7(3) . . ?
O1 C18 C13 115.5(4) . . ?
O1 C18 C17 122.0(4) . . ?
C13 C18 C17 121.8(4) . . ?
C20 C19 C22 107.1(4) . . ?
C20 C19 C21 109.7(4) . . ?
C22 C19 C21 109.6(4) . . ?
C20 C19 C15 112.0(4) . . ?
C22 C19 C15 109.4(4) . . ?
C21 C19 C15 109.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C28 C23 H23 120.1 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 P2 122.2(4) . . ?
C23 C24 P2 118.8(3) . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 119.1(4) . . ?
C30 C29 P2 122.5(4) . . ?
C34 C29 P2 118.0(4) . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 121.5(6) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 119.6(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.4(5) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
O1 C35 C36 104.4(4) . . ?
O1 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O1 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
O2 C36 C35 104.8(3) . . ?
O2 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
O2 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C42 C37 C38 118.6(4) . . ?
C42 C37 P3 118.5(3) . . ?
C38 C37 P3 122.9(3) . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 121.4(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 C48 119.1(5) . . ?
C44 C43 P3 123.7(4) . . ?
C48 C43 P3 117.2(4) . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 119.6(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C43 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 119.4(4) . . ?
C50 C49 P3 113.9(3) . . ?
C54 C49 P3 126.7(3) . . ?
C49 C50 O2 116.3(4) . . ?
C49 C50 C51 122.3(4) . . ?
O2 C50 C51 121.0(4) . . ?
C50 C51 C52 116.6(4) . . ?
C50 C51 P4 120.9(3) . . ?
C52 C51 P4 122.1(4) . . ?
C53 C52 C51 122.8(4) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C52 C53 C54 117.9(4) . . ?
C52 C53 C55 119.7(4) . . ?
C54 C53 C55 122.4(4) . . ?
C49 C54 C53 120.8(4) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C58 C55 C57 117.9(6) . . ?
C56' C55 C57' 118.3(8) . . ?
C58 C55 C53 116.7(5) . . ?
C56' C55 C53 116.0(7) . . ?
C57 C55 C53 110.7(5) . . ?
C57' C55 C53 116.4(8) . . ?
C58 C55 C56 102.4(5) . . ?
C57 C55 C56 102.0(5) . . ?
C53 C55 C56 104.5(5) . . ?
C56' C55 C58' 102.4(6) . . ?
C57' C55 C58' 101.0(6) . . ?
C53 C55 C58' 97.2(6) . . ?
C55 C56 H56D 109.6 . . ?
C55 C56 H56E 109.0 . . ?
H56D C56 H56E 109.5 . . ?
C55 C56 H56F 109.8 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C55 C57 H57D 109.9 . . ?
C55 C57 H57E 109.6 . . ?
H57D C57 H57E 109.5 . . ?
C55 C57 H57F 109.0 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C55 C58 H58D 108.3 . . ?
C55 C58 H58E 110.3 . . ?
H58D C58 H58E 109.5 . . ?
C55 C58 H58F 109.7 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C55 C56' H56A 108.6 . . ?
C55 C56' H56B 109.0 . . ?
H56A C56' H56B 109.5 . . ?
C55 C56' H56C 110.7 . . ?
H56A C56' H56C 109.5 . . ?
H56B C56' H56C 109.5 . . ?
C55 C57' H57A 108.4 . . ?
C55 C57' H57B 111.7 . . ?
H57A C57' H57B 109.5 . . ?
C55 C57' H57C 108.3 . . ?
H57A C57' H57C 109.5 . . ?
H57B C57' H57C 109.5 . . ?
C55 C58' H58A 109.9 . . ?
C55 C58' H58B 109.5 . . ?
H58A C58' H58B 109.4 . . ?
C55 C58' H58C 109.1 . . ?
H58A C58' H58C 109.5 . . ?
H58B C58' H58C 109.5 . . ?
C60 C59 C64 118.9(4) . . ?
C60 C59 P4 117.4(3) . . ?
C64 C59 P4 123.7(4) . . ?
C59 C60 C61 121.2(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 119.5(5) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.6(5) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 119.3(5) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C70 C65 C66 119.4(4) . . ?
C70 C65 P4 122.6(3) . . ?
C66 C65 P4 117.8(4) . . ?
C67 C66 C65 120.5(5) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 119.4(5) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 120.1(5) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.2(5) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?
O5 Cl1 O4 111.50(19) . . ?
O5 Cl1 O3 109.48(19) . . ?
O4 Cl1 O3 109.56(19) . . ?
O5 Cl1 O6 109.48(19) . . ?
O4 Cl1 O6 107.60(19) . . ?
O3 Cl1 O6 109.17(19) . . ?
Cl1 O3 Cu1 128.44(18) . . ?
Cl1 O6 Cu2 126.19(19) . . ?
O7 Cl2 O9 110.1(4) . . ?
O7 Cl2 O10 110.4(4) . . ?
O9 Cl2 O10 110.2(4) . . ?
O9' Cl2 O10' 111.1(6) . . ?
O9' Cl2 O8' 110.5(6) . . ?
O10' Cl2 O8' 110.9(6) . . ?
O7 Cl2 O8 108.5(4) . . ?
O9 Cl2 O8 109.2(4) . . ?
O10 Cl2 O8 108.4(4) . . ?
O9' Cl2 O7' 107.5(6) . . ?
O10' Cl2 O7' 108.9(5) . . ?
O8' Cl2 O7' 107.8(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
C7 P1 C1 C6 120.6(4) . . . . ?
C13 P1 C1 C6 12.7(4) . . . . ?
Cu1 P1 C1 C6 -110.4(4) . . . . ?
C7 P1 C1 C2 -60.6(4) . . . . ?
C13 P1 C1 C2 -168.5(4) . . . . ?
Cu1 P1 C1 C2 68.4(4) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
P1 C1 C2 C3 -179.8(4) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C1 1.0(8) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
P1 C1 C6 C5 178.5(4) . . . . ?
C1 P1 C7 C12 168.3(4) . . . . ?
C13 P1 C7 C12 -82.5(4) . . . . ?
Cu1 P1 C7 C12 42.2(4) . . . . ?
C1 P1 C7 C8 -10.3(5) . . . . ?
C13 P1 C7 C8 98.9(4) . . . . ?
Cu1 P1 C7 C8 -136.3(4) . . . . ?
C12 C7 C8 C9 -2.2(8) . . . . ?
P1 C7 C8 C9 176.3(4) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 C11 2.3(10) . . . . ?
C9 C10 C11 C12 -2.4(9) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C8 C7 C12 C11 2.2(7) . . . . ?
P1 C7 C12 C11 -176.4(4) . . . . ?
C1 P1 C13 C18 -100.2(3) . . . . ?
C7 P1 C13 C18 151.5(3) . . . . ?
Cu1 P1 C13 C18 23.3(4) . . . . ?
C1 P1 C13 C14 89.0(4) . . . . ?
C7 P1 C13 C14 -19.3(4) . . . . ?
Cu1 P1 C13 C14 -147.5(3) . . . . ?
C18 C13 C14 C15 -0.4(6) . . . . ?
P1 C13 C14 C15 170.4(3) . . . . ?
C13 C14 C15 C16 -4.7(6) . . . . ?
C13 C14 C15 C19 177.0(4) . . . . ?
C14 C15 C16 C17 3.3(6) . . . . ?
C19 C15 C16 C17 -178.3(4) . . . . ?
C15 C16 C17 C18 3.1(6) . . . . ?
C15 C16 C17 P2 -165.8(3) . . . . ?
C29 P2 C17 C18 108.3(3) . . . . ?
C24 P2 C17 C18 -142.0(3) . . . . ?
Cu2 P2 C17 C18 -16.3(4) . . . . ?
C29 P2 C17 C16 -83.0(4) . . . . ?
C24 P2 C17 C16 26.6(4) . . . . ?
Cu2 P2 C17 C16 152.3(3) . . . . ?
C35 O1 C18 C13 116.4(4) . . . . ?
C35 O1 C18 C17 -72.6(5) . . . . ?
C14 C13 C18 O1 178.2(4) . . . . ?
P1 C13 C18 O1 7.0(5) . . . . ?
C14 C13 C18 C17 7.2(6) . . . . ?
P1 C13 C18 C17 -164.0(3) . . . . ?
C16 C17 C18 O1 -178.8(4) . . . . ?
P2 C17 C18 O1 -9.6(5) . . . . ?
C16 C17 C18 C13 -8.4(6) . . . . ?
P2 C17 C18 C13 160.9(3) . . . . ?
C14 C15 C19 C20 0.8(6) . . . . ?
C16 C15 C19 C20 -177.5(4) . . . . ?
C14 C15 C19 C22 119.4(5) . . . . ?
C16 C15 C19 C22 -58.9(6) . . . . ?
C14 C15 C19 C21 -120.9(5) . . . . ?
C16 C15 C19 C21 60.8(6) . . . . ?
C28 C23 C24 C25 -0.3(7) . . . . ?
C28 C23 C24 P2 178.6(4) . . . . ?
C29 P2 C24 C25 26.8(4) . . . . ?
C17 P2 C24 C25 -85.1(4) . . . . ?
Cu2 P2 C24 C25 148.6(3) . . . . ?
C29 P2 C24 C23 -152.2(4) . . . . ?
C17 P2 C24 C23 95.9(4) . . . . ?
Cu2 P2 C24 C23 -30.4(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
P2 C24 C25 C26 -177.8(4) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C26 C27 C28 C23 0.4(8) . . . . ?
C24 C23 C28 C27 -0.4(7) . . . . ?
C24 P2 C29 C30 -125.6(4) . . . . ?
C17 P2 C29 C30 -15.7(4) . . . . ?
Cu2 P2 C29 C30 111.0(4) . . . . ?
C24 P2 C29 C34 61.4(4) . . . . ?
C17 P2 C29 C34 171.3(3) . . . . ?
Cu2 P2 C29 C34 -62.1(4) . . . . ?
C34 C29 C30 C31 0.2(7) . . . . ?
P2 C29 C30 C31 -172.8(4) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C29 0.1(7) . . . . ?
C30 C29 C34 C33 -0.3(7) . . . . ?
P2 C29 C34 C33 173.0(4) . . . . ?
C18 O1 C35 C36 -175.1(4) . . . . ?
C50 O2 C36 C35 -175.3(4) . . . . ?
O1 C35 C36 O2 -39.7(5) . . . . ?
C43 P3 C37 C42 -100.8(4) . . . . ?
C49 P3 C37 C42 149.1(4) . . . . ?
Cu2 P3 C37 C42 32.7(4) . . . . ?
C43 P3 C37 C38 81.7(4) . . . . ?
C49 P3 C37 C38 -28.3(5) . . . . ?
Cu2 P3 C37 C38 -144.8(4) . . . . ?
C42 C37 C38 C39 3.2(8) . . . . ?
P3 C37 C38 C39 -179.4(4) . . . . ?
C37 C38 C39 C40 -1.9(9) . . . . ?
C38 C39 C40 C41 0.3(9) . . . . ?
C39 C40 C41 C42 -0.2(8) . . . . ?
C40 C41 C42 C37 1.7(7) . . . . ?
C38 C37 C42 C41 -3.1(7) . . . . ?
P3 C37 C42 C41 179.3(4) . . . . ?
C37 P3 C43 C44 -38.4(4) . . . . ?
C49 P3 C43 C44 69.4(4) . . . . ?
Cu2 P3 C43 C44 -168.7(3) . . . . ?
C37 P3 C43 C48 141.0(4) . . . . ?
C49 P3 C43 C48 -111.2(4) . . . . ?
Cu2 P3 C43 C48 10.7(4) . . . . ?
C48 C43 C44 C45 2.3(7) . . . . ?
P3 C43 C44 C45 -178.3(4) . . . . ?
C43 C44 C45 C46 -2.3(8) . . . . ?
C44 C45 C46 C47 0.7(8) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C43 -0.7(8) . . . . ?
C44 C43 C48 C47 -0.9(7) . . . . ?
P3 C43 C48 C47 179.8(4) . . . . ?
C43 P3 C49 C50 163.4(3) . . . . ?
C37 P3 C49 C50 -85.7(3) . . . . ?
Cu2 P3 C49 C50 34.5(3) . . . . ?
C43 P3 C49 C54 -16.1(4) . . . . ?
C37 P3 C49 C54 94.8(4) . . . . ?
Cu2 P3 C49 C54 -144.9(3) . . . . ?
C54 C49 C50 O2 177.1(4) . . . . ?
P3 C49 C50 O2 -2.4(5) . . . . ?
C54 C49 C50 C51 3.7(6) . . . . ?
P3 C49 C50 C51 -175.8(3) . . . . ?
C36 O2 C50 C49 113.5(4) . . . . ?
C36 O2 C50 C51 -73.0(5) . . . . ?
C49 C50 C51 C52 -4.4(6) . . . . ?
O2 C50 C51 C52 -177.5(4) . . . . ?
C49 C50 C51 P4 168.6(3) . . . . ?
O2 C50 C51 P4 -4.5(5) . . . . ?
C59 P4 C51 C50 95.6(4) . . . . ?
C65 P4 C51 C50 -157.5(3) . . . . ?
Cu1 P4 C51 C50 -31.0(4) . . . . ?
C59 P4 C51 C52 -91.8(4) . . . . ?
C65 P4 C51 C52 15.1(4) . . . . ?
Cu1 P4 C51 C52 141.6(3) . . . . ?
C50 C51 C52 C53 1.7(7) . . . . ?
P4 C51 C52 C53 -171.2(4) . . . . ?
C51 C52 C53 C54 1.6(7) . . . . ?
C51 C52 C53 C55 179.4(5) . . . . ?
C50 C49 C54 C53 -0.2(6) . . . . ?
P3 C49 C54 C53 179.3(3) . . . . ?
C52 C53 C54 C49 -2.4(7) . . . . ?
C55 C53 C54 C49 179.9(5) . . . . ?
C52 C53 C55 C58 -176.3(7) . . . . ?
C54 C53 C55 C58 1.5(9) . . . . ?
C52 C53 C55 C56' -124.1(8) . . . . ?
C54 C53 C55 C56' 53.6(9) . . . . ?
C52 C53 C55 C57 45.1(7) . . . . ?
C54 C53 C55 C57 -137.2(5) . . . . ?
C52 C53 C55 C57' 22.1(9) . . . . ?
C54 C53 C55 C57' -160.1(7) . . . . ?
C52 C53 C55 C56 -64.0(6) . . . . ?
C54 C53 C55 C56 113.7(6) . . . . ?
C52 C53 C55 C58' 128.3(6) . . . . ?
C54 C53 C55 C58' -54.0(7) . . . . ?
C51 P4 C59 C60 -166.3(4) . . . . ?
C65 P4 C59 C60 88.0(4) . . . . ?
Cu1 P4 C59 C60 -40.9(4) . . . . ?
C51 P4 C59 C64 14.5(4) . . . . ?
C65 P4 C59 C64 -91.3(4) . . . . ?
Cu1 P4 C59 C64 139.8(3) . . . . ?
C64 C59 C60 C61 2.0(7) . . . . ?
P4 C59 C60 C61 -177.3(4) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C60 C61 C62 C63 0.1(8) . . . . ?
C61 C62 C63 C64 0.3(8) . . . . ?
C60 C59 C64 C63 -1.5(7) . . . . ?
P4 C59 C64 C63 177.7(3) . . . . ?
C62 C63 C64 C59 0.4(7) . . . . ?
C59 P4 C65 C70 15.3(4) . . . . ?
C51 P4 C65 C70 -94.1(4) . . . . ?
Cu1 P4 C65 C70 142.5(4) . . . . ?
C59 P4 C65 C66 -168.6(4) . . . . ?
C51 P4 C65 C66 82.0(4) . . . . ?
Cu1 P4 C65 C66 -41.3(4) . . . . ?
C70 C65 C66 C67 -1.0(7) . . . . ?
P4 C65 C66 C67 -177.2(4) . . . . ?
C65 C66 C67 C68 0.6(8) . . . . ?
C66 C67 C68 C69 0.2(8) . . . . ?
C67 C68 C69 C70 -0.7(8) . . . . ?
C68 C69 C70 C65 0.4(8) . . . . ?
C66 C65 C70 C69 0.5(7) . . . . ?
P4 C65 C70 C69 176.5(4) . . . . ?
O5 Cl1 O3 Cu1 17.9(3) . . . . ?
O4 Cl1 O3 Cu1 140.5(2) . . . . ?
O6 Cl1 O3 Cu1 -101.9(2) . . . . ?
O5 Cl1 O6 Cu2 -36.1(3) . . . . ?
O4 Cl1 O6 Cu2 -157.4(2) . . . . ?
O3 Cl1 O6 Cu2 83.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C66 H66 O5 0.93 2.61 3.174(6) 119.9 3_556 yes
C64 H64 O7'^d 0.93 2.52 3.375(17) 152.9 2_645 yes
C64 H64 O8^c 0.93 2.45 3.173(9) 134.7 2_645 yes
C35 H35B O10'^d 0.97 2.49 3.196(10) 129.9 3_666 yes
C35 H35B O9^c 0.97 2.38 3.180(8) 138.9 3_666 yes
C30 H30 O10'^d 0.93 2.35 3.189(14) 150.5 3_666 yes
C30 H30 O9^c 0.93 2.64 3.352(10) 133.4 3_666 yes
C6 H6 O10'^d 0.93 2.39 3.232(14) 150.8 3_666 yes
C66 H66 O5 0.93 2.61 3.174(6) 119.9 3_556 yes
C64 H64 O8^c 0.93 2.45 3.173(9) 134.7 2_645 yes
C35 H35B O9^c 0.97 2.38 3.180(8) 138.9 3_666 yes
C30 H30 O10'^d 0.93 2.35 3.189(14) 150.5 3_666 yes
C30 H30 O9^c 0.93 2.64 3.352(10) 133.4 3_666 yes
C6 H6 O10'^d 0.93 2.39 3.232(14) 150.8 3_666 yes
C6 H6 O9^c 0.93 2.70 3.422(11) 134.5 3_666 yes
C6 H6 O9^c 0.93 2.70 3.422(11) 134.5 3_666 yes
C6 H6 O10'^d 0.93 2.39 3.232(14) 150.8 3_666 yes
C30 H30 O9^c 0.93 2.64 3.352(10) 133.4 3_666 yes
C30 H30 O10'^d 0.93 2.35 3.189(14) 150.5 3_666 yes
C35 H35B O9^c 0.97 2.38 3.180(8) 138.9 3_666 yes
C64 H64 O8^c 0.93 2.45 3.173(9) 134.7 2_645 yes
C66 H66 O5 0.93 2.61 3.174(6) 119.9 3_556 yes
C6 H6 O9^c 0.93 2.70 3.422(11) 134.5 3_666 yes
C6 H6 O10'^d 0.93 2.39 3.232(14) 150.8 3_666 yes
C30 H30 O9^c 0.93 2.64 3.352(10) 133.4 3_666 yes
C30 H30 O10'^d 0.93 2.35 3.189(14) 150.5 3_666 yes
C35 H35B O9^c 0.97 2.38 3.180(8) 138.9 3_666 yes
C64 H64 O8^c 0.93 2.45 3.173(9) 134.7 2_645 yes
C66 H66 O5 0.93 2.61 3.174(6) 119.9 3_556 yes

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1849192'
_audit_update_record             
;
2018-08-18 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H76 Cl10 Cu2 O9 P4 S'
_chemical_formula_sum            'C80 H76 Cl10 Cu2 O9 P4 S'
_chemical_formula_weight         1818.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.061(4)
_cell_length_b                   23.316(5)
_cell_length_c                   17.798(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8325(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    386(2)
_cell_measurement_reflns_used    30160
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.988
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      386(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            60785
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.339
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14685
_reflns_number_gt                14183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+7.1266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.588(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14685
_refine_ls_number_parameters     988
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.69047(4) 0.44292(3) 0.53597(4) 0.01563(17) Uani 1 1 d . . . . .
Cu2 Cu 0.69659(4) 0.42737(3) 0.78444(4) 0.01592(17) Uani 1 1 d . . . . .
O1 O 0.75642(19) 0.38737(17) 0.6758(2) 0.0159(9) Uani 1 1 d . . . . .
O2 O 0.7485(2) 0.49034(17) 0.6421(2) 0.0159(9) Uani 1 1 d . . . . .
P1 P 0.72240(8) 0.35293(7) 0.51349(8) 0.0159(3) Uani 1 1 d . . . . .
P2 P 0.73389(8) 0.33948(7) 0.82005(8) 0.0142(3) Uani 1 1 d . . . . .
P3 P 0.71735(8) 0.51970(7) 0.80824(8) 0.0155(3) Uani 1 1 d . . . . .
P4 P 0.71165(8) 0.53560(7) 0.50105(9) 0.0153(3) Uani 1 1 d . . . . .
S1 S 0.57148(7) 0.42885(7) 0.65688(10) 0.0195(3) Uani 1 1 d . . . . .
O3 O 0.6088(2) 0.4635(2) 0.6034(3) 0.0321(12) Uani 1 1 d . . . . .
O4 O 0.6096(2) 0.4116(2) 0.7229(3) 0.0259(11) Uani 1 1 d . . . . .
O5 O 0.5399(2) 0.3799(2) 0.6201(3) 0.0290(11) Uani 1 1 d . . . . .
C1 C 0.8034(3) 0.3436(3) 0.4676(4) 0.0200(14) Uani 1 1 d . . . . .
C2 C 0.8238(5) 0.3826(4) 0.4151(5) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.797531 0.414458 0.404676 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8834(6) 0.3748(4) 0.3773(7) 0.072(4) Uani 1 1 d . . . . .
H3 H 0.896469 0.401618 0.341495 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9229(4) 0.3294(4) 0.3909(5) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.962507 0.324650 0.364548 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9044(5) 0.2911(5) 0.4431(5) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.932005 0.259983 0.453162 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8446(4) 0.2968(4) 0.4827(5) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.832400 0.269798 0.518553 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6656(3) 0.3162(3) 0.4488(3) 0.0208(14) Uani 1 1 d . . . . .
C8 C 0.6872(4) 0.2801(3) 0.3921(4) 0.0301(17) Uani 1 1 d . . . . .
H8 H 0.732213 0.271021 0.387835 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6415(4) 0.2574(3) 0.3418(4) 0.0367(19) Uani 1 1 d . . . . .
H9 H 0.656486 0.233366 0.303705 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5751(4) 0.2695(3) 0.3470(4) 0.0355(18) Uani 1 1 d . . . . .
H10 H 0.545269 0.253819 0.312631 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5526(4) 0.3048(4) 0.4027(4) 0.0364(19) Uani 1 1 d . . . . .
H11 H 0.507443 0.313403 0.405979 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5974(4) 0.3283(3) 0.4553(4) 0.0305(17) Uani 1 1 d . . . . .
H12 H 0.581939 0.351678 0.493886 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7279(3) 0.3063(3) 0.5963(3) 0.0143(13) Uani 1 1 d . . . . .
C14 C 0.7126(3) 0.2476(3) 0.5933(3) 0.0187(13) Uani 1 1 d . . . . .
H14 H 0.702979 0.231208 0.546939 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7114(3) 0.2129(3) 0.6571(4) 0.0174(13) Uani 1 1 d . . . . .
C16 C 0.7215(3) 0.2400(3) 0.7269(3) 0.0182(13) Uani 1 1 d . . . . .
H16 H 0.718216 0.218437 0.770766 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7364(3) 0.2982(3) 0.7319(3) 0.0160(13) Uani 1 1 d . . . . .
C18 C 0.7426(3) 0.3297(2) 0.6673(4) 0.0147(12) Uani 1 1 d . . . . .
C19 C 0.6979(3) 0.1485(3) 0.6537(4) 0.0245(15) Uani 1 1 d . . . . .
C20 C 0.6755(4) 0.1285(3) 0.5755(4) 0.0321(17) Uani 1 1 d . . . . .
H20A H 0.709826 0.136913 0.539552 0.048 Uiso 1 1 calc R U . . .
H20B H 0.635318 0.148172 0.561637 0.048 Uiso 1 1 calc R U . . .
H20C H 0.667454 0.087935 0.576438 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7625(4) 0.1163(3) 0.6743(5) 0.0400(19) Uani 1 1 d . . . . .
H21A H 0.776175 0.126917 0.724035 0.060 Uiso 1 1 calc R U . . .
H21B H 0.796918 0.126222 0.639118 0.060 Uiso 1 1 calc R U . . .
H21C H 0.754594 0.075724 0.672374 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6436(4) 0.1315(3) 0.7106(4) 0.0365(19) Uani 1 1 d . . . . .
H22A H 0.604159 0.153792 0.701602 0.055 Uiso 1 1 calc R U . . .
H22B H 0.659354 0.138630 0.760705 0.055 Uiso 1 1 calc R U . . .
H22C H 0.633426 0.091507 0.705088 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6852(3) 0.2957(3) 0.8827(3) 0.0170(13) Uani 1 1 d . . . . .
C24 C 0.6174(3) 0.3063(3) 0.8886(4) 0.0253(15) Uani 1 1 d . . . . .
H24 H 0.598125 0.335197 0.859905 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5779(4) 0.2742(3) 0.9369(4) 0.0337(18) Uani 1 1 d . . . . .
H25 H 0.532329 0.281069 0.939666 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6069(4) 0.2315(4) 0.9814(4) 0.0363(19) Uani 1 1 d . . . . .
H26 H 0.581024 0.210290 1.014628 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6734(4) 0.2214(3) 0.9753(4) 0.0362(18) Uani 1 1 d . . . . .
H27 H 0.692483 0.192813 1.004783 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7133(4) 0.2518(3) 0.9274(4) 0.0252(15) Uani 1 1 d . . . . .
H28 H 0.758639 0.243733 0.924245 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8179(3) 0.3371(3) 0.8585(4) 0.0177(14) Uani 1 1 d . . . . .
C30 C 0.8266(3) 0.3515(3) 0.9344(4) 0.0226(15) Uani 1 1 d . . . . .
H30 H 0.789842 0.360606 0.963948 0.027 Uiso 1 1 calc R U . . .
C31 C 0.8898(4) 0.3521(3) 0.9653(4) 0.0318(18) Uani 1 1 d . . . . .
H31 H 0.895419 0.362233 1.015473 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9443(4) 0.3379(3) 0.9228(4) 0.0324(18) Uani 1 1 d . . . . .
H32 H 0.986427 0.336829 0.944545 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9366(4) 0.3254(3) 0.8483(5) 0.0367(19) Uani 1 1 d . . . . .
H33 H 0.973831 0.318357 0.818590 0.044 Uiso 1 1 calc R U . . .
C34 C 0.8733(3) 0.3231(3) 0.8166(4) 0.0246(15) Uani 1 1 d . . . . .
H34 H 0.868267 0.311948 0.766782 0.029 Uiso 1 1 calc R U . . .
C35 C 0.8181(3) 0.4106(3) 0.6487(3) 0.0165(13) Uani 1 1 d . . . . .
H35A H 0.822624 0.404507 0.595041 0.020 Uiso 1 1 calc R U . . .
H35B H 0.855747 0.392971 0.674055 0.020 Uiso 1 1 calc R U . . .
C36 C 0.8140(3) 0.4736(3) 0.6667(4) 0.0147(12) Uani 1 1 d . . . . .
H36A H 0.819355 0.480109 0.720181 0.018 Uiso 1 1 calc R U . . .
H36B H 0.848136 0.494832 0.639929 0.018 Uiso 1 1 calc R U . . .
C37 C 0.6558(3) 0.5774(3) 0.4422(4) 0.0187(14) Uani 1 1 d . . . . .
C38 C 0.5880(4) 0.5661(3) 0.4490(4) 0.0337(18) Uani 1 1 d . . . . .
H38 H 0.573467 0.536335 0.479630 0.040 Uiso 1 1 calc R U . . .
C39 C 0.5418(4) 0.5992(4) 0.4102(5) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.496448 0.591684 0.414815 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5642(4) 0.6441(4) 0.3636(5) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.533699 0.666277 0.337081 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6310(4) 0.6551(3) 0.3576(4) 0.0309(17) Uani 1 1 d . . . . .
H41 H 0.645816 0.685041 0.327428 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6765(3) 0.6217(3) 0.3965(4) 0.0227(15) Uani 1 1 d . . . . .
H42 H 0.721785 0.629330 0.391761 0.027 Uiso 1 1 calc R U . . .
C43 C 0.7946(3) 0.5475(3) 0.4627(3) 0.0158(13) Uani 1 1 d . . . . .
C44 C 0.8464(3) 0.5692(3) 0.5064(3) 0.0174(13) Uani 1 1 d . . . . .
H44 H 0.837661 0.582152 0.554901 0.021 Uiso 1 1 calc R U . . .
C45 C 0.9109(3) 0.5717(3) 0.4782(4) 0.0238(15) Uani 1 1 d . . . . .
H45 H 0.945095 0.585761 0.508295 0.029 Uiso 1 1 calc R U . . .
C46 C 0.9248(4) 0.5537(3) 0.4061(4) 0.0255(16) Uani 1 1 d . . . . .
H46 H 0.967959 0.555443 0.387310 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8730(4) 0.5327(3) 0.3620(4) 0.0267(16) Uani 1 1 d . . . . .
H47 H 0.881950 0.520896 0.313158 0.032 Uiso 1 1 calc R U . . .
C48 C 0.8075(3) 0.5290(3) 0.3894(4) 0.0214(14) Uani 1 1 d . . . . .
H48 H 0.773496 0.514556 0.359463 0.026 Uiso 1 1 calc R U . . .
C49 C 0.7083(3) 0.5756(3) 0.5899(4) 0.0165(13) Uani 1 1 d . . . . .
C50 C 0.7255(3) 0.5452(3) 0.6536(4) 0.0157(13) Uani 1 1 d . . . . .
C51 C 0.7110(3) 0.5663(3) 0.7256(4) 0.0151(13) Uani 1 1 d . . . . .
C52 C 0.6845(3) 0.6218(3) 0.7305(4) 0.0200(14) Uani 1 1 d . . . . .
H52 H 0.675537 0.636907 0.777810 0.024 Uiso 1 1 calc R U . . .
C53 C 0.6712(3) 0.6551(3) 0.6678(4) 0.0230(14) Uani 1 1 d . . . . .
C54 C 0.6822(3) 0.6306(3) 0.5969(4) 0.0221(15) Uani 1 1 d . . . . .
H54 H 0.671861 0.651495 0.553945 0.026 Uiso 1 1 calc R U . . .
C55 C 0.6434(4) 0.7160(3) 0.6767(4) 0.0377(19) Uani 1 1 d D U . . .
C56 C 0.5782(5) 0.7137(5) 0.7209(6) 0.042(3) Uani 0.661(10) 1 d D U P A 1
H56D H 0.545298 0.693392 0.692164 0.064 Uiso 0.661(10) 1 d R U P A 1
H56E H 0.585557 0.694232 0.767643 0.064 Uiso 0.661(10) 1 d R U P A 1
H56F H 0.562756 0.751991 0.730603 0.064 Uiso 0.661(10) 1 d R U P A 1
C57 C 0.6954(6) 0.7505(5) 0.7277(6) 0.053(4) Uani 0.661(10) 1 d D U P A 1
H57D H 0.680007 0.789091 0.734932 0.079 Uiso 0.661(10) 1 d R U P A 1
H57E H 0.699568 0.731861 0.775572 0.079 Uiso 0.661(10) 1 d R U P A 1
H57F H 0.738037 0.751131 0.703172 0.079 Uiso 0.661(10) 1 d R U P A 1
C58 C 0.6360(6) 0.7490(5) 0.6042(5) 0.044(3) Uani 0.661(10) 1 d D U P A 1
H58D H 0.604859 0.729497 0.572220 0.066 Uiso 0.661(10) 1 d R U P A 1
H58E H 0.620039 0.787037 0.614460 0.066 Uiso 0.661(10) 1 d R U P A 1
H58F H 0.678519 0.751237 0.579630 0.066 Uiso 0.661(10) 1 d R U P A 1
C56' C 0.6194(12) 0.7323(10) 0.7540(7) 0.051(6) Uani 0.339(10) 1 d D U P A 2
H56A H 0.656514 0.733557 0.787932 0.077 Uiso 0.339(10) 1 d R U P A 2
H56B H 0.598545 0.769296 0.751902 0.077 Uiso 0.339(10) 1 d R U P A 2
H56C H 0.587674 0.704373 0.771282 0.077 Uiso 0.339(10) 1 d R U P A 2
C57' C 0.6896(10) 0.7599(9) 0.6404(12) 0.056(7) Uani 0.339(10) 1 d D U P A 2
H57A H 0.729040 0.762270 0.670858 0.084 Uiso 0.339(10) 1 d R U P A 2
H57B H 0.701490 0.747822 0.590638 0.084 Uiso 0.339(10) 1 d R U P A 2
H57C H 0.668610 0.796842 0.638188 0.084 Uiso 0.339(10) 1 d R U P A 2
C58' C 0.5780(9) 0.7143(10) 0.6242(12) 0.058(7) Uani 0.339(10) 1 d D U P A 2
H58A H 0.556207 0.750928 0.625414 0.086 Uiso 0.339(10) 1 d R U P A 2
H58B H 0.591729 0.705888 0.573703 0.086 Uiso 0.339(10) 1 d R U P A 2
H58C H 0.547709 0.685188 0.641243 0.086 Uiso 0.339(10) 1 d R U P A 2
C59 C 0.7989(3) 0.5363(3) 0.8487(3) 0.0171(13) Uani 1 1 d . . . . .
C60 C 0.8258(3) 0.4990(3) 0.9000(4) 0.0255(15) Uani 1 1 d . . . . .
H60 H 0.802658 0.465663 0.912225 0.031 Uiso 1 1 calc R U . . .
C61 C 0.8865(4) 0.5098(3) 0.9338(4) 0.0328(18) Uani 1 1 d . . . . .
H61 H 0.903821 0.484118 0.968637 0.039 Uiso 1 1 calc R U . . .
C62 C 0.9210(4) 0.5585(3) 0.9159(4) 0.0330(19) Uani 1 1 d . . . . .
H62 H 0.961603 0.566172 0.939058 0.040 Uiso 1 1 calc R U . . .
C63 C 0.8957(4) 0.5966(4) 0.8632(5) 0.042(2) Uani 1 1 d . . . . .
H63 H 0.919552 0.629326 0.850246 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8343(4) 0.5855(3) 0.8298(4) 0.0322(18) Uani 1 1 d . . . . .
H64 H 0.816859 0.611029 0.794782 0.039 Uiso 1 1 calc R U . . .
C65 C 0.6587(3) 0.5511(3) 0.8749(3) 0.0192(14) Uani 1 1 d . . . . .
C66 C 0.6774(4) 0.5922(4) 0.9272(4) 0.0365(19) Uani 1 1 d . . . . .
H66 H 0.721103 0.605551 0.928147 0.044 Uiso 1 1 calc R U . . .
C67 C 0.6315(4) 0.6132(4) 0.9779(4) 0.049(2) Uani 1 1 d . . . . .
H67 H 0.643969 0.641466 1.011952 0.059 Uiso 1 1 calc R U . . .
C68 C 0.5672(4) 0.5924(4) 0.9782(4) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.536834 0.605467 1.013715 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5485(4) 0.5528(4) 0.9265(5) 0.050(2) Uani 1 1 d . . . . .
H69 H 0.504548 0.540040 0.925539 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5940(4) 0.5312(4) 0.8752(5) 0.0373(19) Uani 1 1 d . . . . .
H70 H 0.580830 0.503271 0.840904 0.045 Uiso 1 1 calc R U . . .
C71 C 0.3576(5) 0.5759(4) 0.8007(5) 0.052(2) Uani 1 1 d . . . . .
H71A H 0.359066 0.567903 0.853625 0.078 Uiso 1 1 calc R U . . .
H71B H 0.314267 0.566511 0.781478 0.078 Uiso 1 1 calc R U . . .
H71C H 0.366442 0.615859 0.792450 0.078 Uiso 1 1 calc R U . . .
C72 C 0.4100(4) 0.5401(3) 0.7606(4) 0.0352(18) Uani 1 1 d . . . . .
C73 C 0.4677(4) 0.5653(3) 0.7316(5) 0.043(2) Uani 1 1 d . . . . .
H73 H 0.473651 0.604784 0.735244 0.052 Uiso 1 1 calc R U . . .
C74 C 0.5163(4) 0.5317(4) 0.6972(5) 0.041(2) Uani 1 1 d . . . . .
H74 H 0.554935 0.548692 0.678638 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5072(3) 0.4727(3) 0.6906(4) 0.0269(16) Uani 1 1 d . . . . .
C76 C 0.4481(4) 0.4486(3) 0.7156(4) 0.0361(18) Uani 1 1 d . . . . .
H76 H 0.440911 0.409503 0.709220 0.043 Uiso 1 1 calc R U . . .
C77 C 0.4000(4) 0.4815(3) 0.7495(5) 0.040(2) Uani 1 1 d . . . . .
H77 H 0.360370 0.464608 0.765265 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94953(9) 0.65850(8) 0.66945(10) 0.0346(4) Uani 1 1 d . . . . .
O6 O 0.9137(4) 0.7114(3) 0.6700(4) 0.069(2) Uani 1 1 d . . . . .
O7 O 0.9908(4) 0.6545(3) 0.7347(3) 0.060(2) Uani 1 1 d . . . . .
O8 O 0.9904(3) 0.6555(2) 0.6034(3) 0.0362(13) Uani 1 1 d . . . . .
O9 O 0.9032(3) 0.6109(3) 0.6684(3) 0.0471(14) Uani 1 1 d . . . . .
C78 C 0.6734(5) 0.4165(5) 0.0962(6) 0.066(3) Uani 1 1 d . . . . .
H78 H 0.645988 0.439227 0.130683 0.079 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7582(2) 0.4280(2) 0.1177(2) 0.1215(14) Uani 1 1 d . U . . .
Cl3 Cl 0.6560(2) 0.43749(16) 0.00398(19) 0.0955(11) Uani 1 1 d . . . . .
Cl4 Cl 0.6535(2) 0.34425(14) 0.10729(19) 0.0954(11) Uani 1 1 d . . . . .
C79 C 0.4908(4) 0.2622(3) 0.6422(4) 0.0395(19) Uani 1 1 d . . . . .
H79 H 0.511219 0.284149 0.601330 0.047 Uiso 1 1 calc R U . . .
Cl5 Cl 0.48656(12) 0.18860(10) 0.61670(15) 0.0606(7) Uani 1 1 d . . . . .
Cl6 Cl 0.40911(9) 0.28738(8) 0.65830(13) 0.0415(4) Uani 1 1 d . . . . .
Cl7 Cl 0.54035(10) 0.26867(9) 0.72502(11) 0.0404(5) Uani 1 1 d . . . . .
C80 C 0.9993(4) 0.5035(4) 0.6568(5) 0.042(2) Uani 1 1 d . . . . .
H80 H 0.971115 0.537458 0.649664 0.051 Uiso 1 1 calc R U . . .
Cl8 Cl 1.08368(10) 0.52572(11) 0.65568(17) 0.0611(6) Uani 1 1 d . . . . .
Cl9 Cl 0.98341(12) 0.45545(10) 0.58302(13) 0.0526(6) Uani 1 1 d . . . . .
Cl10 Cl 0.97777(11) 0.47177(16) 0.74236(13) 0.0797(10) Uani 1 1 d . . . . .


_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 O3 2.086(5) . ?
Cu1 P1 2.2301(18) . ?
Cu1 P4 2.2881(18) . ?
Cu2 O4 2.094(4) . ?
Cu2 P3 2.2332(19) . ?
Cu2 P2 2.2719(18) . ?
O1 C18 1.382(7) . ?
O1 C35 1.434(7) . ?
O2 C50 1.375(7) . ?
O2 C36 1.439(7) . ?
P1 C1 1.832(6) . ?
P1 C7 1.833(7) . ?
P1 C13 1.834(6) . ?
P2 C23 1.799(6) . ?
P2 C29 1.820(6) . ?
P2 C17 1.841(6) . ?
P3 C65 1.824(6) . ?
P3 C59 1.829(6) . ?
P3 C51 1.833(6) . ?
P4 C37 1.817(7) . ?
P4 C43 1.820(6) . ?
P4 C49 1.837(6) . ?
S1 O3 1.455(5) . ?
S1 O4 1.457(5) . ?
S1 O5 1.460(5) . ?
S1 C75 1.752(7) . ?
C1 C2 1.366(10) . ?
C1 C6 1.394(10) . ?
C2 C3 1.384(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.344(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.341(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(10) . ?
C7 C12 1.400(10) . ?
C8 C9 1.386(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.403(9) . ?
C13 C18 1.407(9) . ?
C14 C15 1.396(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(9) . ?
C15 C19 1.526(9) . ?
C16 C17 1.393(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(9) . ?
C19 C20 1.535(9) . ?
C19 C22 1.539(10) . ?
C19 C21 1.542(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.387(9) . ?
C23 C28 1.413(9) . ?
C24 C25 1.387(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.376(9) . ?
C29 C30 1.404(9) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.506(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.380(10) . ?
C37 C38 1.391(10) . ?
C38 C39 1.389(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.410(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.393(9) . ?
C43 C48 1.397(9) . ?
C44 C45 1.390(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.403(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.380(9) . ?
C49 C54 1.392(9) . ?
C50 C51 1.404(9) . ?
C51 C52 1.401(9) . ?
C52 C53 1.386(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.402(10) . ?
C53 C55 1.535(9) . ?
C54 H54 0.9300 . ?
C55 C56' 1.505(11) . ?
C55 C58 1.509(9) . ?
C55 C57' 1.524(12) . ?
C55 C56 1.527(9) . ?
C55 C57 1.600(10) . ?
C55 C58' 1.611(12) . ?
C56 H56D 0.9599 . ?
C56 H56E 0.9599 . ?
C56 H56F 0.9600 . ?
C57 H57D 0.9601 . ?
C57 H57E 0.9601 . ?
C57 H57F 0.9601 . ?
C58 H58D 0.9600 . ?
C58 H58E 0.9600 . ?
C58 H58F 0.9600 . ?
C56' H56A 0.9600 . ?
C56' H56B 0.9600 . ?
C56' H56C 0.9601 . ?
C57' H57A 0.9599 . ?
C57' H57B 0.9601 . ?
C57' H57C 0.9600 . ?
C58' H58A 0.9600 . ?
C58' H58B 0.9600 . ?
C58' H58C 0.9602 . ?
C59 C60 1.372(9) . ?
C59 C64 1.390(10) . ?
C60 C61 1.382(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.368(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.388(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(10) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.378(10) . ?
C65 C66 1.389(10) . ?
C66 C67 1.379(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.377(13) . ?
C67 H67 0.9300 . ?
C68 C69 1.356(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.387(11) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.520(11) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C77 1.394(11) . ?
C72 C73 1.397(11) . ?
C73 C74 1.393(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.392(10) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(10) . ?
C76 C77 1.374(10) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
Cl1 O6 1.429(6) . ?
Cl1 O7 1.429(6) . ?
Cl1 O8 1.436(5) . ?
Cl1 O9 1.448(5) . ?
C78 Cl4 1.742(12) . ?
C78 Cl3 1.749(11) . ?
C78 Cl2 1.764(11) . ?
C78 H78 0.9800 . ?
C79 Cl6 1.764(8) . ?
C79 Cl5 1.776(8) . ?
C79 Cl7 1.785(8) . ?
C79 H79 0.9800 . ?
C80 Cl10 1.747(8) . ?
C80 Cl9 1.756(10) . ?
C80 Cl8 1.771(8) . ?
C80 H80 0.9800 . ?

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
O3 Cu1 P1 122.99(15) . . ?
O3 Cu1 P4 94.90(15) . . ?
P1 Cu1 P4 141.86(7) . . ?
O4 Cu2 P3 115.08(15) . . ?
O4 Cu2 P2 105.22(14) . . ?
P3 Cu2 P2 139.04(7) . . ?
C18 O1 C35 120.2(4) . . ?
C50 O2 C36 121.0(4) . . ?
C1 P1 C7 102.5(3) . . ?
C1 P1 C13 103.6(3) . . ?
C7 P1 C13 105.4(3) . . ?
C1 P1 Cu1 116.5(2) . . ?
C7 P1 Cu1 111.9(2) . . ?
C13 P1 Cu1 115.5(2) . . ?
C23 P2 C29 104.6(3) . . ?
C23 P2 C17 104.2(3) . . ?
C29 P2 C17 106.2(3) . . ?
C23 P2 Cu2 120.4(2) . . ?
C29 P2 Cu2 115.9(2) . . ?
C17 P2 Cu2 104.1(2) . . ?
C65 P3 C59 103.7(3) . . ?
C65 P3 C51 103.8(3) . . ?
C59 P3 C51 104.6(3) . . ?
C65 P3 Cu2 112.9(2) . . ?
C59 P3 Cu2 116.5(2) . . ?
C51 P3 Cu2 114.0(2) . . ?
C37 P4 C43 105.4(3) . . ?
C37 P4 C49 101.6(3) . . ?
C43 P4 C49 106.2(3) . . ?
C37 P4 Cu1 123.2(2) . . ?
C43 P4 Cu1 114.6(2) . . ?
C49 P4 Cu1 103.8(2) . . ?
O3 S1 O4 114.2(3) . . ?
O3 S1 O5 111.3(3) . . ?
O4 S1 O5 111.9(3) . . ?
O3 S1 C75 106.2(3) . . ?
O4 S1 C75 105.7(3) . . ?
O5 S1 C75 106.9(3) . . ?
S1 O3 Cu1 130.8(3) . . ?
S1 O4 Cu2 144.1(3) . . ?
C2 C1 C6 118.3(7) . . ?
C2 C1 P1 119.5(6) . . ?
C6 C1 P1 122.2(5) . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 121.6(9) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.5(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.1(8) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C12 119.3(6) . . ?
C8 C7 P1 123.1(5) . . ?
C12 C7 P1 117.5(5) . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.3(7) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 117.2(5) . . ?
C14 C13 P1 122.3(5) . . ?
C18 C13 P1 120.3(5) . . ?
C15 C14 C13 122.6(6) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 117.1(5) . . ?
C14 C15 C19 122.8(6) . . ?
C16 C15 C19 120.1(6) . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 P2 116.0(5) . . ?
C16 C17 P2 123.9(5) . . ?
C17 C18 O1 116.6(5) . . ?
C17 C18 C13 121.8(5) . . ?
O1 C18 C13 121.2(5) . . ?
C15 C19 C20 112.8(6) . . ?
C15 C19 C22 110.7(6) . . ?
C20 C19 C22 108.2(6) . . ?
C15 C19 C21 108.7(5) . . ?
C20 C19 C21 108.2(6) . . ?
C22 C19 C21 108.3(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.5(6) . . ?
C24 C23 P2 118.6(5) . . ?
C28 C23 P2 122.9(5) . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 122.2(7) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 119.6(7) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 P2 123.5(5) . . ?
C30 C29 P2 118.0(5) . . ?
C31 C30 C29 120.0(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.3(7) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.6(7) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
O1 C35 C36 104.4(4) . . ?
O1 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O1 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
O2 C36 C35 104.5(4) . . ?
O2 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O2 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C42 C37 C38 119.1(6) . . ?
C42 C37 P4 123.8(5) . . ?
C38 C37 P4 116.9(5) . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.5(7) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 119.8(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.1(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.2(7) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C48 119.7(6) . . ?
C44 C43 P4 121.8(5) . . ?
C48 C43 P4 118.2(5) . . ?
C45 C44 C43 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.8(6) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 118.8(7) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C48 121.6(6) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 118.6(6) . . ?
C43 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C50 C49 C54 119.6(6) . . ?
C50 C49 P4 115.9(5) . . ?
C54 C49 P4 124.0(5) . . ?
O2 C50 C49 116.1(6) . . ?
O2 C50 C51 122.1(6) . . ?
C49 C50 C51 121.2(5) . . ?
C52 C51 C50 117.4(6) . . ?
C52 C51 P3 121.6(5) . . ?
C50 C51 P3 120.7(5) . . ?
C53 C52 C51 122.7(6) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 117.8(6) . . ?
C52 C53 C55 120.3(6) . . ?
C54 C53 C55 121.8(6) . . ?
C49 C54 C53 121.0(6) . . ?
C49 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56' C55 C57' 114.4(10) . . ?
C58 C55 C56 112.0(7) . . ?
C56' C55 C53 116.3(10) . . ?
C58 C55 C53 114.8(7) . . ?
C57' C55 C53 110.9(10) . . ?
C56 C55 C53 109.4(7) . . ?
C58 C55 C57 107.1(7) . . ?
C56 C55 C57 106.5(7) . . ?
C53 C55 C57 106.7(7) . . ?
C56' C55 C58' 106.0(9) . . ?
C57' C55 C58' 105.5(9) . . ?
C53 C55 C58' 102.2(9) . . ?
C55 C56 H56D 109.4 . . ?
C55 C56 H56E 109.3 . . ?
H56D C56 H56E 109.5 . . ?
C55 C56 H56F 109.6 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C55 C57 H57D 109.7 . . ?
C55 C57 H57E 109.4 . . ?
H57D C57 H57E 109.5 . . ?
C55 C57 H57F 109.3 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C55 C58 H58D 109.2 . . ?
C55 C58 H58E 109.9 . . ?
H58D C58 H58E 109.5 . . ?
C55 C58 H58F 109.3 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C55 C56' H56A 109.5 . . ?
C55 C56' H56B 109.3 . . ?
H56A C56' H56B 109.5 . . ?
C55 C56' H56C 109.6 . . ?
H56A C56' H56C 109.5 . . ?
H56B C56' H56C 109.5 . . ?
C55 C57' H57A 107.5 . . ?
C55 C57' H57B 110.2 . . ?
H57A C57' H57B 109.5 . . ?
C55 C57' H57C 110.6 . . ?
H57A C57' H57C 109.5 . . ?
H57B C57' H57C 109.5 . . ?
C55 C58' H58A 109.6 . . ?
C55 C58' H58B 108.4 . . ?
H58A C58' H58B 109.5 . . ?
C55 C58' H58C 110.5 . . ?
H58A C58' H58C 109.5 . . ?
H58B C58' H58C 109.5 . . ?
C60 C59 C64 119.0(6) . . ?
C60 C59 P3 118.6(5) . . ?
C64 C59 P3 122.4(5) . . ?
C59 C60 C61 121.3(7) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 119.8(7) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 119.6(7) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C59 C64 C63 120.1(7) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C70 C65 C66 119.0(6) . . ?
C70 C65 P3 118.4(5) . . ?
C66 C65 P3 122.6(5) . . ?
C67 C66 C65 120.2(8) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 120.2(8) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 119.8(7) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.7(8) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C69 120.0(8) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C77 C72 C73 118.7(7) . . ?
C77 C72 C71 120.3(7) . . ?
C73 C72 C71 121.0(7) . . ?
C74 C73 C72 120.4(7) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 120.0(7) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 119.1(7) . . ?
C76 C75 S1 120.1(6) . . ?
C74 C75 S1 120.6(6) . . ?
C77 C76 C75 121.0(7) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C72 120.5(7) . . ?
C76 C77 H77 119.7 . . ?
C72 C77 H77 119.7 . . ?
O6 Cl1 O7 110.0(4) . . ?
O6 Cl1 O8 109.6(4) . . ?
O7 Cl1 O8 109.4(3) . . ?
O6 Cl1 O9 109.9(4) . . ?
O7 Cl1 O9 109.4(4) . . ?
O8 Cl1 O9 108.6(3) . . ?
Cl4 C78 Cl3 109.4(6) . . ?
Cl4 C78 Cl2 110.1(6) . . ?
Cl3 C78 Cl2 110.7(6) . . ?
Cl4 C78 H78 108.9 . . ?
Cl3 C78 H78 108.9 . . ?
Cl2 C78 H78 108.9 . . ?
Cl6 C79 Cl5 108.6(4) . . ?
Cl6 C79 Cl7 110.8(4) . . ?
Cl5 C79 Cl7 108.6(4) . . ?
Cl6 C79 H79 109.6 . . ?
Cl5 C79 H79 109.6 . . ?
Cl7 C79 H79 109.6 . . ?
Cl10 C80 Cl9 109.7(5) . . ?
Cl10 C80 Cl8 111.7(4) . . ?
Cl9 C80 Cl8 110.5(4) . . ?
Cl10 C80 H80 108.3 . . ?
Cl9 C80 H80 108.3 . . ?
Cl8 C80 H80 108.3 . . ?

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
O4 S1 O3 Cu1 66.2(5) . . . . ?
O5 S1 O3 Cu1 -61.7(5) . . . . ?
C75 S1 O3 Cu1 -177.8(4) . . . . ?
O3 S1 O4 Cu2 14.8(7) . . . . ?
O5 S1 O4 Cu2 142.5(5) . . . . ?
C75 S1 O4 Cu2 -101.5(6) . . . . ?
C7 P1 C1 C2 87.3(7) . . . . ?
C13 P1 C1 C2 -163.3(7) . . . . ?
Cu1 P1 C1 C2 -35.3(7) . . . . ?
C7 P1 C1 C6 -90.5(7) . . . . ?
C13 P1 C1 C6 18.9(7) . . . . ?
Cu1 P1 C1 C6 146.9(6) . . . . ?
C6 C1 C2 C3 1.0(14) . . . . ?
P1 C1 C2 C3 -176.9(8) . . . . ?
C1 C2 C3 C4 -0.3(18) . . . . ?
C2 C3 C4 C5 -0.7(18) . . . . ?
C3 C4 C5 C6 1.0(17) . . . . ?
C2 C1 C6 C5 -0.8(14) . . . . ?
P1 C1 C6 C5 177.1(8) . . . . ?
C4 C5 C6 C1 -0.2(17) . . . . ?
C1 P1 C7 C8 13.8(7) . . . . ?
C13 P1 C7 C8 -94.3(6) . . . . ?
Cu1 P1 C7 C8 139.4(6) . . . . ?
C1 P1 C7 C12 -162.6(6) . . . . ?
C13 P1 C7 C12 89.3(6) . . . . ?
Cu1 P1 C7 C12 -37.0(6) . . . . ?
C12 C7 C8 C9 1.3(11) . . . . ?
P1 C7 C8 C9 -175.0(6) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C9 C10 C11 C12 -0.6(12) . . . . ?
C8 C7 C12 C11 -1.8(11) . . . . ?
P1 C7 C12 C11 174.7(6) . . . . ?
C10 C11 C12 C7 1.5(12) . . . . ?
C1 P1 C13 C14 -85.5(6) . . . . ?
C7 P1 C13 C14 21.8(6) . . . . ?
Cu1 P1 C13 C14 145.9(5) . . . . ?
C1 P1 C13 C18 99.7(5) . . . . ?
C7 P1 C13 C18 -153.0(5) . . . . ?
Cu1 P1 C13 C18 -28.9(5) . . . . ?
C18 C13 C14 C15 0.3(9) . . . . ?
P1 C13 C14 C15 -174.6(5) . . . . ?
C13 C14 C15 C16 4.5(9) . . . . ?
C13 C14 C15 C19 -177.2(6) . . . . ?
C14 C15 C16 C17 -4.0(9) . . . . ?
C19 C15 C16 C17 177.7(6) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C15 C16 C17 P2 167.4(5) . . . . ?
C23 P2 C17 C18 151.5(5) . . . . ?
C29 P2 C17 C18 -98.3(5) . . . . ?
Cu2 P2 C17 C18 24.5(5) . . . . ?
C23 P2 C17 C16 -17.6(6) . . . . ?
C29 P2 C17 C16 92.6(6) . . . . ?
Cu2 P2 C17 C16 -144.5(5) . . . . ?
C16 C17 C18 O1 179.1(5) . . . . ?
P2 C17 C18 O1 9.5(7) . . . . ?
C16 C17 C18 C13 6.5(9) . . . . ?
P2 C17 C18 C13 -163.1(5) . . . . ?
C35 O1 C18 C17 115.9(6) . . . . ?
C35 O1 C18 C13 -71.5(7) . . . . ?
C14 C13 C18 C17 -6.0(8) . . . . ?
P1 C13 C18 C17 169.0(5) . . . . ?
C14 C13 C18 O1 -178.2(5) . . . . ?
P1 C13 C18 O1 -3.2(7) . . . . ?
C14 C15 C19 C20 -8.8(9) . . . . ?
C16 C15 C19 C20 169.5(6) . . . . ?
C14 C15 C19 C22 -130.1(7) . . . . ?
C16 C15 C19 C22 48.1(8) . . . . ?
C14 C15 C19 C21 111.1(7) . . . . ?
C16 C15 C19 C21 -70.6(8) . . . . ?
C29 P2 C23 C24 154.2(5) . . . . ?
C17 P2 C23 C24 -94.5(5) . . . . ?
Cu2 P2 C23 C24 21.6(6) . . . . ?
C29 P2 C23 C28 -24.4(6) . . . . ?
C17 P2 C23 C28 87.0(6) . . . . ?
Cu2 P2 C23 C28 -157.0(5) . . . . ?
C28 C23 C24 C25 -0.5(10) . . . . ?
P2 C23 C24 C25 -179.1(5) . . . . ?
C23 C24 C25 C26 1.4(11) . . . . ?
C24 C25 C26 C27 -1.3(11) . . . . ?
C25 C26 C27 C28 0.4(12) . . . . ?
C26 C27 C28 C23 0.5(11) . . . . ?
C24 C23 C28 C27 -0.4(10) . . . . ?
P2 C23 C28 C27 178.1(5) . . . . ?
C23 P2 C29 C34 128.2(6) . . . . ?
C17 P2 C29 C34 18.3(6) . . . . ?
Cu2 P2 C29 C34 -96.8(6) . . . . ?
C23 P2 C29 C30 -53.1(6) . . . . ?
C17 P2 C29 C30 -163.1(5) . . . . ?
Cu2 P2 C29 C30 81.9(5) . . . . ?
C34 C29 C30 C31 0.9(10) . . . . ?
P2 C29 C30 C31 -177.9(5) . . . . ?
C29 C30 C31 C32 -1.0(11) . . . . ?
C30 C31 C32 C33 2.8(11) . . . . ?
C31 C32 C33 C34 -4.4(11) . . . . ?
C30 C29 C34 C33 -2.6(10) . . . . ?
P2 C29 C34 C33 176.1(6) . . . . ?
C32 C33 C34 C29 4.4(11) . . . . ?
C18 O1 C35 C36 178.9(5) . . . . ?
C50 O2 C36 C35 176.3(5) . . . . ?
O1 C35 C36 O2 -46.4(6) . . . . ?
C43 P4 C37 C42 -18.8(7) . . . . ?
C49 P4 C37 C42 91.8(6) . . . . ?
Cu1 P4 C37 C42 -152.9(5) . . . . ?
C43 P4 C37 C38 166.3(6) . . . . ?
C49 P4 C37 C38 -83.1(6) . . . . ?
Cu1 P4 C37 C38 32.2(7) . . . . ?
C42 C37 C38 C39 0.0(11) . . . . ?
P4 C37 C38 C39 175.1(7) . . . . ?
C37 C38 C39 C40 0.2(13) . . . . ?
C38 C39 C40 C41 -0.6(14) . . . . ?
C39 C40 C41 C42 0.7(13) . . . . ?
C38 C37 C42 C41 0.2(10) . . . . ?
P4 C37 C42 C41 -174.6(5) . . . . ?
C40 C41 C42 C37 -0.5(11) . . . . ?
C37 P4 C43 C44 123.1(5) . . . . ?
C49 P4 C43 C44 15.7(6) . . . . ?
Cu1 P4 C43 C44 -98.2(5) . . . . ?
C37 P4 C43 C48 -63.2(6) . . . . ?
C49 P4 C43 C48 -170.5(5) . . . . ?
Cu1 P4 C43 C48 75.5(5) . . . . ?
C48 C43 C44 C45 -1.1(9) . . . . ?
P4 C43 C44 C45 172.6(5) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
C44 C45 C46 C47 -0.1(10) . . . . ?
C45 C46 C47 C48 -0.7(11) . . . . ?
C44 C43 C48 C47 0.2(9) . . . . ?
P4 C43 C48 C47 -173.7(5) . . . . ?
C46 C47 C48 C43 0.7(10) . . . . ?
C37 P4 C49 C50 157.5(5) . . . . ?
C43 P4 C49 C50 -92.5(5) . . . . ?
Cu1 P4 C49 C50 28.7(5) . . . . ?
C37 P4 C49 C54 -14.1(6) . . . . ?
C43 P4 C49 C54 95.9(6) . . . . ?
Cu1 P4 C49 C54 -142.9(5) . . . . ?
C36 O2 C50 C49 120.4(6) . . . . ?
C36 O2 C50 C51 -68.4(7) . . . . ?
C54 C49 C50 O2 177.6(5) . . . . ?
P4 C49 C50 O2 5.6(7) . . . . ?
C54 C49 C50 C51 6.3(9) . . . . ?
P4 C49 C50 C51 -165.7(5) . . . . ?
O2 C50 C51 C52 -176.8(5) . . . . ?
C49 C50 C51 C52 -6.1(8) . . . . ?
O2 C50 C51 P3 -3.9(8) . . . . ?
C49 C50 C51 P3 166.8(5) . . . . ?
C65 P3 C51 C52 19.3(6) . . . . ?
C59 P3 C51 C52 -89.1(6) . . . . ?
Cu2 P3 C51 C52 142.6(5) . . . . ?
C65 P3 C51 C50 -153.3(5) . . . . ?
C59 P3 C51 C50 98.3(5) . . . . ?
Cu2 P3 C51 C50 -30.0(6) . . . . ?
C50 C51 C52 C53 1.4(10) . . . . ?
P3 C51 C52 C53 -171.4(5) . . . . ?
C51 C52 C53 C54 2.8(10) . . . . ?
C51 C52 C53 C55 -178.8(6) . . . . ?
C50 C49 C54 C53 -1.8(10) . . . . ?
P4 C49 C54 C53 169.5(5) . . . . ?
C52 C53 C54 C49 -2.6(10) . . . . ?
C55 C53 C54 C49 179.0(6) . . . . ?
C52 C53 C55 C56' -11.7(13) . . . . ?
C54 C53 C55 C56' 166.6(11) . . . . ?
C52 C53 C55 C58 175.6(7) . . . . ?
C54 C53 C55 C58 -6.1(10) . . . . ?
C52 C53 C55 C57' 121.3(11) . . . . ?
C54 C53 C55 C57' -60.4(12) . . . . ?
C52 C53 C55 C56 -57.6(9) . . . . ?
C54 C53 C55 C56 120.7(8) . . . . ?
C52 C53 C55 C57 57.2(8) . . . . ?
C54 C53 C55 C57 -124.4(8) . . . . ?
C52 C53 C55 C58' -126.7(10) . . . . ?
C54 C53 C55 C58' 51.6(11) . . . . ?
C65 P3 C59 C60 87.4(6) . . . . ?
C51 P3 C59 C60 -164.0(5) . . . . ?
Cu2 P3 C59 C60 -37.2(6) . . . . ?
C65 P3 C59 C64 -92.0(6) . . . . ?
C51 P3 C59 C64 16.5(7) . . . . ?
Cu2 P3 C59 C64 143.3(6) . . . . ?
C64 C59 C60 C61 1.0(11) . . . . ?
P3 C59 C60 C61 -178.5(6) . . . . ?
C59 C60 C61 C62 -0.3(12) . . . . ?
C60 C61 C62 C63 -0.8(12) . . . . ?
C61 C62 C63 C64 1.3(13) . . . . ?
C60 C59 C64 C63 -0.6(12) . . . . ?
P3 C59 C64 C63 178.9(6) . . . . ?
C62 C63 C64 C59 -0.6(13) . . . . ?
C59 P3 C65 C70 -159.3(6) . . . . ?
C51 P3 C65 C70 91.6(6) . . . . ?
Cu2 P3 C65 C70 -32.4(6) . . . . ?
C59 P3 C65 C66 17.7(7) . . . . ?
C51 P3 C65 C66 -91.4(6) . . . . ?
Cu2 P3 C65 C66 144.7(6) . . . . ?
C70 C65 C66 C67 -0.9(12) . . . . ?
P3 C65 C66 C67 -178.0(6) . . . . ?
C65 C66 C67 C68 1.8(13) . . . . ?
C66 C67 C68 C69 -2.6(13) . . . . ?
C67 C68 C69 C70 2.7(14) . . . . ?
C66 C65 C70 C69 0.9(12) . . . . ?
P3 C65 C70 C69 178.1(7) . . . . ?
C68 C69 C70 C65 -1.8(13) . . . . ?
C77 C72 C73 C74 -4.7(12) . . . . ?
C71 C72 C73 C74 177.8(8) . . . . ?
C72 C73 C74 C75 0.9(13) . . . . ?
C73 C74 C75 C76 2.9(12) . . . . ?
C73 C74 C75 S1 -173.1(6) . . . . ?
O3 S1 C75 C76 152.3(6) . . . . ?
O4 S1 C75 C76 -86.1(6) . . . . ?
O5 S1 C75 C76 33.3(7) . . . . ?
O3 S1 C75 C74 -31.8(7) . . . . ?
O4 S1 C75 C74 89.9(6) . . . . ?
O5 S1 C75 C74 -150.8(6) . . . . ?
C74 C75 C76 C77 -2.9(12) . . . . ?
S1 C75 C76 C77 173.0(6) . . . . ?
C75 C76 C77 C72 -0.9(13) . . . . ?
C73 C72 C77 C76 4.6(12) . . . . ?
C71 C72 C77 C76 -177.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C80 H80 O9 0.98 2.21 3.165(10) 163.6 . yes
C80 H80 Cl1 0.98 2.88 3.755(9) 149.6 . yes
C79 H79 O5 0.98 2.33 2.943(9) 119.9 . yes
C44 H44 O9 0.93 2.50 3.248(8) 137.5 . yes
C12 H12 O5 0.93 2.49 3.374(9) 159.3 . yes

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1849193'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H72 Cl6 Cu2 O8 P4'
_chemical_formula_sum            'C74 H72 Cl6 Cu2 O8 P4'
_chemical_formula_weight         1552.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.204(3)
_cell_length_b                   20.254(4)
_cell_length_c                   27.031(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.95(3)
_cell_angle_gamma                90
_cell_volume                     7202(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    20340
_cell_measurement_theta_min      1.8161
_cell_measurement_theta_max      33.6400

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.957
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8467
_exptl_absorpt_correction_T_max  0.8777
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_reflns_number            78478
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17101
_reflns_number_gt                14386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+21.7752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17101
_refine_ls_number_parameters     937
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.51726(3) 0.33866(2) 1.00538(2) 0.01933(9) Uani 1 1 d . . . . .
Cu2 Cu 0.19731(3) 0.31962(2) 0.95650(2) 0.01852(9) Uani 1 1 d . . . . .
P1 P 0.54350(6) 0.30898(4) 1.08784(3) 0.01943(16) Uani 1 1 d . . . . .
P2 P 0.13935(5) 0.28929(4) 1.02757(3) 0.01634(15) Uani 1 1 d . . . . .
P3 P 0.17124(6) 0.29136(4) 0.87524(3) 0.01828(15) Uani 1 1 d . . . . .
P4 P 0.57772(6) 0.31647(4) 0.93162(3) 0.02016(16) Uani 1 1 d . . . . .
O1 O 0.36904(16) 0.27258(11) 1.02645(8) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.35406(17) 0.26731(12) 0.93541(8) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.3377(2) 0.28889(15) 1.07225(11) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.2356(2) 0.29636(14) 1.08053(11) 0.0182(5) Uani 1 1 d . . . . .
C3 C 0.2123(2) 0.31507(15) 1.12814(11) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.142888 0.319674 1.134324 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2866(2) 0.32715(16) 1.16668(11) 0.0211(6) Uani 1 1 d . . . . .
C5 C 0.3886(2) 0.32374(16) 1.15573(11) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.440676 0.334029 1.181003 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4155(2) 0.30568(16) 1.10878(11) 0.0207(6) Uani 1 1 d . . . . .
C7 C 0.2617(3) 0.34433(18) 1.21964(12) 0.0281(7) Uani 1 1 d . . . . .
C8 C 0.1472(3) 0.3547(2) 1.22277(14) 0.0393(9) Uani 1 1 d . . . . .
H8A H 0.134646 0.366990 1.256769 0.059 Uiso 1 1 calc R U . . .
H8B H 0.110858 0.313694 1.213621 0.059 Uiso 1 1 calc R U . . .
H8C H 0.123046 0.389986 1.199921 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3182(3) 0.4071(2) 1.23786(14) 0.0424(9) Uani 1 1 d . . . . .
H9A H 0.391556 0.400362 1.237123 0.064 Uiso 1 1 calc R U . . .
H9B H 0.302734 0.416780 1.271919 0.064 Uiso 1 1 calc R U . . .
H9C H 0.296421 0.444123 1.216192 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2967(3) 0.2864(2) 1.25406(13) 0.0376(9) Uani 1 1 d . . . . .
H10A H 0.370336 0.280727 1.253951 0.056 Uiso 1 1 calc R U . . .
H10B H 0.262170 0.245871 1.242187 0.056 Uiso 1 1 calc R U . . .
H10C H 0.279672 0.295943 1.287924 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6099(2) 0.36291(17) 1.13398(12) 0.0245(6) Uani 1 1 d . . . . .
C12 C 0.5800(4) 0.4285(2) 1.13477(18) 0.0503(12) Uani 1 1 d . . . . .
H12 H 0.524743 0.443108 1.112659 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6298(4) 0.4730(2) 1.1675(2) 0.0564(13) Uani 1 1 d . . . . .
H13 H 0.608712 0.517883 1.167445 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7092(3) 0.4527(2) 1.19979(15) 0.0397(9) Uani 1 1 d . . . . .
H14 H 0.744201 0.483463 1.221622 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7374(3) 0.3884(3) 1.20039(18) 0.0527(12) Uani 1 1 d . . . . .
H15 H 0.790971 0.373942 1.223579 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6887(3) 0.3428(2) 1.16730(16) 0.0425(10) Uani 1 1 d . . . . .
H16 H 0.710079 0.298030 1.167863 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5945(2) 0.22705(16) 1.10250(12) 0.0232(6) Uani 1 1 d . . . . .
C18 C 0.5649(3) 0.1891(2) 1.14138(17) 0.0443(10) Uani 1 1 d . . . . .
H18 H 0.516145 0.205949 1.161965 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6060(3) 0.1267(2) 1.15055(17) 0.0446(10) Uani 1 1 d . . . . .
H19 H 0.583490 0.100890 1.176844 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6772(4) 0.1021(2) 1.12270(17) 0.0453(10) Uani 1 1 d . . . . .
H20 H 0.707147 0.060230 1.130113 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7058(5) 0.1390(3) 1.0832(2) 0.0746(17) Uani 1 1 d . U . . .
H21 H 0.753201 0.121358 1.062219 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6656(5) 0.2018(2) 1.0740(2) 0.0650(17) Uani 1 1 d . . . . .
H22 H 0.687984 0.227412 1.047545 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0409(2) 0.34549(17) 1.04548(12) 0.0257(7) Uani 1 1 d . . . . .
C24 C 0.0651(4) 0.41241(19) 1.04523(16) 0.0418(9) Uani 1 1 d . . . . .
H24 H 0.129673 0.425971 1.035939 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0038(4) 0.4593(2) 1.0583(2) 0.0606(14) Uani 1 1 d . . . . .
H25 H 0.014168 0.504777 1.058968 0.073 Uiso 1 1 calc R U . . .
C26 C -0.0976(4) 0.4402(3) 1.0704(3) 0.084(2) Uani 1 1 d . . . . .
H26 H -0.145015 0.472478 1.079240 0.100 Uiso 1 1 calc R U . . .
C27 C -0.1241(3) 0.3744(3) 1.0698(3) 0.084(2) Uani 1 1 d . . . . .
H27 H -0.190112 0.361697 1.077587 0.101 Uiso 1 1 calc R U . . .
C28 C -0.0541(3) 0.3261(2) 1.0577(2) 0.0497(12) Uani 1 1 d . . . . .
H28 H -0.071852 0.280685 1.057850 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0879(2) 0.20632(15) 1.03316(11) 0.0189(6) Uani 1 1 d . . . . .
C30 C 0.0547(3) 0.18174(18) 1.07710(13) 0.0335(8) Uani 1 1 d . . . . .
H30 H 0.060191 0.208259 1.106198 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0141(4) 0.1192(2) 1.07862(15) 0.0495(12) Uani 1 1 d . . . . .
H31 H -0.009358 0.103047 1.108573 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0074(4) 0.07996(19) 1.03649(16) 0.0489(11) Uani 1 1 d . . . . .
H32 H -0.021996 0.037198 1.037390 0.059 Uiso 1 1 calc R U . . .
C33 C 0.0431(3) 0.10282(17) 0.99343(14) 0.0336(8) Uani 1 1 d . . . . .
H33 H 0.041055 0.075113 0.965004 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0820(2) 0.16590(15) 0.99132(12) 0.0221(6) Uani 1 1 d . . . . .
H34 H 0.104898 0.181846 0.961163 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3583(2) 0.20585(14) 1.00881(11) 0.0183(5) Uani 1 1 d . . . . .
H35A H 0.286385 0.191633 1.006983 0.022 Uiso 1 1 calc R U . . .
H35B H 0.399662 0.175231 1.030812 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3965(2) 0.20795(15) 0.95775(11) 0.0215(6) Uani 1 1 d . . . . .
H36A H 0.471671 0.209405 0.960088 0.026 Uiso 1 1 calc R U . . .
H36B H 0.373092 0.168710 0.938123 0.026 Uiso 1 1 calc R U . . .
C37 C 0.3800(2) 0.28699(15) 0.88937(11) 0.0202(6) Uani 1 1 d . . . . .
C38 C 0.4785(2) 0.30503(16) 0.88021(11) 0.0222(6) Uani 1 1 d . . . . .
C39 C 0.4960(2) 0.32254(16) 0.83137(12) 0.0221(6) Uani 1 1 d . . . . .
H39 H 0.563396 0.332571 0.824141 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4184(2) 0.32579(16) 0.79315(11) 0.0223(6) Uani 1 1 d . . . . .
C41 C 0.3185(2) 0.31513(16) 0.80563(11) 0.0217(6) Uani 1 1 d . . . . .
H41 H 0.263400 0.321399 0.781071 0.026 Uiso 1 1 calc R U . . .
C42 C 0.2986(2) 0.29556(15) 0.85332(11) 0.0207(6) Uani 1 1 d . . . . .
C43 C 0.4378(3) 0.34230(17) 0.73937(11) 0.0255(7) Uani 1 1 d . . . . .
C44 C 0.5516(3) 0.3483(2) 0.73292(14) 0.0416(10) Uani 1 1 d . . . . .
H44A H 0.561343 0.355381 0.697776 0.062 Uiso 1 1 calc R U . . .
H44B H 0.586312 0.307604 0.744390 0.062 Uiso 1 1 calc R U . . .
H44C H 0.580041 0.385723 0.752466 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3857(3) 0.4072(2) 0.72396(14) 0.0383(9) Uani 1 1 d . . . . .
H45A H 0.414689 0.442973 0.745146 0.057 Uiso 1 1 calc R U . . .
H45B H 0.312726 0.403679 0.727587 0.057 Uiso 1 1 calc R U . . .
H45C H 0.396328 0.416775 0.689236 0.057 Uiso 1 1 calc R U . . .
C46 C 0.3935(3) 0.2861(2) 0.70564(13) 0.0373(9) Uani 1 1 d . . . . .
H46A H 0.319896 0.283558 0.707663 0.056 Uiso 1 1 calc R U . . .
H46B H 0.424931 0.244143 0.716557 0.056 Uiso 1 1 calc R U . . .
H46C H 0.407651 0.294913 0.671251 0.056 Uiso 1 1 calc R U . . .
C47 C 0.0974(2) 0.34781(16) 0.83380(11) 0.0225(6) Uani 1 1 d . . . . .
C48 C 0.1071(3) 0.41495(17) 0.84389(13) 0.0293(7) Uani 1 1 d . . . . .
H48 H 0.150783 0.429322 0.871563 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0538(3) 0.46118(19) 0.81413(15) 0.0359(8) Uani 1 1 d . . . . .
H49 H 0.062760 0.506926 0.820947 0.043 Uiso 1 1 calc R U . . .
C50 C -0.0123(3) 0.4409(2) 0.77453(14) 0.0366(8) Uani 1 1 d . . . . .
H50 H -0.048878 0.472620 0.754158 0.044 Uiso 1 1 calc R U . . .
C51 C -0.0246(4) 0.3742(2) 0.76481(15) 0.0456(10) Uani 1 1 d . . . . .
H51 H -0.071709 0.360010 0.738378 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0317(3) 0.32732(19) 0.79363(13) 0.0348(8) Uani 1 1 d . . . . .
H52 H 0.025088 0.281706 0.785829 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1238(2) 0.20926(16) 0.85830(11) 0.0207(6) Uani 1 1 d . . . . .
C54 C 0.0227(2) 0.19378(17) 0.86522(12) 0.0246(6) Uani 1 1 d . . . . .
H54 H -0.020265 0.226475 0.877478 0.029 Uiso 1 1 calc R U . . .
C55 C -0.0153(3) 0.13118(18) 0.85435(12) 0.0282(7) Uani 1 1 d . . . . .
H55 H -0.084413 0.121364 0.858426 0.034 Uiso 1 1 calc R U . . .
C56 C 0.0475(3) 0.08313(19) 0.83760(15) 0.0366(8) Uani 1 1 d . . . . .
H56 H 0.021624 0.040053 0.830589 0.044 Uiso 1 1 calc R U . . .
C57 C 0.1477(3) 0.0973(2) 0.83096(17) 0.0413(9) Uani 1 1 d . . . . .
H57 H 0.190452 0.064084 0.819274 0.050 Uiso 1 1 calc R U . . .
C58 C 0.1864(3) 0.16017(18) 0.84134(14) 0.0314(7) Uani 1 1 d . . . . .
H58 H 0.255427 0.169675 0.836867 0.038 Uiso 1 1 calc R U . . .
C59 C 0.6589(2) 0.24401(16) 0.92975(12) 0.0228(6) Uani 1 1 d . . . . .
C60 C 0.6339(3) 0.18945(17) 0.89996(13) 0.0280(7) Uani 1 1 d . . . . .
H60 H 0.574753 0.190333 0.877303 0.034 Uiso 1 1 calc R U . . .
C61 C 0.6956(3) 0.13333(18) 0.90332(15) 0.0336(8) Uani 1 1 d . . . . .
H61 H 0.677496 0.095872 0.883318 0.040 Uiso 1 1 calc R U . . .
C62 C 0.7829(3) 0.13190(19) 0.93558(14) 0.0331(8) Uani 1 1 d . . . . .
H62 H 0.823834 0.093287 0.938235 0.040 Uiso 1 1 calc R U . . .
C63 C 0.8105(3) 0.1877(2) 0.96431(15) 0.0355(8) Uani 1 1 d . . . . .
H63 H 0.871697 0.187582 0.985577 0.043 Uiso 1 1 calc R U . . .
C64 C 0.7486(3) 0.24293(19) 0.96163(13) 0.0303(7) Uani 1 1 d . . . . .
H64 H 0.766981 0.280428 0.981529 0.036 Uiso 1 1 calc R U . . .
C65 C 0.6558(2) 0.38143(17) 0.90758(12) 0.0260(6) Uani 1 1 d . . . . .
C66 C 0.6256(3) 0.4466(2) 0.91183(19) 0.0487(11) Uani 1 1 d . . . . .
H66 H 0.564149 0.456324 0.926203 0.058 Uiso 1 1 calc R U . . .
C67 C 0.6841(4) 0.4980(2) 0.8953(2) 0.0632(15) Uani 1 1 d . . . . .
H67 H 0.662871 0.542421 0.898692 0.076 Uiso 1 1 calc R U . . .
C68 C 0.7728(3) 0.4843(2) 0.87416(18) 0.0465(10) Uani 1 1 d . . . . .
H68 H 0.812552 0.519303 0.862788 0.056 Uiso 1 1 calc R U . . .
C69 C 0.8037(3) 0.4205(2) 0.86944(18) 0.0466(10) Uani 1 1 d . . . . .
H69 H 0.865145 0.411173 0.854911 0.056 Uiso 1 1 calc R U . . .
C70 C 0.7451(3) 0.36902(19) 0.88596(16) 0.0374(9) Uani 1 1 d . . . . .
H70 H 0.766833 0.324707 0.882315 0.045 Uiso 1 1 calc R U . . .
C71 C 0.3419(2) 0.43836(13) 0.97661(11) 0.0165(5) Uani 1 1 d . . . . .
C72 C 0.3418(4) 0.51093(19) 0.9711(2) 0.0588(15) Uani 1 1 d . . . . .
H72A H 0.322960 0.522528 0.936308 0.088 Uiso 1 1 calc R U . . .
H72B H 0.409792 0.528172 0.981216 0.088 Uiso 1 1 calc R U . . .
H72C H 0.292588 0.530241 0.992065 0.088 Uiso 1 1 calc R U . . .
O3 O 0.4158(2) 0.41306(13) 1.00378(10) 0.0358(6) Uani 1 1 d . . . . .
O4 O 0.2625(2) 0.40944(13) 0.95851(10) 0.0378(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44527(18) 0.07193(13) 0.82435(8) 0.0265(4) Uani 0.831(6) 1 d D U P A 1
O5 O 0.5452(2) 0.04454(18) 0.82225(14) 0.0384(9) Uani 0.831(6) 1 d D U P A 1
O6 O 0.3709(3) 0.0288(2) 0.79959(17) 0.0383(11) Uani 0.831(6) 1 d D U P A 1
O7 O 0.4243(3) 0.0793(2) 0.87522(12) 0.0530(11) Uani 0.831(6) 1 d D U P A 1
O8 O 0.4407(3) 0.13541(17) 0.80096(16) 0.0517(11) Uani 0.831(6) 1 d D U P A 1
Cl1' Cl 0.4356(9) 0.0631(6) 0.8224(4) 0.032(3) Uani 0.169(6) 1 d D U P A 2
O5' O 0.5158(12) 0.0215(8) 0.8449(6) 0.039(4) Uani 0.169(6) 1 d D U P A 2
O6' O 0.3467(13) 0.0233(9) 0.8087(7) 0.031(4) Uani 0.169(6) 1 d D U P A 2
O7' O 0.4109(12) 0.1133(7) 0.8574(6) 0.040(4) Uani 0.169(6) 1 d D U P A 2
O8' O 0.4688(12) 0.0943(8) 0.7785(5) 0.045(4) Uani 0.169(6) 1 d D U P A 2
C73 C 0.6871(9) 0.9257(4) 0.8581(4) 0.042(2) Uani 0.468(16) 1 d D U P B 3
H73A H 0.619077 0.937665 0.845968 0.051 Uiso 0.468(16) 1 d R U P B 3
Cl2 Cl 0.7044(10) 0.9452(5) 0.9213(3) 0.0540(13) Uani 0.468(16) 1 d D U P B 3
Cl3 Cl 0.7715(7) 0.9707(3) 0.8248(3) 0.0570(18) Uani 0.468(16) 1 d D U P B 3
Cl4 Cl 0.7018(7) 0.8406(3) 0.8488(2) 0.0381(11) Uani 0.468(16) 1 d D U P B 3
C73' C 0.7066(7) 0.9406(4) 0.8669(4) 0.045(2) Uani 0.532(16) 1 d D U P B 4
H73B H 0.645912 0.958432 0.849893 0.053 Uiso 0.532(16) 1 d R U P B 4
Cl2' Cl 0.7000(10) 0.9510(4) 0.9310(3) 0.0674(16) Uani 0.532(16) 1 d D U P B 4
Cl3' Cl 0.8119(6) 0.9825(2) 0.8472(4) 0.0607(18) Uani 0.532(16) 1 d D U P B 4
Cl4' Cl 0.7138(6) 0.8560(4) 0.8528(3) 0.0475(11) Uani 0.532(16) 1 d D U P B 4
Cl5 Cl 0.46526(16) 0.93382(7) 0.00494(6) 0.0863(5) Uani 1 1 d D U . . .
Cl6 Cl 0.69622(16) 0.96796(10) 0.03929(8) 0.0988(6) Uani 1 1 d D U . . .
C74 C 0.5625(4) 0.9963(4) 0.0328(3) 0.101(2) Uani 1 1 d D U . . .
H74A H 0.543855 1.008396 0.065169 0.121 Uiso 1 1 d R U . . .
H74B H 0.558445 1.035406 0.012649 0.121 Uiso 1 1 d 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 O3 2.015(2) . ?
Cu1 P4 2.2560(10) . ?
Cu1 P1 2.3057(10) . ?
Cu2 O4 2.011(3) . ?
Cu2 P2 2.2153(9) . ?
Cu2 P3 2.2673(9) . ?
Cu2 O2 2.436(2) . ?
P1 C17 1.822(3) . ?
P1 C11 1.825(3) . ?
P1 C6 1.830(3) . ?
P2 C29 1.824(3) . ?
P2 C23 1.825(3) . ?
P2 C2 1.836(3) . ?
P3 C53 1.821(3) . ?
P3 C47 1.823(3) . ?
P3 C42 1.832(3) . ?
P4 C59 1.821(3) . ?
P4 C65 1.825(3) . ?
P4 C38 1.840(3) . ?
O1 C1 1.379(3) . ?
O1 C35 1.436(3) . ?
O2 C37 1.378(3) . ?
O2 C36 1.437(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 C7 1.536(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C7 C9 1.533(5) . ?
C7 C8 1.536(5) . ?
C7 C10 1.543(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.378(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.355(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.364(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.350(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.381(5) . ?
C23 C24 1.393(5) . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 C34 1.393(4) . ?
C30 C31 1.377(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.510(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.394(4) . ?
C37 C42 1.398(4) . ?
C38 C39 1.405(4) . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.407(4) . ?
C40 C43 1.534(4) . ?
C41 C42 1.395(4) . ?
C41 H41 0.9500 . ?
C43 C45 1.525(5) . ?
C43 C44 1.533(5) . ?
C43 C46 1.541(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.391(5) . ?
C47 C52 1.394(5) . ?
C48 C49 1.386(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.395(5) . ?
C53 C54 1.400(4) . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 C64 1.404(5) . ?
C60 C61 1.397(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.401(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.383(5) . ?
C65 C66 1.386(5) . ?
C66 C67 1.392(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.364(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 O4 1.262(4) . ?
C71 O3 1.277(4) . ?
C71 C72 1.477(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Cl1 O8 1.432(4) . ?
Cl1 O7 1.434(4) . ?
Cl1 O6 1.435(4) . ?
Cl1 O5 1.437(3) . ?
Cl1' O7' 1.444(11) . ?
Cl1' O8' 1.445(11) . ?
Cl1' O5' 1.446(11) . ?
Cl1' O6' 1.446(11) . ?
C73 Cl3 1.748(6) . ?
C73 Cl2 1.750(7) . ?
C73 Cl4 1.755(6) . ?
C73 H73A 0.9600 . ?
C73' Cl3' 1.753(6) . ?
C73' Cl2' 1.755(6) . ?
C73' Cl4' 1.759(6) . ?
C73' H73B 0.9600 . ?
Cl5 C74 1.765(8) 3_675 ?
Cl5 C74 1.912(6) . ?
Cl5 H74B 0.829(8) 3_675 ?
Cl6 C74 1.850(6) . ?
C74 H74A 0.9599 . ?
C74 H74B 0.9600 . ?

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
O3 Cu1 P4 114.55(9) . . ?
O3 Cu1 P1 105.07(9) . . ?
P4 Cu1 P1 140.12(3) . . ?
O4 Cu2 P2 113.98(9) . . ?
O4 Cu2 P3 106.46(8) . . ?
P2 Cu2 P3 137.33(3) . . ?
O4 Cu2 O2 91.69(10) . . ?
P2 Cu2 O2 116.51(6) . . ?
P3 Cu2 O2 74.01(6) . . ?
C17 P1 C11 104.46(15) . . ?
C17 P1 C6 103.52(14) . . ?
C11 P1 C6 102.28(14) . . ?
C17 P1 Cu1 118.01(11) . . ?
C11 P1 Cu1 121.87(12) . . ?
C6 P1 Cu1 104.05(11) . . ?
C29 P2 C23 105.90(15) . . ?
C29 P2 C2 104.17(14) . . ?
C23 P2 C2 101.87(14) . . ?
C29 P2 Cu2 119.10(10) . . ?
C23 P2 Cu2 111.38(12) . . ?
C2 P2 Cu2 112.76(10) . . ?
C53 P3 C47 105.33(15) . . ?
C53 P3 C42 105.43(14) . . ?
C47 P3 C42 103.24(14) . . ?
C53 P3 Cu2 119.61(10) . . ?
C47 P3 Cu2 117.73(11) . . ?
C42 P3 Cu2 103.57(10) . . ?
C59 P4 C65 102.66(15) . . ?
C59 P4 C38 105.07(15) . . ?
C65 P4 C38 102.06(15) . . ?
C59 P4 Cu1 116.05(11) . . ?
C65 P4 Cu1 115.14(11) . . ?
C38 P4 Cu1 114.17(10) . . ?
C1 O1 C35 119.7(2) . . ?
C37 O2 C36 120.2(2) . . ?
C37 O2 Cu2 111.57(18) . . ?
C36 O2 Cu2 125.01(17) . . ?
O1 C1 C2 122.6(3) . . ?
O1 C1 C6 115.6(3) . . ?
C2 C1 C6 121.3(3) . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 P2 118.7(2) . . ?
C3 C2 P2 123.0(2) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C7 123.0(3) . . ?
C5 C4 C7 119.6(3) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 P1 125.9(2) . . ?
C1 C6 P1 115.5(2) . . ?
C9 C7 C8 108.9(3) . . ?
C9 C7 C4 110.5(3) . . ?
C8 C7 C4 111.9(3) . . ?
C9 C7 C10 108.9(3) . . ?
C8 C7 C10 108.4(3) . . ?
C4 C7 C10 108.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 P1 124.2(3) . . ?
C12 C11 P1 117.6(3) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 118.3(3) . . ?
C22 C17 P1 118.5(3) . . ?
C18 C17 P1 123.1(3) . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.7(4) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C28 C23 C24 119.4(3) . . ?
C28 C23 P2 124.7(3) . . ?
C24 C23 P2 115.9(3) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.2(5) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 P2 123.1(2) . . ?
C34 C29 P2 118.0(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
O1 C35 C36 104.2(2) . . ?
O1 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O1 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
O2 C36 C35 105.0(2) . . ?
O2 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O2 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O2 C37 C38 123.0(3) . . ?
O2 C37 C42 115.5(3) . . ?
C38 C37 C42 121.1(3) . . ?
C37 C38 C39 117.7(3) . . ?
C37 C38 P4 120.9(2) . . ?
C39 C38 P4 120.9(2) . . ?
C40 C39 C38 122.7(3) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 117.4(3) . . ?
C39 C40 C43 122.8(3) . . ?
C41 C40 C43 119.8(3) . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C37 119.0(3) . . ?
C41 C42 P3 124.3(2) . . ?
C37 C42 P3 116.1(2) . . ?
C45 C43 C44 108.9(3) . . ?
C45 C43 C40 109.8(3) . . ?
C44 C43 C40 111.7(3) . . ?
C45 C43 C46 109.6(3) . . ?
C44 C43 C46 108.5(3) . . ?
C40 C43 C46 108.3(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 119.0(3) . . ?
C48 C47 P3 117.2(2) . . ?
C52 C47 P3 123.8(3) . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 119.5(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 120.5(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 119.8(4) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C58 C53 C54 118.9(3) . . ?
C58 C53 P3 122.2(2) . . ?
C54 C53 P3 118.8(2) . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 120.1(3) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C60 C59 C64 119.3(3) . . ?
C60 C59 P4 123.1(3) . . ?
C64 C59 P4 117.6(2) . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.5(3) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 119.7(3) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C59 120.5(3) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
C70 C65 C66 118.0(3) . . ?
C70 C65 P4 123.2(3) . . ?
C66 C65 P4 118.8(3) . . ?
C65 C66 C67 120.9(4) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 119.9(4) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 120.2(4) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 119.9(4) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 C69 121.1(4) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
O4 C71 O3 127.2(3) . . ?
O4 C71 C72 115.4(3) . . ?
O3 C71 C72 116.8(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 O3 Cu1 141.8(2) . . ?
C71 O4 Cu2 140.3(2) . . ?
O8 Cl1 O7 109.0(3) . . ?
O8 Cl1 O6 109.8(3) . . ?
O7 Cl1 O6 109.3(3) . . ?
O8 Cl1 O5 109.5(3) . . ?
O7 Cl1 O5 109.4(3) . . ?
O6 Cl1 O5 109.9(2) . . ?
O7' Cl1' O8' 109.4(6) . . ?
O7' Cl1' O5' 109.5(6) . . ?
O8' Cl1' O5' 109.7(6) . . ?
O7' Cl1' O6' 109.6(6) . . ?
O8' Cl1' O6' 109.3(6) . . ?
O5' Cl1' O6' 109.3(6) . . ?
Cl3 C73 Cl2 110.4(5) . . ?
Cl3 C73 Cl4 110.9(5) . . ?
Cl2 C73 Cl4 110.7(5) . . ?
Cl3 C73 H73A 108.2 . . ?
Cl2 C73 H73A 108.4 . . ?
Cl4 C73 H73A 108.2 . . ?
Cl3' C73' Cl2' 110.6(5) . . ?
Cl3' C73' Cl4' 110.2(4) . . ?
Cl2' C73' Cl4' 109.9(4) . . ?
Cl3' C73' H73B 108.8 . . ?
Cl2' C73' H73B 108.5 . . ?
Cl4' C73' H73B 108.8 . . ?
C74 Cl5 C74 78.3(3) 3_675 . ?
C74 Cl5 H74B 10.2(3) 3_675 3_675 ?
C74 Cl5 H74B 86.3(5) . 3_675 ?
Cl5 C74 Cl6 116.9(4) 3_675 . ?
Cl5 C74 Cl5 101.7(3) 3_675 . ?
Cl6 C74 Cl5 115.7(4) . . ?
Cl5 C74 H74A 105.4 3_675 . ?
Cl6 C74 H74A 108.1 . . ?
Cl5 C74 H74A 108.1 . . ?
Cl5 C74 H74B 8.8 3_675 . ?
Cl6 C74 H74B 108.4 . . ?
Cl5 C74 H74B 108.6 . . ?
H74A C74 H74B 107.6 . . ?

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
C35 O1 C1 C2 -75.7(4) . . . . ?
C35 O1 C1 C6 111.9(3) . . . . ?
O1 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 C3 -6.1(4) . . . . ?
O1 C1 C2 P2 -3.9(4) . . . . ?
C6 C1 C2 P2 168.0(2) . . . . ?
C29 P2 C2 C1 101.4(3) . . . . ?
C23 P2 C2 C1 -148.6(3) . . . . ?
Cu2 P2 C2 C1 -29.1(3) . . . . ?
C29 P2 C2 C3 -84.8(3) . . . . ?
C23 P2 C2 C3 25.2(3) . . . . ?
Cu2 P2 C2 C3 144.6(2) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
P2 C2 C3 C4 -172.9(2) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C2 C3 C4 C7 -176.9(3) . . . . ?
C3 C4 C5 C6 -3.2(5) . . . . ?
C7 C4 C5 C6 177.3(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 P1 172.2(3) . . . . ?
O1 C1 C6 C5 178.9(3) . . . . ?
C2 C1 C6 C5 6.5(5) . . . . ?
O1 C1 C6 P1 4.4(4) . . . . ?
C2 C1 C6 P1 -168.0(2) . . . . ?
C17 P1 C6 C5 91.6(3) . . . . ?
C11 P1 C6 C5 -16.7(3) . . . . ?
Cu1 P1 C6 C5 -144.4(3) . . . . ?
C17 P1 C6 C1 -94.3(3) . . . . ?
C11 P1 C6 C1 157.3(2) . . . . ?
Cu1 P1 C6 C1 29.6(3) . . . . ?
C3 C4 C7 C9 -128.5(4) . . . . ?
C5 C4 C7 C9 51.0(4) . . . . ?
C3 C4 C7 C8 -7.0(5) . . . . ?
C5 C4 C7 C8 172.5(3) . . . . ?
C3 C4 C7 C10 112.4(4) . . . . ?
C5 C4 C7 C10 -68.2(4) . . . . ?
C17 P1 C11 C16 6.7(4) . . . . ?
C6 P1 C11 C16 114.3(3) . . . . ?
Cu1 P1 C11 C16 -130.3(3) . . . . ?
C17 P1 C11 C12 -174.5(3) . . . . ?
C6 P1 C11 C12 -66.9(4) . . . . ?
Cu1 P1 C11 C12 48.5(4) . . . . ?
C16 C11 C12 C13 1.5(7) . . . . ?
P1 C11 C12 C13 -177.3(4) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 C15 -1.5(8) . . . . ?
C13 C14 C15 C16 2.1(8) . . . . ?
C12 C11 C16 C15 -0.9(7) . . . . ?
P1 C11 C16 C15 177.9(4) . . . . ?
C14 C15 C16 C11 -1.0(8) . . . . ?
C11 P1 C17 C22 -102.0(4) . . . . ?
C6 P1 C17 C22 151.2(4) . . . . ?
Cu1 P1 C17 C22 37.0(4) . . . . ?
C11 P1 C17 C18 77.7(4) . . . . ?
C6 P1 C17 C18 -29.0(4) . . . . ?
Cu1 P1 C17 C18 -143.3(3) . . . . ?
C22 C17 C18 C19 -0.8(7) . . . . ?
P1 C17 C18 C19 179.5(4) . . . . ?
C17 C18 C19 C20 1.6(8) . . . . ?
C18 C19 C20 C21 -2.9(8) . . . . ?
C19 C20 C21 C22 3.3(10) . . . . ?
C18 C17 C22 C21 1.3(9) . . . . ?
P1 C17 C22 C21 -179.0(5) . . . . ?
C20 C21 C22 C17 -2.6(11) . . . . ?
C29 P2 C23 C28 -3.3(4) . . . . ?
C2 P2 C23 C28 -112.0(4) . . . . ?
Cu2 P2 C23 C28 127.6(3) . . . . ?
C29 P2 C23 C24 178.4(3) . . . . ?
C2 P2 C23 C24 69.7(3) . . . . ?
Cu2 P2 C23 C24 -50.8(3) . . . . ?
C28 C23 C24 C25 1.8(6) . . . . ?
P2 C23 C24 C25 -179.8(4) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C25 C26 C27 C28 1.2(11) . . . . ?
C24 C23 C28 C27 -0.3(7) . . . . ?
P2 C23 C28 C27 -178.6(4) . . . . ?
C26 C27 C28 C23 -1.2(10) . . . . ?
C23 P2 C29 C30 -57.2(3) . . . . ?
C2 P2 C29 C30 49.9(3) . . . . ?
Cu2 P2 C29 C30 176.5(3) . . . . ?
C23 P2 C29 C34 123.0(2) . . . . ?
C2 P2 C29 C34 -130.0(2) . . . . ?
Cu2 P2 C29 C34 -3.3(3) . . . . ?
C34 C29 C30 C31 -1.9(6) . . . . ?
P2 C29 C30 C31 178.3(4) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C30 C31 C32 C33 1.3(8) . . . . ?
C31 C32 C33 C34 -2.7(7) . . . . ?
C32 C33 C34 C29 1.7(6) . . . . ?
C30 C29 C34 C33 0.5(5) . . . . ?
P2 C29 C34 C33 -179.6(3) . . . . ?
C1 O1 C35 C36 178.0(2) . . . . ?
C37 O2 C36 C35 175.3(3) . . . . ?
Cu2 O2 C36 C35 -26.6(3) . . . . ?
O1 C35 C36 O2 -42.7(3) . . . . ?
C36 O2 C37 C38 -64.1(4) . . . . ?
Cu2 O2 C37 C38 135.1(3) . . . . ?
C36 O2 C37 C42 123.3(3) . . . . ?
Cu2 O2 C37 C42 -37.5(3) . . . . ?
O2 C37 C38 C39 178.4(3) . . . . ?
C42 C37 C38 C39 -9.5(5) . . . . ?
O2 C37 C38 P4 -9.8(4) . . . . ?
C42 C37 C38 P4 162.3(2) . . . . ?
C59 P4 C38 C37 105.5(3) . . . . ?
C65 P4 C38 C37 -147.7(3) . . . . ?
Cu1 P4 C38 C37 -22.8(3) . . . . ?
C59 P4 C38 C39 -83.0(3) . . . . ?
C65 P4 C38 C39 23.8(3) . . . . ?
Cu1 P4 C38 C39 148.7(2) . . . . ?
C37 C38 C39 C40 3.5(5) . . . . ?
P4 C38 C39 C40 -168.3(3) . . . . ?
C38 C39 C40 C41 4.3(5) . . . . ?
C38 C39 C40 C43 -177.6(3) . . . . ?
C39 C40 C41 C42 -6.3(5) . . . . ?
C43 C40 C41 C42 175.5(3) . . . . ?
C40 C41 C42 C37 0.5(5) . . . . ?
C40 C41 C42 P3 171.4(2) . . . . ?
O2 C37 C42 C41 -179.7(3) . . . . ?
C38 C37 C42 C41 7.6(5) . . . . ?
O2 C37 C42 P3 8.8(4) . . . . ?
C38 C37 C42 P3 -163.9(3) . . . . ?
C53 P3 C42 C41 87.5(3) . . . . ?
C47 P3 C42 C41 -22.8(3) . . . . ?
Cu2 P3 C42 C41 -146.0(3) . . . . ?
C53 P3 C42 C37 -101.4(3) . . . . ?
C47 P3 C42 C37 148.3(2) . . . . ?
Cu2 P3 C42 C37 25.0(3) . . . . ?
C39 C40 C43 C45 -115.9(4) . . . . ?
C41 C40 C43 C45 62.2(4) . . . . ?
C39 C40 C43 C44 5.0(5) . . . . ?
C41 C40 C43 C44 -176.9(3) . . . . ?
C39 C40 C43 C46 124.4(4) . . . . ?
C41 C40 C43 C46 -57.5(4) . . . . ?
C53 P3 C47 C48 170.2(3) . . . . ?
C42 P3 C47 C48 -79.5(3) . . . . ?
Cu2 P3 C47 C48 33.8(3) . . . . ?
C53 P3 C47 C52 -8.8(3) . . . . ?
C42 P3 C47 C52 101.5(3) . . . . ?
Cu2 P3 C47 C52 -145.1(3) . . . . ?
C52 C47 C48 C49 -1.2(5) . . . . ?
P3 C47 C48 C49 179.8(3) . . . . ?
C47 C48 C49 C50 1.8(6) . . . . ?
C48 C49 C50 C51 -0.1(6) . . . . ?
C49 C50 C51 C52 -2.2(7) . . . . ?
C48 C47 C52 C51 -1.2(6) . . . . ?
P3 C47 C52 C51 177.8(3) . . . . ?
C50 C51 C52 C47 2.9(7) . . . . ?
C47 P3 C53 C58 119.7(3) . . . . ?
C42 P3 C53 C58 10.9(3) . . . . ?
Cu2 P3 C53 C58 -105.0(3) . . . . ?
C47 P3 C53 C54 -64.0(3) . . . . ?
C42 P3 C53 C54 -172.8(2) . . . . ?
Cu2 P3 C53 C54 71.3(3) . . . . ?
C58 C53 C54 C55 -1.4(5) . . . . ?
P3 C53 C54 C55 -177.8(3) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
C54 C55 C56 C57 -0.9(6) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C57 C58 C53 -0.3(6) . . . . ?
C54 C53 C58 C57 0.8(5) . . . . ?
P3 C53 C58 C57 177.1(3) . . . . ?
C65 P4 C59 C60 -116.2(3) . . . . ?
C38 P4 C59 C60 -9.8(3) . . . . ?
Cu1 P4 C59 C60 117.4(3) . . . . ?
C65 P4 C59 C64 66.5(3) . . . . ?
C38 P4 C59 C64 172.9(3) . . . . ?
Cu1 P4 C59 C64 -59.9(3) . . . . ?
C64 C59 C60 C61 2.5(5) . . . . ?
P4 C59 C60 C61 -174.8(3) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C60 C61 C62 C63 -1.3(6) . . . . ?
C61 C62 C63 C64 2.4(6) . . . . ?
C62 C63 C64 C59 -1.0(6) . . . . ?
C60 C59 C64 C63 -1.4(5) . . . . ?
P4 C59 C64 C63 176.0(3) . . . . ?
C59 P4 C65 C70 10.2(4) . . . . ?
C38 P4 C65 C70 -98.5(3) . . . . ?
Cu1 P4 C65 C70 137.3(3) . . . . ?
C59 P4 C65 C66 -168.6(3) . . . . ?
C38 P4 C65 C66 82.7(4) . . . . ?
Cu1 P4 C65 C66 -41.6(4) . . . . ?
C70 C65 C66 C67 -0.7(7) . . . . ?
P4 C65 C66 C67 178.2(4) . . . . ?
C65 C66 C67 C68 0.5(9) . . . . ?
C66 C67 C68 C69 -0.2(9) . . . . ?
C67 C68 C69 C70 0.2(8) . . . . ?
C66 C65 C70 C69 0.7(6) . . . . ?
P4 C65 C70 C69 -178.1(3) . . . . ?
C68 C69 C70 C65 -0.5(7) . . . . ?
O4 C71 O3 Cu1 54.5(6) . . . . ?
C72 C71 O3 Cu1 -134.5(4) . . . . ?
O3 C71 O4 Cu2 -0.2(6) . . . . ?
C72 C71 O4 Cu2 -171.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C36 H36B O7^a 0.99 2.61 3.470(5) 145.0 . yes

_refine_diff_density_max         0.901
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_shelxl_sq
_database_code_depnum_ccdc_archive 'CCDC 1858400'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H35 Ag Cl6 N O4 P2'
_chemical_formula_weight         940.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.219(2)
_cell_length_b                   25.594(5)
_cell_length_c                   14.172(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.92(3)
_cell_angle_gamma                90
_cell_volume                     4060.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    12958
_cell_measurement_theta_min      1.5913
_cell_measurement_theta_max      27.8625

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_reflns_number            29906
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.591
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7269
_reflns_number_gt                6472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
# SQUEEZE RESULTS (Version = 200618) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1  0.282  0.250  0.252       419       176 '3CHCl3 ' 
   2  0.719  0.750 -0.250       414       176 '3CHCl3 ' 
# Missing Reflections Below sin(th)/lambda = 0.25 
loop_ 
  _platon_missing_refln_index_h 
  _platon_missing_refln_index_k 
  _platon_missing_refln_index_l 
  _platon_missing_refln_theta 
    0    0    1     1.440 
    1    0    1     2.397 
    0    1    1     1.645 
    2    2    1     4.312 
_platon_squeeze_void_probe_radius                  1.20 
_platon_squeeze_details 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+4.5891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7269
_refine_ls_number_parameters     495
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag 0.25475(2) 0.64223(2) 0.19929(2) 0.01880(7) Uani 1 1 d . . . . .
P1 P 0.11739(6) 0.64121(3) 0.32861(5) 0.01524(15) Uani 1 1 d . . . . .
P2 P 0.26790(6) 0.64147(3) 0.02655(5) 0.01593(15) Uani 1 1 d . . . . .
N1 N 0.4257(2) 0.56334(10) 0.27809(16) 0.0243(6) Uani 1 1 d . . . . .
O1 O 0.1243(2) 0.750000 0.24511(18) 0.0186(6) Uani 1 2 d S T P . .
O2 O 0.2083(2) 0.750000 0.08671(18) 0.0186(6) Uani 1 2 d S T P . .
O3 O 0.44739(18) 0.61150(9) 0.26918(14) 0.0264(5) Uani 1 1 d . . . . .
O4 O 0.32689(18) 0.54537(8) 0.24491(15) 0.0280(5) Uani 1 1 d . . . . .
O5 O 0.5000(2) 0.53375(10) 0.31933(16) 0.0374(6) Uani 1 1 d . . . . .
C1 C 0.1711(2) 0.60386(11) 0.43249(19) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.2912(3) 0.60793(13) 0.4623(2) 0.0279(7) Uani 1 1 d . . . . .
H2 H 0.342807 0.628982 0.427912 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3359(3) 0.58131(16) 0.5424(2) 0.0386(9) Uani 1 1 d . . . . .
H3 H 0.418092 0.584417 0.562711 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2618(3) 0.55022(15) 0.5930(2) 0.0365(8) Uani 1 1 d . . . . .
H4 H 0.293132 0.531895 0.647421 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1430(3) 0.54599(12) 0.5642(2) 0.0282(7) Uani 1 1 d . . . . .
H5 H 0.092069 0.524757 0.598948 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0967(3) 0.57269(11) 0.4843(2) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.014284 0.569714 0.464891 0.026 Uiso 1 1 calc R U . . .
C7 C -0.0221(2) 0.60848(11) 0.29016(18) 0.0185(6) Uani 1 1 d . . . . .
C8 C -0.0126(3) 0.55883(11) 0.25012(19) 0.0233(6) Uani 1 1 d . . . . .
H8 H 0.063918 0.543851 0.243874 0.028 Uiso 1 1 calc R U . . .
C9 C -0.1146(3) 0.53144(12) 0.2195(2) 0.0294(7) Uani 1 1 d . . . . .
H9 H -0.107929 0.497505 0.193226 0.035 Uiso 1 1 calc R U . . .
C10 C -0.2254(3) 0.55342(14) 0.2273(2) 0.0359(8) Uani 1 1 d . . . . .
H10 H -0.295009 0.534594 0.205735 0.043 Uiso 1 1 calc R U . . .
C11 C -0.2366(3) 0.60271(14) 0.2662(2) 0.0353(8) Uani 1 1 d . . . . .
H11 H -0.313424 0.617634 0.271494 0.042 Uiso 1 1 calc R U . . .
C12 C -0.1339(3) 0.63025(13) 0.2975(2) 0.0275(7) Uani 1 1 d . . . . .
H12 H -0.140879 0.664120 0.324000 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0365(5) 0.750000 0.6897(4) 0.077(2) Uani 1 2 d S TU P . .
H13A H 0.001355 0.744365 0.750292 0.116 Uiso 0.5 1 d R U P . .
H13B H 0.078099 0.783698 0.690946 0.116 Uiso 0.5 1 d R U P . .
H13C H 0.093508 0.721937 0.679030 0.116 Uiso 0.5 1 d R U P . .
C14 C -0.1400(4) 0.70259(15) 0.6212(3) 0.0593(13) Uani 1 1 d . U . . .
H14A H -0.090722 0.670997 0.627006 0.089 Uiso 1 1 calc R U . . .
H14B H -0.195874 0.699768 0.565161 0.089 Uiso 1 1 calc R U . . .
H14C H -0.184980 0.706440 0.677695 0.089 Uiso 1 1 calc R U . . .
C15 C -0.0602(4) 0.750000 0.6114(3) 0.0211(9) Uani 1 2 d S T P . .
C16 C -0.0041(3) 0.750000 0.5155(3) 0.0173(8) Uani 1 2 d S T P . .
C17 C 0.0247(2) 0.70352(11) 0.47126(19) 0.0186(6) Uani 1 1 d . . . . .
H17 H 0.012719 0.671365 0.502748 0.022 Uiso 1 1 calc R U . . .
C18 C 0.0708(2) 0.70266(10) 0.38167(18) 0.0149(5) Uani 1 1 d . . . . .
C19 C 0.0865(3) 0.750000 0.3361(3) 0.0162(8) Uani 1 2 d S T P . .
C20 C 0.0372(5) 0.750000 0.1718(3) 0.0543(15) Uani 1 2 d S TU P . .
H20 H -0.045831 0.750000 0.181242 0.065 Uiso 1 2 calc R U P . .
C21 C 0.0824(4) 0.750000 0.0814(3) 0.0375(12) Uani 1 2 d S T P . .
H21 H 0.033762 0.750000 0.023853 0.045 Uiso 1 2 calc R U P . .
C22 C 0.2647(3) 0.750000 0.0039(3) 0.0157(8) Uani 1 2 d S T P . .
C23 C 0.2968(2) 0.70256(10) -0.03584(19) 0.0180(6) Uani 1 1 d . . . . .
C24 C 0.3517(3) 0.70360(11) -0.12125(19) 0.0199(6) Uani 1 1 d . . . . .
H24 H 0.373577 0.671404 -0.148600 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3758(4) 0.750000 -0.1682(3) 0.0192(8) Uani 1 2 d S T P . .
C26 C 0.4307(4) 0.750000 -0.2647(3) 0.0239(9) Uani 1 2 d S T P . .
C27 C 0.5655(4) 0.750000 -0.2499(4) 0.0464(14) Uani 1 2 d S T P . .
H27A H 0.598790 0.774229 -0.294705 0.070 Uiso 0.5 1 d R U P . .
H27B H 0.595811 0.714709 -0.260347 0.070 Uiso 0.5 1 d R U P . .
H27C H 0.589286 0.761061 -0.185087 0.070 Uiso 0.5 1 d R U P . .
C28 C 0.3906(3) 0.70154(13) -0.3231(2) 0.0356(8) Uani 1 1 d . . . . .
H28A H 0.420587 0.703988 -0.386274 0.053 Uiso 1 1 calc R U . . .
H28B H 0.303104 0.699848 -0.328708 0.053 Uiso 1 1 calc R U . . .
H28C H 0.422485 0.669973 -0.291434 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3845(2) 0.59967(10) -0.01527(19) 0.0168(6) Uani 1 1 d . . . . .
C30 C 0.4956(3) 0.60161(12) 0.0357(2) 0.0240(6) Uani 1 1 d . . . . .
H30 H 0.505095 0.621443 0.092414 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5921(3) 0.57441(13) 0.0033(2) 0.0290(7) Uani 1 1 d . . . . .
H31 H 0.667698 0.575974 0.037771 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5787(3) 0.54523(12) -0.0784(2) 0.0276(7) Uani 1 1 d . . . . .
H32 H 0.644937 0.526702 -0.100142 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4692(3) 0.54291(12) -0.1288(2) 0.0266(7) Uani 1 1 d . . . . .
H33 H 0.460165 0.522852 -0.185219 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3722(3) 0.56980(11) -0.0972(2) 0.0223(6) Uani 1 1 d . . . . .
H34 H 0.296759 0.567755 -0.131809 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1291(2) 0.61777(11) -0.0333(2) 0.0199(6) Uani 1 1 d . . . . .
C36 C 0.0885(3) 0.63263(15) -0.1241(3) 0.0413(9) Uani 1 1 d . . . . .
H36 H 0.134258 0.656235 -0.158666 0.050 Uiso 1 1 calc R U . . .
C37 C -0.0183(3) 0.61322(18) -0.1645(3) 0.0544(12) Uani 1 1 d . . . . .
H37 H -0.045404 0.623740 -0.226623 0.065 Uiso 1 1 calc R U . . .
C38 C -0.0856(3) 0.57882(16) -0.1157(3) 0.0448(9) Uani 1 1 d . . . . .
H38 H -0.158212 0.565275 -0.144234 0.054 Uiso 1 1 calc R U . . .
C39 C -0.0475(3) 0.56432(16) -0.0262(3) 0.0445(10) Uani 1 1 d . . . . .
H39 H -0.094048 0.540890 0.008032 0.053 Uiso 1 1 calc R U . . .
C40 C 0.0596(3) 0.58373(14) 0.0153(2) 0.0358(8) Uani 1 1 d . . . . .
H40 H 0.085264 0.573467 0.077824 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5079(7) 0.7287(5) 0.3261(6) 0.0585(17) Uani 0.3 1 d D U P A 1
H41A H 0.508208 0.691165 0.326163 0.070 Uiso 0.3 1 d R U P A 1
Cl1 Cl 0.4586(4) 0.750000 0.2115(3) 0.0820(13) Uani 0.6 2 d DS TU P A 1
Cl2 Cl 0.4040(3) 0.750000 0.4058(3) 0.0711(8) Uani 0.6 2 d DS TU P A 1
Cl3 Cl 0.6517(3) 0.750000 0.3563(2) 0.0657(9) Uani 0.6 2 d DS TU P A 1
C41' C 0.5162(9) 0.7280(7) 0.3291(7) 0.0619(19) Uani 0.15 1 d D U P B 2
H41B H 0.516303 0.690466 0.329117 0.074 Uiso 0.15 1 d R U P B 2
Cl1' Cl 0.4137(5) 0.750000 0.2378(5) 0.0424(14) Uani 0.3 2 d DS TU P B 2
Cl2' Cl 0.4685(8) 0.750000 0.4382(4) 0.0838(17) Uani 0.3 2 d DS TU P B 2
Cl3' Cl 0.6613(6) 0.750000 0.3118(6) 0.0758(19) Uani 0.3 2 d DS TU P B 2
C42 C 0.5233(14) 0.7198(9) 0.3254(12) 0.065(2) Uani 0.05 1 d D U P C 3
H42A H 0.513611 0.682693 0.318313 0.078 Uiso 0.05 1 d R U P C 3
Cl4 Cl 0.3879(11) 0.750000 0.2856(12) 0.056(2) Uani 0.1 2 d DS TU P C 3
Cl5 Cl 0.5546(17) 0.7334(9) 0.4464(9) 0.065(2) Uani 0.05 1 d D U P C 3
Cl6 Cl 0.6413(13) 0.7396(10) 0.2578(12) 0.059(3) Uani 0.05 1 d D U P C 3


_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
Ag1 O3 2.445(2) . ?
Ag1 P2 2.4627(9) . ?
Ag1 P1 2.4740(10) . ?
P1 C1 1.823(3) . ?
P1 C7 1.825(3) . ?
P1 C18 1.835(3) . ?
P2 C29 1.820(3) . ?
P2 C35 1.825(3) . ?
P2 C23 1.836(3) . ?
N1 O5 1.242(3) . ?
N1 O4 1.261(3) . ?
N1 O3 1.264(3) . ?
O1 C20 1.378(6) . ?
O1 C19 1.384(4) . ?
O2 C22 1.371(4) . ?
O2 C21 1.410(5) . ?
C1 C2 1.389(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.383(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.498(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13A 0.9800 4_575 ?
C13 H13B 0.9800 4_575 ?
C13 H13C 0.9799 4_575 ?
C14 C15 1.520(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.537(5) . ?
C16 C17 1.393(3) 4_575 ?
C16 C17 1.393(3) . ?
C17 C18 1.404(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C20 C21 1.409(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 C23 1.396(3) 4_575 ?
C23 C24 1.395(4) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.537(5) . ?
C26 C27 1.513(7) . ?
C26 C28 1.541(4) . ?
C26 C28 1.541(4) 4_575 ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27A 0.9801 4_575 ?
C27 H27B 0.9801 4_575 ?
C27 H27C 0.9800 4_575 ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.389(4) . ?
C29 C30 1.398(4) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.384(4) . ?
C35 C36 1.388(4) . ?
C36 C37 1.385(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C41 1.09(3) 4_575 ?
C41 Cl3 1.729(8) . ?
C41 Cl2 1.765(8) . ?
C41 Cl1 1.766(8) . ?
C41 H41A 0.9600 . ?
C41' C41' 1.13(4) 4_575 ?
C41' Cl3' 1.756(10) . ?
C41' Cl2' 1.763(10) . ?
C41' Cl1' 1.764(10) . ?
C41' H41B 0.9597 . ?
C42 C42 1.55(5) 4_575 ?
C42 Cl5 1.761(10) . ?
C42 Cl4 1.762(10) . ?
C42 Cl6 1.762(10) . ?
C42 Cl6 1.98(3) 4_575 ?
C42 Cl5 2.10(2) 4_575 ?
C42 H42A 0.9602 . ?
Cl5 Cl5 0.85(5) 4_575 ?
Cl6 Cl6 0.53(5) 4_575 ?

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
O3 Ag1 P2 106.79(6) . . ?
O3 Ag1 P1 105.94(5) . . ?
P2 Ag1 P1 144.99(3) . . ?
C1 P1 C7 103.28(13) . . ?
C1 P1 C18 101.90(12) . . ?
C7 P1 C18 104.67(13) . . ?
C1 P1 Ag1 114.56(9) . . ?
C7 P1 Ag1 110.39(9) . . ?
C18 P1 Ag1 120.26(9) . . ?
C29 P2 C35 105.22(13) . . ?
C29 P2 C23 100.91(12) . . ?
C35 P2 C23 103.42(13) . . ?
C29 P2 Ag1 114.93(9) . . ?
C35 P2 Ag1 110.96(10) . . ?
C23 P2 Ag1 119.77(9) . . ?
O5 N1 O4 119.8(3) . . ?
O5 N1 O3 120.9(3) . . ?
O4 N1 O3 119.2(2) . . ?
C20 O1 C19 117.1(3) . . ?
C22 O2 C21 118.3(3) . . ?
N1 O3 Ag1 100.55(16) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 P1 117.8(2) . . ?
C6 C1 P1 123.2(2) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 P1 123.8(2) . . ?
C8 C7 P1 116.8(2) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C13 H13A 109.5(3) . 4_575 ?
H13A C13 H13A 16.9 . 4_575 ?
H13B C13 H13A 94.3 . 4_575 ?
H13C C13 H13A 123.3 . 4_575 ?
C15 C13 H13B 109.46(10) . 4_575 ?
H13A C13 H13B 94.3 . 4_575 ?
H13B C13 H13B 123.3 . 4_575 ?
H13C C13 H13B 16.9 . 4_575 ?
H13A C13 H13B 109.5 4_575 4_575 ?
C15 C13 H13C 109.45(17) . 4_575 ?
H13A C13 H13C 123.3 . 4_575 ?
H13B C13 H13C 16.9 . 4_575 ?
H13C C13 H13C 94.3 . 4_575 ?
H13A C13 H13C 109.5 4_575 4_575 ?
H13B C13 H13C 109.5 4_575 4_575 ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C14 109.5(3) . 4_575 ?
C13 C15 C14 109.5(3) . . ?
C14 C15 C14 105.9(4) 4_575 . ?
C13 C15 C16 109.6(4) . . ?
C14 C15 C16 111.1(2) 4_575 . ?
C14 C15 C16 111.1(2) . . ?
C17 C16 C17 117.3(3) 4_575 . ?
C17 C16 C15 121.32(17) 4_575 . ?
C17 C16 C15 121.32(17) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.3(2) . . ?
C19 C18 P1 120.5(2) . . ?
C17 C18 P1 121.1(2) . . ?
O1 C19 C18 119.32(17) . . ?
O1 C19 C18 119.33(17) . 4_575 ?
C18 C19 C18 121.3(3) . 4_575 ?
O1 C20 C21 113.9(4) . . ?
O1 C20 H20 123.1 . . ?
C21 C20 H20 123.1 . . ?
C20 C21 O2 111.9(4) . . ?
C20 C21 H21 124.0 . . ?
O2 C21 H21 124.0 . . ?
O2 C22 C23 119.51(17) . . ?
O2 C22 C23 119.51(17) . 4_575 ?
C23 C22 C23 120.8(3) . 4_575 ?
C24 C23 C22 118.4(3) . . ?
C24 C23 P2 122.5(2) . . ?
C22 C23 P2 119.2(2) . . ?
C23 C24 C25 122.7(3) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C24 116.5(3) 4_575 . ?
C24 C25 C26 121.74(17) 4_575 . ?
C24 C25 C26 121.74(18) . . ?
C27 C26 C25 109.5(4) . . ?
C27 C26 C28 109.1(2) . . ?
C25 C26 C28 111.0(2) . . ?
C27 C26 C28 109.1(2) . 4_575 ?
C25 C26 C28 111.0(2) . 4_575 ?
C28 C26 C28 107.2(4) . 4_575 ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.36(18) . 4_575 ?
H27A C27 H27A 78.5 . 4_575 ?
H27B C27 H27A 33.6 . 4_575 ?
H27C C27 H27A 134.3 . 4_575 ?
C26 C27 H27B 109.44(5) . 4_575 ?
H27A C27 H27B 33.6 . 4_575 ?
H27B C27 H27B 134.3 . 4_575 ?
H27C C27 H27B 78.5 . 4_575 ?
H27A C27 H27B 109.5 4_575 4_575 ?
C26 C27 H27C 109.6(2) . 4_575 ?
H27A C27 H27C 134.3 . 4_575 ?
H27B C27 H27C 78.5 . 4_575 ?
H27C C27 H27C 33.6 . 4_575 ?
H27A C27 H27C 109.5 4_575 4_575 ?
H27B C27 H27C 109.5 4_575 4_575 ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.1(3) . . ?
C34 C29 P2 124.3(2) . . ?
C30 C29 P2 116.5(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C40 C35 C36 118.3(3) . . ?
C40 C35 P2 118.0(2) . . ?
C36 C35 P2 123.7(2) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.9(3) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C41 C41 Cl3 71.6(4) 4_575 . ?
C41 C41 Cl2 72.0(4) 4_575 . ?
Cl3 C41 Cl2 112.9(6) . . ?
C41 C41 Cl1 72.0(4) 4_575 . ?
Cl3 C41 Cl1 111.0(6) . . ?
Cl2 C41 Cl1 108.3(5) . . ?
C41 C41 H41A 179.8 4_575 . ?
Cl3 C41 H41A 108.2 . . ?
Cl2 C41 H41A 108.1 . . ?
Cl1 C41 H41A 108.2 . . ?
C41 Cl1 C41 36.0(9) . 4_575 ?
C41 Cl2 C41 36.0(9) 4_575 . ?
C41 Cl3 C41 36.8(9) 4_575 . ?
C41' C41' Cl3' 71.3(6) 4_575 . ?
C41' C41' Cl2' 71.3(6) 4_575 . ?
Cl3' C41' Cl2' 111.1(8) . . ?
C41' C41' Cl1' 71.4(6) 4_575 . ?
Cl3' C41' Cl1' 111.1(8) . . ?
Cl2' C41' Cl1' 108.6(7) . . ?
C41' C41' H41B 179.9 4_575 . ?
Cl3' C41' H41B 108.7 . . ?
Cl2' C41' H41B 108.7 . . ?
Cl1' C41' H41B 108.7 . . ?
C41' Cl1' C41' 37.3(12) 4_575 . ?
C41' Cl2' C41' 37.3(12) 4_575 . ?
C41' Cl3' C41' 37.5(12) 4_575 . ?
C42 C42 Cl5 78.6(9) 4_575 . ?
C42 C42 Cl4 64.0(8) 4_575 . ?
Cl5 C42 Cl4 109.6(9) . . ?
C42 C42 Cl6 73.3(9) 4_575 . ?
Cl5 C42 Cl6 111.4(9) . . ?
Cl4 C42 Cl6 111.3(9) . . ?
C42 C42 Cl6 58.4(10) 4_575 4_575 ?
Cl5 C42 Cl6 105.7(11) . 4_575 ?
Cl4 C42 Cl6 101.8(12) . 4_575 ?
Cl6 C42 Cl6 14.9(14) . 4_575 ?
C42 C42 H42A 171.5 4_575 . ?
Cl5 C42 H42A 108.2 . . ?
Cl4 C42 H42A 108.2 . . ?
Cl6 C42 H42A 108.1 . . ?
Cl6 C42 H42A 122.8 4_575 . ?
Cl5 C42 H42A 131.3 4_575 . ?
Cl5 Cl5 C42 101.4(9) 4_575 . ?
Cl6 Cl6 C42 106.7(9) 4_575 . ?

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
O5 N1 O3 Ag1 -173.9(2) . . . . ?
O4 N1 O3 Ag1 5.7(3) . . . . ?
C7 P1 C1 C2 160.8(2) . . . . ?
C18 P1 C1 C2 -90.8(2) . . . . ?
Ag1 P1 C1 C2 40.7(2) . . . . ?
C7 P1 C1 C6 -20.9(3) . . . . ?
C18 P1 C1 C6 87.5(2) . . . . ?
Ag1 P1 C1 C6 -141.0(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
P1 C1 C2 C3 178.4(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
P1 C1 C6 C5 -178.6(2) . . . . ?
C1 P1 C7 C12 109.8(3) . . . . ?
C18 P1 C7 C12 3.5(3) . . . . ?
Ag1 P1 C7 C12 -127.3(2) . . . . ?
C1 P1 C7 C8 -71.0(2) . . . . ?
C18 P1 C7 C8 -177.3(2) . . . . ?
Ag1 P1 C7 C8 51.9(2) . . . . ?
C12 C7 C8 C9 -1.0(4) . . . . ?
P1 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
P1 C7 C12 C11 179.8(2) . . . . ?
C10 C11 C12 C7 -0.3(5) . . . . ?
C13 C15 C16 C17 -88.6(3) . . . 4_575 ?
C14 C15 C16 C17 32.6(5) 4_575 . . 4_575 ?
C14 C15 C16 C17 150.2(4) . . . 4_575 ?
C13 C15 C16 C17 88.6(3) . . . . ?
C14 C15 C16 C17 -150.2(4) 4_575 . . . ?
C14 C15 C16 C17 -32.6(5) . . . . ?
C17 C16 C17 C18 -5.7(6) 4_575 . . . ?
C15 C16 C17 C18 177.0(3) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C18 P1 175.8(3) . . . . ?
C1 P1 C18 C19 144.1(3) . . . . ?
C7 P1 C18 C19 -108.6(3) . . . . ?
Ag1 P1 C18 C19 16.1(3) . . . . ?
C1 P1 C18 C17 -32.4(3) . . . . ?
C7 P1 C18 C17 74.9(2) . . . . ?
Ag1 P1 C18 C17 -160.34(19) . . . . ?
C20 O1 C19 C18 91.6(3) . . . . ?
C20 O1 C19 C18 -91.6(3) . . . 4_575 ?
C17 C18 C19 O1 -175.7(3) . . . . ?
P1 C18 C19 O1 7.7(4) . . . . ?
C17 C18 C19 C18 7.5(5) . . . 4_575 ?
P1 C18 C19 C18 -169.05(19) . . . 4_575 ?
C19 O1 C20 C21 180.000(1) . . . . ?
O1 C20 C21 O2 0.000(0) . . . . ?
C22 O2 C21 C20 180.0 . . . . ?
C21 O2 C22 C23 -92.2(3) . . . . ?
C21 O2 C22 C23 92.2(3) . . . 4_575 ?
O2 C22 C23 C24 178.6(3) . . . . ?
C23 C22 C23 C24 -6.0(6) 4_575 . . . ?
O2 C22 C23 P2 -2.5(4) . . . . ?
C23 C22 C23 P2 173.0(2) 4_575 . . . ?
C29 P2 C23 C24 26.3(3) . . . . ?
C35 P2 C23 C24 -82.4(3) . . . . ?
Ag1 P2 C23 C24 153.5(2) . . . . ?
C29 P2 C23 C22 -152.6(3) . . . . ?
C35 P2 C23 C22 98.7(3) . . . . ?
Ag1 P2 C23 C22 -25.4(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
P2 C23 C24 C25 -178.8(3) . . . . ?
C23 C24 C25 C24 5.5(6) . . . 4_575 ?
C23 C24 C25 C26 -176.9(3) . . . . ?
C24 C25 C26 C27 88.7(3) 4_575 . . . ?
C24 C25 C26 C27 -88.7(3) . . . . ?
C24 C25 C26 C28 -150.8(3) 4_575 . . . ?
C24 C25 C26 C28 31.8(5) . . . . ?
C24 C25 C26 C28 -31.7(5) 4_575 . . 4_575 ?
C24 C25 C26 C28 150.8(3) . . . 4_575 ?
C35 P2 C29 C34 19.4(3) . . . . ?
C23 P2 C29 C34 -87.9(2) . . . . ?
Ag1 P2 C29 C34 141.7(2) . . . . ?
C35 P2 C29 C30 -165.7(2) . . . . ?
C23 P2 C29 C30 87.0(2) . . . . ?
Ag1 P2 C29 C30 -43.3(2) . . . . ?
C34 C29 C30 C31 1.0(4) . . . . ?
P2 C29 C30 C31 -174.3(2) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C29 0.6(4) . . . . ?
C30 C29 C34 C33 -1.0(4) . . . . ?
P2 C29 C34 C33 173.8(2) . . . . ?
C29 P2 C35 C40 97.5(3) . . . . ?
C23 P2 C35 C40 -157.1(3) . . . . ?
Ag1 P2 C35 C40 -27.4(3) . . . . ?
C29 P2 C35 C36 -83.6(3) . . . . ?
C23 P2 C35 C36 21.8(3) . . . . ?
Ag1 P2 C35 C36 151.5(3) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?
P2 C35 C36 C37 -179.5(3) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C36 C37 C38 C39 0.9(7) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C36 C35 C40 C39 0.9(5) . . . . ?
P2 C35 C40 C39 179.8(3) . . . . ?
C38 C39 C40 C35 -0.2(6) . . . . ?
Cl3 C41 Cl1 C41 -61.3(6) . . . 4_575 ?
Cl2 C41 Cl1 C41 63.2(6) . . . 4_575 ?
Cl3 C41 Cl2 C41 60.1(6) . . . 4_575 ?
Cl1 C41 Cl2 C41 -63.2(6) . . . 4_575 ?
Cl2 C41 Cl3 C41 -60.4(6) . . . 4_575 ?
Cl1 C41 Cl3 C41 61.5(6) . . . 4_575 ?
Cl3' C41' Cl1' C41' -60.5(9) . . . 4_575 ?
Cl2' C41' Cl1' C41' 62.0(8) . . . 4_575 ?
Cl3' C41' Cl2' C41' 60.4(8) . . . 4_575 ?
Cl1' C41' Cl2' C41' -62.0(8) . . . 4_575 ?
Cl2' C41' Cl3' C41' -60.5(8) . . . 4_575 ?
Cl1' C41' Cl3' C41' 60.5(8) . . . 4_575 ?
Cl5 C42 Cl4 C42 65.9(12) . . . 4_575 ?
Cl6 C42 Cl4 C42 -57.7(13) . . . 4_575 ?
Cl6 C42 Cl4 C42 -45.7(10) 4_575 . . 4_575 ?
Cl5 C42 Cl4 C42 46.5(8) 4_575 . . 4_575 ?
C42 C42 Cl5 Cl5 0.004(16) 4_575 . . 4_575 ?
Cl4 C42 Cl5 Cl5 -56.8(11) . . . 4_575 ?
Cl6 C42 Cl5 Cl5 66.8(11) . . . 4_575 ?
Cl6 C42 Cl5 Cl5 52.2(10) 4_575 . . 4_575 ?
Cl4 C42 Cl5 C42 -56.8(11) . . . 4_575 ?
Cl6 C42 Cl5 C42 66.7(11) . . . 4_575 ?
Cl6 C42 Cl5 C42 52.2(10) 4_575 . . 4_575 ?
Cl5 C42 Cl5 C42 0.00(2) 4_575 . . 4_575 ?
C42 C42 Cl6 Cl6 0.001(10) 4_575 . . 4_575 ?
Cl5 C42 Cl6 Cl6 -70.1(11) . . . 4_575 ?
Cl4 C42 Cl6 Cl6 52.5(11) . . . 4_575 ?
Cl5 C42 Cl6 Cl6 -48.4(8) 4_575 . . 4_575 ?
Cl5 C42 Cl6 C42 -70.1(11) . . . 4_575 ?
Cl4 C42 Cl6 C42 52.5(11) . . . 4_575 ?
Cl6 C42 Cl6 C42 -0.001(13) 4_575 . . 4_575 ?
Cl5 C42 Cl6 C42 -48.4(8) 4_575 . . 4_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C42^c H42A^c O3 0.96 2.07 2.99(2) 160.2 . yes
C41'^b H41B^b O3 0.96 2.31 3.180(18) 151.2 . yes
C41^a H41A^a O3 0.96 2.28 3.167(13) 153.2 . yes
C30 H30 O3 0.95 2.64 3.398(4) 136.8 . yes
C2 H2 O3 0.95 2.65 3.351(4) 131.5 . yes
C41^a H41A^a O3 0.96 2.28 3.167(13) 153.2 . yes
C41'^b H41B^b O3 0.96 2.31 3.180(18) 151.2 . yes
C42^c H42A^c O3 0.96 2.07 2.99(2) 160.2 . yes
C2 H2 O3 0.95 2.65 3.351(4) 131.5 . yes
C30 H30 O3 0.95 2.64 3.398(4) 136.8 . yes
C41^a H41A^a O3 0.96 2.28 3.167(13) 153.2 . yes
C41'^b H41B^b O3 0.96 2.31 3.180(18) 151.2 . yes
C42^c H42A^c O3 0.96 2.07 2.99(2) 160.2 . yes

_refine_diff_density_max         0.692
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1849194'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H73 Cl7 Cu2 O8 P4'
_chemical_formula_weight         1649.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   17.962(3)
_cell_length_b                   20.584(3)
_cell_length_c                   21.081(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.796(3)
_cell_angle_gamma                90
_cell_volume                     7656.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    386(2)
_cell_measurement_reflns_used    25151
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      386(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_reflns_number            79083
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13500
_reflns_number_gt                12809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
# SQUEEZE RESULTS (Version = 200618) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1  0.192  0.294  0.854       255        98 '1.5CHCl3 ' 
   2 -0.192  0.705  0.145       255        98 '1.5CHCl3 ' 
   3  0.048  0.505  0.463         8         0 ' ' 
   4  0.308  0.794  0.645       256        98 '1.5CHCl3 ' 
   5  0.452  0.005  0.037         8         0 ' ' 
   6  0.692  0.206  0.354       254        98 '1.5CHCl3 ' 
   7  0.548 -0.005  0.963         8         0 ' ' 
   8  0.952  0.495  0.537         8         0 ' ' 
# Missing Reflections Below sin(th)/lambda = 0.25 
loop_ 
  _platon_missing_refln_index_h 
  _platon_missing_refln_index_k 
  _platon_missing_refln_index_l 
  _platon_missing_refln_theta 
   -1    1    1     1.689 
_platon_squeeze_void_probe_radius                  1.20 
_platon_squeeze_details 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+8.6648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13500
_refine_ls_number_parameters     951
_refine_ls_number_restraints     478
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.11365(2) 0.19318(2) 0.42027(2) 0.02717(9) Uani 1 1 d . . . . .
Cu2 Cu -0.00738(2) 0.17049(2) 0.21601(2) 0.02691(9) Uani 1 1 d . . . . .
P1 P 0.21953(4) 0.12994(3) 0.42637(4) 0.02918(16) Uani 1 1 d . . . . .
P2 P 0.07064(4) 0.10036(3) 0.17898(3) 0.02656(15) Uani 1 1 d . . . . .
P3 P -0.06903(4) 0.26328(3) 0.18653(3) 0.02512(15) Uani 1 1 d . . . . .
P4 P 0.07965(4) 0.29640(3) 0.43636(3) 0.02297(15) Uani 1 1 d . . . . .
O1 O 0.14384(11) 0.16556(8) 0.30736(9) 0.0283(4) Uani 1 1 d . . . . .
O2 O 0.05472(10) 0.25567(8) 0.29375(9) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.29608(16) 0.17759(14) 0.40362(13) 0.0297(6) Uani 1 1 d . . . . .
C2 C 0.30354(16) 0.24196(14) 0.42349(14) 0.0331(6) Uani 1 1 d . . . . .
H2 H 0.273144 0.258055 0.451077 0.040 Uiso 1 1 calc R U . . .
C3 C 0.35564(18) 0.28245(15) 0.40276(16) 0.0423(8) Uani 1 1 d . . . . .
H3 H 0.360302 0.325488 0.416365 0.051 Uiso 1 1 calc R U . . .
C4 C 0.40091(19) 0.25840(18) 0.36152(17) 0.0474(8) Uani 1 1 d . . . . .
H4 H 0.435625 0.285510 0.347036 0.057 Uiso 1 1 calc R U . . .
C5 C 0.39448(18) 0.19440(18) 0.34200(15) 0.0439(8) Uani 1 1 d . . . . .
H5 H 0.425323 0.178378 0.314749 0.053 Uiso 1 1 calc R U . . .
C6 C 0.34234(17) 0.15379(15) 0.36273(14) 0.0361(7) Uani 1 1 d . . . . .
H6 H 0.338224 0.110668 0.349362 0.043 Uiso 1 1 calc R U . . .
C7 C 0.26226(17) 0.07869(13) 0.49384(14) 0.0327(6) Uani 1 1 d . . . . .
C8 C 0.21558(19) 0.05454(15) 0.53349(15) 0.0400(7) Uani 1 1 d . . . . .
H8 H 0.164254 0.064831 0.525197 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2448(2) 0.01508(18) 0.58557(17) 0.0520(9) Uani 1 1 d . . . . .
H9 H 0.213251 -0.000662 0.612387 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3209(2) -0.00076(17) 0.59741(18) 0.0524(9) Uani 1 1 d . . . . .
H10 H 0.340606 -0.027258 0.632260 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3675(2) 0.02239(16) 0.55809(17) 0.0478(8) Uani 1 1 d . . . . .
H11 H 0.418639 0.011591 0.566302 0.057 Uiso 1 1 calc R U . . .
C12 C 0.33842(18) 0.06200(15) 0.50590(16) 0.0403(7) Uani 1 1 d . . . . .
H12 H 0.370097 0.077332 0.479030 0.048 Uiso 1 1 calc R U . . .
C13 C 0.19753(15) 0.07266(13) 0.35931(13) 0.0269(6) Uani 1 1 d . . . . .
C14 C 0.20870(16) 0.00574(13) 0.36283(14) 0.0311(6) Uani 1 1 d . . . . .
H14 H 0.233466 -0.012923 0.401195 0.037 Uiso 1 1 calc R U . . .
C15 C 0.18308(15) -0.03351(13) 0.30932(14) 0.0307(6) Uani 1 1 d . . . . .
C16 C 0.14547(15) -0.00397(13) 0.25292(14) 0.0282(6) Uani 1 1 d . . . . .
H16 H 0.128392 -0.029840 0.216975 0.034 Uiso 1 1 calc R U . . .
C17 C 0.13233(15) 0.06282(13) 0.24807(13) 0.0261(6) Uani 1 1 d . . . . .
C18 C 0.16082(15) 0.10059(12) 0.30213(13) 0.0256(6) Uani 1 1 d . . . . .
C19 C 0.19280(19) -0.10780(14) 0.31152(16) 0.0411(7) Uani 1 1 d . . . . .
C20 C 0.2280(3) -0.1319(2) 0.3791(2) 0.0938(18) Uani 1 1 d . . . . .
H20A H 0.226876 -0.178519 0.379801 0.141 Uiso 1 1 calc R U . . .
H20B H 0.199652 -0.115131 0.409807 0.141 Uiso 1 1 calc R U . . .
H20C H 0.279507 -0.117188 0.390014 0.141 Uiso 1 1 calc R U . . .
C21 C 0.2376(3) -0.12770(19) 0.2620(3) 0.0919(18) Uani 1 1 d . . . . .
H21A H 0.242249 -0.174165 0.261939 0.138 Uiso 1 1 calc R U . . .
H21B H 0.287160 -0.108518 0.272014 0.138 Uiso 1 1 calc R U . . .
H21C H 0.212366 -0.113247 0.220204 0.138 Uiso 1 1 calc R U . . .
C22 C 0.1136(2) -0.14022(16) 0.29448(19) 0.0523(9) Uani 1 1 d . . . . .
H22A H 0.089339 -0.127262 0.251864 0.078 Uiso 1 1 calc R U . . .
H22B H 0.083227 -0.126856 0.325076 0.078 Uiso 1 1 calc R U . . .
H22C H 0.119282 -0.186599 0.295952 0.078 Uiso 1 1 calc R U . . .
C23 C 0.13559(16) 0.13048(13) 0.12892(13) 0.0292(6) Uani 1 1 d . . . . .
C24 C 0.21010(17) 0.10879(14) 0.13555(15) 0.0354(7) Uani 1 1 d . . . . .
H24 H 0.228046 0.076663 0.165555 0.043 Uiso 1 1 calc R U . . .
C25 C 0.25743(19) 0.13509(15) 0.09743(17) 0.0430(8) Uani 1 1 d . . . . .
H25 H 0.306960 0.120109 0.101658 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2318(2) 0.18338(16) 0.05316(17) 0.0464(8) Uani 1 1 d . . . . .
H26 H 0.263754 0.200647 0.027481 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1588(2) 0.20567(16) 0.04740(15) 0.0443(8) Uani 1 1 d . . . . .
H27 H 0.141511 0.238623 0.018143 0.053 Uiso 1 1 calc R U . . .
C28 C 0.11072(18) 0.17948(15) 0.08475(14) 0.0366(7) Uani 1 1 d . . . . .
H28 H 0.061311 0.194811 0.080271 0.044 Uiso 1 1 calc R U . . .
C29 C 0.02421(16) 0.03056(13) 0.13450(13) 0.0295(6) Uani 1 1 d . . . . .
C30 C 0.05663(19) -0.00444(15) 0.09084(15) 0.0387(7) Uani 1 1 d . . . . .
H30 H 0.103074 0.008461 0.081625 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0203(2) -0.05878(16) 0.06062(16) 0.0461(8) Uani 1 1 d . . . . .
H31 H 0.042630 -0.082169 0.031382 0.055 Uiso 1 1 calc R U . . .
C32 C -0.0476(2) -0.07795(18) 0.07353(19) 0.0590(10) Uani 1 1 d . . . . .
H32 H -0.071874 -0.114289 0.053123 0.071 Uiso 1 1 calc R U . . .
C33 C -0.0803(3) -0.0433(2) 0.1170(2) 0.0782(14) Uani 1 1 d . . . . .
H33 H -0.126503 -0.056694 0.126288 0.094 Uiso 1 1 calc R U . . .
C34 C -0.0451(2) 0.01114(18) 0.14704(19) 0.0535(9) Uani 1 1 d . . . . .
H34 H -0.068175 0.034719 0.175677 0.064 Uiso 1 1 calc R U . . .
C35 C -0.17138(16) 0.25762(13) 0.16204(12) 0.0267(6) Uani 1 1 d . . . . .
C36 C -0.20654(16) 0.20577(14) 0.18653(13) 0.0319(6) Uani 1 1 d . . . . .
H36 H -0.177290 0.174044 0.210875 0.038 Uiso 1 1 calc R U . . .
C37 C -0.28490(17) 0.20089(15) 0.17502(14) 0.0366(7) Uani 1 1 d . . . . .
H37 H -0.308036 0.166095 0.191753 0.044 Uiso 1 1 calc R U . . .
C38 C -0.32858(17) 0.24779(16) 0.13865(14) 0.0370(7) Uani 1 1 d . . . . .
H38 H -0.381175 0.245244 0.131702 0.044 Uiso 1 1 calc R U . . .
C39 C -0.29368(17) 0.29854(15) 0.11262(14) 0.0371(7) Uani 1 1 d . . . . .
H39 H -0.323138 0.329429 0.087226 0.044 Uiso 1 1 calc R U . . .
C40 C -0.21566(17) 0.30394(14) 0.12386(14) 0.0321(6) Uani 1 1 d . . . . .
H40 H -0.192766 0.338217 0.106095 0.039 Uiso 1 1 calc R U . . .
C41 C -0.03459(16) 0.31148(13) 0.12550(13) 0.0292(6) Uani 1 1 d . . . . .
C42 C -0.04639(17) 0.28832(15) 0.06222(14) 0.0335(6) Uani 1 1 d . . . . .
H42 H -0.076622 0.251918 0.050875 0.040 Uiso 1 1 calc R U . . .
C43 C -0.01323(18) 0.31936(16) 0.01617(15) 0.0403(7) Uani 1 1 d . . . . .
H43 H -0.021609 0.304163 -0.026119 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0325(2) 0.37316(17) 0.03348(17) 0.0470(8) Uani 1 1 d . . . . .
H44 H 0.055861 0.393353 0.002945 0.056 Uiso 1 1 calc R U . . .
C45 C 0.0435(2) 0.39699(17) 0.09584(17) 0.0490(8) Uani 1 1 d . . . . .
H45 H 0.073440 0.433611 0.106878 0.059 Uiso 1 1 calc R U . . .
C46 C 0.01005(18) 0.36646(15) 0.14194(15) 0.0381(7) Uani 1 1 d . . . . .
H46 H 0.017399 0.382664 0.183836 0.046 Uiso 1 1 calc R U . . .
C47 C -0.05774(15) 0.31509(12) 0.25837(13) 0.0257(6) Uani 1 1 d . . . . .
C48 C -0.11020(16) 0.36163(14) 0.26949(14) 0.0323(6) Uani 1 1 d . . . . .
H48 H -0.150841 0.371632 0.236668 0.039 Uiso 1 1 calc R U . . .
C49 C -0.10316(16) 0.39356(14) 0.32868(14) 0.0324(6) Uani 1 1 d . . . . .
C50 C -0.04342(16) 0.37509(13) 0.37738(13) 0.0291(6) Uani 1 1 d . . . . .
H50 H -0.039015 0.394667 0.417673 0.035 Uiso 1 1 calc R U . . .
C51 C 0.01026(15) 0.32846(12) 0.36849(13) 0.0249(6) Uani 1 1 d . . . . .
C52 C 0.00382(14) 0.30172(12) 0.30697(12) 0.0229(5) Uani 1 1 d . . . . .
C53 C -0.15889(18) 0.44611(15) 0.34078(16) 0.0490(9) Uani 1 1 d D U . . .
C54 C -0.2271(3) 0.4538(3) 0.2876(3) 0.0586(19) Uani 0.613(6) 1 d D U P A 1
H54A H -0.210652 0.467047 0.248806 0.088 Uiso 0.613(6) 1 d R U P A 1
H54B H -0.254031 0.413418 0.280215 0.088 Uiso 0.613(6) 1 d R U P A 1
H54C H -0.259942 0.486429 0.299847 0.088 Uiso 0.613(6) 1 d R U P A 1
C55 C -0.1181(4) 0.5080(3) 0.3610(4) 0.074(2) Uani 0.613(6) 1 d D U P A 1
H55A H -0.096469 0.522782 0.325276 0.111 Uiso 0.613(6) 1 d R U P A 1
H55B H -0.152790 0.540096 0.371265 0.111 Uiso 0.613(6) 1 d R U P A 1
H55C H -0.078499 0.501132 0.397826 0.111 Uiso 0.613(6) 1 d R U P A 1
C56 C -0.1943(4) 0.4231(3) 0.4022(3) 0.072(2) Uani 0.613(6) 1 d D U P A 1
H56A H -0.153856 0.416696 0.438477 0.107 Uiso 0.613(6) 1 d R U P A 1
H56B H -0.227796 0.456275 0.412286 0.107 Uiso 0.613(6) 1 d R U P A 1
H56C H -0.221896 0.383265 0.392658 0.107 Uiso 0.613(6) 1 d R U P A 1
C54' C -0.1526(6) 0.4998(4) 0.2870(4) 0.071(3) Uani 0.387(6) 1 d D U P A 2
H54D H -0.102328 0.517537 0.294171 0.106 Uiso 0.387(6) 1 d R U P A 2
H54E H -0.163269 0.479039 0.245509 0.106 Uiso 0.387(6) 1 d R U P A 2
H54F H -0.188539 0.534080 0.288317 0.106 Uiso 0.387(6) 1 d R U P A 2
C55' C -0.1389(6) 0.4796(5) 0.4042(3) 0.065(3) Uani 0.387(6) 1 d D U P A 2
H55D H -0.142111 0.449600 0.438395 0.098 Uiso 0.387(6) 1 d R U P A 2
H55E H -0.087951 0.495499 0.408735 0.098 Uiso 0.387(6) 1 d R U P A 2
H55F H -0.172701 0.515407 0.406225 0.098 Uiso 0.387(6) 1 d R U P A 2
C56' C -0.2381(4) 0.4204(5) 0.3248(6) 0.080(3) Uani 0.387(6) 1 d D U P A 2
H56D H -0.243451 0.388918 0.357241 0.120 Uiso 0.387(6) 1 d R U P A 2
H56E H -0.273432 0.455227 0.325861 0.120 Uiso 0.387(6) 1 d R U P A 2
H56F H -0.248162 0.400187 0.283048 0.120 Uiso 0.387(6) 1 d R U P A 2
C57 C 0.15249(15) 0.35949(13) 0.45288(13) 0.0262(6) Uani 1 1 d . . . . .
C58 C 0.15360(18) 0.41195(14) 0.41208(15) 0.0368(7) Uani 1 1 d . . . . .
H58 H 0.115979 0.416634 0.375521 0.044 Uiso 1 1 calc R U . . .
C59 C 0.2117(2) 0.45792(16) 0.42620(18) 0.0497(9) Uani 1 1 d . . . . .
H59 H 0.213020 0.492799 0.398395 0.060 Uiso 1 1 calc R U . . .
C60 C 0.2666(2) 0.45216(17) 0.48046(17) 0.0476(9) Uani 1 1 d . . . . .
H60 H 0.304406 0.483492 0.489842 0.057 Uiso 1 1 calc R U . . .
C61 C 0.26595(17) 0.39969(16) 0.52131(15) 0.0401(7) Uani 1 1 d . . . . .
H61 H 0.303520 0.395486 0.557972 0.048 Uiso 1 1 calc R U . . .
C62 C 0.20940(16) 0.35350(14) 0.50762(14) 0.0319(6) Uani 1 1 d . . . . .
H62 H 0.209237 0.318162 0.535076 0.038 Uiso 1 1 calc R U . . .
C63 C 0.02977(15) 0.30305(13) 0.50400(12) 0.0248(5) Uani 1 1 d . . . . .
C64 C 0.03188(16) 0.35831(14) 0.54220(14) 0.0324(6) Uani 1 1 d . . . . .
H64 H 0.059706 0.394317 0.533687 0.039 Uiso 1 1 calc R U . . .
C65 C -0.00737(17) 0.36001(16) 0.59301(14) 0.0383(7) Uani 1 1 d . . . . .
H65 H -0.005843 0.397106 0.618411 0.046 Uiso 1 1 calc R U . . .
C66 C -0.04861(17) 0.30668(16) 0.60578(15) 0.0394(7) Uani 1 1 d . . . . .
H66 H -0.074252 0.307644 0.640220 0.047 Uiso 1 1 calc R U . . .
C67 C -0.05196(17) 0.25189(16) 0.56764(15) 0.0383(7) Uani 1 1 d . . . . .
H67 H -0.080603 0.216316 0.575897 0.046 Uiso 1 1 calc R U . . .
C68 C -0.01246(16) 0.24985(14) 0.51680(14) 0.0323(6) Uani 1 1 d . . . . .
H68 H -0.014397 0.212746 0.491375 0.039 Uiso 1 1 calc R U . . .
C69 C 0.13065(15) 0.27637(13) 0.29089(14) 0.0269(6) Uani 1 1 d . . . . .
H69A H 0.157068 0.290732 0.332944 0.032 Uiso 1 1 calc R U . . .
H69B H 0.130071 0.311553 0.260193 0.032 Uiso 1 1 calc R U . . .
C70 C 0.16777(16) 0.21654(12) 0.26920(13) 0.0276(6) Uani 1 1 d . . . . .
H70A H 0.150430 0.208615 0.223463 0.033 Uiso 1 1 calc R U . . .
H70B H 0.222526 0.220746 0.277811 0.033 Uiso 1 1 calc R U . . .
C71 C -0.01442(19) 0.10240(15) 0.34603(15) 0.0297(7) Uani 0.94 1 d . . P B 1
C72 C -0.02349(17) 0.03194(15) 0.36136(16) 0.0335(7) Uani 0.94 1 d . . P B 1
C73 C 0.0170(2) 0.0032(2) 0.41594(19) 0.0544(10) Uani 0.94 1 d . . P B 1
H73 H 0.052187 0.027509 0.444281 0.065 Uiso 0.94 1 calc R U P B 1
C74 C 0.0056(3) -0.0623(2) 0.4292(2) 0.0661(12) Uani 0.94 1 d . . P B 1
H74 H 0.032934 -0.081195 0.466490 0.079 Uiso 0.94 1 calc R U P B 1
C75 C -0.0438(2) -0.09759(19) 0.3890(2) 0.0594(11) Uani 0.94 1 d . . P B 1
H75 H -0.050427 -0.141161 0.398156 0.071 Uiso 0.94 1 calc R U P B 1
C76 C -0.0855(2) -0.07075(19) 0.3338(2) 0.0626(11) Uani 0.94 1 d . . P B 1
H76 H -0.120565 -0.095765 0.306093 0.075 Uiso 0.94 1 calc R U P B 1
C77 C -0.0746(2) -0.00668(18) 0.31998(19) 0.0507(9) Uani 0.94 1 d . . P B 1
H77 H -0.102033 0.011291 0.282248 0.061 Uiso 0.94 1 calc R U P B 1
O3 O -0.0393(3) 0.11945(17) 0.28887(15) 0.0423(7) Uani 0.94 1 d . U P B 1
O4 O 0.02077(18) 0.13582(17) 0.39148(17) 0.0496(8) Uani 0.94 1 d . U P B 1
Cl2 Cl -0.0519(7) 0.1299(5) 0.3521(5) 0.0259(18) Uani 0.06 1 d D U P B 2
O9 O -0.0999(19) 0.1862(10) 0.348(2) 0.085(10) Uani 0.06 1 d D U P B 2
O10 O -0.0904(12) 0.0750(8) 0.3738(12) 0.015(5) Uani 0.06 1 d D U P B 2
O11 O 0.0173(18) 0.142(2) 0.397(2) 0.041(4) Uani 0.06 1 d D U P B 2
O12 O -0.035(3) 0.1160(18) 0.2895(15) 0.034(4) Uani 0.06 1 d D U P B 2
Cl1 Cl 0.07983(17) 0.52175(13) 0.25086(14) 0.0407(7) Uani 0.670(5) 1 d D U P C
3
O5 O 0.0321(4) 0.5366(4) 0.1922(3) 0.104(3) Uani 0.670(5) 1 d D U P C 3
O6 O 0.1548(3) 0.5180(3) 0.2402(3) 0.114(2) Uani 0.670(5) 1 d D U P C 3
O7 O 0.0780(4) 0.5708(3) 0.2952(3) 0.111(2) Uani 0.670(5) 1 d D U P C 3
O8 O 0.0562(3) 0.4625(3) 0.2732(2) 0.093(2) Uani 0.670(5) 1 d D U P C 3
Cl1' Cl 0.0734(5) 0.5210(4) 0.2508(4) 0.074(2) Uani 0.330(5) 1 d D U P C 4
O5' O 0.0637(7) 0.5329(6) 0.1839(4) 0.072(3) Uani 0.330(5) 1 d D U P C 4
O6' O 0.0047(6) 0.5245(6) 0.2725(5) 0.125(4) Uani 0.330(5) 1 d D U P C 4
O7' O 0.1258(6) 0.5652(5) 0.2845(5) 0.098(3) Uani 0.330(5) 1 d D U P C 4
O8' O 0.1025(6) 0.4557(4) 0.2613(5) 0.076(3) Uani 0.330(5) 1 d D U P C 4


_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 O11 2.008(19) . ?
Cu1 O4 2.041(3) . ?
Cu1 P4 2.2538(8) . ?
Cu1 P1 2.2886(8) . ?
Cu2 O3 2.030(3) . ?
Cu2 O12 2.05(2) . ?
Cu2 P3 2.2366(8) . ?
Cu2 P2 2.2509(8) . ?
P1 C7 1.821(3) . ?
P1 C1 1.825(3) . ?
P1 C13 1.826(3) . ?
P2 C23 1.822(3) . ?
P2 C17 1.828(3) . ?
P2 C29 1.829(3) . ?
P3 C35 1.818(3) . ?
P3 C41 1.822(3) . ?
P3 C47 1.832(3) . ?
P4 C63 1.826(3) . ?
P4 C57 1.830(3) . ?
P4 C51 1.835(3) . ?
O1 C18 1.381(3) . ?
O1 C70 1.436(3) . ?
O2 C52 1.381(3) . ?
O2 C69 1.441(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.386(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 C19 1.539(4) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(4) . ?
C19 C21 1.490(5) . ?
C19 C20 1.528(5) . ?
C19 C22 1.551(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.389(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.380(4) . ?
C29 C30 1.381(4) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.388(4) . ?
C35 C40 1.396(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.393(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.382(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.387(4) . ?
C47 C48 1.394(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(4) . ?
C49 C53 1.527(4) . ?
C50 C51 1.398(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(4) . ?
C53 C55' 1.487(6) . ?
C53 C55 1.491(5) . ?
C53 C56' 1.496(6) . ?
C53 C54 1.506(5) . ?
C53 C54' 1.602(6) . ?
C53 C56 1.617(5) . ?
C54 H54A 0.9599 . ?
C54 H54B 0.9599 . ?
C54 H54C 0.9601 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9602 . ?
C55 H55C 0.9598 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9599 . ?
C56 H56C 0.9601 . ?
C54' H54D 0.9601 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9599 . ?
C55' H55D 0.9600 . ?
C55' H55E 0.9600 . ?
C55' H55F 0.9600 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57 C58 1.383(4) . ?
C57 C62 1.396(4) . ?
C58 C59 1.399(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.369(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.383(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.382(4) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.387(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.389(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.379(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.392(4) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.511(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 O4 1.251(4) . ?
C71 O3 1.254(5) . ?
C71 C72 1.501(4) . ?
C72 C73 1.374(5) . ?
C72 C77 1.392(5) . ?
C73 C74 1.401(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.323(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.376(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.372(5) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
Cl2 O12 1.438(9) . ?
Cl2 O9 1.438(9) . ?
Cl2 O11 1.439(9) . ?
Cl2 O10 1.443(9) . ?
Cl1 O7 1.380(5) . ?
Cl1 O5 1.401(5) . ?
Cl1 O8 1.402(4) . ?
Cl1 O6 1.409(5) . ?
Cl1' O6' 1.396(8) . ?
Cl1' O7' 1.403(8) . ?
Cl1' O5' 1.410(8) . ?
Cl1' O8' 1.445(8) . ?

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
O11 Cu1 P4 106.7(15) . . ?
O4 Cu1 P4 111.14(11) . . ?
O11 Cu1 P1 112.5(15) . . ?
O4 Cu1 P1 108.18(11) . . ?
P4 Cu1 P1 140.68(3) . . ?
O3 Cu2 P3 117.18(12) . . ?
O12 Cu2 P3 120.1(14) . . ?
O3 Cu2 P2 102.29(11) . . ?
O12 Cu2 P2 99.5(13) . . ?
P3 Cu2 P2 139.40(3) . . ?
C7 P1 C1 106.77(13) . . ?
C7 P1 C13 103.24(13) . . ?
C1 P1 C13 102.01(13) . . ?
C7 P1 Cu1 126.70(10) . . ?
C1 P1 Cu1 109.80(9) . . ?
C13 P1 Cu1 105.47(9) . . ?
C23 P2 C17 104.29(13) . . ?
C23 P2 C29 104.49(13) . . ?
C17 P2 C29 103.08(12) . . ?
C23 P2 Cu2 119.37(9) . . ?
C17 P2 Cu2 108.59(9) . . ?
C29 P2 Cu2 115.33(9) . . ?
C35 P3 C41 107.06(13) . . ?
C35 P3 C47 102.80(12) . . ?
C41 P3 C47 105.49(13) . . ?
C35 P3 Cu2 116.48(9) . . ?
C41 P3 Cu2 116.44(9) . . ?
C47 P3 Cu2 107.16(9) . . ?
C63 P4 C57 103.66(12) . . ?
C63 P4 C51 102.76(12) . . ?
C57 P4 C51 104.49(12) . . ?
C63 P4 Cu1 111.99(9) . . ?
C57 P4 Cu1 119.56(9) . . ?
C51 P4 Cu1 112.66(9) . . ?
C18 O1 C70 124.7(2) . . ?
C52 O2 C69 118.23(19) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 P1 117.9(2) . . ?
C6 C1 P1 122.7(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 P1 117.8(2) . . ?
C12 C7 P1 122.9(2) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 119.8(2) . . ?
C18 C13 P1 113.83(19) . . ?
C14 C13 P1 126.1(2) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 C19 119.6(3) . . ?
C14 C15 C19 122.2(3) . . ?
C15 C16 C17 122.8(3) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 P2 123.0(2) . . ?
C18 C17 P2 119.3(2) . . ?
O1 C18 C13 114.1(2) . . ?
O1 C18 C17 123.5(2) . . ?
C13 C18 C17 121.4(2) . . ?
C21 C19 C20 112.3(4) . . ?
C21 C19 C15 109.0(3) . . ?
C20 C19 C15 112.0(3) . . ?
C21 C19 C22 108.2(3) . . ?
C20 C19 C22 106.1(3) . . ?
C15 C19 C22 109.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P2 118.4(2) . . ?
C24 C23 P2 122.7(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P2 118.1(2) . . ?
C30 C29 P2 122.9(2) . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 P3 116.7(2) . . ?
C40 C35 P3 123.8(2) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 P3 121.5(2) . . ?
C42 C41 P3 118.6(2) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.9(3) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C47 C48 118.9(2) . . ?
C52 C47 P3 116.39(19) . . ?
C48 C47 P3 124.4(2) . . ?
C47 C48 C49 121.6(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 117.3(2) . . ?
C50 C49 C53 120.6(2) . . ?
C48 C49 C53 122.1(3) . . ?
C49 C50 C51 123.0(3) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 H50 118.5 . . ?
C52 C51 C50 117.2(2) . . ?
C52 C51 P4 120.6(2) . . ?
C50 C51 P4 121.8(2) . . ?
O2 C52 C47 117.0(2) . . ?
O2 C52 C51 121.1(2) . . ?
C47 C52 C51 121.7(2) . . ?
C55' C53 C56' 115.2(5) . . ?
C55 C53 C54 114.2(4) . . ?
C55' C53 C49 115.1(4) . . ?
C55 C53 C49 110.5(3) . . ?
C56' C53 C49 109.7(5) . . ?
C54 C53 C49 114.7(3) . . ?
C55' C53 C54' 106.2(4) . . ?
C56' C53 C54' 105.9(5) . . ?
C49 C53 C54' 103.6(4) . . ?
C55 C53 C56 105.5(4) . . ?
C54 C53 C56 103.9(3) . . ?
C49 C53 C56 107.1(3) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.2 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 107.2 . . ?
C53 C55 H55B 110.3 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 110.8 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.0 . . ?
C53 C56 H56B 109.0 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 110.3 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54' H54D 109.9 . . ?
C53 C54' H54E 108.0 . . ?
H54D C54' H54E 109.5 . . ?
C53 C54' H54F 110.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C53 C55' H55D 109.8 . . ?
C53 C55' H55E 108.2 . . ?
H55D C55' H55E 109.5 . . ?
C53 C55' H55F 110.4 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C53 C56' H56D 107.2 . . ?
C53 C56' H56E 109.6 . . ?
H56D C56' H56E 109.5 . . ?
C53 C56' H56F 111.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C58 C57 C62 119.3(3) . . ?
C58 C57 P4 121.9(2) . . ?
C62 C57 P4 118.8(2) . . ?
C57 C58 C59 119.5(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.9(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
C68 C63 C64 119.3(3) . . ?
C68 C63 P4 117.3(2) . . ?
C64 C63 P4 123.3(2) . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.2(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 120.1(3) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
O2 C69 C70 104.3(2) . . ?
O2 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
O2 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
O1 C70 C69 103.3(2) . . ?
O1 C70 H70A 111.1 . . ?
C69 C70 H70A 111.1 . . ?
O1 C70 H70B 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.1 . . ?
O4 C71 O3 128.3(3) . . ?
O4 C71 C72 115.2(3) . . ?
O3 C71 C72 116.3(3) . . ?
C73 C72 C77 117.6(3) . . ?
C73 C72 C71 122.3(3) . . ?
C77 C72 C71 120.2(3) . . ?
C72 C73 C74 120.5(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 120.4(4) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 121.0(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 119.2(4) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C72 121.3(4) . . ?
C76 C77 H77 119.4 . . ?
C72 C77 H77 119.4 . . ?
C71 O3 Cu2 140.5(3) . . ?
C71 O4 Cu1 144.5(3) . . ?
O12 Cl2 O9 109.7(9) . . ?
O12 Cl2 O11 109.6(9) . . ?
O9 Cl2 O11 109.6(9) . . ?
O12 Cl2 O10 109.4(9) . . ?
O9 Cl2 O10 109.3(8) . . ?
O11 Cl2 O10 109.2(9) . . ?
Cl2 O11 Cu1 148(2) . . ?
Cl2 O12 Cu2 135(2) . . ?
O7 Cl1 O5 110.4(4) . . ?
O7 Cl1 O8 111.2(4) . . ?
O5 Cl1 O8 108.3(4) . . ?
O7 Cl1 O6 107.1(4) . . ?
O5 Cl1 O6 108.4(4) . . ?
O8 Cl1 O6 111.4(4) . . ?
O6' Cl1' O7' 110.5(6) . . ?
O6' Cl1' O5' 111.7(6) . . ?
O7' Cl1' O5' 109.9(6) . . ?
O6' Cl1' O8' 108.3(6) . . ?
O7' Cl1' O8' 109.6(6) . . ?
O5' Cl1' O8' 106.8(5) . . ?

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
C7 P1 C1 C2 -102.2(2) . . . . ?
C13 P1 C1 C2 149.8(2) . . . . ?
Cu1 P1 C1 C2 38.3(2) . . . . ?
C7 P1 C1 C6 83.7(3) . . . . ?
C13 P1 C1 C6 -24.3(3) . . . . ?
Cu1 P1 C1 C6 -135.8(2) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
P1 C1 C2 C3 -173.8(2) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
P1 C1 C6 C5 173.5(2) . . . . ?
C1 P1 C7 C8 158.8(2) . . . . ?
C13 P1 C7 C8 -94.1(2) . . . . ?
Cu1 P1 C7 C8 27.1(3) . . . . ?
C1 P1 C7 C12 -22.7(3) . . . . ?
C13 P1 C7 C12 84.4(3) . . . . ?
Cu1 P1 C7 C12 -154.4(2) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
P1 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C8 C7 C12 C11 -1.2(4) . . . . ?
P1 C7 C12 C11 -179.7(2) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C7 P1 C13 C18 177.3(2) . . . . ?
C1 P1 C13 C18 -72.0(2) . . . . ?
Cu1 P1 C13 C18 42.7(2) . . . . ?
C7 P1 C13 C14 2.8(3) . . . . ?
C1 P1 C13 C14 113.5(3) . . . . ?
Cu1 P1 C13 C14 -131.8(2) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
P1 C13 C14 C15 174.0(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C13 C14 C15 C19 -178.7(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C19 C15 C16 C17 177.8(3) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C15 C16 C17 P2 -170.2(2) . . . . ?
C23 P2 C17 C16 -98.9(2) . . . . ?
C29 P2 C17 C16 10.0(3) . . . . ?
Cu2 P2 C17 C16 132.8(2) . . . . ?
C23 P2 C17 C18 89.0(2) . . . . ?
C29 P2 C17 C18 -162.0(2) . . . . ?
Cu2 P2 C17 C18 -39.2(2) . . . . ?
C70 O1 C18 C13 123.5(3) . . . . ?
C70 O1 C18 C17 -67.5(4) . . . . ?
C14 C13 C18 O1 171.4(2) . . . . ?
P1 C13 C18 O1 -3.5(3) . . . . ?
C14 C13 C18 C17 2.1(4) . . . . ?
P1 C13 C18 C17 -172.8(2) . . . . ?
C16 C17 C18 O1 -171.2(2) . . . . ?
P2 C17 C18 O1 1.3(4) . . . . ?
C16 C17 C18 C13 -3.0(4) . . . . ?
P2 C17 C18 C13 169.6(2) . . . . ?
C16 C15 C19 C21 61.0(4) . . . . ?
C14 C15 C19 C21 -121.1(4) . . . . ?
C16 C15 C19 C20 -174.1(3) . . . . ?
C14 C15 C19 C20 3.9(5) . . . . ?
C16 C15 C19 C22 -56.9(4) . . . . ?
C14 C15 C19 C22 121.0(3) . . . . ?
C17 P2 C23 C28 -158.8(2) . . . . ?
C29 P2 C23 C28 93.3(2) . . . . ?
Cu2 P2 C23 C28 -37.4(3) . . . . ?
C17 P2 C23 C24 17.8(3) . . . . ?
C29 P2 C23 C24 -90.1(3) . . . . ?
Cu2 P2 C23 C24 139.2(2) . . . . ?
C28 C23 C24 C25 -1.4(4) . . . . ?
P2 C23 C24 C25 -177.9(2) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
P2 C23 C28 C27 177.5(2) . . . . ?
C23 P2 C29 C34 -157.7(3) . . . . ?
C17 P2 C29 C34 93.5(3) . . . . ?
Cu2 P2 C29 C34 -24.7(3) . . . . ?
C23 P2 C29 C30 24.4(3) . . . . ?
C17 P2 C29 C30 -84.3(3) . . . . ?
Cu2 P2 C29 C30 157.5(2) . . . . ?
C34 C29 C30 C31 -0.7(5) . . . . ?
P2 C29 C30 C31 177.1(2) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C34 0.8(7) . . . . ?
C32 C33 C34 C29 -1.3(7) . . . . ?
C30 C29 C34 C33 1.3(6) . . . . ?
P2 C29 C34 C33 -176.7(4) . . . . ?
C41 P3 C35 C36 157.3(2) . . . . ?
C47 P3 C35 C36 -91.8(2) . . . . ?
Cu2 P3 C35 C36 25.0(2) . . . . ?
C41 P3 C35 C40 -26.6(3) . . . . ?
C47 P3 C35 C40 84.2(2) . . . . ?
Cu2 P3 C35 C40 -158.9(2) . . . . ?
C40 C35 C36 C37 -2.0(4) . . . . ?
P3 C35 C36 C37 174.3(2) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C37 C38 C39 C40 -1.7(4) . . . . ?
C38 C39 C40 C35 -0.1(4) . . . . ?
C36 C35 C40 C39 1.9(4) . . . . ?
P3 C35 C40 C39 -174.1(2) . . . . ?
C35 P3 C41 C46 125.6(2) . . . . ?
C47 P3 C41 C46 16.6(3) . . . . ?
Cu2 P3 C41 C46 -102.1(2) . . . . ?
C35 P3 C41 C42 -61.7(2) . . . . ?
C47 P3 C41 C42 -170.7(2) . . . . ?
Cu2 P3 C41 C42 70.7(2) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
P3 C41 C42 C43 -172.2(2) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C42 C43 C44 C45 -1.7(5) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
C44 C45 C46 C41 0.2(5) . . . . ?
C42 C41 C46 C45 -1.2(5) . . . . ?
P3 C41 C46 C45 171.5(3) . . . . ?
C35 P3 C47 C52 145.8(2) . . . . ?
C41 P3 C47 C52 -102.1(2) . . . . ?
Cu2 P3 C47 C52 22.5(2) . . . . ?
C35 P3 C47 C48 -27.6(3) . . . . ?
C41 P3 C47 C48 84.4(3) . . . . ?
Cu2 P3 C47 C48 -150.9(2) . . . . ?
C52 C47 C48 C49 -1.7(4) . . . . ?
P3 C47 C48 C49 171.5(2) . . . . ?
C47 C48 C49 C50 -2.8(4) . . . . ?
C47 C48 C49 C53 178.1(3) . . . . ?
C48 C49 C50 C51 2.5(4) . . . . ?
C53 C49 C50 C51 -178.4(3) . . . . ?
C49 C50 C51 C52 2.3(4) . . . . ?
C49 C50 C51 P4 -170.7(2) . . . . ?
C63 P4 C51 C52 -143.7(2) . . . . ?
C57 P4 C51 C52 108.3(2) . . . . ?
Cu1 P4 C51 C52 -23.0(2) . . . . ?
C63 P4 C51 C50 29.1(2) . . . . ?
C57 P4 C51 C50 -78.9(2) . . . . ?
Cu1 P4 C51 C50 149.8(2) . . . . ?
C69 O2 C52 C47 114.5(3) . . . . ?
C69 O2 C52 C51 -71.8(3) . . . . ?
C48 C47 C52 O2 -179.5(2) . . . . ?
P3 C47 C52 O2 6.7(3) . . . . ?
C48 C47 C52 C51 6.8(4) . . . . ?
P3 C47 C52 C51 -167.0(2) . . . . ?
C50 C51 C52 O2 179.5(2) . . . . ?
P4 C51 C52 O2 -7.3(3) . . . . ?
C50 C51 C52 C47 -7.0(4) . . . . ?
P4 C51 C52 C47 166.1(2) . . . . ?
C50 C49 C53 C55' 6.6(6) . . . . ?
C48 C49 C53 C55' -174.3(5) . . . . ?
C50 C49 C53 C55 58.1(5) . . . . ?
C48 C49 C53 C55 -122.8(4) . . . . ?
C50 C49 C53 C56' -125.2(5) . . . . ?
C48 C49 C53 C56' 53.9(6) . . . . ?
C50 C49 C53 C54 -171.0(4) . . . . ?
C48 C49 C53 C54 8.1(5) . . . . ?
C50 C49 C53 C54' 122.1(5) . . . . ?
C48 C49 C53 C54' -58.8(5) . . . . ?
C50 C49 C53 C56 -56.3(4) . . . . ?
C48 C49 C53 C56 122.8(4) . . . . ?
C63 P4 C57 C58 -116.6(2) . . . . ?
C51 P4 C57 C58 -9.2(3) . . . . ?
Cu1 P4 C57 C58 117.9(2) . . . . ?
C63 P4 C57 C62 64.8(2) . . . . ?
C51 P4 C57 C62 172.2(2) . . . . ?
Cu1 P4 C57 C62 -60.7(2) . . . . ?
C62 C57 C58 C59 0.2(4) . . . . ?
P4 C57 C58 C59 -178.4(2) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C58 C59 C60 C61 1.4(5) . . . . ?
C59 C60 C61 C62 -0.6(5) . . . . ?
C60 C61 C62 C57 -0.3(4) . . . . ?
C58 C57 C62 C61 0.5(4) . . . . ?
P4 C57 C62 C61 179.2(2) . . . . ?
C57 P4 C63 C68 -160.2(2) . . . . ?
C51 P4 C63 C68 91.2(2) . . . . ?
Cu1 P4 C63 C68 -30.0(2) . . . . ?
C57 P4 C63 C64 20.2(3) . . . . ?
C51 P4 C63 C64 -88.4(2) . . . . ?
Cu1 P4 C63 C64 150.5(2) . . . . ?
C68 C63 C64 C65 0.6(4) . . . . ?
P4 C63 C64 C65 -179.9(2) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C64 C65 C66 C67 -1.0(5) . . . . ?
C65 C66 C67 C68 1.2(5) . . . . ?
C64 C63 C68 C67 -0.3(4) . . . . ?
P4 C63 C68 C67 -179.9(2) . . . . ?
C66 C67 C68 C63 -0.6(4) . . . . ?
C52 O2 C69 C70 -174.5(2) . . . . ?
C18 O1 C70 C69 176.7(2) . . . . ?
O2 C69 C70 O1 -43.7(3) . . . . ?
O4 C71 C72 C73 -13.2(5) . . . . ?
O3 C71 C72 C73 163.2(4) . . . . ?
O4 C71 C72 C77 166.3(4) . . . . ?
O3 C71 C72 C77 -17.3(5) . . . . ?
C77 C72 C73 C74 -1.0(6) . . . . ?
C71 C72 C73 C74 178.6(4) . . . . ?
C72 C73 C74 C75 0.6(7) . . . . ?
C73 C74 C75 C76 -0.6(7) . . . . ?
C74 C75 C76 C77 0.9(7) . . . . ?
C75 C76 C77 C72 -1.3(6) . . . . ?
C73 C72 C77 C76 1.3(6) . . . . ?
C71 C72 C77 C76 -178.2(4) . . . . ?
O4 C71 O3 Cu2 44.3(7) . . . . ?
C72 C71 O3 Cu2 -131.5(3) . . . . ?
O3 C71 O4 Cu1 -55.8(8) . . . . ?
C72 C71 O4 Cu1 120.1(4) . . . . ?
O12 Cl2 O11 Cu1 56(7) . . . . ?
O9 Cl2 O11 Cu1 -65(7) . . . . ?
O10 Cl2 O11 Cu1 176(6) . . . . ?
O9 Cl2 O12 Cu2 42(5) . . . . ?
O11 Cl2 O12 Cu2 -79(5) . . . . ?
O10 Cl2 O12 Cu2 162(4) . . . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_shelxl_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1849198'
_audit_update_record             
;
2018-08-18 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H77 Cl7 Cu2 O8 P4'
_chemical_formula_sum            'C87 H77 Cl7 Cu2 O8 P4'
_chemical_formula_weight         1749.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   17.720(4)
_cell_length_b                   20.286(4)
_cell_length_c                   23.057(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.04(3)
_cell_angle_gamma                90
_cell_volume                     8288(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    19783
_cell_measurement_theta_min      1.3371
_cell_measurement_theta_max      27.8864

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_reflns_number            68212
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14638
_reflns_number_gt                11918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
# SQUEEZE RESULTS (Version = 200618) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1 -0.184  0.198  0.592       205        66 'CHCl3' 
   2  0.184  0.802  0.408       205        66 'CHCl3 ' 
   3  0.085  0.044  0.833        11         0 ' ' 
   4  0.316  0.302  0.092       205        66 'CHCl3 ' 
   5  0.415  0.543  0.667        11         0 ' ' 
   6  0.684  0.698  0.908       205        66 'CHCl3 ' 
   7  0.585  0.456  0.333        11         0 ' ' 
   8  0.915  0.956  0.167        11         0 ' ' 
# Missing Reflections Below sin(th)/lambda = 0.25 
loop_ 
  _platon_missing_refln_index_h 
  _platon_missing_refln_index_k 
  _platon_missing_refln_index_l 
  _platon_missing_refln_theta 
    0    2    0     2.008 
_platon_squeeze_void_probe_radius                  1.20 
_platon_squeeze_details 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+8.2607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14638
_refine_ls_number_parameters     943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.10764(2) 0.69303(2) 0.94372(2) 0.01543(9) Uani 1 1 d . . . . .
Cu2 Cu 0.35435(2) 0.69658(2) 0.93131(2) 0.01592(9) Uani 1 1 d . . . . .
P1 P 0.07959(4) 0.73137(4) 0.85543(3) 0.01500(16) Uani 1 1 d . . . . .
P2 P 0.38838(4) 0.73166(4) 0.84272(3) 0.01628(16) Uani 1 1 d . . . . .
P3 P 0.38057(4) 0.71575(4) 1.02458(3) 0.01603(16) Uani 1 1 d . . . . .
P4 P 0.07259(4) 0.71074(4) 1.03564(3) 0.01623(16) Uani 1 1 d . . . . .
O1 O 0.24701(10) 0.75858(9) 0.88957(8) 0.0185(4) Uani 1 1 d . . . . .
O2 O 0.21262(10) 0.75132(9) 0.99420(8) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.16890(12) 0.61140(10) 0.93292(9) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.29527(12) 0.61261(10) 0.92763(9) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.01178(16) 0.67718(14) 0.81907(11) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.02582(17) 0.61003(15) 0.81896(13) 0.0258(7) Uani 1 1 d . . . . .
H2 H 0.070903 0.593447 0.835840 0.031 Uiso 1 1 calc R U . . .
C3 C -0.02581(18) 0.56689(16) 0.79425(14) 0.0299(8) Uani 1 1 d . . . . .
H3 H -0.014941 0.521042 0.793294 0.036 Uiso 1 1 calc R U . . .
C4 C -0.09315(18) 0.58983(17) 0.77091(13) 0.0293(7) Uani 1 1 d . . . . .
H4 H -0.128374 0.559985 0.754302 0.035 Uiso 1 1 calc R U . . .
C5 C -0.10821(19) 0.65653(18) 0.77216(15) 0.0357(8) Uani 1 1 d . . . . .
H5 H -0.154434 0.672704 0.756868 0.043 Uiso 1 1 calc R U . . .
C6 C -0.05599(17) 0.70022(16) 0.79571(14) 0.0286(7) Uani 1 1 d . . . . .
H6 H -0.066536 0.746130 0.795906 0.034 Uiso 1 1 calc R U . . .
C7 C 0.04093(15) 0.81304(14) 0.84244(12) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.04321(18) 0.84277(16) 0.78836(14) 0.0316(8) Uani 1 1 d . . . . .
H8 H 0.068698 0.821520 0.757319 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0086(2) 0.90333(19) 0.77903(16) 0.0465(10) Uani 1 1 d . . . . .
H9 H 0.010617 0.923324 0.741799 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0285(2) 0.93421(18) 0.82359(17) 0.0457(10) Uani 1 1 d . . . . .
H10 H -0.052590 0.975393 0.817202 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0306(2) 0.90556(18) 0.87725(16) 0.0421(9) Uani 1 1 d . . . . .
H11 H -0.055929 0.927209 0.908137 0.051 Uiso 1 1 calc R U . . .
C12 C 0.00387(18) 0.84537(16) 0.88698(14) 0.0303(8) Uani 1 1 d . . . . .
H12 H 0.002065 0.826069 0.924491 0.036 Uiso 1 1 calc R U . . .
C13 C 0.16307(15) 0.72861(13) 0.80933(11) 0.0155(6) Uani 1 1 d . . . . .
C14 C 0.15853(15) 0.70571(13) 0.75208(12) 0.0156(6) Uani 1 1 d . . . . .
H14 H 0.110178 0.697558 0.735756 0.019 Uiso 1 1 calc R U . . .
C15 C 0.22234(16) 0.69446(14) 0.71824(11) 0.0160(6) Uani 1 1 d . . . . .
C16 C 0.29279(16) 0.70519(13) 0.74401(12) 0.0176(6) Uani 1 1 d . . . . .
H16 H 0.337207 0.696458 0.722282 0.021 Uiso 1 1 calc R U . . .
C17 C 0.29961(15) 0.72847(14) 0.80104(11) 0.0157(6) Uani 1 1 d . . . . .
C18 C 0.23471(16) 0.74142(13) 0.83223(11) 0.0159(6) Uani 1 1 d . . . . .
C19 C 0.21179(16) 0.66740(15) 0.65671(12) 0.0196(6) Uani 1 1 d . . . . .
C20 C 0.28607(18) 0.66618(18) 0.62397(13) 0.0300(8) Uani 1 1 d . . . . .
H20A H 0.308026 0.710517 0.623634 0.045 Uiso 1 1 calc R U . . .
H20B H 0.277177 0.651590 0.584026 0.045 Uiso 1 1 calc R U . . .
H20C H 0.320963 0.635643 0.643110 0.045 Uiso 1 1 calc R U . . .
C21 C 0.18083(18) 0.59706(15) 0.66093(13) 0.0277(7) Uani 1 1 d . . . . .
H21A H 0.174672 0.578802 0.621859 0.042 Uiso 1 1 calc R U . . .
H21B H 0.131845 0.597760 0.680622 0.042 Uiso 1 1 calc R U . . .
H21C H 0.216164 0.569621 0.682998 0.042 Uiso 1 1 calc R U . . .
C22 C 0.15488(17) 0.70952(15) 0.62200(13) 0.0255(7) Uani 1 1 d . . . . .
H22A H 0.173123 0.755057 0.619764 0.038 Uiso 1 1 calc R U . . .
H22B H 0.105737 0.708706 0.641464 0.038 Uiso 1 1 calc R U . . .
H22C H 0.149664 0.691533 0.582756 0.038 Uiso 1 1 calc R U . . .
C23 C 0.42142(17) 0.81634(15) 0.83515(12) 0.0215(7) Uani 1 1 d . . . . .
C24 C 0.49504(18) 0.83187(18) 0.85305(13) 0.0308(8) Uani 1 1 d . . . . .
H24 H 0.526862 0.798393 0.868299 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5215(2) 0.8963(2) 0.84849(15) 0.0443(10) Uani 1 1 d . . . . .
H25 H 0.571360 0.906733 0.860531 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4749(2) 0.94545(19) 0.82631(15) 0.0453(10) Uani 1 1 d . . . . .
H26 H 0.493157 0.989329 0.823057 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4023(2) 0.93062(17) 0.80901(14) 0.0386(9) Uani 1 1 d . . . . .
H27 H 0.370548 0.964415 0.794172 0.046 Uiso 1 1 calc R U . . .
C28 C 0.37531(19) 0.86640(16) 0.81323(13) 0.0278(7) Uani 1 1 d . . . . .
H28 H 0.325310 0.856508 0.801153 0.033 Uiso 1 1 calc R U . . .
C29 C 0.45442(16) 0.68422(15) 0.79986(13) 0.0225(7) Uani 1 1 d . . . . .
C30 C 0.46232(19) 0.61819(17) 0.81318(16) 0.0374(9) Uani 1 1 d . . . . .
H30 H 0.432599 0.599110 0.843070 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5135(2) 0.57988(19) 0.7830(2) 0.0536(11) Uani 1 1 d . . . . .
H31 H 0.519054 0.534509 0.792300 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5565(2) 0.6074(2) 0.73945(18) 0.0499(11) Uani 1 1 d . . . . .
H32 H 0.591569 0.581011 0.718692 0.060 Uiso 1 1 calc R U . . .
C33 C 0.54851(19) 0.6727(2) 0.72619(15) 0.0396(9) Uani 1 1 d . . . . .
H33 H 0.578096 0.691507 0.696087 0.048 Uiso 1 1 calc R U . . .
C34 C 0.49795(17) 0.71152(18) 0.75609(13) 0.0288(7) Uani 1 1 d . . . . .
H34 H 0.492935 0.756919 0.746724 0.035 Uiso 1 1 calc R U . . .
C35 C 0.42659(15) 0.79253(14) 1.04468(12) 0.0179(6) Uani 1 1 d . . . . .
C36 C 0.41440(18) 0.82455(16) 1.09682(14) 0.0294(7) Uani 1 1 d . . . . .
H36 H 0.380291 0.806404 1.124288 0.035 Uiso 1 1 calc R U . . .
C37 C 0.45186(18) 0.88321(17) 1.10924(15) 0.0330(8) Uani 1 1 d . . . . .
H37 H 0.443573 0.904747 1.145265 0.040 Uiso 1 1 calc R U . . .
C38 C 0.50081(17) 0.91003(16) 1.06948(14) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.526033 0.950251 1.077825 0.033 Uiso 1 1 calc R U . . .
C39 C 0.51310(18) 0.87846(16) 1.01767(14) 0.0294(7) Uani 1 1 d . . . . .
H39 H 0.547324 0.896686 0.990319 0.035 Uiso 1 1 calc R U . . .
C40 C 0.47595(17) 0.82035(15) 1.00514(12) 0.0237(7) Uani 1 1 d . . . . .
H40 H 0.484364 0.799213 0.968954 0.028 Uiso 1 1 calc R U . . .
C41 C 0.44102(16) 0.65154(15) 1.05485(12) 0.0220(7) Uani 1 1 d . . . . .
C42 C 0.4243(2) 0.58662(17) 1.04169(17) 0.0412(9) Uani 1 1 d . . . . .
H42 H 0.382407 0.576704 1.017511 0.049 Uiso 1 1 calc R U . . .
C43 C 0.4686(2) 0.5358(2) 1.06367(19) 0.0565(12) Uani 1 1 d . . . . .
H43 H 0.455482 0.491311 1.055713 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5318(2) 0.5497(2) 1.09720(18) 0.0496(11) Uani 1 1 d . . . . .
H44 H 0.563041 0.515003 1.111041 0.060 Uiso 1 1 calc R U . . .
C45 C 0.5487(2) 0.6142(2) 1.11009(17) 0.0463(10) Uani 1 1 d . . . . .
H45 H 0.591532 0.624092 1.133347 0.056 Uiso 1 1 calc R U . . .
C46 C 0.50369(17) 0.66503(18) 1.08939(14) 0.0324(8) Uani 1 1 d . . . . .
H46 H 0.515701 0.709389 1.098856 0.039 Uiso 1 1 calc R U . . .
C47 C 0.29720(16) 0.70994(14) 1.07043(12) 0.0171(6) Uani 1 1 d . . . . .
C48 C 0.30142(16) 0.67987(15) 1.12486(12) 0.0226(7) Uani 1 1 d . . . . .
H48 H 0.349816 0.671173 1.140878 0.027 Uiso 1 1 calc R U . . .
C49 C 0.23821(17) 0.66220(16) 1.15645(12) 0.0253(7) Uani 1 1 d . . . . .
C50 C 0.16788(17) 0.67449(16) 1.13118(12) 0.0243(7) Uani 1 1 d . . . . .
H50 H 0.123629 0.660835 1.151073 0.029 Uiso 1 1 calc R U . . .
C51 C 0.16043(15) 0.70609(14) 1.07777(12) 0.0175(6) Uani 1 1 d . . . . .
C52 C 0.22558(16) 0.72523(14) 1.04875(11) 0.0168(6) Uani 1 1 d . . . . .
C53 C 0.24754(19) 0.6260(2) 1.21444(15) 0.0405(10) Uani 1 1 d . . . . .
C54 C 0.2874(3) 0.5600(2) 1.2030(2) 0.0672(14) Uani 1 1 d . . . . .
H54A H 0.292968 0.535952 1.239635 0.101 Uiso 1 1 calc R U . . .
H54B H 0.337279 0.568296 1.186293 0.101 Uiso 1 1 calc R U . . .
H54C H 0.257211 0.533744 1.175910 0.101 Uiso 1 1 calc R U . . .
C55 C 0.2970(3) 0.6657(3) 1.25530(18) 0.0769(17) Uani 1 1 d . . . . .
H55A H 0.275302 0.709742 1.260520 0.115 Uiso 1 1 calc R U . . .
H55B H 0.347794 0.669676 1.238855 0.115 Uiso 1 1 calc R U . . .
H55C H 0.299890 0.643355 1.292920 0.115 Uiso 1 1 calc R U . . .
C56 C 0.1734(2) 0.6100(3) 1.24244(18) 0.0671(15) Uani 1 1 d . . . . .
H56A H 0.182341 0.586433 1.278903 0.101 Uiso 1 1 calc R U . . .
H56B H 0.143505 0.582185 1.216331 0.101 Uiso 1 1 calc R U . . .
H56C H 0.145856 0.650909 1.250366 0.101 Uiso 1 1 calc R U . . .
C57 C 0.03565(15) 0.79314(14) 1.04795(11) 0.0175(6) Uani 1 1 d . . . . .
C58 C -0.03834(16) 0.80727(15) 1.03027(12) 0.0233(7) Uani 1 1 d . . . . .
H58 H -0.069751 0.772792 1.016298 0.028 Uiso 1 1 calc R U . . .
C59 C -0.06593(17) 0.87076(16) 1.03299(13) 0.0273(7) Uani 1 1 d . . . . .
H59 H -0.116194 0.879845 1.021075 0.033 Uiso 1 1 calc R U . . .
C60 C -0.02039(18) 0.92118(17) 1.05306(14) 0.0299(7) Uani 1 1 d . . . . .
H60 H -0.039143 0.965033 1.054246 0.036 Uiso 1 1 calc R U . . .
C61 C 0.05265(18) 0.90793(16) 1.07148(14) 0.0288(7) Uani 1 1 d . . . . .
H61 H 0.083501 0.942618 1.085786 0.035 Uiso 1 1 calc R U . . .
C62 C 0.08065(16) 0.84424(15) 1.06905(12) 0.0224(7) Uani 1 1 d . . . . .
H62 H 0.130619 0.835335 1.081776 0.027 Uiso 1 1 calc R U . . .
C63 C 0.01099(15) 0.65646(14) 1.07593(12) 0.0185(6) Uani 1 1 d . . . . .
C64 C -0.02473(16) 0.67707(16) 1.12621(12) 0.0230(7) Uani 1 1 d . . . . .
H64 H -0.022540 0.722035 1.137618 0.028 Uiso 1 1 calc R U . . .
C65 C -0.06357(16) 0.63185(17) 1.15970(13) 0.0275(7) Uani 1 1 d . . . . .
H65 H -0.087434 0.645760 1.194498 0.033 Uiso 1 1 calc R U . . .
C66 C -0.06791(17) 0.56656(17) 1.14290(14) 0.0285(7) Uani 1 1 d . . . . .
H66 H -0.094428 0.535742 1.166272 0.034 Uiso 1 1 calc R U . . .
C67 C -0.03381(17) 0.54606(16) 1.09224(14) 0.0294(7) Uani 1 1 d . . . . .
H67 H -0.037357 0.501316 1.080374 0.035 Uiso 1 1 calc R U . . .
C68 C 0.00561(16) 0.59107(15) 1.05880(13) 0.0220(7) Uani 1 1 d . . . . .
H68 H 0.029125 0.577089 1.023889 0.026 Uiso 1 1 calc R U . . .
C69 C 0.24226(16) 0.81443(13) 0.97739(11) 0.0157(6) Uani 1 1 d . . . . .
H69A H 0.297608 0.816117 0.983056 0.019 Uiso 1 1 calc R U . . .
H69B H 0.218585 0.850313 1.000089 0.019 Uiso 1 1 calc R U . . .
C70 C 0.22220(16) 0.82008(13) 0.91380(12) 0.0168(6) Uani 1 1 d . . . . .
H70A H 0.167144 0.825908 0.908554 0.020 Uiso 1 1 calc R U . . .
H70B H 0.248782 0.857669 0.895573 0.020 Uiso 1 1 calc R U . . .
C71 C 0.23267(16) 0.58476(14) 0.92874(12) 0.0207(6) Uani 1 1 d . . . . .
C72 C 0.23221(15) 0.51070(15) 0.92384(13) 0.0220(7) Uani 1 1 d . . . . .
C73 C 0.20563(16) 0.47218(16) 0.97028(15) 0.0275(7) Uani 1 1 d . . . . .
C74 C 0.18146(19) 0.50020(19) 1.02356(15) 0.0357(8) Uani 1 1 d . . . . .
H74 H 0.184884 0.546470 1.029346 0.043 Uiso 1 1 calc R U . . .
C75 C 0.1533(2) 0.4610(2) 1.06648(17) 0.0480(10) Uani 1 1 d . . . . .
H75 H 0.137468 0.480366 1.101944 0.058 Uiso 1 1 calc R U . . .
C76 C 0.1475(2) 0.3922(2) 1.0590(2) 0.0543(12) Uani 1 1 d . . . . .
H76 H 0.126106 0.365932 1.088894 0.065 Uiso 1 1 calc R U . . .
C77 C 0.1721(2) 0.36354(19) 1.0097(2) 0.0481(11) Uani 1 1 d . . . . .
H77 H 0.169165 0.316979 1.005891 0.058 Uiso 1 1 calc R U . . .
C78 C 0.20241(17) 0.40183(16) 0.96320(17) 0.0337(8) Uani 1 1 d . . . . .
C79 C 0.22553(18) 0.37387(16) 0.91143(18) 0.0386(9) Uani 1 1 d . . . . .
H79 H 0.223795 0.327290 0.907386 0.046 Uiso 1 1 calc R U . . .
C80 C 0.25100(17) 0.41129(16) 0.86553(16) 0.0320(8) Uani 1 1 d . . . . .
C81 C 0.2714(2) 0.38311(19) 0.81097(18) 0.0435(10) Uani 1 1 d . . . . .
H81 H 0.267950 0.336763 0.805676 0.052 Uiso 1 1 calc R U . . .
C82 C 0.2952(2) 0.4211(2) 0.76717(18) 0.0479(11) Uani 1 1 d . . . . .
H82 H 0.308180 0.401109 0.731270 0.057 Uiso 1 1 calc R U . . .
C83 C 0.30160(19) 0.4898(2) 0.77306(16) 0.0405(9) Uani 1 1 d . . . . .
H83 H 0.320310 0.515514 0.741782 0.049 Uiso 1 1 calc R U . . .
C84 C 0.28093(17) 0.51958(18) 0.82362(14) 0.0307(8) Uani 1 1 d . . . . .
H84 H 0.283591 0.566213 0.826782 0.037 Uiso 1 1 calc R U . . .
C85 C 0.25542(16) 0.48168(15) 0.87175(14) 0.0242(7) Uani 1 1 d . . . . .
C86 C 0.2708(2) 0.99625(18) 1.00030(18) 0.0442(10) Uani 1 1 d . . . . .
H86 H 0.259160 0.970452 1.036148 0.053 Uiso 1 1 calc R U . . .
Cl2 Cl 0.35155(5) 0.96327(5) 0.96802(6) 0.0592(3) Uani 1 1 d . . . . .
Cl3 Cl 0.19403(6) 0.98898(5) 0.95159(6) 0.0593(3) Uani 1 1 d . . . . .
Cl4 Cl 0.28458(7) 1.07947(5) 1.01955(5) 0.0576(3) Uani 1 1 d . . . . .
Cl1 Cl 0.25207(4) 0.44296(4) 0.34678(3) 0.03047(19) Uani 1 1 d . . . . .
O5 O 0.18270(13) 0.47986(13) 0.34593(11) 0.0405(6) Uani 1 1 d . . . . .
O6 O 0.25343(13) 0.39965(12) 0.39658(10) 0.0403(6) Uani 1 1 d . . . . .
O7 O 0.31510(14) 0.48707(14) 0.35102(11) 0.0492(7) Uani 1 1 d . . . . .
O8 O 0.25808(14) 0.40494(16) 0.29478(11) 0.0541(8) Uani 1 1 d . . . . .


_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 O3 1.996(2) . ?
Cu1 P1 2.2349(9) . ?
Cu1 P4 2.2380(9) . ?
Cu2 O4 2.001(2) . ?
Cu2 P3 2.2339(9) . ?
Cu2 P2 2.2458(9) . ?
P1 C7 1.818(3) . ?
P1 C13 1.823(3) . ?
P1 C1 1.831(3) . ?
P2 C29 1.809(3) . ?
P2 C23 1.823(3) . ?
P2 C17 1.844(3) . ?
P3 C35 1.818(3) . ?
P3 C47 1.821(3) . ?
P3 C41 1.825(3) . ?
P4 C63 1.808(3) . ?
P4 C57 1.818(3) . ?
P4 C51 1.837(3) . ?
O1 C18 1.384(3) . ?
O1 C70 1.436(3) . ?
O2 C52 1.384(3) . ?
O2 C69 1.437(3) . ?
O3 C71 1.256(3) . ?
O4 C71 1.245(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.399(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C19 1.533(4) . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C19 C20 1.518(4) . ?
C19 C21 1.532(4) . ?
C19 C22 1.545(4) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.398(4) . ?
C23 C24 1.404(4) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 C34 1.386(4) . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.383(4) . ?
C35 C40 1.384(4) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.383(5) . ?
C41 C46 1.393(4) . ?
C42 C43 1.390(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.397(4) . ?
C47 C52 1.398(4) . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(4) . ?
C49 C53 1.534(4) . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(4) . ?
C53 C56 1.500(5) . ?
C53 C55 1.518(6) . ?
C53 C54 1.535(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.395(4) . ?
C57 C58 1.402(4) . ?
C58 C59 1.379(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.386(4) . ?
C63 C68 1.387(4) . ?
C64 C65 1.383(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.513(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.507(4) . ?
C72 C85 1.399(4) . ?
C72 C73 1.407(4) . ?
C73 C74 1.420(5) . ?
C73 C78 1.437(4) . ?
C74 C75 1.364(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.409(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.349(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.430(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.384(5) . ?
C79 C80 1.379(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.429(5) . ?
C80 C85 1.437(4) . ?
C81 C82 1.339(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.405(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.364(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.424(5) . ?
C84 H84 0.9500 . ?
C86 Cl2 1.746(4) . ?
C86 Cl4 1.763(4) . ?
C86 Cl3 1.770(4) . ?
C86 H86 1.0000 . ?
Cl1 O8 1.430(3) . ?
Cl1 O7 1.434(2) . ?
Cl1 O5 1.439(2) . ?
Cl1 O6 1.446(2) . ?

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
O3 Cu1 P1 107.20(7) . . ?
O3 Cu1 P4 113.75(7) . . ?
P1 Cu1 P4 138.17(3) . . ?
O4 Cu2 P3 107.30(7) . . ?
O4 Cu2 P2 111.84(7) . . ?
P3 Cu2 P2 139.87(3) . . ?
C7 P1 C13 103.75(13) . . ?
C7 P1 C1 102.98(13) . . ?
C13 P1 C1 104.30(13) . . ?
C7 P1 Cu1 123.43(10) . . ?
C13 P1 Cu1 109.90(9) . . ?
C1 P1 Cu1 110.70(9) . . ?
C29 P2 C23 103.94(14) . . ?
C29 P2 C17 104.39(13) . . ?
C23 P2 C17 104.89(13) . . ?
C29 P2 Cu2 120.16(11) . . ?
C23 P2 Cu2 118.17(9) . . ?
C17 P2 Cu2 103.50(9) . . ?
C35 P3 C47 105.75(13) . . ?
C35 P3 C41 104.53(14) . . ?
C47 P3 C41 102.00(13) . . ?
C35 P3 Cu2 119.18(10) . . ?
C47 P3 Cu2 112.29(10) . . ?
C41 P3 Cu2 111.45(10) . . ?
C63 P4 C57 105.20(13) . . ?
C63 P4 C51 102.05(13) . . ?
C57 P4 C51 105.66(13) . . ?
C63 P4 Cu1 123.84(10) . . ?
C57 P4 Cu1 113.31(9) . . ?
C51 P4 Cu1 104.89(9) . . ?
C18 O1 C70 122.8(2) . . ?
C52 O2 C69 121.7(2) . . ?
C71 O3 Cu1 148.9(2) . . ?
C71 O4 Cu2 148.4(2) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 P1 118.3(2) . . ?
C6 C1 P1 122.6(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 P1 119.2(2) . . ?
C8 C7 P1 122.3(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 117.9(2) . . ?
C18 C13 P1 120.7(2) . . ?
C14 C13 P1 120.9(2) . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 117.4(2) . . ?
C14 C15 C19 118.6(2) . . ?
C16 C15 C19 123.9(2) . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 P2 115.6(2) . . ?
C16 C17 P2 125.0(2) . . ?
C17 C18 O1 114.5(2) . . ?
C17 C18 C13 121.6(2) . . ?
O1 C18 C13 123.3(2) . . ?
C20 C19 C21 109.1(3) . . ?
C20 C19 C15 111.2(2) . . ?
C21 C19 C15 108.6(2) . . ?
C20 C19 C22 108.5(2) . . ?
C21 C19 C22 108.3(2) . . ?
C15 C19 C22 111.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.1(3) . . ?
C28 C23 P2 122.1(2) . . ?
C24 C23 P2 118.8(2) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 119.5(3) . . ?
C30 C29 P2 117.4(2) . . ?
C34 C29 P2 123.1(2) . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C36 C35 C40 118.7(3) . . ?
C36 C35 P3 123.6(2) . . ?
C40 C35 P3 117.7(2) . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P3 118.0(2) . . ?
C46 C41 P3 123.1(3) . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 117.8(3) . . ?
C48 C47 P3 120.4(2) . . ?
C52 C47 P3 121.0(2) . . ?
C49 C48 C47 122.9(3) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C50 117.1(3) . . ?
C48 C49 C53 119.7(3) . . ?
C50 C49 C53 123.0(3) . . ?
C51 C50 C49 122.3(3) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C52 C51 C50 118.4(3) . . ?
C52 C51 P4 115.8(2) . . ?
C50 C51 P4 124.8(2) . . ?
O2 C52 C51 114.0(2) . . ?
O2 C52 C47 124.0(2) . . ?
C51 C52 C47 121.3(3) . . ?
C56 C53 C55 110.7(4) . . ?
C56 C53 C49 112.6(3) . . ?
C55 C53 C49 110.4(3) . . ?
C56 C53 C54 106.7(4) . . ?
C55 C53 C54 107.7(4) . . ?
C49 C53 C54 108.5(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118.9(3) . . ?
C62 C57 P4 122.1(2) . . ?
C58 C57 P4 118.6(2) . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 120.0(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C57 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C64 C63 C68 119.7(3) . . ?
C64 C63 P4 121.5(2) . . ?
C68 C63 P4 118.5(2) . . ?
C65 C64 C63 119.7(3) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 119.6(3) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C63 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
O2 C69 C70 104.1(2) . . ?
O2 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
O2 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 109.0 . . ?
O1 C70 C69 103.8(2) . . ?
O1 C70 H70A 111.0 . . ?
C69 C70 H70A 111.0 . . ?
O1 C70 H70B 111.0 . . ?
C69 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
O4 C71 O3 127.4(3) . . ?
O4 C71 C72 117.1(3) . . ?
O3 C71 C72 115.5(3) . . ?
C85 C72 C73 121.2(3) . . ?
C85 C72 C71 118.8(3) . . ?
C73 C72 C71 119.9(3) . . ?
C72 C73 C74 122.5(3) . . ?
C72 C73 C78 118.6(3) . . ?
C74 C73 C78 118.9(3) . . ?
C75 C74 C73 120.3(4) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 121.0(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 120.4(4) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 121.3(4) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C79 C78 C77 122.4(3) . . ?
C79 C78 C73 119.5(3) . . ?
C77 C78 C73 118.0(4) . . ?
C80 C79 C78 122.3(3) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 122.6(3) . . ?
C79 C80 C85 119.2(3) . . ?
C81 C80 C85 118.1(3) . . ?
C82 C81 C80 120.9(4) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C81 C82 C83 121.6(4) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 120.0(4) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.8(3) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C72 C85 C84 122.4(3) . . ?
C72 C85 C80 119.2(3) . . ?
C84 C85 C80 118.4(3) . . ?
Cl2 C86 Cl4 111.2(2) . . ?
Cl2 C86 Cl3 109.1(2) . . ?
Cl4 C86 Cl3 110.2(2) . . ?
Cl2 C86 H86 108.8 . . ?
Cl4 C86 H86 108.8 . . ?
Cl3 C86 H86 108.8 . . ?
O8 Cl1 O7 109.59(17) . . ?
O8 Cl1 O5 109.47(16) . . ?
O7 Cl1 O5 109.96(17) . . ?
O8 Cl1 O6 109.69(18) . . ?
O7 Cl1 O6 108.20(15) . . ?
O5 Cl1 O6 109.91(14) . . ?

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
C7 P1 C1 C2 177.9(2) . . . . ?
C13 P1 C1 C2 69.8(3) . . . . ?
Cu1 P1 C1 C2 -48.3(3) . . . . ?
C7 P1 C1 C6 -7.3(3) . . . . ?
C13 P1 C1 C6 -115.4(3) . . . . ?
Cu1 P1 C1 C6 126.4(2) . . . . ?
C6 C1 C2 C3 2.1(5) . . . . ?
P1 C1 C2 C3 177.0(2) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
P1 C1 C6 C5 -175.4(3) . . . . ?
C13 P1 C7 C12 -147.7(2) . . . . ?
C1 P1 C7 C12 103.8(3) . . . . ?
Cu1 P1 C7 C12 -22.2(3) . . . . ?
C13 P1 C7 C8 36.3(3) . . . . ?
C1 P1 C7 C8 -72.3(3) . . . . ?
Cu1 P1 C7 C8 161.8(2) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
P1 C7 C8 C9 175.6(3) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
P1 C7 C12 C11 -175.6(3) . . . . ?
C7 P1 C13 C18 97.8(2) . . . . ?
C1 P1 C13 C18 -154.7(2) . . . . ?
Cu1 P1 C13 C18 -36.0(2) . . . . ?
C7 P1 C13 C14 -90.2(2) . . . . ?
C1 P1 C13 C14 17.3(3) . . . . ?
Cu1 P1 C13 C14 136.0(2) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
P1 C13 C14 C15 -171.1(2) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C13 C14 C15 C19 178.2(3) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C19 C15 C16 C17 -178.3(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 P2 169.7(2) . . . . ?
C29 P2 C17 C18 159.2(2) . . . . ?
C23 P2 C17 C18 -91.8(2) . . . . ?
Cu2 P2 C17 C18 32.7(2) . . . . ?
C29 P2 C17 C16 -11.2(3) . . . . ?
C23 P2 C17 C16 97.8(3) . . . . ?
Cu2 P2 C17 C16 -137.7(2) . . . . ?
C16 C17 C18 O1 174.6(2) . . . . ?
P2 C17 C18 O1 3.5(3) . . . . ?
C16 C17 C18 C13 3.4(4) . . . . ?
P2 C17 C18 C13 -167.7(2) . . . . ?
C70 O1 C18 C17 121.4(3) . . . . ?
C70 O1 C18 C13 -67.6(4) . . . . ?
C14 C13 C18 C17 -3.7(4) . . . . ?
P1 C13 C18 C17 168.5(2) . . . . ?
C14 C13 C18 O1 -174.1(2) . . . . ?
P1 C13 C18 O1 -1.9(4) . . . . ?
C14 C15 C19 C20 173.1(3) . . . . ?
C16 C15 C19 C20 -10.7(4) . . . . ?
C14 C15 C19 C21 -66.9(3) . . . . ?
C16 C15 C19 C21 109.3(3) . . . . ?
C14 C15 C19 C22 52.1(3) . . . . ?
C16 C15 C19 C22 -131.7(3) . . . . ?
C29 P2 C23 C28 122.3(2) . . . . ?
C17 P2 C23 C28 12.9(3) . . . . ?
Cu2 P2 C23 C28 -101.7(2) . . . . ?
C29 P2 C23 C24 -59.1(3) . . . . ?
C17 P2 C23 C24 -168.4(2) . . . . ?
Cu2 P2 C23 C24 77.0(2) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
P2 C23 C24 C25 -179.2(2) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C23 0.2(5) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
P2 C23 C28 C27 179.0(2) . . . . ?
C23 P2 C29 C30 156.7(2) . . . . ?
C17 P2 C29 C30 -93.6(3) . . . . ?
Cu2 P2 C29 C30 21.7(3) . . . . ?
C23 P2 C29 C34 -21.5(3) . . . . ?
C17 P2 C29 C34 88.2(3) . . . . ?
Cu2 P2 C29 C34 -156.5(2) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
P2 C29 C30 C31 -178.2(3) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C29 -0.3(5) . . . . ?
C30 C29 C34 C33 0.1(5) . . . . ?
P2 C29 C34 C33 178.3(2) . . . . ?
C47 P3 C35 C36 20.4(3) . . . . ?
C41 P3 C35 C36 -86.9(3) . . . . ?
Cu2 P3 C35 C36 147.9(2) . . . . ?
C47 P3 C35 C40 -159.1(2) . . . . ?
C41 P3 C35 C40 93.7(2) . . . . ?
Cu2 P3 C35 C40 -31.6(3) . . . . ?
C40 C35 C36 C37 -0.7(5) . . . . ?
P3 C35 C36 C37 179.9(3) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 C35 -0.8(5) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
P3 C35 C40 C39 -179.7(2) . . . . ?
C35 P3 C41 C42 -173.8(3) . . . . ?
C47 P3 C41 C42 76.2(3) . . . . ?
Cu2 P3 C41 C42 -43.8(3) . . . . ?
C35 P3 C41 C46 4.8(3) . . . . ?
C47 P3 C41 C46 -105.1(3) . . . . ?
Cu2 P3 C41 C46 134.9(2) . . . . ?
C46 C41 C42 C43 1.3(6) . . . . ?
P3 C41 C42 C43 -180.0(3) . . . . ?
C41 C42 C43 C44 -2.6(7) . . . . ?
C42 C43 C44 C45 2.2(7) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C44 C45 C46 C41 -0.5(6) . . . . ?
C42 C41 C46 C45 0.2(5) . . . . ?
P3 C41 C46 C45 -178.4(3) . . . . ?
C35 P3 C47 C48 -88.9(3) . . . . ?
C41 P3 C47 C48 20.2(3) . . . . ?
Cu2 P3 C47 C48 139.6(2) . . . . ?
C35 P3 C47 C52 101.8(2) . . . . ?
C41 P3 C47 C52 -149.2(2) . . . . ?
Cu2 P3 C47 C52 -29.8(3) . . . . ?
C52 C47 C48 C49 3.0(5) . . . . ?
P3 C47 C48 C49 -166.7(3) . . . . ?
C47 C48 C49 C50 1.2(5) . . . . ?
C47 C48 C49 C53 176.7(3) . . . . ?
C48 C49 C50 C51 -3.1(5) . . . . ?
C53 C49 C50 C51 -178.4(3) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C49 C50 C51 P4 168.3(3) . . . . ?
C63 P4 C51 C52 160.2(2) . . . . ?
C57 P4 C51 C52 -90.0(2) . . . . ?
Cu1 P4 C51 C52 30.0(2) . . . . ?
C63 P4 C51 C50 -7.7(3) . . . . ?
C57 P4 C51 C50 102.0(3) . . . . ?
Cu1 P4 C51 C50 -138.0(2) . . . . ?
C69 O2 C52 C51 127.1(3) . . . . ?
C69 O2 C52 C47 -61.9(4) . . . . ?
C50 C51 C52 O2 175.1(2) . . . . ?
P4 C51 C52 O2 6.3(3) . . . . ?
C50 C51 C52 C47 3.8(4) . . . . ?
P4 C51 C52 C47 -165.0(2) . . . . ?
C48 C47 C52 O2 -175.9(3) . . . . ?
P3 C47 C52 O2 -6.3(4) . . . . ?
C48 C47 C52 C51 -5.6(4) . . . . ?
P3 C47 C52 C51 164.1(2) . . . . ?
C48 C49 C53 C56 -179.3(4) . . . . ?
C50 C49 C53 C56 -4.1(5) . . . . ?
C48 C49 C53 C55 56.4(5) . . . . ?
C50 C49 C53 C55 -128.4(4) . . . . ?
C48 C49 C53 C54 -61.4(4) . . . . ?
C50 C49 C53 C54 113.8(4) . . . . ?
C63 P4 C57 C62 125.9(2) . . . . ?
C51 P4 C57 C62 18.4(3) . . . . ?
Cu1 P4 C57 C62 -95.9(2) . . . . ?
C63 P4 C57 C58 -60.5(2) . . . . ?
C51 P4 C57 C58 -168.0(2) . . . . ?
Cu1 P4 C57 C58 77.7(2) . . . . ?
C62 C57 C58 C59 0.8(4) . . . . ?
P4 C57 C58 C59 -173.0(2) . . . . ?
C57 C58 C59 C60 0.3(4) . . . . ?
C58 C59 C60 C61 -1.1(5) . . . . ?
C59 C60 C61 C62 0.9(5) . . . . ?
C60 C61 C62 C57 0.1(5) . . . . ?
C58 C57 C62 C61 -1.0(4) . . . . ?
P4 C57 C62 C61 172.5(2) . . . . ?
C57 P4 C63 C64 -30.4(3) . . . . ?
C51 P4 C63 C64 79.7(3) . . . . ?
Cu1 P4 C63 C64 -162.9(2) . . . . ?
C57 P4 C63 C68 155.9(2) . . . . ?
C51 P4 C63 C68 -94.0(2) . . . . ?
Cu1 P4 C63 C68 23.4(3) . . . . ?
C68 C63 C64 C65 1.9(4) . . . . ?
P4 C63 C64 C65 -171.8(2) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C64 C65 C66 C67 -0.4(5) . . . . ?
C65 C66 C67 C68 0.9(5) . . . . ?
C66 C67 C68 C63 0.0(4) . . . . ?
C64 C63 C68 C67 -1.4(4) . . . . ?
P4 C63 C68 C67 172.4(2) . . . . ?
C52 O2 C69 C70 174.1(2) . . . . ?
C18 O1 C70 C69 175.6(2) . . . . ?
O2 C69 C70 O1 -49.2(3) . . . . ?
Cu2 O4 C71 O3 1.9(6) . . . . ?
Cu2 O4 C71 C72 -178.9(3) . . . . ?
Cu1 O3 C71 O4 -4.7(6) . . . . ?
Cu1 O3 C71 C72 176.1(3) . . . . ?
O4 C71 C72 C85 -66.7(4) . . . . ?
O3 C71 C72 C85 112.6(3) . . . . ?
O4 C71 C72 C73 116.1(3) . . . . ?
O3 C71 C72 C73 -64.6(4) . . . . ?
C85 C72 C73 C74 -179.8(3) . . . . ?
C71 C72 C73 C74 -2.6(4) . . . . ?
C85 C72 C73 C78 -0.2(4) . . . . ?
C71 C72 C73 C78 177.0(3) . . . . ?
C72 C73 C74 C75 177.4(3) . . . . ?
C78 C73 C74 C75 -2.2(5) . . . . ?
C73 C74 C75 C76 -0.1(5) . . . . ?
C74 C75 C76 C77 2.2(6) . . . . ?
C75 C76 C77 C78 -1.9(6) . . . . ?
C76 C77 C78 C79 -177.7(3) . . . . ?
C76 C77 C78 C73 -0.3(5) . . . . ?
C72 C73 C78 C79 0.2(4) . . . . ?
C74 C73 C78 C79 179.8(3) . . . . ?
C72 C73 C78 C77 -177.2(3) . . . . ?
C74 C73 C78 C77 2.4(4) . . . . ?
C77 C78 C79 C80 176.5(3) . . . . ?
C73 C78 C79 C80 -0.8(5) . . . . ?
C78 C79 C80 C81 -176.8(3) . . . . ?
C78 C79 C80 C85 1.4(5) . . . . ?
C79 C80 C81 C82 179.4(3) . . . . ?
C85 C80 C81 C82 1.2(5) . . . . ?
C80 C81 C82 C83 0.3(5) . . . . ?
C81 C82 C83 C84 -2.2(5) . . . . ?
C82 C83 C84 C85 2.4(5) . . . . ?
C73 C72 C85 C84 178.5(3) . . . . ?
C71 C72 C85 C84 1.3(4) . . . . ?
C73 C72 C85 C80 0.8(4) . . . . ?
C71 C72 C85 C80 -176.4(3) . . . . ?
C83 C84 C85 C72 -178.6(3) . . . . ?
C83 C84 C85 C80 -0.8(4) . . . . ?
C79 C80 C85 C72 -1.4(4) . . . . ?
C81 C80 C85 C72 176.9(3) . . . . ?
C79 C80 C85 C84 -179.2(3) . . . . ?
C81 C80 C85 C84 -1.0(4) . . . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.075



