# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_P22021_t4
_database_code_depnum_ccdc_archive 'CCDC 2218757'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_P22021_t4           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?
RESPONSE: Crystals were of low quality and did not diffract to higher           angles.  Also the crystals were all split or twinned and the           specimen chosen was the best that could be found in the sample.
;
_vrf_PLAT911_P22021_t4           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1431 Report
RESPONSE: Crystals were of low quality and did not diffract to higher           angles.  Also the crystals were all split or twinned and the           specimen chosen was the best that could be found in the sample.
;
# Added during the CSD deposition process: Wednesday 09 November 2022 09:10 PM
# end Validation Reply Form




_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H48 Cl Cu2 N3 O4 P3, Cl O4, 1.5(C7 H8)'
_chemical_formula_sum            'C73.50 H60 Cl2 Cu2 N3 O8 P3'
_chemical_formula_weight         1404.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.4113(5)
_cell_length_b                   22.0711(8)
_cell_length_c                   22.7575(8)
_cell_angle_alpha                97.767(3)
_cell_angle_beta                 90.925(3)
_cell_angle_gamma                103.689(3)
_cell_volume                     6476.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      68.50

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             2892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.758
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.534166
_exptl_absorpt_correction_T_max  0.621347
_exptl_absorpt_process_details   'TWINABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            22338
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         68.667
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             22338
_reflns_number_gt                14753
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 Split crystal treated as non-merohedral twin. Refinement against HKLF5 format 
 file gives lower R-values, however the model is better (lower s.u.s) when 
 based on the HKLF4 format file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+34.8098P] 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         22338
_refine_ls_number_parameters     1760
_refine_ls_number_restraints     3186
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.008
_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_1 Cu 0.27687(6) 0.22749(4) 0.80824(4) 0.0233(2) Uani 1 1 d . . . . .
Cu2_1 Cu 0.11077(6) 0.21605(4) 0.86074(4) 0.0247(2) Uani 1 1 d . U . . .
P1_1 P 0.31162(11) 0.32291(7) 0.86829(6) 0.0226(3) Uani 1 1 d . U . . .
N1_1 N 0.1418(4) 0.2901(2) 0.9275(2) 0.0239(10) Uani 1 1 d . U . . .
C1_1 C 0.2267(4) 0.3362(3) 0.9295(2) 0.0244(12) Uani 1 1 d . U . . .
C2_1 C 0.2528(4) 0.3876(3) 0.9763(3) 0.0266(12) Uani 1 1 d . U . . .
C3_1 C 0.3374(4) 0.4403(3) 0.9770(3) 0.0281(13) Uani 1 1 d . U . . .
H3_1 H 0.380622 0.442863 0.944264 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.3575(5) 0.4876(3) 1.0242(3) 0.0358(15) Uani 1 1 d . U . . .
H4_1 H 0.413288 0.523147 1.023493 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.2967(5) 0.4840(3) 1.0738(3) 0.0359(15) Uani 1 1 d . U . . .
H5_1 H 0.313183 0.516512 1.106788 0.043 Uiso 1 1 calc R U . . .
C6_1 C 0.2137(5) 0.4341(3) 1.0751(3) 0.0343(14) Uani 1 1 d . U . . .
H6_1 H 0.173680 0.431822 1.109201 0.041 Uiso 1 1 calc R U . . .
C7_1 C 0.1875(5) 0.3854(3) 1.0252(3) 0.0304(13) Uani 1 1 d . U . . .
C8_1 C 0.0999(5) 0.3358(3) 1.0225(3) 0.0342(14) Uani 1 1 d . U . . .
H8_1 H 0.056166 0.333122 1.054971 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.0770(5) 0.2912(3) 0.9735(3) 0.0261(12) Uani 1 1 d . U . . .
H9_1 H 0.014147 0.259924 0.970992 0.031 Uiso 1 1 calc R U . . .
C11_1 C 0.4338(4) 0.3309(3) 0.9090(3) 0.0235(12) Uani 1 1 d . U . . .
C12_1 C 0.4330(5) 0.3078(3) 0.9629(3) 0.0341(14) Uani 1 1 d . U . . .
H12_1 H 0.369778 0.296149 0.981524 0.041 Uiso 1 1 calc R U . . .
C13_1 C 0.5239(5) 0.3013(3) 0.9903(3) 0.0367(15) Uani 1 1 d . U . . .
H13_1 H 0.522248 0.286246 1.027530 0.044 Uiso 1 1 calc R U . . .
C14_1 C 0.6147(5) 0.3169(3) 0.9629(3) 0.0396(15) Uani 1 1 d . U . . .
H14_1 H 0.676333 0.312042 0.980787 0.048 Uiso 1 1 calc R U . . .
C15_1 C 0.6165(5) 0.3397(3) 0.9095(3) 0.0398(16) Uani 1 1 d . U . . .
H15_1 H 0.679870 0.351121 0.890992 0.048 Uiso 1 1 calc R U . . .
C16_1 C 0.5284(5) 0.3461(3) 0.8828(3) 0.0320(14) Uani 1 1 d . U . . .
H16_1 H 0.531428 0.361245 0.845580 0.038 Uiso 1 1 calc R U . . .
C21_1 C 0.3161(5) 0.3894(3) 0.8270(3) 0.0257(12) Uani 1 1 d . U . . .
C22_1 C 0.2376(5) 0.4203(3) 0.8316(3) 0.0343(14) Uani 1 1 d . U . . .
H22_1 H 0.188820 0.411915 0.861055 0.041 Uiso 1 1 calc R U . . .
C23_1 C 0.2286(6) 0.4631(3) 0.7941(3) 0.0441(17) Uani 1 1 d . U . . .
H23_1 H 0.173459 0.483361 0.797551 0.053 Uiso 1 1 calc R U . . .
C24_1 C 0.2999(6) 0.4767(3) 0.7512(3) 0.0433(17) Uani 1 1 d . U . . .
H24_1 H 0.294642 0.506512 0.725644 0.052 Uiso 1 1 calc R U . . .
C25_1 C 0.3786(6) 0.4459(3) 0.7465(3) 0.0413(16) Uani 1 1 d . U . . .
H25_1 H 0.428121 0.455125 0.717529 0.050 Uiso 1 1 calc R U . . .
C26_1 C 0.3866(5) 0.4022(3) 0.7831(3) 0.0375(15) Uani 1 1 d . U . . .
H26_1 H 0.440164 0.380684 0.778502 0.045 Uiso 1 1 calc R U . . .
P2_1 P 0.16582(11) 0.19842(7) 0.72802(6) 0.0224(3) Uani 1 1 d . U . . .
N2_1 N 0.0216(4) 0.2309(2) 0.7956(2) 0.0256(11) Uani 1 1 d . U . . .
C31_1 C 0.0379(4) 0.2152(3) 0.7391(2) 0.0210(11) Uani 1 1 d . U . . .
C32_1 C -0.0374(4) 0.2129(3) 0.6927(2) 0.0241(12) Uani 1 1 d . U . . .
C33_1 C -0.0250(5) 0.1962(3) 0.6319(3) 0.0322(14) Uani 1 1 d . U . . .
H33_1 H 0.036389 0.185324 0.619184 0.039 Uiso 1 1 calc R U . . .
C34_1 C -0.1013(5) 0.1956(3) 0.5908(3) 0.0379(16) Uani 1 1 d . U . . .
H34_1 H -0.090540 0.185931 0.549737 0.045 Uiso 1 1 calc R U . . .
C35_1 C -0.1948(5) 0.2088(3) 0.6079(3) 0.0352(15) Uani 1 1 d . U . . .
H35_1 H -0.247267 0.206981 0.578720 0.042 Uiso 1 1 calc R U . . .
C36_1 C -0.2102(5) 0.2242(3) 0.6662(3) 0.0308(14) Uani 1 1 d . U . . .
H36_1 H -0.273370 0.233418 0.677752 0.037 Uiso 1 1 calc R U . . .
C37_1 C -0.1330(4) 0.2266(3) 0.7098(3) 0.0250(12) Uani 1 1 d . U . . .
C38_1 C -0.1456(5) 0.2425(3) 0.7711(3) 0.0285(13) Uani 1 1 d . U . . .
H38_1 H -0.208022 0.251734 0.784104 0.034 Uiso 1 1 calc R U . . .
C39_1 C -0.0692(5) 0.2445(3) 0.8112(3) 0.0293(13) Uani 1 1 d . U . . .
H39_1 H -0.079162 0.255934 0.852088 0.035 Uiso 1 1 calc R U . . .
C41_1 C 0.1390(4) 0.1155(3) 0.6975(3) 0.0258(12) Uani 1 1 d . U . . .
C42_1 C 0.2220(5) 0.0891(3) 0.6871(3) 0.0297(13) Uani 1 1 d . U . . .
H42_1 H 0.289495 0.113832 0.698039 0.036 Uiso 1 1 calc R U . . .
C43_1 C 0.2077(5) 0.0263(3) 0.6607(3) 0.0339(14) Uani 1 1 d . U . . .
H43_1 H 0.265455 0.008903 0.653131 0.041 Uiso 1 1 calc R U . . .
C44_1 C 0.1104(5) -0.0101(3) 0.6457(3) 0.0369(15) Uani 1 1 d . U . . .
H44_1 H 0.100566 -0.052703 0.627883 0.044 Uiso 1 1 calc R U . . .
C45_1 C 0.0261(5) 0.0155(3) 0.6566(3) 0.0316(14) Uani 1 1 d . U . . .
H45_1 H -0.041338 -0.009658 0.646269 0.038 Uiso 1 1 calc R U . . .
C46_1 C 0.0400(4) 0.0780(3) 0.6827(3) 0.0272(13) Uani 1 1 d . U . . .
H46_1 H -0.017882 0.095155 0.690472 0.033 Uiso 1 1 calc R U . . .
C51_1 C 0.2119(4) 0.2401(3) 0.6657(3) 0.0241(12) Uani 1 1 d . U . . .
C52_1 C 0.2413(5) 0.2113(3) 0.6131(3) 0.0327(14) Uani 1 1 d . U . . .
H52_1 H 0.241334 0.167939 0.609061 0.039 Uiso 1 1 calc R U . . .
C53_1 C 0.2706(5) 0.2446(3) 0.5662(3) 0.0366(15) Uani 1 1 d . U . . .
H53_1 H 0.290082 0.224013 0.530399 0.044 Uiso 1 1 calc R U . . .
C54_1 C 0.2713(5) 0.3075(3) 0.5716(3) 0.0363(15) Uani 1 1 d . U . . .
H54_1 H 0.290366 0.330117 0.539238 0.044 Uiso 1 1 calc R U . . .
C55_1 C 0.2442(5) 0.3385(3) 0.6245(3) 0.0383(15) Uani 1 1 d . U . . .
H55_1 H 0.245329 0.382012 0.628536 0.046 Uiso 1 1 calc R U . . .
C56_1 C 0.2156(5) 0.3040(3) 0.6712(3) 0.0334(14) Uani 1 1 d . U . . .
H56_1 H 0.198193 0.324714 0.707566 0.040 Uiso 1 1 calc R U . . .
P3_1 P 0.13478(11) 0.12468(7) 0.87963(7) 0.0231(3) Uani 1 1 d . U . . .
N3_1 N 0.3304(3) 0.1640(2) 0.8526(2) 0.0239(10) Uani 1 1 d . U . . .
C61_1 C 0.2690(4) 0.1190(3) 0.8769(2) 0.0230(12) Uani 1 1 d . U . . .
C62_1 C 0.3084(4) 0.0721(3) 0.9015(3) 0.0261(12) Uani 1 1 d . U . . .
C63_1 C 0.2447(5) 0.0206(3) 0.9252(3) 0.0267(12) Uani 1 1 d . U . . .
H63_1 H 0.173039 0.017732 0.927316 0.032 Uiso 1 1 calc R U . . .
C64_1 C 0.2853(5) -0.0246(3) 0.9447(3) 0.0312(14) Uani 1 1 d . U . . .
H64_1 H 0.241451 -0.059539 0.958799 0.037 Uiso 1 1 calc R U . . .
C65_1 C 0.3924(5) -0.0196(3) 0.9442(3) 0.0387(15) Uani 1 1 d . U . . .
H65_1 H 0.420062 -0.051446 0.957681 0.046 Uiso 1 1 calc R U . . .
C66_1 C 0.4556(5) 0.0302(3) 0.9245(3) 0.0354(14) Uani 1 1 d . U . . .
H66_1 H 0.527744 0.034096 0.926081 0.042 Uiso 1 1 calc R U . . .
C67_1 C 0.4154(5) 0.0764(3) 0.9016(3) 0.0282(13) Uani 1 1 d . U . . .
C68_1 C 0.4779(5) 0.1278(3) 0.8782(3) 0.0319(14) Uani 1 1 d . U . . .
H68_1 H 0.550399 0.133392 0.879305 0.038 Uiso 1 1 calc R U . . .
C69_1 C 0.4345(4) 0.1691(3) 0.8542(3) 0.0303(13) Uani 1 1 d . U . . .
H69_1 H 0.477716 0.202754 0.837893 0.036 Uiso 1 1 calc R U . . .
C71_1 C 0.1109(5) 0.1242(3) 0.9588(3) 0.0255(12) Uani 1 1 d . U . . .
C72_1 C 0.1725(5) 0.1736(3) 0.9982(3) 0.0303(13) Uani 1 1 d . U . . .
H72_1 H 0.227758 0.202166 0.983448 0.036 Uiso 1 1 calc R U . . .
C73_1 C 0.1544(5) 0.1818(3) 1.0582(3) 0.0335(14) Uani 1 1 d . U . . .
H73_1 H 0.195985 0.216142 1.084153 0.040 Uiso 1 1 calc R U . . .
C74_1 C 0.0762(5) 0.1400(3) 1.0796(3) 0.0366(15) Uani 1 1 d . U . . .
H74_1 H 0.063954 0.144746 1.120820 0.044 Uiso 1 1 calc R U . . .
C75_1 C 0.0156(6) 0.0914(4) 1.0418(3) 0.0506(19) Uani 1 1 d . U . . .
H75_1 H -0.038233 0.062357 1.057031 0.061 Uiso 1 1 calc R U . . .
C76_1 C 0.0314(5) 0.0839(4) 0.9814(3) 0.0435(17) Uani 1 1 d . U . . .
H76_1 H -0.012901 0.050637 0.955577 0.052 Uiso 1 1 calc R U . . .
C81_1 C 0.0584(5) 0.0524(3) 0.8386(3) 0.0282(13) Uani 1 1 d . U . . .
C82_1 C 0.0988(6) 0.0036(3) 0.8104(3) 0.0354(15) Uani 1 1 d . U . . .
H82_1 H 0.170981 0.007915 0.811887 0.042 Uiso 1 1 calc R U . . .
C83_1 C 0.0343(8) -0.0512(4) 0.7802(3) 0.059(2) Uani 1 1 d . U . . .
H83_1 H 0.062173 -0.084220 0.761531 0.071 Uiso 1 1 calc R U . . .
C84_1 C -0.0703(8) -0.0570(5) 0.7778(4) 0.076(3) Uani 1 1 d . U . . .
H84_1 H -0.114979 -0.095235 0.759396 0.091 Uiso 1 1 calc R U . . .
C85_1 C -0.1105(7) -0.0075(5) 0.8019(4) 0.083(3) Uani 1 1 d . U . . .
H85_1 H -0.182042 -0.010444 0.797256 0.100 Uiso 1 1 calc R U . . .
C86_1 C -0.0467(5) 0.0461(5) 0.8327(4) 0.065(3) Uani 1 1 d . U . . .
H86_1 H -0.075248 0.079343 0.850124 0.078 Uiso 1 1 calc R U . . .
Cu1_2 Cu 0.58305(7) 0.19764(4) 0.34649(4) 0.0255(2) Uani 1 1 d . . . . .
Cu2_2 Cu 0.42568(6) 0.22229(4) 0.30280(4) 0.0262(2) Uani 1 1 d . . . . .
P1_2 P 0.62468(11) 0.30225(7) 0.38742(6) 0.0221(3) Uani 1 1 d . U . . .
N1_2 N 0.4489(4) 0.3146(2) 0.3389(2) 0.0270(11) Uani 1 1 d . U . . .
C1_2 C 0.5317(4) 0.3478(3) 0.3710(2) 0.0238(12) Uani 1 1 d . U . . .
C2_2 C 0.5424(4) 0.4140(3) 0.3933(3) 0.0244(12) Uani 1 1 d . U . . .
C3_2 C 0.6309(5) 0.4535(3) 0.4256(3) 0.0275(13) Uani 1 1 d . U . . .
H3_2 H 0.688916 0.437087 0.432292 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.6336(5) 0.5144(3) 0.4469(3) 0.0342(14) Uani 1 1 d . U . . .
H4_2 H 0.692540 0.539746 0.469468 0.041 Uiso 1 1 calc R U . . .
C5_2 C 0.5497(5) 0.5404(3) 0.4359(3) 0.0369(15) Uani 1 1 d . U . . .
H5_2 H 0.552208 0.582834 0.451676 0.044 Uiso 1 1 calc R U . . .
C6_2 C 0.4656(5) 0.5051(3) 0.4030(3) 0.0349(14) Uani 1 1 d . U . . .
H6_2 H 0.409979 0.523148 0.395157 0.042 Uiso 1 1 calc R U . . .
C7_2 C 0.4603(5) 0.4415(3) 0.3802(3) 0.0301(13) Uani 1 1 d . U . . .
C8_2 C 0.3753(5) 0.4037(3) 0.3453(3) 0.0385(15) Uani 1 1 d . U . . .
H8_2 H 0.319642 0.420804 0.335413 0.046 Uiso 1 1 calc R U . . .
C9_2 C 0.3730(5) 0.3427(3) 0.3257(3) 0.0360(15) Uani 1 1 d . U . . .
H9_2 H 0.315322 0.318263 0.301508 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.7407(4) 0.3375(3) 0.3520(3) 0.0246(12) Uani 1 1 d . U . . .
C12_2 C 0.7378(5) 0.3753(3) 0.3083(3) 0.0302(14) Uani 1 1 d . U . . .
H12_2 H 0.677772 0.389677 0.301554 0.036 Uiso 1 1 calc R U . . .
C13_2 C 0.8226(5) 0.3921(3) 0.2745(3) 0.0400(16) Uani 1 1 d . U . . .
H13_2 H 0.820474 0.417899 0.244502 0.048 Uiso 1 1 calc R U . . .
C14_2 C 0.9105(5) 0.3713(3) 0.2844(3) 0.0400(16) Uani 1 1 d . U . . .
H14_2 H 0.968467 0.383067 0.261253 0.048 Uiso 1 1 calc R U . . .
C15_2 C 0.9142(5) 0.3336(3) 0.3275(3) 0.0383(15) Uani 1 1 d . U . . .
H15_2 H 0.974613 0.319551 0.334199 0.046 Uiso 1 1 calc R U . . .
C16_2 C 0.8292(5) 0.3161(3) 0.3611(3) 0.0331(14) Uani 1 1 d . U . . .
H16_2 H 0.831243 0.289538 0.390451 0.040 Uiso 1 1 calc R U . . .
C21_2 C 0.6484(4) 0.3241(3) 0.4679(2) 0.0239(12) Uani 1 1 d . U . . .
C22_2 C 0.5616(5) 0.3205(3) 0.5015(3) 0.0283(13) Uani 1 1 d . U . . .
H22_2 H 0.495147 0.308860 0.482132 0.034 Uiso 1 1 calc R U . . .
C23_2 C 0.5716(5) 0.3336(3) 0.5628(3) 0.0312(14) Uani 1 1 d . U . . .
H23_2 H 0.512168 0.330691 0.585434 0.037 Uiso 1 1 calc R U . . .
C24_2 C 0.6689(5) 0.3512(3) 0.5912(3) 0.0371(15) Uani 1 1 d . U . . .
H24_2 H 0.676418 0.359758 0.633297 0.045 Uiso 1 1 calc R U . . .
C25_2 C 0.7541(5) 0.3560(3) 0.5578(3) 0.0404(16) Uani 1 1 d . U . . .
H25_2 H 0.820596 0.369051 0.577041 0.049 Uiso 1 1 calc R U . . .
C26_2 C 0.7447(5) 0.3422(3) 0.4964(3) 0.0343(15) Uani 1 1 d . U . . .
H26_2 H 0.804422 0.345195 0.474035 0.041 Uiso 1 1 calc R U . . .
P2_2 P 0.45587(11) 0.12248(7) 0.37863(6) 0.0222(3) Uani 1 1 d . U . . .
N2_2 N 0.3099(4) 0.1755(2) 0.3459(2) 0.0254(10) Uani 1 1 d . U . . .
C31_2 C 0.3248(4) 0.1362(3) 0.3831(2) 0.0218(11) Uani 1 1 d . U . . .
C32_2 C 0.2472(4) 0.1111(3) 0.4213(2) 0.0239(12) Uani 1 1 d . U . . .
C33_2 C 0.2571(5) 0.0662(3) 0.4589(3) 0.0304(13) Uani 1 1 d . U . . .
H33_2 H 0.316196 0.049370 0.457411 0.037 Uiso 1 1 calc R U . . .
C34_2 C 0.1824(5) 0.0468(3) 0.4974(3) 0.0367(15) Uani 1 1 d . U . . .
H34_2 H 0.189616 0.016623 0.522211 0.044 Uiso 1 1 calc R U . . .
C35_2 C 0.0938(5) 0.0721(3) 0.5003(3) 0.0407(16) Uani 1 1 d . U . . .
H35_2 H 0.044079 0.060557 0.528548 0.049 Uiso 1 1 calc R U . . .
C36_2 C 0.0804(5) 0.1125(3) 0.4627(3) 0.0341(14) Uani 1 1 d . U . . .
H36_2 H 0.020073 0.128108 0.464066 0.041 Uiso 1 1 calc R U . . .
C37_2 C 0.1552(5) 0.1318(3) 0.4213(3) 0.0277(12) Uani 1 1 d . U . . .
C38_2 C 0.1411(5) 0.1708(3) 0.3799(3) 0.0338(14) Uani 1 1 d . U . . .
H38_2 H 0.078477 0.183659 0.377784 0.041 Uiso 1 1 calc R U . . .
C39_2 C 0.2169(5) 0.1906(3) 0.3425(3) 0.0319(14) Uani 1 1 d . U . . .
H39_2 H 0.204719 0.215401 0.313346 0.038 Uiso 1 1 calc R U . . .
C41_2 C 0.4926(4) 0.1195(3) 0.4555(2) 0.0241(12) Uani 1 1 d . U . . .
C42_2 C 0.4734(5) 0.1644(3) 0.4991(2) 0.0269(13) Uani 1 1 d . U . . .
H42_2 H 0.441112 0.195375 0.488102 0.032 Uiso 1 1 calc R U . . .
C43_2 C 0.4995(5) 0.1659(3) 0.5583(3) 0.0323(14) Uani 1 1 d . U . . .
H43_2 H 0.484084 0.196901 0.587614 0.039 Uiso 1 1 calc R U . . .
C44_2 C 0.5484(5) 0.1216(3) 0.5742(3) 0.0345(14) Uani 1 1 d . U . . .
H44_2 H 0.565508 0.121107 0.614825 0.041 Uiso 1 1 calc R U . . .
C45_2 C 0.5722(5) 0.0780(3) 0.5308(3) 0.0290(13) Uani 1 1 d . U . . .
H45_2 H 0.608969 0.049087 0.541744 0.035 Uiso 1 1 calc R U . . .
C46_2 C 0.5437(5) 0.0754(3) 0.4714(3) 0.0299(13) Uani 1 1 d . U . . .
H46_2 H 0.558642 0.044274 0.442126 0.036 Uiso 1 1 calc R U . . .
C51_2 C 0.4342(5) 0.0431(3) 0.3380(2) 0.0255(12) Uani 1 1 d . U . . .
C52_2 C 0.5201(5) 0.0236(3) 0.3158(3) 0.0298(13) Uani 1 1 d . U . . .
H52_2 H 0.586824 0.050661 0.323577 0.036 Uiso 1 1 calc R U . . .
C53_2 C 0.5076(5) -0.0361(3) 0.2821(3) 0.0363(15) Uani 1 1 d . U . . .
H53_2 H 0.565958 -0.049413 0.267469 0.044 Uiso 1 1 calc R U . . .
C54_2 C 0.4110(5) -0.0754(3) 0.2701(3) 0.0360(15) Uani 1 1 d . U . . .
H54_2 H 0.403269 -0.115931 0.247747 0.043 Uiso 1 1 calc R U . . .
C55_2 C 0.3252(5) -0.0562(3) 0.2905(3) 0.0375(15) Uani 1 1 d . U . . .
H55_2 H 0.258511 -0.082939 0.281292 0.045 Uiso 1 1 calc R U . . .
C56_2 C 0.3376(5) 0.0030(3) 0.3248(3) 0.0299(13) Uani 1 1 d . U . . .
H56_2 H 0.278804 0.015975 0.339394 0.036 Uiso 1 1 calc R U . . .
P3_2 P 0.48883(12) 0.21133(8) 0.21487(6) 0.0257(3) Uani 1 1 d . U . . .
N3_2 N 0.6564(4) 0.1915(2) 0.2666(2) 0.0292(11) Uani 1 1 d . U . . .
C61_2 C 0.6187(4) 0.1988(3) 0.2138(2) 0.0246(12) Uani 1 1 d . U . . .
C62_2 C 0.6758(5) 0.1968(3) 0.1616(3) 0.0263(12) Uani 1 1 d . U . . .
C63_2 C 0.6363(5) 0.2005(3) 0.1046(3) 0.0288(13) Uani 1 1 d . U . . .
H63_2 H 0.566478 0.201894 0.099416 0.035 Uiso 1 1 calc R U . . .
C64_2 C 0.6970(5) 0.2023(3) 0.0568(3) 0.0344(14) Uani 1 1 d . U . . .
H64_2 H 0.669202 0.204930 0.018830 0.041 Uiso 1 1 calc R U . . .
C65_2 C 0.8009(5) 0.2001(3) 0.0637(3) 0.0371(15) Uani 1 1 d . U . . .
H65_2 H 0.843008 0.202301 0.030488 0.045 Uiso 1 1 calc R U . . .
C66_2 C 0.8407(5) 0.1948(3) 0.1169(3) 0.0379(15) Uani 1 1 d . U . . .
H66_2 H 0.910424 0.192734 0.120693 0.045 Uiso 1 1 calc R U . . .
C67_2 C 0.7797(5) 0.1924(3) 0.1674(3) 0.0310(13) Uani 1 1 d . U . . .
C68_2 C 0.8166(5) 0.1856(3) 0.2226(3) 0.0400(16) Uani 1 1 d . U . . .
H68_2 H 0.885370 0.182019 0.227705 0.048 Uiso 1 1 calc R U . . .
C69_2 C 0.7554(5) 0.1839(3) 0.2697(3) 0.0377(16) Uani 1 1 d . U . . .
H69_2 H 0.782126 0.177155 0.306562 0.045 Uiso 1 1 calc R U . . .
C71_2 C 0.4164(4) 0.1438(3) 0.1643(2) 0.0252(12) Uani 1 1 d . U . . .
C72_2 C 0.3713(5) 0.1449(3) 0.1097(3) 0.0340(14) Uani 1 1 d . U . . .
H72_2 H 0.377147 0.184101 0.095552 0.041 Uiso 1 1 calc R U . . .
C73_2 C 0.3176(5) 0.0898(3) 0.0749(3) 0.0386(15) Uani 1 1 d . U . . .
H73_2 H 0.285570 0.091288 0.037703 0.046 Uiso 1 1 calc R U . . .
C74_2 C 0.3114(5) 0.0328(3) 0.0952(3) 0.0336(14) Uani 1 1 d . U . . .
H74_2 H 0.275286 -0.005099 0.071520 0.040 Uiso 1 1 calc R U . . .
C75_2 C 0.3566(5) 0.0303(3) 0.1489(3) 0.0314(13) Uani 1 1 d . U . . .
H75_2 H 0.351912 -0.009158 0.162372 0.038 Uiso 1 1 calc R U . . .
C76_2 C 0.4093(5) 0.0855(3) 0.1835(3) 0.0298(13) Uani 1 1 d . U . . .
H76_2 H 0.440845 0.083693 0.220675 0.036 Uiso 1 1 calc R U . . .
C81_2 C 0.4969(5) 0.2821(3) 0.1801(3) 0.0305(13) Uani 1 1 d . U . . .
C82_2 C 0.5901(5) 0.3240(3) 0.1727(3) 0.0328(14) Uani 1 1 d . U . . .
H82_2 H 0.653044 0.314325 0.182767 0.039 Uiso 1 1 calc R U . . .
C83_2 C 0.5912(6) 0.3802(3) 0.1507(3) 0.0423(16) Uani 1 1 d . U . . .
H83_2 H 0.655021 0.408806 0.146533 0.051 Uiso 1 1 calc R U . . .
C84_2 C 0.5013(6) 0.3946(3) 0.1350(3) 0.0451(17) Uani 1 1 d . U . . .
H84_2 H 0.502823 0.432170 0.118656 0.054 Uiso 1 1 calc R U . . .
C85_2 C 0.4071(6) 0.3534(3) 0.1431(3) 0.0407(16) Uani 1 1 d . U . . .
H85_2 H 0.344410 0.363395 0.133182 0.049 Uiso 1 1 calc R U . . .
C86_2 C 0.4058(5) 0.2981(3) 0.1657(3) 0.0336(14) Uani 1 1 d . U . . .
H86_2 H 0.341805 0.270579 0.171573 0.040 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.49898(11) 0.24835(7) 0.72614(6) 0.0296(3) Uani 1 1 d . U . . .
O1_3 O 0.4227(3) 0.2658(2) 0.76605(18) 0.0318(10) Uani 1 1 d . U . . .
O2_3 O 0.4621(4) 0.1833(2) 0.7019(2) 0.0426(12) Uani 1 1 d . U . . .
O3_3 O 0.5936(3) 0.2572(3) 0.7602(2) 0.0467(13) Uani 1 1 d . U . . .
O4_3 O 0.5125(4) 0.2874(3) 0.6814(2) 0.0522(14) Uani 1 1 d . U . . .
Cl1_4 Cl -0.22221(11) 0.15572(7) 0.90312(6) 0.0297(3) Uani 1 1 d . U . . .
O1_4 O -0.2414(4) 0.1262(2) 0.84250(19) 0.0411(12) Uani 1 1 d . U . . .
O2_4 O -0.2848(4) 0.1163(2) 0.9408(2) 0.0404(11) Uani 1 1 d . U . . .
O3_4 O -0.2463(4) 0.2165(2) 0.9099(2) 0.0454(12) Uani 1 1 d . U . . .
O4_4 O -0.1151(3) 0.1642(2) 0.92011(19) 0.0398(11) Uani 1 1 d . U . . .
Cl1_5 Cl 0.78959(12) 0.15720(7) 0.42716(6) 0.0308(3) Uani 1 1 d . U . . .
O1_5 O 0.8798(3) 0.1709(2) 0.3928(2) 0.0422(12) Uani 1 1 d . U . . .
O2_5 O 0.7928(4) 0.1051(2) 0.4576(2) 0.0390(11) Uani 1 1 d . U . . .
O3_5 O 0.6988(3) 0.1420(2) 0.38688(19) 0.0406(11) Uani 1 1 d . U . . .
O4_5 O 0.7853(5) 0.2114(2) 0.4682(2) 0.0565(15) Uani 1 1 d . U . . .
Cl1_6 Cl 1.12778(17) 0.29290(14) 0.21826(9) 0.0358(7) Uani 0.903(8) 1 d D U P A
1
O1_6 O 1.1714(7) 0.2391(4) 0.2111(5) 0.0523(18) Uani 0.903(8) 1 d D U P A 1
O2_6 O 1.1366(8) 0.3204(4) 0.2786(3) 0.056(2) Uani 0.903(8) 1 d D U P A 1
O3_6 O 1.0237(5) 0.2766(4) 0.1983(3) 0.087(3) Uani 0.903(8) 1 d D U P A 1
O4_6 O 1.1831(7) 0.3376(4) 0.1845(4) 0.103(3) Uani 0.903(8) 1 d D U P A 1
Cl1A_6 Cl 1.109(2) 0.2662(18) 0.2268(15) 0.073(6) Uani 0.097(8) 1 d D U P A 2
O1A_6 O 1.186(5) 0.233(4) 0.215(4) 0.056(10) Uani 0.097(8) 1 d D U P A 2
O2A_6 O 1.135(7) 0.309(4) 0.280(2) 0.059(12) Uani 0.097(8) 1 d D U P A 2
O3A_6 O 1.014(3) 0.223(3) 0.232(3) 0.083(11) Uani 0.097(8) 1 d D U P A 2
O4A_6 O 1.099(5) 0.301(3) 0.179(2) 0.073(9) Uani 0.097(8) 1 d D U P A 2
C10S_7 C 0.0444(7) 0.5773(4) 1.1090(4) 0.085(3) Uani 1 1 d D U . . .
H10A_7 H 0.116436 0.575294 1.106166 0.127 Uiso 1 1 calc R U . . .
H10B_7 H 0.034436 0.598548 1.148316 0.127 Uiso 1 1 calc R U . . .
H10C_7 H 0.026538 0.600791 1.078435 0.127 Uiso 1 1 calc R U . . .
C11S_7 C -0.0243(5) 0.5107(4) 1.0996(3) 0.0517(18) Uani 1 1 d D U . . .
C12S_7 C -0.1004(5) 0.4924(3) 1.0557(3) 0.0458(17) Uani 1 1 d D U . . .
H12S_7 H -0.109324 0.521561 1.030098 0.055 Uiso 1 1 calc R U . . .
C13S_7 C -0.1639(6) 0.4334(4) 1.0476(3) 0.0509(18) Uani 1 1 d D U . . .
H13S_7 H -0.217643 0.422361 1.017578 0.061 Uiso 1 1 calc R U . . .
C14S_7 C -0.1501(6) 0.3898(4) 1.0829(4) 0.061(2) Uani 1 1 d D U . . .
H14S_7 H -0.193052 0.348289 1.076980 0.073 Uiso 1 1 calc R U . . .
C15S_7 C -0.0732(6) 0.4071(4) 1.1269(3) 0.064(2) Uani 1 1 d D U . . .
H15S_7 H -0.062716 0.377389 1.151431 0.077 Uiso 1 1 calc R U . . .
C16S_7 C -0.0115(6) 0.4672(4) 1.1356(3) 0.064(2) Uani 1 1 d D U . . .
H16S_7 H 0.040443 0.478970 1.166741 0.077 Uiso 1 1 calc R U . . .
C10S_8 C 1.0327(7) 0.6136(4) 0.2980(4) 0.068(2) Uani 1 1 d D U . . .
H10A_8 H 0.971780 0.584591 0.310109 0.101 Uiso 1 1 calc R U . . .
H10B_8 H 1.014413 0.631341 0.263351 0.101 Uiso 1 1 calc R U . . .
H10C_8 H 1.058875 0.647698 0.330804 0.101 Uiso 1 1 calc R U . . .
C11S_8 C 1.1158(5) 0.5779(3) 0.2822(3) 0.0494(17) Uani 1 1 d D U . . .
C12S_8 C 1.2052(5) 0.6060(3) 0.2579(3) 0.0454(17) Uani 1 1 d D U . . .
H12S_8 H 1.215683 0.648925 0.252270 0.054 Uiso 1 1 calc R U . . .
C13S_8 C 1.2802(6) 0.5747(4) 0.2412(3) 0.0538(19) Uani 1 1 d D U . . .
H13S_8 H 1.341350 0.595698 0.224799 0.065 Uiso 1 1 calc R U . . .
C14S_8 C 1.2641(6) 0.5112(4) 0.2490(3) 0.0544(19) Uani 1 1 d D U . . .
H14S_8 H 1.313081 0.487864 0.236835 0.065 Uiso 1 1 calc R U . . .
C15S_8 C 1.1758(6) 0.4835(4) 0.2747(4) 0.0525(19) Uani 1 1 d D U . . .
H15S_8 H 1.164416 0.440801 0.280967 0.063 Uiso 1 1 calc R U . . .
C16S_8 C 1.1034(6) 0.5170(4) 0.2914(4) 0.0527(19) Uani 1 1 d D U . . .
H16S_8 H 1.043730 0.497038 0.309793 0.063 Uiso 1 1 calc R U . . .
C10S_9 C 0.9274(11) 0.7004(5) 0.5441(6) 0.082(4) Uani 0.722(10) 1 d D U P B 1
H10A_9 H 0.905874 0.706829 0.584914 0.123 Uiso 0.722(10) 1 calc R U P B 1
H10B_9 H 0.885717 0.717796 0.518097 0.123 Uiso 0.722(10) 1 calc R U P B 1
H10C_9 H 1.000004 0.721832 0.542539 0.123 Uiso 0.722(10) 1 calc R U P B 1
C11S_9 C 0.9129(9) 0.6308(5) 0.5234(5) 0.058(3) Uani 0.722(10) 1 d D U P B 1
C12S_9 C 0.8746(13) 0.5874(5) 0.5606(6) 0.063(3) Uani 0.722(10) 1 d D U P B 1
H12S_9 H 0.857992 0.601544 0.599647 0.076 Uiso 0.722(10) 1 calc R U P B 1
C13S_9 C 0.8601(11) 0.5236(5) 0.5417(5) 0.060(3) Uani 0.722(10) 1 d D U P B 1
H13S_9 H 0.832010 0.493816 0.567145 0.072 Uiso 0.722(10) 1 calc R U P B 1
C14S_9 C 0.8869(8) 0.5036(6) 0.4855(5) 0.061(3) Uani 0.722(10) 1 d D U P B 1
H14S_9 H 0.881518 0.460140 0.472787 0.073 Uiso 0.722(10) 1 calc R U P B 1
C15S_9 C 0.9213(12) 0.5469(6) 0.4481(6) 0.070(3) Uani 0.722(10) 1 d D U P B 1
H15S_9 H 0.937608 0.533035 0.408857 0.084 Uiso 0.722(10) 1 calc R U P B 1
C16S_9 C 0.9326(12) 0.6099(6) 0.4665(6) 0.062(3) Uani 0.722(10) 1 d D U P B 1
H16S_9 H 0.954264 0.639201 0.439618 0.075 Uiso 0.722(10) 1 calc R U P B 1
C10T_9 C 0.920(3) 0.5175(15) 0.4138(11) 0.083(8) Uani 0.278(10) 1 d D U P B 2
H10D_9 H 0.867315 0.522056 0.385589 0.124 Uiso 0.278(10) 1 calc R U P B 2
H10E_9 H 0.906307 0.473625 0.421274 0.124 Uiso 0.278(10) 1 calc R U P B 2
H10F_9 H 0.987795 0.529149 0.397265 0.124 Uiso 0.278(10) 1 calc R U P B 2
C11T_9 C 0.918(3) 0.5605(11) 0.4721(11) 0.065(4) Uani 0.278(10) 1 d D U P B 2
C12T_9 C 0.951(4) 0.6243(12) 0.4757(14) 0.069(5) Uani 0.278(10) 1 d D U P B 2
H12T_9 H 0.991753 0.641849 0.445449 0.083 Uiso 0.278(10) 1 calc R U P B 2
C13T_9 C 0.927(3) 0.6633(11) 0.5220(14) 0.072(5) Uani 0.278(10) 1 d D U P B 2
H13T_9 H 0.943954 0.707532 0.521773 0.086 Uiso 0.278(10) 1 calc R U P B 2
C14T_9 C 0.878(2) 0.6384(12) 0.5690(11) 0.071(5) Uani 0.278(10) 1 d D U P B 2
H14T_9 H 0.862213 0.665432 0.601776 0.086 Uiso 0.278(10) 1 calc R U P B 2
C15T_9 C 0.852(4) 0.5742(13) 0.5684(13) 0.065(5) Uani 0.278(10) 1 d D U P B 2
H15T_9 H 0.821489 0.556946 0.601694 0.078 Uiso 0.278(10) 1 calc R U P B 2
C16T_9 C 0.870(3) 0.5351(11) 0.5197(12) 0.064(4) Uani 0.278(10) 1 d D U P B 2
H16T_9 H 0.850400 0.490682 0.518749 0.077 Uiso 0.278(10) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1_1 N3_1 2.082(5) . ?
Cu1_1 O1_3 2.228(4) . ?
Cu1_1 P2_1 2.2596(17) . ?
Cu1_1 P1_1 2.2929(17) . ?
Cu1_1 Cu2_1 2.5209(11) . ?
Cu2_1 N2_1 1.999(5) . ?
Cu2_1 N1_1 2.035(5) . ?
Cu2_1 P3_1 2.2119(18) . ?
P1_1 C11_1 1.829(6) . ?
P1_1 C21_1 1.836(6) . ?
P1_1 C1_1 1.850(6) . ?
N1_1 C1_1 1.331(7) . ?
N1_1 C9_1 1.372(7) . ?
C1_1 C2_1 1.420(8) . ?
C2_1 C3_1 1.419(8) . ?
C2_1 C7_1 1.425(8) . ?
C3_1 C4_1 1.368(8) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.402(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.373(9) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.432(9) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.398(9) . ?
C8_1 C9_1 1.363(8) . ?
C8_1 H8_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C11_1 C12_1 1.390(8) . ?
C11_1 C16_1 1.397(8) . ?
C12_1 C13_1 1.407(9) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.369(9) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.375(10) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.366(9) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C21_1 C22_1 1.382(8) . ?
C21_1 C26_1 1.397(8) . ?
C22_1 C23_1 1.380(9) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.388(10) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.382(10) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.380(9) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
P2_1 C41_1 1.817(6) . ?
P2_1 C51_1 1.832(6) . ?
P2_1 C31_1 1.853(6) . ?
N2_1 C31_1 1.322(7) . ?
N2_1 C39_1 1.363(7) . ?
C31_1 C32_1 1.436(8) . ?
C32_1 C33_1 1.408(8) . ?
C32_1 C37_1 1.433(8) . ?
C33_1 C34_1 1.370(8) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.404(9) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.356(9) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.409(8) . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.415(8) . ?
C38_1 C39_1 1.349(8) . ?
C38_1 H38_1 0.9500 . ?
C39_1 H39_1 0.9500 . ?
C41_1 C42_1 1.382(8) . ?
C41_1 C46_1 1.397(8) . ?
C42_1 C43_1 1.403(9) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.371(9) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.391(9) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.394(8) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C51_1 C52_1 1.386(8) . ?
C51_1 C56_1 1.387(8) . ?
C52_1 C53_1 1.386(9) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.374(9) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.398(9) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.397(9) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
P3_1 C81_1 1.806(6) . ?
P3_1 C61_1 1.835(6) . ?
P3_1 C71_1 1.836(6) . ?
N3_1 C61_1 1.323(7) . ?
N3_1 C69_1 1.373(7) . ?
C61_1 C62_1 1.438(8) . ?
C62_1 C67_1 1.415(8) . ?
C62_1 C63_1 1.426(8) . ?
C63_1 C64_1 1.363(8) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.415(9) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.354(10) . ?
C65_1 H65_1 0.9500 . ?
C66_1 C67_1 1.414(8) . ?
C66_1 H66_1 0.9500 . ?
C67_1 C68_1 1.414(9) . ?
C68_1 C69_1 1.359(9) . ?
C68_1 H68_1 0.9500 . ?
C69_1 H69_1 0.9500 . ?
C71_1 C76_1 1.374(9) . ?
C71_1 C72_1 1.400(9) . ?
C72_1 C73_1 1.386(8) . ?
C72_1 H72_1 0.9500 . ?
C73_1 C74_1 1.368(9) . ?
C73_1 H73_1 0.9500 . ?
C74_1 C75_1 1.367(10) . ?
C74_1 H74_1 0.9500 . ?
C75_1 C76_1 1.387(9) . ?
C75_1 H75_1 0.9500 . ?
C76_1 H76_1 0.9500 . ?
C81_1 C86_1 1.385(9) . ?
C81_1 C82_1 1.401(9) . ?
C82_1 C83_1 1.395(10) . ?
C82_1 H82_1 0.9500 . ?
C83_1 C84_1 1.376(13) . ?
C83_1 H83_1 0.9500 . ?
C84_1 C85_1 1.383(14) . ?
C84_1 H84_1 0.9500 . ?
C85_1 C86_1 1.379(11) . ?
C85_1 H85_1 0.9500 . ?
C86_1 H86_1 0.9500 . ?
Cu1_2 N3_2 2.084(5) . ?
Cu1_2 P2_2 2.2858(17) . ?
Cu1_2 P1_2 2.3026(18) . ?
Cu1_2 O3_5 2.434(5) . ?
Cu1_2 Cu2_2 2.5221(12) . ?
Cu2_2 N2_2 2.002(5) . ?
Cu2_2 N1_2 2.040(5) . ?
Cu2_2 P3_2 2.1911(17) . ?
P1_2 C11_2 1.820(6) . ?
P1_2 C21_2 1.832(6) . ?
P1_2 C1_2 1.841(6) . ?
N1_2 C1_2 1.322(7) . ?
N1_2 C9_2 1.361(8) . ?
C1_2 C2_2 1.452(8) . ?
C2_2 C3_2 1.421(8) . ?
C2_2 C7_2 1.423(8) . ?
C3_2 C4_2 1.358(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.411(9) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.357(9) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.413(9) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.403(9) . ?
C8_2 C9_2 1.350(9) . ?
C8_2 H8_2 0.9500 . ?
C9_2 H9_2 0.9500 . ?
C11_2 C12_2 1.388(8) . ?
C11_2 C16_2 1.399(8) . ?
C12_2 C13_2 1.390(9) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.389(9) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.376(9) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.392(9) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C21_2 C26_2 1.381(8) . ?
C21_2 C22_2 1.396(8) . ?
C22_2 C23_2 1.384(8) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.392(9) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.374(9) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.385(9) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
P2_2 C51_2 1.822(6) . ?
P2_2 C41_2 1.823(6) . ?
P2_2 C31_2 1.855(6) . ?
N2_2 C31_2 1.335(7) . ?
N2_2 C39_2 1.369(8) . ?
C31_2 C32_2 1.425(8) . ?
C32_2 C37_2 1.414(8) . ?
C32_2 C33_2 1.422(8) . ?
C33_2 C34_2 1.372(8) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.425(10) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.355(10) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.418(8) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.399(9) . ?
C38_2 C39_2 1.367(9) . ?
C38_2 H38_2 0.9500 . ?
C39_2 H39_2 0.9500 . ?
C41_2 C42_2 1.378(8) . ?
C41_2 C46_2 1.394(8) . ?
C42_2 C43_2 1.380(8) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.382(9) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.379(9) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.389(8) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C51_2 C56_2 1.387(8) . ?
C51_2 C52_2 1.402(8) . ?
C52_2 C53_2 1.402(8) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.378(9) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.382(9) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.402(9) . ?
C55_2 H55_2 0.9500 . ?
C56_2 H56_2 0.9500 . ?
P3_2 C71_2 1.818(6) . ?
P3_2 C81_2 1.825(7) . ?
P3_2 C61_2 1.827(6) . ?
N3_2 C61_2 1.341(7) . ?
N3_2 C69_2 1.378(8) . ?
C61_2 C62_2 1.424(8) . ?
C62_2 C63_2 1.413(8) . ?
C62_2 C67_2 1.425(9) . ?
C63_2 C64_2 1.370(8) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.412(9) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.345(9) . ?
C65_2 H65_2 0.9500 . ?
C66_2 C67_2 1.422(9) . ?
C66_2 H66_2 0.9500 . ?
C67_2 C68_2 1.383(9) . ?
C68_2 C69_2 1.360(9) . ?
C68_2 H68_2 0.9500 . ?
C69_2 H69_2 0.9500 . ?
C71_2 C72_2 1.379(8) . ?
C71_2 C76_2 1.396(9) . ?
C72_2 C73_2 1.390(9) . ?
C72_2 H72_2 0.9500 . ?
C73_2 C74_2 1.382(9) . ?
C73_2 H73_2 0.9500 . ?
C74_2 C75_2 1.370(9) . ?
C74_2 H74_2 0.9500 . ?
C75_2 C76_2 1.385(9) . ?
C75_2 H75_2 0.9500 . ?
C76_2 H76_2 0.9500 . ?
C81_2 C86_2 1.395(9) . ?
C81_2 C82_2 1.397(9) . ?
C82_2 C83_2 1.396(9) . ?
C82_2 H82_2 0.9500 . ?
C83_2 C84_2 1.371(10) . ?
C83_2 H83_2 0.9500 . ?
C84_2 C85_2 1.403(10) . ?
C84_2 H84_2 0.9500 . ?
C85_2 C86_2 1.383(9) . ?
C85_2 H85_2 0.9500 . ?
C86_2 H86_2 0.9500 . ?
Cl1_3 O4_3 1.408(5) . ?
Cl1_3 O2_3 1.432(5) . ?
Cl1_3 O3_3 1.434(5) . ?
Cl1_3 O1_3 1.463(4) . ?
Cl1_4 O1_4 1.435(4) . ?
Cl1_4 O2_4 1.441(5) . ?
Cl1_4 O3_4 1.442(5) . ?
Cl1_4 O4_4 1.444(4) . ?
Cl1_5 O2_5 1.429(4) . ?
Cl1_5 O4_5 1.429(5) . ?
Cl1_5 O1_5 1.444(5) . ?
Cl1_5 O3_5 1.457(4) . ?
Cl1_6 O3_6 1.407(6) . ?
Cl1_6 O4_6 1.411(6) . ?
Cl1_6 O2_6 1.415(6) . ?
Cl1_6 O1_6 1.435(6) . ?
Cl1A_6 O3A_6 1.415(15) . ?
Cl1A_6 O2A_6 1.416(15) . ?
Cl1A_6 O1A_6 1.416(15) . ?
Cl1A_6 O4A_6 1.428(15) . ?
C10S_7 C11S_7 1.523(10) . ?
C10S_7 H10A_7 0.9800 . ?
C10S_7 H10B_7 0.9800 . ?
C10S_7 H10C_7 0.9800 . ?
C11S_7 C12S_7 1.366(8) . ?
C11S_7 C16S_7 1.383(9) . ?
C12S_7 C13S_7 1.365(9) . ?
C12S_7 H12S_7 0.9500 . ?
C13S_7 C14S_7 1.377(9) . ?
C13S_7 H13S_7 0.9500 . ?
C14S_7 C15S_7 1.373(10) . ?
C14S_7 H14S_7 0.9500 . ?
C15S_7 C16S_7 1.374(10) . ?
C15S_7 H15S_7 0.9500 . ?
C16S_7 H16S_7 0.9500 . ?
C10S_8 C11S_8 1.531(10) . ?
C10S_8 H10A_8 0.9800 . ?
C10S_8 H10B_8 0.9800 . ?
C10S_8 H10C_8 0.9800 . ?
C11S_8 C16S_8 1.359(9) . ?
C11S_8 C12S_8 1.376(9) . ?
C12S_8 C13S_8 1.380(9) . ?
C12S_8 H12S_8 0.9500 . ?
C13S_8 C14S_8 1.402(9) . ?
C13S_8 H13S_8 0.9500 . ?
C14S_8 C15S_8 1.377(9) . ?
C14S_8 H14S_8 0.9500 . ?
C15S_8 C16S_8 1.381(9) . ?
C15S_8 H15S_8 0.9500 . ?
C16S_8 H16S_8 0.9500 . ?
C10S_9 C11S_9 1.511(12) . ?
C10S_9 H10A_9 0.9800 . ?
C10S_9 H10B_9 0.9800 . ?
C10S_9 H10C_9 0.9800 . ?
C11S_9 C16S_9 1.366(11) . ?
C11S_9 C12S_9 1.376(12) . ?
C12S_9 C13S_9 1.383(12) . ?
C12S_9 H12S_9 0.9500 . ?
C13S_9 C14S_9 1.376(12) . ?
C13S_9 H13S_9 0.9500 . ?
C14S_9 C15S_9 1.369(12) . ?
C14S_9 H14S_9 0.9500 . ?
C15S_9 C16S_9 1.368(12) . ?
C15S_9 H15S_9 0.9500 . ?
C16S_9 H16S_9 0.9500 . ?
C10T_9 C11T_9 1.526(13) . ?
C10T_9 H10D_9 0.9800 . ?
C10T_9 H10E_9 0.9800 . ?
C10T_9 H10F_9 0.9800 . ?
C11T_9 C12T_9 1.364(12) . ?
C11T_9 C16T_9 1.385(13) . ?
C12T_9 C13T_9 1.361(13) . ?
C12T_9 H12T_9 0.9500 . ?
C13T_9 C14T_9 1.375(13) . ?
C13T_9 H13T_9 0.9500 . ?
C14T_9 C15T_9 1.374(13) . ?
C14T_9 H14T_9 0.9500 . ?
C15T_9 C16T_9 1.372(13) . ?
C15T_9 H15T_9 0.9500 . ?
C16T_9 H16T_9 0.9500 . ?

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
N3_1 Cu1_1 O1_3 96.97(17) . . ?
N3_1 Cu1_1 P2_1 123.69(14) . . ?
O1_3 Cu1_1 P2_1 100.86(12) . . ?
N3_1 Cu1_1 P1_1 108.24(14) . . ?
O1_3 Cu1_1 P1_1 85.57(12) . . ?
P2_1 Cu1_1 P1_1 125.97(7) . . ?
N3_1 Cu1_1 Cu2_1 94.97(13) . . ?
O1_3 Cu1_1 Cu2_1 163.98(12) . . ?
P2_1 Cu1_1 Cu2_1 81.16(5) . . ?
P1_1 Cu1_1 Cu2_1 80.56(5) . . ?
N2_1 Cu2_1 N1_1 111.42(19) . . ?
N2_1 Cu2_1 P3_1 127.42(15) . . ?
N1_1 Cu2_1 P3_1 118.19(14) . . ?
N2_1 Cu2_1 Cu1_1 98.89(14) . . ?
N1_1 Cu2_1 Cu1_1 103.49(14) . . ?
P3_1 Cu2_1 Cu1_1 86.00(5) . . ?
C11_1 P1_1 C21_1 111.3(3) . . ?
C11_1 P1_1 C1_1 101.6(3) . . ?
C21_1 P1_1 C1_1 103.8(3) . . ?
C11_1 P1_1 Cu1_1 106.99(18) . . ?
C21_1 P1_1 Cu1_1 113.00(19) . . ?
C1_1 P1_1 Cu1_1 119.5(2) . . ?
C1_1 N1_1 C9_1 118.7(5) . . ?
C1_1 N1_1 Cu2_1 121.6(4) . . ?
C9_1 N1_1 Cu2_1 119.6(4) . . ?
N1_1 C1_1 C2_1 123.3(5) . . ?
N1_1 C1_1 P1_1 112.9(4) . . ?
C2_1 C1_1 P1_1 123.7(4) . . ?
C3_1 C2_1 C1_1 124.5(5) . . ?
C3_1 C2_1 C7_1 118.8(5) . . ?
C1_1 C2_1 C7_1 116.6(6) . . ?
C4_1 C3_1 C2_1 120.7(6) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 120.7(7) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C6_1 C5_1 C4_1 120.8(6) . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C7_1 119.9(6) . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C8_1 C7_1 C2_1 118.8(6) . . ?
C8_1 C7_1 C6_1 122.3(6) . . ?
C2_1 C7_1 C6_1 118.9(6) . . ?
C9_1 C8_1 C7_1 120.2(5) . . ?
C9_1 C8_1 H8_1 119.9 . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C8_1 C9_1 N1_1 122.0(6) . . ?
C8_1 C9_1 H9_1 119.0 . . ?
N1_1 C9_1 H9_1 119.0 . . ?
C12_1 C11_1 C16_1 117.1(6) . . ?
C12_1 C11_1 P1_1 118.9(5) . . ?
C16_1 C11_1 P1_1 122.5(5) . . ?
C11_1 C12_1 C13_1 121.2(6) . . ?
C11_1 C12_1 H12_1 119.4 . . ?
C13_1 C12_1 H12_1 119.4 . . ?
C14_1 C13_1 C12_1 119.5(6) . . ?
C14_1 C13_1 H13_1 120.3 . . ?
C12_1 C13_1 H13_1 120.3 . . ?
C13_1 C14_1 C15_1 119.8(6) . . ?
C13_1 C14_1 H14_1 120.1 . . ?
C15_1 C14_1 H14_1 120.1 . . ?
C16_1 C15_1 C14_1 120.8(6) . . ?
C16_1 C15_1 H15_1 119.6 . . ?
C14_1 C15_1 H15_1 119.6 . . ?
C15_1 C16_1 C11_1 121.5(6) . . ?
C15_1 C16_1 H16_1 119.2 . . ?
C11_1 C16_1 H16_1 119.2 . . ?
C22_1 C21_1 C26_1 118.5(6) . . ?
C22_1 C21_1 P1_1 119.4(5) . . ?
C26_1 C21_1 P1_1 121.1(5) . . ?
C23_1 C22_1 C21_1 121.2(6) . . ?
C23_1 C22_1 H22_1 119.4 . . ?
C21_1 C22_1 H22_1 119.4 . . ?
C22_1 C23_1 C24_1 120.3(6) . . ?
C22_1 C23_1 H23_1 119.9 . . ?
C24_1 C23_1 H23_1 119.9 . . ?
C25_1 C24_1 C23_1 118.8(6) . . ?
C25_1 C24_1 H24_1 120.6 . . ?
C23_1 C24_1 H24_1 120.6 . . ?
C26_1 C25_1 C24_1 121.1(6) . . ?
C26_1 C25_1 H25_1 119.5 . . ?
C24_1 C25_1 H25_1 119.5 . . ?
C25_1 C26_1 C21_1 120.2(6) . . ?
C25_1 C26_1 H26_1 119.9 . . ?
C21_1 C26_1 H26_1 119.9 . . ?
C41_1 P2_1 C51_1 104.6(3) . . ?
C41_1 P2_1 C31_1 105.0(3) . . ?
C51_1 P2_1 C31_1 102.9(3) . . ?
C41_1 P2_1 Cu1_1 115.1(2) . . ?
C51_1 P2_1 Cu1_1 112.51(19) . . ?
C31_1 P2_1 Cu1_1 115.40(18) . . ?
C31_1 N2_1 C39_1 120.0(5) . . ?
C31_1 N2_1 Cu2_1 121.6(4) . . ?
C39_1 N2_1 Cu2_1 116.8(4) . . ?
N2_1 C31_1 C32_1 121.7(5) . . ?
N2_1 C31_1 P2_1 112.8(4) . . ?
C32_1 C31_1 P2_1 125.5(4) . . ?
C33_1 C32_1 C37_1 117.7(5) . . ?
C33_1 C32_1 C31_1 124.5(5) . . ?
C37_1 C32_1 C31_1 117.7(5) . . ?
C34_1 C33_1 C32_1 120.3(6) . . ?
C34_1 C33_1 H33_1 119.8 . . ?
C32_1 C33_1 H33_1 119.8 . . ?
C33_1 C34_1 C35_1 121.5(6) . . ?
C33_1 C34_1 H34_1 119.3 . . ?
C35_1 C34_1 H34_1 119.3 . . ?
C36_1 C35_1 C34_1 119.9(6) . . ?
C36_1 C35_1 H35_1 120.0 . . ?
C34_1 C35_1 H35_1 120.0 . . ?
C35_1 C36_1 C37_1 120.4(6) . . ?
C35_1 C36_1 H36_1 119.8 . . ?
C37_1 C36_1 H36_1 119.8 . . ?
C36_1 C37_1 C38_1 122.3(5) . . ?
C36_1 C37_1 C32_1 120.1(5) . . ?
C38_1 C37_1 C32_1 117.5(5) . . ?
C39_1 C38_1 C37_1 120.2(5) . . ?
C39_1 C38_1 H38_1 119.9 . . ?
C37_1 C38_1 H38_1 119.9 . . ?
C38_1 C39_1 N2_1 122.8(6) . . ?
C38_1 C39_1 H39_1 118.6 . . ?
N2_1 C39_1 H39_1 118.6 . . ?
C42_1 C41_1 C46_1 118.9(6) . . ?
C42_1 C41_1 P2_1 117.5(5) . . ?
C46_1 C41_1 P2_1 123.5(4) . . ?
C41_1 C42_1 C43_1 120.9(6) . . ?
C41_1 C42_1 H42_1 119.6 . . ?
C43_1 C42_1 H42_1 119.6 . . ?
C44_1 C43_1 C42_1 119.9(6) . . ?
C44_1 C43_1 H43_1 120.0 . . ?
C42_1 C43_1 H43_1 120.0 . . ?
C43_1 C44_1 C45_1 119.8(6) . . ?
C43_1 C44_1 H44_1 120.1 . . ?
C45_1 C44_1 H44_1 120.1 . . ?
C44_1 C45_1 C46_1 120.3(6) . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C45_1 C46_1 C41_1 120.1(6) . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C41_1 C46_1 H46_1 120.0 . . ?
C52_1 C51_1 C56_1 118.3(6) . . ?
C52_1 C51_1 P2_1 123.8(5) . . ?
C56_1 C51_1 P2_1 117.8(4) . . ?
C51_1 C52_1 C53_1 121.3(6) . . ?
C51_1 C52_1 H52_1 119.4 . . ?
C53_1 C52_1 H52_1 119.4 . . ?
C54_1 C53_1 C52_1 119.9(6) . . ?
C54_1 C53_1 H53_1 120.1 . . ?
C52_1 C53_1 H53_1 120.1 . . ?
C53_1 C54_1 C55_1 120.4(6) . . ?
C53_1 C54_1 H54_1 119.8 . . ?
C55_1 C54_1 H54_1 119.8 . . ?
C56_1 C55_1 C54_1 118.6(6) . . ?
C56_1 C55_1 H55_1 120.7 . . ?
C54_1 C55_1 H55_1 120.7 . . ?
C51_1 C56_1 C55_1 121.4(6) . . ?
C51_1 C56_1 H56_1 119.3 . . ?
C55_1 C56_1 H56_1 119.3 . . ?
C81_1 P3_1 C61_1 106.4(3) . . ?
C81_1 P3_1 C71_1 108.5(3) . . ?
C61_1 P3_1 C71_1 102.2(3) . . ?
C81_1 P3_1 Cu2_1 119.5(2) . . ?
C61_1 P3_1 Cu2_1 114.0(2) . . ?
C71_1 P3_1 Cu2_1 104.61(19) . . ?
C61_1 N3_1 C69_1 120.0(5) . . ?
C61_1 N3_1 Cu1_1 123.0(4) . . ?
C69_1 N3_1 Cu1_1 116.9(4) . . ?
N3_1 C61_1 C62_1 121.0(5) . . ?
N3_1 C61_1 P3_1 114.6(4) . . ?
C62_1 C61_1 P3_1 124.4(4) . . ?
C67_1 C62_1 C63_1 118.0(6) . . ?
C67_1 C62_1 C61_1 118.8(5) . . ?
C63_1 C62_1 C61_1 123.2(5) . . ?
C64_1 C63_1 C62_1 120.8(6) . . ?
C64_1 C63_1 H63_1 119.6 . . ?
C62_1 C63_1 H63_1 119.6 . . ?
C63_1 C64_1 C65_1 120.4(6) . . ?
C63_1 C64_1 H64_1 119.8 . . ?
C65_1 C64_1 H64_1 119.8 . . ?
C66_1 C65_1 C64_1 120.3(6) . . ?
C66_1 C65_1 H65_1 119.9 . . ?
C64_1 C65_1 H65_1 119.9 . . ?
C65_1 C66_1 C67_1 120.7(6) . . ?
C65_1 C66_1 H66_1 119.7 . . ?
C67_1 C66_1 H66_1 119.7 . . ?
C68_1 C67_1 C66_1 122.7(6) . . ?
C68_1 C67_1 C62_1 117.5(6) . . ?
C66_1 C67_1 C62_1 119.8(6) . . ?
C69_1 C68_1 C67_1 120.1(6) . . ?
C69_1 C68_1 H68_1 119.9 . . ?
C67_1 C68_1 H68_1 119.9 . . ?
C68_1 C69_1 N3_1 122.4(6) . . ?
C68_1 C69_1 H69_1 118.8 . . ?
N3_1 C69_1 H69_1 118.8 . . ?
C76_1 C71_1 C72_1 118.0(6) . . ?
C76_1 C71_1 P3_1 125.3(5) . . ?
C72_1 C71_1 P3_1 116.3(4) . . ?
C73_1 C72_1 C71_1 121.4(6) . . ?
C73_1 C72_1 H72_1 119.3 . . ?
C71_1 C72_1 H72_1 119.3 . . ?
C74_1 C73_1 C72_1 119.4(6) . . ?
C74_1 C73_1 H73_1 120.3 . . ?
C72_1 C73_1 H73_1 120.3 . . ?
C75_1 C74_1 C73_1 119.9(6) . . ?
C75_1 C74_1 H74_1 120.0 . . ?
C73_1 C74_1 H74_1 120.0 . . ?
C74_1 C75_1 C76_1 121.1(6) . . ?
C74_1 C75_1 H75_1 119.5 . . ?
C76_1 C75_1 H75_1 119.5 . . ?
C71_1 C76_1 C75_1 120.3(7) . . ?
C71_1 C76_1 H76_1 119.9 . . ?
C75_1 C76_1 H76_1 119.9 . . ?
C86_1 C81_1 C82_1 118.1(6) . . ?
C86_1 C81_1 P3_1 117.5(5) . . ?
C82_1 C81_1 P3_1 124.4(5) . . ?
C83_1 C82_1 C81_1 120.8(7) . . ?
C83_1 C82_1 H82_1 119.6 . . ?
C81_1 C82_1 H82_1 119.6 . . ?
C84_1 C83_1 C82_1 119.4(8) . . ?
C84_1 C83_1 H83_1 120.3 . . ?
C82_1 C83_1 H83_1 120.3 . . ?
C83_1 C84_1 C85_1 120.3(8) . . ?
C83_1 C84_1 H84_1 119.9 . . ?
C85_1 C84_1 H84_1 119.9 . . ?
C86_1 C85_1 C84_1 120.0(9) . . ?
C86_1 C85_1 H85_1 120.0 . . ?
C84_1 C85_1 H85_1 120.0 . . ?
C85_1 C86_1 C81_1 121.2(8) . . ?
C85_1 C86_1 H86_1 119.4 . . ?
C81_1 C86_1 H86_1 119.4 . . ?
N3_2 Cu1_2 P2_2 127.61(16) . . ?
N3_2 Cu1_2 P1_2 106.84(15) . . ?
P2_2 Cu1_2 P1_2 124.09(6) . . ?
N3_2 Cu1_2 O3_5 88.81(17) . . ?
P2_2 Cu1_2 O3_5 84.73(12) . . ?
P1_2 Cu1_2 O3_5 110.51(12) . . ?
N3_2 Cu1_2 Cu2_2 95.12(14) . . ?
P2_2 Cu1_2 Cu2_2 79.18(5) . . ?
P1_2 Cu1_2 Cu2_2 84.90(5) . . ?
O3_5 Cu1_2 Cu2_2 162.29(12) . . ?
N2_2 Cu2_2 N1_2 105.6(2) . . ?
N2_2 Cu2_2 P3_2 137.27(15) . . ?
N1_2 Cu2_2 P3_2 112.18(15) . . ?
N2_2 Cu2_2 Cu1_2 104.00(14) . . ?
N1_2 Cu2_2 Cu1_2 99.61(13) . . ?
P3_2 Cu2_2 Cu1_2 88.97(5) . . ?
C11_2 P1_2 C21_2 107.8(3) . . ?
C11_2 P1_2 C1_2 104.8(3) . . ?
C21_2 P1_2 C1_2 102.3(3) . . ?
C11_2 P1_2 Cu1_2 105.19(19) . . ?
C21_2 P1_2 Cu1_2 119.96(19) . . ?
C1_2 P1_2 Cu1_2 115.7(2) . . ?
C1_2 N1_2 C9_2 119.8(5) . . ?
C1_2 N1_2 Cu2_2 125.1(4) . . ?
C9_2 N1_2 Cu2_2 115.1(4) . . ?
N1_2 C1_2 C2_2 120.9(5) . . ?
N1_2 C1_2 P1_2 114.5(4) . . ?
C2_2 C1_2 P1_2 124.5(4) . . ?
C3_2 C2_2 C7_2 117.9(5) . . ?
C3_2 C2_2 C1_2 124.2(5) . . ?
C7_2 C2_2 C1_2 117.8(5) . . ?
C4_2 C3_2 C2_2 120.7(6) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C3_2 C4_2 C5_2 120.8(6) . . ?
C3_2 C4_2 H4_2 119.6 . . ?
C5_2 C4_2 H4_2 119.6 . . ?
C6_2 C5_2 C4_2 120.4(6) . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C7_2 120.3(6) . . ?
C5_2 C6_2 H6_2 119.9 . . ?
C7_2 C6_2 H6_2 119.9 . . ?
C8_2 C7_2 C6_2 122.1(6) . . ?
C8_2 C7_2 C2_2 118.1(6) . . ?
C6_2 C7_2 C2_2 119.8(6) . . ?
C9_2 C8_2 C7_2 119.7(6) . . ?
C9_2 C8_2 H8_2 120.1 . . ?
C7_2 C8_2 H8_2 120.1 . . ?
C8_2 C9_2 N1_2 123.5(6) . . ?
C8_2 C9_2 H9_2 118.2 . . ?
N1_2 C9_2 H9_2 118.2 . . ?
C12_2 C11_2 C16_2 119.4(5) . . ?
C12_2 C11_2 P1_2 121.2(4) . . ?
C16_2 C11_2 P1_2 118.3(5) . . ?
C11_2 C12_2 C13_2 120.0(6) . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C14_2 C13_2 C12_2 120.1(6) . . ?
C14_2 C13_2 H13_2 119.9 . . ?
C12_2 C13_2 H13_2 119.9 . . ?
C15_2 C14_2 C13_2 120.4(6) . . ?
C15_2 C14_2 H14_2 119.8 . . ?
C13_2 C14_2 H14_2 119.8 . . ?
C14_2 C15_2 C16_2 119.8(6) . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C15_2 C16_2 C11_2 120.3(6) . . ?
C15_2 C16_2 H16_2 119.8 . . ?
C11_2 C16_2 H16_2 119.8 . . ?
C26_2 C21_2 C22_2 119.2(6) . . ?
C26_2 C21_2 P1_2 124.5(5) . . ?
C22_2 C21_2 P1_2 116.2(5) . . ?
C23_2 C22_2 C21_2 120.5(6) . . ?
C23_2 C22_2 H22_2 119.8 . . ?
C21_2 C22_2 H22_2 119.8 . . ?
C22_2 C23_2 C24_2 119.8(6) . . ?
C22_2 C23_2 H23_2 120.1 . . ?
C24_2 C23_2 H23_2 120.1 . . ?
C25_2 C24_2 C23_2 119.3(6) . . ?
C25_2 C24_2 H24_2 120.3 . . ?
C23_2 C24_2 H24_2 120.3 . . ?
C24_2 C25_2 C26_2 121.2(6) . . ?
C24_2 C25_2 H25_2 119.4 . . ?
C26_2 C25_2 H25_2 119.4 . . ?
C21_2 C26_2 C25_2 119.9(6) . . ?
C21_2 C26_2 H26_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C51_2 P2_2 C41_2 107.9(3) . . ?
C51_2 P2_2 C31_2 103.4(3) . . ?
C41_2 P2_2 C31_2 103.6(3) . . ?
C51_2 P2_2 Cu1_2 116.3(2) . . ?
C41_2 P2_2 Cu1_2 106.11(19) . . ?
C31_2 P2_2 Cu1_2 118.44(19) . . ?
C31_2 N2_2 C39_2 119.8(5) . . ?
C31_2 N2_2 Cu2_2 121.5(4) . . ?
C39_2 N2_2 Cu2_2 118.2(4) . . ?
N2_2 C31_2 C32_2 121.6(5) . . ?
N2_2 C31_2 P2_2 111.4(4) . . ?
C32_2 C31_2 P2_2 127.0(4) . . ?
C37_2 C32_2 C33_2 118.4(5) . . ?
C37_2 C32_2 C31_2 118.0(5) . . ?
C33_2 C32_2 C31_2 123.6(5) . . ?
C34_2 C33_2 C32_2 120.7(6) . . ?
C34_2 C33_2 H33_2 119.6 . . ?
C32_2 C33_2 H33_2 119.6 . . ?
C33_2 C34_2 C35_2 120.0(6) . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C36_2 C35_2 C34_2 120.2(6) . . ?
C36_2 C35_2 H35_2 119.9 . . ?
C34_2 C35_2 H35_2 119.9 . . ?
C35_2 C36_2 C37_2 120.8(6) . . ?
C35_2 C36_2 H36_2 119.6 . . ?
C37_2 C36_2 H36_2 119.6 . . ?
C38_2 C37_2 C32_2 118.3(5) . . ?
C38_2 C37_2 C36_2 122.1(6) . . ?
C32_2 C37_2 C36_2 119.6(6) . . ?
C39_2 C38_2 C37_2 120.4(6) . . ?
C39_2 C38_2 H38_2 119.8 . . ?
C37_2 C38_2 H38_2 119.8 . . ?
C38_2 C39_2 N2_2 121.6(6) . . ?
C38_2 C39_2 H39_2 119.2 . . ?
N2_2 C39_2 H39_2 119.2 . . ?
C42_2 C41_2 C46_2 118.8(5) . . ?
C42_2 C41_2 P2_2 118.5(5) . . ?
C46_2 C41_2 P2_2 122.6(5) . . ?
C41_2 C42_2 C43_2 122.3(6) . . ?
C41_2 C42_2 H42_2 118.8 . . ?
C43_2 C42_2 H42_2 118.8 . . ?
C42_2 C43_2 C44_2 118.8(6) . . ?
C42_2 C43_2 H43_2 120.6 . . ?
C44_2 C43_2 H43_2 120.6 . . ?
C45_2 C44_2 C43_2 119.5(6) . . ?
C45_2 C44_2 H44_2 120.2 . . ?
C43_2 C44_2 H44_2 120.2 . . ?
C44_2 C45_2 C46_2 121.7(6) . . ?
C44_2 C45_2 H45_2 119.2 . . ?
C46_2 C45_2 H45_2 119.2 . . ?
C45_2 C46_2 C41_2 118.7(6) . . ?
C45_2 C46_2 H46_2 120.6 . . ?
C41_2 C46_2 H46_2 120.6 . . ?
C56_2 C51_2 C52_2 118.7(6) . . ?
C56_2 C51_2 P2_2 123.7(5) . . ?
C52_2 C51_2 P2_2 117.5(5) . . ?
C53_2 C52_2 C51_2 120.0(6) . . ?
C53_2 C52_2 H52_2 120.0 . . ?
C51_2 C52_2 H52_2 120.0 . . ?
C54_2 C53_2 C52_2 120.4(6) . . ?
C54_2 C53_2 H53_2 119.8 . . ?
C52_2 C53_2 H53_2 119.8 . . ?
C53_2 C54_2 C55_2 120.4(6) . . ?
C53_2 C54_2 H54_2 119.8 . . ?
C55_2 C54_2 H54_2 119.8 . . ?
C54_2 C55_2 C56_2 119.3(6) . . ?
C54_2 C55_2 H55_2 120.3 . . ?
C56_2 C55_2 H55_2 120.3 . . ?
C51_2 C56_2 C55_2 121.2(6) . . ?
C51_2 C56_2 H56_2 119.4 . . ?
C55_2 C56_2 H56_2 119.4 . . ?
C71_2 P3_2 C81_2 108.5(3) . . ?
C71_2 P3_2 C61_2 102.4(3) . . ?
C81_2 P3_2 C61_2 105.0(3) . . ?
C71_2 P3_2 Cu2_2 114.14(19) . . ?
C81_2 P3_2 Cu2_2 110.5(2) . . ?
C61_2 P3_2 Cu2_2 115.56(19) . . ?
C61_2 N3_2 C69_2 117.6(5) . . ?
C61_2 N3_2 Cu1_2 125.8(4) . . ?
C69_2 N3_2 Cu1_2 116.5(4) . . ?
N3_2 C61_2 C62_2 122.4(5) . . ?
N3_2 C61_2 P3_2 114.3(4) . . ?
C62_2 C61_2 P3_2 123.4(4) . . ?
C63_2 C62_2 C61_2 123.9(6) . . ?
C63_2 C62_2 C67_2 118.0(5) . . ?
C61_2 C62_2 C67_2 118.1(5) . . ?
C64_2 C63_2 C62_2 121.1(6) . . ?
C64_2 C63_2 H63_2 119.5 . . ?
C62_2 C63_2 H63_2 119.5 . . ?
C63_2 C64_2 C65_2 120.2(6) . . ?
C63_2 C64_2 H64_2 119.9 . . ?
C65_2 C64_2 H64_2 119.9 . . ?
C66_2 C65_2 C64_2 120.5(6) . . ?
C66_2 C65_2 H65_2 119.7 . . ?
C64_2 C65_2 H65_2 119.7 . . ?
C65_2 C66_2 C67_2 120.8(6) . . ?
C65_2 C66_2 H66_2 119.6 . . ?
C67_2 C66_2 H66_2 119.6 . . ?
C68_2 C67_2 C66_2 122.8(6) . . ?
C68_2 C67_2 C62_2 117.9(6) . . ?
C66_2 C67_2 C62_2 119.3(6) . . ?
C69_2 C68_2 C67_2 120.6(6) . . ?
C69_2 C68_2 H68_2 119.7 . . ?
C67_2 C68_2 H68_2 119.7 . . ?
C68_2 C69_2 N3_2 123.2(6) . . ?
C68_2 C69_2 H69_2 118.4 . . ?
N3_2 C69_2 H69_2 118.4 . . ?
C72_2 C71_2 C76_2 118.4(6) . . ?
C72_2 C71_2 P3_2 126.6(5) . . ?
C76_2 C71_2 P3_2 115.0(5) . . ?
C71_2 C72_2 C73_2 121.4(6) . . ?
C71_2 C72_2 H72_2 119.3 . . ?
C73_2 C72_2 H72_2 119.3 . . ?
C74_2 C73_2 C72_2 118.9(6) . . ?
C74_2 C73_2 H73_2 120.5 . . ?
C72_2 C73_2 H73_2 120.5 . . ?
C75_2 C74_2 C73_2 120.9(6) . . ?
C75_2 C74_2 H74_2 119.5 . . ?
C73_2 C74_2 H74_2 119.5 . . ?
C74_2 C75_2 C76_2 119.7(6) . . ?
C74_2 C75_2 H75_2 120.2 . . ?
C76_2 C75_2 H75_2 120.2 . . ?
C75_2 C76_2 C71_2 120.7(6) . . ?
C75_2 C76_2 H76_2 119.7 . . ?
C71_2 C76_2 H76_2 119.7 . . ?
C86_2 C81_2 C82_2 118.4(6) . . ?
C86_2 C81_2 P3_2 118.5(5) . . ?
C82_2 C81_2 P3_2 122.8(5) . . ?
C83_2 C82_2 C81_2 120.3(6) . . ?
C83_2 C82_2 H82_2 119.9 . . ?
C81_2 C82_2 H82_2 119.9 . . ?
C84_2 C83_2 C82_2 120.8(7) . . ?
C84_2 C83_2 H83_2 119.6 . . ?
C82_2 C83_2 H83_2 119.6 . . ?
C83_2 C84_2 C85_2 119.5(6) . . ?
C83_2 C84_2 H84_2 120.2 . . ?
C85_2 C84_2 H84_2 120.2 . . ?
C86_2 C85_2 C84_2 119.7(6) . . ?
C86_2 C85_2 H85_2 120.1 . . ?
C84_2 C85_2 H85_2 120.1 . . ?
C85_2 C86_2 C81_2 121.2(6) . . ?
C85_2 C86_2 H86_2 119.4 . . ?
C81_2 C86_2 H86_2 119.4 . . ?
O4_3 Cl1_3 O2_3 111.6(3) . . ?
O4_3 Cl1_3 O3_3 110.3(3) . . ?
O2_3 Cl1_3 O3_3 109.9(3) . . ?
O4_3 Cl1_3 O1_3 108.6(3) . . ?
O2_3 Cl1_3 O1_3 108.0(3) . . ?
O3_3 Cl1_3 O1_3 108.3(3) . . ?
Cl1_3 O1_3 Cu1_1 143.4(3) . . ?
O1_4 Cl1_4 O2_4 109.3(3) . . ?
O1_4 Cl1_4 O3_4 110.3(3) . . ?
O2_4 Cl1_4 O3_4 109.5(3) . . ?
O1_4 Cl1_4 O4_4 109.4(3) . . ?
O2_4 Cl1_4 O4_4 109.5(3) . . ?
O3_4 Cl1_4 O4_4 108.9(3) . . ?
O2_5 Cl1_5 O4_5 110.8(3) . . ?
O2_5 Cl1_5 O1_5 109.0(3) . . ?
O4_5 Cl1_5 O1_5 110.0(3) . . ?
O2_5 Cl1_5 O3_5 110.4(3) . . ?
O4_5 Cl1_5 O3_5 107.9(3) . . ?
O1_5 Cl1_5 O3_5 108.6(3) . . ?
Cl1_5 O3_5 Cu1_2 137.6(3) . . ?
O3_6 Cl1_6 O4_6 108.8(5) . . ?
O3_6 Cl1_6 O2_6 109.4(5) . . ?
O4_6 Cl1_6 O2_6 108.6(6) . . ?
O3_6 Cl1_6 O1_6 111.4(6) . . ?
O4_6 Cl1_6 O1_6 108.3(5) . . ?
O2_6 Cl1_6 O1_6 110.3(5) . . ?
O3A_6 Cl1A_6 O2A_6 109(2) . . ?
O3A_6 Cl1A_6 O1A_6 110(2) . . ?
O2A_6 Cl1A_6 O1A_6 110(2) . . ?
O3A_6 Cl1A_6 O4A_6 108.7(19) . . ?
O2A_6 Cl1A_6 O4A_6 109(2) . . ?
O1A_6 Cl1A_6 O4A_6 110(2) . . ?
C11S_7 C10S_7 H10A_7 109.5 . . ?
C11S_7 C10S_7 H10B_7 109.5 . . ?
H10A_7 C10S_7 H10B_7 109.5 . . ?
C11S_7 C10S_7 H10C_7 109.5 . . ?
H10A_7 C10S_7 H10C_7 109.5 . . ?
H10B_7 C10S_7 H10C_7 109.5 . . ?
C12S_7 C11S_7 C16S_7 118.2(7) . . ?
C12S_7 C11S_7 C10S_7 121.1(7) . . ?
C16S_7 C11S_7 C10S_7 120.7(7) . . ?
C13S_7 C12S_7 C11S_7 121.7(7) . . ?
C13S_7 C12S_7 H12S_7 119.1 . . ?
C11S_7 C12S_7 H12S_7 119.1 . . ?
C12S_7 C13S_7 C14S_7 120.1(7) . . ?
C12S_7 C13S_7 H13S_7 120.0 . . ?
C14S_7 C13S_7 H13S_7 120.0 . . ?
C15S_7 C14S_7 C13S_7 119.0(8) . . ?
C15S_7 C14S_7 H14S_7 120.5 . . ?
C13S_7 C14S_7 H14S_7 120.5 . . ?
C14S_7 C15S_7 C16S_7 120.4(8) . . ?
C14S_7 C15S_7 H15S_7 119.8 . . ?
C16S_7 C15S_7 H15S_7 119.8 . . ?
C15S_7 C16S_7 C11S_7 120.6(7) . . ?
C15S_7 C16S_7 H16S_7 119.7 . . ?
C11S_7 C16S_7 H16S_7 119.7 . . ?
C11S_8 C10S_8 H10A_8 109.5 . . ?
C11S_8 C10S_8 H10B_8 109.5 . . ?
H10A_8 C10S_8 H10B_8 109.5 . . ?
C11S_8 C10S_8 H10C_8 109.5 . . ?
H10A_8 C10S_8 H10C_8 109.5 . . ?
H10B_8 C10S_8 H10C_8 109.5 . . ?
C16S_8 C11S_8 C12S_8 117.7(7) . . ?
C16S_8 C11S_8 C10S_8 121.1(7) . . ?
C12S_8 C11S_8 C10S_8 121.2(7) . . ?
C11S_8 C12S_8 C13S_8 122.9(7) . . ?
C11S_8 C12S_8 H12S_8 118.5 . . ?
C13S_8 C12S_8 H12S_8 118.5 . . ?
C12S_8 C13S_8 C14S_8 118.4(7) . . ?
C12S_8 C13S_8 H13S_8 120.8 . . ?
C14S_8 C13S_8 H13S_8 120.8 . . ?
C15S_8 C14S_8 C13S_8 118.6(7) . . ?
C15S_8 C14S_8 H14S_8 120.7 . . ?
C13S_8 C14S_8 H14S_8 120.7 . . ?
C14S_8 C15S_8 C16S_8 120.9(7) . . ?
C14S_8 C15S_8 H15S_8 119.5 . . ?
C16S_8 C15S_8 H15S_8 119.5 . . ?
C11S_8 C16S_8 C15S_8 121.4(7) . . ?
C11S_8 C16S_8 H16S_8 119.3 . . ?
C15S_8 C16S_8 H16S_8 119.3 . . ?
C11S_9 C10S_9 H10A_9 109.5 . . ?
C11S_9 C10S_9 H10B_9 109.5 . . ?
H10A_9 C10S_9 H10B_9 109.5 . . ?
C11S_9 C10S_9 H10C_9 109.5 . . ?
H10A_9 C10S_9 H10C_9 109.5 . . ?
H10B_9 C10S_9 H10C_9 109.5 . . ?
C16S_9 C11S_9 C12S_9 119.1(11) . . ?
C16S_9 C11S_9 C10S_9 120.3(11) . . ?
C12S_9 C11S_9 C10S_9 120.5(11) . . ?
C11S_9 C12S_9 C13S_9 120.8(11) . . ?
C11S_9 C12S_9 H12S_9 119.6 . . ?
C13S_9 C12S_9 H12S_9 119.6 . . ?
C14S_9 C13S_9 C12S_9 119.2(11) . . ?
C14S_9 C13S_9 H13S_9 120.4 . . ?
C12S_9 C13S_9 H13S_9 120.4 . . ?
C15S_9 C14S_9 C13S_9 119.6(11) . . ?
C15S_9 C14S_9 H14S_9 120.2 . . ?
C13S_9 C14S_9 H14S_9 120.2 . . ?
C16S_9 C15S_9 C14S_9 120.8(12) . . ?
C16S_9 C15S_9 H15S_9 119.6 . . ?
C14S_9 C15S_9 H15S_9 119.6 . . ?
C11S_9 C16S_9 C15S_9 120.4(12) . . ?
C11S_9 C16S_9 H16S_9 119.8 . . ?
C15S_9 C16S_9 H16S_9 119.8 . . ?
C11T_9 C10T_9 H10D_9 109.5 . . ?
C11T_9 C10T_9 H10E_9 109.5 . . ?
H10D_9 C10T_9 H10E_9 109.5 . . ?
C11T_9 C10T_9 H10F_9 109.5 . . ?
H10D_9 C10T_9 H10F_9 109.5 . . ?
H10E_9 C10T_9 H10F_9 109.5 . . ?
C12T_9 C11T_9 C16T_9 119.1(13) . . ?
C12T_9 C11T_9 C10T_9 121.0(15) . . ?
C16T_9 C11T_9 C10T_9 119.4(15) . . ?
C13T_9 C12T_9 C11T_9 120.9(15) . . ?
C13T_9 C12T_9 H12T_9 119.5 . . ?
C11T_9 C12T_9 H12T_9 119.5 . . ?
C12T_9 C13T_9 C14T_9 119.9(14) . . ?
C12T_9 C13T_9 H13T_9 120.1 . . ?
C14T_9 C13T_9 H13T_9 120.1 . . ?
C15T_9 C14T_9 C13T_9 119.7(14) . . ?
C15T_9 C14T_9 H14T_9 120.2 . . ?
C13T_9 C14T_9 H14T_9 120.2 . . ?
C16T_9 C15T_9 C14T_9 120.1(14) . . ?
C16T_9 C15T_9 H15T_9 120.0 . . ?
C14T_9 C15T_9 H15T_9 120.0 . . ?
C15T_9 C16T_9 C11T_9 119.8(14) . . ?
C15T_9 C16T_9 H16T_9 120.1 . . ?
C11T_9 C16T_9 H16T_9 120.1 . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.113


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Toluene'
####################################################################### 
# 
# 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_P21001
_database_code_depnum_ccdc_archive 'CCDC 2218761'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_PLAT936_P21001              
;
PROBLEM: The Embedded .res File Includes a DAMP Command .     1000.0 Report
RESPONSE: Due to the many and partially coupled disorders, several 
          parameters keep shifting endlessly back and forward without
          the mild shift limiting restraints introdcued by the DAMP 
          command.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H42 Cu2 N6 O P3, 2(F6 P), 1.303(C H3 O)'
_chemical_formula_sum            'C50.30 H45.91 Cu2 F12 N6 O2.30 P5'
_chemical_formula_weight         1281.23

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'
F F 0.0171 0.0103 '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                   12.4787(2)
_cell_length_b                   21.7573(4)
_cell_length_c                   19.9382(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.6313(8)
_cell_angle_gamma                90
_cell_volume                     5412.95(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9376
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      32.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             2597
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_T_max  0.6053
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            254045
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_full        25.242
_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             18027
_reflns_number_gt                15809
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 Challenging solvent disorder.  Modelled as all methanol.  One MeOH disordered
 over two sites (almost perfectly 50:50), connects to copper atom Cu2.  Around 
 this MeOH is more disordered solvent (MeOH), partially coupled to the disorder 
 of the binding MeOH.

 Both PF6 ions were also modelled as disordered over two positions.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+4.1216P] 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         18027
_refine_ls_number_parameters     918
_refine_ls_number_restraints     3145
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_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 0.79479(2) 0.35086(2) 0.38921(2) 0.01326(2) Uani 1 1 d . . . . .
Cu2 Cu 0.74238(2) 0.23398(2) 0.39134(2) 0.01487(2) Uani 1 1 d D . . . .
P1 P 0.96258(2) 0.31456(2) 0.37727(2) 0.01390(5) Uani 1 1 d . U . . .
P2 P 0.67969(2) 0.36114(2) 0.30475(2) 0.01448(5) Uani 1 1 d . U . . .
P3 P 0.70167(2) 0.27267(2) 0.49204(2) 0.01309(4) Uani 1 1 d . U . . .
N1 N 0.86550(7) 0.21546(4) 0.32487(4) 0.01762(17) Uani 1 1 d . U . . .
N2 N 1.03217(7) 0.24200(4) 0.27398(4) 0.02093(18) Uani 1 1 d . U . . .
N3 N 0.61665(7) 0.24118(4) 0.31844(4) 0.01675(16) Uani 1 1 d . U . . .
N4 N 0.51138(8) 0.30346(5) 0.24444(5) 0.0254(2) Uani 1 1 d . U . . .
N5 N 0.78233(6) 0.38670(4) 0.48128(4) 0.01407(15) Uani 1 1 d . U . . .
N6 N 0.77177(7) 0.35079(4) 0.59395(4) 0.01713(17) Uani 1 1 d . U . . .
C1 C 0.95424(7) 0.25045(5) 0.31792(5) 0.01614(18) Uani 1 1 d . U . . .
C2 C 0.85534(9) 0.16775(5) 0.28256(5) 0.0230(2) Uani 1 1 d . U . . .
H2 H 0.794633 0.141609 0.285746 0.028 Uiso 1 1 calc R U . . .
C3 C 0.93203(10) 0.15590(6) 0.23415(6) 0.0284(2) Uani 1 1 d . U . . .
H3 H 0.923955 0.122726 0.203521 0.034 Uiso 1 1 calc R U . . .
C4 C 1.02015(9) 0.19400(5) 0.23222(6) 0.0265(2) Uani 1 1 d . U . . .
H4 H 1.074277 0.186045 0.200227 0.032 Uiso 1 1 calc R U . . .
C5 C 0.59197(7) 0.29437(5) 0.28767(5) 0.01705(19) Uani 1 1 d . U . . .
C6 C 0.55331(8) 0.19276(5) 0.30342(5) 0.0215(2) Uani 1 1 d . U . . .
H6 H 0.568714 0.153969 0.323161 0.026 Uiso 1 1 calc R U . . .
C7 C 0.46648(9) 0.19804(5) 0.26002(6) 0.0249(2) Uani 1 1 d . U . . .
H7 H 0.421348 0.163948 0.250317 0.030 Uiso 1 1 calc R U . . .
C8 C 0.44824(9) 0.25465(6) 0.23155(6) 0.0279(2) Uani 1 1 d . U . . .
H8 H 0.388961 0.259493 0.201720 0.034 Uiso 1 1 calc R U . . .
C9 C 0.75959(7) 0.34396(4) 0.52790(4) 0.01388(17) Uani 1 1 d . U . . .
C10 C 0.81745(8) 0.44199(5) 0.50306(5) 0.01784(19) Uani 1 1 d . U . . .
H10 H 0.831838 0.473610 0.471549 0.021 Uiso 1 1 calc R U . . .
C11 C 0.83270(8) 0.45304(5) 0.57095(5) 0.0200(2) Uani 1 1 d . U . . .
H11 H 0.857696 0.491686 0.586835 0.024 Uiso 1 1 calc R U . . .
C12 C 0.80999(8) 0.40538(5) 0.61480(5) 0.01881(19) Uani 1 1 d . U . . .
H12 H 0.821940 0.411582 0.661447 0.023 Uiso 1 1 calc R U . . .
C21 C 1.02256(7) 0.27666(5) 0.44977(5) 0.01772(19) Uani 1 1 d . U . . .
C22 C 1.06831(8) 0.21810(5) 0.44592(5) 0.0228(2) Uani 1 1 d . U . . .
H22 H 1.073853 0.198003 0.403806 0.027 Uiso 1 1 calc R U . . .
C23 C 1.10574(9) 0.18933(6) 0.50409(6) 0.0295(3) Uani 1 1 d . U . . .
H23 H 1.137446 0.149713 0.501547 0.035 Uiso 1 1 calc R U . . .
C24 C 1.09679(9) 0.21837(7) 0.56554(6) 0.0317(3) Uani 1 1 d . U . . .
H24 H 1.119476 0.197870 0.605299 0.038 Uiso 1 1 calc R U . . .
C25 C 1.05493(9) 0.27713(6) 0.56929(5) 0.0283(3) Uani 1 1 d . U . . .
H25 H 1.051455 0.297394 0.611412 0.034 Uiso 1 1 calc R U . . .
C26 C 1.01795(8) 0.30666(5) 0.51174(5) 0.0212(2) Uani 1 1 d . U . . .
H26 H 0.989612 0.347094 0.514470 0.025 Uiso 1 1 calc R U . . .
C31 C 1.06252(7) 0.36558(4) 0.34359(5) 0.01575(18) Uani 1 1 d . U . . .
C32 C 1.17225(8) 0.35983(5) 0.35694(5) 0.0210(2) Uani 1 1 d . U . . .
H32 H 1.198337 0.327171 0.384202 0.025 Uiso 1 1 calc R U . . .
C33 C 1.24287(8) 0.40237(5) 0.32994(5) 0.0229(2) Uani 1 1 d . U . . .
H33 H 1.317502 0.399000 0.339127 0.027 Uiso 1 1 calc R U . . .
C34 C 1.20476(8) 0.44972(5) 0.28963(5) 0.0205(2) Uani 1 1 d . U . . .
H34 H 1.253569 0.478639 0.271498 0.025 Uiso 1 1 calc R U . . .
C35 C 1.09616(9) 0.45522(5) 0.27557(5) 0.0213(2) Uani 1 1 d . U . . .
H35 H 1.070591 0.487408 0.247456 0.026 Uiso 1 1 calc R U . . .
C36 C 1.02510(8) 0.41331(5) 0.30293(5) 0.0193(2) Uani 1 1 d . U . . .
H36 H 0.950493 0.417150 0.293907 0.023 Uiso 1 1 calc R U . . .
C41 C 0.58539(8) 0.42438(5) 0.30967(5) 0.01864(19) Uani 1 1 d . U . . .
C42 C 0.56036(8) 0.44588(5) 0.37351(6) 0.0227(2) Uani 1 1 d . U . . .
H42 H 0.592532 0.427402 0.411918 0.027 Uiso 1 1 calc R U . . .
C43 C 0.48855(9) 0.49423(5) 0.38129(7) 0.0282(2) Uani 1 1 d . U . . .
H43 H 0.470312 0.508112 0.424872 0.034 Uiso 1 1 calc R U . . .
C44 C 0.44385(9) 0.52197(5) 0.32508(7) 0.0292(3) Uani 1 1 d . U . . .
H44 H 0.396305 0.555707 0.330215 0.035 Uiso 1 1 calc R U . . .
C45 C 0.46793(9) 0.50091(6) 0.26136(7) 0.0292(3) Uani 1 1 d . U . . .
H45 H 0.436740 0.520178 0.223097 0.035 Uiso 1 1 calc R U . . .
C46 C 0.53764(9) 0.45164(5) 0.25333(6) 0.0249(2) Uani 1 1 d . U . . .
H46 H 0.552741 0.436580 0.209725 0.030 Uiso 1 1 calc R U . . .
C51 C 0.75051(8) 0.36811(5) 0.22573(5) 0.0191(2) Uani 1 1 d . U . . .
C52 C 0.78524(9) 0.31496(6) 0.19316(5) 0.0247(2) Uani 1 1 d . U . . .
H52 H 0.763694 0.275766 0.209108 0.030 Uiso 1 1 calc R U . . .
C53 C 0.85116(10) 0.31908(7) 0.13752(6) 0.0349(3) Uani 1 1 d . U . . .
H53 H 0.874454 0.282828 0.115474 0.042 Uiso 1 1 calc R U . . .
C54 C 0.88265(11) 0.37616(8) 0.11442(7) 0.0434(4) Uani 1 1 d . U . . .
H54 H 0.927128 0.379047 0.076189 0.052 Uiso 1 1 calc R U . . .
C55 C 0.84964(12) 0.42923(8) 0.14679(7) 0.0425(3) Uani 1 1 d . U . . .
H55 H 0.872327 0.468254 0.130967 0.051 Uiso 1 1 calc R U . . .
C56 C 0.78301(10) 0.42548(6) 0.20269(6) 0.0294(3) Uani 1 1 d . U . . .
H56 H 0.760138 0.461819 0.224721 0.035 Uiso 1 1 calc R U . . .
C61 C 0.73076(7) 0.21615(4) 0.55641(5) 0.01570(18) Uani 1 1 d . U . . .
C62 C 0.82666(8) 0.18373(5) 0.55109(5) 0.01875(19) Uani 1 1 d . U . . .
H62 H 0.872734 0.191197 0.514367 0.022 Uiso 1 1 calc R U . . .
C63 C 0.85492(9) 0.14053(5) 0.59944(5) 0.0226(2) Uani 1 1 d . U . . .
H63 H 0.920307 0.118478 0.595813 0.027 Uiso 1 1 calc R U . . .
C64 C 0.78759(9) 0.12962(5) 0.65298(6) 0.0260(2) Uani 1 1 d . U . . .
H64 H 0.807007 0.100029 0.685972 0.031 Uiso 1 1 calc R U . . .
C65 C 0.69178(9) 0.16175(5) 0.65867(6) 0.0267(2) Uani 1 1 d . U . . .
H65 H 0.646077 0.154191 0.695558 0.032 Uiso 1 1 calc R U . . .
C66 C 0.66288(8) 0.20493(5) 0.61037(5) 0.0212(2) Uani 1 1 d . U . . .
H66 H 0.597254 0.226743 0.614017 0.025 Uiso 1 1 calc R U . . .
C71 C 0.55930(7) 0.29059(4) 0.49937(5) 0.01562(18) Uani 1 1 d . U . . .
C72 C 0.48580(8) 0.25013(5) 0.46943(5) 0.0209(2) Uani 1 1 d . U . . .
H72 H 0.510879 0.215045 0.445976 0.025 Uiso 1 1 calc R U . . .
C73 C 0.37610(8) 0.26102(6) 0.47385(6) 0.0252(2) Uani 1 1 d . U . . .
H73 H 0.326646 0.233196 0.453745 0.030 Uiso 1 1 calc R U . . .
C74 C 0.33892(8) 0.31246(6) 0.50758(6) 0.0239(2) Uani 1 1 d . U . . .
H74 H 0.264091 0.319886 0.510413 0.029 Uiso 1 1 calc R U . . .
C75 C 0.41104(9) 0.35303(5) 0.53714(6) 0.0248(2) Uani 1 1 d . U . . .
H75 H 0.385606 0.388331 0.560056 0.030 Uiso 1 1 calc R U . . .
C76 C 0.52066(8) 0.34200(5) 0.53323(6) 0.0211(2) Uani 1 1 d . U . . .
H76 H 0.569687 0.369775 0.553821 0.025 Uiso 1 1 calc R U . . .
O1S O 0.71294(18) 0.13642(9) 0.40441(11) 0.0369(5) Uani 0.49108(6) 1 d D U P A
1
C1S C 0.6582(2) 0.10091(11) 0.44973(13) 0.0376(6) Uani 0.49108(6) 1 d D U P A 1
H1S1 H 0.664766 0.057474 0.437425 0.056 Uiso 0.49108(6) 1 calc R U P A 1
H1S2 H 0.688404 0.107277 0.494772 0.056 Uiso 0.49108(6) 1 calc R U P A 1
H1S3 H 0.582372 0.112681 0.449271 0.056 Uiso 0.49108(6) 1 calc R U P A 1
O1T O 0.72518(16) 0.13564(8) 0.41188(9) 0.0279(4) Uani 0.50892(6) 1 d D U P A 2
C1T C 0.8078(4) 0.09124(19) 0.4095(3) 0.0805(13) Uani 0.50892(6) 1 d D U P A 2
H1T1 H 0.778650 0.050772 0.420797 0.121 Uiso 0.50892(6) 1 calc R U P A 2
H1T2 H 0.837585 0.090040 0.364232 0.121 Uiso 0.50892(6) 1 calc R U P A 2
H1T3 H 0.864452 0.102148 0.441781 0.121 Uiso 0.50892(6) 1 calc R U P A 2
O1U O 0.9233(6) 0.0754(3) 0.4223(4) 0.0584(18) Uani 0.16862(9) 1 d D U P B 1
C1U C 0.9476(12) 0.0223(3) 0.4593(5) 0.078(3) Uani 0.16862(9) 1 d D U P B 1
H1U1 H 1.019874 0.025990 0.478676 0.116 Uiso 0.16862(9) 1 calc R U P B 1
H1U2 H 0.944491 -0.013602 0.429677 0.116 Uiso 0.16862(9) 1 calc R U P B 1
H1U3 H 0.895612 0.017442 0.495363 0.116 Uiso 0.16862(9) 1 calc R U P B 1
O1V O 0.9020(3) 0.07257(16) 0.44582(19) 0.0559(10) Uani 0.32246(9) 1 d D U P C
5
C1V C 0.9192(5) 0.0264(2) 0.3984(3) 0.0650(15) Uani 0.32246(9) 1 d D U P C 5
H1V1 H 0.903654 0.042403 0.353353 0.097 Uiso 0.32246(9) 1 calc R U P C 5
H1V2 H 0.871843 -0.008515 0.407528 0.097 Uiso 0.32246(9) 1 calc R U P C 5
H1V3 H 0.994000 0.012827 0.400921 0.097 Uiso 0.32246(9) 1 calc R U P C 5
O1W O 1.0288(3) -0.00763(19) 0.4361(2) 0.0606(12) Uani 0.303(3) 1 d D U P D 6
C1W C 0.9275(4) 0.0198(3) 0.4356(4) 0.0701(17) Uani 0.303(3) 1 d D U P D 6
H1W1 H 0.907675 0.030496 0.481619 0.105 Uiso 0.303(3) 1 calc R U P D 6
H1W2 H 0.874705 -0.009011 0.416908 0.105 Uiso 0.303(3) 1 calc R U P D 6
H1W3 H 0.929010 0.057095 0.408134 0.105 Uiso 0.303(3) 1 calc R U P D 6
O1X O 0.55696(19) 0.09037(11) 0.47220(12) 0.0311(5) Uani 0.38532(9) 1 d D U P E
2
C1X C 0.5907(3) 0.04549(16) 0.51827(16) 0.0397(8) Uani 0.38532(9) 1 d D U P E 2
H1X1 H 0.649990 0.061723 0.545641 0.060 Uiso 0.38532(9) 1 calc R U P E 2
H1X2 H 0.614849 0.008941 0.494006 0.060 Uiso 0.38532(9) 1 calc R U P E 2
H1X3 H 0.530947 0.034453 0.547374 0.060 Uiso 0.38532(9) 1 calc R U P E 2
O1Y O 0.6276(5) 0.0557(3) 0.4933(3) 0.0269(13) Uani 0.12363(9) 1 d D U P F 3
C1Y C 0.5440(6) 0.0813(5) 0.4557(5) 0.043(2) Uani 0.12363(9) 1 d D U P F 3
H1Y1 H 0.510903 0.114682 0.481151 0.065 Uiso 0.12363(9) 1 calc R U P F 3
H1Y2 H 0.490242 0.049626 0.445859 0.065 Uiso 0.12363(9) 1 calc R U P F 3
H1Y3 H 0.572052 0.097586 0.413529 0.065 Uiso 0.12363(9) 1 calc R U P F 3
P4 P 0.16486(3) 0.43142(2) 0.66080(2) 0.02368(10) Uani 0.7 1 d D U P G 1
F1 F 0.19225(13) 0.42104(7) 0.58394(7) 0.0614(4) Uani 0.7 1 d D U P G 1
F2 F 0.13533(15) 0.44178(7) 0.73732(6) 0.0601(5) Uani 0.7 1 d D U P G 1
F3 F 0.18299(10) 0.35971(5) 0.67529(7) 0.0371(3) Uani 0.7 1 d D U P G 1
F4 F 0.28694(10) 0.44454(6) 0.67750(11) 0.0701(5) Uani 0.7 1 d D U P G 1
F5 F 0.14945(10) 0.50380(5) 0.64688(6) 0.0373(3) Uani 0.7 1 d D U P G 1
F6 F 0.04261(10) 0.41815(8) 0.64414(9) 0.0615(5) Uani 0.7 1 d D U P G 1
P4A P 0.16425(9) 0.42724(5) 0.65636(6) 0.0260(3) Uani 0.3 1 d D U P G 2
F1A F 0.1700(2) 0.41816(12) 0.57764(11) 0.0341(7) Uani 0.3 1 d D U P G 2
F2A F 0.1637(3) 0.43626(12) 0.73551(12) 0.0408(7) Uani 0.3 1 d D U P G 2
F3A F 0.19577(19) 0.35637(9) 0.66672(14) 0.0257(6) Uani 0.3 1 d D U P G 2
F4A F 0.28809(18) 0.44455(12) 0.65730(15) 0.0363(6) Uani 0.3 1 d D U P G 2
F5A F 0.1329(3) 0.49777(11) 0.64538(15) 0.0436(7) Uani 0.3 1 d D U P G 2
F6A F 0.04143(18) 0.40972(14) 0.65554(16) 0.0484(7) Uani 0.3 1 d D U P G 2
P5 P 0.27330(4) 0.08451(2) 0.36477(2) 0.03633(10) Uani 0.8418(7) 1 d D U P H 1
F7 F 0.26323(10) 0.08724(5) 0.28454(5) 0.0467(3) Uani 0.8418(7) 1 d D U P H 1
F8 F 0.28286(13) 0.08201(7) 0.44432(6) 0.0655(4) Uani 0.8418(7) 1 d D U P H 1
F9 F 0.25633(12) 0.01219(5) 0.36164(6) 0.0554(3) Uani 0.8418(7) 1 d D U P H 1
F10 F 0.40052(10) 0.07633(6) 0.35754(7) 0.0633(4) Uani 0.8418(7) 1 d D U P H 1
F11 F 0.28856(10) 0.15707(5) 0.36674(6) 0.0561(3) Uani 0.8418(7) 1 d D U P H 1
F12 F 0.14598(9) 0.09436(6) 0.36970(6) 0.0533(3) Uani 0.8418(7) 1 d D U P H 1
P5A P 0.31022(17) 0.07526(8) 0.37583(10) 0.0305(5) Uani 0.1582(7) 1 d D U P H 2
F7A F 0.3262(4) 0.0777(2) 0.29660(16) 0.0377(11) Uani 0.1582(7) 1 d D U P H 2
F8A F 0.2876(5) 0.0734(3) 0.45474(17) 0.0599(18) Uani 0.1582(7) 1 d D U P H 2
F9A F 0.2242(4) 0.0213(2) 0.3659(3) 0.0604(16) Uani 0.1582(7) 1 d D U P H 2
F10A F 0.3994(3) 0.0259(2) 0.3848(3) 0.0591(15) Uani 0.1582(7) 1 d D U P H 2
F11A F 0.3903(4) 0.1304(2) 0.3869(3) 0.0903(19) Uani 0.1582(7) 1 d D U P H 2
F12A F 0.2135(4) 0.1239(2) 0.3681(3) 0.0790(16) Uani 0.1582(7) 1 d D U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.0020(8) . ?
Cu1 P2 2.2125(3) . ?
Cu1 P1 2.2529(3) . ?
Cu1 Cu2 2.62627(17) . ?
Cu2 N1 2.0794(8) . ?
Cu2 N3 2.1327(8) . ?
Cu2 O1S 2.170(2) . ?
Cu2 O1T 2.1894(17) . ?
Cu2 P3 2.2407(3) . ?
P1 C31 1.8046(10) . ?
P1 C21 1.8182(10) . ?
P1 C1 1.8314(10) . ?
P2 C41 1.8137(10) . ?
P2 C51 1.8212(10) . ?
P2 C5 1.8484(10) . ?
P3 C61 1.8115(10) . ?
P3 C71 1.8263(9) . ?
P3 C9 1.8514(10) . ?
N1 C2 1.3428(13) . ?
N1 C1 1.3521(13) . ?
N2 C1 1.3288(13) . ?
N2 C4 1.3430(14) . ?
N3 C5 1.3439(13) . ?
N3 C6 1.3488(13) . ?
N4 C5 1.3320(13) . ?
N4 C8 1.3454(15) . ?
N5 C9 1.3473(12) . ?
N5 C10 1.3505(12) . ?
N6 C9 1.3323(12) . ?
N6 C12 1.3441(13) . ?
C2 C3 1.3908(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3781(17) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.3839(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.3740(17) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.3859(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.3875(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C21 C22 1.3986(15) . ?
C21 C26 1.3992(14) . ?
C22 C23 1.3940(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.3842(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3893(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.3947(14) . ?
C31 C32 1.3976(13) . ?
C32 C33 1.3905(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.3873(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.3861(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.3879(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.3947(15) . ?
C41 C46 1.3979(15) . ?
C42 C43 1.3917(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.3848(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.3867(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3908(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.3919(16) . ?
C51 C52 1.3976(16) . ?
C52 C53 1.3912(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.4002(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.3941(14) . ?
C61 C66 1.3980(14) . ?
C62 C63 1.3891(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.3861(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.3907(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.3901(15) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.3952(14) . ?
C71 C72 1.4002(14) . ?
C72 C73 1.3930(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.3882(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.3874(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.3918(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1S C1S 1.376(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1T C1T 1.414(4) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
O1U C1U 1.401(7) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
O1V C1V 1.399(5) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
O1W C1W 1.398(5) . ?
C1W H1W1 0.9800 . ?
C1W H1W2 0.9800 . ?
C1W H1W3 0.9800 . ?
O1X C1X 1.402(4) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
O1Y C1Y 1.395(7) . ?
C1Y H1Y1 0.9800 . ?
C1Y H1Y2 0.9800 . ?
C1Y H1Y3 0.9800 . ?
P4 F4 1.5817(13) . ?
P4 F6 1.5842(13) . ?
P4 F2 1.5894(14) . ?
P4 F1 1.5900(14) . ?
P4 F3 1.6024(13) . ?
P4 F5 1.6102(12) . ?
P4A F6A 1.579(2) . ?
P4A F1A 1.584(2) . ?
P4A F2A 1.590(3) . ?
P4A F4A 1.591(3) . ?
P4A F5A 1.598(2) . ?
P4A F3A 1.604(2) . ?
P5 F9 1.5889(11) . ?
P5 F8 1.5903(12) . ?
P5 F11 1.5905(11) . ?
P5 F7 1.6043(11) . ?
P5 F10 1.6056(13) . ?
P5 F12 1.6072(12) . ?
P5A F10A 1.555(4) . ?
P5A F11A 1.576(4) . ?
P5A F7A 1.595(3) . ?
P5A F9A 1.601(4) . ?
P5A F8A 1.602(4) . ?
P5A F12A 1.612(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 P2 127.02(2) . . ?
N5 Cu1 P1 108.37(2) . . ?
P2 Cu1 P1 123.457(10) . . ?
N5 Cu1 Cu2 109.90(2) . . ?
P2 Cu1 Cu2 87.163(8) . . ?
P1 Cu1 Cu2 83.922(8) . . ?
N1 Cu2 N3 97.07(3) . . ?
N1 Cu2 O1S 90.82(7) . . ?
N3 Cu2 O1S 91.69(6) . . ?
N1 Cu2 O1T 90.26(6) . . ?
N3 Cu2 O1T 97.26(6) . . ?
N1 Cu2 P3 145.11(2) . . ?
N3 Cu2 P3 114.25(2) . . ?
O1S Cu2 P3 102.68(6) . . ?
O1T Cu2 P3 100.13(5) . . ?
N1 Cu2 Cu1 89.51(2) . . ?
N3 Cu2 Cu1 95.70(2) . . ?
O1S Cu2 Cu1 172.51(6) . . ?
O1T Cu2 Cu1 166.97(5) . . ?
P3 Cu2 Cu1 73.120(7) . . ?
C31 P1 C21 107.13(4) . . ?
C31 P1 C1 105.23(4) . . ?
C21 P1 C1 100.85(5) . . ?
C31 P1 Cu1 118.07(3) . . ?
C21 P1 Cu1 116.74(3) . . ?
C1 P1 Cu1 106.80(3) . . ?
C41 P2 C51 107.75(5) . . ?
C41 P2 C5 102.88(4) . . ?
C51 P2 C5 101.42(5) . . ?
C41 P2 Cu1 116.85(3) . . ?
C51 P2 Cu1 110.47(3) . . ?
C5 P2 Cu1 116.04(3) . . ?
C61 P3 C71 106.00(4) . . ?
C61 P3 C9 102.75(4) . . ?
C71 P3 C9 99.57(4) . . ?
C61 P3 Cu2 109.52(3) . . ?
C71 P3 Cu2 112.47(3) . . ?
C9 P3 Cu2 124.71(3) . . ?
C2 N1 C1 116.27(9) . . ?
C2 N1 Cu2 119.00(7) . . ?
C1 N1 Cu2 124.61(7) . . ?
C1 N2 C4 116.03(9) . . ?
C5 N3 C6 116.13(9) . . ?
C5 N3 Cu2 122.51(6) . . ?
C6 N3 Cu2 121.26(7) . . ?
C5 N4 C8 116.28(10) . . ?
C9 N5 C10 117.58(8) . . ?
C9 N5 Cu1 112.52(6) . . ?
C10 N5 Cu1 127.85(6) . . ?
C9 N6 C12 116.13(8) . . ?
N2 C1 N1 126.57(9) . . ?
N2 C1 P1 119.64(7) . . ?
N1 C1 P1 113.78(7) . . ?
N1 C2 C3 121.23(10) . . ?
N1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 117.59(10) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
N2 C4 C3 122.29(10) . . ?
N2 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
N4 C5 N3 126.21(9) . . ?
N4 C5 P2 116.35(8) . . ?
N3 C5 P2 117.41(7) . . ?
N3 C6 C7 121.79(10) . . ?
N3 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.24(10) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
N4 C8 C7 122.32(10) . . ?
N4 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N6 C9 N5 125.63(9) . . ?
N6 C9 P3 120.99(7) . . ?
N5 C9 P3 113.33(7) . . ?
N5 C10 C11 120.60(9) . . ?
N5 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.32(9) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N6 C12 C11 122.67(9) . . ?
N6 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C22 C21 C26 119.61(9) . . ?
C22 C21 P1 122.29(8) . . ?
C26 C21 P1 118.04(8) . . ?
C23 C22 C21 119.79(10) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.12(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.25(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.33(11) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.81(11) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C36 C31 C32 119.89(9) . . ?
C36 C31 P1 116.48(7) . . ?
C32 C31 P1 123.62(8) . . ?
C33 C32 C31 119.37(10) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.25(10) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.63(10) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.42(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.43(9) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 119.55(10) . . ?
C42 C41 P2 117.11(8) . . ?
C46 C41 P2 123.34(8) . . ?
C43 C42 C41 120.41(11) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.56(11) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.53(11) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.15(11) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.76(11) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C56 C51 C52 119.71(10) . . ?
C56 C51 P2 120.41(8) . . ?
C52 C51 P2 119.28(8) . . ?
C53 C52 C51 120.42(12) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.73(13) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.37(12) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 120.23(14) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.53(12) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C61 C66 119.87(9) . . ?
C62 C61 P3 117.07(7) . . ?
C66 C61 P3 123.05(7) . . ?
C63 C62 C61 120.07(9) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 119.92(10) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.38(10) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 119.99(10) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 119.76(10) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C76 C71 C72 118.82(9) . . ?
C76 C71 P3 123.47(7) . . ?
C72 C71 P3 117.71(7) . . ?
C73 C72 C71 120.38(10) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.11(10) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 120.01(10) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.98(10) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.70(10) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C1S O1S Cu2 135.55(18) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1T O1T Cu2 126.0(2) . . ?
O1T C1T H1T1 109.5 . . ?
O1T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
O1T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
O1U C1U H1U1 109.5 . . ?
O1U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
O1U C1U H1U3 109.5 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
O1V C1V H1V1 109.5 . . ?
O1V C1V H1V2 109.5 . . ?
H1V1 C1V H1V2 109.5 . . ?
O1V C1V H1V3 109.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
O1W C1W H1W1 109.5 . . ?
O1W C1W H1W2 109.5 . . ?
H1W1 C1W H1W2 109.5 . . ?
O1W C1W H1W3 109.5 . . ?
H1W1 C1W H1W3 109.5 . . ?
H1W2 C1W H1W3 109.5 . . ?
O1X C1X H1X1 109.5 . . ?
O1X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
O1X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
O1Y C1Y H1Y1 109.5 . . ?
O1Y C1Y H1Y2 109.5 . . ?
H1Y1 C1Y H1Y2 109.5 . . ?
O1Y C1Y H1Y3 109.5 . . ?
H1Y1 C1Y H1Y3 109.5 . . ?
H1Y2 C1Y H1Y3 109.5 . . ?
F4 P4 F6 179.89(12) . . ?
F4 P4 F2 90.30(10) . . ?
F6 P4 F2 89.67(9) . . ?
F4 P4 F1 90.68(10) . . ?
F6 P4 F1 89.35(9) . . ?
F2 P4 F1 179.01(10) . . ?
F4 P4 F3 90.23(7) . . ?
F6 P4 F3 89.66(8) . . ?
F2 P4 F3 89.93(8) . . ?
F1 P4 F3 90.23(7) . . ?
F4 P4 F5 88.43(7) . . ?
F6 P4 F5 91.67(8) . . ?
F2 P4 F5 89.91(7) . . ?
F1 P4 F5 89.96(7) . . ?
F3 P4 F5 178.66(7) . . ?
F6A P4A F1A 90.80(17) . . ?
F6A P4A F2A 91.46(17) . . ?
F1A P4A F2A 177.65(18) . . ?
F6A P4A F4A 179.73(19) . . ?
F1A P4A F4A 89.25(16) . . ?
F2A P4A F4A 88.49(17) . . ?
F6A P4A F5A 89.69(17) . . ?
F1A P4A F5A 89.86(15) . . ?
F2A P4A F5A 90.79(15) . . ?
F4A P4A F5A 90.58(16) . . ?
F6A P4A F3A 90.34(15) . . ?
F1A P4A F3A 89.66(15) . . ?
F2A P4A F3A 89.69(15) . . ?
F4A P4A F3A 89.39(14) . . ?
F5A P4A F3A 179.52(17) . . ?
F9 P5 F8 90.79(7) . . ?
F9 P5 F11 178.86(8) . . ?
F8 P5 F11 90.10(7) . . ?
F9 P5 F7 89.34(6) . . ?
F8 P5 F7 179.75(9) . . ?
F11 P5 F7 89.76(6) . . ?
F9 P5 F10 91.04(8) . . ?
F8 P5 F10 91.28(8) . . ?
F11 P5 F10 89.66(7) . . ?
F7 P5 F10 88.92(7) . . ?
F9 P5 F12 90.17(7) . . ?
F8 P5 F12 90.40(8) . . ?
F11 P5 F12 89.10(7) . . ?
F7 P5 F12 89.39(7) . . ?
F10 P5 F12 177.91(8) . . ?
F10A P5A F11A 93.3(3) . . ?
F10A P5A F7A 92.3(3) . . ?
F11A P5A F7A 91.5(3) . . ?
F10A P5A F9A 89.2(3) . . ?
F11A P5A F9A 177.2(3) . . ?
F7A P5A F9A 89.6(3) . . ?
F10A P5A F8A 90.1(3) . . ?
F11A P5A F8A 90.1(3) . . ?
F7A P5A F8A 177.0(3) . . ?
F9A P5A F8A 88.7(3) . . ?
F10A P5A F12A 177.0(3) . . ?
F11A P5A F12A 89.2(3) . . ?
F7A P5A F12A 89.1(3) . . ?
F9A P5A F12A 88.2(3) . . ?
F8A P5A F12A 88.3(3) . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.065


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Methanol'
####################################################################### 
# 
# 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_P21024
_database_code_depnum_ccdc_archive 'CCDC 2218762'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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            'C50 H45 Cu2 F12 N8 O P5'
_chemical_formula_weight         1283.87

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'
F F 0.0171 0.0103 '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                   12.3403(4)
_cell_length_b                   21.7180(7)
_cell_length_c                   19.9719(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.9247(12)
_cell_angle_gamma                90
_cell_volume                     5349.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.89

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_T_max  0.6600
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            268078
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16323
_reflns_number_gt                14477
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 
 
 Low crystal quality (significant packing issues) results in low-quality structure.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+45.6337P] 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         16323
_refine_ls_number_parameters     882
_refine_ls_number_restraints     1444
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.052
_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 0.80803(4) 0.64849(2) 0.38642(2) 0.01237(10) Uani 1 1 d . . . . .
Cu2 Cu 0.73578(4) 0.76282(2) 0.38194(2) 0.01285(10) Uani 1 1 d . . . . .
N3 N 0.6072(3) 0.74462(16) 0.31102(16) 0.0163(6) Uani 1 1 d . . . . .
N4 N 0.5275(3) 0.67970(16) 0.22602(18) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.5995(3) 0.69165(18) 0.27562(18) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.5338(3) 0.7888(2) 0.2956(2) 0.0205(8) Uani 1 1 d . . . . .
H2 H 0.536681 0.826715 0.319255 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4541(3) 0.7800(2) 0.2460(2) 0.0220(8) Uani 1 1 d . . . . .
H3 H 0.401564 0.810909 0.235841 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4538(3) 0.7245(2) 0.2116(2) 0.0226(8) Uani 1 1 d . . . . .
H4 H 0.400556 0.717732 0.176943 0.027 Uiso 1 1 calc R U . . .
P1 P 0.69501(8) 0.62903(4) 0.29944(5) 0.01345(17) Uani 1 1 d D U . . .
C21 C 0.6009(15) 0.5650(7) 0.3063(7) 0.018(2) Uani 0.62(4) 1 d D U P A 1
C22 C 0.5595(16) 0.5325(8) 0.2503(8) 0.023(2) Uani 0.62(4) 1 d D U P A 1
H22 H 0.580950 0.543894 0.206776 0.027 Uiso 0.62(4) 1 calc R U P A 1
C23 C 0.4872(11) 0.4834(6) 0.2577(9) 0.025(2) Uani 0.62(4) 1 d D U P A 1
H23 H 0.460634 0.461245 0.219568 0.030 Uiso 0.62(4) 1 calc R U P A 1
C24 C 0.4549(10) 0.4676(5) 0.3212(9) 0.028(2) Uani 0.62(4) 1 d D U P A 1
H24 H 0.405350 0.434645 0.326389 0.034 Uiso 0.62(4) 1 calc R U P A 1
C25 C 0.4940(9) 0.4993(5) 0.3772(8) 0.025(2) Uani 0.62(4) 1 d D U P A 1
H25 H 0.472010 0.487852 0.420553 0.030 Uiso 0.62(4) 1 calc R U P A 1
C26 C 0.5656(10) 0.5481(6) 0.3693(6) 0.019(2) Uani 0.62(4) 1 d D U P A 1
H26 H 0.591009 0.570412 0.407625 0.023 Uiso 0.62(4) 1 calc R U P A 1
C21A C 0.610(3) 0.5611(11) 0.2967(10) 0.015(3) Uani 0.38(4) 1 d D U P A 2
C22A C 0.568(3) 0.5373(13) 0.2366(10) 0.019(3) Uani 0.38(4) 1 d D U P A 2
H22A H 0.587548 0.554914 0.195245 0.023 Uiso 0.38(4) 1 calc R U P A 2
C23A C 0.496(2) 0.4873(10) 0.2369(12) 0.026(3) Uani 0.38(4) 1 d D U P A 2
H23A H 0.470410 0.469175 0.196112 0.031 Uiso 0.38(4) 1 calc R U P A 2
C24A C 0.4630(16) 0.4648(8) 0.2978(13) 0.024(3) Uani 0.38(4) 1 d D U P A 2
H24A H 0.411422 0.432309 0.298364 0.029 Uiso 0.38(4) 1 calc R U P A 2
C25A C 0.5034(15) 0.4884(9) 0.3579(11) 0.023(3) Uani 0.38(4) 1 d D U P A 2
H25A H 0.480086 0.472073 0.399103 0.027 Uiso 0.38(4) 1 calc R U P A 2
C26A C 0.5785(15) 0.5365(9) 0.3577(10) 0.015(3) Uani 0.38(4) 1 d D U P A 2
H26A H 0.608025 0.552362 0.398749 0.018 Uiso 0.38(4) 1 calc R U P A 2
C31 C 0.7713(13) 0.6116(5) 0.2258(7) 0.019(2) Uani 0.533(14) 1 d D U P A 1
C32 C 0.7986(10) 0.6570(5) 0.1813(5) 0.0221(19) Uani 0.533(14) 1 d D U P A 1
H32 H 0.764819 0.696215 0.183534 0.027 Uiso 0.533(14) 1 calc R U P A 1
C33 C 0.8760(7) 0.6459(5) 0.1326(5) 0.0247(18) Uani 0.533(14) 1 d D U P A 1
H33 H 0.894182 0.676951 0.101422 0.030 Uiso 0.533(14) 1 calc R U P A 1
C34 C 0.9254(7) 0.5884(5) 0.1313(5) 0.028(2) Uani 0.533(14) 1 d D U P A 1
H34 H 0.978038 0.580366 0.098803 0.034 Uiso 0.533(14) 1 calc R U P A 1
C35 C 0.8998(6) 0.5424(5) 0.1762(5) 0.0245(19) Uani 0.533(14) 1 d D U P A 1
H35 H 0.934858 0.503536 0.174502 0.029 Uiso 0.533(14) 1 calc R U P A 1
C36 C 0.8224(8) 0.5535(5) 0.2239(5) 0.0221(18) Uani 0.533(14) 1 d D U P A 1
H36 H 0.804215 0.522322 0.254891 0.027 Uiso 0.533(14) 1 calc R U P A 1
C31A C 0.7757(14) 0.6274(6) 0.2239(7) 0.016(2) Uani 0.467(14) 1 d D U P A 2
C32A C 0.7874(10) 0.6786(6) 0.1826(6) 0.020(2) Uani 0.467(14) 1 d D U P A 2
H32A H 0.748261 0.715237 0.191039 0.024 Uiso 0.467(14) 1 calc R U P A 2
C33A C 0.8569(9) 0.6759(6) 0.1285(5) 0.029(2) Uani 0.467(14) 1 d D U P A 2
H33A H 0.863751 0.710735 0.100098 0.035 Uiso 0.467(14) 1 calc R U P A 2
C34A C 0.9157(8) 0.6230(6) 0.1161(5) 0.029(2) Uani 0.467(14) 1 d D U P A 2
H34A H 0.962414 0.621669 0.079231 0.034 Uiso 0.467(14) 1 calc R U P A 2
C35A C 0.9067(9) 0.5719(6) 0.1573(6) 0.029(2) Uani 0.467(14) 1 d D U P A 2
H35A H 0.947828 0.535847 0.149317 0.035 Uiso 0.467(14) 1 calc R U P A 2
C36A C 0.8364(9) 0.5742(6) 0.2106(6) 0.024(2) Uani 0.467(14) 1 d D U P A 2
H36A H 0.829482 0.539110 0.238542 0.029 Uiso 0.467(14) 1 calc R U P A 2
N5 N 0.8464(3) 0.78402(16) 0.31108(16) 0.0160(6) Uani 1 1 d . . . . .
N6 N 1.0115(3) 0.76172(17) 0.25573(18) 0.0220(7) Uani 1 1 d . . . . .
C5 C 0.9412(3) 0.75325(18) 0.30411(19) 0.0160(7) Uani 1 1 d . . . . .
C6 C 0.8216(4) 0.82657(19) 0.2648(2) 0.0219(8) Uani 1 1 d . . . . .
H6 H 0.755711 0.848926 0.267576 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8906(5) 0.8388(2) 0.2125(2) 0.0302(10) Uani 1 1 d . . . . .
H7 H 0.873321 0.869324 0.179708 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9841(4) 0.8052(2) 0.2103(2) 0.0305(10) Uani 1 1 d . . . . .
H8 H 1.032003 0.812850 0.174999 0.037 Uiso 1 1 calc R U . . .
P2 P 0.96861(7) 0.69588(4) 0.37015(5) 0.01282(17) Uani 1 1 d D . . . .
C41 C 1.0175(3) 0.74491(17) 0.43875(18) 0.0156(7) Uani 1 1 d D . . . .
C42 C 1.0250(3) 0.71913(19) 0.50310(18) 0.0176(7) Uani 1 1 d D . . . .
H42 H 1.002944 0.677743 0.509816 0.021 Uiso 1 1 calc R U . . .
C43 C 1.0647(3) 0.7538(2) 0.5573(2) 0.0209(8) Uani 1 1 d D . . . .
H43 H 1.070017 0.736038 0.600722 0.025 Uiso 1 1 calc R U . . .
C44 C 1.0964(3) 0.8143(2) 0.5476(2) 0.0244(9) Uani 1 1 d D . . . .
H44 H 1.122388 0.838112 0.584701 0.029 Uiso 1 1 calc R U . . .
C45 C 1.0905(4) 0.8403(2) 0.4843(2) 0.0251(9) Uani 1 1 d D . . . .
H45 H 1.113338 0.881610 0.477933 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0508(3) 0.80576(19) 0.4296(2) 0.0204(8) Uani 1 1 d D . . . .
H46 H 1.046551 0.823687 0.386155 0.024 Uiso 1 1 calc R U . . .
C51 C 1.0891(3) 0.65596(18) 0.34436(19) 0.0172(7) Uani 1 1 d D . . . .
C52 C 1.0794(4) 0.59638(19) 0.3198(2) 0.0244(9) Uani 1 1 d D . . . .
H52 H 1.010350 0.577125 0.316218 0.029 Uiso 1 1 calc R U . . .
C53 C 1.1719(5) 0.5649(2) 0.3003(2) 0.0335(12) Uani 1 1 d D . . . .
H53 H 1.165409 0.524581 0.282178 0.040 Uiso 1 1 calc R U . . .
C54 C 1.2725(4) 0.5920(3) 0.3073(2) 0.0384(13) Uani 1 1 d D . . . .
H54 H 1.335259 0.569767 0.295391 0.046 Uiso 1 1 calc R U . . .
C55 C 1.2830(4) 0.6514(3) 0.3316(2) 0.0367(12) Uani 1 1 d D . . . .
H55 H 1.352643 0.669884 0.335990 0.044 Uiso 1 1 calc R U . . .
C56 C 1.1911(3) 0.6842(2) 0.3496(2) 0.0260(9) Uani 1 1 d D . . . .
H56 H 1.197685 0.725414 0.365201 0.031 Uiso 1 1 calc R U . . .
N7 N 0.7922(3) 0.61877(15) 0.48044(15) 0.0140(6) Uani 1 1 d . . . . .
N8 N 0.7611(3) 0.65505(17) 0.59099(17) 0.0200(7) Uani 1 1 d . . . . .
C9 C 0.7604(3) 0.66171(17) 0.52452(18) 0.0133(6) Uani 1 1 d . . . . .
C10 C 0.8228(3) 0.56334(19) 0.5052(2) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.844454 0.531862 0.475420 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8229(4) 0.5519(2) 0.5731(2) 0.0227(8) Uani 1 1 d . . . . .
H11 H 0.842486 0.512615 0.590717 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7936(3) 0.5993(2) 0.6146(2) 0.0219(8) Uani 1 1 d . . . . .
H12 H 0.796322 0.592649 0.661650 0.026 Uiso 1 1 calc R U . . .
P3 P 0.70355(7) 0.73230(4) 0.48549(5) 0.01256(17) Uani 1 1 d D . . . .
C61 C 0.7322(3) 0.79191(17) 0.54749(17) 0.0142(6) Uani 1 1 d D . . . .
C62 C 0.8193(3) 0.83150(18) 0.53708(19) 0.0164(7) Uani 1 1 d D . . . .
H62 H 0.862661 0.825954 0.499114 0.020 Uiso 1 1 calc R U . . .
C63 C 0.8431(3) 0.87913(19) 0.5822(2) 0.0191(7) Uani 1 1 d D . . . .
H63 H 0.902646 0.905778 0.575021 0.023 Uiso 1 1 calc R U . . .
C64 C 0.7793(3) 0.88749(19) 0.6376(2) 0.0202(8) Uani 1 1 d D . . . .
H64 H 0.794615 0.920267 0.667924 0.024 Uiso 1 1 calc R U . . .
C65 C 0.6932(3) 0.8479(2) 0.6485(2) 0.0206(8) Uani 1 1 d D . . . .
H65 H 0.650643 0.853408 0.686848 0.025 Uiso 1 1 calc R U . . .
C66 C 0.6688(3) 0.8002(2) 0.60366(18) 0.0189(7) Uani 1 1 d D . . . .
H66 H 0.609450 0.773550 0.611198 0.023 Uiso 1 1 calc R U . . .
C71 C 0.5588(3) 0.71632(18) 0.49223(18) 0.0161(7) Uani 1 1 d D . . . .
C72 C 0.4865(3) 0.7621(2) 0.4701(2) 0.0209(8) Uani 1 1 d D . . . .
H72 H 0.513365 0.799472 0.452319 0.025 Uiso 1 1 calc R U . . .
C73 C 0.3752(3) 0.7530(2) 0.4740(2) 0.0277(9) Uani 1 1 d D . . . .
H73 H 0.326422 0.784404 0.459139 0.033 Uiso 1 1 calc R U . . .
C74 C 0.3354(3) 0.6986(2) 0.4993(2) 0.0270(9) Uani 1 1 d D . . . .
H74 H 0.259336 0.692995 0.502147 0.032 Uiso 1 1 calc R U . . .
C75 C 0.4057(3) 0.6522(2) 0.5205(2) 0.0221(8) Uani 1 1 d D . . . .
H75 H 0.378154 0.614591 0.537266 0.026 Uiso 1 1 calc R U . . .
C76 C 0.5179(3) 0.66140(19) 0.5168(2) 0.0188(7) Uani 1 1 d D . . . .
H76 H 0.566476 0.629789 0.531355 0.023 Uiso 1 1 calc R U . . .
O1 O 0.6821(2) 0.85801(13) 0.39664(15) 0.0197(6) Uani 1 1 d . . . . .
N1 N 0.7539(3) 0.90010(17) 0.40041(18) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.7261(3) 0.94668(16) 0.43705(18) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.6244(4) 0.9484(2) 0.4722(2) 0.0240(8) Uani 1 1 d . . . . .
H13A H 0.563414 0.948017 0.439481 0.036 Uiso 1 1 calc R U . . .
H13B H 0.621608 0.985972 0.499219 0.036 Uiso 1 1 calc R U . . .
H13C H 0.619940 0.912320 0.501443 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8053(4) 0.9960(2) 0.4460(3) 0.0320(10) Uani 1 1 d . . . . .
H14A H 0.872207 0.984784 0.423868 0.048 Uiso 1 1 calc R U . . .
H14B H 0.821046 1.002391 0.493912 0.048 Uiso 1 1 calc R U . . .
H14C H 0.775995 1.034067 0.426192 0.048 Uiso 1 1 calc R U . . .
P4 P 0.30548(9) 0.92382(5) 0.36227(6) 0.0200(2) Uani 1 1 d D . . . .
F1 F 0.1872(2) 0.94611(19) 0.38279(18) 0.0462(9) Uani 1 1 d D . . . .
F2 F 0.4239(3) 0.90308(17) 0.3428(2) 0.0497(9) Uani 1 1 d D . . . .
F3 F 0.2739(3) 0.93649(18) 0.28520(15) 0.0459(9) Uani 1 1 d D . . . .
F4 F 0.2628(3) 0.85443(15) 0.35450(17) 0.0445(8) Uani 1 1 d D . . . .
F5 F 0.3357(3) 0.91132(16) 0.44007(15) 0.0402(8) Uani 1 1 d D . . . .
F6 F 0.3494(3) 0.99276(13) 0.37092(17) 0.0365(7) Uani 1 1 d D . . . .
P5 P 1.1293(2) 0.58462(16) 0.63055(16) 0.0212(6) Uani 0.533(5) 1 d D U P B 1
F7 F 1.1323(6) 0.5847(3) 0.7108(3) 0.0408(15) Uani 0.533(5) 1 d D U P B 1
F8 F 1.1269(7) 0.5847(3) 0.5505(3) 0.0488(18) Uani 0.533(5) 1 d D U P B 1
F9 F 1.0675(5) 0.5198(3) 0.6298(3) 0.0364(14) Uani 0.533(5) 1 d D U P B 1
F10 F 1.2416(5) 0.5483(3) 0.6318(5) 0.0473(18) Uani 0.533(5) 1 d D U P B 1
F11 F 1.1929(5) 0.6483(3) 0.6311(4) 0.0385(15) Uani 0.533(5) 1 d D U P B 1
F12 F 1.0183(4) 0.6224(3) 0.6294(3) 0.0353(14) Uani 0.533(5) 1 d D U P B 1
P5A P 1.1284(3) 0.56152(19) 0.64079(18) 0.0232(7) Uani 0.467(5) 1 d D U P B 2
F7A F 1.1951(6) 0.5592(3) 0.7112(3) 0.0304(14) Uani 0.467(5) 1 d D U P B 2
F8A F 1.0621(6) 0.5631(4) 0.5698(3) 0.0386(16) Uani 0.467(5) 1 d D U P B 2
F9A F 1.0190(5) 0.5520(4) 0.6797(4) 0.049(2) Uani 0.467(5) 1 d D U P B 2
F10A F 1.1389(6) 0.4878(3) 0.6364(3) 0.0312(14) Uani 0.467(5) 1 d D U P B 2
F11A F 1.2389(6) 0.5678(4) 0.6011(4) 0.0363(16) Uani 0.467(5) 1 d D U P B 2
F12A F 1.1223(9) 0.6351(3) 0.6477(4) 0.055(2) Uani 0.467(5) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 2.001(3) . ?
Cu1 P1 2.2314(10) . ?
Cu1 P2 2.2661(10) . ?
Cu1 Cu2 2.6388(6) . ?
Cu2 N5 2.051(3) . ?
Cu2 N3 2.128(3) . ?
Cu2 O1 2.194(3) . ?
Cu2 P3 2.2205(10) . ?
N3 C2 1.348(5) . ?
N3 C1 1.352(5) . ?
N4 C1 1.333(5) . ?
N4 C4 1.356(5) . ?
C1 P1 1.851(4) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
P1 C21A 1.811(11) . ?
P1 C31 1.813(8) . ?
P1 C21 1.821(8) . ?
P1 C31A 1.836(9) . ?
C21 C26 1.393(9) . ?
C21 C22 1.404(9) . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C22A 1.393(12) . ?
C21A C26A 1.396(11) . ?
C22A C23A 1.400(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.385(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.382(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(11) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31 C32 1.376(10) . ?
C31 C36 1.411(10) . ?
C32 C33 1.407(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C32A 1.394(10) . ?
C31A C36A 1.407(11) . ?
C32A C33A 1.403(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.386(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.388(11) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.397(11) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N5 C6 1.335(5) . ?
N5 C5 1.359(5) . ?
N6 C5 1.333(5) . ?
N6 C8 1.344(6) . ?
C5 P2 1.838(4) . ?
C6 C7 1.396(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
P2 C51 1.811(4) . ?
P2 C41 1.822(4) . ?
C41 C46 1.398(5) . ?
C41 C42 1.402(5) . ?
C42 C43 1.394(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.388(6) . ?
C51 C56 1.401(6) . ?
C52 C53 1.397(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N7 C9 1.350(5) . ?
N7 C10 1.350(5) . ?
N8 C9 1.335(5) . ?
N8 C12 1.356(6) . ?
C9 P3 1.847(4) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
P3 C61 1.818(4) . ?
P3 C71 1.829(4) . ?
C61 C62 1.398(5) . ?
C61 C66 1.401(5) . ?
C62 C63 1.396(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.391(5) . ?
C71 C72 1.398(5) . ?
C72 C73 1.392(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.404(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1 N1 1.274(5) . ?
N1 N2 1.301(5) . ?
N2 C14 1.458(6) . ?
N2 C13 1.458(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
P4 F2 1.591(3) . ?
P4 F3 1.599(3) . ?
P4 F6 1.600(3) . ?
P4 F4 1.602(3) . ?
P4 F1 1.604(3) . ?
P4 F5 1.609(3) . ?
P5 F11 1.589(6) . ?
P5 F10 1.595(6) . ?
P5 F12 1.597(6) . ?
P5 F8 1.599(6) . ?
P5 F9 1.601(6) . ?
P5 F7 1.602(6) . ?
P5A F9A 1.594(7) . ?
P5A F7A 1.605(7) . ?
P5A F12A 1.606(8) . ?
P5A F11A 1.606(7) . ?
P5A F10A 1.609(7) . ?
P5A F8A 1.612(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
N7 Cu1 P1 126.24(10) . . ?
N7 Cu1 P2 113.23(10) . . ?
P1 Cu1 P2 120.07(4) . . ?
N7 Cu1 Cu2 106.97(10) . . ?
P1 Cu1 Cu2 87.14(3) . . ?
P2 Cu1 Cu2 82.17(3) . . ?
N5 Cu2 N3 94.64(13) . . ?
N5 Cu2 O1 95.26(13) . . ?
N3 Cu2 O1 92.43(12) . . ?
N5 Cu2 P3 148.63(10) . . ?
N3 Cu2 P3 114.30(10) . . ?
O1 Cu2 P3 95.30(8) . . ?
N5 Cu2 Cu1 90.16(10) . . ?
N3 Cu2 Cu1 95.24(9) . . ?
O1 Cu2 Cu1 170.23(8) . . ?
P3 Cu2 Cu1 76.01(3) . . ?
C2 N3 C1 116.8(3) . . ?
C2 N3 Cu2 120.0(3) . . ?
C1 N3 Cu2 123.0(2) . . ?
C1 N4 C4 116.3(4) . . ?
N4 C1 N3 126.0(3) . . ?
N4 C1 P1 116.8(3) . . ?
N3 C1 P1 117.2(3) . . ?
N3 C2 C3 121.4(4) . . ?
N3 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
N4 C4 C3 121.9(4) . . ?
N4 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C31 P1 C21 104.5(7) . . ?
C21A P1 C31A 106.9(9) . . ?
C21A P1 C1 103.1(12) . . ?
C31 P1 C1 106.8(5) . . ?
C21 P1 C1 100.3(7) . . ?
C31A P1 C1 99.3(5) . . ?
C21A P1 Cu1 121.6(8) . . ?
C31 P1 Cu1 110.1(6) . . ?
C21 P1 Cu1 118.0(5) . . ?
C31A P1 Cu1 107.5(7) . . ?
C1 P1 Cu1 115.91(13) . . ?
C26 C21 C22 118.1(8) . . ?
C26 C21 P1 119.2(7) . . ?
C22 C21 P1 122.7(8) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.8(8) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 121.3(8) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C22A C21A C26A 120.2(11) . . ?
C22A C21A P1 121.9(12) . . ?
C26A C21A P1 117.6(11) . . ?
C21A C22A C23A 120.1(12) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C24A C23A C22A 118.9(12) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C25A C24A C23A 121.5(11) . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C26A 119.7(11) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 119.4(11) . . ?
C21A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C32 C31 C36 120.3(8) . . ?
C32 C31 P1 121.2(7) . . ?
C36 C31 P1 116.9(7) . . ?
C31 C32 C33 120.6(8) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 118.3(8) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 121.7(8) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 119.4(8) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C32A C31A C36A 118.5(8) . . ?
C32A C31A P1 122.8(8) . . ?
C36A C31A P1 118.5(8) . . ?
C31A C32A C33A 120.1(9) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C34A C33A C32A 120.6(9) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C33A C34A C35A 120.3(9) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A C36A 119.2(9) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
C35A C36A C31A 121.4(10) . . ?
C35A C36A H36A 119.3 . . ?
C31A C36A H36A 119.3 . . ?
C6 N5 C5 116.6(3) . . ?
C6 N5 Cu2 119.4(3) . . ?
C5 N5 Cu2 123.8(3) . . ?
C5 N6 C8 115.5(4) . . ?
N6 C5 N5 126.2(4) . . ?
N6 C5 P2 120.3(3) . . ?
N5 C5 P2 113.5(3) . . ?
N5 C6 C7 121.3(4) . . ?
N5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
N6 C8 C7 123.2(4) . . ?
N6 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C51 P2 C41 103.84(18) . . ?
C51 P2 C5 104.69(18) . . ?
C41 P2 C5 101.06(17) . . ?
C51 P2 Cu1 123.62(14) . . ?
C41 P2 Cu1 115.27(12) . . ?
C5 P2 Cu1 105.67(13) . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 P2 123.0(3) . . ?
C42 C41 P2 117.8(3) . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.0(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 C56 120.1(4) . . ?
C52 C51 P2 119.0(3) . . ?
C56 C51 P2 120.9(3) . . ?
C51 C52 C53 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 120.0(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 119.5(5) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C9 N7 C10 117.5(3) . . ?
C9 N7 Cu1 115.4(2) . . ?
C10 N7 Cu1 126.6(3) . . ?
C9 N8 C12 115.8(4) . . ?
N8 C9 N7 125.6(3) . . ?
N8 C9 P3 119.9(3) . . ?
N7 C9 P3 114.4(3) . . ?
N7 C10 C11 120.8(4) . . ?
N7 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
N8 C12 C11 122.6(4) . . ?
N8 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C61 P3 C71 104.64(17) . . ?
C61 P3 C9 103.96(17) . . ?
C71 P3 C9 99.76(17) . . ?
C61 P3 Cu2 112.65(12) . . ?
C71 P3 Cu2 109.34(12) . . ?
C9 P3 Cu2 124.29(12) . . ?
C62 C61 C66 119.5(3) . . ?
C62 C61 P3 118.0(3) . . ?
C66 C61 P3 122.5(3) . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.7(4) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C76 C71 C72 119.1(4) . . ?
C76 C71 P3 123.7(3) . . ?
C72 C71 P3 117.2(3) . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.3(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.4(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 119.3(4) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C71 C76 C75 120.7(4) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
N1 O1 Cu2 118.2(2) . . ?
O1 N1 N2 113.3(3) . . ?
N1 N2 C14 116.9(4) . . ?
N1 N2 C13 122.5(4) . . ?
C14 N2 C13 120.4(4) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 P4 F3 90.5(2) . . ?
F2 P4 F6 88.90(19) . . ?
F3 P4 F6 90.78(19) . . ?
F2 P4 F4 90.7(2) . . ?
F3 P4 F4 90.00(19) . . ?
F6 P4 F4 179.1(2) . . ?
F2 P4 F1 178.7(2) . . ?
F3 P4 F1 90.0(2) . . ?
F6 P4 F1 89.9(2) . . ?
F4 P4 F1 90.6(2) . . ?
F2 P4 F5 90.2(2) . . ?
F3 P4 F5 179.3(2) . . ?
F6 P4 F5 89.25(18) . . ?
F4 P4 F5 89.97(18) . . ?
F1 P4 F5 89.28(19) . . ?
F11 P5 F10 90.1(4) . . ?
F11 P5 F12 88.7(3) . . ?
F10 P5 F12 178.7(4) . . ?
F11 P5 F8 89.9(4) . . ?
F10 P5 F8 90.2(4) . . ?
F12 P5 F8 89.9(4) . . ?
F11 P5 F9 178.8(4) . . ?
F10 P5 F9 88.7(4) . . ?
F12 P5 F9 92.5(4) . . ?
F8 P5 F9 89.9(4) . . ?
F11 P5 F7 89.8(4) . . ?
F10 P5 F7 89.7(4) . . ?
F12 P5 F7 90.3(4) . . ?
F8 P5 F7 179.7(5) . . ?
F9 P5 F7 90.3(4) . . ?
F9A P5A F7A 89.2(4) . . ?
F9A P5A F12A 92.5(6) . . ?
F7A P5A F12A 88.9(4) . . ?
F9A P5A F11A 177.3(6) . . ?
F7A P5A F11A 90.9(4) . . ?
F12A P5A F11A 90.1(5) . . ?
F9A P5A F10A 88.2(5) . . ?
F7A P5A F10A 88.7(4) . . ?
F12A P5A F10A 177.4(5) . . ?
F11A P5A F10A 89.2(4) . . ?
F9A P5A F8A 91.1(4) . . ?
F7A P5A F8A 179.3(5) . . ?
F12A P5A F8A 91.8(5) . . ?
F11A P5A F8A 88.7(4) . . ?
F10A P5A F8A 90.7(4) . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.139


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Hexanes'
####################################################################### 
# 
# 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_P22026
_database_code_depnum_ccdc_archive 'CCDC 2218759'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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            'C65 H51 Cu2 F12 N4 P5'
_chemical_formula_weight         1398.02

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'
F F 0.0171 0.0103 '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                   16.2335(12)
_cell_length_b                   15.8978(11)
_cell_length_c                   22.7583(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.055(3)
_cell_angle_gamma                90
_cell_volume                     5873.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.40

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             2840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            210392
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.540
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_full        25.242
_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             19561
_reflns_number_gt                15180
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 One PF6 ion refined as disordered over two positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+8.4792P] 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         19561
_refine_ls_number_parameters     858
_refine_ls_number_restraints     1173
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_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 0.64033(2) 0.25330(2) 0.44276(2) 0.01465(5) Uani 1 1 d . . . . .
Cu2 Cu 0.77696(2) 0.25052(2) 0.51456(2) 0.01647(5) Uani 1 1 d . . . . .
P1 P 0.59341(3) 0.20924(3) 0.53360(2) 0.01566(9) Uani 1 1 d . . . . .
N1 N 0.71538(10) 0.29333(10) 0.58585(7) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.63461(12) 0.27801(12) 0.59132(9) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.58543(13) 0.31272(13) 0.63589(9) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.528670 0.298727 0.638675 0.027 Uiso 1 1 calc R U . . .
C3 C 0.62067(14) 0.36714(14) 0.67533(10) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.587992 0.392671 0.704989 0.032 Uiso 1 1 calc R U . . .
C4 C 0.70546(13) 0.38504(13) 0.67170(9) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.74537(15) 0.44150(15) 0.71032(10) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.714243 0.470492 0.739264 0.035 Uiso 1 1 calc R U . . .
C6 C 0.82843(15) 0.45477(15) 0.70638(10) 0.0305(5) Uani 1 1 d . . . . .
H6 H 0.854626 0.493171 0.732354 0.037 Uiso 1 1 calc R U . . .
C7 C 0.87517(14) 0.41160(14) 0.66391(10) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.933189 0.419199 0.662692 0.032 Uiso 1 1 calc R U . . .
C8 C 0.83811(13) 0.35873(13) 0.62424(9) 0.0224(4) Uani 1 1 d . . . . .
H8 H 0.870152 0.331486 0.594974 0.027 Uiso 1 1 calc R U . . .
C9 C 0.75243(12) 0.34486(12) 0.62698(9) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.48199(12) 0.21269(12) 0.54473(9) 0.0176(3) Uani 1 1 d . . . . .
C12 C 0.43414(12) 0.26320(12) 0.50811(9) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.459621 0.295790 0.478227 0.024 Uiso 1 1 calc R U . . .
C13 C 0.34890(13) 0.26594(13) 0.51527(11) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.316407 0.300096 0.490029 0.030 Uiso 1 1 calc R U . . .
C14 C 0.31131(13) 0.21899(14) 0.55912(11) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.253230 0.221257 0.563939 0.032 Uiso 1 1 calc R U . . .
C15 C 0.35863(13) 0.16862(14) 0.59602(10) 0.0251(4) Uani 1 1 d . . . . .
H15 H 0.332897 0.136721 0.626151 0.030 Uiso 1 1 calc R U . . .
C16 C 0.44372(13) 0.16498(13) 0.58877(9) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.475927 0.130088 0.613706 0.026 Uiso 1 1 calc R U . . .
C21 C 0.62147(12) 0.10497(12) 0.56145(9) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.66154(13) 0.09313(13) 0.61497(9) 0.0231(4) Uani 1 1 d . . . . .
H22 H 0.673666 0.140113 0.639273 0.028 Uiso 1 1 calc R U . . .
C23 C 0.68390(14) 0.01235(14) 0.63293(10) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.711597 0.004741 0.669335 0.033 Uiso 1 1 calc R U . . .
C24 C 0.66606(15) -0.05685(14) 0.59816(11) 0.0293(5) Uani 1 1 d . . . . .
H24 H 0.681919 -0.111643 0.610397 0.035 Uiso 1 1 calc R U . . .
C25 C 0.62482(16) -0.04548(13) 0.54529(11) 0.0294(5) Uani 1 1 d . . . . .
H25 H 0.611470 -0.092770 0.521608 0.035 Uiso 1 1 calc R U . . .
C26 C 0.60294(14) 0.03503(13) 0.52682(9) 0.0234(4) Uani 1 1 d . . . . .
H26 H 0.575207 0.042376 0.490407 0.028 Uiso 1 1 calc R U . . .
P2 P 0.68750(3) 0.39066(3) 0.44222(2) 0.01545(9) Uani 1 1 d . . . . .
N2 N 0.84030(10) 0.33856(10) 0.46746(7) 0.0168(3) Uani 1 1 d . . . . .
C31 C 0.80014(12) 0.39693(12) 0.43631(8) 0.0169(3) Uani 1 1 d . . . . .
C32 C 0.84020(12) 0.46155(13) 0.40490(9) 0.0210(4) Uani 1 1 d . . . . .
H32 H 0.809277 0.501133 0.382718 0.025 Uiso 1 1 calc R U . . .
C33 C 0.92459(13) 0.46632(14) 0.40691(10) 0.0248(4) Uani 1 1 d . . . . .
H33 H 0.952493 0.510032 0.386596 0.030 Uiso 1 1 calc R U . . .
C34 C 0.96982(12) 0.40624(13) 0.43918(9) 0.0213(4) Uani 1 1 d . . . . .
C35 C 1.05651(13) 0.40707(15) 0.44291(11) 0.0297(5) Uani 1 1 d . . . . .
H35 H 1.086831 0.449752 0.423285 0.036 Uiso 1 1 calc R U . . .
C36 C 1.09729(14) 0.34694(16) 0.47455(12) 0.0322(5) Uani 1 1 d . . . . .
H36 H 1.155702 0.348156 0.476936 0.039 Uiso 1 1 calc R U . . .
C37 C 1.05287(13) 0.28313(15) 0.50363(11) 0.0276(4) Uani 1 1 d . . . . .
H37 H 1.081728 0.241473 0.525371 0.033 Uiso 1 1 calc R U . . .
C38 C 0.96895(13) 0.28049(13) 0.50094(10) 0.0226(4) Uani 1 1 d . . . . .
H38 H 0.939877 0.237073 0.520726 0.027 Uiso 1 1 calc R U . . .
C39 C 0.92507(12) 0.34202(12) 0.46886(8) 0.0175(3) Uani 1 1 d . . . . .
C41 C 0.67003(12) 0.45660(11) 0.50702(9) 0.0180(3) Uani 1 1 d . . . . .
C42 C 0.73203(13) 0.50439(12) 0.53353(9) 0.0204(4) Uani 1 1 d . . . . .
H42 H 0.786881 0.501020 0.519212 0.025 Uiso 1 1 calc R U . . .
C43 C 0.71401(14) 0.55692(13) 0.58075(10) 0.0241(4) Uani 1 1 d . . . . .
H43 H 0.756626 0.588758 0.598776 0.029 Uiso 1 1 calc R U . . .
C44 C 0.63379(14) 0.56281(14) 0.60154(10) 0.0258(4) Uani 1 1 d . . . . .
H44 H 0.621382 0.599445 0.633301 0.031 Uiso 1 1 calc R U . . .
C45 C 0.57194(14) 0.51529(14) 0.57597(10) 0.0259(4) Uani 1 1 d . . . . .
H45 H 0.517102 0.519258 0.590242 0.031 Uiso 1 1 calc R U . . .
C46 C 0.59009(12) 0.46147(13) 0.52915(9) 0.0210(4) Uani 1 1 d . . . . .
H46 H 0.547712 0.428017 0.512312 0.025 Uiso 1 1 calc R U . . .
C51 C 0.65284(11) 0.45907(12) 0.38253(9) 0.0180(3) Uani 1 1 d . . . . .
C52 C 0.64855(13) 0.54696(12) 0.38954(10) 0.0218(4) Uani 1 1 d . . . . .
H52 H 0.662592 0.571693 0.426207 0.026 Uiso 1 1 calc R U . . .
C53 C 0.62386(13) 0.59754(13) 0.34306(10) 0.0243(4) Uani 1 1 d . . . . .
H53 H 0.622201 0.656889 0.347807 0.029 Uiso 1 1 calc R U . . .
C54 C 0.60163(13) 0.56205(14) 0.28983(10) 0.0247(4) Uani 1 1 d . . . . .
H54 H 0.583675 0.596861 0.258399 0.030 Uiso 1 1 calc R U . . .
C55 C 0.60566(14) 0.47506(14) 0.28245(10) 0.0256(4) Uani 1 1 d . . . . .
H55 H 0.590546 0.450665 0.245888 0.031 Uiso 1 1 calc R U . . .
C56 C 0.63170(12) 0.42396(12) 0.32838(9) 0.0203(4) Uani 1 1 d . . . . .
H56 H 0.635135 0.364821 0.322895 0.024 Uiso 1 1 calc R U . . .
P3 P 0.72822(3) 0.15658(3) 0.40002(2) 0.01532(9) Uani 1 1 d . . . . .
N3 N 0.80350(10) 0.12710(10) 0.50307(7) 0.0175(3) Uani 1 1 d . . . . .
C61 C 0.78255(12) 0.08895(12) 0.45292(9) 0.0174(3) Uani 1 1 d . . . . .
C62 C 0.80316(14) 0.00451(13) 0.44009(10) 0.0236(4) Uani 1 1 d . . . . .
H62 H 0.787510 -0.020239 0.403760 0.028 Uiso 1 1 calc R U . . .
C63 C 0.84603(16) -0.04083(14) 0.48098(11) 0.0302(5) Uani 1 1 d . . . . .
H63 H 0.860972 -0.097443 0.472934 0.036 Uiso 1 1 calc R U . . .
C64 C 0.86814(15) -0.00388(14) 0.53500(11) 0.0285(5) Uani 1 1 d . . . . .
C65 C 0.9100(2) -0.04835(17) 0.58006(13) 0.0443(7) Uani 1 1 d . . . . .
H65 H 0.924341 -0.105699 0.574269 0.053 Uiso 1 1 calc R U . . .
C66 C 0.9300(2) -0.00958(18) 0.63160(13) 0.0488(8) Uani 1 1 d . . . . .
H66 H 0.958235 -0.040054 0.661351 0.059 Uiso 1 1 calc R U . . .
C67 C 0.90905(18) 0.07536(16) 0.64102(12) 0.0376(6) Uani 1 1 d . . . . .
H67 H 0.923937 0.101992 0.676858 0.045 Uiso 1 1 calc R U . . .
C68 C 0.86735(14) 0.11982(14) 0.59887(10) 0.0261(4) Uani 1 1 d . . . . .
H68 H 0.852646 0.176766 0.605950 0.031 Uiso 1 1 calc R U . . .
C69 C 0.84605(13) 0.08140(12) 0.54481(9) 0.0207(4) Uani 1 1 d . . . . .
C71 C 0.81411(12) 0.19586(11) 0.35580(9) 0.0175(3) Uani 1 1 d . . . . .
C72 C 0.89644(12) 0.18602(13) 0.37256(9) 0.0212(4) Uani 1 1 d . . . . .
H72 H 0.909736 0.155335 0.407110 0.025 Uiso 1 1 calc R U . . .
C73 C 0.95909(13) 0.22125(14) 0.33857(10) 0.0235(4) Uani 1 1 d . . . . .
H73 H 1.014892 0.215671 0.350562 0.028 Uiso 1 1 calc R U . . .
C74 C 0.94017(13) 0.26427(13) 0.28746(10) 0.0235(4) Uani 1 1 d . . . . .
H74 H 0.982988 0.287817 0.264275 0.028 Uiso 1 1 calc R U . . .
C75 C 0.85849(14) 0.27307(13) 0.27002(10) 0.0234(4) Uani 1 1 d . . . . .
H75 H 0.845636 0.301796 0.234574 0.028 Uiso 1 1 calc R U . . .
C76 C 0.79544(13) 0.23977(12) 0.30448(9) 0.0203(4) Uani 1 1 d . . . . .
H76 H 0.739628 0.247035 0.292951 0.024 Uiso 1 1 calc R U . . .
C81 C 0.67578(12) 0.08328(11) 0.35066(8) 0.0172(3) Uani 1 1 d . . . . .
C82 C 0.59242(12) 0.06593(12) 0.36002(9) 0.0192(4) Uani 1 1 d . . . . .
H82 H 0.565247 0.089047 0.393256 0.023 Uiso 1 1 calc R U . . .
C83 C 0.54885(13) 0.01509(13) 0.32108(10) 0.0244(4) Uani 1 1 d . . . . .
H83 H 0.492035 0.004236 0.327559 0.029 Uiso 1 1 calc R U . . .
C84 C 0.58828(15) -0.01971(13) 0.27286(10) 0.0268(4) Uani 1 1 d . . . . .
H84 H 0.558304 -0.053594 0.245912 0.032 Uiso 1 1 calc R U . . .
C85 C 0.67160(15) -0.00497(14) 0.26400(10) 0.0263(4) Uani 1 1 d . . . . .
H85 H 0.699029 -0.030351 0.231690 0.032 Uiso 1 1 calc R U . . .
C86 C 0.71511(13) 0.04687(13) 0.30229(9) 0.0220(4) Uani 1 1 d . . . . .
H86 H 0.771885 0.057600 0.295538 0.026 Uiso 1 1 calc R U . . .
N4 N 0.54461(11) 0.25492(10) 0.38461(8) 0.0205(3) Uani 1 1 d . . . . .
C91 C 0.50113(13) 0.24435(13) 0.34643(10) 0.0237(4) Uani 1 1 d . . . . .
C92 C 0.44422(15) 0.22849(19) 0.29822(12) 0.0368(6) Uani 1 1 d . . . . .
H92A H 0.469808 0.190013 0.269980 0.055 Uiso 1 1 calc R U . . .
H92B H 0.430905 0.281672 0.278614 0.055 Uiso 1 1 calc R U . . .
H92C H 0.393633 0.203119 0.313615 0.055 Uiso 1 1 calc R U . . .
P4 P 0.70555(4) 0.21527(4) 0.79464(3) 0.03283(14) Uani 1 1 d D . . . .
F1 F 0.75950(12) 0.13164(12) 0.78799(9) 0.0558(5) Uani 1 1 d D . . . .
F2 F 0.65291(11) 0.29895(11) 0.80147(8) 0.0490(4) Uani 1 1 d D . . . .
F3 F 0.65020(13) 0.18818(15) 0.73958(9) 0.0643(6) Uani 1 1 d D . . . .
F4 F 0.64350(11) 0.16654(12) 0.83647(8) 0.0511(5) Uani 1 1 d D . . . .
F5 F 0.76064(12) 0.24041(12) 0.85058(8) 0.0513(4) Uani 1 1 d D . . . .
F6 F 0.76804(11) 0.26103(13) 0.75166(9) 0.0600(6) Uani 1 1 d D . . . .
P5 P 0.6141(4) 0.2547(4) 0.1731(3) 0.0310(7) Uani 0.551(11) 1 d D U P A 1
F7 F 0.6159(3) 0.1983(5) 0.2307(3) 0.0625(18) Uani 0.551(11) 1 d D U P A 1
F8 F 0.6128(7) 0.3168(6) 0.1177(4) 0.0443(18) Uani 0.551(11) 1 d D U P A 1
F9 F 0.6717(6) 0.1932(4) 0.1406(5) 0.113(4) Uani 0.551(11) 1 d D U P A 1
F10 F 0.5346(5) 0.2089(6) 0.1511(4) 0.069(2) Uani 0.551(11) 1 d D U P A 1
F11 F 0.5557(3) 0.3187(3) 0.2077(3) 0.0513(13) Uani 0.551(11) 1 d D U P A 1
F12 F 0.6915(3) 0.3069(5) 0.1962(3) 0.0648(18) Uani 0.551(11) 1 d D U P A 1
P5A P 0.6147(5) 0.2409(5) 0.1669(3) 0.0351(11) Uani 0.449(11) 1 d D U P A 2
F7A F 0.5993(6) 0.1650(6) 0.2108(4) 0.082(3) Uani 0.449(11) 1 d D U P A 2
F8A F 0.6270(9) 0.3169(7) 0.1227(5) 0.054(3) Uani 0.449(11) 1 d D U P A 2
F9A F 0.6427(5) 0.1773(5) 0.1167(3) 0.0579(17) Uani 0.449(11) 1 d D U P A 2
F10A F 0.5217(4) 0.2316(6) 0.1472(5) 0.053(2) Uani 0.449(11) 1 d D U P A 2
F11A F 0.5909(7) 0.3023(6) 0.2182(3) 0.079(3) Uani 0.449(11) 1 d D U P A 2
F12A F 0.7082(3) 0.2473(10) 0.1841(3) 0.098(3) Uani 0.449(11) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.0402(18) . ?
Cu1 P1 2.3124(5) . ?
Cu1 P3 2.3127(5) . ?
Cu1 P2 2.3142(5) . ?
Cu1 Cu2 2.7539(4) . ?
Cu2 N1 2.0243(16) . ?
Cu2 N3 2.0259(16) . ?
Cu2 N2 2.0414(16) . ?
P1 C11 1.8275(19) . ?
P1 C21 1.8321(19) . ?
P1 C1 1.835(2) . ?
N1 C1 1.339(2) . ?
N1 C9 1.381(2) . ?
C1 C2 1.404(3) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 C9 1.424(3) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 C51 1.828(2) . ?
P2 C41 1.832(2) . ?
P2 C31 1.8362(19) . ?
N2 C31 1.337(2) . ?
N2 C39 1.378(2) . ?
C31 C32 1.411(3) . ?
C32 C33 1.373(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(3) . ?
C34 C39 1.424(3) . ?
C35 C36 1.367(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(3) . ?
C38 H38 0.9500 . ?
C41 C46 1.395(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.395(3) . ?
C51 C52 1.408(3) . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 C81 1.8284(19) . ?
P3 C71 1.8301(19) . ?
P3 C61 1.839(2) . ?
N3 C61 1.336(2) . ?
N3 C69 1.381(3) . ?
C61 C62 1.414(3) . ?
C62 C63 1.367(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.409(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.419(3) . ?
C64 C69 1.420(3) . ?
C65 C66 1.364(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.409(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.416(3) . ?
C68 H68 0.9500 . ?
C71 C76 1.394(3) . ?
C71 C72 1.398(3) . ?
C72 C73 1.396(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.394(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.397(3) . ?
C81 C86 1.398(3) . ?
C82 C83 1.392(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N4 C91 1.132(3) . ?
C91 C92 1.456(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
P4 F6 1.5865(18) . ?
P4 F4 1.5882(17) . ?
P4 F2 1.5888(18) . ?
P4 F1 1.5994(19) . ?
P4 F3 1.600(2) . ?
P4 F5 1.6056(19) . ?
P5 F9 1.543(7) . ?
P5 F10 1.565(7) . ?
P5 F7 1.588(6) . ?
P5 F12 1.594(6) . ?
P5 F11 1.598(6) . ?
P5 F8 1.602(7) . ?
P5A F12A 1.570(8) . ?
P5A F11A 1.571(8) . ?
P5A F10A 1.583(8) . ?
P5A F8A 1.585(9) . ?
P5A F7A 1.587(8) . ?
P5A F9A 1.591(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
N4 Cu1 P1 109.42(5) . . ?
N4 Cu1 P3 101.85(5) . . ?
P1 Cu1 P3 112.241(19) . . ?
N4 Cu1 P2 103.68(5) . . ?
P1 Cu1 P2 113.567(19) . . ?
P3 Cu1 P2 114.890(19) . . ?
N4 Cu1 Cu2 175.95(5) . . ?
P1 Cu1 Cu2 74.363(15) . . ?
P3 Cu1 Cu2 75.053(15) . . ?
P2 Cu1 Cu2 75.639(15) . . ?
N1 Cu2 N3 122.30(6) . . ?
N1 Cu2 N2 116.09(6) . . ?
N3 Cu2 N2 119.27(6) . . ?
N1 Cu2 Cu1 94.13(5) . . ?
N3 Cu2 Cu1 96.33(5) . . ?
N2 Cu2 Cu1 94.78(5) . . ?
C11 P1 C21 103.00(9) . . ?
C11 P1 C1 104.06(9) . . ?
C21 P1 C1 101.60(9) . . ?
C11 P1 Cu1 116.22(7) . . ?
C21 P1 Cu1 120.09(6) . . ?
C1 P1 Cu1 109.85(6) . . ?
C1 N1 C9 118.07(17) . . ?
C1 N1 Cu2 119.84(13) . . ?
C9 N1 Cu2 121.83(13) . . ?
N1 C1 C2 123.57(18) . . ?
N1 C1 P1 113.45(14) . . ?
C2 C1 P1 122.96(15) . . ?
C3 C2 C1 118.91(19) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 122.7(2) . . ?
C3 C4 C9 118.39(19) . . ?
C5 C4 C9 118.9(2) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 119.47(18) . . ?
N1 C9 C4 121.15(18) . . ?
C8 C9 C4 119.38(18) . . ?
C12 C11 C16 119.48(18) . . ?
C12 C11 P1 119.05(15) . . ?
C16 C11 P1 121.47(15) . . ?
C11 C12 C13 120.06(19) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 119.10(18) . . ?
C22 C21 P1 122.72(15) . . ?
C26 C21 P1 118.18(15) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C51 P2 C41 102.12(9) . . ?
C51 P2 C31 102.66(9) . . ?
C41 P2 C31 100.53(9) . . ?
C51 P2 Cu1 117.62(7) . . ?
C41 P2 Cu1 118.96(6) . . ?
C31 P2 Cu1 112.40(6) . . ?
C31 N2 C39 118.11(16) . . ?
C31 N2 Cu2 120.57(13) . . ?
C39 N2 Cu2 121.26(13) . . ?
N2 C31 C32 123.31(17) . . ?
N2 C31 P2 114.12(14) . . ?
C32 C31 P2 122.43(15) . . ?
C33 C32 C31 118.94(19) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 119.93(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 122.97(19) . . ?
C35 C34 C39 119.20(19) . . ?
C33 C34 C39 117.84(18) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N2 C39 C38 119.17(17) . . ?
N2 C39 C34 121.86(17) . . ?
C38 C39 C34 118.97(18) . . ?
C46 C41 C42 118.94(18) . . ?
C46 C41 P2 117.86(15) . . ?
C42 C41 P2 123.14(15) . . ?
C43 C42 C41 120.50(19) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.40(19) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C56 C51 C52 119.01(18) . . ?
C56 C51 P2 119.56(14) . . ?
C52 C51 P2 121.41(16) . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.39(19) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.8(2) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.32(19) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C81 P3 C71 103.54(9) . . ?
C81 P3 C61 104.62(9) . . ?
C71 P3 C61 101.21(9) . . ?
C81 P3 Cu1 113.27(6) . . ?
C71 P3 Cu1 118.36(6) . . ?
C61 P3 Cu1 114.15(6) . . ?
C61 N3 C69 118.41(16) . . ?
C61 N3 Cu2 119.73(13) . . ?
C69 N3 Cu2 121.81(13) . . ?
N3 C61 C62 123.17(18) . . ?
N3 C61 P3 114.54(13) . . ?
C62 C61 P3 122.24(15) . . ?
C63 C62 C61 118.7(2) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 123.0(2) . . ?
C63 C64 C69 118.1(2) . . ?
C65 C64 C69 118.9(2) . . ?
C66 C65 C64 120.7(2) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.4(2) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.5(2) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.4(2) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
N3 C69 C68 119.50(18) . . ?
N3 C69 C64 121.36(19) . . ?
C68 C69 C64 119.13(19) . . ?
C76 C71 C72 119.45(18) . . ?
C76 C71 P3 117.81(15) . . ?
C72 C71 P3 122.71(15) . . ?
C73 C72 C71 120.05(19) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.2(2) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 120.03(19) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.1(2) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 120.15(19) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C82 C81 C86 118.76(18) . . ?
C82 C81 P3 118.85(14) . . ?
C86 C81 P3 122.33(15) . . ?
C83 C82 C81 120.60(19) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 C82 120.1(2) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 119.9(2) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.2(2) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.41(19) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C91 N4 Cu1 166.02(18) . . ?
N4 C91 C92 178.2(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F6 P4 F4 178.03(13) . . ?
F6 P4 F2 91.18(10) . . ?
F4 P4 F2 90.48(10) . . ?
F6 P4 F1 88.41(11) . . ?
F4 P4 F1 89.94(11) . . ?
F2 P4 F1 179.32(12) . . ?
F6 P4 F3 89.97(12) . . ?
F4 P4 F3 88.98(12) . . ?
F2 P4 F3 90.01(11) . . ?
F1 P4 F3 90.53(12) . . ?
F6 P4 F5 91.07(11) . . ?
F4 P4 F5 89.96(11) . . ?
F2 P4 F5 90.76(11) . . ?
F1 P4 F5 88.70(11) . . ?
F3 P4 F5 178.69(12) . . ?
F9 P5 F10 92.9(5) . . ?
F9 P5 F7 91.5(5) . . ?
F10 P5 F7 90.9(4) . . ?
F9 P5 F12 90.6(5) . . ?
F10 P5 F12 176.2(5) . . ?
F7 P5 F12 90.5(4) . . ?
F9 P5 F11 179.0(6) . . ?
F10 P5 F11 88.0(5) . . ?
F7 P5 F11 88.0(4) . . ?
F12 P5 F11 88.5(4) . . ?
F9 P5 F8 91.1(6) . . ?
F10 P5 F8 91.4(5) . . ?
F7 P5 F8 176.4(6) . . ?
F12 P5 F8 87.1(4) . . ?
F11 P5 F8 89.4(5) . . ?
F12A P5A F11A 90.8(5) . . ?
F12A P5A F10A 177.3(7) . . ?
F11A P5A F10A 91.9(6) . . ?
F12A P5A F8A 89.2(7) . . ?
F11A P5A F8A 91.7(6) . . ?
F10A P5A F8A 90.7(7) . . ?
F12A P5A F7A 92.6(6) . . ?
F11A P5A F7A 88.0(6) . . ?
F10A P5A F7A 87.5(6) . . ?
F8A P5A F7A 178.2(8) . . ?
F12A P5A F9A 86.7(5) . . ?
F11A P5A F9A 177.2(7) . . ?
F10A P5A F9A 90.6(5) . . ?
F8A P5A F9A 89.6(7) . . ?
F7A P5A F9A 90.7(5) . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.086


_exptl_crystal_recrystallization_method 
'Slow evaporation of a Acetonitrile/Toluene mixture'
####################################################################### 
# 
# 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_P22007
_database_code_depnum_ccdc_archive 'CCDC 2218763'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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         
'C65 H51 Cu2 N4 P3, 2(C7 H8), 2(Cl O4), C H Cl3'
_chemical_formula_sum            'C80 H68 Cl5 Cu2 N4 O8 P3'
_chemical_formula_weight         1610.62

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'
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                   13.1266(8)
_cell_length_b                   43.931(3)
_cell_length_c                   13.5378(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.065(2)
_cell_angle_gamma                90
_cell_volume                     7501.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      31.47

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            289237
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24979
_reflns_number_gt                21457
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²+14.0150P] 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         24979
_refine_ls_number_parameters     922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.004
_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 0.65392(2) 0.63085(2) 0.51386(2) 0.01239(5) Uani 1 1 d . . . . .
Cu2 Cu 0.69135(2) 0.61677(2) 0.34588(2) 0.01317(5) Uani 1 1 d . . . . .
P1 P 0.76664(4) 0.57396(2) 0.41157(4) 0.01293(9) Uani 1 1 d . . . . .
N1 N 0.71063(13) 0.58794(4) 0.58250(13) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.76579(15) 0.56725(4) 0.54634(14) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.81572(16) 0.54166(4) 0.60612(15) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.87549(16) 0.51937(5) 0.57012(16) 0.0174(4) Uani 1 1 d . . . . .
H3 H 0.882672 0.520861 0.502358 0.021 Uiso 1 1 calc R U . . .
C4 C 0.92280(17) 0.49579(5) 0.63220(17) 0.0200(4) Uani 1 1 d . . . . .
H4 H 0.961615 0.480922 0.606701 0.024 Uiso 1 1 calc R U . . .
C5 C 0.91447(18) 0.49333(5) 0.73387(17) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.948918 0.477104 0.776593 0.026 Uiso 1 1 calc R U . . .
C6 C 0.85710(18) 0.51420(5) 0.77094(16) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.851300 0.512315 0.839081 0.025 Uiso 1 1 calc R U . . .
C7 C 0.80615(17) 0.53869(5) 0.70793(15) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.74446(18) 0.56035(5) 0.74231(16) 0.0194(4) Uani 1 1 d . . . . .
H8 H 0.734392 0.558613 0.808925 0.023 Uiso 1 1 calc R U . . .
C9 C 0.69927(17) 0.58385(5) 0.67938(15) 0.0181(4) Uani 1 1 d . . . . .
H9 H 0.657739 0.598139 0.703972 0.022 Uiso 1 1 calc R U . . .
C11 C 0.90515(16) 0.57555(4) 0.41081(16) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.92482(17) 0.57880(5) 0.31433(17) 0.0193(4) Uani 1 1 d . . . . .
H12 H 0.867832 0.577346 0.253404 0.023 Uiso 1 1 calc R U . . .
C13 C 1.02699(18) 0.58411(5) 0.30756(19) 0.0236(4) Uani 1 1 d . . . . .
H13 H 1.039614 0.586309 0.242131 0.028 Uiso 1 1 calc R U . . .
C14 C 1.11059(18) 0.58622(5) 0.3962(2) 0.0260(5) Uani 1 1 d . . . . .
H14 H 1.180410 0.589825 0.391350 0.031 Uiso 1 1 calc R U . . .
C15 C 1.09244(18) 0.58306(6) 0.4920(2) 0.0256(5) Uani 1 1 d . . . . .
H15 H 1.149999 0.584267 0.552522 0.031 Uiso 1 1 calc R U . . .
C16 C 0.98981(17) 0.57811(5) 0.49955(17) 0.0202(4) Uani 1 1 d . . . . .
H16 H 0.977495 0.576468 0.565273 0.024 Uiso 1 1 calc R U . . .
C21 C 0.71097(16) 0.53871(4) 0.34586(15) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.76657(18) 0.51779(5) 0.30362(17) 0.0213(4) Uani 1 1 d . . . . .
H22 H 0.839495 0.521119 0.309381 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7162(2) 0.49202(5) 0.25300(18) 0.0251(5) Uani 1 1 d . . . . .
H23 H 0.755089 0.477760 0.225027 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6099(2) 0.48711(5) 0.24332(17) 0.0248(5) Uani 1 1 d . . . . .
H24 H 0.575612 0.469528 0.208615 0.030 Uiso 1 1 calc R U . . .
C25 C 0.55332(19) 0.50793(5) 0.28443(19) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.480190 0.504620 0.277717 0.031 Uiso 1 1 calc R U . . .
C26 C 0.60357(18) 0.53365(5) 0.33550(18) 0.0220(4) Uani 1 1 d . . . . .
H26 H 0.564521 0.547852 0.363454 0.026 Uiso 1 1 calc R U . . .
P2 P 0.79271(4) 0.66261(2) 0.51666(4) 0.01217(9) Uani 1 1 d . . . . .
N2 N 0.80066(13) 0.64808(4) 0.32932(12) 0.0141(3) Uani 1 1 d . . . . .
C31 C 0.84092(15) 0.66848(4) 0.40253(14) 0.0133(3) Uani 1 1 d . . . . .
C32 C 0.91575(16) 0.69101(5) 0.39202(15) 0.0152(3) Uani 1 1 d . . . . .
C33 C 0.96040(17) 0.71319(5) 0.46834(16) 0.0187(4) Uani 1 1 d . . . . .
H33 H 0.939898 0.713688 0.530347 0.022 Uiso 1 1 calc R U . . .
C34 C 1.03267(18) 0.73378(5) 0.45295(19) 0.0233(4) Uani 1 1 d . . . . .
H34 H 1.062374 0.748374 0.504698 0.028 Uiso 1 1 calc R U . . .
C35 C 1.06370(19) 0.73360(5) 0.36077(19) 0.0258(5) Uani 1 1 d . . . . .
H35 H 1.113647 0.748139 0.351056 0.031 Uiso 1 1 calc R U . . .
C36 C 1.02239(18) 0.71270(5) 0.28570(18) 0.0230(4) Uani 1 1 d . . . . .
H36 H 1.043179 0.712863 0.223833 0.028 Uiso 1 1 calc R U . . .
C37 C 0.94836(17) 0.69070(5) 0.29995(16) 0.0177(4) Uani 1 1 d . . . . .
C38 C 0.90591(17) 0.66823(5) 0.22548(15) 0.0187(4) Uani 1 1 d . . . . .
H38 H 0.927378 0.667266 0.164048 0.022 Uiso 1 1 calc R U . . .
C39 C 0.83405(17) 0.64796(5) 0.24212(15) 0.0176(4) Uani 1 1 d . . . . .
H39 H 0.805823 0.633076 0.190957 0.021 Uiso 1 1 calc R U . . .
C41 C 0.91027(16) 0.65033(5) 0.61645(15) 0.0147(3) Uani 1 1 d . . . . .
C42 C 1.01178(17) 0.64885(5) 0.60245(16) 0.0184(4) Uani 1 1 d . . . . .
H42 H 1.023079 0.655688 0.539740 0.022 Uiso 1 1 calc R U . . .
C43 C 1.09619(17) 0.63746(5) 0.67964(17) 0.0218(4) Uani 1 1 d . . . . .
H43 H 1.164900 0.636547 0.669494 0.026 Uiso 1 1 calc R U . . .
C44 C 1.08054(19) 0.62740(6) 0.77156(17) 0.0248(5) Uani 1 1 d . . . . .
H44 H 1.138364 0.619581 0.824197 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9808(2) 0.62879(6) 0.78618(18) 0.0285(5) Uani 1 1 d . . . . .
H45 H 0.970253 0.622012 0.849271 0.034 Uiso 1 1 calc R U . . .
C46 C 0.89518(18) 0.64006(5) 0.70926(16) 0.0212(4) Uani 1 1 d . . . . .
H46 H 0.826634 0.640769 0.719847 0.025 Uiso 1 1 calc R U . . .
C51 C 0.75832(15) 0.70055(4) 0.55208(15) 0.0142(3) Uani 1 1 d . . . . .
C52 C 0.78172(17) 0.70944(5) 0.65482(16) 0.0186(4) Uani 1 1 d . . . . .
H52 H 0.822561 0.696519 0.707219 0.022 Uiso 1 1 calc R U . . .
C53 C 0.74517(19) 0.73730(5) 0.68059(18) 0.0238(4) Uani 1 1 d . . . . .
H53 H 0.760842 0.743296 0.750615 0.029 Uiso 1 1 calc R U . . .
C54 C 0.6860(2) 0.75627(5) 0.60428(19) 0.0254(5) Uani 1 1 d . . . . .
H54 H 0.661180 0.775248 0.622062 0.030 Uiso 1 1 calc R U . . .
C55 C 0.6629(2) 0.74755(5) 0.50166(19) 0.0252(5) Uani 1 1 d . . . . .
H55 H 0.622697 0.760636 0.449431 0.030 Uiso 1 1 calc R U . . .
C56 C 0.69856(17) 0.71974(5) 0.47546(16) 0.0192(4) Uani 1 1 d . . . . .
H56 H 0.682288 0.713766 0.405374 0.023 Uiso 1 1 calc R U . . .
P3 P 0.48828(4) 0.62940(2) 0.40216(4) 0.01280(9) Uani 1 1 d . . . . .
N3 N 0.55698(13) 0.62675(4) 0.23747(13) 0.0162(3) Uani 1 1 d . . . . .
C61 C 0.46865(15) 0.63396(4) 0.26279(14) 0.0140(3) Uani 1 1 d . . . . .
C62 C 0.37323(16) 0.64266(5) 0.18774(15) 0.0161(4) Uani 1 1 d . . . . .
C63 C 0.27583(16) 0.64897(5) 0.21030(16) 0.0180(4) Uani 1 1 d . . . . .
H63 H 0.270989 0.647067 0.278754 0.022 Uiso 1 1 calc R U . . .
C64 C 0.18871(17) 0.65782(5) 0.13324(17) 0.0218(4) Uani 1 1 d . . . . .
H64 H 0.124082 0.661966 0.149314 0.026 Uiso 1 1 calc R U . . .
C65 C 0.19311(18) 0.66089(6) 0.03029(18) 0.0246(5) Uani 1 1 d . . . . .
H65 H 0.132633 0.667652 -0.021532 0.030 Uiso 1 1 calc R U . . .
C66 C 0.28493(18) 0.65405(6) 0.00596(17) 0.0239(4) Uani 1 1 d . . . . .
H66 H 0.287727 0.655794 -0.063185 0.029 Uiso 1 1 calc R U . . .
C67 C 0.37598(17) 0.64439(5) 0.08323(16) 0.0194(4) Uani 1 1 d . . . . .
C68 C 0.47062(18) 0.63609(6) 0.05945(16) 0.0241(5) Uani 1 1 d . . . . .
H68 H 0.474223 0.636653 -0.009656 0.029 Uiso 1 1 calc R U . . .
C69 C 0.55657(18) 0.62727(6) 0.13636(16) 0.0227(4) Uani 1 1 d . . . . .
H69 H 0.618927 0.621227 0.118975 0.027 Uiso 1 1 calc R U . . .
C71 C 0.41168(16) 0.65967(5) 0.43970(15) 0.0157(4) Uani 1 1 d . . . . .
C72 C 0.43810(18) 0.68938(5) 0.42012(17) 0.0210(4) Uani 1 1 d . . . . .
H72 H 0.489429 0.692780 0.383731 0.025 Uiso 1 1 calc R U . . .
C73 C 0.3902(2) 0.71404(5) 0.45324(19) 0.0263(5) Uani 1 1 d . . . . .
H73 H 0.408470 0.734216 0.439566 0.032 Uiso 1 1 calc R U . . .
C74 C 0.31514(19) 0.70899(6) 0.50661(19) 0.0274(5) Uani 1 1 d . . . . .
H74 H 0.282062 0.725773 0.529487 0.033 Uiso 1 1 calc R U . . .
C75 C 0.2885(2) 0.67952(6) 0.5265(2) 0.0280(5) Uani 1 1 d . . . . .
H75 H 0.236980 0.676226 0.562725 0.034 Uiso 1 1 calc R U . . .
C76 C 0.33671(18) 0.65469(5) 0.49377(17) 0.0213(4) Uani 1 1 d . . . . .
H76 H 0.318730 0.634541 0.508115 0.026 Uiso 1 1 calc R U . . .
C81 C 0.42178(16) 0.59348(5) 0.40944(16) 0.0161(4) Uani 1 1 d . . . . .
C82 C 0.37167(16) 0.57623(5) 0.32280(17) 0.0189(4) Uani 1 1 d . . . . .
H82 H 0.364496 0.584178 0.255967 0.023 Uiso 1 1 calc R U . . .
C83 C 0.33241(18) 0.54750(5) 0.3343(2) 0.0250(5) Uani 1 1 d . . . . .
H83 H 0.298410 0.535864 0.275220 0.030 Uiso 1 1 calc R U . . .
C84 C 0.3425(2) 0.53570(5) 0.4315(2) 0.0283(5) Uani 1 1 d . . . . .
H84 H 0.316701 0.515878 0.439015 0.034 Uiso 1 1 calc R U . . .
C85 C 0.3904(2) 0.55287(6) 0.5176(2) 0.0286(5) Uani 1 1 d . . . . .
H85 H 0.395308 0.545023 0.584146 0.034 Uiso 1 1 calc R U . . .
C86 C 0.43130(18) 0.58156(5) 0.50734(17) 0.0221(4) Uani 1 1 d . . . . .
H86 H 0.465637 0.593016 0.566741 0.027 Uiso 1 1 calc R U . . .
N4 N 0.61199(14) 0.64967(4) 0.63481(13) 0.0165(3) Uani 1 1 d . . . . .
C91 C 0.58084(16) 0.66544(5) 0.68690(16) 0.0182(4) Uani 1 1 d . . . . .
C92 C 0.5409(2) 0.68583(6) 0.7521(2) 0.0303(5) Uani 1 1 d . . . . .
H92A H 0.516879 0.704835 0.715077 0.045 Uiso 1 1 calc R U . . .
H92B H 0.597479 0.690249 0.814767 0.045 Uiso 1 1 calc R U . . .
H92C H 0.481363 0.676144 0.770439 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.88329(4) 0.69424(2) 0.95116(4) 0.02163(10) Uani 1 1 d . . . . .
O1 O 0.94309(14) 0.66801(4) 0.99871(13) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.93896(16) 0.70971(5) 0.88801(13) 0.0348(4) Uani 1 1 d . . . . .
O3 O 0.78293(16) 0.68366(6) 0.88656(17) 0.0491(6) Uani 1 1 d . . . . .
O4 O 0.8682(3) 0.71416(5) 1.02915(17) 0.0586(8) Uani 1 1 d . . . . .
Cl2 Cl 0.38198(4) 0.60332(2) 0.77704(4) 0.02208(10) Uani 1 1 d . . . . .
O5 O 0.3646(2) 0.58724(5) 0.86314(18) 0.0473(6) Uani 1 1 d . . . . .
O6 O 0.30756(17) 0.59420(6) 0.68404(17) 0.0509(6) Uani 1 1 d . . . . .
O7 O 0.3677(2) 0.63531(5) 0.79238(16) 0.0458(5) Uani 1 1 d . . . . .
O8 O 0.48583(15) 0.59685(7) 0.76986(17) 0.0547(7) Uani 1 1 d . . . . .
C1S C 0.2159(2) 0.55782(6) 0.9807(2) 0.0304(5) Uani 1 1 d . . . . .
H1S H 0.245501 0.570638 0.934163 0.037 Uiso 1 1 calc R U . . .
Cl1S Cl 0.31438(6) 0.53221(2) 1.04550(6) 0.04069(16) Uani 1 1 d . . . . .
Cl2S Cl 0.10325(6) 0.53859(2) 0.90530(6) 0.04393(18) Uani 1 1 d . . . . .
Cl3S Cl 0.17939(6) 0.58188(2) 1.06877(7) 0.04663(19) Uani 1 1 d . . . . .
C10S C 0.5918(2) 0.54767(7) 1.0221(2) 0.0380(6) Uani 1 1 d . . . . .
H10A H 0.589647 0.526596 0.997892 0.057 Uiso 1 1 calc R U . . .
H10B H 0.530925 0.558876 0.979303 0.057 Uiso 1 1 calc R U . . .
H10C H 0.589002 0.547855 1.093713 0.057 Uiso 1 1 calc R U . . .
C11S C 0.69295(19) 0.56256(6) 1.01514(17) 0.0242(4) Uani 1 1 d . . . . .
C12S C 0.6927(2) 0.59225(6) 0.97754(17) 0.0250(5) Uani 1 1 d . . . . .
H12S H 0.627300 0.602745 0.952894 0.030 Uiso 1 1 calc R U . . .
C13S C 0.7859(2) 0.60658(6) 0.97561(19) 0.0296(5) Uani 1 1 d . . . . .
H13S H 0.784165 0.626936 0.951498 0.036 Uiso 1 1 calc R U . . .
C14S C 0.8813(2) 0.59141(7) 1.00861(19) 0.0320(5) Uani 1 1 d . . . . .
H14S H 0.945474 0.601375 1.008482 0.038 Uiso 1 1 calc R U . . .
C15S C 0.8829(2) 0.56155(7) 1.04194(18) 0.0301(5) Uani 1 1 d . . . . .
H15S H 0.948187 0.550791 1.061957 0.036 Uiso 1 1 calc R U . . .
C16S C 0.7902(2) 0.54723(6) 1.04635(18) 0.0268(5) Uani 1 1 d . . . . .
H16S H 0.792549 0.526889 1.070703 0.032 Uiso 1 1 calc R U . . .
C20S C 1.2628(4) 0.71251(8) 0.7829(3) 0.0611(11) Uani 1 1 d . . . . .
H20A H 1.223164 0.693328 0.774033 0.092 Uiso 1 1 calc R U . . .
H20B H 1.295521 0.716148 0.856258 0.092 Uiso 1 1 calc R U . . .
H20C H 1.318130 0.711284 0.747080 0.092 Uiso 1 1 calc R U . . .
C21S C 1.1884(2) 0.73826(6) 0.73882(18) 0.0295(5) Uani 1 1 d . . . . .
C22S C 1.2241(2) 0.76384(6) 0.6986(2) 0.0306(5) Uani 1 1 d . . . . .
H22S H 1.295563 0.764636 0.695601 0.037 Uiso 1 1 calc R U . . .
C23S C 1.1577(3) 0.78815(6) 0.6628(2) 0.0394(7) Uani 1 1 d . . . . .
H23S H 1.183035 0.805480 0.634875 0.047 Uiso 1 1 calc R U . . .
C24S C 1.0542(3) 0.78712(8) 0.6678(3) 0.0493(9) Uani 1 1 d . . . . .
H24S H 1.008633 0.804064 0.645484 0.059 Uiso 1 1 calc R U . . .
C25S C 1.0170(2) 0.76155(8) 0.7051(3) 0.0473(9) Uani 1 1 d . . . . .
H25S H 0.945256 0.760669 0.706818 0.057 Uiso 1 1 calc R U . . .
C26S C 1.0830(2) 0.73733(7) 0.7397(2) 0.0369(7) Uani 1 1 d . . . . .
H26S H 1.056320 0.719698 0.764622 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.0411(17) . ?
Cu1 N1 2.1420(17) . ?
Cu1 P3 2.2801(6) . ?
Cu1 P2 2.2867(6) . ?
Cu1 Cu2 2.5326(3) . ?
Cu2 N3 2.0060(17) . ?
Cu2 N2 2.0442(17) . ?
Cu2 P1 2.1951(6) . ?
P1 C11 1.822(2) . ?
P1 C21 1.834(2) . ?
P1 C1 1.8512(19) . ?
N1 C1 1.337(2) . ?
N1 C9 1.372(2) . ?
C1 C2 1.433(3) . ?
C2 C3 1.422(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.367(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(3) . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C16 1.397(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.391(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 C51 1.825(2) . ?
P2 C41 1.829(2) . ?
P2 C31 1.8426(19) . ?
N2 C31 1.332(2) . ?
N2 C39 1.368(2) . ?
C31 C32 1.429(3) . ?
C32 C33 1.423(3) . ?
C32 C37 1.425(3) . ?
C33 C34 1.368(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.421(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(3) . ?
C38 C39 1.361(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.398(3) . ?
C41 C46 1.400(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.395(3) . ?
C51 C56 1.397(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 C81 1.819(2) . ?
P3 C71 1.822(2) . ?
P3 C61 1.843(2) . ?
N3 C61 1.335(3) . ?
N3 C69 1.368(3) . ?
C61 C62 1.429(3) . ?
C62 C63 1.422(3) . ?
C62 C67 1.427(3) . ?
C63 C64 1.374(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.417(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.368(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.418(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.415(3) . ?
C68 C69 1.363(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C71 C72 1.395(3) . ?
C71 C76 1.397(3) . ?
C72 C73 1.388(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.398(3) . ?
C81 C82 1.399(3) . ?
C82 C83 1.388(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N4 C91 1.142(3) . ?
C91 C92 1.453(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Cl1 O4 1.426(2) . ?
Cl1 O2 1.4397(17) . ?
Cl1 O1 1.4418(18) . ?
Cl1 O3 1.442(2) . ?
Cl2 O6 1.421(2) . ?
Cl2 O8 1.422(2) . ?
Cl2 O5 1.434(2) . ?
Cl2 O7 1.441(2) . ?
C1S Cl1S 1.755(3) . ?
C1S Cl3S 1.757(3) . ?
C1S Cl2S 1.763(3) . ?
C1S H1S 1.0000 . ?
C10S C11S 1.506(4) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C11S C12S 1.400(3) . ?
C11S C16S 1.401(3) . ?
C12S C13S 1.382(4) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.380(4) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.385(4) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.386(4) . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
C20S C21S 1.506(4) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C21S C22S 1.386(4) . ?
C21S C26S 1.387(4) . ?
C22S C23S 1.379(4) . ?
C22S H22S 0.9500 . ?
C23S C24S 1.380(5) . ?
C23S H23S 0.9500 . ?
C24S C25S 1.375(5) . ?
C24S H24S 0.9500 . ?
C25S C26S 1.370(5) . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?

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
N4 Cu1 N1 98.45(7) . . ?
N4 Cu1 P3 97.12(5) . . ?
N1 Cu1 P3 114.60(5) . . ?
N4 Cu1 P2 97.48(5) . . ?
N1 Cu1 P2 110.50(5) . . ?
P3 Cu1 P2 129.58(2) . . ?
N4 Cu1 Cu2 169.00(5) . . ?
N1 Cu1 Cu2 92.53(4) . . ?
P3 Cu1 Cu2 77.522(16) . . ?
P2 Cu1 Cu2 79.175(15) . . ?
N3 Cu2 N2 105.93(7) . . ?
N3 Cu2 P1 133.61(5) . . ?
N2 Cu2 P1 111.71(5) . . ?
N3 Cu2 Cu1 104.70(5) . . ?
N2 Cu2 Cu1 104.52(5) . . ?
P1 Cu2 Cu1 91.310(16) . . ?
C11 P1 C21 107.09(9) . . ?
C11 P1 C1 106.85(9) . . ?
C21 P1 C1 103.49(9) . . ?
C11 P1 Cu2 107.63(7) . . ?
C21 P1 Cu2 116.92(7) . . ?
C1 P1 Cu2 114.26(7) . . ?
C1 N1 C9 118.31(17) . . ?
C1 N1 Cu1 126.73(13) . . ?
C9 N1 Cu1 114.40(13) . . ?
N1 C1 C2 122.41(17) . . ?
N1 C1 P1 113.85(14) . . ?
C2 C1 P1 123.70(14) . . ?
C3 C2 C7 118.25(18) . . ?
C3 C2 C1 123.75(18) . . ?
C7 C2 C1 117.99(18) . . ?
C4 C3 C2 120.65(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 122.09(19) . . ?
C8 C7 C2 118.05(18) . . ?
C6 C7 C2 119.85(19) . . ?
C9 C8 C7 119.65(19) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 N1 123.51(19) . . ?
C8 C9 H9 118.2 . . ?
N1 C9 H9 118.2 . . ?
C16 C11 C12 118.91(19) . . ?
C16 C11 P1 123.75(16) . . ?
C12 C11 P1 116.66(16) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 118.95(19) . . ?
C22 C21 P1 124.98(16) . . ?
C26 C21 P1 116.04(15) . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C51 P2 C41 107.14(9) . . ?
C51 P2 C31 105.05(9) . . ?
C41 P2 C31 104.21(9) . . ?
C51 P2 Cu1 107.92(6) . . ?
C41 P2 Cu1 109.75(7) . . ?
C31 P2 Cu1 121.91(7) . . ?
C31 N2 C39 119.24(18) . . ?
C31 N2 Cu2 121.13(13) . . ?
C39 N2 Cu2 119.62(14) . . ?
N2 C31 C32 122.27(17) . . ?
N2 C31 P2 111.83(14) . . ?
C32 C31 P2 125.85(15) . . ?
C33 C32 C37 118.60(19) . . ?
C33 C32 C31 123.92(18) . . ?
C37 C32 C31 117.47(18) . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 121.90(19) . . ?
C38 C37 C32 118.49(19) . . ?
C36 C37 C32 119.6(2) . . ?
C39 C38 C37 119.63(18) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 N2 122.86(19) . . ?
C38 C39 H39 118.6 . . ?
N2 C39 H39 118.6 . . ?
C42 C41 C46 118.92(19) . . ?
C42 C41 P2 123.68(15) . . ?
C46 C41 P2 117.27(15) . . ?
C43 C42 C41 120.42(19) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C51 C56 119.65(19) . . ?
C52 C51 P2 121.04(16) . . ?
C56 C51 P2 119.01(15) . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.1(2) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C81 P3 C71 107.92(9) . . ?
C81 P3 C61 102.51(9) . . ?
C71 P3 C61 105.93(9) . . ?
C81 P3 Cu1 111.84(7) . . ?
C71 P3 Cu1 107.05(7) . . ?
C61 P3 Cu1 120.89(7) . . ?
C61 N3 C69 119.32(18) . . ?
C61 N3 Cu2 120.95(13) . . ?
C69 N3 Cu2 119.68(14) . . ?
N3 C61 C62 122.25(18) . . ?
N3 C61 P3 110.58(14) . . ?
C62 C61 P3 127.12(15) . . ?
C63 C62 C67 118.27(18) . . ?
C63 C62 C61 124.25(18) . . ?
C67 C62 C61 117.47(18) . . ?
C64 C63 C62 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 121.5(2) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 119.6(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 120.5(2) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 121.6(2) . . ?
C68 C67 C62 118.46(19) . . ?
C66 C67 C62 120.0(2) . . ?
C69 C68 C67 119.53(19) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 N3 122.9(2) . . ?
C68 C69 H69 118.6 . . ?
N3 C69 H69 118.6 . . ?
C72 C71 C76 119.65(19) . . ?
C72 C71 P3 116.39(16) . . ?
C76 C71 P3 123.71(16) . . ?
C73 C72 C71 120.7(2) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 119.5(2) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 120.2(2) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 120.5(2) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 119.5(2) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
C86 C81 C82 119.33(19) . . ?
C86 C81 P3 117.26(16) . . ?
C82 C81 P3 123.10(16) . . ?
C83 C82 C81 120.1(2) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 120.4(2) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C85 C84 C83 119.8(2) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.5(2) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 119.9(2) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C91 N4 Cu1 164.40(18) . . ?
N4 C91 C92 179.2(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O4 Cl1 O2 110.32(13) . . ?
O4 Cl1 O1 109.25(12) . . ?
O2 Cl1 O1 109.83(12) . . ?
O4 Cl1 O3 110.86(17) . . ?
O2 Cl1 O3 108.70(12) . . ?
O1 Cl1 O3 107.84(13) . . ?
O6 Cl2 O8 108.68(13) . . ?
O6 Cl2 O5 110.86(16) . . ?
O8 Cl2 O5 109.18(14) . . ?
O6 Cl2 O7 108.53(14) . . ?
O8 Cl2 O7 111.73(16) . . ?
O5 Cl2 O7 107.88(13) . . ?
Cl1S C1S Cl3S 110.36(15) . . ?
Cl1S C1S Cl2S 111.48(15) . . ?
Cl3S C1S Cl2S 109.79(14) . . ?
Cl1S C1S H1S 108.4 . . ?
Cl3S C1S H1S 108.4 . . ?
Cl2S C1S H1S 108.4 . . ?
C11S C10S H10A 109.5 . . ?
C11S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C11S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C12S C11S C16S 117.9(2) . . ?
C12S C11S C10S 120.9(2) . . ?
C16S C11S C10S 121.2(2) . . ?
C13S C12S C11S 121.2(2) . . ?
C13S C12S H12S 119.4 . . ?
C11S C12S H12S 119.4 . . ?
C14S C13S C12S 120.2(2) . . ?
C14S C13S H13S 119.9 . . ?
C12S C13S H13S 119.9 . . ?
C13S C14S C15S 119.6(2) . . ?
C13S C14S H14S 120.2 . . ?
C15S C14S H14S 120.2 . . ?
C14S C15S C16S 120.6(2) . . ?
C14S C15S H15S 119.7 . . ?
C16S C15S H15S 119.7 . . ?
C15S C16S C11S 120.4(2) . . ?
C15S C16S H16S 119.8 . . ?
C11S C16S H16S 119.8 . . ?
C21S C20S H20A 109.5 . . ?
C21S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
C21S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C22S C21S C26S 118.3(3) . . ?
C22S C21S C20S 120.8(3) . . ?
C26S C21S C20S 120.9(3) . . ?
C23S C22S C21S 121.1(3) . . ?
C23S C22S H22S 119.5 . . ?
C21S C22S H22S 119.5 . . ?
C22S C23S C24S 119.5(3) . . ?
C22S C23S H23S 120.2 . . ?
C24S C23S H23S 120.2 . . ?
C25S C24S C23S 119.9(3) . . ?
C25S C24S H24S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C26S C25S C24S 120.3(3) . . ?
C26S C25S H25S 119.8 . . ?
C24S C25S H25S 119.8 . . ?
C25S C26S C21S 120.8(3) . . ?
C25S C26S H26S 119.6 . . ?
C21S C26S H26S 119.6 . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Toluene'
####################################################################### 
# 
# 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_P21140
_database_code_depnum_ccdc_archive 'CCDC 2218764'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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            'C42 H32 Cl2 Cu N2 O10 P2'
_chemical_formula_weight         921.07

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.8421(12)
_cell_length_b                   22.3318(16)
_cell_length_c                   23.2202(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7696.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9502
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      31.50

_exptl_crystal_description       blade
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             3768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.855
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            305955
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12818
_reflns_number_gt                10704
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+9.7500P] 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         12818
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_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 0.28402(2) 0.69832(2) 0.24744(2) 0.01504(5) Uani 1 1 d . . . . .
P1 P 0.28142(3) 0.61520(2) 0.34812(2) 0.01337(8) Uani 1 1 d . . . . .
O1 O 0.28033(8) 0.68046(5) 0.32939(5) 0.0163(2) Uani 1 1 d . . . . .
N1 N 0.28833(10) 0.60977(6) 0.23526(6) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.30148(11) 0.57415(7) 0.28079(7) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.32595(11) 0.51286(7) 0.27499(7) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.34518(11) 0.47431(8) 0.32220(8) 0.0162(3) Uani 1 1 d . . . . .
H3 H 0.340968 0.489046 0.360485 0.019 Uiso 1 1 calc R U . . .
C4 C 0.36971(12) 0.41617(8) 0.31266(8) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.382097 0.390826 0.344547 0.023 Uiso 1 1 calc R U . . .
C5 C 0.37697(12) 0.39303(8) 0.25600(8) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.394590 0.352587 0.250147 0.024 Uiso 1 1 calc R U . . .
C6 C 0.35854(12) 0.42908(8) 0.20963(8) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.363037 0.413364 0.171727 0.023 Uiso 1 1 calc R U . . .
C7 C 0.33285(11) 0.48958(8) 0.21786(7) 0.0161(3) Uani 1 1 d . . . . .
C8 C 0.31368(12) 0.52792(8) 0.17117(8) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.314989 0.512784 0.132948 0.023 Uiso 1 1 calc R U . . .
C9 C 0.29321(12) 0.58681(8) 0.18071(7) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.282140 0.612338 0.148754 0.022 Uiso 1 1 calc R U . . .
C11 C 0.17509(11) 0.59298(8) 0.37825(7) 0.0151(3) Uani 1 1 d . . . . .
C12 C 0.15885(12) 0.53522(8) 0.39960(8) 0.0178(3) Uani 1 1 d . . . . .
H12 H 0.204676 0.505566 0.397902 0.021 Uiso 1 1 calc R U . . .
C13 C 0.07520(12) 0.52163(8) 0.42329(8) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.064120 0.482641 0.438044 0.024 Uiso 1 1 calc R U . . .
C14 C 0.00774(12) 0.56477(9) 0.42551(8) 0.0210(3) Uani 1 1 d . . . . .
H14 H -0.049513 0.555050 0.441238 0.025 Uiso 1 1 calc R U . . .
C15 C 0.02403(12) 0.62200(9) 0.40475(9) 0.0233(4) Uani 1 1 d . . . . .
H15 H -0.021940 0.651530 0.406670 0.028 Uiso 1 1 calc R U . . .
C16 C 0.10752(12) 0.63633(8) 0.38109(8) 0.0199(3) Uani 1 1 d . . . . .
H16 H 0.118448 0.675562 0.366910 0.024 Uiso 1 1 calc R U . . .
C21 C 0.36956(11) 0.59965(8) 0.39846(7) 0.0160(3) Uani 1 1 d . . . . .
C22 C 0.35352(12) 0.57515(8) 0.45286(8) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.293973 0.564920 0.464188 0.023 Uiso 1 1 calc R U . . .
C23 C 0.42528(13) 0.56581(9) 0.49035(8) 0.0232(4) Uani 1 1 d . . . . .
H23 H 0.414737 0.548721 0.527210 0.028 Uiso 1 1 calc R U . . .
C24 C 0.51232(13) 0.58137(9) 0.47413(9) 0.0250(4) Uani 1 1 d . . . . .
H24 H 0.560920 0.575510 0.500156 0.030 Uiso 1 1 calc R U . . .
C25 C 0.52835(13) 0.60540(10) 0.42011(9) 0.0266(4) Uani 1 1 d . . . . .
H25 H 0.587948 0.615821 0.409054 0.032 Uiso 1 1 calc R U . . .
C26 C 0.45731(12) 0.61427(9) 0.38206(9) 0.0225(4) Uani 1 1 d . . . . .
H26 H 0.468492 0.630298 0.344840 0.027 Uiso 1 1 calc R U . . .
P2 P 0.30553(3) 0.77559(2) 0.14399(2) 0.01357(8) Uani 1 1 d . . . . .
O2 O 0.27481(8) 0.71491(6) 0.16579(5) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.31152(10) 0.78581(6) 0.25664(6) 0.0149(3) Uani 1 1 d . . . . .
C31 C 0.33148(11) 0.81772(7) 0.20967(7) 0.0149(3) Uani 1 1 d . . . . .
C32 C 0.36218(11) 0.87793(7) 0.21236(7) 0.0158(3) Uani 1 1 d . . . . .
C33 C 0.38237(12) 0.91274(8) 0.16294(8) 0.0191(3) Uani 1 1 d . . . . .
H33 H 0.376209 0.895684 0.125670 0.023 Uiso 1 1 calc R U . . .
C34 C 0.41073(13) 0.97088(8) 0.16865(9) 0.0222(4) Uani 1 1 d . . . . .
H34 H 0.423255 0.993979 0.135242 0.027 Uiso 1 1 calc R U . . .
C35 C 0.42147(13) 0.99671(8) 0.22367(9) 0.0232(4) Uani 1 1 d . . . . .
H35 H 0.441410 1.036979 0.227056 0.028 Uiso 1 1 calc R U . . .
C36 C 0.40332(12) 0.96405(8) 0.27226(9) 0.0217(3) Uani 1 1 d . . . . .
H36 H 0.411937 0.981566 0.309135 0.026 Uiso 1 1 calc R U . . .
C37 C 0.37167(12) 0.90414(8) 0.26789(8) 0.0176(3) Uani 1 1 d . . . . .
C38 C 0.34854(12) 0.86936(8) 0.31655(8) 0.0190(3) Uani 1 1 d . . . . .
H38 H 0.353081 0.886113 0.354045 0.023 Uiso 1 1 calc R U . . .
C39 C 0.31959(12) 0.81156(8) 0.30977(8) 0.0182(3) Uani 1 1 d . . . . .
H39 H 0.304686 0.788725 0.342944 0.022 Uiso 1 1 calc R U . . .
C41 C 0.21367(11) 0.81264(8) 0.10905(7) 0.0149(3) Uani 1 1 d . . . . .
C42 C 0.12769(12) 0.79721(8) 0.12831(8) 0.0173(3) Uani 1 1 d . . . . .
H42 H 0.120543 0.767132 0.156872 0.021 Uiso 1 1 calc R U . . .
C43 C 0.05257(12) 0.82588(9) 0.10567(8) 0.0200(3) Uani 1 1 d . . . . .
H43 H -0.005887 0.815777 0.119204 0.024 Uiso 1 1 calc R U . . .
C44 C 0.06267(12) 0.86924(9) 0.06333(8) 0.0207(3) Uani 1 1 d . . . . .
H44 H 0.011119 0.888458 0.047629 0.025 Uiso 1 1 calc R U . . .
C45 C 0.14843(13) 0.88460(9) 0.04385(9) 0.0231(4) Uani 1 1 d . . . . .
H45 H 0.155246 0.914453 0.015031 0.028 Uiso 1 1 calc R U . . .
C46 C 0.22394(12) 0.85637(8) 0.06644(8) 0.0192(3) Uani 1 1 d . . . . .
H46 H 0.282351 0.866721 0.052993 0.023 Uiso 1 1 calc R U . . .
C51 C 0.39863(11) 0.77533(7) 0.09541(7) 0.0159(3) Uani 1 1 d . . . . .
C52 C 0.48627(12) 0.79045(8) 0.11226(8) 0.0185(3) Uani 1 1 d . . . . .
H52 H 0.498384 0.801250 0.151068 0.022 Uiso 1 1 calc R U . . .
C53 C 0.55552(13) 0.78958(8) 0.07193(9) 0.0220(4) Uani 1 1 d . . . . .
H53 H 0.614974 0.800277 0.083074 0.026 Uiso 1 1 calc R U . . .
C54 C 0.53781(13) 0.77307(9) 0.01531(9) 0.0247(4) Uani 1 1 d . . . . .
H54 H 0.585271 0.772454 -0.012129 0.030 Uiso 1 1 calc R U . . .
C55 C 0.45105(14) 0.75749(9) -0.00129(9) 0.0257(4) Uani 1 1 d . . . . .
H55 H 0.439384 0.746327 -0.040059 0.031 Uiso 1 1 calc R U . . .
C56 C 0.38140(12) 0.75817(8) 0.03846(8) 0.0204(3) Uani 1 1 d . . . . .
H56 H 0.322222 0.747032 0.027119 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53206(3) 0.70247(2) 0.25010(2) 0.01739(8) Uani 1 1 d . . . . .
O3 O 0.46282(10) 0.69198(7) 0.20766(7) 0.0282(3) Uani 1 1 d . . . . .
O4 O 0.49062(9) 0.72929(7) 0.30005(6) 0.0274(3) Uani 1 1 d . . . . .
O5 O 0.60008(10) 0.74232(7) 0.22694(7) 0.0308(3) Uani 1 1 d . . . . .
O6 O 0.57449(12) 0.64702(8) 0.26532(7) 0.0354(4) Uani 1 1 d . . . . .
Cl2 Cl 0.23449(3) 0.40123(2) 0.49083(2) 0.02158(9) Uani 1 1 d . . . . .
O7 O 0.29463(10) 0.41608(7) 0.44432(6) 0.0294(3) Uani 1 1 d . . . . .
O8 O 0.14917(10) 0.38222(8) 0.46721(7) 0.0339(4) Uani 1 1 d . . . . .
O9 O 0.27265(11) 0.35412(8) 0.52522(8) 0.0408(4) Uani 1 1 d . . . . .
O10 O 0.22087(12) 0.45399(9) 0.52569(8) 0.0432(4) 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 O2 1.9367(12) . ?
Cu1 O1 1.9451(12) . ?
Cu1 N1 1.9985(15) . ?
Cu1 N2 2.0075(15) . ?
P1 O1 1.5211(13) . ?
P1 C21 1.7882(17) . ?
P1 C11 1.7961(17) . ?
P1 C1 1.8368(17) . ?
N1 C1 1.337(2) . ?
N1 C9 1.368(2) . ?
C1 C2 1.422(2) . ?
C2 C3 1.423(2) . ?
C2 C7 1.428(2) . ?
C3 C4 1.366(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(2) . ?
C8 C9 1.368(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C16 1.396(2) . ?
C11 C12 1.403(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.396(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 O2 1.5167(13) . ?
P2 C51 1.7838(17) . ?
P2 C41 1.7892(17) . ?
P2 C31 1.8329(17) . ?
N2 C31 1.336(2) . ?
N2 C39 1.366(2) . ?
C31 C32 1.421(2) . ?
C32 C33 1.418(2) . ?
C32 C37 1.423(2) . ?
C33 C34 1.371(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.411(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.421(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.414(3) . ?
C38 C39 1.369(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.395(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.400(2) . ?
C51 C56 1.400(2) . ?
C52 C53 1.391(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Cl1 O6 1.4336(16) . ?
Cl1 O3 1.4430(14) . ?
Cl1 O4 1.4431(14) . ?
Cl1 O5 1.4491(15) . ?
Cl2 O9 1.4370(16) . ?
Cl2 O7 1.4398(15) . ?
Cl2 O10 1.4437(18) . ?
Cl2 O8 1.4439(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 174.29(5) . . ?
O2 Cu1 N1 93.04(6) . . ?
O1 Cu1 N1 86.36(6) . . ?
O2 Cu1 N2 86.12(5) . . ?
O1 Cu1 N2 95.80(6) . . ?
N1 Cu1 N2 166.30(6) . . ?
O1 P1 C21 112.38(8) . . ?
O1 P1 C11 111.51(8) . . ?
C21 P1 C11 109.55(8) . . ?
O1 P1 C1 103.68(7) . . ?
C21 P1 C1 109.93(8) . . ?
C11 P1 C1 109.63(8) . . ?
P1 O1 Cu1 118.42(7) . . ?
C1 N1 C9 120.07(15) . . ?
C1 N1 Cu1 118.78(12) . . ?
C9 N1 Cu1 120.23(12) . . ?
N1 C1 C2 122.34(15) . . ?
N1 C1 P1 110.63(12) . . ?
C2 C1 P1 127.02(12) . . ?
C1 C2 C3 124.09(15) . . ?
C1 C2 C7 117.15(15) . . ?
C3 C2 C7 118.75(15) . . ?
C4 C3 C2 120.23(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.14(17) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.94(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.50(16) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 121.97(16) . . ?
C8 C7 C2 118.59(15) . . ?
C6 C7 C2 119.44(16) . . ?
C9 C8 C7 120.27(16) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 N1 121.46(16) . . ?
C8 C9 H9 119.3 . . ?
N1 C9 H9 119.3 . . ?
C16 C11 C12 119.84(16) . . ?
C16 C11 P1 117.28(13) . . ?
C12 C11 P1 122.86(13) . . ?
C13 C12 C11 119.57(16) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.41(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.99(17) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.26(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.92(17) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 119.82(16) . . ?
C26 C21 P1 117.31(14) . . ?
C22 C21 P1 122.85(13) . . ?
C23 C22 C21 119.61(17) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.30(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.13(18) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.05(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.07(18) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O2 P2 C51 116.17(8) . . ?
O2 P2 C41 109.60(8) . . ?
C51 P2 C41 107.76(8) . . ?
O2 P2 C31 104.13(7) . . ?
C51 P2 C31 111.41(8) . . ?
C41 P2 C31 107.46(8) . . ?
P2 O2 Cu1 118.45(7) . . ?
C31 N2 C39 119.55(15) . . ?
C31 N2 Cu1 118.51(11) . . ?
C39 N2 Cu1 121.57(12) . . ?
N2 C31 C32 122.67(16) . . ?
N2 C31 P2 111.03(12) . . ?
C32 C31 P2 126.13(13) . . ?
C33 C32 C31 123.43(16) . . ?
C33 C32 C37 119.13(16) . . ?
C31 C32 C37 117.44(16) . . ?
C34 C33 C32 120.38(17) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.62(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.38(17) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.47(18) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 122.71(17) . . ?
C38 C37 C32 118.31(16) . . ?
C36 C37 C32 118.99(17) . . ?
C39 C38 C37 120.15(17) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
N2 C39 C38 121.87(17) . . ?
N2 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C42 C41 C46 119.91(15) . . ?
C42 C41 P2 115.94(13) . . ?
C46 C41 P2 124.10(13) . . ?
C43 C42 C41 119.94(16) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.19(17) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.01(17) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.18(17) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 119.75(16) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C52 C51 C56 119.98(16) . . ?
C52 C51 P2 122.85(14) . . ?
C56 C51 P2 117.17(13) . . ?
C53 C52 C51 119.70(17) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 120.04(18) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.29(18) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 120.27(18) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 119.71(17) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
O6 Cl1 O3 109.93(10) . . ?
O6 Cl1 O4 110.34(10) . . ?
O3 Cl1 O4 108.23(9) . . ?
O6 Cl1 O5 108.42(10) . . ?
O3 Cl1 O5 110.03(10) . . ?
O4 Cl1 O5 109.90(9) . . ?
O9 Cl2 O7 109.94(10) . . ?
O9 Cl2 O10 109.95(12) . . ?
O7 Cl2 O10 108.62(11) . . ?
O9 Cl2 O8 109.97(10) . . ?
O7 Cl2 O8 109.06(10) . . ?
O10 Cl2 O8 109.27(11) . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/Toluene'
####################################################################### 
# 
# 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_P22019
_database_code_depnum_ccdc_archive 'CCDC 2218760'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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            'C73 H71 Cu2 F12 N4 O2 P5'
_chemical_formula_weight         1546.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   24.7829(8)
_cell_length_b                   14.8540(5)
_cell_length_c                   19.2868(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.6928(19)
_cell_angle_gamma                90
_cell_volume                     6952.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9500
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      68.28

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             3176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    2.544
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_T_max  0.3553
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            258032
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.820
_diffrn_reflns_theta_max         68.436
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12764
_reflns_number_gt                11654
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 Low quality crystal --> lquality data --> low quality structure.  
 Tried refinement in space group Pc; no significant improvement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+27.6755P] 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         12764
_refine_ls_number_parameters     1097
_refine_ls_number_restraints     3429
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2186
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.078
_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 0.71188(3) 0.52044(5) 0.31889(4) 0.0416(2) Uani 1 1 d . . . . .
Cu2 Cu 0.80545(3) 0.62095(5) 0.32066(4) 0.0429(2) Uani 1 1 d . U . . .
N4 N 0.6440(2) 0.4383(4) 0.2975(3) 0.0636(13) Uani 1 1 d . U . . .
C91 C 0.6063(4) 0.4071(7) 0.2631(4) 0.091(2) Uani 1 1 d . U . . .
C92 C 0.5608(5) 0.3512(9) 0.2248(5) 0.125(4) Uani 1 1 d . U . . .
H92A H 0.572076 0.322367 0.184309 0.187 Uiso 1 1 calc R U . . .
H92B H 0.528464 0.389220 0.207914 0.187 Uiso 1 1 calc R U . . .
H92C H 0.551539 0.304913 0.256655 0.187 Uiso 1 1 calc R U . . .
P1 P 0.70182(5) 0.57587(9) 0.20419(6) 0.0416(3) Uani 1 1 d . U . . .
C1 C 0.7648(2) 0.5852(4) 0.1696(3) 0.0435(11) Uani 1 1 d . U . . .
C2 C 0.7675(2) 0.5696(4) 0.0998(3) 0.0465(11) Uani 1 1 d . U . . .
H2 H 0.735517 0.550528 0.067142 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8177(2) 0.5819(4) 0.0767(3) 0.0506(12) Uani 1 1 d . U . . .
C4 C 0.8232(3) 0.5691(4) 0.0060(3) 0.0565(14) Uani 1 1 d . U . . .
H4 H 0.792937 0.546707 -0.027947 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8713(3) 0.5885(6) -0.0138(3) 0.0710(18) Uani 1 1 d . U . . .
H5 H 0.874166 0.581354 -0.061870 0.085 Uiso 1 1 calc R U . . .
C6 C 0.9165(3) 0.6190(6) 0.0357(4) 0.078(2) Uani 1 1 d . U . . .
H6 H 0.950126 0.630822 0.020941 0.093 Uiso 1 1 calc R U . . .
C7 C 0.9135(3) 0.6323(6) 0.1058(4) 0.076(2) Uani 1 1 d . U . . .
H7 H 0.944315 0.654269 0.139135 0.091 Uiso 1 1 calc R U . . .
C8 C 0.8632(2) 0.6121(5) 0.1263(3) 0.0572(14) Uani 1 1 d . U . . .
C9 C 0.8574(2) 0.6243(5) 0.1984(3) 0.0561(14) Uani 1 1 d . U . . .
H9 H 0.888658 0.642955 0.232418 0.067 Uiso 1 1 calc R U . . .
N1 N 0.81034(18) 0.6106(3) 0.2193(2) 0.0474(10) Uani 1 1 d . U . . .
C11 C 0.6734(2) 0.6893(4) 0.1950(3) 0.0449(11) Uani 1 1 d . U . . .
C12 C 0.6212(2) 0.7008(4) 0.2098(3) 0.0500(12) Uani 1 1 d . U . . .
H12 H 0.600980 0.649723 0.219843 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5982(3) 0.7860(4) 0.2100(3) 0.0560(13) Uani 1 1 d . U . . .
H13 H 0.562815 0.793345 0.221019 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6273(3) 0.8604(4) 0.1940(3) 0.0573(13) Uani 1 1 d . U . . .
H14 H 0.611873 0.918906 0.194645 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6780(2) 0.8499(4) 0.1772(3) 0.0517(12) Uani 1 1 d . U . . .
H15 H 0.696863 0.900842 0.164102 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7023(2) 0.7646(4) 0.1792(3) 0.0473(11) Uani 1 1 d . U . . .
H16 H 0.738316 0.758076 0.169808 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6565(2) 0.5136(4) 0.1335(3) 0.0481(11) Uani 1 1 d . U . . .
C22 C 0.6205(3) 0.5547(5) 0.0791(3) 0.0652(16) Uani 1 1 d . U . . .
H22 H 0.617604 0.618434 0.077424 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5882(3) 0.5027(6) 0.0262(4) 0.081(2) Uani 1 1 d . U . . .
H23 H 0.563446 0.531556 -0.011271 0.097 Uiso 1 1 calc R U . . .
C24 C 0.5914(3) 0.4123(6) 0.0274(4) 0.0773(18) Uani 1 1 d . U . . .
H24 H 0.567798 0.377925 -0.007719 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6281(4) 0.3704(6) 0.0783(4) 0.082(2) Uani 1 1 d . U . . .
H25 H 0.631645 0.306748 0.077900 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6611(3) 0.4219(5) 0.1320(4) 0.0694(17) Uani 1 1 d . U . . .
H26 H 0.686971 0.392342 0.167785 0.083 Uiso 1 1 calc R U . . .
P2 P 0.70511(5) 0.62911(9) 0.40231(6) 0.0414(3) Uani 1 1 d . U . . .
C31 C 0.7256(2) 0.7400(4) 0.3751(2) 0.0416(10) Uani 1 1 d . U . . .
C32 C 0.6979(2) 0.8178(4) 0.3795(3) 0.0452(11) Uani 1 1 d . U . . .
H32 H 0.665488 0.817312 0.398703 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7170(2) 0.9001(4) 0.3554(3) 0.0465(11) Uani 1 1 d . U . . .
C34 C 0.6896(3) 0.9830(4) 0.3567(3) 0.0556(13) Uani 1 1 d . U . . .
H34 H 0.656726 0.985967 0.374782 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7104(3) 1.0596(4) 0.3320(3) 0.0652(15) Uani 1 1 d . U . . .
H35 H 0.691644 1.115285 0.332861 0.078 Uiso 1 1 calc R U . . .
C36 C 0.7592(3) 1.0561(4) 0.3055(3) 0.0663(16) Uani 1 1 d . U . . .
H36 H 0.773035 1.109576 0.288466 0.080 Uiso 1 1 calc R U . . .
C37 C 0.7869(3) 0.9772(4) 0.3038(3) 0.0598(14) Uani 1 1 d . U . . .
H37 H 0.819944 0.975904 0.285935 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7662(2) 0.8965(4) 0.3289(3) 0.0484(11) Uani 1 1 d . U . . .
C39 C 0.7915(2) 0.8132(4) 0.3253(3) 0.0461(11) Uani 1 1 d . U . . .
H39 H 0.824146 0.811432 0.306595 0.055 Uiso 1 1 calc R U . . .
N2 N 0.77267(17) 0.7362(3) 0.3464(2) 0.0416(9) Uani 1 1 d . U . . .
C41 C 0.7508(2) 0.6121(4) 0.4889(3) 0.0438(11) Uani 1 1 d . U . . .
C42 C 0.7925(2) 0.6713(4) 0.5192(3) 0.0498(12) Uani 1 1 d . U . . .
H42 H 0.797645 0.725791 0.495632 0.060 Uiso 1 1 calc R U . . .
C43 C 0.8265(2) 0.6512(5) 0.5839(3) 0.0553(13) Uani 1 1 d . U . . .
H43 H 0.854720 0.692039 0.604514 0.066 Uiso 1 1 calc R U . . .
C44 C 0.8194(2) 0.5722(5) 0.6182(3) 0.0574(14) Uani 1 1 d . U . . .
H44 H 0.843154 0.558132 0.662036 0.069 Uiso 1 1 calc R U . . .
C45 C 0.7781(3) 0.5137(5) 0.5891(3) 0.0601(14) Uani 1 1 d . U . . .
H45 H 0.772732 0.459790 0.613378 0.072 Uiso 1 1 calc R U . . .
C46 C 0.7441(3) 0.5332(4) 0.5246(3) 0.0556(13) Uani 1 1 d . U . . .
H46 H 0.715954 0.492001 0.504476 0.067 Uiso 1 1 calc R U . . .
C51 C 0.6387(2) 0.6518(4) 0.4261(3) 0.0458(11) Uani 1 1 d . U . . .
C52 C 0.6345(2) 0.6880(4) 0.4904(3) 0.0527(13) Uani 1 1 d . U . . .
H52 H 0.666877 0.698988 0.525102 0.063 Uiso 1 1 calc R U . . .
C53 C 0.5832(2) 0.7086(5) 0.5051(3) 0.0608(15) Uani 1 1 d . U . . .
H53 H 0.580577 0.732456 0.549937 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5355(2) 0.6939(5) 0.4533(3) 0.0651(16) Uani 1 1 d . U . . .
H54 H 0.500452 0.710019 0.462214 0.078 Uiso 1 1 calc R U . . .
C55 C 0.5398(2) 0.6567(5) 0.3905(3) 0.0654(17) Uani 1 1 d . U . . .
H55 H 0.507375 0.644909 0.356039 0.079 Uiso 1 1 calc R U . . .
C56 C 0.5908(2) 0.6354(5) 0.3758(3) 0.0571(14) Uani 1 1 d . U . . .
H56 H 0.593139 0.609583 0.331403 0.068 Uiso 1 1 calc R U . . .
P3 P 0.78348(5) 0.42187(9) 0.35743(7) 0.0424(3) Uani 1 1 d . U . . .
C61 C 0.8435(2) 0.4708(4) 0.4172(3) 0.0444(11) Uani 1 1 d . U . . .
C62 C 0.8729(2) 0.4310(4) 0.4773(3) 0.0488(12) Uani 1 1 d . U . . .
H62 H 0.864250 0.371281 0.488801 0.059 Uiso 1 1 calc R U . . .
C63 C 0.9161(2) 0.4781(4) 0.5225(3) 0.0501(12) Uani 1 1 d . U . . .
C64 C 0.9462(3) 0.4411(5) 0.5864(3) 0.0633(15) Uani 1 1 d . U . . .
H64 H 0.939614 0.381304 0.600048 0.076 Uiso 1 1 calc R U . . .
C65 C 0.9856(3) 0.4948(6) 0.6285(3) 0.0678(16) Uani 1 1 d . U . . .
H65 H 1.005407 0.471228 0.672070 0.081 Uiso 1 1 calc R U . . .
C66 C 0.9971(3) 0.5817(6) 0.6092(3) 0.0685(16) Uani 1 1 d . U . . .
H66 H 1.023898 0.616893 0.639694 0.082 Uiso 1 1 calc R U . . .
C67 C 0.9698(2) 0.6166(5) 0.5462(3) 0.0597(14) Uani 1 1 d . U . . .
H67 H 0.978613 0.675228 0.532369 0.072 Uiso 1 1 calc R U . . .
C68 C 0.9284(2) 0.5657(4) 0.5015(3) 0.0496(12) Uani 1 1 d . U . . .
C69 C 0.8968(2) 0.6001(4) 0.4392(3) 0.0480(12) Uani 1 1 d . U . . .
H69 H 0.905531 0.658695 0.425068 0.058 Uiso 1 1 calc R U . . .
N3 N 0.85548(17) 0.5573(3) 0.3981(2) 0.0456(9) Uani 1 1 d . U . . .
C71 C 0.8113(2) 0.3744(4) 0.2841(3) 0.0457(11) Uani 1 1 d . U . . .
C72 C 0.8592(2) 0.4059(4) 0.2658(3) 0.0513(13) Uani 1 1 d . U . . .
H72 H 0.881340 0.449096 0.294959 0.062 Uiso 1 1 calc R U . . .
C73 C 0.8750(2) 0.3746(5) 0.2055(3) 0.0596(14) Uani 1 1 d . U . . .
H73 H 0.907823 0.396673 0.193351 0.072 Uiso 1 1 calc R U . . .
C74 C 0.8431(3) 0.3111(5) 0.1622(3) 0.0699(17) Uani 1 1 d . U . . .
H74 H 0.853669 0.290212 0.120271 0.084 Uiso 1 1 calc R U . . .
C75 C 0.7959(3) 0.2790(6) 0.1814(4) 0.0717(18) Uani 1 1 d . U . . .
H75 H 0.774393 0.234506 0.152974 0.086 Uiso 1 1 calc R U . . .
C76 C 0.7793(2) 0.3104(5) 0.2413(3) 0.0581(14) Uani 1 1 d . U . . .
H76 H 0.746271 0.288576 0.253182 0.070 Uiso 1 1 calc R U . . .
C81 C 0.7674(2) 0.3230(4) 0.4055(3) 0.0491(12) Uani 1 1 d . U . . .
C82 C 0.7187(3) 0.3222(4) 0.4305(3) 0.0572(14) Uani 1 1 d . U . . .
H82 H 0.693650 0.370964 0.419248 0.069 Uiso 1 1 calc R U . . .
C83 C 0.7058(3) 0.2517(5) 0.4716(3) 0.0671(16) Uani 1 1 d . U . . .
H83 H 0.672351 0.252391 0.488587 0.081 Uiso 1 1 calc R U . . .
C84 C 0.7415(3) 0.1817(5) 0.4873(3) 0.0712(17) Uani 1 1 d . U . . .
H84 H 0.733300 0.133872 0.516286 0.085 Uiso 1 1 calc R U . . .
C85 C 0.7902(3) 0.1793(5) 0.4613(4) 0.0703(16) Uani 1 1 d . U . . .
H85 H 0.814847 0.130000 0.472237 0.084 Uiso 1 1 calc R U . . .
C86 C 0.8023(3) 0.2496(4) 0.4193(3) 0.0589(14) Uani 1 1 d . U . . .
H86 H 0.834661 0.247227 0.400066 0.071 Uiso 1 1 calc R U . . .
P4 P 0.9562(3) 0.8274(5) 0.3036(3) 0.0585(14) Uani 0.661(18) 1 d D U P A 1
F1 F 0.9933(4) 0.9063(6) 0.2826(5) 0.075(2) Uani 0.661(18) 1 d D U P A 1
F2 F 0.9182(3) 0.7504(6) 0.3249(4) 0.076(2) Uani 0.661(18) 1 d D U P A 1
F3 F 0.9024(3) 0.8825(9) 0.2695(6) 0.113(4) Uani 0.661(18) 1 d D U P A 1
F4 F 0.9552(5) 0.7814(7) 0.2296(4) 0.112(4) Uani 0.661(18) 1 d D U P A 1
F5 F 1.0099(3) 0.7741(7) 0.3376(5) 0.083(3) Uani 0.661(18) 1 d D U P A 1
F6 F 0.9551(5) 0.8774(6) 0.3761(4) 0.088(3) Uani 0.661(18) 1 d D U P A 1
P4A P 0.9633(6) 0.8149(11) 0.3156(9) 0.071(3) Uani 0.339(18) 1 d . U P A 2
F1A F 0.9864(9) 0.9059(11) 0.2938(13) 0.101(6) Uani 0.339(18) 1 d D U P A 2
F2A F 0.9375(9) 0.7199(13) 0.3318(10) 0.121(6) Uani 0.339(18) 1 d D U P A 2
F3A F 0.9064(5) 0.8307(15) 0.2566(8) 0.090(5) Uani 0.339(18) 1 d D U P A 2
F4A F 0.9858(9) 0.7646(13) 0.2520(10) 0.117(5) Uani 0.339(18) 1 d D U P A 2
F5A F 1.0174(6) 0.7926(15) 0.3668(11) 0.098(6) Uani 0.339(18) 1 d D U P A 2
F6A F 0.9373(8) 0.8602(16) 0.3722(9) 0.116(6) Uani 0.339(18) 1 d D U P A 2
P5 P 0.46621(9) 0.5790(2) 0.18869(12) 0.0857(9) Uani 0.863(6) 1 d D U P B 1
F7 F 0.4968(2) 0.5895(7) 0.1253(3) 0.158(3) Uani 0.863(6) 1 d D U P B 1
F8 F 0.4336(3) 0.5698(5) 0.2512(3) 0.110(2) Uani 0.863(6) 1 d D U P B 1
F9 F 0.5198(2) 0.5380(5) 0.2377(4) 0.134(3) Uani 0.863(6) 1 d D U P B 1
F10 F 0.4876(3) 0.6743(4) 0.2173(3) 0.111(2) Uani 0.863(6) 1 d D U P B 1
F11 F 0.41180(18) 0.6194(4) 0.1410(3) 0.0941(17) Uani 0.863(6) 1 d D U P B 1
F12 F 0.4472(3) 0.4806(4) 0.1622(4) 0.152(3) Uani 0.863(6) 1 d D U P B 1
P5A P 0.4513(12) 0.660(2) 0.1798(14) 0.129(6) Uani 0.137(6) 1 d . U P B 2
F7A F 0.4868(14) 0.669(3) 0.1361(16) 0.133(8) Uani 0.137(6) 1 d D U P B 2
F8A F 0.4637(15) 0.542(2) 0.2587(14) 0.115(9) Uani 0.137(6) 1 d D U P B 2
F9A F 0.5335(11) 0.559(3) 0.2020(19) 0.128(9) Uani 0.137(6) 1 d D U P B 2
F10A F 0.5031(16) 0.677(2) 0.2544(17) 0.158(13) Uani 0.137(6) 1 d D U P B 2
F11A F 0.4174(12) 0.653(3) 0.194(2) 0.138(8) Uani 0.137(6) 1 d D U P B 2
F12A F 0.4479(14) 0.534(2) 0.1404(15) 0.120(8) Uani 0.137(6) 1 d D U P B 2
C2S C 0.3528(5) 0.6169(7) 0.3597(4) 0.083(3) Uani 0.895(8) 1 d D U P C 1
H2S1 H 0.343397 0.576627 0.318846 0.124 Uiso 0.895(8) 1 calc R U P C 1
H2S2 H 0.319032 0.635678 0.374764 0.124 Uiso 0.895(8) 1 calc R U P C 1
H2S3 H 0.371905 0.670109 0.346634 0.124 Uiso 0.895(8) 1 calc R U P C 1
C1S C 0.3883(4) 0.5703(6) 0.4173(4) 0.073(2) Uani 0.895(8) 1 d D U P C 1
H1S1 H 0.369317 0.516075 0.430180 0.087 Uiso 0.895(8) 1 calc R U P C 1
H1S2 H 0.422285 0.550568 0.402000 0.087 Uiso 0.895(8) 1 calc R U P C 1
O1S O 0.4022(2) 0.6269(4) 0.4762(2) 0.0673(15) Uani 0.895(8) 1 d D U P C 1
C3S C 0.4355(4) 0.5874(6) 0.5348(4) 0.088(3) Uani 0.895(8) 1 d D U P C 1
H3S1 H 0.468718 0.562509 0.520516 0.105 Uiso 0.895(8) 1 calc R U P C 1
H3S2 H 0.415342 0.536672 0.550950 0.105 Uiso 0.895(8) 1 calc R U P C 1
C4S C 0.4528(4) 0.6493(8) 0.5934(4) 0.102(3) Uani 0.895(8) 1 d D U P C 1
H4S1 H 0.476078 0.617346 0.632923 0.152 Uiso 0.895(8) 1 calc R U P C 1
H4S2 H 0.473621 0.699014 0.578253 0.152 Uiso 0.895(8) 1 calc R U P C 1
H4S3 H 0.420196 0.673153 0.608715 0.152 Uiso 0.895(8) 1 calc R U P C 1
C2T C 0.373(5) 0.620(6) 0.378(3) 0.083(3) Uani 0.105(8) 1 d D U P C 2
H2T1 H 0.381124 0.612840 0.330877 0.124 Uiso 0.105(8) 1 calc R U P C 2
H2T2 H 0.333446 0.619179 0.375575 0.124 Uiso 0.105(8) 1 calc R U P C 2
H2T3 H 0.388287 0.678019 0.398193 0.124 Uiso 0.105(8) 1 calc R U P C 2
C1T C 0.399(3) 0.548(6) 0.423(2) 0.078(6) Uani 0.105(8) 1 d D U P C 2
H1T1 H 0.384181 0.489855 0.402246 0.093 Uiso 0.105(8) 1 calc R U P C 2
H1T2 H 0.438958 0.548626 0.424837 0.093 Uiso 0.105(8) 1 calc R U P C 2
O1T O 0.3902(19) 0.552(4) 0.492(2) 0.088(5) Uani 0.105(8) 1 d D U P C 2
C3T C 0.435(2) 0.551(7) 0.547(2) 0.089(6) Uani 0.105(8) 1 d D U P C 2
H3T1 H 0.463487 0.593357 0.535343 0.107 Uiso 0.105(8) 1 calc R U P C 2
H3T2 H 0.451674 0.490161 0.550384 0.107 Uiso 0.105(8) 1 calc R U P C 2
C4T C 0.424(3) 0.576(7) 0.615(2) 0.098(11) Uani 0.105(8) 1 d D U P C 2
H4T1 H 0.457538 0.573711 0.650766 0.146 Uiso 0.105(8) 1 calc R U P C 2
H4T2 H 0.408447 0.637137 0.611846 0.146 Uiso 0.105(8) 1 calc R U P C 2
H4T3 H 0.396618 0.533798 0.626907 0.146 Uiso 0.105(8) 1 calc R U P C 2
C6S C 0.9314(11) 1.1488(19) 0.5072(9) 0.113(7) Uani 0.585(13) 1 d D U P D 1
H6S1 H 0.922146 1.100081 0.537031 0.169 Uiso 0.585(13) 1 calc R U P D 1
H6S2 H 0.967337 1.174224 0.529028 0.169 Uiso 0.585(13) 1 calc R U P D 1
H6S3 H 0.903208 1.195909 0.502600 0.169 Uiso 0.585(13) 1 calc R U P D 1
C5S C 0.9336(8) 1.1139(13) 0.4382(9) 0.094(4) Uani 0.585(13) 1 d D U P D 1
H5S1 H 0.961565 1.065350 0.443533 0.113 Uiso 0.585(13) 1 calc R U P D 1
H5S2 H 0.897487 1.087018 0.417125 0.113 Uiso 0.585(13) 1 calc R U P D 1
O2S O 0.9463(5) 1.1773(9) 0.3933(5) 0.080(3) Uani 0.585(13) 1 d D U P D 1
C7S C 0.9205(4) 1.1757(9) 0.3225(5) 0.065(3) Uani 0.585(13) 1 d D U P D 1
H7S1 H 0.931315 1.231055 0.300178 0.078 Uiso 0.585(13) 1 calc R U P D 1
H7S2 H 0.880312 1.179235 0.320119 0.078 Uiso 0.585(13) 1 calc R U P D 1
C8S C 0.9304(5) 1.1007(8) 0.2798(6) 0.070(3) Uani 0.585(13) 1 d D U P D 1
H8S1 H 0.909619 1.108820 0.231274 0.104 Uiso 0.585(13) 1 calc R U P D 1
H8S2 H 0.969875 1.097031 0.279429 0.104 Uiso 0.585(13) 1 calc R U P D 1
H8S3 H 0.918612 1.044947 0.299472 0.104 Uiso 0.585(13) 1 calc R U P D 1
C6T C 0.9391(8) 1.1279(19) 0.4927(10) 0.072(5) Uani 0.415(13) 1 d D U P D 2
H6T1 H 0.929286 1.076536 0.519569 0.108 Uiso 0.415(13) 1 calc R U P D 2
H6T2 H 0.979108 1.136761 0.504199 0.108 Uiso 0.415(13) 1 calc R U P D 2
H6T3 H 0.920696 1.182169 0.505102 0.108 Uiso 0.415(13) 1 calc R U P D 2
C5T C 0.9218(12) 1.1104(18) 0.4180(10) 0.093(5) Uani 0.415(13) 1 d D U P D 2
H5T1 H 0.939863 1.054664 0.406089 0.111 Uiso 0.415(13) 1 calc R U P D 2
H5T2 H 0.881487 1.100045 0.406991 0.111 Uiso 0.415(13) 1 calc R U P D 2
O2T O 0.9340(8) 1.1791(15) 0.3765(9) 0.100(4) Uani 0.415(13) 1 d D U P D 2
C7T C 0.9374(7) 1.1581(19) 0.3079(10) 0.095(5) Uani 0.415(13) 1 d D U P D 2
H7T1 H 0.962380 1.105892 0.308976 0.114 Uiso 0.415(13) 1 calc R U P D 2
H7T2 H 0.954274 1.209584 0.287645 0.114 Uiso 0.415(13) 1 calc R U P D 2
C8T C 0.8856(6) 1.1369(11) 0.2612(8) 0.072(4) Uani 0.415(13) 1 d D U P D 2
H8T1 H 0.892154 1.122929 0.213877 0.109 Uiso 0.415(13) 1 calc R U P D 2
H8T2 H 0.868870 1.084683 0.279639 0.109 Uiso 0.415(13) 1 calc R U P D 2
H8T3 H 0.860744 1.188631 0.258255 0.109 Uiso 0.415(13) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.051(5) . ?
Cu1 P3 2.3045(15) . ?
Cu1 P2 2.3091(15) . ?
Cu1 P1 2.3259(14) . ?
Cu1 Cu2 2.7523(10) . ?
Cu2 N3 1.978(4) . ?
Cu2 N1 1.989(4) . ?
Cu2 N2 2.001(4) . ?
N4 C91 1.131(10) . ?
C91 C92 1.472(13) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
P1 C11 1.820(6) . ?
P1 C1 1.823(5) . ?
P1 C21 1.831(5) . ?
C1 N1 1.377(7) . ?
C1 C2 1.381(7) . ?
C2 C3 1.415(7) . ?
C2 H2 0.9500 . ?
C3 C8 1.397(8) . ?
C3 C4 1.410(8) . ?
C4 C5 1.355(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(8) . ?
C9 N1 1.325(7) . ?
C9 H9 0.9500 . ?
C11 C12 1.392(7) . ?
C11 C16 1.395(8) . ?
C12 C13 1.388(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.368(9) . ?
C21 C22 1.376(8) . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.344(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.346(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 C51 1.827(5) . ?
P2 C31 1.832(5) . ?
P2 C41 1.834(5) . ?
C31 C32 1.356(8) . ?
C31 N2 1.389(6) . ?
C32 C33 1.423(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(8) . ?
C33 C38 1.415(8) . ?
C34 C35 1.372(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.428(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(8) . ?
C39 N2 1.331(7) . ?
C39 H39 0.9500 . ?
C41 C46 1.386(8) . ?
C41 C42 1.392(8) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.374(7) . ?
C51 C56 1.394(8) . ?
C52 C53 1.390(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.356(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 C81 1.823(6) . ?
P3 C71 1.835(5) . ?
P3 C61 1.838(5) . ?
C61 C62 1.371(7) . ?
C61 N3 1.385(7) . ?
C62 C63 1.420(8) . ?
C62 H62 0.9500 . ?
C63 C68 1.414(9) . ?
C63 C64 1.416(7) . ?
C64 C65 1.388(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.366(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.417(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(7) . ?
C69 N3 1.323(7) . ?
C69 H69 0.9500 . ?
C71 C72 1.389(8) . ?
C71 C76 1.396(8) . ?
C72 C73 1.380(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.385(8) . ?
C81 C82 1.386(8) . ?
C82 C83 1.391(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.360(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.398(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
P4 F5 1.574(6) . ?
P4 F4 1.578(6) . ?
P4 F2 1.587(6) . ?
P4 F6 1.588(6) . ?
P4 F3 1.589(6) . ?
P4 F1 1.593(6) . ?
P4A F6A 1.531(17) . ?
P4A F5A 1.532(16) . ?
P4A F1A 1.557(16) . ?
P4A F2A 1.607(16) . ?
P4A F4A 1.628(17) . ?
P4A F3A 1.640(16) . ?
P5 F7 1.572(5) . ?
P5 F10 1.572(5) . ?
P5 F9 1.586(5) . ?
P5 F8 1.588(5) . ?
P5 F11 1.588(5) . ?
P5 F12 1.589(5) . ?
P5A F11A 0.94(3) . ?
P5A F7A 1.34(4) . ?
P5A F10A 1.74(4) . ?
P5A F12A 2.01(5) . ?
C2S C1S 1.446(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C1S O1S 1.400(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
O1S C3S 1.386(7) . ?
C3S C4S 1.453(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C2T C1T 1.445(10) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
C1T O1T 1.379(10) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
O1T C3T 1.379(10) . ?
C3T C4T 1.446(10) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
C6S C5S 1.440(10) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C5S O2S 1.359(8) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
O2S C7S 1.386(8) . ?
C7S C8S 1.436(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C6T C5T 1.442(10) . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
C5T O2T 1.367(9) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
O2T C7T 1.379(9) . ?
C7T C8T 1.444(10) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9800 . ?
C8T H8T2 0.9800 . ?
C8T H8T3 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
N4 Cu1 P3 103.48(18) . . ?
N4 Cu1 P2 112.56(16) . . ?
P3 Cu1 P2 112.29(5) . . ?
N4 Cu1 P1 95.40(16) . . ?
P3 Cu1 P1 117.31(5) . . ?
P2 Cu1 P1 113.98(6) . . ?
N4 Cu1 Cu2 168.44(15) . . ?
P3 Cu1 Cu2 75.46(4) . . ?
P2 Cu1 Cu2 78.01(4) . . ?
P1 Cu1 Cu2 75.37(4) . . ?
N3 Cu2 N1 123.48(18) . . ?
N3 Cu2 N2 116.45(17) . . ?
N1 Cu2 N2 114.77(18) . . ?
N3 Cu2 Cu1 98.49(13) . . ?
N1 Cu2 Cu1 99.48(13) . . ?
N2 Cu2 Cu1 94.81(12) . . ?
C91 N4 Cu1 155.4(6) . . ?
N4 C91 C92 169.6(11) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C11 P1 C1 103.7(2) . . ?
C11 P1 C21 103.2(3) . . ?
C1 P1 C21 102.0(2) . . ?
C11 P1 Cu1 112.64(16) . . ?
C1 P1 Cu1 116.12(17) . . ?
C21 P1 Cu1 117.40(19) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 P1 114.0(4) . . ?
C2 C1 P1 123.9(4) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C8 C3 C4 118.9(5) . . ?
C8 C3 C2 117.7(5) . . ?
C4 C3 C2 123.4(5) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.8(6) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C3 C8 C7 120.8(5) . . ?
C3 C8 C9 118.6(5) . . ?
C7 C8 C9 120.6(5) . . ?
N1 C9 C8 122.8(5) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 N1 C1 118.5(5) . . ?
C9 N1 Cu2 121.4(4) . . ?
C1 N1 Cu2 120.1(3) . . ?
C12 C11 C16 119.1(5) . . ?
C12 C11 P1 116.8(4) . . ?
C16 C11 P1 123.9(4) . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C26 C21 C22 117.9(6) . . ?
C26 C21 P1 118.6(5) . . ?
C22 C21 P1 123.3(5) . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 121.1(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.3(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C51 P2 C31 102.9(2) . . ?
C51 P2 C41 102.6(2) . . ?
C31 P2 C41 103.2(2) . . ?
C51 P2 Cu1 120.05(18) . . ?
C31 P2 Cu1 111.40(16) . . ?
C41 P2 Cu1 114.79(18) . . ?
C32 C31 N2 122.4(5) . . ?
C32 C31 P2 125.0(4) . . ?
N2 C31 P2 112.5(4) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C38 119.6(5) . . ?
C34 C33 C32 123.5(5) . . ?
C38 C33 C32 117.0(5) . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C33 118.8(5) . . ?
C39 C38 C37 122.0(5) . . ?
C33 C38 C37 119.1(5) . . ?
N2 C39 C38 123.8(5) . . ?
N2 C39 H39 118.1 . . ?
C38 C39 H39 118.1 . . ?
C39 N2 C31 117.6(5) . . ?
C39 N2 Cu2 118.3(3) . . ?
C31 N2 Cu2 123.3(4) . . ?
C46 C41 C42 118.5(5) . . ?
C46 C41 P2 117.0(4) . . ?
C42 C41 P2 124.4(4) . . ?
C43 C42 C41 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 119.1(5) . . ?
C52 C51 P2 122.5(4) . . ?
C56 C51 P2 118.4(4) . . ?
C51 C52 C53 120.7(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 119.7(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 119.5(6) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C81 P3 C71 103.7(3) . . ?
C81 P3 C61 103.4(2) . . ?
C71 P3 C61 104.7(2) . . ?
C81 P3 Cu1 116.22(19) . . ?
C71 P3 Cu1 112.35(17) . . ?
C61 P3 Cu1 115.04(18) . . ?
C62 C61 N3 121.3(5) . . ?
C62 C61 P3 125.7(5) . . ?
N3 C61 P3 113.0(4) . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C68 C63 C64 120.0(6) . . ?
C68 C63 C62 117.2(5) . . ?
C64 C63 C62 122.8(6) . . ?
C65 C64 C63 118.1(7) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C64 C65 C66 122.3(6) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C67 C66 C65 119.9(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.4(7) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C63 117.9(5) . . ?
C69 C68 C67 122.7(6) . . ?
C63 C68 C67 119.3(5) . . ?
N3 C69 C68 124.9(6) . . ?
N3 C69 H69 117.6 . . ?
C68 C69 H69 117.6 . . ?
C69 N3 C61 117.9(5) . . ?
C69 N3 Cu2 120.8(4) . . ?
C61 N3 Cu2 120.6(3) . . ?
C72 C71 C76 119.5(5) . . ?
C72 C71 P3 122.7(4) . . ?
C76 C71 P3 117.5(4) . . ?
C73 C72 C71 120.2(6) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 120.7(6) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 118.6(6) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
C74 C75 C76 121.3(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C75 C76 C71 119.6(6) . . ?
C75 C76 H76 120.2 . . ?
C71 C76 H76 120.2 . . ?
C86 C81 C82 118.7(6) . . ?
C86 C81 P3 122.6(5) . . ?
C82 C81 P3 118.6(4) . . ?
C81 C82 C83 121.5(6) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C84 C83 C82 119.2(6) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C83 C84 C85 120.6(6) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 119.6(6) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C81 C86 C85 120.2(6) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
F5 P4 F4 90.8(5) . . ?
F5 P4 F2 91.5(5) . . ?
F4 P4 F2 91.1(4) . . ?
F5 P4 F6 91.9(4) . . ?
F4 P4 F6 177.2(6) . . ?
F2 P4 F6 89.6(4) . . ?
F5 P4 F3 179.2(6) . . ?
F4 P4 F3 89.5(5) . . ?
F2 P4 F3 89.2(4) . . ?
F6 P4 F3 87.8(5) . . ?
F5 P4 F1 89.6(4) . . ?
F4 P4 F1 89.5(5) . . ?
F2 P4 F1 178.8(6) . . ?
F6 P4 F1 89.7(4) . . ?
F3 P4 F1 89.7(4) . . ?
F6A P4A F5A 94.3(10) . . ?
F6A P4A F1A 92.4(11) . . ?
F5A P4A F1A 92.3(9) . . ?
F6A P4A F2A 90.3(9) . . ?
F5A P4A F2A 90.9(9) . . ?
F1A P4A F2A 175.7(13) . . ?
F6A P4A F4A 175.2(12) . . ?
F5A P4A F4A 89.9(9) . . ?
F1A P4A F4A 89.7(9) . . ?
F2A P4A F4A 87.4(10) . . ?
F6A P4A F3A 90.2(9) . . ?
F5A P4A F3A 174.8(13) . . ?
F1A P4A F3A 90.0(9) . . ?
F2A P4A F3A 86.6(8) . . ?
F4A P4A F3A 85.5(9) . . ?
F7 P5 F10 90.2(4) . . ?
F7 P5 F9 91.4(4) . . ?
F10 P5 F9 87.4(3) . . ?
F7 P5 F8 178.2(4) . . ?
F10 P5 F8 89.8(3) . . ?
F9 P5 F8 90.4(4) . . ?
F7 P5 F11 89.9(3) . . ?
F10 P5 F11 92.8(3) . . ?
F9 P5 F11 178.7(4) . . ?
F8 P5 F11 88.2(3) . . ?
F7 P5 F12 89.9(4) . . ?
F10 P5 F12 177.2(4) . . ?
F9 P5 F12 89.8(4) . . ?
F8 P5 F12 90.1(4) . . ?
F11 P5 F12 90.0(3) . . ?
F11A P5A F7A 158(4) . . ?
F11A P5A F10A 110(3) . . ?
F7A P5A F10A 92.2(19) . . ?
F11A P5A F12A 92(3) . . ?
F7A P5A F12A 81(2) . . ?
F10A P5A F12A 115(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C1S C2S 110.3(7) . . ?
O1S C1S H1S1 109.6 . . ?
C2S C1S H1S1 109.6 . . ?
O1S C1S H1S2 109.6 . . ?
C2S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
C3S O1S C1S 114.5(6) . . ?
O1S C3S C4S 113.5(8) . . ?
O1S C3S H3S1 108.9 . . ?
C4S C3S H3S1 108.9 . . ?
O1S C3S H3S2 108.9 . . ?
C4S C3S H3S2 108.9 . . ?
H3S1 C3S H3S2 107.7 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O1T C1T C2T 113.9(15) . . ?
O1T C1T H1T1 108.8 . . ?
C2T C1T H1T1 108.8 . . ?
O1T C1T H1T2 108.8 . . ?
C2T C1T H1T2 108.8 . . ?
H1T1 C1T H1T2 107.7 . . ?
C3T O1T C1T 118.3(17) . . ?
O1T C3T C4T 114.1(14) . . ?
O1T C3T H3T1 108.7 . . ?
C4T C3T H3T1 108.7 . . ?
O1T C3T H3T2 108.7 . . ?
C4T C3T H3T2 108.7 . . ?
H3T1 C3T H3T2 107.6 . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
O2S C5S C6S 113.4(11) . . ?
O2S C5S H5S1 108.9 . . ?
C6S C5S H5S1 108.9 . . ?
O2S C5S H5S2 108.9 . . ?
C6S C5S H5S2 108.9 . . ?
H5S1 C5S H5S2 107.7 . . ?
C5S O2S C7S 119.8(10) . . ?
O2S C7S C8S 118.7(10) . . ?
O2S C7S H7S1 107.6 . . ?
C8S C7S H7S1 107.6 . . ?
O2S C7S H7S2 107.6 . . ?
C8S C7S H7S2 107.6 . . ?
H7S1 C7S H7S2 107.1 . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?
O2T C5T C6T 113.2(12) . . ?
O2T C5T H5T1 108.9 . . ?
C6T C5T H5T1 108.9 . . ?
O2T C5T H5T2 108.9 . . ?
C6T C5T H5T2 108.9 . . ?
H5T1 C5T H5T2 107.8 . . ?
C5T O2T C7T 117.1(14) . . ?
O2T C7T C8T 115.5(12) . . ?
O2T C7T H7T1 108.4 . . ?
C8T C7T H7T1 108.4 . . ?
O2T C7T H7T2 108.4 . . ?
C8T C7T H7T2 108.4 . . ?
H7T1 C7T H7T2 107.5 . . ?
C7T C8T H8T1 109.5 . . ?
C7T C8T H8T2 109.5 . . ?
H8T1 C8T H8T2 109.5 . . ?
C7T C8T H8T3 109.5 . . ?
H8T1 C8T H8T3 109.5 . . ?
H8T2 C8T H8T3 109.5 . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Diethyl Ether'
####################################################################### 
# 
# 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_P22036
_database_code_depnum_ccdc_archive 'CCDC 2218765'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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         
'0.79(C65 H51 Cu2 N4 P3), 0.21(C65 H54 Cu2 N5 O P3), 2(F6 P)'
_chemical_formula_sum            'C65 H51.63 Cu2 F12 N4.21 O0.21 P5'
_chemical_formula_weight         1404.96

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'
F F 0.0171 0.0103 '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                   16.304(2)
_cell_length_b                   15.872(2)
_cell_length_c                   22.919(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.583(5)
_cell_angle_gamma                90
_cell_volume                     5930.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      31.94

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             2855
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            478033
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_full        25.242
_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             20655
_reflns_number_gt                17187
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 71:21 Disorder of CH3CN v/s NDMA

 PF6 ions disordered as well (twofold and threefold)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+5.5091P] 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         20655
_refine_ls_number_parameters     1026
_refine_ls_number_restraints     3573
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.103
_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 0.14003(2) 0.74833(2) 0.44212(2) 0.01663(4) Uani 1 1 d . . . . .
Cu2 Cu 0.27680(2) 0.75176(2) 0.51286(2) 0.01995(4) Uani 1 1 d . . . . .
P1 P 0.18723(2) 0.61096(2) 0.44096(2) 0.01679(7) Uani 1 1 d . . . . .
N1 N 0.33934(8) 0.66394(8) 0.46595(6) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.29934(9) 0.60546(9) 0.43498(6) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.33920(10) 0.54085(10) 0.40386(7) 0.0246(3) Uani 1 1 d . . . . .
H2 H 0.308349 0.501339 0.381546 0.029 Uiso 1 1 calc R U . . .
C3 C 0.42301(10) 0.53600(11) 0.40632(8) 0.0278(3) Uani 1 1 d . . . . .
H3 H 0.450797 0.492253 0.386284 0.033 Uiso 1 1 calc R U . . .
C4 C 0.46782(10) 0.59606(11) 0.43863(7) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.55464(11) 0.59466(13) 0.44292(9) 0.0339(4) Uani 1 1 d . . . . .
H5 H 0.584791 0.551759 0.423758 0.041 Uiso 1 1 calc R U . . .
C6 C 0.59493(11) 0.65501(14) 0.47460(9) 0.0374(4) Uani 1 1 d . . . . .
H6 H 0.653069 0.653539 0.477587 0.045 Uiso 1 1 calc R U . . .
C7 C 0.55110(11) 0.71944(13) 0.50290(8) 0.0330(4) Uani 1 1 d . . . . .
H7 H 0.580004 0.761219 0.524516 0.040 Uiso 1 1 calc R U . . .
C8 C 0.46745(11) 0.72239(11) 0.49953(7) 0.0272(3) Uani 1 1 d . . . . .
H8 H 0.438578 0.766228 0.518688 0.033 Uiso 1 1 calc R U . . .
C9 C 0.42374(9) 0.66051(10) 0.46769(7) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.17121(9) 0.54419(9) 0.50490(6) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.23401(10) 0.49715(10) 0.53132(7) 0.0235(3) Uani 1 1 d . . . . .
H12 H 0.288384 0.501176 0.517072 0.028 Uiso 1 1 calc R U . . .
C13 C 0.21738(11) 0.44455(10) 0.57830(7) 0.0269(3) Uani 1 1 d . . . . .
H13 H 0.260483 0.413342 0.596248 0.032 Uiso 1 1 calc R U . . .
C14 C 0.13794(11) 0.43755(11) 0.59902(7) 0.0285(3) Uani 1 1 d . . . . .
H14 H 0.126515 0.400860 0.630662 0.034 Uiso 1 1 calc R U . . .
C15 C 0.07531(11) 0.48423(11) 0.57342(7) 0.0273(3) Uani 1 1 d . . . . .
H15 H 0.020926 0.479564 0.587563 0.033 Uiso 1 1 calc R U . . .
C16 C 0.09214(10) 0.53805(10) 0.52690(7) 0.0225(3) Uani 1 1 d . . . . .
H16 H 0.049241 0.570813 0.510082 0.027 Uiso 1 1 calc R U . . .
C21 C 0.15227(9) 0.54339(9) 0.38111(6) 0.0184(2) Uani 1 1 d . . . . .
C22 C 0.14440(10) 0.45613(10) 0.38754(7) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.155946 0.430678 0.424232 0.029 Uiso 1 1 calc R U . . .
C23 C 0.11984(11) 0.40650(10) 0.34066(8) 0.0283(3) Uani 1 1 d . . . . .
H23 H 0.115497 0.347188 0.345270 0.034 Uiso 1 1 calc R U . . .
C24 C 0.10176(11) 0.44274(12) 0.28758(8) 0.0308(4) Uani 1 1 d . . . . .
H24 H 0.084481 0.408550 0.255730 0.037 Uiso 1 1 calc R U . . .
C25 C 0.10875(14) 0.52898(12) 0.28057(8) 0.0366(4) Uani 1 1 d . . . . .
H25 H 0.095611 0.554021 0.244004 0.044 Uiso 1 1 calc R U . . .
C26 C 0.13502(12) 0.57928(10) 0.32700(7) 0.0277(3) Uani 1 1 d . . . . .
H26 H 0.141162 0.638287 0.321653 0.033 Uiso 1 1 calc R U . . .
P2 P 0.22636(2) 0.84506(2) 0.39873(2) 0.01868(7) Uani 1 1 d . . . . .
N2 N 0.30158(9) 0.87560(8) 0.50121(6) 0.0227(2) Uani 1 1 d . . . . .
C31 C 0.28007(10) 0.91347(9) 0.45140(7) 0.0225(3) Uani 1 1 d . . . . .
C32 C 0.29858(12) 0.99835(11) 0.43907(8) 0.0319(4) Uani 1 1 d . . . . .
H32 H 0.282627 1.022797 0.402864 0.038 Uiso 1 1 calc R U . . .
C33 C 0.33984(16) 1.04487(12) 0.48005(10) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.353200 1.102005 0.472240 0.053 Uiso 1 1 calc R U . . .
C34 C 0.36263(15) 1.00838(13) 0.53386(9) 0.0416(5) Uani 1 1 d . . . . .
C35 C 0.4031(2) 1.05343(16) 0.57915(12) 0.0653(9) Uani 1 1 d . . . . .
H35 H 0.416181 1.111201 0.573676 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4235(2) 1.01495(17) 0.63043(12) 0.0710(9) Uani 1 1 d . . . . .
H36 H 0.450118 1.046167 0.660483 0.085 Uiso 1 1 calc R U . . .
C37 C 0.40524(18) 0.92897(15) 0.63914(10) 0.0531(6) Uani 1 1 d . . . . .
H37 H 0.420869 0.902337 0.674673 0.064 Uiso 1 1 calc R U . . .
C38 C 0.36512(13) 0.88361(12) 0.59668(8) 0.0356(4) Uani 1 1 d . . . . .
H38 H 0.352123 0.826066 0.603253 0.043 Uiso 1 1 calc R U . . .
C39 C 0.34301(11) 0.92207(11) 0.54318(8) 0.0289(3) Uani 1 1 d . . . . .
C41 C 0.31185(9) 0.80648(9) 0.35532(6) 0.0203(3) Uani 1 1 d . . . . .
C42 C 0.39389(10) 0.81580(10) 0.37248(7) 0.0247(3) Uani 1 1 d . . . . .
H42 H 0.407154 0.845847 0.407157 0.030 Uiso 1 1 calc R U . . .
C43 C 0.45632(11) 0.78122(11) 0.33897(8) 0.0273(3) Uani 1 1 d . . . . .
H43 H 0.511883 0.786929 0.351213 0.033 Uiso 1 1 calc R U . . .
C44 C 0.43747(11) 0.73858(10) 0.28788(8) 0.0270(3) Uani 1 1 d . . . . .
H44 H 0.480089 0.715029 0.265098 0.032 Uiso 1 1 calc R U . . .
C45 C 0.35636(11) 0.73024(10) 0.26994(7) 0.0267(3) Uani 1 1 d . . . . .
H45 H 0.343695 0.701916 0.234467 0.032 Uiso 1 1 calc R U . . .
C46 C 0.29330(10) 0.76319(10) 0.30369(7) 0.0237(3) Uani 1 1 d . . . . .
H46 H 0.237797 0.756243 0.291618 0.028 Uiso 1 1 calc R U . . .
C51 C 0.17329(10) 0.91803(9) 0.34963(7) 0.0221(3) Uani 1 1 d . . . . .
C52 C 0.09061(10) 0.93553(9) 0.35923(7) 0.0240(3) Uani 1 1 d . . . . .
H52 H 0.063993 0.912033 0.392123 0.029 Uiso 1 1 calc R U . . .
C53 C 0.04688(12) 0.98722(10) 0.32090(8) 0.0301(3) Uani 1 1 d . . . . .
H53 H -0.009534 0.998336 0.327467 0.036 Uiso 1 1 calc R U . . .
C54 C 0.08558(13) 1.02244(11) 0.27320(8) 0.0347(4) Uani 1 1 d . . . . .
H54 H 0.055483 1.056947 0.246738 0.042 Uiso 1 1 calc R U . . .
C55 C 0.16821(14) 1.00733(11) 0.26409(8) 0.0345(4) Uani 1 1 d . . . . .
H55 H 0.195009 1.032993 0.232051 0.041 Uiso 1 1 calc R U . . .
C56 C 0.21203(12) 0.95482(11) 0.30160(7) 0.0284(3) Uani 1 1 d . . . . .
H56 H 0.268371 0.943827 0.294671 0.034 Uiso 1 1 calc R U . . .
P3 P 0.09452(2) 0.79206(2) 0.53241(2) 0.01791(7) Uani 1 1 d . . . . .
N3 N 0.21707(8) 0.70824(8) 0.58384(5) 0.0204(2) Uani 1 1 d . . . . .
C61 C 0.13697(10) 0.72283(9) 0.58930(6) 0.0201(3) Uani 1 1 d . . . . .
C62 C 0.08882(10) 0.68750(10) 0.63365(7) 0.0240(3) Uani 1 1 d . . . . .
H62 H 0.032183 0.700838 0.636380 0.029 Uiso 1 1 calc R U . . .
C63 C 0.12507(11) 0.63348(11) 0.67286(7) 0.0269(3) Uani 1 1 d . . . . .
H63 H 0.093243 0.607471 0.702316 0.032 Uiso 1 1 calc R U . . .
C64 C 0.20951(11) 0.61677(10) 0.66924(7) 0.0248(3) Uani 1 1 d . . . . .
C65 C 0.25070(12) 0.56123(12) 0.70816(8) 0.0319(4) Uani 1 1 d . . . . .
H65 H 0.220579 0.532314 0.737234 0.038 Uiso 1 1 calc R U . . .
C66 C 0.33330(13) 0.54904(12) 0.70413(8) 0.0347(4) Uani 1 1 d . . . . .
H66 H 0.360302 0.511421 0.730226 0.042 Uiso 1 1 calc R U . . .
C67 C 0.37868(12) 0.59195(12) 0.66149(8) 0.0316(4) Uani 1 1 d . . . . .
H67 H 0.436481 0.584816 0.660141 0.038 Uiso 1 1 calc R U . . .
C68 C 0.34047(11) 0.64400(11) 0.62180(7) 0.0263(3) Uani 1 1 d . . . . .
H68 H 0.371629 0.671153 0.592475 0.032 Uiso 1 1 calc R U . . .
C69 C 0.25494(10) 0.65720(9) 0.62453(6) 0.0222(3) Uani 1 1 d . . . . .
C71 C 0.12223(10) 0.89602(9) 0.56084(6) 0.0213(3) Uani 1 1 d . . . . .
C72 C 0.16041(11) 0.90720(10) 0.61513(7) 0.0263(3) Uani 1 1 d . . . . .
H72 H 0.171748 0.859867 0.639262 0.032 Uiso 1 1 calc R U . . .
C73 C 0.18191(12) 0.98807(12) 0.63390(8) 0.0321(4) Uani 1 1 d . . . . .
H73 H 0.207857 0.995398 0.670856 0.039 Uiso 1 1 calc R U . . .
C74 C 0.16576(13) 1.05764(11) 0.59917(8) 0.0333(4) Uani 1 1 d . . . . .
H74 H 0.181499 1.112334 0.611869 0.040 Uiso 1 1 calc R U . . .
C75 C 0.12637(13) 1.04693(11) 0.54558(8) 0.0333(4) Uani 1 1 d . . . . .
H75 H 0.113946 1.094563 0.521995 0.040 Uiso 1 1 calc R U . . .
C76 C 0.10511(12) 0.96656(10) 0.52643(7) 0.0273(3) Uani 1 1 d . . . . .
H76 H 0.078708 0.959631 0.489606 0.033 Uiso 1 1 calc R U . . .
C81 C -0.01608(10) 0.78731(9) 0.54387(6) 0.0204(3) Uani 1 1 d . . . . .
C82 C -0.05396(11) 0.83416(10) 0.58785(7) 0.0250(3) Uani 1 1 d . . . . .
H82 H -0.021913 0.870030 0.612191 0.030 Uiso 1 1 calc R U . . .
C83 C -0.13801(11) 0.82849(11) 0.59608(7) 0.0285(3) Uani 1 1 d . . . . .
H83 H -0.163205 0.860019 0.626234 0.034 Uiso 1 1 calc R U . . .
C84 C -0.18541(11) 0.77666(12) 0.56022(8) 0.0307(3) Uani 1 1 d . . . . .
H84 H -0.242929 0.772758 0.565852 0.037 Uiso 1 1 calc R U . . .
C85 C -0.14833(11) 0.73055(10) 0.51606(8) 0.0277(3) Uani 1 1 d . . . . .
H85 H -0.180713 0.695546 0.491332 0.033 Uiso 1 1 calc R U . . .
C86 C -0.06378(10) 0.73555(9) 0.50799(7) 0.0223(3) Uani 1 1 d . . . . .
H86 H -0.038679 0.703638 0.477993 0.027 Uiso 1 1 calc R U . . .
N4 N 0.04637(17) 0.7490(4) 0.3845(2) 0.0213(5) Uani 0.790(3) 1 d . U P A 1
C91 C -0.00029(13) 0.75409(13) 0.34591(9) 0.0245(4) Uani 0.790(3) 1 d . U P A 1
C92 C -0.0564(2) 0.7672(3) 0.29722(17) 0.0397(8) Uani 0.790(3) 1 d . U P A 1
H92A H -0.101988 0.803035 0.309662 0.060 Uiso 0.790(3) 1 calc R U P A 1
H92B H -0.077902 0.712745 0.283903 0.060 Uiso 0.790(3) 1 calc R U P A 1
H92C H -0.027368 0.794687 0.265205 0.060 Uiso 0.790(3) 1 calc R U P A 1
O1A O 0.0304(8) 0.7472(14) 0.3862(9) 0.0213(5) Uani 0.210(3) 1 d . U P A 2
N4A N 0.0141(4) 0.6963(4) 0.3593(3) 0.0231(14) Uani 0.210(3) 1 d D U P A 2
N5A N -0.0302(4) 0.7139(4) 0.3144(3) 0.0269(15) Uani 0.210(3) 1 d D U P A 2
C91A C -0.0470(9) 0.8012(8) 0.2950(6) 0.034(2) Uani 0.210(3) 1 d D U P A 2
H91A H -0.102323 0.817582 0.307028 0.050 Uiso 0.210(3) 1 calc R U P A 2
H91B H -0.043227 0.804336 0.252460 0.050 Uiso 0.210(3) 1 calc R U P A 2
H91C H -0.006756 0.839396 0.312834 0.050 Uiso 0.210(3) 1 calc R U P A 2
C92A C -0.0549(5) 0.6443(6) 0.2766(4) 0.034(2) Uani 0.210(3) 1 d D U P A 2
H92D H -0.030345 0.591819 0.291089 0.052 Uiso 0.210(3) 1 calc R U P A 2
H92E H -0.036081 0.655058 0.236815 0.052 Uiso 0.210(3) 1 calc R U P A 2
H92F H -0.114776 0.639122 0.276497 0.052 Uiso 0.210(3) 1 calc R U P A 2
P4 P 0.20230(4) 0.78658(5) 0.79422(3) 0.02875(14) Uani 0.881(2) 1 d D U P B 1
F1 F 0.26099(11) 0.75990(11) 0.84770(8) 0.0563(5) Uani 0.881(2) 1 d D U P B 1
F2 F 0.14422(12) 0.81527(13) 0.74149(7) 0.0641(5) Uani 0.881(2) 1 d D U P B 1
F3 F 0.14193(9) 0.83147(12) 0.83826(8) 0.0552(5) Uani 0.881(2) 1 d D U P B 1
F4 F 0.25280(12) 0.87267(11) 0.78963(8) 0.0544(5) Uani 0.881(2) 1 d D U P B 1
F5 F 0.26372(10) 0.74621(12) 0.74868(9) 0.0613(6) Uani 0.881(2) 1 d D U P B 1
F6 F 0.15264(13) 0.70143(12) 0.79929(9) 0.0530(5) Uani 0.881(2) 1 d D U P B 1
P4A P 0.1956(6) 0.7728(6) 0.7978(4) 0.085(2) Uani 0.119(2) 1 d D U P B 2
F1A F 0.1791(10) 0.7613(9) 0.8653(4) 0.089(3) Uani 0.119(2) 1 d D U P B 2
F2A F 0.2152(9) 0.7849(9) 0.7302(4) 0.071(3) Uani 0.119(2) 1 d D U P B 2
F3A F 0.1282(8) 0.8449(8) 0.7935(7) 0.093(4) Uani 0.119(2) 1 d D U P B 2
F4A F 0.2642(8) 0.8409(8) 0.8126(7) 0.089(4) Uani 0.119(2) 1 d D U P B 2
F5A F 0.2631(7) 0.7010(7) 0.8005(6) 0.077(3) Uani 0.119(2) 1 d D U P B 2
F6A F 0.1281(7) 0.7049(8) 0.7823(6) 0.065(4) Uani 0.119(2) 1 d D U P B 2
P5 P 0.6194(2) 0.73075(19) 0.66566(15) 0.0336(5) Uani 0.447(3) 1 d D U P C 1
F7 F 0.6435(4) 0.8140(4) 0.6310(3) 0.0728(18) Uani 0.447(3) 1 d D U P C 1
F8 F 0.5911(3) 0.6474(3) 0.6983(2) 0.0729(13) Uani 0.447(3) 1 d D U P C 1
F9 F 0.5256(3) 0.7484(3) 0.6490(3) 0.0563(13) Uani 0.447(3) 1 d D U P C 1
F10 F 0.6332(3) 0.6764(3) 0.60832(17) 0.0602(13) Uani 0.447(3) 1 d D U P C 1
F11 F 0.7124(2) 0.7135(4) 0.68209(16) 0.0642(13) Uani 0.447(3) 1 d D U P C 1
F12 F 0.6094(2) 0.7813(3) 0.72490(16) 0.0598(11) Uani 0.447(3) 1 d D U P C 1
P5A P 0.6200(3) 0.7544(3) 0.6754(2) 0.0360(10) Uani 0.275(3) 1 d D U P D 2
F7A F 0.6304(6) 0.8048(6) 0.6158(3) 0.0398(18) Uani 0.275(3) 1 d D U P D 2
F8A F 0.6119(4) 0.7104(5) 0.7376(2) 0.0466(15) Uani 0.275(3) 1 d D U P D 2
F9A F 0.5564(4) 0.6907(4) 0.6479(3) 0.0653(18) Uani 0.275(3) 1 d D U P D 2
F10A F 0.6924(4) 0.6929(4) 0.6587(3) 0.0577(16) Uani 0.275(3) 1 d D U P D 2
F11A F 0.6843(3) 0.8188(3) 0.7034(2) 0.0415(12) Uani 0.275(3) 1 d D U P D 2
F12A F 0.5469(3) 0.8168(4) 0.6926(3) 0.0533(16) Uani 0.275(3) 1 d D U P D 2
P5B P 0.6126(3) 0.7486(4) 0.6693(2) 0.0323(10) Uani 0.278(3) 1 d D U P E 3
F7B F 0.6098(5) 0.8189(5) 0.6190(3) 0.0441(19) Uani 0.278(3) 1 d D U P E 3
F8B F 0.6106(5) 0.6816(5) 0.7203(3) 0.0560(19) Uani 0.278(3) 1 d D U P E 3
F9B F 0.5242(4) 0.7179(5) 0.6485(4) 0.0415(16) Uani 0.278(3) 1 d D U P E 3
F10B F 0.6543(4) 0.6838(4) 0.6265(3) 0.0551(16) Uani 0.278(3) 1 d D U P E 3
F11B F 0.7004(4) 0.7821(6) 0.6873(3) 0.0674(18) Uani 0.278(3) 1 d D U P E 3
F12B F 0.5698(5) 0.8139(4) 0.7123(2) 0.0485(15) Uani 0.278(3) 1 d D U P E 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
Cu1 N4 2.009(5) . ?
Cu1 O1A 2.188(17) . ?
Cu1 P3 2.3121(5) . ?
Cu1 P1 2.3123(5) . ?
Cu1 P2 2.3141(5) . ?
Cu1 Cu2 2.7441(4) . ?
Cu2 N2 2.0248(13) . ?
Cu2 N3 2.0260(13) . ?
Cu2 N1 2.0396(13) . ?
P1 C21 1.8279(15) . ?
P1 C11 1.8294(15) . ?
P1 C1 1.8365(15) . ?
N1 C1 1.3346(19) . ?
N1 C9 1.3772(19) . ?
C1 C2 1.411(2) . ?
C2 C3 1.369(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(2) . ?
C4 C9 1.420(2) . ?
C5 C6 1.366(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(2) . ?
C8 H8 0.9500 . ?
C11 C16 1.393(2) . ?
C11 C12 1.400(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.391(2) . ?
C21 C22 1.399(2) . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 C41 1.8264(16) . ?
P2 C51 1.8266(16) . ?
P2 C31 1.8389(16) . ?
N2 C31 1.334(2) . ?
N2 C39 1.383(2) . ?
C31 C32 1.410(2) . ?
C32 C33 1.366(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.418(3) . ?
C34 C39 1.423(3) . ?
C35 C36 1.363(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(3) . ?
C38 H38 0.9500 . ?
C41 C42 1.398(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.394(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.396(2) . ?
C51 C56 1.402(2) . ?
C52 C53 1.393(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 C81 1.8264(16) . ?
P3 C71 1.8290(15) . ?
P3 C61 1.8351(15) . ?
N3 C61 1.333(2) . ?
N3 C69 1.3767(19) . ?
C61 C62 1.407(2) . ?
C62 C63 1.372(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.405(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.418(2) . ?
C64 C69 1.423(2) . ?
C65 C66 1.365(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.407(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.373(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.412(2) . ?
C68 H68 0.9500 . ?
C71 C76 1.396(2) . ?
C71 C72 1.397(2) . ?
C72 C73 1.397(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(2) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.394(2) . ?
C81 C82 1.401(2) . ?
C82 C83 1.388(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.395(2) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N4 C91 1.164(5) . ?
C91 C92 1.451(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O1A N4A 1.05(2) . ?
N4A N5A 1.282(9) . ?
N5A C92A 1.459(9) . ?
N5A C91A 1.479(12) . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
P4 F6 1.5803(17) . ?
P4 F3 1.5860(15) . ?
P4 F5 1.5885(16) . ?
P4 F2 1.5941(17) . ?
P4 F4 1.5993(17) . ?
P4 F1 1.6043(17) . ?
P4A F6A 1.579(6) . ?
P4A F1A 1.584(6) . ?
P4A F5A 1.585(6) . ?
P4A F3A 1.588(6) . ?
P4A F4A 1.589(6) . ?
P4A F2A 1.596(6) . ?
P5 F11 1.583(4) . ?
P5 F12 1.587(4) . ?
P5 F10 1.590(4) . ?
P5 F8 1.591(4) . ?
P5 F7 1.593(5) . ?
P5 F9 1.597(4) . ?
P5A F9A 1.575(5) . ?
P5A F10A 1.582(5) . ?
P5A F7A 1.593(5) . ?
P5A F11A 1.594(5) . ?
P5A F8A 1.595(5) . ?
P5A F12A 1.601(5) . ?
P5B F11B 1.578(5) . ?
P5B F10B 1.579(5) . ?
P5B F8B 1.580(5) . ?
P5B F9B 1.589(5) . ?
P5B F12B 1.596(5) . ?
P5B F7B 1.605(5) . ?

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
N4 Cu1 P3 109.76(13) . . ?
O1A Cu1 P3 105.0(5) . . ?
N4 Cu1 P1 104.38(18) . . ?
O1A Cu1 P1 104.8(6) . . ?
P3 Cu1 P1 113.777(15) . . ?
N4 Cu1 P2 100.11(14) . . ?
O1A Cu1 P2 104.5(5) . . ?
P3 Cu1 P2 112.804(16) . . ?
P1 Cu1 P2 114.622(17) . . ?
N4 Cu1 Cu2 174.91(12) . . ?
O1A Cu1 Cu2 179.2(6) . . ?
P3 Cu1 Cu2 74.427(14) . . ?
P1 Cu1 Cu2 75.933(12) . . ?
P2 Cu1 Cu2 75.319(14) . . ?
N2 Cu2 N3 122.35(5) . . ?
N2 Cu2 N1 119.49(5) . . ?
N3 Cu2 N1 115.93(5) . . ?
N2 Cu2 Cu1 95.93(4) . . ?
N3 Cu2 Cu1 94.20(4) . . ?
N1 Cu2 Cu1 94.74(4) . . ?
C21 P1 C11 102.43(7) . . ?
C21 P1 C1 102.66(7) . . ?
C11 P1 C1 100.52(7) . . ?
C21 P1 Cu1 117.42(5) . . ?
C11 P1 Cu1 119.13(5) . . ?
C1 P1 Cu1 112.17(5) . . ?
C1 N1 C9 118.07(13) . . ?
C1 N1 Cu2 120.75(10) . . ?
C9 N1 Cu2 121.10(10) . . ?
N1 C1 C2 123.31(14) . . ?
N1 C1 P1 114.12(11) . . ?
C2 C1 P1 122.41(11) . . ?
C3 C2 C1 118.97(15) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.75(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 122.58(16) . . ?
C3 C4 C9 118.18(14) . . ?
C5 C4 C9 119.24(15) . . ?
C6 C5 C4 120.00(17) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.66(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.63(17) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.24(16) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
N1 C9 C8 119.09(14) . . ?
N1 C9 C4 121.69(14) . . ?
C8 C9 C4 119.22(14) . . ?
C16 C11 C12 118.81(14) . . ?
C16 C11 P1 118.08(11) . . ?
C12 C11 P1 123.07(12) . . ?
C13 C12 C11 120.48(15) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.17(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.86(15) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.03(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.62(15) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C26 C21 C22 118.79(14) . . ?
C26 C21 P1 119.18(11) . . ?
C22 C21 P1 122.01(12) . . ?
C23 C22 C21 120.42(15) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.34(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.98(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.20(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.25(16) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C41 P2 C51 103.67(7) . . ?
C41 P2 C31 101.22(7) . . ?
C51 P2 C31 104.44(7) . . ?
C41 P2 Cu1 118.86(5) . . ?
C51 P2 Cu1 113.52(5) . . ?
C31 P2 Cu1 113.41(5) . . ?
C31 N2 C39 118.50(14) . . ?
C31 N2 Cu2 119.95(10) . . ?
C39 N2 Cu2 121.51(11) . . ?
N2 C31 C32 123.18(15) . . ?
N2 C31 P2 114.52(11) . . ?
C32 C31 P2 122.29(13) . . ?
C33 C32 C31 118.92(17) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 120.20(17) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 123.38(19) . . ?
C33 C34 C39 117.99(17) . . ?
C35 C34 C39 118.6(2) . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.31(19) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N2 C39 C38 119.45(15) . . ?
N2 C39 C34 121.19(16) . . ?
C38 C39 C34 119.36(16) . . ?
C42 C41 C46 119.20(14) . . ?
C42 C41 P2 123.00(12) . . ?
C46 C41 P2 117.77(12) . . ?
C43 C42 C41 120.35(15) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.10(16) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.00(16) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.39(16) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 119.94(15) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C51 C56 118.96(15) . . ?
C52 C51 P2 118.77(12) . . ?
C56 C51 P2 122.24(13) . . ?
C53 C52 C51 120.45(16) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.06(17) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.01(17) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.32(17) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.17(17) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C81 P3 C71 103.10(7) . . ?
C81 P3 C61 103.82(7) . . ?
C71 P3 C61 101.36(7) . . ?
C81 P3 Cu1 116.27(5) . . ?
C71 P3 Cu1 120.62(5) . . ?
C61 P3 Cu1 109.51(5) . . ?
C61 N3 C69 118.14(13) . . ?
C61 N3 Cu2 119.70(10) . . ?
C69 N3 Cu2 121.90(11) . . ?
N3 C61 C62 123.55(14) . . ?
N3 C61 P3 113.57(11) . . ?
C62 C61 P3 122.86(12) . . ?
C63 C62 C61 118.85(15) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 119.68(15) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 C65 122.55(16) . . ?
C63 C64 C69 118.34(14) . . ?
C65 C64 C69 119.11(16) . . ?
C66 C65 C64 120.46(17) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 120.29(16) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 120.86(18) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.09(16) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
N3 C69 C68 119.59(14) . . ?
N3 C69 C64 121.32(15) . . ?
C68 C69 C64 119.09(14) . . ?
C76 C71 C72 119.08(14) . . ?
C76 C71 P3 118.36(12) . . ?
C72 C71 P3 122.56(12) . . ?
C71 C72 C73 119.95(16) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.65(16) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 119.57(16) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 120.12(16) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.62(16) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C86 C81 C82 119.32(15) . . ?
C86 C81 P3 119.03(11) . . ?
C82 C81 P3 121.64(12) . . ?
C83 C82 C81 120.43(16) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 120.07(15) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 119.84(16) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.23(16) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 120.11(15) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C91 N4 Cu1 170.7(3) . . ?
N4 C91 C92 175.5(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N4A O1A Cu1 123.5(15) . . ?
O1A N4A N5A 116.3(13) . . ?
N4A N5A C92A 117.5(7) . . ?
N4A N5A C91A 123.1(8) . . ?
C92A N5A C91A 118.8(8) . . ?
N5A C91A H91A 109.5 . . ?
N5A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
N5A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
N5A C92A H92D 109.5 . . ?
N5A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
N5A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
F6 P4 F3 90.90(11) . . ?
F6 P4 F5 91.73(11) . . ?
F3 P4 F5 177.06(12) . . ?
F6 P4 F2 89.95(11) . . ?
F3 P4 F2 89.23(11) . . ?
F5 P4 F2 89.47(12) . . ?
F6 P4 F4 179.53(12) . . ?
F3 P4 F4 88.93(10) . . ?
F5 P4 F4 88.45(10) . . ?
F2 P4 F4 90.48(11) . . ?
F6 P4 F1 91.15(11) . . ?
F3 P4 F1 90.08(10) . . ?
F5 P4 F1 91.17(11) . . ?
F2 P4 F1 178.71(11) . . ?
F4 P4 F1 88.41(10) . . ?
F6A P4A F1A 90.9(6) . . ?
F6A P4A F5A 89.9(6) . . ?
F1A P4A F5A 90.2(6) . . ?
F6A P4A F3A 89.9(6) . . ?
F1A P4A F3A 91.1(6) . . ?
F5A P4A F3A 178.7(7) . . ?
F6A P4A F4A 179.2(8) . . ?
F1A P4A F4A 89.8(6) . . ?
F5A P4A F4A 89.7(6) . . ?
F3A P4A F4A 90.5(6) . . ?
F6A P4A F2A 90.5(6) . . ?
F1A P4A F2A 178.2(7) . . ?
F5A P4A F2A 88.7(6) . . ?
F3A P4A F2A 89.9(6) . . ?
F4A P4A F2A 88.8(6) . . ?
F11 P5 F12 89.4(3) . . ?
F11 P5 F10 87.7(2) . . ?
F12 P5 F10 176.5(3) . . ?
F11 P5 F8 91.5(3) . . ?
F12 P5 F8 89.1(3) . . ?
F10 P5 F8 89.0(3) . . ?
F11 P5 F7 91.2(4) . . ?
F12 P5 F7 92.0(3) . . ?
F10 P5 F7 90.0(3) . . ?
F8 P5 F7 177.1(4) . . ?
F11 P5 F9 179.8(4) . . ?
F12 P5 F9 90.6(3) . . ?
F10 P5 F9 92.3(3) . . ?
F8 P5 F9 88.7(3) . . ?
F7 P5 F9 88.6(3) . . ?
F9A P5A F10A 89.8(4) . . ?
F9A P5A F7A 93.1(5) . . ?
F10A P5A F7A 90.9(5) . . ?
F9A P5A F11A 179.8(5) . . ?
F10A P5A F11A 90.2(4) . . ?
F7A P5A F11A 87.1(4) . . ?
F9A P5A F8A 90.9(4) . . ?
F10A P5A F8A 90.8(4) . . ?
F7A P5A F8A 175.6(5) . . ?
F11A P5A F8A 88.8(4) . . ?
F9A P5A F12A 90.4(4) . . ?
F10A P5A F12A 179.7(6) . . ?
F7A P5A F12A 89.3(5) . . ?
F11A P5A F12A 89.6(4) . . ?
F8A P5A F12A 89.0(4) . . ?
F11B P5B F10B 89.2(4) . . ?
F11B P5B F8B 93.4(5) . . ?
F10B P5B F8B 92.0(5) . . ?
F11B P5B F9B 177.1(5) . . ?
F10B P5B F9B 90.5(4) . . ?
F8B P5B F9B 89.4(5) . . ?
F11B P5B F12B 91.2(5) . . ?
F10B P5B F12B 179.5(6) . . ?
F8B P5B F12B 88.2(4) . . ?
F9B P5B F12B 89.1(4) . . ?
F11B P5B F7B 88.4(4) . . ?
F10B P5B F7B 90.9(4) . . ?
F8B P5B F7B 176.6(5) . . ?
F9B P5B F7B 88.7(5) . . ?
F12B P5B F7B 88.9(4) . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Diethyl Ether'
####################################################################### 
# 
# 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_X21061_sq
_database_code_depnum_ccdc_archive 'CCDC 2218758'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT430_X21061_sq           
;
PROBLEM: Short Inter D...A Contact  N1       ..O8A      .       2.84 Ang.  
RESPONSE: O8A is in the minor component of a disorder. 
;
# end Validation Reply Form


_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            'C42 H32 Cl2 Cu N2 O10 P2'
_chemical_formula_weight         921.07

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.9585(5)
_cell_length_b                   14.9847(7)
_cell_length_c                   19.6805(10)
_cell_angle_alpha                83.8641(14)
_cell_angle_beta                 78.2297(14)
_cell_angle_gamma                88.8782(14)
_cell_volume                     3145.6(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.91

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1413
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.6950
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            178169
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.063
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_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             18393
_reflns_number_gt                13453
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721.  Please acknowledge this grant in all publications 
 of this structure. 

 Several disorders.

 Disordered solvent (probably mostly CH3CN) treated with SQUEEZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+2.6968P] 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         18393
_refine_ls_number_parameters     1251
_refine_ls_number_restraints     3067
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_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 1.000000 0.500000 0.500000 0.02696(8) Uani 1 2 d S U P . .
O1 O 1.00023(14) 0.51991(10) 0.40103(7) 0.0304(3) Uani 1 1 d . U . . .
N1 N 0.81723(16) 0.52621(12) 0.51475(9) 0.0276(3) Uani 1 1 d . U . . .
C1 C 0.76983(19) 0.56117(14) 0.46022(11) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.6464(2) 0.59505(14) 0.46823(12) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.5948(2) 0.63537(16) 0.41175(13) 0.0374(5) Uani 1 1 d . . . . .
H3 H 0.643861 0.641083 0.365757 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4749(2) 0.66590(17) 0.42336(15) 0.0433(6) Uani 1 1 d . . . . .
H4 H 0.441062 0.692137 0.385155 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4012(2) 0.65911(16) 0.49077(15) 0.0436(6) Uani 1 1 d . . . . .
H5 H 0.317739 0.680262 0.497754 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4481(2) 0.62241(15) 0.54650(14) 0.0393(5) Uani 1 1 d . . . . .
H6 H 0.397845 0.619489 0.592130 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5717(2) 0.58852(14) 0.53667(12) 0.0326(4) Uani 1 1 d . . . . .
C8 C 0.6243(2) 0.54876(15) 0.59205(12) 0.0343(5) Uani 1 1 d . . . . .
H8 H 0.575485 0.542151 0.638105 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7448(2) 0.51959(15) 0.58018(11) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.778999 0.494058 0.618467 0.038 Uiso 1 1 calc R U . . .
P1 P 0.88277(5) 0.55382(4) 0.37784(3) 0.02663(11) Uani 1 1 d D U . . .
C11 C 0.8290(2) 0.47416(13) 0.32842(10) 0.0290(4) Uani 1 1 d D . . . .
C12 C 0.8797(2) 0.38844(14) 0.33267(11) 0.0322(4) Uani 1 1 d D . . . .
H12 H 0.943191 0.375242 0.358634 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8373(2) 0.32214(15) 0.29885(12) 0.0379(5) Uani 1 1 d D . . . .
H13 H 0.871346 0.263416 0.302276 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7466(2) 0.34092(16) 0.26047(12) 0.0396(5) Uani 1 1 d D . . . .
H14 H 0.717975 0.295185 0.237592 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6968(3) 0.42623(16) 0.25512(13) 0.0431(6) Uani 1 1 d D . . . .
H15 H 0.634508 0.439090 0.228281 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7375(2) 0.49314(15) 0.28880(12) 0.0392(5) Uani 1 1 d D . . . .
H16 H 0.703324 0.551766 0.284934 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8924(15) 0.6611(4) 0.3290(4) 0.0273(14) Uani 0.67(3) 1 d D U P A 1
C22 C 0.8814(12) 0.7392(5) 0.3624(5) 0.0272(13) Uani 0.67(3) 1 d D U P A 1
H22 H 0.859194 0.735275 0.411923 0.033 Uiso 0.67(3) 1 calc R U P A 1
C23 C 0.903(2) 0.8224(5) 0.3242(5) 0.0341(14) Uani 0.67(3) 1 d D U P A 1
H23 H 0.902572 0.874837 0.347417 0.041 Uiso 0.67(3) 1 calc R U P A 1
C24 C 0.9239(11) 0.8291(5) 0.2527(5) 0.0424(18) Uani 0.67(3) 1 d D U P A 1
H24 H 0.937149 0.886439 0.226590 0.051 Uiso 0.67(3) 1 calc R U P A 1
C25 C 0.9262(12) 0.7531(5) 0.2183(4) 0.0501(17) Uani 0.67(3) 1 d D U P A 1
H25 H 0.937265 0.758358 0.168896 0.060 Uiso 0.67(3) 1 calc R U P A 1
C26 C 0.9123(12) 0.6686(5) 0.2565(4) 0.0417(16) Uani 0.67(3) 1 d D U P A 1
H26 H 0.916438 0.616088 0.233010 0.050 Uiso 0.67(3) 1 calc R U P A 1
C21A C 0.909(3) 0.6597(7) 0.3255(7) 0.0273(14) Uani 0.33(3) 1 d D U P A 2
C22A C 0.901(3) 0.7379(9) 0.3583(9) 0.0272(13) Uani 0.33(3) 1 d D U P A 2
H22A H 0.885419 0.734898 0.407762 0.033 Uiso 0.33(3) 1 calc R U P A 2
C23A C 0.916(4) 0.8206(10) 0.3180(10) 0.0341(14) Uani 0.33(3) 1 d D U P A 2
H23A H 0.900387 0.874515 0.339657 0.041 Uiso 0.33(3) 1 calc R U P A 2
C24A C 0.954(2) 0.8239(9) 0.2470(10) 0.038(3) Uani 0.33(3) 1 d D U P A 2
H24A H 0.963482 0.880232 0.219312 0.046 Uiso 0.33(3) 1 calc R U P A 2
C25A C 0.978(2) 0.7458(8) 0.2155(6) 0.046(3) Uani 0.33(3) 1 d D U P A 2
H25A H 1.008717 0.749094 0.166531 0.055 Uiso 0.33(3) 1 calc R U P A 2
C26A C 0.9578(18) 0.6631(8) 0.2539(6) 0.035(2) Uani 0.33(3) 1 d D U P A 2
H26A H 0.976701 0.609450 0.232189 0.042 Uiso 0.33(3) 1 calc R U P A 2
Cu2 Cu 0.500000 0.500000 1.000000 0.03216(9) Uani 1 2 d S U P . .
O2 O 0.45860(14) 0.37436(10) 1.00333(8) 0.0321(3) Uani 1 1 d . U . . .
N2 N 0.33812(16) 0.52592(13) 0.97029(10) 0.0318(4) Uani 1 1 d . U . . .
C31 C 0.26812(19) 0.45818(16) 0.96106(11) 0.0326(5) Uani 1 1 d . . . . .
C32 C 0.1572(2) 0.47264(18) 0.93489(12) 0.0375(5) Uani 1 1 d . . . . .
C33 C 0.0783(2) 0.4025(2) 0.92681(14) 0.0459(6) Uani 1 1 d . . . . .
H33 H 0.097414 0.341757 0.939965 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0267(2) 0.4231(2) 0.89965(15) 0.0550(8) Uani 1 1 d . . . . .
H34 H -0.081260 0.376182 0.895968 0.066 Uiso 1 1 calc R U . . .
C35 C -0.0544(2) 0.5114(2) 0.87748(15) 0.0565(8) Uani 1 1 d . . . . .
H35 H -0.125240 0.523506 0.857106 0.068 Uiso 1 1 calc R U . . .
C36 C 0.0193(2) 0.5802(2) 0.88484(14) 0.0495(7) Uani 1 1 d . . . . .
H36 H -0.000586 0.640077 0.869817 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1260(2) 0.56291(18) 0.91493(12) 0.0398(5) Uani 1 1 d . . . . .
C38 C 0.2022(2) 0.63206(18) 0.92520(13) 0.0420(5) Uani 1 1 d . . . . .
H38 H 0.182371 0.692791 0.912629 0.050 Uiso 1 1 calc R U . . .
C39 C 0.3050(2) 0.61233(16) 0.95329(13) 0.0377(5) Uani 1 1 d . . . . .
H39 H 0.354579 0.659991 0.961160 0.045 Uiso 1 1 calc R U . . .
P2 P 0.33864(5) 0.34936(4) 0.98289(3) 0.03043(12) Uani 1 1 d D U . . .
C41 C 0.2409(2) 0.28542(16) 1.05527(12) 0.0365(5) Uani 1 1 d D . . . .
C42 C 0.2560(2) 0.29934(16) 1.12182(12) 0.0341(5) Uani 1 1 d D . . . .
H42 H 0.316999 0.340637 1.127432 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1819(2) 0.25277(18) 1.18017(13) 0.0428(6) Uani 1 1 d D . . . .
H43 H 0.190888 0.263394 1.225621 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0952(3) 0.1912(2) 1.17216(15) 0.0554(7) Uani 1 1 d D . . . .
H44 H 0.045963 0.158588 1.212074 0.066 Uiso 1 1 calc R U . . .
C45 C 0.0801(3) 0.1769(3) 1.10649(16) 0.0732(11) Uani 1 1 d D . . . .
H45 H 0.019197 0.135352 1.101254 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1533(3) 0.2230(2) 1.04785(15) 0.0617(9) Uani 1 1 d D . . . .
H46 H 0.143596 0.211938 1.002597 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3601(14) 0.2890(5) 0.9082(4) 0.0312(13) Uani 0.738(10) 1 d D U P B 1
C52 C 0.3579(6) 0.1950(3) 0.9167(2) 0.0456(12) Uani 0.738(10) 1 d D U P B 1
H52 H 0.342362 0.163681 0.962165 0.055 Uiso 0.738(10) 1 calc R U P B 1
C53 C 0.3785(6) 0.1478(4) 0.8585(3) 0.0496(13) Uani 0.738(10) 1 d D U P B 1
H53 H 0.375276 0.084057 0.863940 0.059 Uiso 0.738(10) 1 calc R U P B 1
C54 C 0.4038(11) 0.1940(5) 0.7924(4) 0.0416(15) Uani 0.738(10) 1 d D U P B 1
H54 H 0.418012 0.161945 0.752391 0.050 Uiso 0.738(10) 1 calc R U P B 1
C55 C 0.4082(5) 0.2855(3) 0.78455(19) 0.0382(10) Uani 0.738(10) 1 d D U P B 1
H55 H 0.427621 0.316440 0.738961 0.046 Uiso 0.738(10) 1 calc R U P B 1
C56 C 0.3849(4) 0.3343(3) 0.8421(2) 0.0316(8) Uani 0.738(10) 1 d D U P B 1
H56 H 0.386012 0.398038 0.835886 0.038 Uiso 0.738(10) 1 calc R U P B 1
C51A C 0.361(4) 0.2823(14) 0.9094(9) 0.033(3) Uani 0.262(10) 1 d D U P B 2
C52A C 0.4150(16) 0.1979(10) 0.9154(7) 0.048(3) Uani 0.262(10) 1 d D U P B 2
H52A H 0.442250 0.176645 0.957076 0.057 Uiso 0.262(10) 1 calc R U P B 2
C53A C 0.4293(18) 0.1445(11) 0.8609(8) 0.054(3) Uani 0.262(10) 1 d D U P B 2
H53A H 0.462534 0.085664 0.865915 0.065 Uiso 0.262(10) 1 calc R U P B 2
C54A C 0.395(3) 0.1773(13) 0.7999(12) 0.041(3) Uani 0.262(10) 1 d D U P B 2
H54A H 0.404895 0.140911 0.762430 0.049 Uiso 0.262(10) 1 calc R U P B 2
C55A C 0.3465(16) 0.2615(8) 0.7921(5) 0.043(3) Uani 0.262(10) 1 d D U P B 2
H55A H 0.320971 0.282475 0.749908 0.052 Uiso 0.262(10) 1 calc R U P B 2
C56A C 0.3345(16) 0.3166(9) 0.8453(6) 0.041(3) Uani 0.262(10) 1 d D U P B 2
H56A H 0.308276 0.377063 0.838154 0.050 Uiso 0.262(10) 1 calc R U P B 2
Cu3 Cu 1.0003(11) 1.000(3) 0.5033(5) 0.0271(7) Uani 0.5 1 d D U P C -1
O3 O 0.9352(7) 0.9808(8) 0.6027(5) 0.0269(14) Uani 0.5 1 d D U P C -1
N3 N 0.8259(11) 1.0368(19) 0.4946(4) 0.0256(16) Uani 0.5 1 d D U P C -1
C61 C 0.7392(8) 1.0418(9) 0.5523(4) 0.0243(16) Uani 0.5 1 d D U P C -1
C62 C 0.6154(7) 1.0719(8) 0.5506(4) 0.0221(16) Uani 0.5 1 d D U P C -1
C63 C 0.5198(7) 1.0783(7) 0.6104(4) 0.0255(14) Uani 0.5 1 d D U P C -1
H63 H 0.536542 1.061442 0.655529 0.031 Uiso 0.5 1 calc R U P C -1
C64 C 0.4040(8) 1.1085(7) 0.6039(4) 0.0299(16) Uani 0.5 1 d D U P C -1
H64 H 0.340628 1.111090 0.644547 0.036 Uiso 0.5 1 calc R U P C -1
C65 C 0.3773(8) 1.1357(7) 0.5379(4) 0.0299(16) Uani 0.5 1 d D U P C -1
H65 H 0.296226 1.156551 0.534237 0.036 Uiso 0.5 1 calc R U P C -1
C66 C 0.4672(8) 1.1324(10) 0.4791(4) 0.0315(18) Uani 0.5 1 d D U P C -1
H66 H 0.449222 1.152742 0.434813 0.038 Uiso 0.5 1 calc R U P C -1
C67 C 0.5882(8) 1.0986(10) 0.4836(4) 0.0232(15) Uani 0.5 1 d D U P C -1
C68 C 0.6817(11) 1.0918(13) 0.4250(4) 0.0296(18) Uani 0.5 1 d D U P C -1
H68 H 0.664879 1.109120 0.380008 0.036 Uiso 0.5 1 calc R U P C -1
C69 C 0.7980(12) 1.0605(17) 0.4310(4) 0.0271(19) Uani 0.5 1 d D U P C -1
H69 H 0.859851 1.055311 0.390039 0.033 Uiso 0.5 1 calc R U P C -1
P3 P 0.7980(6) 0.9974(3) 0.6299(3) 0.0258(7) Uani 0.5 1 d D U P C -1
C71 C 0.7194(8) 0.8937(4) 0.6646(6) 0.0291(17) Uani 0.5 1 d D U P C -1
C72 C 0.7708(12) 0.8169(6) 0.6369(9) 0.0330(19) Uani 0.5 1 d D U P C -1
H72 H 0.846335 0.820129 0.603019 0.040 Uiso 0.5 1 calc R U P C -1
C73 C 0.7099(10) 0.7345(5) 0.6597(6) 0.0370(17) Uani 0.5 1 d D U P C -1
H73 H 0.744736 0.681251 0.641672 0.044 Uiso 0.5 1 calc R U P C -1
C74 C 0.6009(10) 0.7308(5) 0.7076(6) 0.0429(18) Uani 0.5 1 d D U P C -1
H74 H 0.561121 0.674502 0.723443 0.051 Uiso 0.5 1 calc R U P C -1
C75 C 0.5473(9) 0.8073(5) 0.7333(6) 0.0451(19) Uani 0.5 1 d D U P C -1
H75 H 0.471156 0.803329 0.766779 0.054 Uiso 0.5 1 calc R U P C -1
C76 C 0.6037(11) 0.8900(5) 0.7109(7) 0.0428(19) Uani 0.5 1 d D U P C -1
H76 H 0.564557 0.943302 0.726536 0.051 Uiso 0.5 1 calc R U P C -1
C81 C 0.7677(9) 1.0758(4) 0.6937(3) 0.0283(15) Uani 0.5 1 d D U P C -1
C82 C 0.7520(7) 1.1663(4) 0.6744(3) 0.0369(14) Uani 0.5 1 d D U P C -1
H82 H 0.752078 1.187116 0.627068 0.044 Uiso 0.5 1 calc R U P C -1
C83 C 0.7360(7) 1.2264(4) 0.7247(4) 0.0474(15) Uani 0.5 1 d D U P C -1
H83 H 0.727235 1.288629 0.711407 0.057 Uiso 0.5 1 calc R U P C -1
C84 C 0.7329(8) 1.1965(5) 0.7925(4) 0.0567(19) Uani 0.5 1 d D U P C -1
H84 H 0.718715 1.237787 0.826675 0.068 Uiso 0.5 1 calc R U P C -1
C85 C 0.7501(9) 1.1065(5) 0.8126(4) 0.067(2) Uani 0.5 1 d D U P C -1
H85 H 0.750154 1.086771 0.860076 0.080 Uiso 0.5 1 calc R U P C -1
C86 C 0.7672(9) 1.0450(4) 0.7634(3) 0.0462(17) Uani 0.5 1 d D U P C -1
H86 H 0.778310 0.983051 0.776896 0.055 Uiso 0.5 1 calc R U P C -1
O4 O 1.0724(7) 1.0126(9) 0.4045(5) 0.0329(18) Uani 0.5 1 d D U P C -1
N4 N 1.1719(10) 0.9646(19) 0.5177(4) 0.0239(19) Uani 0.5 1 d D U P C -1
C91 C 1.2589(8) 0.9512(10) 0.4616(4) 0.0246(16) Uani 0.5 1 d D U P C -1
C92 C 1.3781(7) 0.9149(9) 0.4672(4) 0.0227(15) Uani 0.5 1 d D U P C -1
C93 C 1.4750(8) 0.9053(8) 0.4086(4) 0.0315(18) Uani 0.5 1 d D U P C -1
H93 H 1.460563 0.921387 0.362892 0.038 Uiso 0.5 1 calc R U P C -1
C94 C 1.5889(8) 0.8732(7) 0.4171(4) 0.0322(17) Uani 0.5 1 d D U P C -1
H94 H 1.653500 0.867815 0.377481 0.039 Uiso 0.5 1 calc R U P C -1
C95 C 1.6107(8) 0.8479(7) 0.4846(4) 0.0303(17) Uani 0.5 1 d D U P C -1
H95 H 1.689430 0.823958 0.490049 0.036 Uiso 0.5 1 calc R U P C -1
C96 C 1.5202(8) 0.8574(9) 0.5421(4) 0.0271(15) Uani 0.5 1 d D U P C -1
H96 H 1.537254 0.840944 0.587220 0.032 Uiso 0.5 1 calc R U P C -1
C97 C 1.4005(8) 0.8916(10) 0.5357(4) 0.0248(16) Uani 0.5 1 d D U P C -1
C98 C 1.3068(10) 0.9063(13) 0.5925(4) 0.0241(15) Uani 0.5 1 d D U P C -1
H98 H 1.320364 0.891540 0.638534 0.029 Uiso 0.5 1 calc R U P C -1
C99 C 1.1942(12) 0.9422(18) 0.5826(4) 0.0254(19) Uani 0.5 1 d D U P C -1
H99 H 1.130980 0.951397 0.622115 0.030 Uiso 0.5 1 calc R U P C -1
P4 P 1.2077(5) 0.9877(3) 0.3798(3) 0.0257(7) Uani 0.5 1 d D U P C -1
C101 C 1.2961(8) 1.0855(4) 0.3381(5) 0.0288(17) Uani 0.5 1 d D U P C -1
C102 C 1.2490(13) 1.1669(6) 0.3588(9) 0.035(2) Uani 0.5 1 d D U P C -1
H102 H 1.172748 1.168760 0.391820 0.042 Uiso 0.5 1 calc R U P C -1
C103 C 1.3137(10) 1.2465(5) 0.3311(7) 0.045(2) Uani 0.5 1 d D U P C -1
H103 H 1.282151 1.301903 0.346619 0.054 Uiso 0.5 1 calc R U P C -1
C104 C 1.4212(9) 1.2454(6) 0.2823(7) 0.053(2) Uani 0.5 1 d D U P C -1
H104 H 1.465232 1.299661 0.264434 0.064 Uiso 0.5 1 calc R U P C -1
C105 C 1.4655(10) 1.1657(6) 0.2592(7) 0.055(2) Uani 0.5 1 d D U P C -1
H105 H 1.540534 1.165151 0.225079 0.066 Uiso 0.5 1 calc R U P C -1
C106 C 1.4028(11) 1.0855(6) 0.2847(8) 0.045(2) Uani 0.5 1 d D U P C -1
H106 H 1.431767 1.031227 0.266113 0.054 Uiso 0.5 1 calc R U P C -1
C111 C 1.2314(8) 0.9005(4) 0.3233(3) 0.0272(14) Uani 0.5 1 d D U P C -1
C112 C 1.2317(7) 0.8113(4) 0.3506(3) 0.0289(12) Uani 0.5 1 d D U P C -1
H112 H 1.222003 0.796036 0.399488 0.035 Uiso 0.5 1 calc R U P C -1
C113 C 1.2462(6) 0.7444(4) 0.3060(3) 0.0370(12) Uani 0.5 1 d D U P C -1
H113 H 1.244161 0.683163 0.324686 0.044 Uiso 0.5 1 calc R U P C -1
C114 C 1.2633(7) 0.7658(5) 0.2357(4) 0.0467(15) Uani 0.5 1 d D U P C -1
H114 H 1.276077 0.719362 0.205700 0.056 Uiso 0.5 1 calc R U P C -1
C115 C 1.2623(7) 0.8541(5) 0.2075(3) 0.0503(16) Uani 0.5 1 d D U P C -1
H115 H 1.273520 0.868225 0.158373 0.060 Uiso 0.5 1 calc R U P C -1
C116 C 1.2448(7) 0.9229(4) 0.2514(3) 0.0397(14) Uani 0.5 1 d D U P C -1
H116 H 1.242028 0.983865 0.232584 0.048 Uiso 0.5 1 calc R U P C -1
Cl1 Cl 1.0257(4) 0.7357(3) 0.5197(2) 0.0334(6) Uani 0.502(9) 1 d D U P D 1
O5 O 0.9755(11) 0.8168(6) 0.4886(5) 0.0345(16) Uani 0.502(9) 1 d D U P D 1
O6 O 1.1301(6) 0.7586(7) 0.5463(4) 0.0343(13) Uani 0.502(9) 1 d D U P D 1
O7 O 1.0587(5) 0.6719(3) 0.4687(2) 0.0401(11) Uani 0.502(9) 1 d D U P D 1
O8 O 0.9307(3) 0.6936(3) 0.5746(3) 0.0443(14) Uani 0.502(9) 1 d D U P D 1
Cl1A Cl 1.0374(5) 0.7463(3) 0.5014(3) 0.0390(7) Uani 0.498(9) 1 d D U P D 2
O5A O 0.9938(10) 0.8293(6) 0.4699(5) 0.0335(16) Uani 0.498(9) 1 d D U P D 2
O6A O 1.1012(10) 0.7660(8) 0.5542(6) 0.079(3) Uani 0.498(9) 1 d D U P D 2
O7A O 1.1218(7) 0.7032(4) 0.4484(3) 0.0624(17) Uani 0.498(9) 1 d D U P D 2
O8A O 0.9367(5) 0.6871(3) 0.5303(4) 0.0575(15) Uani 0.498(9) 1 d D U P D 2
Cl2 Cl 0.64837(19) 0.48429(13) 0.80225(10) 0.0360(3) Uani 0.835(5) 1 d D U P E
1
O9 O 0.5930(4) 0.4523(3) 0.74907(17) 0.0496(9) Uani 0.835(5) 1 d D U P E 1
O10 O 0.7397(4) 0.5517(3) 0.7698(3) 0.0482(9) Uani 0.835(5) 1 d D U P E 1
O11 O 0.5540(2) 0.52302(19) 0.85317(13) 0.0530(8) Uani 0.835(5) 1 d D U P E 1
O12 O 0.7059(3) 0.41169(16) 0.83747(15) 0.0550(8) Uani 0.835(5) 1 d D U P E 1
Cl2A Cl 0.6169(8) 0.4989(6) 0.8022(5) 0.0360(17) Uani 0.165(5) 1 d D U P E 2
O9A O 0.5579(19) 0.4347(13) 0.7694(9) 0.052(4) Uani 0.165(5) 1 d D U P E 2
O10A O 0.7338(17) 0.5286(17) 0.7624(13) 0.063(6) Uani 0.165(5) 1 d D U P E 2
O11A O 0.5352(9) 0.5721(8) 0.8183(7) 0.048(3) Uani 0.165(5) 1 d D U P E 2
O12A O 0.6329(12) 0.4557(10) 0.8697(6) 0.058(4) Uani 0.165(5) 1 d D U P E 2
Cl3 Cl 0.2170(3) 0.9390(2) 0.7894(2) 0.0801(11) Uani 0.648(8) 1 d D U P F 1
O13 O 0.3365(6) 0.9807(5) 0.7649(4) 0.0570(13) Uani 0.648(8) 1 d D U P F 1
O14 O 0.1553(4) 0.9830(3) 0.8522(2) 0.0577(12) Uani 0.648(8) 1 d D U P F 1
O15 O 0.2375(5) 0.8490(3) 0.8179(3) 0.0818(19) Uani 0.648(8) 1 d D U P F 1
O16 O 0.1377(4) 0.9416(4) 0.7445(2) 0.0788(17) Uani 0.648(8) 1 d D U P F 1
Cl3A Cl 0.2220(3) 0.9337(3) 0.7958(2) 0.0321(9) Uani 0.352(8) 1 d D U P F 2
O13A O 0.3117(14) 0.9961(10) 0.7463(9) 0.104(5) Uani 0.352(8) 1 d D U P F 2
O14A O 0.1139(7) 0.9819(5) 0.8133(6) 0.079(3) Uani 0.352(8) 1 d D U P F 2
O15A O 0.2592(15) 0.8707(11) 0.8447(7) 0.150(6) Uani 0.352(8) 1 d D U P F 2
O16A O 0.2019(10) 0.8747(7) 0.7427(5) 0.103(4) Uani 0.352(8) 1 d D U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9382(14) 2_766 ?
Cu1 O1 1.9382(14) . ?
Cu1 N1 2.0017(17) . ?
Cu1 N1 2.0017(17) 2_766 ?
O1 P1 1.5126(15) . ?
N1 C1 1.339(3) . ?
N1 C9 1.363(3) . ?
C1 C2 1.419(3) . ?
C1 P1 1.840(2) . ?
C2 C7 1.421(3) . ?
C2 C3 1.421(3) . ?
C3 C4 1.365(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.364(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C8 C9 1.365(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
P1 C21 1.776(5) . ?
P1 C21A 1.792(8) . ?
P1 C11 1.797(2) . ?
C11 C12 1.391(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.391(7) . ?
C21 C22 1.394(6) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C22A 1.390(9) . ?
C21A C26A 1.395(9) . ?
C22A C23A 1.391(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.371(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.377(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.379(8) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
Cu2 O2 1.9364(15) . ?
Cu2 O2 1.9364(15) 2_667 ?
Cu2 N2 1.9968(18) . ?
Cu2 N2 1.9968(18) 2_667 ?
O2 P2 1.5158(15) . ?
N2 C31 1.334(3) . ?
N2 C39 1.363(3) . ?
C31 C32 1.418(3) . ?
C31 P2 1.838(2) . ?
C32 C33 1.416(3) . ?
C32 C37 1.423(4) . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.422(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(4) . ?
C38 C39 1.367(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P2 C51 1.780(6) . ?
P2 C41 1.795(2) . ?
P2 C51A 1.821(15) . ?
C41 C42 1.391(3) . ?
C41 C46 1.393(3) . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.379(8) . ?
C51 C52 1.400(8) . ?
C52 C53 1.388(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51A C52A 1.389(18) . ?
C51A C56A 1.396(17) . ?
C52A C53A 1.388(15) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.371(18) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.364(17) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.385(13) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
Cu3 O4 1.934(5) . ?
Cu3 O3 1.935(5) . ?
Cu3 N3 2.012(5) . ?
Cu3 N4 2.013(5) . ?
O3 P3 1.514(5) . ?
N3 C61 1.332(6) . ?
N3 C69 1.358(6) . ?
C61 C62 1.427(5) . ?
C61 P3 1.833(6) . ?
C62 C63 1.418(6) . ?
C62 C67 1.424(6) . ?
C63 C64 1.364(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.407(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.363(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.426(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(7) . ?
C68 C69 1.373(6) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
P3 C81 1.789(5) . ?
P3 C71 1.792(5) . ?
C71 C72 1.386(7) . ?
C71 C76 1.400(7) . ?
C72 C73 1.401(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.360(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.385(7) . ?
C81 C86 1.398(7) . ?
C82 C83 1.391(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.356(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
O4 P4 1.515(5) . ?
N4 C91 1.334(6) . ?
N4 C99 1.357(6) . ?
C91 C92 1.426(5) . ?
C91 P4 1.837(6) . ?
C92 C93 1.418(6) . ?
C92 C97 1.425(7) . ?
C93 C94 1.364(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.408(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.363(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.423(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.389(7) . ?
C98 C99 1.377(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
P4 C111 1.785(5) . ?
P4 C101 1.799(5) . ?
C101 C102 1.385(7) . ?
C101 C106 1.403(6) . ?
C102 C103 1.399(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.361(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.369(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(7) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.387(7) . ?
C111 C116 1.398(7) . ?
C112 C113 1.387(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.362(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.401(7) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
Cl1 O6 1.415(7) . ?
Cl1 O8 1.438(5) . ?
Cl1 O7 1.446(6) . ?
Cl1 O5 1.451(8) . ?
Cl1A O8A 1.416(5) . ?
Cl1A O6A 1.423(8) . ?
Cl1A O7A 1.445(6) . ?
Cl1A O5A 1.447(7) . ?
Cl2 O12 1.432(3) . ?
Cl2 O9 1.439(3) . ?
Cl2 O10 1.439(4) . ?
Cl2 O11 1.445(3) . ?
Cl2A O10A 1.411(12) . ?
Cl2A O11A 1.424(10) . ?
Cl2A O9A 1.444(12) . ?
Cl2A O12A 1.457(10) . ?
Cl3 O16 1.357(5) . ?
Cl3 O13 1.430(6) . ?
Cl3 O15 1.437(6) . ?
Cl3 O14 1.495(5) . ?
Cl3A O14A 1.377(7) . ?
Cl3A O15A 1.391(9) . ?
Cl3A O16A 1.490(8) . ?
Cl3A O13A 1.497(10) . ?

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
O1 Cu1 O1 180.0 2_766 . ?
O1 Cu1 N1 93.82(6) 2_766 . ?
O1 Cu1 N1 86.18(6) . . ?
O1 Cu1 N1 86.18(6) 2_766 2_766 ?
O1 Cu1 N1 93.82(6) . 2_766 ?
N1 Cu1 N1 180.0 . 2_766 ?
P1 O1 Cu1 118.99(9) . . ?
C1 N1 C9 119.85(19) . . ?
C1 N1 Cu1 118.75(14) . . ?
C9 N1 Cu1 120.89(14) . . ?
N1 C1 C2 122.11(19) . . ?
N1 C1 P1 110.83(15) . . ?
C2 C1 P1 127.02(16) . . ?
C1 C2 C7 117.72(19) . . ?
C1 C2 C3 123.5(2) . . ?
C7 C2 C3 118.8(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 122.8(2) . . ?
C8 C7 C2 118.1(2) . . ?
C6 C7 C2 119.1(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C8 121.6(2) . . ?
N1 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O1 P1 C21 116.3(6) . . ?
O1 P1 C21A 111.1(12) . . ?
O1 P1 C11 110.15(9) . . ?
C21 P1 C11 108.6(4) . . ?
C21A P1 C11 109.1(8) . . ?
O1 P1 C1 103.85(9) . . ?
C21 P1 C1 107.9(3) . . ?
C21A P1 C1 112.7(7) . . ?
C11 P1 C1 109.77(9) . . ?
C12 C11 C16 119.44(19) . . ?
C12 C11 P1 116.85(15) . . ?
C16 C11 P1 123.67(17) . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C26 C21 C22 118.8(5) . . ?
C26 C21 P1 120.4(5) . . ?
C22 C21 P1 120.8(5) . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.1(5) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22A C21A C26A 119.7(9) . . ?
C22A C21A P1 119.0(10) . . ?
C26A C21A P1 120.3(9) . . ?
C21A C22A C23A 119.4(11) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C24A C23A C22A 119.7(11) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C23A C24A C25A 120.3(11) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A C26A 121.0(9) . . ?
C24A C25A H25A 119.5 . . ?
C26A C25A H25A 119.5 . . ?
C25A C26A C21A 118.6(8) . . ?
C25A C26A H26A 120.7 . . ?
C21A C26A H26A 120.7 . . ?
O2 Cu2 O2 180.0 . 2_667 ?
O2 Cu2 N2 86.32(7) . . ?
O2 Cu2 N2 93.68(7) 2_667 . ?
O2 Cu2 N2 93.67(7) . 2_667 ?
O2 Cu2 N2 86.32(7) 2_667 2_667 ?
N2 Cu2 N2 180.0 . 2_667 ?
P2 O2 Cu2 119.05(9) . . ?
C31 N2 C39 120.05(19) . . ?
C31 N2 Cu2 119.59(16) . . ?
C39 N2 Cu2 120.08(15) . . ?
N2 C31 C32 122.1(2) . . ?
N2 C31 P2 111.12(16) . . ?
C32 C31 P2 126.77(17) . . ?
C33 C32 C31 123.6(2) . . ?
C33 C32 C37 119.1(2) . . ?
C31 C32 C37 117.4(2) . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 C32 118.7(2) . . ?
C36 C37 C32 119.2(2) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N2 C39 C38 121.6(2) . . ?
N2 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
O2 P2 C51 114.4(5) . . ?
O2 P2 C41 109.69(10) . . ?
C51 P2 C41 109.4(4) . . ?
O2 P2 C51A 114.1(14) . . ?
C41 P2 C51A 107.2(11) . . ?
O2 P2 C31 103.86(9) . . ?
C51 P2 C31 107.9(2) . . ?
C41 P2 C31 111.42(11) . . ?
C51A P2 C31 110.7(6) . . ?
C42 C41 C46 119.3(2) . . ?
C42 C41 P2 117.18(16) . . ?
C46 C41 P2 123.50(18) . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C56 C51 C52 119.9(5) . . ?
C56 C51 P2 120.3(5) . . ?
C52 C51 P2 119.8(5) . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 119.2(4) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C52A C51A C56A 119.0(13) . . ?
C52A C51A P2 119.4(13) . . ?
C56A C51A P2 121.4(12) . . ?
C53A C52A C51A 120.3(12) . . ?
C53A C52A H52A 119.8 . . ?
C51A C52A H52A 119.8 . . ?
C54A C53A C52A 119.4(15) . . ?
C54A C53A H53A 120.3 . . ?
C52A C53A H53A 120.3 . . ?
C55A C54A C53A 120.9(18) . . ?
C55A C54A H54A 119.5 . . ?
C53A C54A H54A 119.5 . . ?
C54A C55A C56A 120.5(13) . . ?
C54A C55A H55A 119.8 . . ?
C56A C55A H55A 119.8 . . ?
C55A C56A C51A 119.3(11) . . ?
C55A C56A H56A 120.3 . . ?
C51A C56A H56A 120.3 . . ?
O4 Cu3 O3 176.0(17) . . ?
O4 Cu3 N3 96.9(4) . . ?
O3 Cu3 N3 86.2(3) . . ?
O4 Cu3 N4 86.3(3) . . ?
O3 Cu3 N4 90.7(4) . . ?
N3 Cu3 N4 176.8(8) . . ?
P3 O3 Cu3 118.7(4) . . ?
C61 N3 C69 120.1(6) . . ?
C61 N3 Cu3 119.2(4) . . ?
C69 N3 Cu3 120.6(5) . . ?
N3 C61 C62 122.5(5) . . ?
N3 C61 P3 110.8(4) . . ?
C62 C61 P3 126.5(5) . . ?
C63 C62 C67 118.5(5) . . ?
C63 C62 C61 124.6(5) . . ?
C67 C62 C61 116.9(5) . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 120.9(6) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 120.3(6) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 120.5(6) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C62 118.4(5) . . ?
C68 C67 C66 122.5(6) . . ?
C62 C67 C66 119.1(5) . . ?
C69 C68 C67 121.2(6) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
N3 C69 C68 120.9(7) . . ?
N3 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
O3 P3 C81 114.1(5) . . ?
O3 P3 C71 110.3(5) . . ?
C81 P3 C71 109.8(4) . . ?
O3 P3 C61 104.4(4) . . ?
C81 P3 C61 109.7(4) . . ?
C71 P3 C61 108.3(5) . . ?
C72 C71 C76 120.4(6) . . ?
C72 C71 P3 116.7(5) . . ?
C76 C71 P3 122.5(6) . . ?
C71 C72 C73 119.1(6) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 120.0(6) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 121.1(6) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 120.4(7) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 118.8(6) . . ?
C75 C76 H76 120.6 . . ?
C71 C76 H76 120.6 . . ?
C82 C81 C86 120.3(5) . . ?
C82 C81 P3 121.0(5) . . ?
C86 C81 P3 118.7(5) . . ?
C81 C82 C83 119.6(6) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C84 C83 C82 120.3(6) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 120.8(5) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C84 C85 C86 120.1(6) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 118.8(6) . . ?
C85 C86 H86 120.6 . . ?
C81 C86 H86 120.6 . . ?
P4 O4 Cu3 119.6(4) . . ?
C91 N4 C99 120.3(6) . . ?
C91 N4 Cu3 118.0(5) . . ?
C99 N4 Cu3 121.1(5) . . ?
N4 C91 C92 121.9(5) . . ?
N4 C91 P4 112.3(4) . . ?
C92 C91 P4 125.8(5) . . ?
C93 C92 C97 119.5(5) . . ?
C93 C92 C91 123.1(6) . . ?
C97 C92 C91 117.3(5) . . ?
C94 C93 C92 120.7(6) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C93 C94 C95 120.1(6) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 119.9 . . ?
C96 C95 C94 120.8(5) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C97 121.0(6) . . ?
C95 C96 H96 119.5 . . ?
C97 C96 H96 119.5 . . ?
C98 C97 C96 123.4(6) . . ?
C98 C97 C92 118.6(5) . . ?
C96 C97 C92 117.9(5) . . ?
C99 C98 C97 120.5(6) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
N4 C99 C98 121.3(6) . . ?
N4 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
O4 P4 C111 114.5(5) . . ?
O4 P4 C101 110.1(5) . . ?
C111 P4 C101 109.9(4) . . ?
O4 P4 C91 103.1(4) . . ?
C111 P4 C91 110.5(5) . . ?
C101 P4 C91 108.5(5) . . ?
C102 C101 C106 118.7(6) . . ?
C102 C101 P4 115.8(5) . . ?
C106 C101 P4 125.4(5) . . ?
C101 C102 C103 120.0(6) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.8(7) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C105 119.6(6) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C104 C105 C106 121.2(6) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 H105 119.4 . . ?
C105 C106 C101 119.4(6) . . ?
C105 C106 H106 120.3 . . ?
C101 C106 H106 120.3 . . ?
C112 C111 C116 120.2(5) . . ?
C112 C111 P4 120.5(4) . . ?
C116 C111 P4 119.3(5) . . ?
C111 C112 C113 119.6(5) . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 120.5(6) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 120.8(5) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C114 C115 C116 119.9(6) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C111 C116 C115 118.9(6) . . ?
C111 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
O6 Cl1 O8 110.6(5) . . ?
O6 Cl1 O7 111.3(5) . . ?
O8 Cl1 O7 106.6(4) . . ?
O6 Cl1 O5 108.9(7) . . ?
O8 Cl1 O5 109.1(5) . . ?
O7 Cl1 O5 110.4(5) . . ?
O8A Cl1A O6A 110.1(6) . . ?
O8A Cl1A O7A 108.3(4) . . ?
O6A Cl1A O7A 109.6(6) . . ?
O8A Cl1A O5A 110.8(6) . . ?
O6A Cl1A O5A 108.9(7) . . ?
O7A Cl1A O5A 109.0(5) . . ?
O12 Cl2 O9 110.3(2) . . ?
O12 Cl2 O10 110.2(3) . . ?
O9 Cl2 O10 108.5(3) . . ?
O12 Cl2 O11 108.3(2) . . ?
O9 Cl2 O11 110.2(2) . . ?
O10 Cl2 O11 109.4(2) . . ?
O10A Cl2A O11A 111.6(13) . . ?
O10A Cl2A O9A 113.0(13) . . ?
O11A Cl2A O9A 110.2(11) . . ?
O10A Cl2A O12A 109.4(13) . . ?
O11A Cl2A O12A 104.8(9) . . ?
O9A Cl2A O12A 107.5(11) . . ?
O16 Cl3 O13 118.0(4) . . ?
O16 Cl3 O15 111.9(4) . . ?
O13 Cl3 O15 107.4(4) . . ?
O16 Cl3 O14 108.6(4) . . ?
O13 Cl3 O14 106.7(5) . . ?
O15 Cl3 O14 103.1(4) . . ?
O14A Cl3A O15A 120.5(8) . . ?
O14A Cl3A O16A 106.8(7) . . ?
O15A Cl3A O16A 100.5(8) . . ?
O14A Cl3A O13A 106.0(8) . . ?
O15A Cl3A O13A 122.7(9) . . ?
O16A Cl3A O13A 95.8(8) . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.062



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/Toluene'
####################################################################### 
# 
# 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_P21151
_database_code_depnum_ccdc_archive 'CCDC 2218766'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-01-26 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            'C67 H53 Cl6 Cu2 F12 N4 P5'
_chemical_formula_weight         1636.76

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'
F F 0.0171 0.0103 '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                   12.4808(10)
_cell_length_b                   23.632(2)
_cell_length_c                   23.161(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.416(3)
_cell_angle_gamma                90
_cell_volume                     6774.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      32.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             3304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_T_max  0.6398
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            645915
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.236
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        25.242
_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             25821
_reflns_number_gt                21461
_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       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 Whole-molecule disorder corresponding to a mixture of molecules.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+7.0337P] 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         25821
_refine_ls_number_parameters     1596
_refine_ls_number_restraints     6241
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.981
_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 0.42925(3) 0.37203(2) 0.71532(2) 0.01695(6) Uani 0.9261(9) 1 d D U P A 1
Cu2 Cu 0.63301(3) 0.41316(2) 0.73945(2) 0.01973(7) Uani 0.9261(9) 1 d D U P A 1
N1 N 0.62791(15) 0.43376(10) 0.82344(8) 0.0193(3) Uani 0.9261(9) 1 d D U P A 1
C1 C 0.6957(2) 0.47210(13) 0.84864(10) 0.0230(4) Uani 0.9261(9) 1 d D U P A 1
H1 H 0.746095 0.488733 0.826296 0.028 Uiso 0.9261(9) 1 calc R U P A 1
C2 C 0.6970(2) 0.48959(14) 0.90694(10) 0.0235(3) Uani 0.9261(9) 1 d D U P A 1
C3 C 0.7744(3) 0.52910(15) 0.93260(11) 0.0318(5) Uani 0.9261(9) 1 d D U P A 1
H3 H 0.824249 0.546024 0.910074 0.038 Uiso 0.9261(9) 1 calc R U P A 1
C4 C 0.7765(3) 0.54259(16) 0.99031(12) 0.0359(6) Uani 0.9261(9) 1 d D U P A 1
H4 H 0.828140 0.568968 1.007915 0.043 Uiso 0.9261(9) 1 calc R U P A 1
C5 C 0.7025(3) 0.51752(17) 1.02363(12) 0.0334(5) Uani 0.9261(9) 1 d D U P A 1
H5 H 0.705855 0.526849 1.063718 0.040 Uiso 0.9261(9) 1 calc R U P A 1
C6 C 0.6254(2) 0.47990(15) 0.99951(10) 0.0272(5) Uani 0.9261(9) 1 d D U P A 1
H6 H 0.575550 0.463915 1.022619 0.033 Uiso 0.9261(9) 1 calc R U P A 1
C7 C 0.6209(2) 0.46508(12) 0.93992(10) 0.0210(4) Uani 0.9261(9) 1 d D U P A 1
C8 C 0.5464(2) 0.42537(10) 0.91166(8) 0.0195(4) Uani 0.9261(9) 1 d D U P A 1
H8 H 0.492059 0.409410 0.931860 0.023 Uiso 0.9261(9) 1 calc R U P A 1
C9 C 0.55307(18) 0.41013(10) 0.85502(9) 0.0178(3) Uani 0.9261(9) 1 d D U P A 1
P1 P 0.47341(7) 0.35388(5) 0.81516(4) 0.01656(13) Uani 0.9261(9) 1 d D U P A 1
C11 C 0.55354(15) 0.29089(8) 0.83712(9) 0.0181(3) Uani 0.9261(9) 1 d D U P A 1
C12 C 0.6336(2) 0.28990(10) 0.88530(12) 0.0225(4) Uani 0.9261(9) 1 d D U P A 1
H12 H 0.653675 0.324004 0.905575 0.027 Uiso 0.9261(9) 1 calc R U P A 1
C13 C 0.6840(2) 0.23928(11) 0.90380(12) 0.0260(4) Uani 0.9261(9) 1 d D U P A 1
H13 H 0.738014 0.238847 0.936706 0.031 Uiso 0.9261(9) 1 calc R U P A 1
C14 C 0.6551(2) 0.18936(10) 0.87393(9) 0.0269(4) Uani 0.9261(9) 1 d D U P A 1
H14 H 0.689081 0.154752 0.886549 0.032 Uiso 0.9261(9) 1 calc R U P A 1
C15 C 0.5762(2) 0.19012(9) 0.82553(9) 0.0268(4) Uani 0.9261(9) 1 d D U P A 1
H15 H 0.556785 0.156037 0.805086 0.032 Uiso 0.9261(9) 1 calc R U P A 1
C16 C 0.5260(2) 0.24067(9) 0.80706(11) 0.0225(4) Uani 0.9261(9) 1 d D U P A 1
H16 H 0.472631 0.241024 0.773859 0.027 Uiso 0.9261(9) 1 calc R U P A 1
C21 C 0.35744(14) 0.34441(9) 0.85523(8) 0.0179(3) Uani 0.9261(9) 1 d D U P A 1
C22 C 0.27069(19) 0.38167(11) 0.84419(11) 0.0234(4) Uani 0.9261(9) 1 d D U P A
1
H22 H 0.274235 0.411849 0.817411 0.028 Uiso 0.9261(9) 1 calc R U P A 1
C23 C 0.1788(2) 0.37521(14) 0.87192(11) 0.0263(4) Uani 0.9261(9) 1 d D U P A 1
H23 H 0.120644 0.401220 0.864471 0.032 Uiso 0.9261(9) 1 calc R U P A 1
C24 C 0.1723(2) 0.33067(14) 0.91050(11) 0.0258(4) Uani 0.9261(9) 1 d D U P A 1
H24 H 0.109268 0.325714 0.928932 0.031 Uiso 0.9261(9) 1 calc R U P A 1
C25 C 0.2581(3) 0.29362(17) 0.92192(18) 0.0296(5) Uani 0.9261(9) 1 d D U P A 1
H25 H 0.254170 0.263415 0.948627 0.036 Uiso 0.9261(9) 1 calc R U P A 1
C26 C 0.3507(2) 0.30026(14) 0.89446(16) 0.0256(4) Uani 0.9261(9) 1 d D U P A 1
H26 H 0.409256 0.274570 0.902582 0.031 Uiso 0.9261(9) 1 calc R U P A 1
N2 N 0.61914(13) 0.47582(12) 0.68345(16) 0.0213(3) Uani 0.9261(9) 1 d D U P A 1
C31 C 0.70671(16) 0.49572(9) 0.66390(10) 0.0250(3) Uani 0.9261(9) 1 d D U P A 1
H31 H 0.773523 0.476994 0.675079 0.030 Uiso 0.9261(9) 1 calc R U P A 1
C32 C 0.70566(16) 0.54352(9) 0.62719(9) 0.0259(3) Uani 0.9261(9) 1 d D U P A 1
C33 C 0.80170(19) 0.56305(11) 0.60702(10) 0.0337(4) Uani 0.9261(9) 1 d D U P A
1
H33 H 0.868571 0.544505 0.618565 0.040 Uiso 0.9261(9) 1 calc R U P A 1
C34 C 0.7968(2) 0.60899(11) 0.57069(11) 0.0380(5) Uani 0.9261(9) 1 d D U P A 1
H34 H 0.860519 0.622124 0.556595 0.046 Uiso 0.9261(9) 1 calc R U P A 1
C35 C 0.6976(2) 0.63695(10) 0.55405(11) 0.0366(4) Uani 0.9261(9) 1 d D U P A 1
H35 H 0.695582 0.668594 0.528639 0.044 Uiso 0.9261(9) 1 calc R U P A 1
C36 C 0.6038(2) 0.61932(9) 0.57385(10) 0.0314(4) Uani 0.9261(9) 1 d D U P A 1
H36 H 0.538097 0.639204 0.563130 0.038 Uiso 0.9261(9) 1 calc R U P A 1
C37 C 0.60639(17) 0.57110(8) 0.61048(8) 0.0244(3) Uani 0.9261(9) 1 d D U P A 1
C38 C 0.51245(16) 0.54817(8) 0.63043(9) 0.0222(3) Uani 0.9261(9) 1 d D U P A 1
H38 H 0.443946 0.565156 0.619207 0.027 Uiso 0.9261(9) 1 calc R U P A 1
C39 C 0.52089(14) 0.50158(8) 0.66583(8) 0.0192(3) Uani 0.9261(9) 1 d D U P A 1
P2 P 0.40734(7) 0.46874(4) 0.69637(6) 0.01698(13) Uani 0.9261(9) 1 d D U P A 1
C41 C 0.39853(14) 0.51464(8) 0.75938(8) 0.0185(3) Uani 0.9261(9) 1 d D U P A 1
C42 C 0.48815(15) 0.54460(10) 0.78512(10) 0.0225(3) Uani 0.9261(9) 1 d D U P A
1
H42 H 0.554307 0.542594 0.769025 0.027 Uiso 0.9261(9) 1 calc R U P A 1
C43 C 0.48131(17) 0.57759(11) 0.83449(10) 0.0264(4) Uani 0.9261(9) 1 d D U P A
1
H43 H 0.542642 0.598119 0.851773 0.032 Uiso 0.9261(9) 1 calc R U P A 1
C44 C 0.38531(18) 0.58044(11) 0.85831(10) 0.0280(4) Uani 0.9261(9) 1 d D U P A
1
H44 H 0.380809 0.602987 0.891867 0.034 Uiso 0.9261(9) 1 calc R U P A 1
C45 C 0.29566(17) 0.55043(12) 0.83327(10) 0.0266(4) Uani 0.9261(9) 1 d D U P A
1
H45 H 0.230039 0.552169 0.849915 0.032 Uiso 0.9261(9) 1 calc R U P A 1
C46 C 0.30173(16) 0.51771(11) 0.78369(10) 0.0217(3) Uani 0.9261(9) 1 d D U P A
1
H46 H 0.240046 0.497461 0.766392 0.026 Uiso 0.9261(9) 1 calc R U P A 1
C51 C 0.28795(14) 0.48872(9) 0.64631(9) 0.0192(3) Uani 0.9261(9) 1 d D U P A 1
C52 C 0.24298(16) 0.54302(10) 0.64598(11) 0.0228(4) Uani 0.9261(9) 1 d D U P A
1
H52 H 0.274266 0.570667 0.672790 0.027 Uiso 0.9261(9) 1 calc R U P A 1
C53 C 0.15287(17) 0.55679(11) 0.60670(11) 0.0270(4) Uani 0.9261(9) 1 d D U P A
1
H53 H 0.124099 0.594043 0.605950 0.032 Uiso 0.9261(9) 1 calc R U P A 1
C54 C 0.10522(18) 0.51619(13) 0.56875(11) 0.0301(5) Uani 0.9261(9) 1 d D U P A
1
H54 H 0.042924 0.525489 0.542415 0.036 Uiso 0.9261(9) 1 calc R U P A 1
C55 C 0.14784(19) 0.46189(14) 0.56889(13) 0.0279(5) Uani 0.9261(9) 1 d D U P A
1
H55 H 0.114505 0.434098 0.542886 0.034 Uiso 0.9261(9) 1 calc R U P A 1
C56 C 0.23961(18) 0.44826(11) 0.60725(12) 0.0222(4) Uani 0.9261(9) 1 d D U P A
1
H56 H 0.269467 0.411309 0.606867 0.027 Uiso 0.9261(9) 1 calc R U P A 1
N3 N 0.70289(11) 0.33760(6) 0.73974(6) 0.0206(2) Uani 0.9261(9) 1 d D U P A 1
C61 C 0.78574(14) 0.32358(8) 0.77860(8) 0.0225(3) Uani 0.9261(9) 1 d D U P A 1
H61 H 0.817177 0.352058 0.804367 0.027 Uiso 0.9261(9) 1 calc R U P A 1
C62 C 0.83003(14) 0.26850(8) 0.78386(8) 0.0228(3) Uani 0.9261(9) 1 d D U P A 1
C63 C 0.91372(15) 0.25427(9) 0.82866(9) 0.0279(3) Uani 0.9261(9) 1 d D U P A 1
H63 H 0.942838 0.282117 0.855848 0.034 Uiso 0.9261(9) 1 calc R U P A 1
C64 C 0.95247(16) 0.19986(9) 0.83250(9) 0.0312(3) Uani 0.9261(9) 1 d D U P A 1
H64 H 1.007603 0.189880 0.862995 0.037 Uiso 0.9261(9) 1 calc R U P A 1
C65 C 0.91118(17) 0.15875(9) 0.79161(10) 0.0310(3) Uani 0.9261(9) 1 d D U P A 1
H65 H 0.940351 0.121569 0.794127 0.037 Uiso 0.9261(9) 1 calc R U P A 1
C66 C 0.82893(17) 0.17168(9) 0.74793(9) 0.0295(3) Uani 0.9261(9) 1 d D U P A 1
H66 H 0.801545 0.143504 0.720692 0.035 Uiso 0.9261(9) 1 calc R U P A 1
C67 C 0.78559(14) 0.22690(8) 0.74382(8) 0.0238(3) Uani 0.9261(9) 1 d D U P A 1
C68 C 0.69665(14) 0.24262(8) 0.70221(8) 0.0237(3) Uani 0.9261(9) 1 d D U P A 1
H68 H 0.664797 0.215695 0.674730 0.028 Uiso 0.9261(9) 1 calc R U P A 1
C69 C 0.65719(13) 0.29655(7) 0.70188(7) 0.0203(2) Uani 0.9261(9) 1 d D U P A 1
P3 P 0.53805(3) 0.32421(2) 0.65626(2) 0.01953(8) Uani 0.9261(9) 1 d D U P A 1
C71 C 0.60015(15) 0.36587(8) 0.60299(7) 0.0235(3) Uani 0.9261(9) 1 d D U P A 1
C72 C 0.53336(18) 0.40197(9) 0.56714(8) 0.0291(3) Uani 0.9261(9) 1 d D U P A 1
H72 H 0.458751 0.404552 0.571220 0.035 Uiso 0.9261(9) 1 calc R U P A 1
C73 C 0.5757(2) 0.43431(10) 0.52532(9) 0.0367(4) Uani 0.9261(9) 1 d D U P A 1
H73 H 0.529611 0.458706 0.500753 0.044 Uiso 0.9261(9) 1 calc R U P A 1
C74 C 0.6839(2) 0.43128(11) 0.51918(10) 0.0400(4) Uani 0.9261(9) 1 d D U P A 1
H74 H 0.712310 0.454098 0.490988 0.048 Uiso 0.9261(9) 1 calc R U P A 1
C75 C 0.7514(2) 0.39498(11) 0.55408(10) 0.0394(4) Uani 0.9261(9) 1 d D U P A 1
H75 H 0.825774 0.392379 0.549448 0.047 Uiso 0.9261(9) 1 calc R U P A 1
C76 C 0.70936(17) 0.36228(9) 0.59607(9) 0.0307(3) Uani 0.9261(9) 1 d D U P A 1
H76 H 0.755421 0.337419 0.620085 0.037 Uiso 0.9261(9) 1 calc R U P A 1
C81 C 0.48476(14) 0.26368(7) 0.61290(7) 0.0220(3) Uani 0.9261(9) 1 d D U P A 1
C82 C 0.38717(16) 0.23916(8) 0.62328(8) 0.0260(3) Uani 0.9261(9) 1 d D U P A 1
H82 H 0.349193 0.254013 0.652905 0.031 Uiso 0.9261(9) 1 calc R U P A 1
C83 C 0.34546(17) 0.19310(9) 0.59041(9) 0.0296(3) Uani 0.9261(9) 1 d D U P A 1
H83 H 0.278902 0.176672 0.597474 0.036 Uiso 0.9261(9) 1 calc R U P A 1
C84 C 0.40099(17) 0.17109(9) 0.54727(9) 0.0300(3) Uani 0.9261(9) 1 d D U P A 1
H84 H 0.373029 0.139231 0.525261 0.036 Uiso 0.9261(9) 1 calc R U P A 1
C85 C 0.49712(18) 0.19558(9) 0.53636(9) 0.0307(4) Uani 0.9261(9) 1 d D U P A 1
H85 H 0.534598 0.180591 0.506601 0.037 Uiso 0.9261(9) 1 calc R U P A 1
C86 C 0.53918(15) 0.24188(9) 0.56855(8) 0.0274(3) Uani 0.9261(9) 1 d D U P A 1
H86 H 0.604745 0.258747 0.560513 0.033 Uiso 0.9261(9) 1 calc R U P A 1
N4 N 0.27355(13) 0.34562(7) 0.70471(7) 0.0216(2) Uani 0.9261(9) 1 d D U P A 1
C91 C 0.18325(17) 0.33961(8) 0.70648(9) 0.0250(3) Uani 0.9261(9) 1 d D U P A 1
C92 C 0.06802(19) 0.33317(12) 0.70982(13) 0.0395(5) Uani 0.9261(9) 1 d D U P A
1
H92A H 0.057648 0.316878 0.747614 0.059 Uiso 0.9261(9) 1 calc R U P A 1
H92B H 0.036146 0.308035 0.678586 0.059 Uiso 0.9261(9) 1 calc R U P A 1
H92C H 0.032834 0.370277 0.705518 0.059 Uiso 0.9261(9) 1 calc R U P A 1
Cu1A Cu 0.3995(3) 0.37698(17) 0.72208(18) 0.0134(5) Uani 0.0739(9) 1 d D U P A
2
Cu2A Cu 0.6050(3) 0.4091(2) 0.7372(2) 0.0155(6) Uani 0.0739(9) 1 d D U P A 2
N1A N 0.6122(18) 0.4321(11) 0.8218(7) 0.0167(15) Uani 0.0739(9) 1 d D U P A 2
C1A C 0.682(2) 0.4709(14) 0.8429(9) 0.0196(18) Uani 0.0739(9) 1 d D U P A 2
H1A H 0.725929 0.488371 0.817311 0.023 Uiso 0.0739(9) 1 calc R U P A 2
C2A C 0.695(3) 0.4877(15) 0.9018(10) 0.0225(17) Uani 0.0739(9) 1 d D U P A 2
C3A C 0.772(3) 0.5294(16) 0.9225(13) 0.026(2) Uani 0.0739(9) 1 d D U P A 2
H3A H 0.815779 0.546836 0.896857 0.032 Uiso 0.0739(9) 1 calc R U P A 2
C4A C 0.782(3) 0.5442(18) 0.9800(14) 0.030(2) Uani 0.0739(9) 1 d D U P A 2
H4A H 0.833265 0.572385 0.994374 0.036 Uiso 0.0739(9) 1 calc R U P A 2
C5A C 0.718(4) 0.518(2) 1.0182(12) 0.031(2) Uani 0.0739(9) 1 d D U P A 2
H5A H 0.727614 0.528897 1.058100 0.037 Uiso 0.0739(9) 1 calc R U P A 2
C6A C 0.643(3) 0.4778(19) 0.9992(10) 0.026(2) Uani 0.0739(9) 1 d D U P A 2
H6A H 0.599800 0.460895 1.025516 0.031 Uiso 0.0739(9) 1 calc R U P A 2
C7A C 0.629(3) 0.4616(15) 0.9396(9) 0.0217(17) Uani 0.0739(9) 1 d D U P A 2
C8A C 0.555(3) 0.4197(14) 0.9159(8) 0.0182(18) Uani 0.0739(9) 1 d D U P A 2
H8A H 0.511869 0.399904 0.940343 0.022 Uiso 0.0739(9) 1 calc R U P A 2
C9A C 0.5449(18) 0.4079(10) 0.8575(8) 0.0165(13) Uani 0.0739(9) 1 d D U P A 2
P1A P 0.4584(11) 0.3542(7) 0.8183(5) 0.0157(9) Uani 0.0739(9) 1 d D U P A 2
C11A C 0.5371(14) 0.2898(8) 0.8358(8) 0.0180(15) Uani 0.0739(9) 1 d D U P A 2
C12A C 0.618(3) 0.2866(11) 0.8831(13) 0.021(2) Uani 0.0739(9) 1 d D U P A 2
H12A H 0.634588 0.318637 0.907475 0.025 Uiso 0.0739(9) 1 calc R U P A 2
C13A C 0.676(3) 0.2364(13) 0.8945(15) 0.025(2) Uani 0.0739(9) 1 d D U P A 2
H13A H 0.731920 0.234063 0.926407 0.029 Uiso 0.0739(9) 1 calc R U P A 2
C14A C 0.651(3) 0.1898(11) 0.8587(12) 0.026(2) Uani 0.0739(9) 1 d D U P A 2
H14A H 0.689349 0.155361 0.866708 0.031 Uiso 0.0739(9) 1 calc R U P A 2
C15A C 0.571(3) 0.1929(10) 0.8113(12) 0.025(2) Uani 0.0739(9) 1 d D U P A 2
H15A H 0.555293 0.160995 0.786729 0.030 Uiso 0.0739(9) 1 calc R U P A 2
C16A C 0.513(3) 0.2430(10) 0.7998(12) 0.022(2) Uani 0.0739(9) 1 d D U P A 2
H16A H 0.458051 0.245265 0.767627 0.026 Uiso 0.0739(9) 1 calc R U P A 2
C21A C 0.3440(13) 0.3441(9) 0.8594(8) 0.0185(14) Uani 0.0739(9) 1 d D U P A 2
C22A C 0.2580(19) 0.3825(13) 0.8527(13) 0.0206(19) Uani 0.0739(9) 1 d D U P A 2
H22A H 0.260268 0.413608 0.826862 0.025 Uiso 0.0739(9) 1 calc R U P A 2
C23A C 0.170(2) 0.3764(16) 0.8828(15) 0.022(2) Uani 0.0739(9) 1 d D U P A 2
H23A H 0.112422 0.403153 0.877587 0.027 Uiso 0.0739(9) 1 calc R U P A 2
C24A C 0.164(2) 0.3312(17) 0.9206(15) 0.023(2) Uani 0.0739(9) 1 d D U P A 2
H24A H 0.103388 0.326498 0.940775 0.028 Uiso 0.0739(9) 1 calc R U P A 2
C25A C 0.249(3) 0.2930(18) 0.929(2) 0.0228(19) Uani 0.0739(9) 1 d D U P A 2
H25A H 0.246720 0.262487 0.955206 0.027 Uiso 0.0739(9) 1 calc R U P A 2
C26A C 0.337(3) 0.2991(15) 0.8980(18) 0.0210(19) Uani 0.0739(9) 1 d D U P A 2
H26A H 0.393923 0.272145 0.903518 0.025 Uiso 0.0739(9) 1 calc R U P A 2
N2A N 0.6021(13) 0.4796(15) 0.682(2) 0.0182(13) Uani 0.0739(9) 1 d D U P A 2
C31A C 0.6861(13) 0.5060(8) 0.6619(10) 0.0218(18) Uani 0.0739(9) 1 d D U P A 2
H31A H 0.756213 0.491994 0.675359 0.026 Uiso 0.0739(9) 1 calc R U P A 2
C32A C 0.6801(13) 0.5526(6) 0.6232(7) 0.0247(16) Uani 0.0739(9) 1 d D U P A 2
C33A C 0.7730(14) 0.5759(8) 0.6022(9) 0.0305(18) Uani 0.0739(9) 1 d D U P A 2
H33A H 0.842497 0.560287 0.613990 0.037 Uiso 0.0739(9) 1 calc R U P A 2
C34A C 0.7612(17) 0.6211(8) 0.5647(9) 0.033(2) Uani 0.0739(9) 1 d D U P A 2
H34A H 0.822941 0.636795 0.550623 0.039 Uiso 0.0739(9) 1 calc R U P A 2
C35A C 0.6583(18) 0.6445(9) 0.5469(9) 0.032(2) Uani 0.0739(9) 1 d D U P A 2
H35A H 0.651781 0.675785 0.520895 0.039 Uiso 0.0739(9) 1 calc R U P A 2
C36A C 0.5675(16) 0.6229(8) 0.5665(9) 0.0267(19) Uani 0.0739(9) 1 d D U P A 2
H36A H 0.498529 0.638999 0.554219 0.032 Uiso 0.0739(9) 1 calc R U P A 2
C37A C 0.5779(13) 0.5761(6) 0.6052(7) 0.0238(16) Uani 0.0739(9) 1 d D U P A 2
C38A C 0.4887(13) 0.5509(6) 0.6277(7) 0.0197(18) Uani 0.0739(9) 1 d D U P A 2
H38A H 0.418092 0.565489 0.616634 0.024 Uiso 0.0739(9) 1 calc R U P A 2
C39A C 0.5032(11) 0.5059(6) 0.6651(7) 0.0174(13) Uani 0.0739(9) 1 d D U P A 2
P2A P 0.3926(10) 0.4712(5) 0.6958(7) 0.0157(8) Uani 0.0739(9) 1 d D U P A 2
C41A C 0.3802(14) 0.5145(6) 0.7602(7) 0.0167(13) Uani 0.0739(9) 1 d D U P A 2
C42A C 0.4652(15) 0.5470(11) 0.7866(11) 0.022(2) Uani 0.0739(9) 1 d D U P A 2
H42A H 0.532290 0.547510 0.771272 0.026 Uiso 0.0739(9) 1 calc R U P A 2
C43A C 0.4515(17) 0.5791(12) 0.8358(11) 0.024(2) Uani 0.0739(9) 1 d D U P A 2
H43A H 0.509638 0.601241 0.854332 0.029 Uiso 0.0739(9) 1 calc R U P A 2
C44A C 0.3540(18) 0.5787(12) 0.8576(10) 0.025(2) Uani 0.0739(9) 1 d D U P A 2
H44A H 0.345071 0.601016 0.890719 0.030 Uiso 0.0739(9) 1 calc R U P A 2
C45A C 0.2690(18) 0.5463(14) 0.8318(12) 0.0233(19) Uani 0.0739(9) 1 d D U P A 2
H45A H 0.202487 0.545792 0.847635 0.028 Uiso 0.0739(9) 1 calc R U P A 2
C46A C 0.2814(16) 0.5144(13) 0.7825(12) 0.0214(19) Uani 0.0739(9) 1 d D U P A 2
H46A H 0.222657 0.492633 0.764155 0.026 Uiso 0.0739(9) 1 calc R U P A 2
C51A C 0.2698(10) 0.4898(9) 0.6476(8) 0.0189(15) Uani 0.0739(9) 1 d D U P A 2
C52A C 0.2217(17) 0.5433(10) 0.6484(13) 0.021(2) Uani 0.0739(9) 1 d D U P A 2
H52A H 0.253423 0.571509 0.674478 0.025 Uiso 0.0739(9) 1 calc R U P A 2
C53A C 0.1281(18) 0.5555(13) 0.6113(14) 0.024(2) Uani 0.0739(9) 1 d D U P A 2
H53A H 0.095488 0.591723 0.612496 0.029 Uiso 0.0739(9) 1 calc R U P A 2
C54A C 0.0821(19) 0.5151(16) 0.5728(13) 0.027(2) Uani 0.0739(9) 1 d D U P A 2
H54A H 0.018646 0.523790 0.547026 0.032 Uiso 0.0739(9) 1 calc R U P A 2
C55A C 0.128(2) 0.4617(16) 0.5715(16) 0.025(2) Uani 0.0739(9) 1 d D U P A 2
H55A H 0.095746 0.433791 0.545371 0.030 Uiso 0.0739(9) 1 calc R U P A 2
C56A C 0.222(2) 0.4491(12) 0.6085(14) 0.021(2) Uani 0.0739(9) 1 d D U P A 2
H56A H 0.253974 0.412725 0.607203 0.025 Uiso 0.0739(9) 1 calc R U P A 2
N3A N 0.4321(8) 0.3118(4) 0.6643(5) 0.0175(12) Uani 0.0739(9) 1 d D U P A 2
C61A C 0.3472(10) 0.2815(5) 0.6413(5) 0.0194(17) Uani 0.0739(9) 1 d D U P A 2
H61A H 0.278713 0.290787 0.652401 0.023 Uiso 0.0739(9) 1 calc R U P A 2
C62A C 0.3517(10) 0.2362(6) 0.6014(7) 0.0211(16) Uani 0.0739(9) 1 d D U P A 2
C63A C 0.2588(10) 0.2049(6) 0.5796(7) 0.0234(19) Uani 0.0739(9) 1 d D U P A 2
H63A H 0.190671 0.213693 0.591485 0.028 Uiso 0.0739(9) 1 calc R U P A 2
C64A C 0.2682(12) 0.1615(7) 0.5412(7) 0.026(2) Uani 0.0739(9) 1 d D U P A 2
H64A H 0.206337 0.139649 0.527281 0.031 Uiso 0.0739(9) 1 calc R U P A 2
C65A C 0.3681(12) 0.1490(7) 0.5221(8) 0.0274(19) Uani 0.0739(9) 1 d D U P A 2
H65A H 0.372751 0.119591 0.494590 0.033 Uiso 0.0739(9) 1 calc R U P A 2
C66A C 0.4590(12) 0.1793(7) 0.5431(8) 0.0243(17) Uani 0.0739(9) 1 d D U P A 2
H66A H 0.526673 0.169928 0.530973 0.029 Uiso 0.0739(9) 1 calc R U P A 2
C67A C 0.4520(9) 0.2240(6) 0.5824(7) 0.0233(14) Uani 0.0739(9) 1 d D U P A 2
C68A C 0.5413(10) 0.2570(6) 0.6057(6) 0.0207(16) Uani 0.0739(9) 1 d D U P A 2
H68A H 0.610112 0.250448 0.593537 0.025 Uiso 0.0739(9) 1 calc R U P A 2
C69A C 0.5297(7) 0.2984(5) 0.6456(6) 0.0194(13) Uani 0.0739(9) 1 d D U P A 2
P3A P 0.6465(4) 0.3399(2) 0.6790(2) 0.0194(7) Uani 0.0739(9) 1 d D U P A 2
C71A C 0.6861(11) 0.3777(3) 0.6169(4) 0.0259(13) Uani 0.0739(9) 1 d D U P A 2
C72A C 0.7941(11) 0.3857(8) 0.6096(7) 0.034(2) Uani 0.0739(9) 1 d D U P A 2
H72A H 0.849229 0.370756 0.637605 0.041 Uiso 0.0739(9) 1 calc R U P A 2
C73A C 0.8219(15) 0.4153(9) 0.5618(8) 0.038(2) Uani 0.0739(9) 1 d D U P A 2
H73A H 0.895928 0.420309 0.557330 0.046 Uiso 0.0739(9) 1 calc R U P A 2
C74A C 0.7433(18) 0.4375(9) 0.5208(8) 0.040(2) Uani 0.0739(9) 1 d D U P A 2
H74A H 0.763214 0.457971 0.488550 0.048 Uiso 0.0739(9) 1 calc R U P A 2
C75A C 0.6352(18) 0.4300(9) 0.5267(7) 0.0348(19) Uani 0.0739(9) 1 d D U P A 2
H75A H 0.580622 0.445809 0.498964 0.042 Uiso 0.0739(9) 1 calc R U P A 2
C76A C 0.6072(13) 0.3990(8) 0.5739(6) 0.0311(16) Uani 0.0739(9) 1 d D U P A 2
H76A H 0.533091 0.392300 0.576931 0.037 Uiso 0.0739(9) 1 calc R U P A 2
C81A C 0.7477(6) 0.2870(4) 0.7022(6) 0.0252(14) Uani 0.0739(9) 1 d D U P A 2
C82A C 0.7932(13) 0.2520(7) 0.6634(7) 0.030(2) Uani 0.0739(9) 1 d D U P A 2
H82A H 0.771931 0.255862 0.622746 0.036 Uiso 0.0739(9) 1 calc R U P A 2
C83A C 0.8694(15) 0.2114(8) 0.6840(8) 0.034(2) Uani 0.0739(9) 1 d D U P A 2
H83A H 0.900065 0.187464 0.657568 0.041 Uiso 0.0739(9) 1 calc R U P A 2
C84A C 0.9003(15) 0.2063(8) 0.7434(8) 0.036(2) Uani 0.0739(9) 1 d D U P A 2
H84A H 0.951421 0.178291 0.757787 0.043 Uiso 0.0739(9) 1 calc R U P A 2
C85A C 0.8571(15) 0.2418(8) 0.7820(7) 0.0326(17) Uani 0.0739(9) 1 d D U P A 2
H85A H 0.879573 0.238022 0.822547 0.039 Uiso 0.0739(9) 1 calc R U P A 2
C86A C 0.7819(13) 0.2827(7) 0.7625(6) 0.0276(16) Uani 0.0739(9) 1 d D U P A 2
H86A H 0.753902 0.307498 0.789164 0.033 Uiso 0.0739(9) 1 calc R U P A 2
N4A N 0.2358(10) 0.3622(8) 0.7159(8) 0.0168(13) Uani 0.0739(9) 1 d D U P A 2
C91A C 0.1466(11) 0.3527(10) 0.7156(10) 0.020(2) Uani 0.0739(9) 1 d D U P A 2
C92A C 0.0329(12) 0.3417(12) 0.7196(14) 0.029(4) Uani 0.0739(9) 1 d D U P A 2
H92D H -0.010147 0.374785 0.705607 0.044 Uiso 0.0739(9) 1 calc R U P A 2
H92E H 0.023345 0.334121 0.760208 0.044 Uiso 0.0739(9) 1 calc R U P A 2
H92F H 0.009008 0.308741 0.695612 0.044 Uiso 0.0739(9) 1 calc R U P A 2
P4 P -0.02895(4) 0.49400(2) 0.77324(2) 0.03028(10) Uani 1 1 d D U . . .
F1 F -0.10808(11) 0.44112(6) 0.76108(8) 0.0484(3) Uani 1 1 d D U . . .
F2 F 0.04850(12) 0.54719(6) 0.78731(8) 0.0524(3) Uani 1 1 d D U . . .
F3 F -0.13260(11) 0.53400(6) 0.77175(7) 0.0450(3) Uani 1 1 d D U . . .
F4 F -0.02836(12) 0.50444(8) 0.70564(7) 0.0552(4) Uani 1 1 d D U . . .
F5 F 0.07354(10) 0.45352(6) 0.77341(8) 0.0485(3) Uani 1 1 d D U . . .
F6 F -0.02904(14) 0.48381(8) 0.84129(7) 0.0585(4) Uani 1 1 d D U . . .
P5 P 0.0244(3) 0.29140(14) 0.52704(15) 0.0268(3) Uani 0.614(4) 1 d D U P B 1
F7 F -0.0153(6) 0.35126(19) 0.49919(18) 0.0361(6) Uani 0.614(4) 1 d D U P B 1
F8 F 0.0674(2) 0.23206(12) 0.55437(16) 0.0491(7) Uani 0.614(4) 1 d D U P B 1
F9 F 0.1220(3) 0.32246(13) 0.56521(16) 0.0573(8) Uani 0.614(4) 1 d D U P B 1
F10 F 0.0972(3) 0.28348(12) 0.47606(13) 0.0563(7) Uani 0.614(4) 1 d D U P B 1
F11 F -0.0720(2) 0.25992(11) 0.48828(13) 0.0547(8) Uani 0.614(4) 1 d D U P B 1
F12 F -0.0495(3) 0.29842(16) 0.57703(13) 0.0674(9) Uani 0.614(4) 1 d D U P B 1
P5A P 0.0168(5) 0.2978(2) 0.5291(2) 0.0376(7) Uani 0.386(4) 1 d D U P B 2
F7A F -0.0122(10) 0.3493(4) 0.4863(3) 0.0451(12) Uani 0.386(4) 1 d D U P B 2
F8A F 0.0388(6) 0.2454(3) 0.5728(3) 0.0813(16) Uani 0.386(4) 1 d D U P B 2
F9A F 0.1420(4) 0.3140(3) 0.5364(3) 0.0746(14) Uani 0.386(4) 1 d D U P B 2
F10A F 0.0321(5) 0.2581(2) 0.4765(2) 0.0715(14) Uani 0.386(4) 1 d D U P B 2
F11A F -0.1084(3) 0.2812(2) 0.5224(2) 0.0596(12) Uani 0.386(4) 1 d D U P B 2
F12A F -0.0013(5) 0.3364(3) 0.58277(19) 0.0800(15) Uani 0.386(4) 1 d D U P B 2
C1S C 0.81137(16) 0.65980(8) 0.75103(9) 0.0321(3) Uani 1 1 d D U . . .
H1S H 0.854043 0.629480 0.734325 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78663(5) 0.71487(2) 0.69999(2) 0.04130(11) Uani 1 1 d D U . . .
Cl2 Cl 0.68615(4) 0.63147(2) 0.76484(3) 0.04334(12) Uani 1 1 d D U . . .
Cl3 Cl 0.88425(5) 0.68432(3) 0.81616(3) 0.04632(13) Uani 1 1 d D U . . .
C2S C 0.89804(16) 0.13557(10) 0.52075(10) 0.0374(3) Uani 1 1 d D U . . .
H2S H 0.947165 0.169024 0.527270 0.045 Uiso 1 1 calc R U . . .
Cl4 Cl 0.76631(4) 0.15681(3) 0.53118(3) 0.04684(13) Uani 1 1 d D U . . .
Cl5 Cl 0.89960(6) 0.11132(3) 0.44888(3) 0.05381(15) Uani 1 1 d D U . . .
Cl6 Cl 0.94439(5) 0.08277(3) 0.57132(3) 0.05261(15) Uani 1 1 d D 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 N4 2.0257(15) . ?
Cu1 P2 2.3366(9) . ?
Cu1 P3 2.3391(6) . ?
Cu1 P1 2.3464(9) . ?
Cu1 Cu2 2.7125(4) . ?
Cu2 N2 1.9614(17) . ?
Cu2 N3 1.9870(16) . ?
Cu2 N1 2.0143(17) . ?
N1 C1 1.323(2) . ?
N1 C9 1.377(2) . ?
C1 C2 1.410(2) . ?
C1 H1 0.9500 . ?
C2 C7 1.417(3) . ?
C2 C3 1.418(2) . ?
C3 C4 1.371(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(2) . ?
C8 C9 1.373(2) . ?
C8 H8 0.9500 . ?
C9 P1 1.8361(16) . ?
P1 C11 1.8286(16) . ?
P1 C21 1.8312(16) . ?
C11 C16 1.396(2) . ?
C11 C12 1.398(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(2) . ?
C21 C22 1.393(2) . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N2 C31 1.322(2) . ?
N2 C39 1.383(2) . ?
C31 C32 1.413(3) . ?
C31 H31 0.9500 . ?
C32 C37 1.409(3) . ?
C32 C33 1.419(3) . ?
C33 C34 1.370(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.412(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.419(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.422(2) . ?
C38 C39 1.369(2) . ?
C38 H38 0.9500 . ?
C39 P2 1.8356(16) . ?
P2 C51 1.8281(17) . ?
P2 C41 1.8329(17) . ?
C41 C42 1.391(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.396(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.398(2) . ?
C51 C52 1.400(2) . ?
C52 C53 1.391(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N3 C61 1.322(2) . ?
N3 C69 1.381(2) . ?
C61 C62 1.413(3) . ?
C61 H61 0.9500 . ?
C62 C67 1.415(3) . ?
C62 C63 1.415(3) . ?
C63 C64 1.373(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.407(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.411(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.422(2) . ?
C68 C69 1.366(2) . ?
C68 H68 0.9500 . ?
C69 P3 1.8301(17) . ?
P3 C81 1.8235(17) . ?
P3 C71 1.8274(18) . ?
C71 C72 1.391(3) . ?
C71 C76 1.395(3) . ?
C72 C73 1.390(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.397(3) . ?
C81 C86 1.401(2) . ?
C82 C83 1.390(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.385(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N4 C91 1.142(3) . ?
C91 C92 1.458(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Cu1A N4A 2.059(11) . ?
Cu1A N3A 2.113(10) . ?
Cu1A P2A 2.306(11) . ?
Cu1A P1A 2.318(11) . ?
Cu1A Cu2A 2.654(5) . ?
Cu2A N1A 2.023(13) . ?
Cu2A N2A 2.104(12) . ?
Cu2A P3A 2.223(7) . ?
N1A C1A 1.316(9) . ?
N1A C9A 1.377(9) . ?
C1A C2A 1.410(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.417(9) . ?
C2A C7A 1.417(9) . ?
C3A C4A 1.368(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.407(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.419(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.421(9) . ?
C8A C9A 1.371(9) . ?
C8A H8A 0.9500 . ?
C9A P1A 1.830(8) . ?
P1A C11A 1.828(8) . ?
P1A C21A 1.830(8) . ?
C11A C16A 1.394(9) . ?
C11A C12A 1.396(9) . ?
C12A C13A 1.396(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.391(9) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.399(9) . ?
C21A C22A 1.399(9) . ?
C22A C23A 1.388(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.381(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.392(9) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
N2A C31A 1.349(9) . ?
N2A C39A 1.390(9) . ?
C31A C32A 1.415(9) . ?
C31A H31A 0.9500 . ?
C32A C37A 1.405(9) . ?
C32A C33A 1.425(9) . ?
C33A C34A 1.372(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.410(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.373(10) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.419(9) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.419(9) . ?
C38A C39A 1.370(9) . ?
C38A H38A 0.9500 . ?
C39A P2A 1.826(8) . ?
P2A C51A 1.828(8) . ?
P2A C41A 1.832(8) . ?
C41A C42A 1.387(9) . ?
C41A C46A 1.398(9) . ?
C42A C43A 1.400(9) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.376(10) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.379(10) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.393(9) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.400(9) . ?
C51A C52A 1.403(9) . ?
C52A C53A 1.388(9) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.381(9) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.388(9) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.392(9) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
N3A C61A 1.332(9) . ?
N3A C69A 1.383(9) . ?
C61A C62A 1.418(9) . ?
C61A H61A 0.9500 . ?
C62A C67A 1.410(9) . ?
C62A C63A 1.413(9) . ?
C63A C64A 1.372(9) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.407(10) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.376(10) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.405(9) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.410(9) . ?
C68A C69A 1.365(9) . ?
C68A H68A 0.9500 . ?
C69A P3A 1.842(8) . ?
P3A C81A 1.808(8) . ?
P3A C71A 1.816(8) . ?
C71A C72A 1.392(9) . ?
C71A C76A 1.400(9) . ?
C72A C73A 1.393(10) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.377(10) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.385(10) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.397(10) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C81A C82A 1.395(9) . ?
C81A C86A 1.410(9) . ?
C82A C83A 1.391(9) . ?
C82A H82A 0.9500 . ?
C83A C84A 1.385(10) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.384(10) . ?
C84A H84A 0.9500 . ?
C85A C86A 1.382(9) . ?
C85A H85A 0.9500 . ?
C86A H86A 0.9500 . ?
N4A C91A 1.136(12) . ?
C91A C92A 1.457(14) . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
P4 F4 1.5861(16) . ?
P4 F2 1.5936(15) . ?
P4 F6 1.5946(16) . ?
P4 F1 1.5953(14) . ?
P4 F5 1.5969(14) . ?
P4 F3 1.5990(14) . ?
P5 F12 1.579(4) . ?
P5 F11 1.590(4) . ?
P5 F9 1.590(4) . ?
P5 F10 1.591(4) . ?
P5 F8 1.602(4) . ?
P5 F7 1.606(4) . ?
P5A F10A 1.569(7) . ?
P5A F12A 1.582(7) . ?
P5A F7A 1.583(7) . ?
P5A F9A 1.596(7) . ?
P5A F11A 1.600(7) . ?
P5A F8A 1.600(7) . ?
C1S Cl3 1.756(2) . ?
C1S Cl1 1.758(2) . ?
C1S Cl2 1.767(2) . ?
C1S H1S 1.0000 . ?
C2S Cl6 1.757(2) . ?
C2S Cl5 1.763(2) . ?
C2S Cl4 1.765(2) . ?
C2S H2S 1.0000 . ?

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
N4 Cu1 P2 101.04(5) . . ?
N4 Cu1 P3 113.60(5) . . ?
P2 Cu1 P3 115.18(3) . . ?
N4 Cu1 P1 99.37(5) . . ?
P2 Cu1 P1 111.77(5) . . ?
P3 Cu1 P1 114.06(3) . . ?
N4 Cu1 Cu2 174.09(5) . . ?
P2 Cu1 Cu2 76.83(2) . . ?
P3 Cu1 Cu2 72.185(18) . . ?
P1 Cu1 Cu2 76.57(2) . . ?
N2 Cu2 N3 132.99(11) . . ?
N2 Cu2 N1 116.43(14) . . ?
N3 Cu2 N1 106.41(9) . . ?
N2 Cu2 Cu1 97.69(7) . . ?
N3 Cu2 Cu1 94.48(4) . . ?
N1 Cu2 Cu1 98.04(5) . . ?
C1 N1 C9 118.85(16) . . ?
C1 N1 Cu2 119.58(13) . . ?
C9 N1 Cu2 121.55(12) . . ?
N1 C1 C2 123.44(17) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C7 118.06(16) . . ?
C1 C2 C3 121.16(19) . . ?
C7 C2 C3 120.74(18) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.57(19) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 118.57(17) . . ?
C2 C7 C8 117.79(16) . . ?
C6 C7 C8 123.60(18) . . ?
C9 C8 C7 119.78(17) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 N1 122.02(16) . . ?
C8 C9 P1 125.06(14) . . ?
N1 C9 P1 112.77(13) . . ?
C11 P1 C21 101.49(8) . . ?
C11 P1 C9 102.02(9) . . ?
C21 P1 C9 104.22(9) . . ?
C11 P1 Cu1 118.26(7) . . ?
C21 P1 Cu1 114.92(7) . . ?
C9 P1 Cu1 113.97(7) . . ?
C16 C11 C12 119.23(16) . . ?
C16 C11 P1 117.55(14) . . ?
C12 C11 P1 122.97(14) . . ?
C13 C12 C11 120.50(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.80(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.02(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.16(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.28(17) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C26 C21 C22 118.82(16) . . ?
C26 C21 P1 122.70(14) . . ?
C22 C21 P1 118.42(13) . . ?
C23 C22 C21 120.83(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.93(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.67(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.48(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.26(17) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C31 N2 C39 118.89(16) . . ?
C31 N2 Cu2 119.26(14) . . ?
C39 N2 Cu2 121.79(12) . . ?
N2 C31 C32 123.13(18) . . ?
N2 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C37 C32 C31 118.34(16) . . ?
C37 C32 C33 120.62(19) . . ?
C31 C32 C33 121.0(2) . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 119.2(2) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C32 C37 C36 119.15(18) . . ?
C32 C37 C38 117.84(16) . . ?
C36 C37 C38 123.0(2) . . ?
C39 C38 C37 119.90(18) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 N2 121.85(16) . . ?
C38 C39 P2 124.57(14) . . ?
N2 C39 P2 113.55(12) . . ?
C51 P2 C41 102.97(9) . . ?
C51 P2 C39 104.66(8) . . ?
C41 P2 C39 100.68(8) . . ?
C51 P2 Cu1 115.96(8) . . ?
C41 P2 Cu1 116.55(7) . . ?
C39 P2 Cu1 114.10(6) . . ?
C42 C41 C46 119.30(16) . . ?
C42 C41 P2 120.99(13) . . ?
C46 C41 P2 119.65(13) . . ?
C41 C42 C43 120.30(17) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.10(18) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.11(17) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.07(17) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.11(17) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C56 C51 C52 118.94(16) . . ?
C56 C51 P2 118.82(14) . . ?
C52 C51 P2 122.24(14) . . ?
C53 C52 C51 120.52(17) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.90(18) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.43(18) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.86(18) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.32(18) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C61 N3 C69 118.61(15) . . ?
C61 N3 Cu2 122.12(12) . . ?
C69 N3 Cu2 118.95(11) . . ?
N3 C61 C62 123.51(16) . . ?
N3 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
C61 C62 C67 117.89(16) . . ?
C61 C62 C63 121.71(17) . . ?
C67 C62 C63 120.37(17) . . ?
C64 C63 C62 119.39(19) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.52(18) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 120.92(19) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 119.79(19) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C62 118.95(17) . . ?
C66 C67 C68 123.09(17) . . ?
C62 C67 C68 117.93(16) . . ?
C69 C68 C67 119.78(16) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 N3 122.20(15) . . ?
C68 C69 P3 127.01(13) . . ?
N3 C69 P3 110.73(12) . . ?
C81 P3 C71 101.95(8) . . ?
C81 P3 C69 104.43(8) . . ?
C71 P3 C69 101.44(8) . . ?
C81 P3 Cu1 120.21(6) . . ?
C71 P3 Cu1 117.61(6) . . ?
C69 P3 Cu1 108.95(6) . . ?
C72 C71 C76 119.20(18) . . ?
C72 C71 P3 117.38(14) . . ?
C76 C71 P3 123.40(15) . . ?
C73 C72 C71 120.0(2) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.6(2) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 120.1(2) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 119.6(2) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 120.4(2) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C82 C81 C86 119.32(16) . . ?
C82 C81 P3 119.64(13) . . ?
C86 C81 P3 121.03(14) . . ?
C83 C82 C81 120.23(17) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C84 C83 C82 120.06(19) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C85 C84 C83 119.97(18) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.52(18) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 119.88(18) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C91 N4 Cu1 165.87(16) . . ?
N4 C91 C92 178.5(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N4A Cu1A N3A 95.9(6) . . ?
N4A Cu1A P2A 98.2(6) . . ?
N3A Cu1A P2A 122.7(5) . . ?
N4A Cu1A P1A 102.5(6) . . ?
N3A Cu1A P1A 112.1(5) . . ?
P2A Cu1A P1A 118.3(6) . . ?
N4A Cu1A Cu2A 172.2(6) . . ?
N3A Cu1A Cu2A 91.7(3) . . ?
P2A Cu1A Cu2A 76.2(3) . . ?
P1A Cu1A Cu2A 76.0(3) . . ?
N1A Cu2A N2A 112.0(18) . . ?
N1A Cu2A P3A 143.2(9) . . ?
N2A Cu2A P3A 101.4(15) . . ?
N1A Cu2A Cu1A 97.3(5) . . ?
N2A Cu2A Cu1A 101.9(6) . . ?
P3A Cu2A Cu1A 90.4(2) . . ?
C1A N1A C9A 119.6(10) . . ?
C1A N1A Cu2A 119.5(11) . . ?
C9A N1A Cu2A 121.0(9) . . ?
N1A C1A C2A 122.9(11) . . ?
N1A C1A H1A 118.6 . . ?
C2A C1A H1A 118.6 . . ?
C1A C2A C3A 120.7(11) . . ?
C1A C2A C7A 118.3(10) . . ?
C3A C2A C7A 121.0(10) . . ?
C4A C3A C2A 118.8(11) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C3A C4A C5A 120.8(12) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 121.6(12) . . ?
C6A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C5A C6A C7A 119.2(11) . . ?
C5A C6A H6A 120.4 . . ?
C7A C6A H6A 120.4 . . ?
C2A C7A C6A 118.6(10) . . ?
C2A C7A C8A 117.8(10) . . ?
C6A C7A C8A 123.5(11) . . ?
C9A C8A C7A 119.6(11) . . ?
C9A C8A H8A 120.2 . . ?
C7A C8A H8A 120.2 . . ?
C8A C9A N1A 121.6(10) . . ?
C8A C9A P1A 127.0(10) . . ?
N1A C9A P1A 110.9(9) . . ?
C11A P1A C9A 101.6(8) . . ?
C11A P1A C21A 102.0(7) . . ?
C9A P1A C21A 106.4(7) . . ?
C11A P1A Cu1A 120.1(8) . . ?
C9A P1A Cu1A 114.1(8) . . ?
C21A P1A Cu1A 111.0(7) . . ?
C16A C11A C12A 120.2(10) . . ?
C16A C11A P1A 117.4(11) . . ?
C12A C11A P1A 122.4(11) . . ?
C11A C12A C13A 120.0(11) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 119.4(12) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C15A C14A C13A 120.9(11) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 119.8(12) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A C11A 119.8(11) . . ?
C15A C16A H16A 120.1 . . ?
C11A C16A H16A 120.1 . . ?
C26A C21A C22A 117.0(10) . . ?
C26A C21A P1A 123.3(10) . . ?
C22A C21A P1A 119.7(10) . . ?
C23A C22A C21A 121.6(11) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C24A C23A C22A 120.2(12) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C25A C24A C23A 119.4(12) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.2(12) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A C21A 121.6(11) . . ?
C25A C26A H26A 119.2 . . ?
C21A C26A H26A 119.2 . . ?
C31A N2A C39A 113.6(10) . . ?
C31A N2A Cu2A 128.4(10) . . ?
C39A N2A Cu2A 117.8(8) . . ?
N2A C31A C32A 126.5(11) . . ?
N2A C31A H31A 116.8 . . ?
C32A C31A H31A 116.8 . . ?
C37A C32A C31A 117.9(9) . . ?
C37A C32A C33A 119.5(9) . . ?
C31A C32A C33A 122.6(11) . . ?
C34A C33A C32A 119.5(11) . . ?
C34A C33A H33A 120.3 . . ?
C32A C33A H33A 120.3 . . ?
C33A C34A C35A 120.7(11) . . ?
C33A C34A H34A 119.7 . . ?
C35A C34A H34A 119.7 . . ?
C36A C35A C34A 121.1(12) . . ?
C36A C35A H35A 119.4 . . ?
C34A C35A H35A 119.4 . . ?
C35A C36A C37A 119.1(11) . . ?
C35A C36A H36A 120.5 . . ?
C37A C36A H36A 120.5 . . ?
C32A C37A C36A 120.1(9) . . ?
C32A C37A C38A 116.8(9) . . ?
C36A C37A C38A 123.1(11) . . ?
C39A C38A C37A 120.8(11) . . ?
C39A C38A H38A 119.6 . . ?
C37A C38A H38A 119.6 . . ?
C38A C39A N2A 124.1(9) . . ?
C38A C39A P2A 123.4(9) . . ?
N2A C39A P2A 112.4(9) . . ?
C39A P2A C51A 105.7(6) . . ?
C39A P2A C41A 102.4(6) . . ?
C51A P2A C41A 102.1(7) . . ?
C39A P2A Cu1A 122.1(6) . . ?
C51A P2A Cu1A 113.1(8) . . ?
C41A P2A Cu1A 109.1(7) . . ?
C42A C41A C46A 119.9(10) . . ?
C42A C41A P2A 121.9(10) . . ?
C46A C41A P2A 118.2(10) . . ?
C41A C42A C43A 119.5(11) . . ?
C41A C42A H42A 120.2 . . ?
C43A C42A H42A 120.2 . . ?
C44A C43A C42A 120.1(12) . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C45A 120.9(11) . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A H44A 119.6 . . ?
C44A C45A C46A 119.6(12) . . ?
C44A C45A H45A 120.2 . . ?
C46A C45A H45A 120.2 . . ?
C45A C46A C41A 119.9(11) . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C56A C51A C52A 118.7(10) . . ?
C56A C51A P2A 118.9(10) . . ?
C52A C51A P2A 122.4(10) . . ?
C53A C52A C51A 120.4(11) . . ?
C53A C52A H52A 119.8 . . ?
C51A C52A H52A 119.8 . . ?
C54A C53A C52A 120.2(12) . . ?
C54A C53A H53A 119.9 . . ?
C52A C53A H53A 119.9 . . ?
C53A C54A C55A 120.2(12) . . ?
C53A C54A H54A 119.9 . . ?
C55A C54A H54A 119.9 . . ?
C54A C55A C56A 120.0(12) . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C51A 120.4(11) . . ?
C55A C56A H56A 119.8 . . ?
C51A C56A H56A 119.8 . . ?
C61A N3A C69A 116.0(8) . . ?
C61A N3A Cu1A 116.0(7) . . ?
C69A N3A Cu1A 128.0(7) . . ?
N3A C61A C62A 124.8(10) . . ?
N3A C61A H61A 117.6 . . ?
C62A C61A H61A 117.6 . . ?
C67A C62A C63A 120.1(9) . . ?
C67A C62A C61A 118.0(9) . . ?
C63A C62A C61A 121.9(9) . . ?
C64A C63A C62A 119.3(10) . . ?
C64A C63A H63A 120.4 . . ?
C62A C63A H63A 120.4 . . ?
C63A C64A C65A 120.9(11) . . ?
C63A C64A H64A 119.5 . . ?
C65A C64A H64A 119.5 . . ?
C66A C65A C64A 120.2(11) . . ?
C66A C65A H65A 119.9 . . ?
C64A C65A H65A 119.9 . . ?
C65A C66A C67A 120.2(11) . . ?
C65A C66A H66A 119.9 . . ?
C67A C66A H66A 119.9 . . ?
C66A C67A C68A 123.5(10) . . ?
C66A C67A C62A 119.3(9) . . ?
C68A C67A C62A 117.2(8) . . ?
C69A C68A C67A 120.5(9) . . ?
C69A C68A H68A 119.8 . . ?
C67A C68A H68A 119.8 . . ?
C68A C69A N3A 123.5(8) . . ?
C68A C69A P3A 121.2(7) . . ?
N3A C69A P3A 115.3(7) . . ?
C81A P3A C71A 108.9(5) . . ?
C81A P3A C69A 104.0(5) . . ?
C71A P3A C69A 102.1(6) . . ?
C81A P3A Cu2A 122.4(5) . . ?
C71A P3A Cu2A 103.2(3) . . ?
C69A P3A Cu2A 114.4(4) . . ?
C72A C71A C76A 118.0(9) . . ?
C72A C71A P3A 121.9(9) . . ?
C76A C71A P3A 120.1(9) . . ?
C71A C72A C73A 120.6(11) . . ?
C71A C72A H72A 119.7 . . ?
C73A C72A H72A 119.7 . . ?
C74A C73A C72A 120.7(12) . . ?
C74A C73A H73A 119.6 . . ?
C72A C73A H73A 119.6 . . ?
C73A C74A C75A 120.0(12) . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C76A 119.3(12) . . ?
C74A C75A H75A 120.4 . . ?
C76A C75A H75A 120.4 . . ?
C75A C76A C71A 121.4(11) . . ?
C75A C76A H76A 119.3 . . ?
C71A C76A H76A 119.3 . . ?
C82A C81A C86A 119.9(9) . . ?
C82A C81A P3A 123.0(9) . . ?
C86A C81A P3A 117.1(9) . . ?
C83A C82A C81A 120.4(11) . . ?
C83A C82A H82A 119.8 . . ?
C81A C82A H82A 119.8 . . ?
C84A C83A C82A 119.4(11) . . ?
C84A C83A H83A 120.3 . . ?
C82A C83A H83A 120.3 . . ?
C85A C84A C83A 120.4(11) . . ?
C85A C84A H84A 119.8 . . ?
C83A C84A H84A 119.8 . . ?
C86A C85A C84A 121.2(11) . . ?
C86A C85A H85A 119.4 . . ?
C84A C85A H85A 119.4 . . ?
C85A C86A C81A 118.7(10) . . ?
C85A C86A H86A 120.7 . . ?
C81A C86A H86A 120.7 . . ?
C91A N4A Cu1A 176.0(19) . . ?
N4A C91A C92A 176(3) . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
F4 P4 F2 89.96(10) . . ?
F4 P4 F6 179.66(11) . . ?
F2 P4 F6 89.70(10) . . ?
F4 P4 F1 91.67(10) . . ?
F2 P4 F1 178.13(10) . . ?
F6 P4 F1 88.67(10) . . ?
F4 P4 F5 89.42(9) . . ?
F2 P4 F5 90.43(8) . . ?
F6 P4 F5 90.57(9) . . ?
F1 P4 F5 90.49(8) . . ?
F4 P4 F3 89.63(9) . . ?
F2 P4 F3 90.33(8) . . ?
F6 P4 F3 90.38(9) . . ?
F1 P4 F3 88.77(8) . . ?
F5 P4 F3 178.78(10) . . ?
F12 P5 F11 89.6(2) . . ?
F12 P5 F9 91.3(3) . . ?
F11 P5 F9 179.1(3) . . ?
F12 P5 F10 178.9(3) . . ?
F11 P5 F10 89.4(2) . . ?
F9 P5 F10 89.8(3) . . ?
F12 P5 F8 90.0(2) . . ?
F11 P5 F8 90.2(2) . . ?
F9 P5 F8 89.5(2) . . ?
F10 P5 F8 89.8(2) . . ?
F12 P5 F7 91.3(2) . . ?
F11 P5 F7 90.8(3) . . ?
F9 P5 F7 89.5(3) . . ?
F10 P5 F7 89.0(3) . . ?
F8 P5 F7 178.3(3) . . ?
F10A P5A F12A 178.2(6) . . ?
F10A P5A F7A 90.8(5) . . ?
F12A P5A F7A 90.2(5) . . ?
F10A P5A F9A 90.6(5) . . ?
F12A P5A F9A 90.9(5) . . ?
F7A P5A F9A 91.4(6) . . ?
F10A P5A F11A 89.6(4) . . ?
F12A P5A F11A 88.9(4) . . ?
F7A P5A F11A 89.1(6) . . ?
F9A P5A F11A 179.5(6) . . ?
F10A P5A F8A 90.0(4) . . ?
F12A P5A F8A 88.9(5) . . ?
F7A P5A F8A 176.6(7) . . ?
F9A P5A F8A 91.9(4) . . ?
F11A P5A F8A 87.6(4) . . ?
Cl3 C1S Cl1 111.09(11) . . ?
Cl3 C1S Cl2 109.98(11) . . ?
Cl1 C1S Cl2 108.62(11) . . ?
Cl3 C1S H1S 109.0 . . ?
Cl1 C1S H1S 109.0 . . ?
Cl2 C1S H1S 109.0 . . ?
Cl6 C2S Cl5 110.84(13) . . ?
Cl6 C2S Cl4 110.06(12) . . ?
Cl5 C2S Cl4 110.22(11) . . ?
Cl6 C2S H2S 108.6 . . ?
Cl5 C2S H2S 108.6 . . ?
Cl4 C2S H2S 108.6 . . ?

_refine_diff_density_max         1.002
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Diethyl Ether'
