# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_5403
_database_code_depnum_ccdc_archive 'CCDC 1969925'
loop_
_audit_author_name
_audit_author_address
'Xun Pan'
;Capital normal university
China
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C41 H38 Cu N3 P2), 2(Cl O4), 1.302(C H2 Cl2), 1.698(C4 H10 O)'
_chemical_formula_sum            'C90.10 H95.59 Cl4.61 Cu2 N6 O9.70 P4'
_chemical_formula_weight         1831.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5137(4)
_cell_length_b                   14.6165(3)
_cell_length_c                   22.3671(6)
_cell_angle_alpha                98.591(2)
_cell_angle_beta                 97.338(2)
_cell_angle_gamma                90.613(2)
_cell_volume                     4330.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    108.30(10)
_cell_measurement_theta_max      27.5620
_cell_measurement_theta_min      3.3620
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.995
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   19.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -57.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
  6 omega  -35.00   28.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -39.0000  -94.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00   54.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   52.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  150.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0430376000
_diffrn_orient_matrix_UB_12      -0.0016165000
_diffrn_orient_matrix_UB_13      -0.0152165000
_diffrn_orient_matrix_UB_21      0.0034026000
_diffrn_orient_matrix_UB_22      0.0490703000
_diffrn_orient_matrix_UB_23      0.0047640000
_diffrn_orient_matrix_UB_31      0.0306496000
_diffrn_orient_matrix_UB_32      -0.0006017000
_diffrn_orient_matrix_UB_33      0.0281470000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12502
_reflns_number_total             16996
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16996
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+10.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl5-C92 = Cl6-C92
 1.754 with sigma of 0.001
 C89-C88 = C90-C91
 1.49 with sigma of 0.001
 O10-C88 = O10-C90
 1.42 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6) = Uanis(C92) = Uanis(Cl5)
Uanis(C89) = Uanis(C88) = Uanis(O10) = Uanis(C90) = Uanis(C91)
4. Others
 Sof(Cl6)=Sof(Cl5)=Sof(C92)=Sof(H92A)=Sof(H92B)=1-FVAR(1)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(O10)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C28(H28A,H28B), C69(H69A,H69B), C70(H70A,
 H70B), C68(H68A,H68B), C87(H87A,H87B), C85(H85A,H85B), C83(H83A,H83B),
 C90(H90A,H90B), C88(H88A,H88B), C92(H92A,H92B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C37(H37), C26(H26), C11(H11), C22(H22), C18(H18), C19(H19),
 C35(H35), C40(H40), C24(H24), C34(H34), C23(H23), C31(H31), C25(H25), C20(H20),
  C33(H33), C16(H16), C38(H38), C41(H41), C12(H12), C8(H8), C17(H17), C9(H9),
 C39(H39), C32(H32), C43(H43), C63(H63), C52(H52), C64(H64), C44(H44), C67(H67),
  C73(H73), C75(H75), C50(H50), C76(H76), C49(H49), C57(H57), C74(H74),
 C82(H82), C53(H53), C60(H60), C61(H61), C59(H59), C58(H58), C65(H65), C66(H66),
  C78(H78), C81(H81), C79(H79), C80(H80), C72(H72)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C86(H86A,H86B,H86C), C84(H84A,H84B,H84C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23611(4) 0.74222(4) 0.04329(2) 0.01995(13) Uani 1 1 d . . . . .
P1 P 0.35379(8) 0.82546(8) 0.10923(5) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.26951(9) 0.77740(8) -0.04594(5) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.4251(2) 0.8946(2) 0.01366(15) 0.0167(7) Uani 1 1 d . . . . .
C27 C 0.3997(3) 0.9241(3) 0.07511(19) 0.0207(9) Uani 1 1 d . . . . .
H27A H 0.347498 0.971023 0.073445 0.025 Uiso 1 1 calc R U . . .
H27B H 0.459434 0.953455 0.101525 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0663(3) 0.5120(3) 0.0736(2) 0.0247(10) Uani 1 1 d . . . . .
N1 N 0.2014(3) 0.6070(3) 0.05011(15) 0.0211(8) Uani 1 1 d . . . . .
N2 N 0.0937(3) 0.7612(3) 0.06631(16) 0.0231(8) Uani 1 1 d . . . . .
C30 C 0.1670(3) 0.7979(3) -0.10345(19) 0.0234(10) Uani 1 1 d . . . . .
C2 C 0.2183(4) 0.4434(3) 0.0483(2) 0.0285(11) Uani 1 1 d . . . . .
H2 H 0.258294 0.390703 0.041764 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3175(3) 0.8838(3) 0.18119(19) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.3474(4) 0.6974(3) -0.08910(19) 0.0261(10) Uani 1 1 d . . . . .
C29 C 0.3404(3) 0.8887(3) -0.03476(19) 0.0201(9) Uani 1 1 d . . . . .
H29A H 0.365327 0.896981 -0.073426 0.024 Uiso 1 1 calc R U . . .
H29B H 0.295052 0.939828 -0.024617 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0503(3) 0.6797(3) 0.07508(19) 0.0214(9) Uani 1 1 d . . . . .
C21 C 0.4693(3) 0.7698(3) 0.1346(2) 0.0220(10) Uani 1 1 d . . . . .
C3 C 0.1254(4) 0.4341(3) 0.0639(2) 0.0289(11) Uani 1 1 d . . . . .
H3 H 0.100277 0.374882 0.068377 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1079(3) 0.5979(3) 0.06550(18) 0.0208(9) Uani 1 1 d . . . . .
C7 C -0.0452(3) 0.6735(4) 0.0915(2) 0.0301(11) Uani 1 1 d . . . . .
C37 C 0.4505(4) 0.7071(3) -0.0813(2) 0.0281(11) Uani 1 1 d . . . . .
H37 H 0.482333 0.758896 -0.054779 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5355(3) 0.7434(3) 0.0932(2) 0.0280(11) Uani 1 1 d . . . . .
H26 H 0.521099 0.755726 0.052492 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2556(3) 0.5317(3) 0.04170(19) 0.0218(9) Uani 1 1 d . . . . .
C10 C 0.0431(3) 0.8386(3) 0.0753(2) 0.0301(11) Uani 1 1 d . . . . .
C11 C -0.0325(4) 0.5084(4) 0.0896(2) 0.0312(11) Uani 1 1 d . . . . .
H11 H -0.060935 0.450564 0.094204 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5095(3) 0.9489(3) 0.00067(19) 0.0190(9) Uani 1 1 d . . . . .
H28A H 0.528268 0.921205 -0.039321 0.023 Uiso 1 1 calc R U . . .
H28B H 0.567132 0.943622 0.031933 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4910(4) 0.7495(3) 0.1938(2) 0.0325(11) Uani 1 1 d . . . . .
H22 H 0.446204 0.766201 0.222814 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3591(3) 0.5434(3) 0.0262(2) 0.0303(11) Uani 1 1 d . . . . .
H13A H 0.356340 0.572247 -0.010816 0.045 Uiso 1 1 calc R U . . .
H13B H 0.389265 0.482674 0.019185 0.045 Uiso 1 1 calc R U . . .
H13C H 0.399518 0.582874 0.059986 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2645(4) 0.9651(4) 0.2929(2) 0.0396(13) Uani 1 1 d . . . . .
H18 H 0.245511 0.993178 0.330666 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3463(4) 1.0004(4) 0.2710(2) 0.0404(13) Uani 1 1 d . . . . .
H19 H 0.384005 1.051857 0.294191 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1848(3) 0.8266(3) -0.1580(2) 0.0281(11) Uani 1 1 d . . . . .
H35 H 0.251405 0.832524 -0.166648 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0917(4) 0.9270(3) 0.0651(3) 0.0381(13) Uani 1 1 d . . . . .
H14A H 0.149757 0.943262 0.096043 0.057 Uiso 1 1 calc R U . . .
H14B H 0.043738 0.976757 0.068082 0.057 Uiso 1 1 calc R U . . .
H14C H 0.113174 0.918502 0.024441 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3605(5) 0.5570(4) -0.1586(3) 0.0558(18) Uani 1 1 d . . . . .
H40 H 0.328922 0.505577 -0.185531 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6436(4) 0.6819(4) 0.1702(3) 0.0414(14) Uani 1 1 d . . . . .
H24 H 0.704330 0.653965 0.182892 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1068(4) 0.8464(4) -0.1990(2) 0.0370(13) Uani 1 1 d . . . . .
H34 H 0.119777 0.865706 -0.236046 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5773(4) 0.7052(4) 0.2102(2) 0.0411(14) Uani 1 1 d . . . . .
H23 H 0.590800 0.690595 0.250362 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0686(4) 0.7900(4) -0.0920(2) 0.0396(13) Uani 1 1 d . . . . .
H31 H 0.055018 0.770523 -0.055111 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6224(4) 0.6991(4) 0.1104(3) 0.0363(12) Uani 1 1 d . . . . .
H25 H 0.667027 0.680639 0.081572 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3732(4) 0.9605(3) 0.2151(2) 0.0342(12) Uani 1 1 d . . . . .
H20 H 0.428859 0.984901 0.199938 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0096(4) 0.8384(4) -0.1871(2) 0.0442(15) Uani 1 1 d . . . . .
H33 H -0.043941 0.852460 -0.215846 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2371(4) 0.8488(4) 0.2036(2) 0.0322(11) Uani 1 1 d . . . . .
H16 H 0.199456 0.797054 0.180738 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5079(4) 0.6417(4) -0.1118(2) 0.0405(14) Uani 1 1 d . . . . .
H38 H 0.578569 0.649062 -0.105830 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3029(4) 0.6206(3) -0.1283(2) 0.0404(13) Uani 1 1 d . . . . .
H41 H 0.232316 0.612231 -0.134035 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0859(4) 0.5850(4) 0.0983(2) 0.0356(12) Uani 1 1 d . . . . .
H12 H -0.151404 0.580613 0.109041 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0962(4) 0.7571(4) 0.1004(3) 0.0444(14) Uani 1 1 d . . . . .
H8 H -0.161575 0.756831 0.111821 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2105(4) 0.8888(4) 0.2596(2) 0.0418(14) Uani 1 1 d . . . . .
H17 H 0.155372 0.863928 0.275042 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0533(4) 0.8368(4) 0.0929(3) 0.0432(14) Uani 1 1 d . . . . .
H9 H -0.088095 0.892786 0.099547 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4632(5) 0.5666(4) -0.1506(3) 0.0569(19) Uani 1 1 d . . . . .
H39 H 0.502350 0.522104 -0.171543 0.068 Uiso 1 1 calc R U . . .
C32 C -0.0097(4) 0.8103(5) -0.1340(2) 0.0514(17) Uani 1 1 d . . . . .
H32 H -0.076653 0.804615 -0.125920 0.062 Uiso 1 1 calc R U . . .
Cu2 Cu 0.27994(4) 0.23668(4) 0.46834(2) 0.02088(14) Uani 1 1 d . . . . .
P4 P 0.15858(8) 0.27901(8) 0.40085(5) 0.0188(2) Uani 1 1 d . . . . .
P3 P 0.24823(9) 0.32250(8) 0.55453(5) 0.0215(3) Uani 1 1 d . . . . .
Cl2 Cl 0.22177(10) -0.34122(9) 0.43759(6) 0.0396(3) Uani 1 1 d . . . . .
N5 N 0.3070(3) 0.0957(2) 0.46016(15) 0.0194(8) Uani 1 1 d . . . . .
C56 C 0.1814(4) 0.2694(3) 0.60698(19) 0.0252(10) Uani 1 1 d . . . . .
N6 N 0.0826(3) 0.3934(2) 0.49216(15) 0.0189(8) Uani 1 1 d . . . . .
N4 N 0.4202(3) 0.2400(2) 0.44234(15) 0.0207(8) Uani 1 1 d . . . . .
C62 C 0.3532(3) 0.3829(3) 0.60608(19) 0.0249(10) Uani 1 1 d . . . . .
C77 C 0.1878(3) 0.2972(3) 0.32620(19) 0.0218(9) Uani 1 1 d . . . . .
C43 C 0.2799(4) -0.0667(3) 0.4561(2) 0.0284(11) Uani 1 1 d . . . . .
H43 H 0.237197 -0.116127 0.461268 0.034 Uiso 1 1 calc R U . . .
C69 C -0.0054(3) 0.4490(3) 0.50357(19) 0.0199(9) Uani 1 1 d . . . . .
H69A H -0.019602 0.445575 0.545515 0.024 Uiso 1 1 calc R U . . .
H69B H -0.063640 0.421054 0.475098 0.024 Uiso 1 1 calc R U . . .
C70 C 0.1038(3) 0.3895(3) 0.42882(18) 0.0195(9) Uani 1 1 d . . . . .
H70A H 0.150535 0.441139 0.426614 0.023 Uiso 1 1 calc R U . . .
H70B H 0.041076 0.397415 0.402188 0.023 Uiso 1 1 calc R U . . .
C47 C 0.4584(3) 0.1544(3) 0.43177(18) 0.0220(10) Uani 1 1 d . . . . .
C46 C 0.3981(3) 0.0776(3) 0.44071(18) 0.0211(9) Uani 1 1 d . . . . .
C68 C 0.1694(3) 0.4212(3) 0.53799(19) 0.0208(9) Uani 1 1 d . . . . .
H68A H 0.146073 0.450970 0.576203 0.025 Uiso 1 1 calc R U . . .
H68B H 0.210492 0.467637 0.523350 0.025 Uiso 1 1 calc R U . . .
C51 C 0.4734(4) 0.3134(3) 0.4335(2) 0.0270(10) Uani 1 1 d . . . . .
C63 C 0.3373(4) 0.4604(4) 0.6483(2) 0.0334(12) Uani 1 1 d . . . . .
H63 H 0.271649 0.481707 0.651235 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5528(3) 0.1389(4) 0.4130(2) 0.0285(11) Uani 1 1 d . . . . .
C45 C 0.4328(4) -0.0135(3) 0.4288(2) 0.0259(10) Uani 1 1 d . . . . .
C52 C 0.5297(4) -0.0262(4) 0.4088(2) 0.0337(12) Uani 1 1 d . . . . .
H52 H 0.553922 -0.087020 0.400584 0.040 Uiso 1 1 calc R U . . .
O7 O 0.2739(4) -0.4059(3) 0.4691(3) 0.0800(16) Uani 1 1 d . . . . .
C54 C 0.1519(3) 0.0480(3) 0.4910(2) 0.0292(11) Uani 1 1 d . . . . .
H54A H 0.164160 0.085655 0.531419 0.044 Uiso 1 1 calc R U . . .
H54B H 0.115893 -0.009510 0.493716 0.044 Uiso 1 1 calc R U . . .
H54C H 0.111817 0.082504 0.462767 0.044 Uiso 1 1 calc R U . . .
C64 C 0.4180(4) 0.5059(4) 0.6858(2) 0.0370(13) Uani 1 1 d . . . . .
H64 H 0.407449 0.558924 0.714129 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3696(4) -0.0856(3) 0.4372(2) 0.0310(11) Uani 1 1 d . . . . .
H44 H 0.389668 -0.147868 0.429547 0.037 Uiso 1 1 calc R U . . .
C67 C 0.4493(4) 0.3529(4) 0.6027(2) 0.0313(11) Uani 1 1 d . . . . .
H67 H 0.460780 0.300799 0.573867 0.038 Uiso 1 1 calc R U . . .
C42 C 0.2487(3) 0.0255(3) 0.4683(2) 0.0257(10) Uani 1 1 d . . . . .
C73 C -0.1001(4) 0.1343(3) 0.4093(2) 0.0293(11) Uani 1 1 d . . . . .
H73 H -0.154073 0.140611 0.432778 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4261(4) 0.4060(3) 0.4431(2) 0.0365(12) Uani 1 1 d . . . . .
H55A H 0.369557 0.407841 0.411153 0.055 Uiso 1 1 calc R U . . .
H55B H 0.475294 0.454844 0.441197 0.055 Uiso 1 1 calc R U . . .
H55C H 0.402361 0.415722 0.483105 0.055 Uiso 1 1 calc R U . . .
C75 C -0.0177(4) 0.0488(3) 0.3312(2) 0.0320(11) Uani 1 1 d . . . . .
H75 H -0.015198 -0.003623 0.300788 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5699(4) 0.3030(4) 0.4166(2) 0.0373(12) Uani 1 1 d . . . . .
H50 H 0.608250 0.356010 0.412512 0.045 Uiso 1 1 calc R U . . .
C76 C 0.0562(4) 0.1171(3) 0.3407(2) 0.0267(10) Uani 1 1 d . . . . .
H76 H 0.110543 0.110472 0.317463 0.032 Uiso 1 1 calc R U . . .
O6 O 0.1693(3) -0.2804(3) 0.47705(19) 0.0580(12) Uani 1 1 d . . . . .
C49 C 0.6086(4) 0.2179(4) 0.4061(2) 0.0358(12) Uani 1 1 d . . . . .
H49 H 0.673300 0.211420 0.393952 0.043 Uiso 1 1 calc R U . . .
C57 C 0.0772(4) 0.2664(3) 0.6021(2) 0.0293(11) Uani 1 1 d . . . . .
H57 H 0.039172 0.290449 0.569607 0.035 Uiso 1 1 calc R U . . .
C71 C 0.0520(3) 0.1959(3) 0.38389(19) 0.0225(10) Uani 1 1 d . . . . .
O8 O 0.2867(4) -0.2871(3) 0.4103(3) 0.095(2) Uani 1 1 d . . . . .
C74 C -0.0959(4) 0.0568(3) 0.3664(2) 0.0311(11) Uani 1 1 d . . . . .
H74 H -0.146038 0.009074 0.360960 0.037 Uiso 1 1 calc R U . . .
C82 C 0.2532(4) 0.2373(4) 0.2981(2) 0.0360(12) Uani 1 1 d . . . . .
H82 H 0.283773 0.190623 0.318883 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5861(4) 0.0461(4) 0.4017(2) 0.0327(12) Uani 1 1 d . . . . .
H53 H 0.649807 0.035583 0.388703 0.039 Uiso 1 1 calc R U . . .
O5 O 0.1515(3) -0.3920(3) 0.38939(17) 0.0563(11) Uani 1 1 d . . . . .
C60 C 0.1862(5) 0.1911(4) 0.6950(2) 0.0433(14) Uani 1 1 d . . . . .
H60 H 0.223732 0.163810 0.726267 0.052 Uiso 1 1 calc R U . . .
C61 C 0.2342(4) 0.2284(4) 0.6535(2) 0.0362(12) Uani 1 1 d . . . . .
H61 H 0.304908 0.226325 0.656389 0.043 Uiso 1 1 calc R U . . .
C59 C 0.0845(5) 0.1928(4) 0.6916(2) 0.0428(14) Uani 1 1 d . . . . .
H59 H 0.051772 0.169582 0.721587 0.051 Uiso 1 1 calc R U . . .
C58 C 0.0289(4) 0.2289(4) 0.6440(2) 0.0388(13) Uani 1 1 d . . . . .
H58 H -0.041917 0.227654 0.640390 0.047 Uiso 1 1 calc R U . . .
C65 C 0.5134(4) 0.4751(4) 0.6825(2) 0.0378(13) Uani 1 1 d . . . . .
H65 H 0.568080 0.506722 0.708669 0.045 Uiso 1 1 calc R U . . .
C66 C 0.5296(4) 0.3989(4) 0.6416(2) 0.0423(14) Uani 1 1 d . . . . .
H66 H 0.595381 0.377352 0.639711 0.051 Uiso 1 1 calc R U . . .
C78 C 0.1479(5) 0.3665(4) 0.2956(2) 0.0449(14) Uani 1 1 d . . . . .
H78 H 0.104097 0.408986 0.314229 0.054 Uiso 1 1 calc R U . . .
C81 C 0.2742(4) 0.2453(5) 0.2398(2) 0.0494(16) Uani 1 1 d . . . . .
H81 H 0.317221 0.202817 0.220474 0.059 Uiso 1 1 calc R U . . .
C79 C 0.1713(5) 0.3748(4) 0.2377(3) 0.0527(16) Uani 1 1 d . . . . .
H79 H 0.143697 0.423166 0.217459 0.063 Uiso 1 1 calc R U . . .
C80 C 0.2330(5) 0.3146(4) 0.2097(2) 0.0458(15) Uani 1 1 d . . . . .
H80 H 0.247645 0.320158 0.169966 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25802(10) 0.17203(8) 0.03866(6) 0.0350(3) Uani 1 1 d . . . . .
O2 O 0.1726(3) 0.2253(3) 0.0501(2) 0.0590(12) Uani 1 1 d . . . . .
O4 O 0.3154(4) 0.1562(3) 0.09455(18) 0.0715(15) Uani 1 1 d . . . . .
O1 O 0.3196(3) 0.2227(3) 0.0077(2) 0.0534(11) Uani 1 1 d . . . . .
O3 O 0.2283(3) 0.0861(3) 0.0017(2) 0.0693(14) Uani 1 1 d . . . . .
Cl3 Cl 0.29448(12) 0.58758(13) 0.19998(7) 0.0578(4) Uani 1 1 d . . . . .
Cl4 Cl 0.10265(12) 0.64674(14) 0.23317(7) 0.0630(5) Uani 1 1 d . . . . .
C87 C 0.2268(5) 0.6267(5) 0.2601(3) 0.0589(18) Uani 1 1 d . . . . .
H87A H 0.258567 0.684711 0.283481 0.071 Uiso 1 1 calc R U . . .
H87B H 0.228280 0.579923 0.287906 0.071 Uiso 1 1 calc R U . . .
O9 O 0.6187(3) 0.0605(3) 0.19564(17) 0.0435(9) Uani 1 1 d . . . . .
C85 C 0.6773(4) -0.0144(4) 0.2134(3) 0.0465(15) Uani 1 1 d . . . . .
H85A H 0.635696 -0.057238 0.230799 0.056 Uiso 1 1 calc R U . . .
H85B H 0.733541 0.009659 0.244768 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5952(5) 0.1212(4) 0.2475(3) 0.0536(16) Uani 1 1 d . . . . .
H83A H 0.657012 0.142346 0.275117 0.064 Uiso 1 1 calc R U . . .
H83B H 0.551194 0.088756 0.270185 0.064 Uiso 1 1 calc R U . . .
C86 C 0.7157(5) -0.0640(4) 0.1589(3) 0.0495(15) Uani 1 1 d . . . . .
H86A H 0.659589 -0.090699 0.129001 0.074 Uiso 1 1 calc R U . . .
H86B H 0.758772 -0.113513 0.170710 0.074 Uiso 1 1 calc R U . . .
H86C H 0.754184 -0.020510 0.140829 0.074 Uiso 1 1 calc R U . . .
C84 C 0.5436(5) 0.2021(5) 0.2254(3) 0.0608(18) Uani 1 1 d . . . . .
H84A H 0.491771 0.180011 0.191345 0.091 Uiso 1 1 calc R U . . .
H84B H 0.592210 0.241916 0.211707 0.091 Uiso 1 1 calc R U . . .
H84C H 0.512953 0.237439 0.258667 0.091 Uiso 1 1 calc R U . . .
C89 C 0.7962(8) 0.3200(9) 0.3235(5) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H89A H 0.737980 0.294758 0.294930 0.082 Uiso 0.698(6) 1 calc R U P A 1
H89B H 0.774491 0.364496 0.356226 0.082 Uiso 0.698(6) 1 calc R U P A 1
H89C H 0.830596 0.269601 0.341096 0.082 Uiso 0.698(6) 1 calc R U P A 1
C91 C 0.8689(6) 0.5644(6) 0.2525(4) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H91A H 0.903932 0.601665 0.228397 0.082 Uiso 0.698(6) 1 calc R U P A 1
H91B H 0.828904 0.604607 0.278473 0.082 Uiso 0.698(6) 1 calc R U P A 1
H91C H 0.825126 0.517984 0.225129 0.082 Uiso 0.698(6) 1 calc R U P A 1
C90 C 0.9432(6) 0.5169(6) 0.2915(4) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H90A H 0.988126 0.481579 0.265500 0.066 Uiso 0.698(6) 1 calc R U P A 1
H90B H 0.984451 0.564009 0.320932 0.066 Uiso 0.698(6) 1 calc R U P A 1
O10 O 0.8970(4) 0.4557(3) 0.3240(3) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
C88 C 0.8657(7) 0.3676(4) 0.2906(4) 0.0546(12) Uani 0.698(6) 1 d D . P A 1
H88A H 0.924693 0.329201 0.284973 0.066 Uiso 0.698(6) 1 calc R U P A 1
H88B H 0.831753 0.375104 0.249823 0.066 Uiso 0.698(6) 1 calc R U P A 1
C72 C -0.0260(3) 0.2033(3) 0.4184(2) 0.0244(10) Uani 1 1 d . . . . .
H72 H -0.029043 0.255928 0.448594 0.029 Uiso 1 1 calc R U . . .
Cl6 Cl 0.9010(5) 0.4920(4) 0.2752(3) 0.073(2) Uani 0.302(6) 1 d D . P A 2
Cl5 Cl 0.8247(6) 0.3391(6) 0.3300(4) 0.073(2) Uani 0.302(6) 1 d D . P A 2
C92 C 0.8456(18) 0.3806(8) 0.2629(4) 0.073(2) Uani 0.302(6) 1 d D . P A 2
H92A H 0.889097 0.337304 0.240750 0.088 Uiso 0.302(6) 1 calc R U P A 2
H92B H 0.781009 0.381067 0.236536 0.088 Uiso 0.302(6) 1 calc R 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 P1 2.2378(12) . ?
Cu1 P2 2.2324(12) . ?
Cu1 N1 2.059(4) . ?
Cu1 N2 2.066(4) . ?
P1 C27 1.865(4) . ?
P1 C15 1.833(5) . ?
P1 C21 1.833(4) . ?
P2 C30 1.826(4) . ?
P2 C36 1.833(5) . ?
P2 C29 1.848(4) . ?
N3 C27 1.463(5) . ?
N3 C29 1.464(5) . ?
N3 C28 1.466(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C4 C3 1.404(7) . ?
C4 C5 1.416(6) . ?
C4 C11 1.428(6) . ?
N1 C5 1.362(5) . ?
N1 C1 1.331(6) . ?
N2 C6 1.373(6) . ?
N2 C10 1.330(6) . ?
C30 C35 1.395(6) . ?
C30 C31 1.392(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(7) . ?
C2 C1 1.416(6) . ?
C15 C20 1.408(7) . ?
C15 C16 1.378(7) . ?
C36 C37 1.384(7) . ?
C36 C41 1.395(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C6 C5 1.438(6) . ?
C6 C7 1.392(6) . ?
C21 C26 1.385(6) . ?
C21 C22 1.397(6) . ?
C3 H3 0.9500 . ?
C7 C12 1.437(7) . ?
C7 C8 1.411(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(7) . ?
C1 C13 1.498(6) . ?
C10 C14 1.504(7) . ?
C10 C9 1.409(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.342(7) . ?
C28 C28 1.523(8) 2_675 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C18 C17 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.375(8) . ?
C40 C39 1.380(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.357(8) . ?
C24 C25 1.393(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(7) . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.367(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(8) . ?
C41 H41 0.9500 . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.338(8) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C39 H39 0.9500 . ?
C32 H32 0.9500 . ?
Cu2 P4 2.2404(12) . ?
Cu2 P3 2.2302(12) . ?
Cu2 N5 2.081(4) . ?
Cu2 N4 2.055(4) . ?
P4 C77 1.820(4) . ?
P4 C70 1.841(4) . ?
P4 C71 1.839(5) . ?
P3 C56 1.822(5) . ?
P3 C62 1.837(5) . ?
P3 C68 1.856(4) . ?
Cl2 O7 1.405(5) . ?
Cl2 O6 1.418(4) . ?
Cl2 O8 1.426(4) . ?
Cl2 O5 1.449(4) . ?
N5 C46 1.372(6) . ?
N5 C42 1.334(6) . ?
C56 C57 1.398(7) . ?
C56 C61 1.399(6) . ?
N6 C69 1.475(5) . ?
N6 C70 1.474(5) . ?
N6 C68 1.467(5) . ?
N4 C47 1.359(6) . ?
N4 C51 1.338(6) . ?
C62 C63 1.400(6) . ?
C62 C67 1.382(6) . ?
C77 C82 1.393(7) . ?
C77 C78 1.382(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.351(7) . ?
C43 C42 1.414(6) . ?
C69 C69 1.529(8) 2_566 ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C47 C46 1.433(6) . ?
C47 C48 1.403(6) . ?
C46 C45 1.415(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C51 C55 1.501(7) . ?
C51 C50 1.407(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(7) . ?
C48 C49 1.411(7) . ?
C48 C53 1.430(7) . ?
C45 C52 1.443(7) . ?
C45 C44 1.399(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.337(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C42 1.486(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(7) . ?
C44 H44 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.399(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(7) . ?
C73 C72 1.387(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.378(7) . ?
C75 C74 1.393(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.353(7) . ?
C76 H76 0.9500 . ?
C76 C71 1.396(6) . ?
C49 H49 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.379(7) . ?
C71 C72 1.380(6) . ?
C74 H74 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.391(7) . ?
C53 H53 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.370(8) . ?
C60 C59 1.367(8) . ?
C61 H61 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.396(7) . ?
C58 H58 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.370(7) . ?
C66 H66 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.394(7) . ?
C81 H81 0.9500 . ?
C81 C80 1.382(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.357(8) . ?
C80 H80 0.9500 . ?
Cl1 O2 1.429(4) . ?
Cl1 O4 1.435(4) . ?
Cl1 O1 1.417(4) . ?
Cl1 O3 1.420(4) . ?
Cl3 C87 1.751(7) . ?
Cl4 C87 1.751(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O9 C85 1.432(6) . ?
O9 C83 1.423(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.478(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.494(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C88 1.4899(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C90 1.4900(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 O10 1.4197(10) . ?
O10 C88 1.4201(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C72 H72 0.9500 . ?
Cl6 C92 1.7539(10) . ?
Cl5 C92 1.7540(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 102.07(4) . . ?
N1 Cu1 P1 121.70(10) . . ?
N1 Cu1 P2 119.31(10) . . ?
N1 Cu1 N2 81.81(15) . . ?
N2 Cu1 P1 113.44(11) . . ?
N2 Cu1 P2 118.79(10) . . ?
C27 P1 Cu1 110.22(14) . . ?
C15 P1 Cu1 117.73(16) . . ?
C15 P1 C27 102.3(2) . . ?
C15 P1 C21 102.5(2) . . ?
C21 P1 Cu1 119.01(14) . . ?
C21 P1 C27 102.9(2) . . ?
C30 P2 Cu1 119.58(15) . . ?
C30 P2 C36 103.3(2) . . ?
C30 P2 C29 100.9(2) . . ?
C36 P2 Cu1 116.88(15) . . ?
C36 P2 C29 103.3(2) . . ?
C29 P2 Cu1 110.63(14) . . ?
C27 N3 C29 114.5(3) . . ?
C27 N3 C28 112.1(3) . . ?
C29 N3 C28 112.1(3) . . ?
P1 C27 H27A 109.2 . . ?
P1 C27 H27B 109.2 . . ?
N3 C27 P1 112.1(3) . . ?
N3 C27 H27A 109.2 . . ?
N3 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C11 123.7(4) . . ?
C5 C4 C11 119.3(4) . . ?
C5 N1 Cu1 111.5(3) . . ?
C1 N1 Cu1 129.8(3) . . ?
C1 N1 C5 118.6(4) . . ?
C6 N2 Cu1 111.6(3) . . ?
C10 N2 Cu1 129.8(3) . . ?
C10 N2 C6 118.5(4) . . ?
C35 C30 P2 121.3(3) . . ?
C31 C30 P2 120.0(3) . . ?
C31 C30 C35 118.5(4) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
C20 C15 P1 121.1(4) . . ?
C16 C15 P1 119.0(4) . . ?
C16 C15 C20 119.8(4) . . ?
C37 C36 P2 122.0(3) . . ?
C37 C36 C41 118.4(5) . . ?
C41 C36 P2 119.5(4) . . ?
P2 C29 H29A 109.0 . . ?
P2 C29 H29B 109.0 . . ?
N3 C29 P2 112.9(3) . . ?
N3 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N2 C6 C5 116.8(4) . . ?
N2 C6 C7 123.3(4) . . ?
C7 C6 C5 119.9(4) . . ?
C26 C21 P1 119.2(3) . . ?
C26 C21 C22 118.7(4) . . ?
C22 C21 P1 122.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C5 C6 119.0(4) . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 118.2(4) . . ?
C6 C7 C12 119.7(4) . . ?
C6 C7 C8 116.3(5) . . ?
C8 C7 C12 124.0(5) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C13 117.8(4) . . ?
C2 C1 C13 120.5(4) . . ?
N2 C10 C14 117.7(4) . . ?
N2 C10 C9 120.8(4) . . ?
C9 C10 C14 121.5(4) . . ?
C4 C11 H11 119.3 . . ?
C12 C11 C4 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
N3 C28 C28 115.2(4) . 2_675 ?
N3 C28 H28A 108.5 . . ?
N3 C28 H28B 108.5 . . ?
C28 C28 H28A 108.5 2_675 . ?
C28 C28 H28B 108.5 2_675 . ?
H28A C28 H28B 107.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.7(5) . . ?
C33 C34 H34 119.7 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C40 C39 H39 120.6 . . ?
C38 C39 C40 118.9(5) . . ?
C38 C39 H39 120.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
P3 Cu2 P4 101.32(4) . . ?
N5 Cu2 P4 116.11(10) . . ?
N5 Cu2 P3 123.77(10) . . ?
N4 Cu2 P4 114.43(10) . . ?
N4 Cu2 P3 120.14(10) . . ?
N4 Cu2 N5 81.47(14) . . ?
C77 P4 Cu2 119.06(15) . . ?
C77 P4 C70 102.5(2) . . ?
C77 P4 C71 104.26(19) . . ?
C70 P4 Cu2 112.78(13) . . ?
C71 P4 Cu2 112.50(14) . . ?
C71 P4 C70 104.2(2) . . ?
C56 P3 Cu2 119.05(15) . . ?
C56 P3 C62 102.0(2) . . ?
C56 P3 C68 103.1(2) . . ?
C62 P3 Cu2 118.43(16) . . ?
C62 P3 C68 101.0(2) . . ?
C68 P3 Cu2 110.80(14) . . ?
O7 Cl2 O6 111.0(3) . . ?
O7 Cl2 O8 112.0(4) . . ?
O7 Cl2 O5 107.8(3) . . ?
O6 Cl2 O8 108.3(3) . . ?
O6 Cl2 O5 109.5(3) . . ?
O8 Cl2 O5 108.1(3) . . ?
C46 N5 Cu2 110.8(3) . . ?
C42 N5 Cu2 129.9(3) . . ?
C42 N5 C46 119.3(4) . . ?
C57 C56 P3 122.3(3) . . ?
C57 C56 C61 117.6(5) . . ?
C61 C56 P3 120.2(4) . . ?
C70 N6 C69 111.6(3) . . ?
C68 N6 C69 112.6(3) . . ?
C68 N6 C70 113.7(3) . . ?
C47 N4 Cu2 112.5(3) . . ?
C51 N4 Cu2 128.3(3) . . ?
C51 N4 C47 119.2(4) . . ?
C63 C62 P3 120.6(4) . . ?
C67 C62 P3 120.0(3) . . ?
C67 C62 C63 119.4(4) . . ?
C82 C77 P4 118.1(4) . . ?
C78 C77 P4 123.7(4) . . ?
C78 C77 C82 118.2(4) . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.0(5) . . ?
C42 C43 H43 119.5 . . ?
N6 C69 C69 114.9(5) . 2_566 ?
N6 C69 H69A 108.5 . . ?
N6 C69 H69B 108.5 . . ?
C69 C69 H69A 108.5 2_566 . ?
C69 C69 H69B 108.5 2_566 . ?
H69A C69 H69B 107.5 . . ?
P4 C70 H70A 109.3 . . ?
P4 C70 H70B 109.3 . . ?
N6 C70 P4 111.7(3) . . ?
N6 C70 H70A 109.3 . . ?
N6 C70 H70B 109.3 . . ?
H70A C70 H70B 107.9 . . ?
N4 C47 C46 117.3(4) . . ?
N4 C47 C48 123.0(4) . . ?
C48 C47 C46 119.7(4) . . ?
N5 C46 C47 117.9(4) . . ?
N5 C46 C45 122.3(4) . . ?
C45 C46 C47 119.8(4) . . ?
P3 C68 H68A 109.0 . . ?
P3 C68 H68B 109.0 . . ?
N6 C68 P3 112.9(3) . . ?
N6 C68 H68A 109.0 . . ?
N6 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
N4 C51 C55 117.2(4) . . ?
N4 C51 C50 120.6(4) . . ?
C50 C51 C55 122.3(4) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(5) . . ?
C64 C63 H63 120.3 . . ?
C47 C48 C49 116.5(4) . . ?
C47 C48 C53 119.2(5) . . ?
C49 C48 C53 124.3(5) . . ?
C46 C45 C52 118.6(4) . . ?
C44 C45 C46 117.1(4) . . ?
C44 C45 C52 124.3(4) . . ?
C45 C52 H52 119.5 . . ?
C53 C52 C45 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C54 H54A 109.5 . . ?
C42 C54 H54B 109.5 . . ?
C42 C54 H54C 109.5 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C62 C67 H67 119.8 . . ?
C62 C67 C66 120.3(5) . . ?
C66 C67 H67 119.8 . . ?
N5 C42 C43 120.3(4) . . ?
N5 C42 C54 117.8(4) . . ?
C43 C42 C54 121.9(4) . . ?
C74 C73 H73 119.7 . . ?
C74 C73 C72 120.6(5) . . ?
C72 C73 H73 119.7 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C76 C75 H75 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C74 C75 H75 120.1 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 H50 119.7 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C71 120.8(5) . . ?
C71 C76 H76 119.6 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 119.9 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.9(5) . . ?
C58 C57 H57 119.6 . . ?
C76 C71 P4 119.2(4) . . ?
C72 C71 P4 121.4(3) . . ?
C72 C71 C76 118.9(4) . . ?
C73 C74 C75 119.5(4) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C77 C82 H82 119.8 . . ?
C81 C82 C77 120.3(5) . . ?
C81 C82 H82 119.8 . . ?
C48 C53 H53 119.2 . . ?
C52 C53 C48 121.7(5) . . ?
C52 C53 H53 119.2 . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.3(5) . . ?
C56 C61 H61 119.3 . . ?
C60 C61 C56 121.4(5) . . ?
C60 C61 H61 119.3 . . ?
C60 C59 H59 120.1 . . ?
C60 C59 C58 119.9(5) . . ?
C58 C59 H59 120.1 . . ?
C57 C58 C59 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 H66 120.0 . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.6(5) . . ?
C79 C78 H78 119.7 . . ?
C82 C81 H81 119.7 . . ?
C80 C81 C82 120.6(5) . . ?
C80 C81 H81 119.7 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.0(6) . . ?
C80 C79 H79 119.5 . . ?
C81 C80 H80 120.4 . . ?
C79 C80 C81 119.2(5) . . ?
C79 C80 H80 120.4 . . ?
O2 Cl1 O4 111.3(3) . . ?
O1 Cl1 O2 108.3(2) . . ?
O1 Cl1 O4 107.9(3) . . ?
O1 Cl1 O3 109.3(3) . . ?
O3 Cl1 O2 110.3(3) . . ?
O3 Cl1 O4 109.8(3) . . ?
Cl3 C87 Cl4 111.4(3) . . ?
Cl3 C87 H87A 109.4 . . ?
Cl3 C87 H87B 109.4 . . ?
Cl4 C87 H87A 109.4 . . ?
Cl4 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C83 O9 C85 111.2(4) . . ?
O9 C85 H85A 110.0 . . ?
O9 C85 H85B 110.0 . . ?
O9 C85 C86 108.5(4) . . ?
H85A C85 H85B 108.4 . . ?
C86 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
O9 C83 H83A 110.1 . . ?
O9 C83 H83B 110.1 . . ?
O9 C83 C84 107.9(5) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O10 C90 C91 112.2(7) . . ?
O10 C90 H90A 109.2 . . ?
O10 C90 H90B 109.2 . . ?
C90 O10 C88 116.0(7) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
O10 C88 C89 110.5(7) . . ?
O10 C88 H88A 109.5 . . ?
O10 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C73 C72 H72 119.8 . . ?
C71 C72 C73 120.4(4) . . ?
C71 C72 H72 119.8 . . ?
Cl6 C92 Cl5 114.0(6) . . ?
Cl6 C92 H92A 108.7 . . ?
Cl6 C92 H92B 108.8 . . ?
Cl5 C92 H92A 108.7 . . ?
Cl5 C92 H92B 108.8 . . ?
H92A C92 H92B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C27 N3 -48.9(3) . . . . ?
Cu1 P1 C15 C20 -158.0(3) . . . . ?
Cu1 P1 C15 C16 25.1(4) . . . . ?
Cu1 P1 C21 C26 68.2(4) . . . . ?
Cu1 P1 C21 C22 -109.1(4) . . . . ?
Cu1 P2 C30 C35 175.3(3) . . . . ?
Cu1 P2 C30 C31 -1.2(5) . . . . ?
Cu1 P2 C36 C37 -89.4(4) . . . . ?
Cu1 P2 C36 C41 86.3(4) . . . . ?
Cu1 P2 C29 N3 48.0(3) . . . . ?
Cu1 N1 C5 C4 -179.5(3) . . . . ?
Cu1 N1 C5 C6 -0.8(4) . . . . ?
Cu1 N1 C1 C2 -179.7(3) . . . . ?
Cu1 N1 C1 C13 1.5(6) . . . . ?
Cu1 N2 C6 C5 -1.6(4) . . . . ?
Cu1 N2 C6 C7 179.4(3) . . . . ?
Cu1 N2 C10 C14 3.1(6) . . . . ?
Cu1 N2 C10 C9 -177.8(4) . . . . ?
P1 C15 C20 C19 -176.9(4) . . . . ?
P1 C15 C16 C17 176.9(4) . . . . ?
P1 C21 C26 C25 -178.4(4) . . . . ?
P1 C21 C22 C23 178.1(4) . . . . ?
P2 C30 C35 C34 -176.5(4) . . . . ?
P2 C30 C31 C32 176.5(5) . . . . ?
P2 C36 C37 C38 175.8(4) . . . . ?
P2 C36 C41 C40 -176.5(4) . . . . ?
C27 P1 C15 C20 -37.1(4) . . . . ?
C27 P1 C15 C16 146.1(4) . . . . ?
C27 P1 C21 C26 -54.0(4) . . . . ?
C27 P1 C21 C22 128.8(4) . . . . ?
C27 N3 C29 P2 -84.3(4) . . . . ?
C27 N3 C28 C28 -64.9(5) . . . 2_675 ?
C4 C11 C12 C7 0.2(7) . . . . ?
N2 C6 C5 C4 -179.6(4) . . . . ?
N2 C6 C5 N1 1.6(6) . . . . ?
N2 C6 C7 C12 178.5(4) . . . . ?
N2 C6 C7 C8 -1.5(7) . . . . ?
N2 C10 C9 C8 -0.6(8) . . . . ?
C30 P2 C36 C37 137.1(4) . . . . ?
C30 P2 C36 C41 -47.2(4) . . . . ?
C30 P2 C29 N3 175.6(3) . . . . ?
C30 C35 C34 C33 0.1(8) . . . . ?
C30 C31 C32 C33 -0.1(9) . . . . ?
C15 P1 C27 N3 -174.9(3) . . . . ?
C15 P1 C21 C26 -159.9(4) . . . . ?
C15 P1 C21 C22 22.9(4) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C36 P2 C30 C35 -52.8(4) . . . . ?
C36 P2 C30 C31 130.8(4) . . . . ?
C36 P2 C29 N3 -77.8(3) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C29 P2 C30 C35 53.8(4) . . . . ?
C29 P2 C30 C31 -122.6(4) . . . . ?
C29 P2 C36 C37 32.3(4) . . . . ?
C29 P2 C36 C41 -151.9(4) . . . . ?
C29 N3 C27 P1 84.6(4) . . . . ?
C29 N3 C28 C28 65.6(5) . . . 2_675 ?
C6 N2 C10 C14 -179.6(4) . . . . ?
C6 N2 C10 C9 -0.5(7) . . . . ?
C6 C7 C12 C11 0.7(7) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C21 P1 C27 N3 79.0(3) . . . . ?
C21 P1 C15 C20 69.3(4) . . . . ?
C21 P1 C15 C16 -107.5(4) . . . . ?
C21 C26 C25 C24 -0.6(7) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C3 C4 C5 N1 -1.1(6) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C11 C12 -180.0(5) . . . . ?
C3 C2 C1 N1 -0.4(7) . . . . ?
C3 C2 C1 C13 178.3(4) . . . . ?
C5 C4 C3 C2 0.7(6) . . . . ?
C5 C4 C11 C12 -1.3(7) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
C5 N1 C1 C13 -178.6(4) . . . . ?
C5 C6 C7 C12 -0.5(6) . . . . ?
C5 C6 C7 C8 179.6(4) . . . . ?
C7 C6 C5 C4 -0.6(6) . . . . ?
C7 C6 C5 N1 -179.3(4) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C37 C36 C41 C40 -0.6(8) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C10 N2 C6 C5 -179.4(4) . . . . ?
C10 N2 C6 C7 1.6(6) . . . . ?
C11 C4 C3 C2 179.4(4) . . . . ?
C11 C4 C5 N1 -179.9(4) . . . . ?
C11 C4 C5 C6 1.4(6) . . . . ?
C28 N3 C27 P1 -146.2(3) . . . . ?
C28 N3 C29 P2 146.5(3) . . . . ?
C22 C21 C26 C25 -1.1(7) . . . . ?
C18 C19 C20 C15 -0.5(8) . . . . ?
C19 C18 C17 C16 -1.3(8) . . . . ?
C35 C30 C31 C32 0.0(8) . . . . ?
C35 C34 C33 C32 -0.2(9) . . . . ?
C14 C10 C9 C8 178.4(5) . . . . ?
C34 C33 C32 C31 0.2(10) . . . . ?
C23 C24 C25 C26 2.7(8) . . . . ?
C31 C30 C35 C34 0.0(7) . . . . ?
C25 C24 C23 C22 -3.0(8) . . . . ?
C20 C15 C16 C17 0.0(7) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
C41 C36 C37 C38 0.0(7) . . . . ?
C41 C40 C39 C38 -0.4(10) . . . . ?
C12 C7 C8 C9 -179.7(5) . . . . ?
C8 C7 C12 C11 -179.4(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C39 C40 C41 C36 0.8(9) . . . . ?
Cu2 P4 C77 C82 38.6(4) . . . . ?
Cu2 P4 C77 C78 -142.0(4) . . . . ?
Cu2 P4 C70 N6 -45.5(3) . . . . ?
Cu2 P4 C71 C76 -82.9(4) . . . . ?
Cu2 P4 C71 C72 88.5(4) . . . . ?
Cu2 P3 C56 C57 -88.1(4) . . . . ?
Cu2 P3 C56 C61 90.8(4) . . . . ?
Cu2 P3 C62 C63 157.8(3) . . . . ?
Cu2 P3 C62 C67 -21.2(4) . . . . ?
Cu2 P3 C68 N6 48.2(3) . . . . ?
Cu2 N5 C46 C47 2.1(4) . . . . ?
Cu2 N5 C46 C45 -177.1(3) . . . . ?
Cu2 N5 C42 C43 175.6(3) . . . . ?
Cu2 N5 C42 C54 -5.1(6) . . . . ?
Cu2 N4 C47 C46 -0.7(4) . . . . ?
Cu2 N4 C47 C48 179.5(3) . . . . ?
Cu2 N4 C51 C55 -0.6(6) . . . . ?
Cu2 N4 C51 C50 178.9(3) . . . . ?
P4 C77 C82 C81 176.8(4) . . . . ?
P4 C77 C78 C79 -178.1(5) . . . . ?
P4 C71 C72 C73 -172.7(3) . . . . ?
P3 C56 C57 C58 -177.5(4) . . . . ?
P3 C56 C61 C60 177.5(4) . . . . ?
P3 C62 C63 C64 -178.7(4) . . . . ?
P3 C62 C67 C66 179.7(4) . . . . ?
N5 C46 C45 C52 -179.7(4) . . . . ?
N5 C46 C45 C44 0.6(6) . . . . ?
C56 P3 C62 C63 -69.5(4) . . . . ?
C56 P3 C62 C67 111.6(4) . . . . ?
C56 P3 C68 N6 -80.3(3) . . . . ?
C56 C57 C58 C59 -0.5(8) . . . . ?
N4 C47 C46 N5 -1.0(5) . . . . ?
N4 C47 C46 C45 178.3(4) . . . . ?
N4 C47 C48 C49 0.7(6) . . . . ?
N4 C47 C48 C53 -178.6(4) . . . . ?
N4 C51 C50 C49 3.2(7) . . . . ?
C62 P3 C56 C57 139.5(4) . . . . ?
C62 P3 C56 C61 -41.6(4) . . . . ?
C62 P3 C68 N6 174.5(3) . . . . ?
C62 C63 C64 C65 -0.8(8) . . . . ?
C62 C67 C66 C65 -1.2(8) . . . . ?
C77 P4 C70 N6 -174.8(3) . . . . ?
C77 P4 C71 C76 47.5(4) . . . . ?
C77 P4 C71 C72 -141.2(4) . . . . ?
C77 C82 C81 C80 2.1(9) . . . . ?
C77 C78 C79 C80 0.6(10) . . . . ?
C69 N6 C70 P4 -148.1(3) . . . . ?
C69 N6 C68 P3 146.1(3) . . . . ?
C70 P4 C77 C82 163.8(4) . . . . ?
C70 P4 C77 C78 -16.8(5) . . . . ?
C70 P4 C71 C76 154.6(3) . . . . ?
C70 P4 C71 C72 -34.0(4) . . . . ?
C70 N6 C69 C69 -62.6(5) . . . 2_566 ?
C70 N6 C68 P3 -85.7(4) . . . . ?
C47 N4 C51 C55 177.3(4) . . . . ?
C47 N4 C51 C50 -3.2(6) . . . . ?
C47 C46 C45 C52 1.0(6) . . . . ?
C47 C46 C45 C44 -178.7(4) . . . . ?
C47 C48 C49 C50 -0.8(7) . . . . ?
C47 C48 C53 C52 -0.4(7) . . . . ?
C46 N5 C42 C43 -0.9(6) . . . . ?
C46 N5 C42 C54 178.3(4) . . . . ?
C46 C47 C48 C49 -179.1(4) . . . . ?
C46 C47 C48 C53 1.6(6) . . . . ?
C46 C45 C52 C53 0.1(7) . . . . ?
C46 C45 C44 C43 -0.3(7) . . . . ?
C68 P3 C56 C57 35.0(4) . . . . ?
C68 P3 C56 C61 -146.1(4) . . . . ?
C68 P3 C62 C63 36.6(4) . . . . ?
C68 P3 C62 C67 -142.3(4) . . . . ?
C68 N6 C69 C69 66.7(5) . . . 2_566 ?
C68 N6 C70 P4 83.2(4) . . . . ?
C51 N4 C47 C46 -178.9(4) . . . . ?
C51 N4 C47 C48 1.3(6) . . . . ?
C51 C50 C49 C48 -1.1(8) . . . . ?
C63 C62 C67 C66 0.7(7) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C48 C47 C46 N5 178.8(4) . . . . ?
C48 C47 C46 C45 -1.9(6) . . . . ?
C45 C52 C53 C48 -0.4(7) . . . . ?
C52 C45 C44 C43 -180.0(4) . . . . ?
C64 C65 C66 C67 0.7(8) . . . . ?
C44 C43 C42 N5 1.2(7) . . . . ?
C44 C43 C42 C54 -178.0(4) . . . . ?
C44 C45 C52 C53 179.8(5) . . . . ?
C67 C62 C63 C64 0.2(7) . . . . ?
C42 N5 C46 C47 179.3(4) . . . . ?
C42 N5 C46 C45 0.0(6) . . . . ?
C42 C43 C44 C45 -0.6(7) . . . . ?
C55 C51 C50 C49 -177.3(5) . . . . ?
C75 C76 C71 P4 173.4(4) . . . . ?
C75 C76 C71 C72 1.8(7) . . . . ?
C76 C75 C74 C73 1.8(7) . . . . ?
C76 C71 C72 C73 -1.3(6) . . . . ?
C49 C48 C53 C52 -179.7(5) . . . . ?
C57 C56 C61 C60 -3.6(7) . . . . ?
C71 P4 C77 C82 -87.7(4) . . . . ?
C71 P4 C77 C78 91.6(5) . . . . ?
C71 P4 C70 N6 76.8(3) . . . . ?
C74 C73 C72 C71 1.1(7) . . . . ?
C74 C75 C76 C71 -2.0(7) . . . . ?
C82 C77 C78 C79 1.3(8) . . . . ?
C82 C81 C80 C79 -0.3(9) . . . . ?
C53 C48 C49 C50 178.5(5) . . . . ?
C60 C59 C58 C57 -2.9(8) . . . . ?
C61 C56 C57 C58 3.6(7) . . . . ?
C61 C60 C59 C58 3.0(8) . . . . ?
C59 C60 C61 C56 0.3(8) . . . . ?
C78 C77 C82 C81 -2.6(8) . . . . ?
C78 C79 C80 C81 -1.1(10) . . . . ?
C85 O9 C83 C84 174.3(5) . . . . ?
C83 O9 C85 C86 -169.0(5) . . . . ?
C91 C90 O10 C88 80.6(9) . . . . ?
C90 O10 C88 C89 -165.3(8) . . . . ?
C72 C73 C74 C75 -1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_5402
_database_code_depnum_ccdc_archive 'CCDC 1969926'
loop_
_audit_author_name
_audit_author_address
'Xun Pan'
;Capital normal university
China
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C102 H84 Cu2 N6 P4, 2(Cl O4), C4 H10 O, 2(C H4 O)'
_chemical_formula_sum            'C108 H102 Cl2 Cu2 N6 O11 P4'
_chemical_formula_weight         1981.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.806(3)
_cell_length_b                   15.506(2)
_cell_length_c                   32.903(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.673(12)
_cell_angle_gamma                90
_cell_volume                     9818(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    108.30(10)
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      3.249
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1680
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24080
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_temperature      108.30(10)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3686
_reflns_number_total             9358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.2606
_refine_ls_R_factor_gt           0.1192
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1149P)²+26.3267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.3237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C46-C51
 1.44 with sigma of 0.01
 C54-O6
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C43, C44, C23, C24, C25, C26, Cu1, P1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O6) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C52(H52A,H52B)
5.b Me refined with riding coordinates:
 C53(H53A,H53B,H53C)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C9(H9), C1(H1), C2(H2), C24(H24), C42(H42), C45(H45),
 C21(H21), C12(H12), C26(H26), C30(H30), C18(H18), C29(H29), C44(H44), C15(H15),
  C22(H22), C43(H43), C41(H41), C49(H49), C11(H11), C47(H47), C23(H23),
 C51(H51), C50(H50), C14(H14), C28(H28), C17(H17), C27(H27), C48(H48), C16(H16),
  C39(H39), C37(H37), C38(H38), C35(H35), C36(H36)
5.d Tetrahedral OH refined with riding coordinates:
 O6(H6)
5.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32716(6) 0.02865(9) 0.09664(3) 0.0909(6) Uani 1 1 d . U . . .
P1 P 0.28316(13) -0.0947(2) 0.11305(6) 0.0842(10) Uani 1 1 d . U . . .
P2 P 0.31239(16) 0.0172(2) 0.02766(7) 0.1115(14) Uani 1 1 d . . . . .
Cl1 Cl 0.5646(2) 0.7411(4) 0.13731(11) 0.1416(16) Uani 1 1 d . . . . .
N1 N 0.4215(4) 0.0559(6) 0.1365(2) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.3067(5) 0.1526(7) 0.1125(2) 0.091(3) Uani 1 1 d . . . . .
C40 C 0.1899(6) -0.0987(10) 0.1113(3) 0.097(4) Uani 1 1 d . . . . .
C20 C 0.6337(5) 0.0891(8) 0.2589(3) 0.090(3) Uani 1 1 d . . . . .
H20 H 0.610719 0.038476 0.264835 0.108 Uiso 1 1 calc R U . . .
C10 C 0.4757(5) 0.0023(6) 0.1511(2) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.473331 -0.055564 0.141361 0.083 Uiso 1 1 calc R U . . .
N3 N 0.2601(5) -0.1465(7) 0.0317(2) 0.100(3) Uani 1 1 d . . . . .
C9 C 0.5340(4) 0.0297(7) 0.1797(3) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.571068 -0.009779 0.189263 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3753(6) 0.0562(8) 0.0002(3) 0.103(4) Uani 1 1 d . U . . .
C1 C 0.2477(6) 0.1991(9) 0.1002(3) 0.106(4) Uani 1 1 d . . . . .
H1 H 0.207827 0.172595 0.083013 0.127 Uiso 1 1 calc R U . . .
C19 C 0.6044(5) 0.1387(8) 0.2241(4) 0.088(3) Uani 1 1 d . . . . .
C2 C 0.2437(9) 0.2848(11) 0.1122(4) 0.119(5) Uani 1 1 d . . . . .
H2 H 0.201303 0.315668 0.103767 0.143 Uiso 1 1 calc R U . . .
C8 C 0.5401(4) 0.1123(7) 0.1946(3) 0.068(2) Uani 1 1 d . . . . .
C31 C 0.3033(6) -0.0942(9) 0.0102(3) 0.125(6) Uani 1 1 d . . . . .
H31A H 0.282308 -0.095378 -0.020276 0.150 Uiso 1 1 calc R U . . .
H31B H 0.349992 -0.120626 0.014914 0.150 Uiso 1 1 calc R U . . .
C6 C 0.4243(6) 0.1367(8) 0.1514(3) 0.081(3) Uani 1 1 d . . . . .
C46 C 0.2297(6) 0.0671(8) 0.0013(3) 0.107(5) Uani 1 1 d D . . . .
C7 C 0.4822(5) 0.1698(7) 0.1796(3) 0.080(3) Uani 1 1 d . . . . .
C24 C 0.6397(6) 0.2097(9) 0.2161(5) 0.122(5) Uani 1 1 d . U . . .
H24 H 0.621244 0.243712 0.192058 0.146 Uiso 1 1 calc R U . . .
O1 O 0.5903(4) 0.7055(7) 0.1041(3) 0.148(4) Uani 1 1 d . . . . .
C32 C 0.2247(5) -0.2157(8) 0.0062(3) 0.117(5) Uani 1 1 d . . . . .
H32A H 0.195044 -0.191088 -0.019730 0.140 Uiso 1 1 calc R U . . .
H32B H 0.193943 -0.245266 0.021448 0.140 Uiso 1 1 calc R U . . .
C42 C 0.0832(7) -0.0278(13) 0.1123(4) 0.150(7) Uani 1 1 d . . . . .
H42 H 0.057910 0.023719 0.113865 0.180 Uiso 1 1 calc R U . . .
C45 C 0.1579(7) -0.1808(10) 0.1106(3) 0.110(4) Uani 1 1 d . . . . .
H45 H 0.184339 -0.232155 0.111455 0.132 Uiso 1 1 calc R U . . .
C21 C 0.6950(6) 0.1125(10) 0.2844(4) 0.113(4) Uani 1 1 d . . . . .
H21 H 0.713895 0.079587 0.308817 0.136 Uiso 1 1 calc R U . . .
O2 O 0.5997(6) 0.8164(7) 0.1562(3) 0.153(4) Uani 1 1 d . . . . .
C3 C 0.3007(8) 0.3235(8) 0.1357(5) 0.105(5) Uani 1 1 d . . . . .
C12 C 0.4791(6) 0.2574(8) 0.1939(4) 0.104(4) Uani 1 1 d . . . . .
H12 H 0.516624 0.282231 0.213868 0.124 Uiso 1 1 calc R U . . .
C26 C 0.4330(7) 0.0950(9) 0.0224(4) 0.120(5) Uani 1 1 d . U . . .
H26 H 0.439116 0.100669 0.051808 0.144 Uiso 1 1 calc R U . . .
C33 C 0.2957(5) -0.1751(7) 0.0732(2) 0.095(4) Uani 1 1 d . . . . .
H33A H 0.345957 -0.181905 0.074678 0.114 Uiso 1 1 calc R U . . .
H33B H 0.277169 -0.231787 0.079172 0.114 Uiso 1 1 calc R U . . .
C13 C 0.2967(6) 0.4153(9) 0.1445(4) 0.122(5) Uani 1 1 d . . . . .
C30 C 0.3678(7) 0.0467(10) -0.0432(3) 0.135(6) Uani 1 1 d . . . . .
H30 H 0.326210 0.021687 -0.059314 0.163 Uiso 1 1 calc R U . . .
C18 C 0.3414(8) 0.4749(10) 0.1338(7) 0.207(10) Uani 1 1 d . . . . .
H18 H 0.378359 0.454506 0.122439 0.249 Uiso 1 1 calc R U . . .
C29 C 0.4167(8) 0.0714(10) -0.0626(4) 0.125(5) Uani 1 1 d . U . . .
H29 H 0.412350 0.059702 -0.091424 0.150 Uiso 1 1 calc R U . . .
C5 C 0.3618(6) 0.1890(7) 0.1360(3) 0.076(3) Uani 1 1 d . . . . .
C44 C 0.0858(8) -0.1843(12) 0.1087(3) 0.142(6) Uani 1 1 d . U . . .
H44 H 0.061932 -0.237860 0.106147 0.171 Uiso 1 1 calc R U . . .
C4 C 0.3605(7) 0.2751(8) 0.1485(4) 0.093(3) Uani 1 1 d . . . . .
C15 C 0.2406(7) 0.5333(10) 0.1710(5) 0.134(5) Uani 1 1 d . . . . .
H15 H 0.204400 0.553765 0.182895 0.161 Uiso 1 1 calc R U . . .
O3 O 0.4969(6) 0.7778(10) 0.1175(4) 0.210(6) Uani 1 1 d . . . . .
C22 C 0.7310(7) 0.1851(16) 0.2751(6) 0.156(8) Uani 1 1 d . . . . .
H22 H 0.775451 0.199522 0.292083 0.187 Uiso 1 1 calc R U . . .
C43 C 0.0510(8) -0.1072(14) 0.1105(4) 0.139(6) Uani 1 1 d . U . . .
H43 H 0.003048 -0.109098 0.110594 0.167 Uiso 1 1 calc R U . . .
C41 C 0.1536(5) -0.0242(10) 0.1117(3) 0.122(5) Uani 1 1 d . . . . .
H41 H 0.175971 0.030002 0.111700 0.147 Uiso 1 1 calc R U . . .
C49 C 0.1014(8) 0.1512(13) -0.0289(4) 0.143(7) Uani 1 1 d . . . . .
H49 H 0.057180 0.176395 -0.040236 0.172 Uiso 1 1 calc R U . . .
C11 C 0.4189(7) 0.3042(8) 0.1771(4) 0.103(4) Uani 1 1 d . . . . .
H11 H 0.417832 0.362214 0.186275 0.124 Uiso 1 1 calc R U . . .
O4 O 0.5552(10) 0.6822(7) 0.1648(4) 0.263(9) Uani 1 1 d . . . . .
C47 C 0.1694(7) 0.0334(10) 0.0027(5) 0.164(8) Uani 1 1 d . . . . .
H47 H 0.168889 -0.023674 0.013105 0.197 Uiso 1 1 calc R U . . .
C23 C 0.7024(9) 0.2327(12) 0.2427(7) 0.164(7) Uani 1 1 d . U . . .
H23 H 0.725073 0.283974 0.237391 0.196 Uiso 1 1 calc R U . . .
C51 C 0.2279(7) 0.1516(9) -0.0162(4) 0.135(5) Uani 1 1 d D U . . .
H51 H 0.269905 0.179834 -0.017636 0.162 Uiso 1 1 calc R U . . .
C50 C 0.1639(8) 0.1926(11) -0.0313(4) 0.139(5) Uani 1 1 d . U . . .
H50 H 0.162448 0.248628 -0.043187 0.167 Uiso 1 1 calc R U . . .
C14 C 0.2433(6) 0.4457(8) 0.1634(4) 0.107(4) Uani 1 1 d . . . . .
H14 H 0.210641 0.407109 0.170561 0.128 Uiso 1 1 calc R U . . .
C28 C 0.4758(8) 0.1159(11) -0.0385(5) 0.149(5) Uani 1 1 d . U . . .
H28 H 0.509562 0.137976 -0.051995 0.179 Uiso 1 1 calc R U . . .
C17 C 0.3348(9) 0.5619(10) 0.1387(7) 0.197(9) Uani 1 1 d . . . . .
H17 H 0.361255 0.601233 0.126643 0.237 Uiso 1 1 calc R U . . .
C27 C 0.4847(8) 0.1274(12) 0.0036(5) 0.170(8) Uani 1 1 d . . . . .
H27 H 0.524412 0.156314 0.019659 0.204 Uiso 1 1 calc R U . . .
C48 C 0.1080(7) 0.0751(13) -0.0099(6) 0.201(10) Uani 1 1 d . . . . .
H48 H 0.067532 0.048563 -0.004911 0.242 Uiso 1 1 calc R U . . .
C16 C 0.2870(9) 0.5930(9) 0.1624(7) 0.205(10) Uani 1 1 d . . . . .
H16 H 0.287457 0.651183 0.171469 0.246 Uiso 1 1 calc R U . . .
O5 O 0.500000 0.4669(8) 0.250000 0.151(5) Uani 1 2 d S T P . .
C34 C 0.3258(4) -0.1441(7) 0.1633(2) 0.073(3) Uani 1 1 d . . . . .
C39 C 0.3085(5) -0.1157(8) 0.1990(3) 0.101(4) Uani 1 1 d . . . . .
H39 H 0.271791 -0.075371 0.197196 0.122 Uiso 1 1 calc R U . . .
C37 C 0.3991(5) -0.1993(9) 0.2401(3) 0.102(4) Uani 1 1 d . . . . .
H37 H 0.424943 -0.217106 0.266930 0.123 Uiso 1 1 calc R U . . .
C38 C 0.3445(5) -0.1460(9) 0.2375(3) 0.101(4) Uani 1 1 d . . . . .
H38 H 0.330824 -0.129223 0.262140 0.121 Uiso 1 1 calc R U . . .
C35 C 0.3822(5) -0.2008(7) 0.1667(3) 0.089(3) Uani 1 1 d . . . . .
H35 H 0.395276 -0.220096 0.142256 0.107 Uiso 1 1 calc R U . . .
C53 C 0.6104(8) 0.4604(10) 0.2280(5) 0.155(6) Uani 1 1 d . . . . .
H53A H 0.644712 0.497453 0.219499 0.232 Uiso 1 1 calc R U . . .
H53B H 0.632918 0.428031 0.253145 0.232 Uiso 1 1 calc R U . . .
H53C H 0.590887 0.419990 0.205367 0.232 Uiso 1 1 calc R U . . .
C36 C 0.4184(6) -0.2284(9) 0.2056(3) 0.119(4) Uani 1 1 d . . . . .
H36 H 0.456363 -0.267102 0.208174 0.143 Uiso 1 1 calc R U . . .
O6 O 0.4255(8) 0.6498(14) 0.0591(6) 0.305(8) Uani 1 1 d D U . . .
H6 H 0.447246 0.683686 0.077486 0.457 Uiso 1 1 calc R U . . .
C52 C 0.5517(13) 0.5165(11) 0.2375(7) 0.229(11) Uani 1 1 d . . . . .
H52A H 0.571848 0.558037 0.259909 0.275 Uiso 1 1 calc R U . . .
H52B H 0.529819 0.549997 0.212135 0.275 Uiso 1 1 calc R U . . .
C54 C 0.4552(10) 0.6543(14) 0.0217(6) 0.214(9) Uani 1 1 d D U . . .
H54A H 0.465203 0.714555 0.016248 0.320 Uiso 1 1 calc R U . . .
H54B H 0.421689 0.630793 -0.002582 0.320 Uiso 1 1 calc R U . . .
H54C H 0.498216 0.620625 0.026725 0.320 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.221(4) . ?
Cu1 P2 2.226(2) . ?
Cu1 N1 2.057(7) . ?
Cu1 N2 2.057(10) . ?
P1 C40 1.836(12) . ?
P1 C33 1.867(8) . ?
P1 C34 1.837(8) . ?
P2 C25 1.808(13) . ?
P2 C31 1.817(14) . ?
P2 C46 1.833(10) . ?
Cl1 O1 1.420(8) . ?
Cl1 O2 1.424(11) . ?
Cl1 O3 1.461(12) . ?
Cl1 O4 1.331(12) . ?
N1 C10 1.352(10) . ?
N1 C6 1.342(12) . ?
N2 C1 1.350(11) . ?
N2 C5 1.307(13) . ?
C40 C45 1.419(16) . ?
C40 C41 1.363(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(14) . ?
C20 C21 1.352(14) . ?
C10 H10 0.9500 . ?
C10 C9 1.373(12) . ?
N3 C31 1.474(15) . ?
N3 C32 1.439(14) . ?
N3 C33 1.452(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(12) . ?
C25 C26 1.345(17) . ?
C25 C30 1.405(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(17) . ?
C19 C8 1.465(13) . ?
C19 C24 1.363(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(17) . ?
C8 C7 1.444(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C6 C7 1.394(14) . ?
C6 C5 1.466(13) . ?
C46 C47 1.313(19) . ?
C46 C51 1.430(9) . ?
C7 C12 1.443(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.39(2) . ?
C32 C32 1.578(17) 7_545 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.38(2) . ?
C42 C41 1.400(17) . ?
C45 H45 0.9500 . ?
C45 C44 1.416(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(2) . ?
C3 C13 1.458(17) . ?
C3 C4 1.381(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C13 C18 1.382(17) . ?
C13 C14 1.429(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.338(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.369(18) . ?
C29 H29 0.9500 . ?
C29 C28 1.426(19) . ?
C5 C4 1.399(14) . ?
C44 H44 0.9500 . ?
C44 C43 1.389(19) . ?
C4 C11 1.384(15) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(15) . ?
C15 C16 1.379(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.31(2) . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.41(2) . ?
C49 C48 1.33(2) . ?
C11 H11 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.353(15) . ?
C23 H23 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.401(15) . ?
C50 H50 0.9500 . ?
C14 H14 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.366(17) . ?
C17 H17 0.9500 . ?
C17 C16 1.444(19) . ?
C27 H27 0.9500 . ?
C48 H48 0.9500 . ?
C16 H16 0.9500 . ?
O5 C52 1.418(18) 2_655 ?
O5 C52 1.418(18) . ?
C34 C39 1.370(11) . ?
C34 C35 1.405(12) . ?
C39 H39 0.9500 . ?
C39 C38 1.382(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.348(15) . ?
C37 C36 1.358(15) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.54(2) . ?
C36 H36 0.9500 . ?
O6 H6 0.8400 . ?
O6 C54 1.484(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
P1 Cu1 P2 102.40(13) . . ?
N1 Cu1 P1 111.8(2) . . ?
N1 Cu1 P2 123.2(2) . . ?
N1 Cu1 N2 81.4(3) . . ?
N2 Cu1 P1 129.1(3) . . ?
N2 Cu1 P2 110.3(2) . . ?
C40 P1 Cu1 118.1(5) . . ?
C40 P1 C33 104.8(5) . . ?
C40 P1 C34 105.0(5) . . ?
C33 P1 Cu1 106.2(4) . . ?
C34 P1 Cu1 117.1(3) . . ?
C34 P1 C33 104.1(4) . . ?
C25 P2 Cu1 122.9(4) . . ?
C25 P2 C31 100.8(6) . . ?
C25 P2 C46 105.5(5) . . ?
C31 P2 Cu1 112.2(4) . . ?
C31 P2 C46 103.9(5) . . ?
C46 P2 Cu1 109.6(3) . . ?
O1 Cl1 O2 115.3(7) . . ?
O1 Cl1 O3 105.5(6) . . ?
O2 Cl1 O3 100.2(8) . . ?
O4 Cl1 O1 112.9(9) . . ?
O4 Cl1 O2 113.5(7) . . ?
O4 Cl1 O3 108.0(10) . . ?
C10 N1 Cu1 128.7(7) . . ?
C6 N1 Cu1 112.1(6) . . ?
C6 N1 C10 118.9(8) . . ?
C1 N2 Cu1 129.2(9) . . ?
C5 N2 Cu1 111.5(6) . . ?
C5 N2 C1 119.2(11) . . ?
C45 C40 P1 118.2(9) . . ?
C41 C40 P1 120.1(11) . . ?
C41 C40 C45 121.7(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(12) . . ?
N1 C10 H10 119.3 . . ?
N1 C10 C9 121.5(9) . . ?
C9 C10 H10 119.3 . . ?
C32 N3 C31 112.8(8) . . ?
C32 N3 C33 112.5(10) . . ?
C33 N3 C31 114.3(9) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(8) . . ?
C8 C9 H9 119.2 . . ?
C26 C25 P2 118.3(9) . . ?
C26 C25 C30 118.2(13) . . ?
C30 C25 P2 123.5(12) . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.9(12) . . ?
C2 C1 H1 119.1 . . ?
C20 C19 C8 121.3(11) . . ?
C24 C19 C20 118.3(11) . . ?
C24 C19 C8 120.2(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 H2 120.3 . . ?
C9 C8 C19 119.3(8) . . ?
C9 C8 C7 117.4(9) . . ?
C7 C8 C19 123.3(10) . . ?
P2 C31 H31A 108.9 . . ?
P2 C31 H31B 108.9 . . ?
N3 C31 P2 113.4(7) . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N1 C6 C7 122.9(9) . . ?
N1 C6 C5 115.6(11) . . ?
C7 C6 C5 121.5(11) . . ?
C47 C46 P2 122.3(11) . . ?
C47 C46 C51 116.3(11) . . ?
C51 C46 P2 120.8(10) . . ?
C8 C7 C12 124.2(11) . . ?
C6 C7 C8 117.6(10) . . ?
C6 C7 C12 118.1(10) . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.6(14) . . ?
C23 C24 H24 119.7 . . ?
N3 C32 C32 113.7(11) . 7_545 ?
N3 C32 H32A 108.8 . . ?
N3 C32 H32B 108.8 . . ?
C32 C32 H32A 108.8 7_545 . ?
C32 C32 H32B 108.8 7_545 . ?
H32A C32 H32B 107.7 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.1(14) . . ?
C41 C42 H42 120.4 . . ?
C40 C45 H45 120.8 . . ?
C44 C45 C40 118.5(13) . . ?
C44 C45 H45 120.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(14) . . ?
C22 C21 H21 119.7 . . ?
C2 C3 C13 118.1(12) . . ?
C2 C3 C4 118.2(13) . . ?
C4 C3 C13 123.6(15) . . ?
C7 C12 H12 121.3 . . ?
C11 C12 C7 117.4(11) . . ?
C11 C12 H12 121.3 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.2(13) . . ?
C27 C26 H26 118.9 . . ?
P1 C33 H33A 109.7 . . ?
P1 C33 H33B 109.7 . . ?
N3 C33 P1 109.9(6) . . ?
N3 C33 H33A 109.7 . . ?
N3 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C18 C13 C3 122.2(11) . . ?
C18 C13 C14 118.4(12) . . ?
C14 C13 C3 119.3(11) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(15) . . ?
C29 C30 H30 118.7 . . ?
C13 C18 H18 118.5 . . ?
C17 C18 C13 122.9(12) . . ?
C17 C18 H18 118.6 . . ?
C30 C29 H29 121.1 . . ?
C30 C29 C28 117.8(14) . . ?
C28 C29 H29 121.1 . . ?
N2 C5 C6 118.9(10) . . ?
N2 C5 C4 121.0(10) . . ?
C4 C5 C6 119.9(12) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 C45 118.1(16) . . ?
C43 C44 H44 120.9 . . ?
C3 C4 C5 120.2(13) . . ?
C3 C4 C11 123.2(13) . . ?
C11 C4 C5 116.2(11) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C16 C15 C14 124.5(11) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(15) . . ?
C23 C22 H22 120.5 . . ?
C42 C43 C44 122.6(16) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 H43 118.7 . . ?
C40 C41 C42 119.8(15) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C50 C49 H49 122.0 . . ?
C48 C49 H49 122.0 . . ?
C48 C49 C50 116.0(12) . . ?
C12 C11 H11 116.6 . . ?
C4 C11 C12 126.8(12) . . ?
C4 C11 H11 116.6 . . ?
C46 C47 H47 118.1 . . ?
C46 C47 C48 123.9(18) . . ?
C48 C47 H47 118.1 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.3(19) . . ?
C22 C23 H23 119.3 . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.5(12) . . ?
C50 C51 H51 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(14) . . ?
C51 C50 H50 119.8 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.7(11) . . ?
C15 C14 H14 121.1 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(16) . . ?
C27 C28 H28 119.4 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.1(13) . . ?
C16 C17 H17 120.4 . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.8(17) . . ?
C28 C27 H27 121.1 . . ?
C49 C48 C47 123(2) . . ?
C49 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C15 C16 C17 116.1(14) . . ?
C15 C16 H16 122.0 . . ?
C17 C16 H16 122.0 . . ?
C52 O5 C52 114.2(19) 2_655 . ?
C39 C34 P1 118.8(8) . . ?
C39 C34 C35 119.2(8) . . ?
C35 C34 P1 121.3(6) . . ?
C34 C39 H39 120.1 . . ?
C34 C39 C38 119.8(10) . . ?
C38 C39 H39 120.1 . . ?
C38 C37 H37 119.0 . . ?
C38 C37 C36 122.0(10) . . ?
C36 C37 H37 119.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(10) . . ?
C37 C38 H38 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(9) . . ?
C36 C35 H35 120.1 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C37 C36 C35 119.1(11) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C54 O6 H6 109.5 . . ?
O5 C52 C53 112.5(13) . . ?
O5 C52 H52A 109.1 . . ?
O5 C52 H52B 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C40 C45 163.4(7) . . . . ?
Cu1 P1 C40 C41 -18.3(9) . . . . ?
Cu1 P1 C33 N3 -59.6(9) . . . . ?
Cu1 P1 C34 C39 82.9(9) . . . . ?
Cu1 P1 C34 C35 -87.8(9) . . . . ?
Cu1 P2 C25 C26 -1.1(10) . . . . ?
Cu1 P2 C25 C30 177.7(7) . . . . ?
Cu1 P2 C31 N3 40.8(7) . . . . ?
Cu1 P2 C46 C47 -69.4(11) . . . . ?
Cu1 P2 C46 C51 100.8(8) . . . . ?
Cu1 N1 C10 C9 -176.2(6) . . . . ?
Cu1 N1 C6 C7 178.6(7) . . . . ?
Cu1 N1 C6 C5 -1.3(10) . . . . ?
Cu1 N2 C1 C2 -176.2(8) . . . . ?
Cu1 N2 C5 C6 -7.4(10) . . . . ?
Cu1 N2 C5 C4 176.4(7) . . . . ?
P1 C40 C45 C44 -179.1(7) . . . . ?
P1 C40 C41 C42 -177.1(9) . . . . ?
P1 C34 C39 C38 -173.8(8) . . . . ?
P1 C34 C35 C36 172.0(9) . . . . ?
P2 C25 C26 C27 -179.9(10) . . . . ?
P2 C25 C30 C29 -176.0(10) . . . . ?
P2 C46 C47 C48 168.0(12) . . . . ?
P2 C46 C51 C50 -171.7(9) . . . . ?
N1 C10 C9 C8 -0.1(13) . . . . ?
N1 C6 C7 C8 -2.8(14) . . . . ?
N1 C6 C7 C12 -179.4(9) . . . . ?
N1 C6 C5 N2 6.1(13) . . . . ?
N1 C6 C5 C4 -177.7(8) . . . . ?
N2 C1 C2 C3 1.8(18) . . . . ?
N2 C5 C4 C3 -0.7(15) . . . . ?
N2 C5 C4 C11 172.8(9) . . . . ?
C40 P1 C33 N3 66.1(10) . . . . ?
C40 P1 C34 C39 -50.3(10) . . . . ?
C40 P1 C34 C35 139.0(9) . . . . ?
C40 C45 C44 C43 -4.5(16) . . . . ?
C20 C19 C8 C9 -48.5(12) . . . . ?
C20 C19 C8 C7 132.5(10) . . . . ?
C20 C19 C24 C23 -1.7(17) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C10 N1 C6 C7 3.6(13) . . . . ?
C10 N1 C6 C5 -176.3(7) . . . . ?
C10 C9 C8 C19 -178.2(8) . . . . ?
C10 C9 C8 C7 0.9(13) . . . . ?
C9 C8 C7 C6 0.5(13) . . . . ?
C9 C8 C7 C12 176.9(9) . . . . ?
C25 P2 C31 N3 173.3(6) . . . . ?
C25 P2 C46 C47 156.4(10) . . . . ?
C25 P2 C46 C51 -33.5(10) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C25 C30 C29 C28 -5.7(19) . . . . ?
C1 N2 C5 C6 176.2(8) . . . . ?
C1 N2 C5 C4 0.0(14) . . . . ?
C1 C2 C3 C13 174.6(9) . . . . ?
C1 C2 C3 C4 -2.4(18) . . . . ?
C19 C20 C21 C22 -2.6(17) . . . . ?
C19 C8 C7 C6 179.6(9) . . . . ?
C19 C8 C7 C12 -4.1(14) . . . . ?
C19 C24 C23 C22 3(2) . . . . ?
C2 C3 C13 C18 -122.3(17) . . . . ?
C2 C3 C13 C14 55.2(18) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
C2 C3 C4 C11 -171.1(12) . . . . ?
C8 C19 C24 C23 -176.7(11) . . . . ?
C8 C7 C12 C11 -178.6(9) . . . . ?
C31 P2 C25 C26 -126.7(9) . . . . ?
C31 P2 C25 C30 52.1(9) . . . . ?
C31 P2 C46 C47 50.8(11) . . . . ?
C31 P2 C46 C51 -139.1(9) . . . . ?
C31 N3 C32 C32 63.0(14) . . . 7_545 ?
C31 N3 C33 P1 91.2(9) . . . . ?
C6 N1 C10 C9 -2.1(12) . . . . ?
C6 C7 C12 C11 -2.3(14) . . . . ?
C6 C5 C4 C3 -176.9(9) . . . . ?
C6 C5 C4 C11 -3.4(14) . . . . ?
C46 P2 C25 C26 125.4(9) . . . . ?
C46 P2 C25 C30 -55.8(10) . . . . ?
C46 P2 C31 N3 -77.6(7) . . . . ?
C46 C47 C48 C49 7(3) . . . . ?
C46 C51 C50 C49 0.5(19) . . . . ?
C7 C6 C5 N2 -173.9(9) . . . . ?
C7 C6 C5 C4 2.4(14) . . . . ?
C7 C12 C11 C4 1.2(17) . . . . ?
C24 C19 C8 C9 126.3(11) . . . . ?
C24 C19 C8 C7 -52.7(13) . . . . ?
C32 N3 C31 P2 150.8(6) . . . . ?
C32 N3 C33 P1 -138.4(8) . . . . ?
C45 C40 C41 C42 1.1(16) . . . . ?
C45 C44 C43 C42 3(2) . . . . ?
C21 C20 C19 C8 176.4(9) . . . . ?
C21 C20 C19 C24 1.5(15) . . . . ?
C21 C22 C23 C24 -4(3) . . . . ?
C3 C13 C18 C17 174.5(18) . . . . ?
C3 C13 C14 C15 -179.4(13) . . . . ?
C3 C4 C11 C12 175.0(10) . . . . ?
C26 C25 C30 C29 2.8(18) . . . . ?
C33 P1 C40 C45 45.5(9) . . . . ?
C33 P1 C40 C41 -136.2(8) . . . . ?
C33 P1 C34 C39 -160.2(9) . . . . ?
C33 P1 C34 C35 29.0(10) . . . . ?
C33 N3 C31 P2 -78.9(8) . . . . ?
C33 N3 C32 C32 -68.2(15) . . . 7_545 ?
C13 C3 C4 C5 -174.9(10) . . . . ?
C13 C3 C4 C11 12.0(17) . . . . ?
C13 C18 C17 C16 11(3) . . . . ?
C30 C25 C26 C27 1.3(18) . . . . ?
C30 C29 C28 C27 5(2) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
C18 C17 C16 C15 -13(3) . . . . ?
C29 C28 C27 C26 -1(2) . . . . ?
C5 N2 C1 C2 -0.5(15) . . . . ?
C5 C6 C7 C8 177.1(8) . . . . ?
C5 C6 C7 C12 0.5(14) . . . . ?
C5 C4 C11 C12 1.6(17) . . . . ?
C4 C3 C13 C18 55(2) . . . . ?
C4 C3 C13 C14 -127.9(13) . . . . ?
C43 C42 C41 C40 -2.8(19) . . . . ?
C41 C40 C45 C44 2.6(15) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C47 C46 C51 C50 -1.0(17) . . . . ?
C51 C46 C47 C48 -3(2) . . . . ?
C50 C49 C48 C47 -7(2) . . . . ?
C14 C13 C18 C17 -3(3) . . . . ?
C14 C15 C16 C17 9(3) . . . . ?
C48 C49 C50 C51 3(2) . . . . ?
C16 C15 C14 C13 -2(2) . . . . ?
C34 P1 C40 C45 -63.9(8) . . . . ?
C34 P1 C40 C41 114.4(9) . . . . ?
C34 P1 C33 N3 176.2(8) . . . . ?
C34 C39 C38 C37 3.9(17) . . . . ?
C34 C35 C36 C37 -0.6(19) . . . . ?
C39 C34 C35 C36 1.2(16) . . . . ?
C38 C37 C36 C35 2(2) . . . . ?
C35 C34 C39 C38 -2.8(16) . . . . ?
C36 C37 C38 C39 -3.3(18) . . . . ?
C52 O5 C52 C53 175(2) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_1064
_database_code_depnum_ccdc_archive 'CCDC 1969927'
loop_
_audit_author_name
_audit_author_address
'Xun Pan'
;Capital normal university
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C106 H84 Cu2 N6 P4, 2(Cl O4), 3(C H2 Cl2)'
_chemical_formula_sum            'C109 Cl8 Cu2 H90 N6 O8 P4 '
_chemical_formula_weight         2146.52
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   13.6176(3)
_cell_length_b                   13.86960(18)
_cell_length_c                   16.3807(2)
_cell_angle_alpha                71.4901(12)
_cell_angle_beta                 65.5328(15)
_cell_angle_gamma                64.5233(15)
_cell_volume                     2505.36(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8676
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      73.6620
_cell_measurement_theta_min      5.5620
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1102.317
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.9949
_diffrn_reflns_Laue_measured_fraction_max 0.9647
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29293
_diffrn_reflns_point_group_measured_fraction_full 0.9949
_diffrn_reflns_point_group_measured_fraction_max 0.9647
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.03
_diffrn_reflns_theta_min         3.80
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9647
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00  90.00  222
  2  ω    -13.00  42.00   0.50    0.50    --    0.00  19.00-120.00  110
  3  ω    -72.00 -46.00   0.50    0.50    --    0.00 -57.00   0.00   52
  4  ω     41.00  67.00   0.50    0.50    --    0.00  77.00-120.00   52
  5  ω    -17.00  64.00   0.50    0.50    --    0.00  19.00 -30.00  162
  6  ω    -43.00  22.00   0.50    0.50    --    0.00 -57.00   0.00  130
  7  ω     22.00  67.00   0.50    1.50    --   94.60 -82.00 -30.00   90
  8  ω      6.00 118.00   0.50    1.50    --   94.60 -15.00-180.00  224
  9  ω     74.00 126.00   0.50    1.50    --   94.60 -82.00 -90.00  104
 10  ω    128.00 162.00   0.50    1.50    --   94.60  30.00-120.00   68
 11  ω     46.00 126.00   0.50    1.50    --   94.60 -82.00  30.00  160
 12  ω     64.00  99.00   0.50    1.50    --   94.60 -82.00 150.00   70
 13  ω      8.00 126.00   0.50    1.50    --   94.60 -82.00-180.00  236
 14  ω      5.00 112.00   0.50    1.50    --   94.60 -15.00 -60.00  214
 15  ω      7.00 118.00   0.50    1.50    --   94.60 -15.00  60.00  222
 16  ω      5.00 126.00   0.50    1.50    --   94.60 -82.00-120.00  242
 17  ω     22.00 107.00   0.50    1.50    --   94.60 -61.00  30.00  170
 18  ω     53.00  79.00   0.50    1.50    --   94.60 -61.00-180.00   52
 19  ω     84.00 109.00   0.50    1.50    --   94.60 -82.00 -30.00   50
 20  ω     86.00 125.00   0.50    1.50    --   94.60 -82.00  90.00   78
 21  ω     81.00 107.00   0.50    1.50    --   94.60  30.00-120.00   52
 22  ω     19.00  69.00   0.50    1.50    --   94.60 -45.00  90.00  100
 23  ω     29.00  69.00   0.50    1.50    --   94.60 -82.00 -90.00   80
 24  ω     25.00 105.00   0.50    1.50    --   94.60 -30.00 -90.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9057
_reflns_number_total             9828
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.7421
_refine_diff_density_min         -0.7716
_refine_diff_density_rms         0.0628
_refine_ls_d_res_high            0.8019
_refine_ls_d_res_low             11.6290
_refine_ls_goodness_of_fit_ref   1.0324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.0293
_refine_ls_shift/su_max          0.0029
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+1.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1067
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-O2 \\sim Cl1a-O2a
 with sigma of 0.02
 Cl1-O4 \\sim Cl1a-O4a
 with sigma of 0.02
 Cl1-O3 \\sim Cl1a-O3a
 with sigma of 0.02
 Cl1-O1 \\sim Cl1a-O1a
 with sigma of 0.02
 O2-O4 \\sim O2a-O4a
 with sigma of 0.04
 O2-O3 \\sim O2a-O3a
 with sigma of 0.04
 O2-O1 \\sim O2a-O1a
 with sigma of 0.04
 O4-O3 \\sim O4a-O3a
 with sigma of 0.04
 O4-O1 \\sim O4a-O1a
 with sigma of 0.04
 O3-O1 \\sim O3a-O1a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Cl1, O2, O4, O3, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, Cl1, O2, O4, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1a, O2a, O4a, O3a, O1a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(Cl1a)=Sof(O2a)=Sof(O4a)=Sof(O3a)=Sof(O1a)=1-FVAR(1)
 Sof(Cl1)=Sof(O2)=Sof(O4)=Sof(O3)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C25(H25a,H25b)
5.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C12(H12), C53(H53), C6(H6), C37(H37), C11(H11), C33(H33), C1(H1),
 C2(H2), C14(H14), C7(H7), C27(H27), C50(H50), C44(H44), C18(H18), C15(H15),
 C40(H40), C20(H20), C43(H43), C36(H36), C28(H28), C42(H42), C46(H46), C35(H35),
  C16(H16), C17(H17), C34(H34), C49(H49), C24(H24), C41(H41), C48(H48),
 C30(H30), C23(H23), C31(H31), C29(H29), C47(H47), C21(H21), C22(H22)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cu1 Cu 0.66941(2) 0.498402(19) 0.711484(16) 0.02152(7) Uani 1.000000 . . .
P1 P 0.48326(4) 0.58769(3) 0.71993(3) 0.02096(10) Uani 1.000000 . . .
P2 P 0.71515(4) 0.61643(3) 0.74018(3) 0.02114(10) Uani 1.000000 . . .
Cl1 Cl 0.3678(8) 1.0121(9) 0.7660(9) 0.0383(18) Uani 0.223(13) D U 1
N1 N 0.74590(13) 0.42077(12) 0.60034(10) 0.0227(3) Uani 1.000000 . . .
N2 N 0.70151(13) 0.34130(12) 0.77761(10) 0.0221(3) Uani 1.000000 . . .
N3 N 0.48290(13) 0.67419(12) 0.85207(10) 0.0227(3) Uani 1.000000 . . .
C5 C 0.76200(14) 0.31257(14) 0.62526(11) 0.0207(3) Uani 1.000000 . . .
O2 O 0.3742(19) 0.9413(15) 0.8562(13) 0.045(3) Uani 0.223(13) D U 1
C52 C 0.42808(15) 0.51860(15) 0.95268(12) 0.0240(3) Uani 1.000000 . . .
H52 H 0.37834(15) 0.53014(15) 0.92086(12) 0.0288(4) Uiso 1.000000 R . .
C51 C 0.49255(15) 0.58626(14) 0.92397(11) 0.0223(3) Uani 1.000000 . . .
C9 C 0.73469(14) 0.27058(14) 0.72160(11) 0.0209(3) Uani 1.000000 . . .
C32 C 0.38108(16) 0.51861(15) 0.75326(11) 0.0244(4) Uani 1.000000 . . .
C4 C 0.80129(15) 0.24371(14) 0.56262(12) 0.0222(3) Uani 1.000000 . . .
C38 C 0.57796(15) 0.71467(14) 0.80393(12) 0.0236(3) Uani 1.000000 . . .
H38a H 0.59363(15) 0.73568(14) 0.84847(12) 0.0283(4) Uiso 1.000000 R . .
H38b H 0.55408(15) 0.78090(14) 0.76025(12) 0.0283(4) Uiso 1.000000 R . .
C12 C 0.67777(16) 0.30355(15) 0.86672(12) 0.0259(4) Uani 1.000000 . . .
H12 H 0.65939(16) 0.35081(15) 0.90612(12) 0.0310(4) Uiso 1.000000 R . .
C25 C 0.41367(15) 0.68896(14) 0.79880(12) 0.0239(3) Uani 1.000000 . . .
H25a H 0.39899(15) 0.76290(14) 0.76250(12) 0.0287(4) Uiso 1.000000 R . .
H25b H 0.33852(15) 0.68286(14) 0.84054(12) 0.0287(4) Uiso 1.000000 R . .
C53 C 0.56491(15) 0.56485(15) 0.97353(12) 0.0241(4) Uani 1.000000 . . .
H53 H 0.61031(15) 0.60882(15) 0.95596(12) 0.0290(4) Uiso 1.000000 R . .
C39 C 0.80395(15) 0.56447(15) 0.81361(12) 0.0249(4) Uani 1.000000 . . .
C13 C 0.87005(16) 0.22463(15) 0.39580(12) 0.0250(4) Uani 1.000000 . . .
C10 C 0.70583(16) 0.12640(15) 0.84957(12) 0.0267(4) Uani 1.000000 . . .
C6 C 0.81567(16) 0.13118(14) 0.59729(12) 0.0260(4) Uani 1.000000 . . .
H6 H 0.84793(16) 0.08246(14) 0.55571(12) 0.0311(4) Uiso 1.000000 R . .
C8 C 0.74060(15) 0.16170(14) 0.75374(12) 0.0237(3) Uani 1.000000 . . .
C37 C 0.26327(17) 0.57513(17) 0.76822(13) 0.0306(4) Uani 1.000000 . . .
H37 H 0.23431(17) 0.65204(17) 0.76004(13) 0.0367(5) Uiso 1.000000 R . .
C3 C 0.82649(15) 0.28955(15) 0.46859(12) 0.0237(3) Uani 1.000000 . . .
C11 C 0.67866(17) 0.19803(15) 0.90474(12) 0.0285(4) Uani 1.000000 . . .
H11 H 0.66056(17) 0.17516(15) 0.96874(12) 0.0342(5) Uiso 1.000000 R . .
C33 C 0.42150(17) 0.40608(16) 0.76546(13) 0.0292(4) Uani 1.000000 . . .
H33 H 0.50111(17) 0.36702(16) 0.75623(13) 0.0350(5) Uiso 1.000000 R . .
C26 C 0.47825(16) 0.66740(15) 0.60815(12) 0.0259(4) Uani 1.000000 . . .
C45 C 0.78194(16) 0.70612(15) 0.64637(12) 0.0265(4) Uani 1.000000 . . .
O4 O 0.3239(9) 1.1220(12) 0.7811(12) 0.034(2) Uani 0.223(13) D U 1
C1 C 0.76817(16) 0.46182(15) 0.51243(12) 0.0259(4) Uani 1.000000 . . .
H1 H 0.75598(16) 0.53717(15) 0.49416(12) 0.0311(4) Uiso 1.000000 R . .
C2 C 0.80883(17) 0.39924(15) 0.44527(12) 0.0273(4) Uani 1.000000 . . .
H2 H 0.82443(17) 0.43246(15) 0.38307(12) 0.0327(5) Uiso 1.000000 R . .
C19 C 0.69128(18) 0.01947(15) 0.89204(12) 0.0311(4) Uani 1.000000 . . .
C14 C 0.97000(17) 0.22909(16) 0.32302(13) 0.0299(4) Uani 1.000000 . . .
H14 H 1.01092(17) 0.27047(16) 0.32207(13) 0.0358(5) Uiso 1.000000 R . .
C7 C 0.78429(17) 0.09278(15) 0.68801(12) 0.0270(4) Uani 1.000000 . . .
H7 H 0.79139(17) 0.01860(15) 0.70848(12) 0.0324(4) Uiso 1.000000 R . .
C27 C 0.46287(17) 0.62667(16) 0.54842(13) 0.0302(4) Uani 1.000000 . . .
H27 H 0.44442(17) 0.56242(16) 0.56901(13) 0.0363(5) Uiso 1.000000 R . .
C50 C 0.87725(17) 0.65852(18) 0.57608(14) 0.0334(4) Uani 1.000000 . . .
H50 H 0.90484(17) 0.58232(18) 0.57877(14) 0.0400(5) Uiso 1.000000 R . .
C44 C 0.81882(17) 0.63285(16) 0.85132(14) 0.0301(4) Uani 1.000000 . . .
H44 H 0.79193(17) 0.70902(16) 0.83172(14) 0.0361(5) Uiso 1.000000 R . .
C18 C 0.81104(18) 0.16376(15) 0.39586(13) 0.0294(4) Uani 1.000000 . . .
H18 H 0.74326(18) 0.15992(15) 0.44501(13) 0.0353(5) Uiso 1.000000 R . .
C15 C 1.00965(19) 0.17326(18) 0.25214(14) 0.0371(5) Uani 1.000000 . . .
H15 H 1.07766(19) 0.17644(18) 0.20302(14) 0.0445(6) Uiso 1.000000 R . .
C40 C 0.84960(17) 0.45320(16) 0.83978(14) 0.0324(4) Uani 1.000000 . . .
H40 H 0.84278(17) 0.40583(16) 0.81297(14) 0.0389(5) Uiso 1.000000 R . .
C20 C 0.6153(2) -0.00678(17) 0.87364(14) 0.0367(5) Uani 1.000000 . . .
H20 H 0.5819(2) 0.03851(17) 0.82777(14) 0.0440(6) Uiso 1.000000 R . .
C43 C 0.87233(19) 0.59013(19) 0.91677(15) 0.0382(5) Uani 1.000000 . . .
H43 H 0.88059(19) 0.63708(19) 0.94302(15) 0.0458(6) Uiso 1.000000 R . .
C36 C 0.18897(19) 0.5188(2) 0.79496(14) 0.0379(5) Uani 1.000000 . . .
H36 H 0.10896(19) 0.5573(2) 0.80596(14) 0.0455(6) Uiso 1.000000 R . .
C28 C 0.4743(2) 0.67921(19) 0.45903(14) 0.0393(5) Uani 1.000000 . . .
H28 H 0.4638(2) 0.65044(19) 0.41899(14) 0.0472(6) Uiso 1.000000 R . .
C42 C 0.9141(2) 0.4789(2) 0.94438(16) 0.0430(5) Uani 1.000000 . . .
H42 H 0.9489(2) 0.4498(2) 0.99070(16) 0.0516(6) Uiso 1.000000 R . .
C46 C 0.7426(2) 0.81811(18) 0.64045(16) 0.0394(5) Uani 1.000000 . . .
H46 H 0.6788(2) 0.85178(18) 0.68812(16) 0.0473(6) Uiso 1.000000 R . .
C35 C 0.2308(2) 0.40657(19) 0.80576(14) 0.0389(5) Uani 1.000000 . . .
H35 H 0.1795(2) 0.36852(19) 0.82331(14) 0.0466(6) Uiso 1.000000 R . .
C16 C 0.9504(2) 0.11306(18) 0.25288(15) 0.0414(5) Uani 1.000000 . . .
H16 H 0.9779(2) 0.07480(18) 0.20440(15) 0.0497(6) Uiso 1.000000 R . .
C17 C 0.8507(2) 0.10846(17) 0.32438(15) 0.0379(5) Uani 1.000000 . . .
H17 H 0.8096(2) 0.06769(17) 0.32454(15) 0.0455(6) Uiso 1.000000 R . .
C34 C 0.3470(2) 0.35000(18) 0.79098(14) 0.0363(5) Uani 1.000000 . . .
H34 H 0.3757(2) 0.27315(18) 0.79825(14) 0.0436(6) Uiso 1.000000 R . .
C49 C 0.93174(19) 0.7217(2) 0.50253(15) 0.0429(5) Uani 1.000000 . . .
H49 H 0.99761(19) 0.6884(2) 0.45586(15) 0.0515(6) Uiso 1.000000 R . .
C24 C 0.7421(2) -0.04895(17) 0.95753(14) 0.0406(5) Uani 1.000000 . . .
H24 H 0.7940(2) -0.03174(17) 0.97055(14) 0.0487(6) Uiso 1.000000 R . .
C41 C 0.9050(2) 0.41024(19) 0.90447(17) 0.0426(5) Uani 1.000000 . . .
H41 H 0.9366(2) 0.33394(19) 0.92132(17) 0.0511(6) Uiso 1.000000 R . .
C48 C 0.8909(2) 0.8329(2) 0.49661(16) 0.0467(6) Uani 1.000000 . . .
H48 H 0.9279(2) 0.8760(2) 0.44565(16) 0.0561(7) Uiso 1.000000 R . .
C30 C 0.5162(3) 0.8140(2) 0.48657(16) 0.0520(6) Uani 1.000000 . . .
H30 H 0.5344(3) 0.8785(2) 0.46555(16) 0.0624(8) Uiso 1.000000 R . .
C23 C 0.7164(3) -0.14294(18) 1.00389(15) 0.0509(6) Uani 1.000000 . . .
H23 H 0.7524(3) -0.19087(18) 1.04759(15) 0.0611(8) Uiso 1.000000 R . .
C31 C 0.5055(2) 0.76174(19) 0.57626(14) 0.0400(5) Uani 1.000000 . . .
H31 H 0.5167(2) 0.79049(19) 0.61585(14) 0.0480(6) Uiso 1.000000 R . .
C29 C 0.5007(2) 0.7729(2) 0.42787(15) 0.0491(6) Uani 1.000000 . . .
H29 H 0.5082(2) 0.8087(2) 0.36677(15) 0.0589(7) Uiso 1.000000 R . .
C47 C 0.7963(2) 0.8809(2) 0.56493(18) 0.0486(6) Uani 1.000000 . . .
H47 H 0.7675(2) 0.9574(2) 0.56050(18) 0.0583(7) Uiso 1.000000 R . .
C21 C 0.5884(2) -0.09925(19) 0.92251(16) 0.0467(6) Uani 1.000000 . . .
H21 H 0.5347(2) -0.11587(19) 0.91144(16) 0.0560(7) Uiso 1.000000 R . .
C22 C 0.6393(3) -0.16674(19) 0.98678(16) 0.0533(7) Uani 1.000000 . . .
H22 H 0.6211(3) -0.23022(19) 1.01961(16) 0.0640(8) Uiso 1.000000 R . .
O3 O 0.4706(10) 0.9697(7) 0.7029(7) 0.050(3) Uani 0.223(13) D U 1
O1 O 0.2766(16) 0.9981(12) 0.7500(11) 0.062(4) Uani 0.223(13) D U 1
Cl1a Cl 0.3691(3) 1.0070(3) 0.7765(3) 0.0512(7) Uani 0.777(13) D U 2
O2a O 0.3555(7) 0.9277(5) 0.8567(4) 0.0631(14) Uani 0.777(13) D U 2
O4a O 0.3124(6) 1.1126(4) 0.7961(5) 0.0878(19) Uani 0.777(13) D U 2
O3a O 0.4915(3) 0.9959(4) 0.7332(4) 0.092(2) Uani 0.777(13) D U 2
O1a O 0.3335(7) 0.9950(4) 0.7116(5) 0.0977(18) Uani 0.777(13) D U 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2575(5) . ?
Cu1 P2 2.2130(5) . ?
Cu1 N1 2.0658(15) . ?
Cu1 N2 2.0461(15) . ?
P1 C32 1.8270(18) . ?
P1 C25 1.8796(18) . ?
P1 C26 1.8256(18) . ?
P2 C38 1.8800(18) . ?
P2 C39 1.8256(18) . ?
P2 C45 1.8269(18) . ?
Cl1 O2 1.50(2) . ?
Cl1 O4 1.439(17) . ?
Cl1 O3 1.361(13) . ?
Cl1 O1 1.470(15) . ?
N1 C5 1.367(2) . ?
N1 C1 1.325(2) . ?
N2 C9 1.362(2) . ?
N2 C12 1.334(2) . ?
N3 C51 1.404(2) . ?
N3 C38 1.453(2) . ?
N3 C25 1.447(2) . ?
C5 C9 1.444(2) . ?
C5 C4 1.407(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.400(2) . ?
C52 C53 1.386(3) 2_667 ?
C51 C53 1.406(2) . ?
C9 C8 1.411(2) . ?
C32 C37 1.401(3) . ?
C32 C33 1.390(3) . ?
C4 C6 1.436(2) . ?
C4 C3 1.422(2) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.394(3) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C53 H53 0.9500 . ?
C39 C44 1.401(3) . ?
C39 C40 1.388(3) . ?
C13 C3 1.490(2) . ?
C13 C14 1.400(3) . ?
C13 C18 1.393(3) . ?
C10 C8 1.423(2) . ?
C10 C11 1.385(3) . ?
C10 C19 1.485(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.357(3) . ?
C8 C7 1.436(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.386(3) . ?
C3 C2 1.382(3) . ?
C11 H11 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C26 C27 1.394(3) . ?
C26 C31 1.395(3) . ?
C45 C50 1.398(3) . ?
C45 C46 1.393(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(3) . ?
C2 H2 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C24 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C7 H7 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C34 H34 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(3) . ?
C41 H41 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(3) . ?
C30 C29 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(4) . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
C47 H47 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.373(4) . ?
C22 H22 0.9500 . ?
Cl1a O2a 1.423(6) . ?
Cl1a O4a 1.402(6) . ?
Cl1a O3a 1.474(5) . ?
Cl1a O1a 1.416(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 103.201(18) . . ?
N1 Cu1 P1 106.04(4) . . ?
N1 Cu1 P2 129.35(4) . . ?
N2 Cu1 P1 113.34(4) . . ?
N2 Cu1 P2 122.90(4) . . ?
N2 Cu1 N1 80.78(6) . . ?
C32 P1 Cu1 122.88(6) . . ?
C25 P1 Cu1 109.88(6) . . ?
C25 P1 C32 104.85(8) . . ?
C26 P1 Cu1 108.30(6) . . ?
C26 P1 C32 104.04(8) . . ?
C26 P1 C25 105.57(8) . . ?
C38 P2 Cu1 107.61(6) . . ?
C39 P2 Cu1 117.42(6) . . ?
C39 P2 C38 103.88(8) . . ?
C45 P2 Cu1 120.00(6) . . ?
C45 P2 C38 102.53(8) . . ?
C45 P2 C39 103.35(8) . . ?
O4 Cl1 O2 105.9(14) . . ?
O3 Cl1 O2 106.3(12) . . ?
O3 Cl1 O4 123.0(9) . . ?
O1 Cl1 O2 104.8(11) . . ?
O1 Cl1 O4 106.1(10) . . ?
O1 Cl1 O3 109.4(11) . . ?
C5 N1 Cu1 112.18(11) . . ?
C1 N1 Cu1 129.80(12) . . ?
C1 N1 C5 117.53(15) . . ?
C9 N2 Cu1 112.51(11) . . ?
C12 N2 Cu1 128.93(12) . . ?
C12 N2 C9 117.66(15) . . ?
C38 N3 C51 118.93(14) . . ?
C25 N3 C51 119.12(14) . . ?
C25 N3 C38 115.28(14) . . ?
C9 C5 N1 116.31(15) . . ?
C4 C5 N1 123.40(15) . . ?
C4 C5 C9 120.29(15) . . ?
C51 C52 H52 119.22(10) . . ?
C53 C52 H52 119.22(10) 2_667 . ?
C53 C52 C51 121.56(16) 2_667 . ?
C52 C51 N3 122.47(16) . . ?
C53 C51 N3 120.92(16) . . ?
C53 C51 C52 116.56(16) . . ?
C5 C9 N2 116.79(15) . . ?
C8 C9 N2 123.16(15) . . ?
C8 C9 C5 120.04(15) . . ?
C37 C32 P1 122.21(14) . . ?
C33 C32 P1 118.81(14) . . ?
C33 C32 C37 118.98(17) . . ?
C6 C4 C5 118.10(16) . . ?
C3 C4 C5 117.86(16) . . ?
C3 C4 C6 124.02(16) . . ?
N3 C38 P2 114.99(12) . . ?
H38a C38 P2 108.52(6) . . ?
H38a C38 N3 108.52(9) . . ?
H38b C38 P2 108.52(6) . . ?
H38b C38 N3 108.52(9) . . ?
H38b C38 H38a 107.5 . . ?
H12 C12 N2 118.46(10) . . ?
C11 C12 N2 123.08(17) . . ?
C11 C12 H12 118.46(10) . . ?
N3 C25 P1 113.08(12) . . ?
H25a C25 P1 108.97(6) . . ?
H25a C25 N3 108.97(9) . . ?
H25b C25 P1 108.97(6) . . ?
H25b C25 N3 108.97(9) . . ?
H25b C25 H25a 107.8 . . ?
C51 C53 C52 121.88(16) . 2_667 ?
H53 C53 C52 119.06(10) . 2_667 ?
H53 C53 C51 119.06(10) . . ?
C44 C39 P2 122.28(14) . . ?
C40 C39 P2 118.80(14) . . ?
C40 C39 C44 118.65(17) . . ?
C14 C13 C3 119.10(16) . . ?
C18 C13 C3 121.82(17) . . ?
C18 C13 C14 119.01(17) . . ?
C11 C10 C8 117.83(16) . . ?
C19 C10 C8 122.76(16) . . ?
C19 C10 C11 119.31(16) . . ?
H6 C6 C4 119.20(10) . . ?
C7 C6 C4 121.59(17) . . ?
C7 C6 H6 119.20(11) . . ?
C10 C8 C9 117.71(16) . . ?
C7 C8 C9 118.14(16) . . ?
C7 C8 C10 124.12(16) . . ?
H37 C37 C32 120.00(11) . . ?
C36 C37 C32 119.99(19) . . ?
C36 C37 H37 120.00(13) . . ?
C13 C3 C4 122.83(16) . . ?
C2 C3 C4 117.57(16) . . ?
C2 C3 C13 119.60(16) . . ?
C10 C11 C12 120.24(17) . . ?
H11 C11 C12 119.88(10) . . ?
H11 C11 C10 119.88(11) . . ?
H33 C33 C32 119.57(11) . . ?
C34 C33 C32 120.86(19) . . ?
C34 C33 H33 119.57(13) . . ?
C27 C26 P1 119.93(14) . . ?
C31 C26 P1 120.84(15) . . ?
C31 C26 C27 118.62(18) . . ?
C50 C45 P2 117.33(15) . . ?
C46 C45 P2 124.00(15) . . ?
C46 C45 C50 118.67(18) . . ?
H1 C1 N1 118.50(10) . . ?
C2 C1 N1 123.00(16) . . ?
C2 C1 H1 118.50(10) . . ?
C1 C2 C3 120.62(16) . . ?
H2 C2 C3 119.69(10) . . ?
H2 C2 C1 119.69(10) . . ?
C20 C19 C10 119.31(18) . . ?
C24 C19 C10 120.62(19) . . ?
C24 C19 C20 119.65(19) . . ?
H14 C14 C13 119.85(11) . . ?
C15 C14 C13 120.30(19) . . ?
C15 C14 H14 119.85(13) . . ?
C8 C7 C6 121.50(16) . . ?
H7 C7 C6 119.25(11) . . ?
H7 C7 C8 119.25(10) . . ?
H27 C27 C26 119.71(11) . . ?
C28 C27 C26 120.58(19) . . ?
C28 C27 H27 119.71(13) . . ?
H50 C50 C45 119.78(11) . . ?
C49 C50 C45 120.4(2) . . ?
C49 C50 H50 119.78(14) . . ?
H44 C44 C39 119.83(11) . . ?
C43 C44 C39 120.34(19) . . ?
C43 C44 H44 119.83(13) . . ?
H18 C18 C13 119.75(11) . . ?
C17 C18 C13 120.50(19) . . ?
C17 C18 H18 119.75(13) . . ?
H15 C15 C14 119.90(13) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.90(12) . . ?
H40 C40 C39 119.54(11) . . ?
C41 C40 C39 120.93(19) . . ?
C41 C40 H40 119.54(13) . . ?
H20 C20 C19 120.08(12) . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.08(16) . . ?
H43 C43 C44 119.88(13) . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43 119.88(13) . . ?
H36 C36 C37 119.81(13) . . ?
C35 C36 C37 120.4(2) . . ?
C35 C36 H36 119.81(12) . . ?
H28 C28 C27 119.70(13) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.70(13) . . ?
H42 C42 C43 120.01(13) . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 H42 120.01(13) . . ?
H46 C46 C45 119.89(12) . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.89(15) . . ?
H35 C35 C36 119.97(12) . . ?
C34 C35 C36 120.06(19) . . ?
C34 C35 H35 119.97(12) . . ?
H16 C16 C15 119.94(12) . . ?
C17 C16 C15 120.12(19) . . ?
C17 C16 H16 119.94(12) . . ?
C16 C17 C18 119.9(2) . . ?
H17 C17 C18 120.07(13) . . ?
H17 C17 C16 120.07(12) . . ?
C35 C34 C33 119.7(2) . . ?
H34 C34 C33 120.15(13) . . ?
H34 C34 C35 120.15(12) . . ?
H49 C49 C50 119.79(14) . . ?
C48 C49 C50 120.4(2) . . ?
C48 C49 H49 119.79(13) . . ?
H24 C24 C19 120.27(13) . . ?
C23 C24 C19 119.5(2) . . ?
C23 C24 H24 120.27(16) . . ?
C42 C41 C40 119.8(2) . . ?
H41 C41 C40 120.12(13) . . ?
H41 C41 C42 120.12(13) . . ?
H48 C48 C49 120.16(13) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 H48 120.16(13) . . ?
C31 C30 H30 119.71(14) . . ?
C29 C30 H30 119.71(13) . . ?
C29 C30 C31 120.6(2) . . ?
H23 C23 C24 119.80(16) . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.80(14) . . ?
C30 C31 C26 120.3(2) . . ?
H31 C31 C26 119.84(12) . . ?
H31 C31 C30 119.84(14) . . ?
C30 C29 C28 119.3(2) . . ?
H29 C29 C28 120.34(13) . . ?
H29 C29 C30 120.34(13) . . ?
C48 C47 C46 120.5(2) . . ?
H47 C47 C46 119.73(15) . . ?
H47 C47 C48 119.73(13) . . ?
H21 C21 C20 119.89(16) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.89(15) . . ?
C21 C22 C23 120.4(2) . . ?
H22 C22 C23 119.82(14) . . ?
H22 C22 C21 119.82(15) . . ?
O4a Cl1a O2a 111.9(5) . . ?
O3a Cl1a O2a 109.6(4) . . ?
O3a Cl1a O4a 105.0(4) . . ?
O1a Cl1a O2a 112.2(4) . . ?
O1a Cl1a O4a 110.5(4) . . ?
O1a Cl1a O3a 107.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 388.9 121.2 '3 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl1 O2 1 1
Cl1 O4 1 2
Cl1 O3 1 3
Cl1 O1 1 4
O2 O4 1 5
O2 O3 1 6
O2 O1 1 7
O4 O3 1 8
O4 O1 1 9
O3 O1 1 10
Cl1a O2a 1 1
Cl1a O4a 1 2
Cl1a O3a 1 3
Cl1a O1a 1 4
O2a O4a 1 5
O2a O3a 1 6
O2a O1a 1 7
O4a O3a 1 8
O4a O1a 1 9
O3a O1a 1 10

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4640 0.0410 0.0410
2 0.0200 1.4206 0.0185 0.0185
3 0.0200 1.4179 0.0565 0.0565
4 0.0200 1.4427 0.0270 0.0270
5 0.0400 2.3454 0.0050 0.0050
6 0.0400 2.3314 0.0368 0.0368
7 0.0400 2.3567 0.0007 0.0007
8 0.0400 2.3722 0.0889 0.0889
9 0.0400 2.3201 0.0045 0.0045
10 0.0400 2.3189 0.0081 0.0081

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Cl1 O2 0.001000 -0.002026 -0.000086 0.001490
Cl1 O2 0.010000 -0.002026 -0.000086 0.001490
Cl1 O4 0.001000 0.000412 0.001652 -0.001069
Cl1 O4 0.010000 0.000412 0.001652 -0.001069
Cl1 O3 0.001000 -0.000701 0.002438 -0.000179
Cl1 O3 0.010000 -0.000701 0.002438 -0.000179
O2 O4 0.010000 -0.000080 -0.002022 0.001065
O2 O4 0.001000 -0.000080 -0.002022 0.001065
O2 O3 0.001000 0.002782 -0.001271 0.000470
O2 O3 0.010000 0.002782 -0.001271 0.000470
O4 O3 0.001000 0.003844 -0.006615 -0.004549
O4 O3 0.010000 0.003844 -0.006615 -0.004549

####################################################################### 
# 
# 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_exp_5400
_database_code_depnum_ccdc_archive 'CCDC 2026680'
loop_
_audit_author_name
_audit_author_address
'Xun Pan'
;Capital normal university
China
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         
'C82 H68 Cu2 N10 P4, 2(Cl O4), 0.5[CH2Cl2], 1[CH2Cl2]'
_chemical_formula_sum            'C83.5 Cl5 Cu2 H71 N10 O8 P4 '
_chemical_formula_weight         1770.806
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   13.2249(4)
_cell_length_b                   14.9229(4)
_cell_length_c                   21.7760(6)
_cell_angle_alpha                72.522(2)
_cell_angle_beta                 74.290(2)
_cell_angle_gamma                80.072(2)
_cell_volume                     3926.60(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11021
_cell_measurement_temperature    108.30(10)
_cell_measurement_theta_max      29.2740
_cell_measurement_theta_min      3.6730
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1822.387
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44896
_diffrn_reflns_point_group_measured_fraction_full 0.9975
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.30(10)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   26.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -57.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   34.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -57.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   45.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   19.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   57.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   57.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  178.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   46.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  178.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  -79.00  -20.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -57.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega  -48.00   21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -57.0000   30.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                12615
_reflns_number_total             15415
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.8186
_refine_diff_density_min         -0.4829
_refine_diff_density_rms         0.0932
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.7329
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    130
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15415
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.0410
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+2.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1038
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-O7 \\sim Cl2A-O7A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2A-O6A
 with sigma of 0.02
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 Cl2-O8 \\sim Cl2A-O8A
 with sigma of 0.02
 Cl2-O5 \\sim Cl2A-O5A
 with sigma of 0.02
 O6-O5 \\sim O6A-O5A
 with sigma of 0.04
 O5-O8 \\sim O5A-O8A
 with sigma of 0.04
 O7-O6 \\sim O7A-O6A
 with sigma of 0.04
 O7-O5 \\sim O7A-O5A
 with sigma of 0.04
 O3-O1 \\sim O3A-O1A
 with sigma of 0.04
 Cl1-O2 \\sim Cl1A-O2A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1A-O3A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1A-O1A
 with sigma of 0.02
 O4-O1 \\sim O4A-O1A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
 O4-O2 \\sim O4A-O2A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O8, Cl2, O7, O6, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2A, O7A, O6A, O5A, O8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3A, Cl1A, O4A, O1A, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, O3A, O4A, O1A, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Cl2(0.85) O7(0.85) O6(0.85) O5(0.85) O8(0.85) O6A(0.15) Cl2A(0.15)
 O7A(0.15) O5A(0.15) O8A(0.15) Cl1(0.93) O3(0.93) O4(0.93) O1(0.93) O2(0.93)
 Cl1A(0.07) O3A(0.07) O4A(0.07) O1A(0.07) O2A(0.07)
5.a Secondary CH2 refined with riding coordinates:
 C41(H41a,H41b), C81(H81a,H81b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,
 H56b), C82(H82a,H82b)
5.b Aromatic/amide H refined with riding coordinates:
 C80(H80), C24(H24), C61(H61), C1(H1), C65(H65), C22(H22), C29(H29), C68(H68),
 C62(H62), C64(H64), C66(H66), C58(H58), C53(H53), C28(H28), C60(H60), C17(H17),
  C74(H74), C71(H71), C44(H44), C77(H77), C3(H3), C70(H70), C33(H33), C45(H45),
 C10(H10), C15(H15), C43(H43), C52(H52), C67(H67), C2(H2), C46(H46), C49(H49),
 C13(H13), C79(H79), C23(H23), C8(H8), C47(H47), C50(H50), C27(H27), C72(H72),
 C14(H14), C59(H59), C78(H78), C16(H16), C9(H9), C32(H32), C76(H76), C51(H51),
 C37(H37), C38(H38), C31(H31), C30(H30), C73(H73), C36(H36), C39(H39), C40(H40)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cu1 Cu 0.13362(2) 0.39376(2) 0.233738(15) 0.01968(8) Uani 1.000000 . . .
Cu2 Cu -0.44838(2) 0.90003(2) 0.293790(15) 0.01884(8) Uani 1.000000 . . .
P4 P -0.41515(5) 0.85934(4) 0.19914(3) 0.01708(14) Uani 1.000000 . . .
P1 P 0.06531(5) 0.48289(5) 0.14799(3) 0.02028(15) Uani 1.000000 . . .
P2 P -0.00865(5) 0.36451(5) 0.31706(3) 0.01930(14) Uani 1.000000 . . .
P3 P -0.38845(5) 0.77204(5) 0.36405(3) 0.01926(14) Uani 1.000000 . . .
Cl2 Cl -0.01647(7) 1.13644(9) 0.15382(5) 0.0331(2) Uani 0.850000 D U 1
C57 C -0.52535(19) 0.88666(17) 0.15868(12) 0.0184(5) Uani 1.000000 . . .
N9 N -0.12792(16) 0.48064(14) 0.23227(10) 0.0195(5) Uani 1.000000 . . .
N10 N -0.30674(16) 0.70004(14) 0.25637(10) 0.0196(5) Uani 1.000000 . . .
N2 N 0.23813(16) 0.28596(14) 0.20848(10) 0.0186(4) Uani 1.000000 . . .
C21 C -0.4800(2) 1.17011(18) 0.32770(13) 0.0240(6) Uani 1.000000 . . .
N5 N -0.40519(16) 1.02248(14) 0.30121(10) 0.0204(5) Uani 1.000000 . . .
N1 N 0.27528(16) 0.44667(14) 0.22615(10) 0.0206(5) Uani 1.000000 . . .
N6 N -0.59647(16) 0.96632(14) 0.32173(10) 0.0217(5) Uani 1.000000 . . .
C75 C -0.2646(2) 0.79173(17) 0.37820(13) 0.0220(6) Uani 1.000000 . . .
O7 O -0.0349(3) 1.2130(2) 0.18441(18) 0.0406(9) Uani 0.850000 D U 1
C6 C 0.36087(19) 0.38922(17) 0.20441(12) 0.0203(5) Uani 1.000000 . . .
C35 C 0.1222(2) 0.44954(18) 0.07109(13) 0.0247(6) Uani 1.000000 . . .
C41 C -0.07915(19) 0.47832(19) 0.16391(13) 0.0227(6) Uani 1.000000 . . .
H41a H -0.10896(19) 0.53178(19) 0.13372(13) 0.0273(7) Uiso 1.000000 R . .
H41b H -0.09283(19) 0.42090(19) 0.15673(13) 0.0273(7) Uiso 1.000000 R . .
C80 C -0.1792(2) 0.8125(2) 0.32384(14) 0.0302(6) Uani 1.000000 . . .
H80 H -0.1854(2) 0.8131(2) 0.28220(14) 0.0362(8) Uiso 1.000000 R . .
C81 C -0.3893(2) 0.72854(17) 0.21899(13) 0.0209(6) Uani 1.000000 . . .
H81a H -0.4531(2) 0.69967(17) 0.24516(13) 0.0251(7) Uiso 1.000000 R . .
H81b H -0.3662(2) 0.70841(17) 0.17854(13) 0.0251(7) Uiso 1.000000 R . .
C54 C -0.12448(19) 0.38793(17) 0.27916(13) 0.0215(6) Uani 1.000000 . . .
H54a H -0.12103(19) 0.34005(17) 0.25662(13) 0.0259(7) Uiso 1.000000 R . .
H54b H -0.18885(19) 0.38362(17) 0.31385(13) 0.0259(7) Uiso 1.000000 R . .
C24 C -0.3098(2) 1.04954(19) 0.29039(13) 0.0252(6) Uani 1.000000 . . .
H24 H -0.2511(2) 1.00864(19) 0.27844(13) 0.0302(7) Uiso 1.000000 R . .
C61 C -0.6158(2) 0.98401(19) 0.07542(14) 0.0282(6) Uani 1.000000 . . .
H61 H -0.6158(2) 1.03271(19) 0.03693(14) 0.0339(8) Uiso 1.000000 R . .
C5 C 0.34072(19) 0.30160(17) 0.19620(12) 0.0182(5) Uani 1.000000 . . .
N8 N -0.7647(2) 1.25215(18) 0.38187(12) 0.0378(6) Uani 1.000000 . . .
C69 C -0.4671(2) 0.71776(18) 0.44577(13) 0.0227(6) Uani 1.000000 . . .
C18 C -0.6851(2) 1.10837(19) 0.35176(13) 0.0259(6) Uani 1.000000 . . .
C1 C 0.2177(2) 0.20637(18) 0.20051(13) 0.0229(6) Uani 1.000000 . . .
H1 H 0.1476(2) 0.19581(18) 0.20788(13) 0.0275(7) Uiso 1.000000 R . .
C65 C -0.1963(2) 0.8892(2) 0.02200(14) 0.0298(6) Uani 1.000000 . . .
H65 H -0.1818(2) 0.8658(2) -0.01483(14) 0.0357(8) Uiso 1.000000 R . .
C34 C 0.0723(2) 0.60971(18) 0.12922(14) 0.0244(6) Uani 1.000000 . . .
C7 C 0.4646(2) 0.41157(19) 0.19078(14) 0.0248(6) Uani 1.000000 . . .
C12 C 0.5321(2) 0.26064(19) 0.16188(13) 0.0237(6) Uani 1.000000 . . .
N4 N 0.61141(18) 0.19736(16) 0.14117(12) 0.0310(6) Uani 1.000000 . . .
C22 C -0.3784(2) 1.1967(2) 0.31501(15) 0.0312(7) Uani 1.000000 . . .
H22 H -0.3688(2) 1.2546(2) 0.31935(15) 0.0374(8) Uiso 1.000000 R . .
C4 C 0.42437(19) 0.23718(17) 0.17599(12) 0.0199(5) Uani 1.000000 . . .
C29 C 0.0651(2) 0.64508(19) 0.18269(15) 0.0283(6) Uani 1.000000 . . .
H29 H 0.0628(2) 0.60360(19) 0.22447(15) 0.0339(8) Uiso 1.000000 R . .
N3 N 0.65212(18) 0.36880(17) 0.15595(13) 0.0342(6) Uani 1.000000 . . .
C68 C -0.2393(2) 0.95905(19) 0.13202(13) 0.0259(6) Uani 1.000000 . . .
H68 H -0.2532(2) 0.98268(19) 0.16873(13) 0.0311(7) Uiso 1.000000 R . .
N7 N -0.5631(2) 1.31492(17) 0.35376(13) 0.0373(6) Uani 1.000000 . . .
C20 C -0.4905(2) 1.08244(18) 0.32004(12) 0.0209(5) Uani 1.000000 . . .
C62 C -0.5264(2) 0.95948(18) 0.10123(13) 0.0221(6) Uani 1.000000 . . .
H62 H -0.4670(2) 0.99194(18) 0.07996(13) 0.0266(7) Uiso 1.000000 R . .
C55 C -0.22969(19) 0.53855(18) 0.24154(14) 0.0233(6) Uani 1.000000 . . .
H55a H -0.26807(19) 0.53489(18) 0.21034(14) 0.0280(7) Uiso 1.000000 R . .
H55b H -0.27157(19) 0.51434(18) 0.28593(14) 0.0280(7) Uiso 1.000000 R . .
C64 C -0.2802(2) 0.86062(19) 0.07464(13) 0.0244(6) Uani 1.000000 . . .
H64 H -0.3221(2) 0.81767(19) 0.07300(13) 0.0292(7) Uiso 1.000000 R . .
C66 C -0.1341(2) 0.9528(2) 0.02447(14) 0.0326(7) Uani 1.000000 . . .
H66 H -0.0778(2) 0.9724(2) -0.01095(14) 0.0392(8) Uiso 1.000000 R . .
C48 C -0.0452(2) 0.44316(18) 0.37093(12) 0.0223(6) Uani 1.000000 . . .
C26 C -0.5753(2) 1.22934(19) 0.34825(13) 0.0284(6) Uani 1.000000 . . .
C11 C 0.5517(2) 0.34532(19) 0.16895(13) 0.0258(6) Uani 1.000000 . . .
C58 C -0.6153(2) 0.83985(19) 0.18971(14) 0.0266(6) Uani 1.000000 . . .
H58 H -0.6158(2) 0.79133(19) 0.22835(14) 0.0319(7) Uiso 1.000000 R . .
C42 C -0.03627(19) 0.24725(18) 0.37251(13) 0.0226(6) Uani 1.000000 . . .
C53 C 0.0230(2) 0.50869(18) 0.36384(13) 0.0263(6) Uani 1.000000 . . .
H53 H 0.0868(2) 0.51035(18) 0.33241(13) 0.0315(7) Uiso 1.000000 R . .
O6 O -0.03395(19) 1.1748(2) 0.08765(12) 0.0453(7) Uani 0.850000 D U 1
C28 C -0.7499(3) 1.3346(2) 0.38764(15) 0.0434(9) Uani 1.000000 . . .
H28 H -0.8089(3) 1.3736(2) 0.40185(15) 0.0521(10) Uiso 1.000000 R . .
C60 C -0.7045(2) 0.9364(2) 0.10664(15) 0.0320(7) Uani 1.000000 . . .
H60 H -0.7641(2) 0.9528(2) 0.08921(15) 0.0384(8) Uiso 1.000000 R . .
C17 C -0.7826(2) 1.0760(2) 0.36104(14) 0.0330(7) Uani 1.000000 . . .
H17 H -0.8451(2) 1.1117(2) 0.37462(14) 0.0396(8) Uiso 1.000000 R . .
C74 C -0.5620(2) 0.7643(2) 0.47065(14) 0.0336(7) Uani 1.000000 . . .
H74 H -0.5840(2) 0.8237(2) 0.44628(14) 0.0403(8) Uiso 1.000000 R . .
C71 C -0.5011(2) 0.5858(2) 0.54255(14) 0.0336(7) Uani 1.000000 . . .
H71 H -0.4808(2) 0.5254(2) 0.56633(14) 0.0403(8) Uiso 1.000000 R . .
C44 C -0.0725(2) 0.0888(2) 0.38331(16) 0.0334(7) Uani 1.000000 . . .
H44 H -0.0796(2) 0.0432(2) 0.36397(16) 0.0400(8) Uiso 1.000000 R . .
C56 C -0.2130(2) 0.64130(18) 0.23105(13) 0.0238(6) Uani 1.000000 . . .
H56a H -0.1883(2) 0.66939(18) 0.18398(13) 0.0285(7) Uiso 1.000000 R . .
H56b H -0.1577(2) 0.64242(18) 0.25230(13) 0.0285(7) Uiso 1.000000 R . .
C19 C -0.5937(2) 1.05151(18) 0.33114(12) 0.0206(5) Uani 1.000000 . . .
C77 C -0.1594(3) 0.8142(2) 0.44611(16) 0.0369(7) Uani 1.000000 . . .
H77 H -0.1533(3) 0.8154(2) 0.48741(16) 0.0443(9) Uiso 1.000000 R . .
C3 C 0.3996(2) 0.15359(19) 0.16976(13) 0.0255(6) Uani 1.000000 . . .
H3 H 0.4533(2) 0.10865(19) 0.15754(13) 0.0306(7) Uiso 1.000000 R . .
C63 C -0.30314(19) 0.89526(17) 0.13028(12) 0.0197(5) Uani 1.000000 . . .
C70 C -0.4370(2) 0.62809(19) 0.48200(14) 0.0294(6) Uani 1.000000 . . .
H70 H -0.3735(2) 0.59595(19) 0.46564(14) 0.0353(8) Uiso 1.000000 R . .
C82 C -0.3476(2) 0.66937(18) 0.32810(12) 0.0218(6) Uani 1.000000 . . .
H82a H -0.2935(2) 0.62795(18) 0.34826(12) 0.0262(7) Uiso 1.000000 R . .
H82b H -0.4077(2) 0.63398(18) 0.33789(12) 0.0262(7) Uiso 1.000000 R . .
C33 C 0.0614(2) 0.7411(2) 0.17463(17) 0.0356(7) Uani 1.000000 . . .
H33 H 0.0553(2) 0.7637(2) 0.21099(17) 0.0428(9) Uiso 1.000000 R . .
C45 C -0.0889(2) 0.0688(2) 0.45052(16) 0.0383(8) Uani 1.000000 . . .
H45 H -0.1081(2) 0.0098(2) 0.47693(16) 0.0460(9) Uiso 1.000000 R . .
C10 C 0.2933(2) 0.52749(19) 0.23364(14) 0.0282(6) Uani 1.000000 . . .
H10 H 0.2357(2) 0.56747(19) 0.24833(14) 0.0339(8) Uiso 1.000000 R . .
C15 C -0.6905(2) 0.93739(19) 0.33056(14) 0.0277(6) Uani 1.000000 . . .
H15 H -0.6932(2) 0.87943(19) 0.32359(14) 0.0333(8) Uiso 1.000000 R . .
C43 C -0.0452(2) 0.17757(18) 0.34382(14) 0.0263(6) Uani 1.000000 . . .
H43 H -0.0328(2) 0.19066(18) 0.29802(14) 0.0316(7) Uiso 1.000000 R . .
C52 C -0.0019(3) 0.5714(2) 0.40249(16) 0.0378(7) Uani 1.000000 . . .
H52 H 0.0438(3) 0.6159(2) 0.39631(16) 0.0453(9) Uiso 1.000000 R . .
C67 C -0.1550(2) 0.9875(2) 0.07906(15) 0.0335(7) Uani 1.000000 . . .
H67 H -0.1125(2) 1.0301(2) 0.08041(15) 0.0402(8) Uiso 1.000000 R . .
O5 O -0.0900(3) 1.0678(2) 0.19095(19) 0.0516(10) Uani 0.850000 D U 1
C2 C 0.2966(2) 0.13797(19) 0.18162(14) 0.0259(6) Uani 1.000000 . . .
H2 H 0.2792(2) 0.08281(19) 0.17721(14) 0.0311(7) Uiso 1.000000 R . .
C46 C -0.0772(3) 0.1361(2) 0.47946(16) 0.0400(8) Uani 1.000000 . . .
H46 H -0.0873(3) 0.1215(2) 0.52520(16) 0.0480(9) Uiso 1.000000 R . .
C49 C -0.1399(2) 0.4407(2) 0.41905(14) 0.0312(7) Uani 1.000000 . . .
H49 H -0.1872(2) 0.3980(2) 0.42443(14) 0.0374(8) Uiso 1.000000 R . .
C13 C 0.7080(2) 0.2224(2) 0.12817(16) 0.0374(7) Uani 1.000000 . . .
H13 H 0.7649(2) 0.1818(2) 0.11352(16) 0.0448(9) Uiso 1.000000 R . .
C79 C -0.0854(2) 0.8324(2) 0.33125(16) 0.0363(7) Uani 1.000000 . . .
H79 H -0.0289(2) 0.8457(2) 0.29470(16) 0.0435(9) Uiso 1.000000 R . .
C23 C -0.2934(2) 1.1362(2) 0.29610(15) 0.0317(7) Uani 1.000000 . . .
H23 H -0.2252(2) 1.1528(2) 0.28713(15) 0.0380(8) Uiso 1.000000 R . .
C8 C 0.4799(2) 0.4974(2) 0.19916(16) 0.0364(7) Uani 1.000000 . . .
H8 H 0.5476(2) 0.5149(2) 0.19023(16) 0.0437(9) Uiso 1.000000 R . .
C47 C -0.0505(2) 0.2248(2) 0.44093(14) 0.0291(6) Uani 1.000000 . . .
H47 H -0.0421(2) 0.2694(2) 0.46074(14) 0.0349(8) Uiso 1.000000 R . .
C50 C -0.1631(3) 0.5023(2) 0.45881(15) 0.0405(8) Uani 1.000000 . . .
H50 H -0.2253(3) 0.4995(2) 0.49162(15) 0.0486(10) Uiso 1.000000 R . .
C27 C -0.6514(3) 1.3660(2) 0.37372(16) 0.0444(9) Uani 1.000000 . . .
H27 H -0.6472(3) 1.4250(2) 0.37856(16) 0.0532(10) Uiso 1.000000 R . .
C72 C -0.5939(2) 0.6333(2) 0.56699(15) 0.0380(8) Uani 1.000000 . . .
H72 H -0.6365(2) 0.6051(2) 0.60758(15) 0.0456(9) Uiso 1.000000 R . .
C14 C 0.7280(2) 0.3070(2) 0.13547(16) 0.0390(8) Uani 1.000000 . . .
H14 H 0.7977(2) 0.3203(2) 0.12551(16) 0.0468(9) Uiso 1.000000 R . .
C25 C -0.6747(2) 1.1987(2) 0.36120(13) 0.0288(6) Uani 1.000000 . . .
C59 C -0.7041(2) 0.8645(2) 0.16387(15) 0.0336(7) Uani 1.000000 . . .
H59 H -0.7637(2) 0.8324(2) 0.18517(15) 0.0403(8) Uiso 1.000000 R . .
C78 C -0.0754(2) 0.8325(2) 0.39263(16) 0.0363(7) Uani 1.000000 . . .
H78 H -0.0120(2) 0.8448(2) 0.39772(16) 0.0436(9) Uiso 1.000000 R . .
C16 C -0.7848(2) 0.9906(2) 0.34981(15) 0.0338(7) Uani 1.000000 . . .
H16 H -0.8490(2) 0.9685(2) 0.35505(15) 0.0406(9) Uiso 1.000000 R . .
O8 O 0.08995(18) 1.0952(2) 0.14917(15) 0.0469(7) Uani 0.850000 D U 1
C9 C 0.3940(2) 0.5551(2) 0.22060(17) 0.0377(7) Uani 1.000000 . . .
H9 H 0.4028(2) 0.6123(2) 0.22643(17) 0.0452(9) Uiso 1.000000 R . .
C32 C 0.0666(3) 0.8020(2) 0.11383(19) 0.0456(9) Uani 1.000000 . . .
H32 H 0.0647(3) 0.8665(2) 0.10848(19) 0.0547(10) Uiso 1.000000 R . .
C76 C -0.2537(2) 0.79401(19) 0.43910(14) 0.0289(6) Uani 1.000000 . . .
H76 H -0.3102(2) 0.78186(19) 0.47579(14) 0.0347(8) Uiso 1.000000 R . .
C51 C -0.0951(3) 0.5675(2) 0.45027(16) 0.0445(9) Uani 1.000000 . . .
H51 H -0.1120(3) 0.6090(2) 0.47680(16) 0.0534(10) Uiso 1.000000 R . .
C37 C 0.1375(3) 0.3508(3) -0.0008(2) 0.0650(12) Uani 1.000000 . . .
H37 H 0.1094(3) 0.3067(3) -0.0121(2) 0.0781(15) Uiso 1.000000 R . .
C38 C 0.2310(3) 0.3819(3) -0.03704(16) 0.0522(10) Uani 1.000000 . . .
H38 H 0.2671(3) 0.3595(3) -0.07340(16) 0.0626(12) Uiso 1.000000 R . .
C31 C 0.0750(3) 0.7685(2) 0.05938(19) 0.0550(10) Uani 1.000000 . . .
H31 H 0.0791(3) 0.8106(2) 0.01765(19) 0.0660(12) Uiso 1.000000 R . .
C30 C 0.0772(3) 0.6725(2) 0.06725(16) 0.0381(7) Uani 1.000000 . . .
H30 H 0.0820(3) 0.6503(2) 0.03087(16) 0.0457(9) Uiso 1.000000 R . .
C73 C -0.6250(2) 0.7227(3) 0.53201(16) 0.0435(8) Uani 1.000000 . . .
H73 H -0.6876(2) 0.7552(3) 0.54927(16) 0.0522(10) Uiso 1.000000 R . .
C36 C 0.0826(3) 0.3846(3) 0.0536(2) 0.0520(10) Uani 1.000000 . . .
H36 H 0.0182(3) 0.3626(3) 0.0783(2) 0.0624(12) Uiso 1.000000 R . .
C39 C 0.2718(4) 0.4452(3) -0.0204(2) 0.0888(18) Uani 1.000000 . . .
H39 H 0.3368(4) 0.4662(3) -0.0449(2) 0.107(2) Uiso 1.000000 R . .
C40 C 0.2174(3) 0.4789(3) 0.0331(2) 0.0799(15) Uani 1.000000 . . .
H40 H 0.2464(3) 0.5233(3) 0.0437(2) 0.0959(19) Uiso 1.000000 R . .
Cl1 Cl 0.26865(9) 0.67158(7) 0.36294(5) 0.0360(3) Uani 0.930000 D . 1
O3 O 0.3763(3) 0.6956(2) 0.34210(15) 0.0468(8) Uani 0.930000 D . 1
O4 O 0.2097(4) 0.7139(4) 0.4138(3) 0.0499(13) Uani 0.930000 D . 1
O1 O 0.2202(2) 0.70595(19) 0.30666(12) 0.0497(7) Uani 0.930000 D . 1
O2 O 0.2660(3) 0.57139(16) 0.38456(14) 0.0666(9) Uani 0.930000 D . 1
Cl2A Cl -0.0081(5) 1.0853(5) 0.1809(3) 0.0390(13) Uani 0.150000 D U 2
O7A O -0.049(2) 1.1811(13) 0.1894(14) 0.039(2) Uani 0.150000 D U 2
O6A O 0.0396(12) 1.0942(11) 0.1117(7) 0.046(2) Uani 0.150000 D U 2
O5A O -0.0898(19) 1.0307(13) 0.2004(13) 0.040(2) Uani 0.150000 D U 2
O8A O 0.0645(11) 1.0457(10) 0.2197(8) 0.045(2) Uani 0.150000 D U 2
Cl1A Cl 0.3128(16) 0.6641(14) 0.3757(11) 0.056(4) Uani 0.070000 D U 2
O3A O 0.393(4) 0.725(3) 0.344(3) 0.056(4) Uani 0.070000 D U 2
O4A O 0.228(6) 0.713(6) 0.415(4) 0.056(4) Uani 0.070000 D U 2
O1A O 0.263(3) 0.644(3) 0.3284(19) 0.056(4) Uani 0.070000 D U 2
O2A O 0.336(3) 0.575(2) 0.4146(17) 0.056(4) Uani 0.070000 D U 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2538(7) . y
Cu1 P2 2.2319(7) . y
Cu1 N2 2.038(2) . y
Cu1 N1 2.104(2) . y
Cu2 P4 2.2315(7) . y
Cu2 P3 2.2353(7) . y
Cu2 N5 2.069(2) . y
Cu2 N6 2.057(2) . y
P4 C57 1.828(3) . ?
P4 C81 1.859(2) . ?
P4 C63 1.822(3) . ?
P1 C35 1.818(3) . ?
P1 C41 1.857(3) . ?
P1 C34 1.826(3) . ?
P2 C54 1.865(3) . ?
P2 C48 1.820(3) . ?
P2 C42 1.835(3) . ?
P3 C75 1.832(3) . ?
P3 C69 1.824(3) . ?
P3 C82 1.860(3) . ?
Cl2 O7 1.443(3) . ?
Cl2 O6 1.448(3) . ?
Cl2 O5 1.438(3) . ?
Cl2 O8 1.425(2) . ?
C57 C62 1.391(3) . ?
C57 C58 1.388(4) . ?
N9 C41 1.462(3) . ?
N9 C54 1.454(3) . ?
N9 C55 1.468(3) . ?
N10 C81 1.466(3) . ?
N10 C56 1.468(3) . ?
N10 C82 1.463(3) . ?
N2 C5 1.357(3) . ?
N2 C1 1.332(3) . ?
C21 C22 1.398(4) . ?
C21 C20 1.402(4) . ?
C21 C26 1.455(4) . ?
N5 C24 1.330(3) . ?
N5 C20 1.365(3) . ?
N1 C6 1.364(3) . ?
N1 C10 1.333(3) . ?
N6 C19 1.355(3) . ?
N6 C15 1.333(3) . ?
C75 C80 1.397(4) . ?
C75 C76 1.383(4) . ?
C6 C5 1.449(3) . ?
C6 C7 1.400(3) . ?
C35 C36 1.364(4) . ?
C35 C40 1.367(4) . ?
C41 H41a 0.9700 . ?
C41 H41b 0.9700 . ?
C80 H80 0.9300 . ?
C80 C79 1.384(4) . ?
C81 H81a 0.9700 . ?
C81 H81b 0.9700 . ?
C54 H54a 0.9700 . ?
C54 H54b 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.394(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.391(4) . ?
C61 C60 1.382(4) . ?
C5 C4 1.402(3) . ?
N8 C28 1.326(4) . ?
N8 C25 1.361(3) . ?
C69 C74 1.381(4) . ?
C69 C70 1.387(4) . ?
C18 C17 1.397(4) . ?
C18 C19 1.402(3) . ?
C18 C25 1.458(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C65 H65 0.9300 . ?
C65 C64 1.381(4) . ?
C65 C66 1.379(4) . ?
C34 C29 1.391(4) . ?
C34 C30 1.385(4) . ?
C7 C11 1.457(4) . ?
C7 C8 1.402(4) . ?
C12 N4 1.361(3) . ?
C12 C4 1.455(3) . ?
C12 C11 1.393(4) . ?
N4 C13 1.325(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(4) . ?
C4 C3 1.396(4) . ?
C29 H29 0.9300 . ?
C29 C33 1.383(4) . ?
N3 C11 1.365(3) . ?
N3 C14 1.320(4) . ?
C68 H68 0.9300 . ?
C68 C63 1.391(4) . ?
C68 C67 1.388(4) . ?
N7 C26 1.358(4) . ?
N7 C27 1.323(4) . ?
C20 C19 1.451(4) . ?
C62 H62 0.9300 . ?
C55 H55a 0.9700 . ?
C55 H55b 0.9700 . ?
C55 C56 1.527(4) . ?
C64 H64 0.9300 . ?
C64 C63 1.396(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.378(4) . ?
C48 C53 1.390(4) . ?
C48 C49 1.396(4) . ?
C26 C25 1.395(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(4) . ?
C42 C43 1.399(4) . ?
C42 C47 1.392(4) . ?
C53 H53 0.9300 . ?
C53 C52 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(4) . ?
C74 H74 0.9300 . ?
C74 C73 1.393(4) . ?
C71 H71 0.9300 . ?
C71 C70 1.391(4) . ?
C71 C72 1.366(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.366(4) . ?
C44 C43 1.392(4) . ?
C56 H56a 0.9700 . ?
C56 H56b 0.9700 . ?
C77 H77 0.9300 . ?
C77 C78 1.370(4) . ?
C77 C76 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.364(4) . ?
C70 H70 0.9300 . ?
C82 H82a 0.9700 . ?
C82 H82b 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.354(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C43 H43 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.378(5) . ?
C67 H67 0.9300 . ?
C2 H2 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.384(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(4) . ?
C79 H79 0.9300 . ?
C79 C78 1.379(4) . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.366(4) . ?
C47 H47 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.376(5) . ?
C27 H27 0.9300 . ?
C72 H72 0.9300 . ?
C72 C73 1.378(4) . ?
C14 H14 0.9300 . ?
C59 H59 0.9300 . ?
C78 H78 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.390(5) . ?
C76 H76 0.9300 . ?
C51 H51 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.347(5) . ?
C37 C36 1.398(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.343(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.387(4) . ?
C30 H30 0.9300 . ?
C73 H73 0.9300 . ?
C36 H36 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(5) . ?
C40 H40 0.9300 . ?
Cl1 O3 1.445(3) . ?
Cl1 O4 1.420(3) . ?
Cl1 O1 1.453(3) . ?
Cl1 O2 1.430(2) . ?
Cl2A O7A 1.49(2) . ?
Cl2A O6A 1.442(15) . ?
Cl2A O5A 1.365(19) . ?
Cl2A O8A 1.389(15) . ?
Cl1A O3A 1.40(3) . ?
Cl1A O4A 1.45(3) . ?
Cl1A O1A 1.48(3) . ?
Cl1A O2A 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 103.28(3) . . y
N2 Cu1 P1 111.39(6) . . y
N2 Cu1 P2 120.72(6) . . y
N1 Cu1 P1 107.72(6) . . y
N1 Cu1 P2 131.48(6) . . y
N1 Cu1 N2 80.78(8) . . y
P3 Cu2 P4 104.28(3) . . y
N5 Cu2 P4 123.89(6) . . y
N5 Cu2 P3 111.71(6) . . y
N6 Cu2 P4 115.73(6) . . y
N6 Cu2 P3 120.09(6) . . y
N6 Cu2 N5 81.11(8) . . y
C57 P4 Cu2 115.07(8) . . ?
C81 P4 Cu2 107.55(8) . . ?
C81 P4 C57 104.38(11) . . ?
C63 P4 Cu2 123.41(9) . . ?
C63 P4 C57 102.78(11) . . ?
C63 P4 C81 101.43(11) . . ?
C35 P1 Cu1 114.11(9) . . ?
C41 P1 Cu1 112.75(8) . . ?
C41 P1 C35 105.63(12) . . ?
C34 P1 Cu1 115.19(9) . . ?
C34 P1 C35 106.92(12) . . ?
C34 P1 C41 101.01(12) . . ?
C54 P2 Cu1 106.76(8) . . ?
C48 P2 Cu1 116.82(9) . . ?
C48 P2 C54 101.94(12) . . ?
C42 P2 Cu1 124.69(9) . . ?
C42 P2 C54 97.85(11) . . ?
C42 P2 C48 104.82(12) . . ?
C75 P3 Cu2 110.16(8) . . ?
C69 P3 Cu2 123.25(9) . . ?
C69 P3 C75 105.45(12) . . ?
C82 P3 Cu2 112.20(8) . . ?
C82 P3 C75 102.28(12) . . ?
C82 P3 C69 101.26(12) . . ?
O6 Cl2 O7 108.0(2) . . ?
O5 Cl2 O7 109.7(2) . . ?
O5 Cl2 O6 108.8(2) . . ?
O8 Cl2 O7 110.10(18) . . ?
O8 Cl2 O6 108.72(17) . . ?
O8 Cl2 O5 111.4(2) . . ?
C62 C57 P4 122.03(19) . . ?
C58 C57 P4 118.99(19) . . ?
C58 C57 C62 118.7(2) . . ?
C54 N9 C41 113.0(2) . . ?
C55 N9 C41 114.9(2) . . ?
C55 N9 C54 115.28(19) . . ?
C56 N10 C81 117.3(2) . . ?
C82 N10 C81 113.7(2) . . ?
C82 N10 C56 114.09(19) . . ?
C5 N2 Cu1 113.76(16) . . ?
C1 N2 Cu1 128.24(17) . . ?
C1 N2 C5 117.9(2) . . ?
C20 C21 C22 118.4(2) . . ?
C26 C21 C22 123.1(3) . . ?
C26 C21 C20 118.5(2) . . ?
C24 N5 Cu2 129.96(18) . . ?
C20 N5 Cu2 112.31(16) . . ?
C20 N5 C24 117.7(2) . . ?
C6 N1 Cu1 111.22(16) . . ?
C10 N1 Cu1 131.17(18) . . ?
C10 N1 C6 117.3(2) . . ?
C19 N6 Cu2 112.74(16) . . ?
C15 N6 Cu2 129.14(18) . . ?
C15 N6 C19 118.1(2) . . ?
C80 C75 P3 118.4(2) . . ?
C76 C75 P3 123.3(2) . . ?
C76 C75 C80 118.1(2) . . ?
C5 C6 N1 117.1(2) . . ?
C7 C6 N1 122.7(2) . . ?
C7 C6 C5 120.2(2) . . ?
C36 C35 P1 122.9(2) . . ?
C40 C35 P1 119.6(3) . . ?
C40 C35 C36 116.8(3) . . ?
N9 C41 P1 109.03(17) . . ?
H41a C41 P1 109.88(8) . . ?
H41a C41 N9 109.88(13) . . ?
H41b C41 P1 109.88(9) . . ?
H41b C41 N9 109.88(14) . . ?
H41b C41 H41a 108.3 . . ?
H80 C80 C75 119.62(16) . . ?
C79 C80 C75 120.8(3) . . ?
C79 C80 H80 119.62(18) . . ?
N10 C81 P4 107.82(16) . . ?
H81a C81 P4 110.14(8) . . ?
H81a C81 N10 110.14(13) . . ?
H81b C81 P4 110.14(8) . . ?
H81b C81 N10 110.14(13) . . ?
H81b C81 H81a 108.5 . . ?
N9 C54 P2 111.91(17) . . ?
H54a C54 P2 109.23(8) . . ?
H54a C54 N9 109.23(14) . . ?
H54b C54 P2 109.23(8) . . ?
H54b C54 N9 109.23(13) . . ?
H54b C54 H54a 107.9 . . ?
H24 C24 N5 118.40(15) . . ?
C23 C24 N5 123.2(2) . . ?
C23 C24 H24 118.40(16) . . ?
C62 C61 H61 119.81(16) . . ?
C60 C61 H61 119.81(16) . . ?
C60 C61 C62 120.4(3) . . ?
C6 C5 N2 116.9(2) . . ?
C4 C5 N2 122.4(2) . . ?
C4 C5 C6 120.7(2) . . ?
C25 N8 C28 114.8(3) . . ?
C74 C69 P3 119.5(2) . . ?
C70 C69 P3 121.5(2) . . ?
C70 C69 C74 118.9(2) . . ?
C19 C18 C17 117.9(3) . . ?
C25 C18 C17 123.1(2) . . ?
C25 C18 C19 119.1(2) . . ?
H1 C1 N2 118.43(14) . . ?
C2 C1 N2 123.1(2) . . ?
C2 C1 H1 118.43(15) . . ?
C64 C65 H65 120.24(17) . . ?
C66 C65 H65 120.24(16) . . ?
C66 C65 C64 119.5(3) . . ?
C29 C34 P1 116.4(2) . . ?
C30 C34 P1 124.8(2) . . ?
C30 C34 C29 118.6(3) . . ?
C11 C7 C6 119.2(2) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C11 122.8(2) . . ?
C4 C12 N4 117.4(2) . . ?
C11 C12 N4 122.1(2) . . ?
C11 C12 C4 120.5(2) . . ?
C13 N4 C12 115.2(2) . . ?
H22 C22 C21 120.51(16) . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.51(17) . . ?
C12 C4 C5 118.9(2) . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C12 123.2(2) . . ?
H29 C29 C34 119.52(16) . . ?
C33 C29 C34 121.0(3) . . ?
C33 C29 H29 119.52(19) . . ?
C14 N3 C11 115.6(3) . . ?
C63 C68 H68 119.95(15) . . ?
C67 C68 H68 119.95(17) . . ?
C67 C68 C63 120.1(3) . . ?
C27 N7 C26 115.6(3) . . ?
N5 C20 C21 122.2(2) . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 N5 116.6(2) . . ?
C61 C62 C57 120.3(2) . . ?
H62 C62 C57 119.83(15) . . ?
H62 C62 C61 119.83(16) . . ?
H55a C55 N9 109.53(14) . . ?
H55b C55 N9 109.53(13) . . ?
H55b C55 H55a 108.1 . . ?
C56 C55 N9 110.6(2) . . ?
C56 C55 H55a 109.53(14) . . ?
C56 C55 H55b 109.53(14) . . ?
H64 C64 C65 119.52(17) . . ?
C63 C64 C65 121.0(3) . . ?
C63 C64 H64 119.52(15) . . ?
H66 C66 C65 119.77(16) . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H66 119.77(16) . . ?
C53 C48 P2 119.0(2) . . ?
C49 C48 P2 122.5(2) . . ?
C49 C48 C53 118.5(3) . . ?
N7 C26 C21 117.4(3) . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 N7 121.9(3) . . ?
C12 C11 C7 120.5(2) . . ?
N3 C11 C7 118.1(2) . . ?
N3 C11 C12 121.5(2) . . ?
H58 C58 C57 119.57(15) . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.57(17) . . ?
C43 C42 P2 117.5(2) . . ?
C47 C42 P2 123.8(2) . . ?
C47 C42 C43 118.8(2) . . ?
H53 C53 C48 119.29(15) . . ?
C52 C53 C48 121.4(3) . . ?
C52 C53 H53 119.29(18) . . ?
H28 C28 N8 118.13(18) . . ?
C27 C28 N8 123.7(3) . . ?
C27 C28 H28 118.13(18) . . ?
H60 C60 C61 120.24(16) . . ?
C59 C60 C61 119.5(3) . . ?
C59 C60 H60 120.24(16) . . ?
H17 C17 C18 120.48(17) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 120.48(16) . . ?
H74 C74 C69 119.78(16) . . ?
C73 C74 C69 120.4(3) . . ?
C73 C74 H74 119.78(18) . . ?
C70 C71 H71 120.12(17) . . ?
C72 C71 H71 120.12(17) . . ?
C72 C71 C70 119.8(3) . . ?
C45 C44 H44 120.06(18) . . ?
C43 C44 H44 120.06(19) . . ?
C43 C44 C45 119.9(3) . . ?
C55 C56 N10 115.2(2) . . ?
H56a C56 N10 108.48(13) . . ?
H56a C56 C55 108.48(14) . . ?
H56b C56 N10 108.48(14) . . ?
H56b C56 C55 108.48(14) . . ?
H56b C56 H56a 107.5 . . ?
C18 C19 N6 122.8(2) . . ?
C20 C19 N6 117.2(2) . . ?
C20 C19 C18 120.0(2) . . ?
C78 C77 H77 119.76(18) . . ?
C76 C77 H77 119.76(18) . . ?
C76 C77 C78 120.5(3) . . ?
H3 C3 C4 120.07(15) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.07(16) . . ?
C68 C63 P4 120.2(2) . . ?
C64 C63 P4 121.1(2) . . ?
C64 C63 C68 118.7(2) . . ?
C71 C70 C69 120.6(3) . . ?
H70 C70 C69 119.70(16) . . ?
H70 C70 C71 119.70(17) . . ?
N10 C82 P3 111.15(17) . . ?
H82a C82 P3 109.40(8) . . ?
H82a C82 N10 109.40(13) . . ?
H82b C82 P3 109.40(8) . . ?
H82b C82 N10 109.40(14) . . ?
H82b C82 H82a 108.0 . . ?
H33 C33 C29 119.97(19) . . ?
C32 C33 C29 120.1(3) . . ?
C32 C33 H33 120.0(2) . . ?
H45 C45 C44 119.86(18) . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.86(18) . . ?
H10 C10 N1 118.31(15) . . ?
C9 C10 N1 123.4(3) . . ?
C9 C10 H10 118.31(17) . . ?
H15 C15 N6 118.76(15) . . ?
C16 C15 N6 122.5(3) . . ?
C16 C15 H15 118.76(17) . . ?
C44 C43 C42 120.5(3) . . ?
H43 C43 C42 119.76(15) . . ?
H43 C43 C44 119.76(19) . . ?
H52 C52 C53 120.30(18) . . ?
C51 C52 C53 119.4(3) . . ?
C51 C52 H52 120.3(2) . . ?
C66 C67 C68 120.2(3) . . ?
H67 C67 C68 119.88(17) . . ?
H67 C67 C66 119.88(16) . . ?
C3 C2 C1 118.8(2) . . ?
H2 C2 C1 120.61(15) . . ?
H2 C2 C3 120.61(16) . . ?
H46 C46 C45 119.72(18) . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.72(19) . . ?
H49 C49 C48 120.14(17) . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.14(19) . . ?
H13 C13 N4 118.53(17) . . ?
C14 C13 N4 122.9(3) . . ?
C14 C13 H13 118.53(16) . . ?
H79 C79 C80 119.90(18) . . ?
C78 C79 C80 120.2(3) . . ?
C78 C79 H79 119.90(17) . . ?
C22 C23 C24 119.5(3) . . ?
H23 C23 C24 120.27(16) . . ?
H23 C23 C22 120.27(17) . . ?
H8 C8 C7 120.38(16) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.38(17) . . ?
C46 C47 C42 120.0(3) . . ?
H47 C47 C42 120.02(16) . . ?
H47 C47 C46 120.02(19) . . ?
H50 C50 C49 119.61(19) . . ?
C51 C50 C49 120.8(3) . . ?
C51 C50 H50 119.61(18) . . ?
C28 C27 N7 122.2(3) . . ?
H27 C27 N7 118.9(2) . . ?
H27 C27 C28 118.89(18) . . ?
H72 C72 C71 119.71(17) . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.71(18) . . ?
C13 C14 N3 122.7(3) . . ?
H14 C14 N3 118.65(17) . . ?
H14 C14 C13 118.65(16) . . ?
C18 C25 N8 117.9(3) . . ?
C26 C25 N8 121.6(3) . . ?
C26 C25 C18 120.5(2) . . ?
C60 C59 C58 120.3(3) . . ?
H59 C59 C58 119.87(17) . . ?
H59 C59 C60 119.87(16) . . ?
C79 C78 C77 119.6(3) . . ?
H78 C78 C77 120.18(18) . . ?
H78 C78 C79 120.18(17) . . ?
C15 C16 C17 119.7(3) . . ?
H16 C16 C17 120.13(16) . . ?
H16 C16 C15 120.13(17) . . ?
C8 C9 C10 119.3(3) . . ?
H9 C9 C10 120.33(17) . . ?
H9 C9 C8 120.33(17) . . ?
H32 C32 C33 119.9(2) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.90(19) . . ?
C77 C76 C75 120.8(3) . . ?
H76 C76 C75 119.62(16) . . ?
H76 C76 C77 119.62(18) . . ?
C50 C51 C52 120.2(3) . . ?
H51 C51 C52 119.9(2) . . ?
H51 C51 C50 119.92(18) . . ?
C38 C37 H37 119.8(2) . . ?
C36 C37 H37 119.8(2) . . ?
C36 C37 C38 120.4(3) . . ?
H38 C38 C37 120.1(2) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.1(2) . . ?
H31 C31 C32 119.97(19) . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0(2) . . ?
C31 C30 C34 120.1(3) . . ?
H30 C30 C34 119.96(18) . . ?
H30 C30 C31 120.0(2) . . ?
C72 C73 C74 119.7(3) . . ?
H73 C73 C74 120.17(18) . . ?
H73 C73 C72 120.17(18) . . ?
C37 C36 C35 120.9(3) . . ?
H36 C36 C35 119.57(18) . . ?
H36 C36 C37 119.6(2) . . ?
H39 C39 C38 120.0(2) . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0(3) . . ?
C39 C40 C35 122.3(4) . . ?
H40 C40 C35 118.8(2) . . ?
H40 C40 C39 118.8(3) . . ?
O4 Cl1 O3 110.7(3) . . ?
O1 Cl1 O3 108.94(16) . . ?
O1 Cl1 O4 108.9(3) . . ?
O2 Cl1 O3 110.6(2) . . ?
O2 Cl1 O4 110.6(3) . . ?
O2 Cl1 O1 106.97(19) . . ?
O6A Cl2A O7A 108.4(13) . . ?
O5A Cl2A O7A 109.5(14) . . ?
O5A Cl2A O6A 109.1(13) . . ?
O8A Cl2A O7A 108.6(12) . . ?
O8A Cl2A O6A 111.5(10) . . ?
O8A Cl2A O5A 109.8(12) . . ?
O4A Cl1A O3A 107(4) . . ?
O1A Cl1A O3A 113(3) . . ?
O1A Cl1A O4A 105(4) . . ?
O2A Cl1A O3A 120(3) . . ?
O2A Cl1A O4A 109(4) . . ?
O2A Cl1A O1A 103(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C5 C6 1.67(18) . . . . ?
Cu1 N2 C5 C4 -177.87(16) . . . . ?
Cu1 N2 C1 C2 178.6(2) . . . . ?
Cu1 N1 C6 C5 -5.03(18) . . . . ?
Cu1 N1 C6 C7 175.54(17) . . . . ?
Cu1 N1 C10 C9 -173.7(3) . . . . ?
Cu2 N5 C24 C23 178.5(2) . . . . ?
Cu2 N5 C20 C21 -179.46(16) . . . . ?
Cu2 N5 C20 C19 -0.16(18) . . . . ?
Cu2 N6 C19 C18 -178.54(16) . . . . ?
Cu2 N6 C19 C20 0.44(18) . . . . ?
Cu2 N6 C15 C16 179.9(2) . . . . ?
P4 C57 C62 C61 -173.8(2) . . . . ?
P4 C57 C58 C59 174.0(2) . . . . ?
P4 C81 N10 C56 -125.73(16) . . . . ?
P4 C81 N10 C82 97.53(17) . . . . ?
P4 C63 C68 C67 -179.0(2) . . . . ?
P4 C63 C64 C65 178.9(2) . . . . ?
P1 C35 C36 C37 -170.4(3) . . . . ?
P1 C35 C40 C39 170.4(4) . . . . ?
P1 C41 N9 C54 -84.74(18) . . . . ?
P1 C41 N9 C55 140.15(16) . . . . ?
P1 C34 C29 C33 -175.0(2) . . . . ?
P1 C34 C30 C31 175.5(3) . . . . ?
P2 C54 N9 C41 95.06(19) . . . . ?
P2 C54 N9 C55 -129.99(18) . . . . ?
P2 C48 C53 C52 178.6(2) . . . . ?
P2 C48 C49 C50 179.7(2) . . . . ?
P2 C42 C43 C44 -176.00(19) . . . . ?
P2 C42 C47 C46 176.2(2) . . . . ?
P3 C75 C80 C79 177.0(2) . . . . ?
P3 C75 C76 C77 -176.5(2) . . . . ?
P3 C69 C74 C73 177.9(2) . . . . ?
P3 C69 C70 C71 -176.4(2) . . . . ?
P3 C82 N10 C81 -82.98(19) . . . . ?
P3 C82 N10 C56 138.85(17) . . . . ?
C57 C62 C61 C60 0.1(3) . . . . ?
C57 C58 C59 C60 -0.1(3) . . . . ?
N9 C55 C56 N10 -163.9(2) . . . . ?
N2 C5 C6 N1 2.4(3) . . . . ?
N2 C5 C6 C7 -178.1(2) . . . . ?
N2 C5 C4 C12 178.1(2) . . . . ?
N2 C5 C4 C3 -1.2(3) . . . . ?
N2 C1 C2 C3 -1.0(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C21 C20 N5 C24 0.3(3) . . . . ?
C21 C20 C19 N6 179.1(2) . . . . ?
C21 C20 C19 C18 -1.9(3) . . . . ?
C21 C26 N7 C27 -178.8(3) . . . . ?
C21 C26 C25 N8 178.5(2) . . . . ?
C21 C26 C25 C18 -2.5(3) . . . . ?
N5 C24 C23 C22 1.4(3) . . . . ?
N5 C20 C19 N6 -0.2(3) . . . . ?
N5 C20 C19 C18 178.8(2) . . . . ?
N1 C6 C5 C4 -178.0(2) . . . . ?
N1 C6 C7 C11 178.8(3) . . . . ?
N1 C6 C7 C8 -0.9(3) . . . . ?
N1 C10 C9 C8 -0.2(4) . . . . ?
N6 C19 C18 C17 -1.8(3) . . . . ?
N6 C19 C18 C25 179.5(2) . . . . ?
N6 C15 C16 C17 -0.7(3) . . . . ?
C75 C80 C79 C78 -0.4(3) . . . . ?
C75 C76 C77 C78 0.1(3) . . . . ?
C6 C5 C4 C12 -1.4(3) . . . . ?
C6 C5 C4 C3 179.3(2) . . . . ?
C6 C7 C11 C12 -0.2(3) . . . . ?
C6 C7 C11 N3 180.0(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C35 C40 C39 C38 0.7(6) . . . . ?
C80 C79 C78 C77 -1.0(4) . . . . ?
C61 C60 C59 C58 -0.2(3) . . . . ?
C5 C4 C12 N4 -178.8(2) . . . . ?
C5 C4 C12 C11 0.6(3) . . . . ?
C5 C4 C3 C2 1.6(3) . . . . ?
N8 C28 C27 N7 -0.6(4) . . . . ?
N8 C25 C18 C17 1.9(3) . . . . ?
N8 C25 C18 C19 -179.4(2) . . . . ?
N8 C25 C26 N7 -1.9(3) . . . . ?
C69 C74 C73 C72 -2.2(4) . . . . ?
C69 C70 C71 C72 -0.7(3) . . . . ?
C18 C17 C16 C15 1.1(3) . . . . ?
C18 C25 C26 N7 177.1(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C65 C64 C63 C68 -0.4(3) . . . . ?
C65 C66 C67 C68 -0.4(3) . . . . ?
C34 C29 C33 C32 -1.2(3) . . . . ?
C34 C30 C31 C32 -0.7(4) . . . . ?
C7 C11 C12 N4 179.5(2) . . . . ?
C7 C11 C12 C4 0.2(3) . . . . ?
C7 C11 N3 C14 -179.1(3) . . . . ?
C7 C8 C9 C10 -0.0(4) . . . . ?
C12 N4 C13 C14 0.5(3) . . . . ?
C12 C4 C3 C2 -177.7(3) . . . . ?
C12 C11 N3 C14 1.0(3) . . . . ?
N4 C13 C14 N3 -0.0(4) . . . . ?
C29 C33 C32 C31 0.5(4) . . . . ?
C48 C53 C52 C51 1.7(3) . . . . ?
C48 C49 C50 C51 1.7(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C42 C47 C46 C45 0.6(3) . . . . ?
C53 C52 C51 C50 -0.7(3) . . . . ?
C74 C73 C72 C71 1.2(4) . . . . ?
C44 C45 C46 C47 1.1(4) . . . . ?
C33 C32 C31 C30 0.4(4) . . . . ?
C52 C51 C50 C49 -1.0(4) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 119 electrons were 
found in a volume of 395Å³ in 2 voids per unit cell. 
This is consistent with the presence of 0.5[CH2Cl2], 1[CH2Cl2] per Formula Unit 
which account for 126 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 118.3 40.8 '1 DCM'
2 0.500 0.500 0.000 277.2 77.9 '2 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl2 O7 1 1
Cl2 O6 1 2
Cl2 O5 1 6
Cl2 O8 1 5
O7 O6 1 9
O7 O5 1 10
O7 O8 1 3
O6 O5 1 7
O6 O8 1 4
O5 O8 1 8
Cl1 O3 1 13
Cl1 O4 1 20
Cl1 O1 1 14
Cl1 O2 1 12
O3 O4 1 16
O3 O1 1 11
O3 O2 1 17
O4 O1 1 15
O4 O2 1 18
O1 O2 1 19
Cl2A O7A 1 1
Cl2A O6A 1 2
Cl2A O5A 1 6
Cl2A O8A 1 5
O7A O6A 1 9
O7A O5A 1 10
O7A O8A 1 3
O6A O5A 1 7
O6A O8A 1 4
O5A O8A 1 8
Cl1A O3A 1 13
Cl1A O4A 1 20
Cl1A O1A 1 14
Cl1A O2A 1 12
O3A O4A 1 16
O3A O1A 1 11
O3A O2A 1 17
O4A O1A 1 15
O4A O2A 1 18
O1A O2A 1 19

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4640 0.0215 0.0215
2 0.0200 1.4452 0.0029 0.0029
3 0.0400 2.3429 0.0076 0.0076
4 0.0400 2.3381 0.0031 0.0031
5 0.0200 1.4073 0.0179 0.0179
6 0.0200 1.4016 0.0366 0.0366
7 0.0400 2.3169 0.0300 0.0300
8 0.0400 2.3095 0.0565 0.0565
9 0.0400 2.3564 0.0178 0.0178
10 0.0400 2.3422 0.0133 0.0133
11 0.0400 2.3804 0.0217 0.0217
12 0.0200 1.4036 0.0263 0.0263
13 0.0200 1.4250 0.0204 0.0204
14 0.0200 1.4663 0.0136 0.0136
15 0.0400 2.3278 0.0092 0.0092
16 0.0400 2.3270 0.0295 0.0295
17 0.0400 2.3859 0.0213 0.0213
18 0.0400 2.3206 0.0228 0.0228
19 0.0400 2.2740 0.0428 0.0428
20 0.0200 1.4345 0.0147 0.0147

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Cl2 O7 0.010000 -0.005381 -0.000866 0.002292
Cl2 O6 0.010000 0.007707 0.000650 0.000076
Cl2 O5 0.010000 0.004930 0.007640 0.004047
Cl2 O8 0.010000 0.005238 0.000421 0.001001
O7 O6 0.010000 -0.009343 -0.006011 -0.001642
O7 O5 0.010000 -0.022263 0.025854 -0.003170
O7 O8 0.010000 0.007243 -0.006577 0.000063
O6 O5 0.010000 0.005274 -0.017107 0.005151
O6 O8 0.010000 0.029487 0.007868 0.002821
O5 O8 0.010000 0.027250 -0.011843 0.001689
Cl2A O7A 0.001000 0.000003 -0.000061 -0.001995
Cl2A O6A 0.001000 0.000585 0.000273 -0.001610
Cl2A O5A 0.001000 0.000051 -0.000375 -0.001560
Cl2A O8A 0.001000 0.000487 0.001125 -0.001330
O7A O6A 0.001000 -0.002997 -0.003029 -0.003901
O7A O5A 0.001000 0.000923 -0.000409 -0.000064
O7A O8A 0.001000 0.001363 0.000620 -0.001703
O6A O5A 0.001000 0.001928 -0.002139 0.002231
O6A O8A 0.001000 0.007116 0.002889 -0.000110
O5A O8A 0.001000 0.001753 -0.002363 -0.002074
Cl1A O3A 0.001000 0.000134 0.000024 -0.000009
Cl1A O3A 0.001000 0.000134 0.000024 -0.000009
Cl1A O4A 0.001000 0.000048 -0.000122 -0.000072
Cl1A O4A 0.001000 0.000048 -0.000122 -0.000072
Cl1A O1A 0.001000 -0.000115 -0.000023 -0.000034
Cl1A O1A 0.001000 -0.000115 -0.000023 -0.000034
Cl1A O2A 0.001000 0.000003 -0.000028 -0.000094
Cl1A O2A 0.001000 0.000003 -0.000028 -0.000094
O3A O4A 0.001000 -0.000071 0.000391 0.000098
O3A O4A 0.001000 -0.000071 0.000391 0.000098
O3A O1A 0.001000 -0.000245 -0.000113 -0.000029
O3A O1A 0.001000 -0.000245 -0.000113 -0.000029
O3A O2A 0.001000 0.000002 -0.000190 0.000051
O3A O2A 0.001000 0.000002 -0.000190 0.000051
O4A O1A 0.001000 -0.000078 -0.000294 -0.000048
O4A O1A 0.001000 -0.000078 -0.000294 -0.000048
O4A O2A 0.001000 -0.000039 -0.000004 -0.000004
O4A O2A 0.001000 -0.000039 -0.000004 -0.000004
O1A O2A 0.001000 0.000623 -0.000577 0.000221
O1A O2A 0.001000 0.000623 -0.000577 0.000221

