# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_(CuIpz)3
_database_code_depnum_ccdc_archive 'CCDC 1821675'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H30 Cl3 Cu3 N6'
_chemical_formula_sum            'C45 H30 Cl3 Cu3 N6'
_chemical_formula_weight         951.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     4-Cl-CU
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1550(2)
_cell_length_b                   21.1155(3)
_cell_length_c                   14.4734(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.2710(18)
_cell_angle_gamma                90
_cell_volume                     3978.53(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7148
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.4870
_cell_measurement_theta_min      3.1790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16007
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  -7.00   1.00   20.00    --   18.94 -57.00  30.00   40
  2  ω    -19.00  56.00   1.00   20.00    --   18.94 -99.00   0.00   75
  3  ω    -77.00   2.00   1.00   20.00    --  -19.25 -37.00  90.00   79
  4  ω      1.00  46.00   1.00   20.00    --   18.94  77.00  60.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205249000
_diffrn_orient_matrix_UB_12      -0.0300064000
_diffrn_orient_matrix_UB_13      -0.0147244000
_diffrn_orient_matrix_UB_21      0.0303284000
_diffrn_orient_matrix_UB_22      -0.0144652000
_diffrn_orient_matrix_UB_23      0.0388039000
_diffrn_orient_matrix_UB_31      -0.0403037000
_diffrn_orient_matrix_UB_32      0.0044473000
_diffrn_orient_matrix_UB_33      0.0270319000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5945
_reflns_number_total             7002
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+1.3986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C32(H32), C11(H11), C37(H37), C41(H41), C39(H39), C12(H12),
 C35(H35), C20(H20), C15(H15), C13(H13), C24(H24), C29(H29), C33(H33), C42(H42),
  C44(H44), C14(H14), C26(H26), C27(H27), C21(H21), C23(H23), C36(H36),
 C31(H31), C38(H38), C25(H25), C17(H17), C18(H18), C43(H43), C30(H30), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu3 Cu 0.32868(2) 0.40065(2) 0.56352(2) 0.01979(9) Uani 1 1 d . . . . .
Cu1 Cu 0.17058(2) 0.51851(2) 0.56852(2) 0.01823(8) Uani 1 1 d . . . . .
Cu2 Cu 0.29894(2) 0.49728(2) 0.39688(2) 0.01905(9) Uani 1 1 d . . . . .
Cl1 Cl 0.01617(5) 0.69297(3) 0.28498(5) 0.02410(15) Uani 1 1 d . . . . .
Cl2 Cl 0.66899(5) 0.36728(3) 0.36635(5) 0.02730(16) Uani 1 1 d . . . . .
Cl3 Cl 0.19255(6) 0.37915(3) 0.90839(5) 0.03068(17) Uani 1 1 d . . . . .
N1 N 0.13914(15) 0.56434(9) 0.45785(14) 0.0162(5) Uani 1 1 d . . . . .
N4 N 0.42576(15) 0.40152(9) 0.48128(15) 0.0190(5) Uani 1 1 d . . . . .
N5 N 0.24040(15) 0.40662(9) 0.65320(14) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.18507(15) 0.54982(9) 0.38134(14) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.41498(15) 0.44676(9) 0.41304(14) 0.0184(5) Uani 1 1 d . . . . .
N6 N 0.19784(15) 0.46417(9) 0.67063(15) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.55907(17) 0.39589(11) 0.40406(18) 0.0181(6) Uani 1 1 d . . . . .
C40 C 0.12249(18) 0.51777(11) 0.79710(18) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.08495(18) 0.63276(11) 0.34547(18) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.01701(18) 0.64325(11) 0.50394(17) 0.0182(6) Uani 1 1 d . . . . .
C8 C 0.20115(18) 0.40419(11) 0.79665(17) 0.0187(6) Uani 1 1 d . . . . .
C9 C 0.17234(17) 0.46296(11) 0.75764(17) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.50440(18) 0.48770(12) 0.28687(18) 0.0201(6) Uani 1 1 d . . . . .
C28 C 0.55036(19) 0.31524(12) 0.53575(18) 0.0201(6) Uani 1 1 d . . . . .
C45 C 0.0500(2) 0.50949(13) 0.8568(2) 0.0276(7) Uani 1 1 d . . . . .
H45 H 0.0318 0.4679 0.8735 0.033 Uiso 1 1 calc R . . . .
C32 C 0.6914(2) 0.25647(13) 0.6188(2) 0.0325(7) Uani 1 1 d . . . . .
H32 H 0.7624 0.2534 0.6428 0.039 Uiso 1 1 calc R . . . .
C3 C 0.15301(18) 0.59101(11) 0.31179(18) 0.0181(6) Uani 1 1 d . . . . .
C11 C 0.0176(2) 0.70878(12) 0.51602(18) 0.0241(6) Uani 1 1 d . . . . .
H11 H 0.0586 0.7345 0.4821 0.029 Uiso 1 1 calc R . . . .
C4 C 0.49611(18) 0.44403(11) 0.36491(17) 0.0177(6) Uani 1 1 d . . . . .
C37 C 0.3138(2) 0.17324(13) 0.7190(2) 0.0310(7) Uani 1 1 d . . . . .
H37 H 0.3280 0.1292 0.7170 0.037 Uiso 1 1 calc R . . . .
C16 C 0.18805(19) 0.58722(13) 0.21961(18) 0.0229(6) Uani 1 1 d . . . . .
C41 C 0.1462(2) 0.57912(12) 0.77298(19) 0.0250(6) Uani 1 1 d . . . . .
H41 H 0.1962 0.5857 0.7327 0.030 Uiso 1 1 calc R . . . .
C39 C 0.23056(19) 0.26577(12) 0.64929(19) 0.0225(6) Uani 1 1 d . . . . .
H39 H 0.1875 0.2851 0.5987 0.027 Uiso 1 1 calc R . . . .
C12 C -0.0408(2) 0.73650(14) 0.5766(2) 0.0330(7) Uani 1 1 d . . . . .
H12 H -0.0399 0.7812 0.5841 0.040 Uiso 1 1 calc R . . . .
C34 C 0.27163(18) 0.30231(11) 0.72608(17) 0.0170(6) Uani 1 1 d . . . . .
C35 C 0.33476(19) 0.27300(12) 0.79906(19) 0.0242(6) Uani 1 1 d . . . . .
H35 H 0.3639 0.2970 0.8518 0.029 Uiso 1 1 calc R . . . .
C1 C 0.07745(17) 0.61486(11) 0.43662(18) 0.0165(5) Uani 1 1 d . . . . .
C20 C 0.2423(2) 0.52558(16) 0.0951(2) 0.0394(8) Uani 1 1 d . . . . .
H20 H 0.2567 0.4856 0.0699 0.047 Uiso 1 1 calc R . . . .
C15 C -0.04197(19) 0.60614(13) 0.55534(19) 0.0273(7) Uani 1 1 d . . . . .
H15 H -0.0421 0.5614 0.5490 0.033 Uiso 1 1 calc R . . . .
C13 C -0.1005(2) 0.69985(15) 0.6264(2) 0.0377(8) Uani 1 1 d . . . . .
H13 H -0.1412 0.7192 0.6676 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4807(2) 0.59192(13) 0.2170(2) 0.0320(7) Uani 1 1 d . . . . .
H24 H 0.4592 0.6347 0.2204 0.038 Uiso 1 1 calc R . . . .
C29 C 0.4843(2) 0.26606(13) 0.5514(2) 0.0295(7) Uani 1 1 d . . . . .
H29 H 0.4131 0.2695 0.5289 0.035 Uiso 1 1 calc R . . . .
C33 C 0.6545(2) 0.31012(12) 0.57084(19) 0.0256(6) Uani 1 1 d . . . . .
H33 H 0.7002 0.3437 0.5617 0.031 Uiso 1 1 calc R . . . .
C42 C 0.0984(2) 0.63077(13) 0.8064(2) 0.0305(7) Uani 1 1 d . . . . .
H42 H 0.1142 0.6723 0.7876 0.037 Uiso 1 1 calc R . . . .
C6 C 0.51452(17) 0.36979(11) 0.47698(18) 0.0178(6) Uani 1 1 d . . . . .
C44 C 0.0038(2) 0.56142(14) 0.8924(2) 0.0334(7) Uani 1 1 d . . . . .
H44 H -0.0444 0.5551 0.9345 0.040 Uiso 1 1 calc R . . . .
C14 C -0.1008(2) 0.63485(15) 0.6162(2) 0.0382(8) Uani 1 1 d . . . . .
H14 H -0.1415 0.6095 0.6509 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5493(2) 0.50862(15) 0.1339(2) 0.0360(8) Uani 1 1 d . . . . .
H26 H 0.5753 0.4940 0.0798 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5423(2) 0.46678(14) 0.20716(19) 0.0286(7) Uani 1 1 d . . . . .
H27 H 0.5633 0.4240 0.2027 0.034 Uiso 1 1 calc R . . . .
C21 C 0.2101(2) 0.52878(14) 0.1822(2) 0.0295(7) Uani 1 1 d . . . . .
H21 H 0.2032 0.4910 0.2165 0.035 Uiso 1 1 calc R . . . .
C7 C 0.24172(17) 0.36958(11) 0.72893(17) 0.0173(6) Uani 1 1 d . . . . .
C23 C 0.47345(19) 0.55092(12) 0.2909(2) 0.0240(6) Uani 1 1 d . . . . .
H23 H 0.4472 0.5660 0.3446 0.029 Uiso 1 1 calc R . . . .
C36 C 0.3551(2) 0.20850(13) 0.7948(2) 0.0319(7) Uani 1 1 d . . . . .
H36 H 0.3981 0.1887 0.8448 0.038 Uiso 1 1 calc R . . . .
C31 C 0.6260(2) 0.20709(14) 0.6322(2) 0.0383(8) Uani 1 1 d . . . . .
H31 H 0.6523 0.1698 0.6638 0.046 Uiso 1 1 calc R . . . .
C38 C 0.2520(2) 0.20158(13) 0.6462(2) 0.0298(7) Uani 1 1 d . . . . .
H38 H 0.2239 0.1772 0.5935 0.036 Uiso 1 1 calc R . . . .
C25 C 0.5190(2) 0.57074(15) 0.1388(2) 0.0368(8) Uani 1 1 d . . . . .
H25 H 0.5244 0.5989 0.0885 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2014(2) 0.64197(14) 0.1687(2) 0.0329(7) Uani 1 1 d . . . . .
H17 H 0.1887 0.6823 0.1939 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2332(2) 0.63793(17) 0.0813(2) 0.0438(9) Uani 1 1 d . . . . .
H18 H 0.2410 0.6754 0.0466 0.053 Uiso 1 1 calc R . . . .
C43 C 0.0274(2) 0.62196(13) 0.8673(2) 0.0317(7) Uani 1 1 d . . . . .
H43 H -0.0047 0.6574 0.8915 0.038 Uiso 1 1 calc R . . . .
C30 C 0.5218(2) 0.21211(14) 0.5995(2) 0.0404(8) Uani 1 1 d . . . . .
H30 H 0.4764 0.1788 0.6100 0.048 Uiso 1 1 calc R . . . .
C19 C 0.2534(2) 0.57989(18) 0.0450(2) 0.0449(9) Uani 1 1 d . . . . .
H19 H 0.2750 0.5773 -0.0148 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 N4 1.8670(19) . ?
Cu3 N5 1.8663(18) . ?
Cu1 N1 1.866(2) . ?
Cu1 N6 1.865(2) . ?
Cu2 N2 1.852(2) . ?
Cu2 N3 1.849(2) . ?
Cl1 C2 1.724(2) . ?
Cl2 C5 1.726(2) . ?
Cl3 C8 1.721(2) . ?
N1 N2 1.370(3) . ?
N1 C1 1.349(3) . ?
N4 N3 1.367(3) . ?
N4 C6 1.355(3) . ?
N5 N6 1.376(3) . ?
N5 C7 1.345(3) . ?
N2 C3 1.351(3) . ?
N3 C4 1.357(3) . ?
N6 C9 1.349(3) . ?
C5 C4 1.380(3) . ?
C5 C6 1.393(3) . ?
C40 C9 1.484(3) . ?
C40 C45 1.387(3) . ?
C40 C41 1.389(3) . ?
C2 C3 1.394(3) . ?
C2 C1 1.390(3) . ?
C10 C11 1.395(3) . ?
C10 C1 1.471(3) . ?
C10 C15 1.391(3) . ?
C8 C9 1.393(3) . ?
C8 C7 1.389(3) . ?
C22 C4 1.474(3) . ?
C22 C27 1.393(3) . ?
C22 C23 1.399(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.395(4) . ?
C28 C6 1.469(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(4) . ?
C32 C31 1.384(4) . ?
C3 C16 1.475(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.371(4) . ?
C37 C38 1.373(4) . ?
C16 C21 1.395(4) . ?
C16 C17 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C34 1.396(4) . ?
C39 C38 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C34 C35 1.391(4) . ?
C34 C7 1.476(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C19 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(4) . ?
C24 C25 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C33 H33 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.376(4) . ?
C14 H14 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C26 C25 1.376(4) . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.388(4) . ?
C38 H38 0.9500 . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C43 H43 0.9500 . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu3 N4 173.68(9) . . ?
N6 Cu1 N1 173.22(9) . . ?
N3 Cu2 N2 178.42(9) . . ?
N2 N1 Cu1 120.57(15) . . ?
C1 N1 Cu1 131.10(16) . . ?
C1 N1 N2 108.28(19) . . ?
N3 N4 Cu3 117.27(14) . . ?
C6 N4 Cu3 134.20(18) . . ?
C6 N4 N3 108.24(18) . . ?
N6 N5 Cu3 119.82(14) . . ?
C7 N5 Cu3 126.25(16) . . ?
C7 N5 N6 108.79(19) . . ?
N1 N2 Cu2 118.61(16) . . ?
C3 N2 Cu2 129.54(16) . . ?
C3 N2 N1 109.35(18) . . ?
N4 N3 Cu2 119.51(14) . . ?
C4 N3 Cu2 130.95(17) . . ?
C4 N3 N4 109.49(19) . . ?
N5 N6 Cu1 115.78(15) . . ?
C9 N6 Cu1 134.92(17) . . ?
C9 N6 N5 108.45(19) . . ?
C4 C5 Cl2 127.46(19) . . ?
C4 C5 C6 108.0(2) . . ?
C6 C5 Cl2 124.3(2) . . ?
C45 C40 C9 121.5(2) . . ?
C45 C40 C41 118.3(2) . . ?
C41 C40 C9 120.2(2) . . ?
C3 C2 Cl1 127.3(2) . . ?
C1 C2 Cl1 125.37(19) . . ?
C1 C2 C3 107.3(2) . . ?
C11 C10 C1 119.6(2) . . ?
C15 C10 C11 119.0(2) . . ?
C15 C10 C1 121.4(2) . . ?
C9 C8 Cl3 127.14(19) . . ?
C7 C8 Cl3 125.82(19) . . ?
C7 C8 C9 107.0(2) . . ?
N6 C9 C40 121.8(2) . . ?
N6 C9 C8 107.8(2) . . ?
C8 C9 C40 130.4(2) . . ?
C27 C22 C4 120.7(2) . . ?
C27 C22 C23 118.5(2) . . ?
C23 C22 C4 120.7(2) . . ?
C29 C28 C33 119.1(2) . . ?
C29 C28 C6 121.5(2) . . ?
C33 C28 C6 119.2(2) . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
N2 C3 C2 107.1(2) . . ?
N2 C3 C16 122.3(2) . . ?
C2 C3 C16 130.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
N3 C4 C5 106.9(2) . . ?
N3 C4 C22 121.1(2) . . ?
C5 C4 C22 132.0(2) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C21 C16 C3 120.6(2) . . ?
C21 C16 C17 118.6(2) . . ?
C17 C16 C3 120.8(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.4 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C34 120.6(3) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C39 C34 C7 118.7(2) . . ?
C35 C34 C39 118.6(2) . . ?
C35 C34 C7 122.6(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
N1 C1 C2 108.0(2) . . ?
N1 C1 C10 122.4(2) . . ?
C2 C1 C10 129.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C10 C15 H15 120.1 . . ?
C10 C15 C14 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
N4 C6 C5 107.4(2) . . ?
N4 C6 C28 124.6(2) . . ?
C5 C6 C28 127.9(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(3) . . ?
C22 C27 C26 120.0(3) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
N5 C7 C8 107.9(2) . . ?
N5 C7 C34 120.6(2) . . ?
C8 C7 C34 131.1(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(2) . . ?
C44 C43 H43 120.3 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?

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
Cu3 N4 N3 Cu2 -7.3(2) . . . . ?
Cu3 N4 N3 C4 174.91(16) . . . . ?
Cu3 N4 C6 C5 -173.77(19) . . . . ?
Cu3 N4 C6 C28 10.0(4) . . . . ?
Cu3 N5 N6 Cu1 32.6(2) . . . . ?
Cu3 N5 N6 C9 -156.30(17) . . . . ?
Cu3 N5 C7 C8 153.19(17) . . . . ?
Cu3 N5 C7 C34 -33.2(3) . . . . ?
Cu1 N1 N2 Cu2 -13.8(2) . . . . ?
Cu1 N1 N2 C3 -177.57(16) . . . . ?
Cu1 N1 C1 C2 177.09(17) . . . . ?
Cu1 N1 C1 C10 -2.0(3) . . . . ?
Cu1 N6 C9 C40 -10.1(4) . . . . ?
Cu1 N6 C9 C8 169.87(19) . . . . ?
Cu2 N2 C3 C2 -161.40(17) . . . . ?
Cu2 N2 C3 C16 19.3(4) . . . . ?
Cu2 N3 C4 C5 -177.45(18) . . . . ?
Cu2 N3 C4 C22 2.5(3) . . . . ?
Cl1 C2 C3 N2 -176.87(19) . . . . ?
Cl1 C2 C3 C16 2.4(4) . . . . ?
Cl1 C2 C1 N1 177.07(17) . . . . ?
Cl1 C2 C1 C10 -3.9(4) . . . . ?
Cl2 C5 C4 N3 175.17(18) . . . . ?
Cl2 C5 C4 C22 -4.8(4) . . . . ?
Cl2 C5 C6 N4 -175.23(18) . . . . ?
Cl2 C5 C6 C28 0.8(4) . . . . ?
Cl3 C8 C9 N6 176.27(19) . . . . ?
Cl3 C8 C9 C40 -3.7(4) . . . . ?
Cl3 C8 C7 N5 -176.36(18) . . . . ?
Cl3 C8 C7 C34 11.0(4) . . . . ?
N1 N2 C3 C2 0.1(3) . . . . ?
N1 N2 C3 C16 -179.3(2) . . . . ?
N4 N3 C4 C5 0.0(3) . . . . ?
N4 N3 C4 C22 180.0(2) . . . . ?
N5 N6 C9 C40 -178.8(2) . . . . ?
N5 N6 C9 C8 1.2(3) . . . . ?
N2 N1 C1 C2 -0.3(3) . . . . ?
N2 N1 C1 C10 -179.4(2) . . . . ?
N2 C3 C16 C21 32.7(4) . . . . ?
N2 C3 C16 C17 -146.2(3) . . . . ?
N3 N4 C6 C5 -0.3(3) . . . . ?
N3 N4 C6 C28 -176.5(2) . . . . ?
N6 N5 C7 C8 -1.1(3) . . . . ?
N6 N5 C7 C34 172.5(2) . . . . ?
C40 C45 C44 C43 1.6(5) . . . . ?
C40 C41 C42 C43 1.9(4) . . . . ?
C2 C3 C16 C21 -146.4(3) . . . . ?
C2 C3 C16 C17 34.6(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C15 C14 C13 -0.5(4) . . . . ?
C9 C40 C45 C44 -179.6(3) . . . . ?
C9 C40 C41 C42 177.9(3) . . . . ?
C9 C8 C7 N5 1.8(3) . . . . ?
C9 C8 C7 C34 -170.9(2) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C45 C40 C9 N6 145.1(3) . . . . ?
C45 C40 C9 C8 -34.9(4) . . . . ?
C45 C40 C41 C42 -0.7(4) . . . . ?
C45 C44 C43 C42 -0.4(5) . . . . ?
C32 C31 C30 C29 1.6(5) . . . . ?
C3 C2 C1 N1 0.4(3) . . . . ?
C3 C2 C1 C10 179.4(2) . . . . ?
C3 C16 C21 C20 179.5(3) . . . . ?
C3 C16 C17 C18 -179.2(3) . . . . ?
C11 C10 C1 N1 132.8(3) . . . . ?
C11 C10 C1 C2 -46.0(4) . . . . ?
C11 C10 C15 C14 1.3(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C4 C5 C6 N4 0.3(3) . . . . ?
C4 C5 C6 C28 176.4(2) . . . . ?
C4 C22 C27 C26 179.8(2) . . . . ?
C4 C22 C23 C24 -179.6(2) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C41 C40 C9 N6 -33.5(4) . . . . ?
C41 C40 C9 C8 146.5(3) . . . . ?
C41 C40 C45 C44 -1.0(4) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C39 C34 C35 C36 -0.5(3) . . . . ?
C39 C34 C7 N5 -45.4(3) . . . . ?
C39 C34 C7 C8 126.5(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C34 C39 C38 C37 0.2(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C34 C7 N5 138.1(2) . . . . ?
C35 C34 C7 C8 -50.0(4) . . . . ?
C1 N1 N2 Cu2 163.95(16) . . . . ?
C1 N1 N2 C3 0.2(3) . . . . ?
C1 C2 C3 N2 -0.3(3) . . . . ?
C1 C2 C3 C16 179.0(3) . . . . ?
C1 C10 C11 C12 178.1(2) . . . . ?
C1 C10 C15 C14 -177.9(3) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C15 C10 C1 N1 -47.9(4) . . . . ?
C15 C10 C1 C2 133.2(3) . . . . ?
C29 C28 C33 C32 1.2(4) . . . . ?
C29 C28 C6 N4 44.9(4) . . . . ?
C29 C28 C6 C5 -130.5(3) . . . . ?
C33 C28 C29 C30 -1.3(4) . . . . ?
C33 C28 C6 N4 -140.2(3) . . . . ?
C33 C28 C6 C5 44.4(4) . . . . ?
C33 C32 C31 C30 -1.8(5) . . . . ?
C6 N4 N3 Cu2 178.00(16) . . . . ?
C6 N4 N3 C4 0.2(3) . . . . ?
C6 C5 C4 N3 -0.2(3) . . . . ?
C6 C5 C4 C22 179.8(3) . . . . ?
C6 C28 C29 C30 173.7(3) . . . . ?
C6 C28 C33 C32 -173.9(2) . . . . ?
C27 C22 C4 N3 -141.5(3) . . . . ?
C27 C22 C4 C5 38.5(4) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C27 C26 C25 C24 -0.3(5) . . . . ?
C21 C16 C17 C18 1.9(4) . . . . ?
C21 C20 C19 C18 0.4(5) . . . . ?
C7 N5 N6 Cu1 -171.19(16) . . . . ?
C7 N5 N6 C9 -0.1(3) . . . . ?
C7 C8 C9 N6 -1.9(3) . . . . ?
C7 C8 C9 C40 178.1(2) . . . . ?
C7 C34 C35 C36 176.0(2) . . . . ?
C23 C22 C4 N3 37.9(4) . . . . ?
C23 C22 C4 C5 -142.2(3) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C38 C37 C36 C35 0.3(4) . . . . ?
C38 C39 C34 C35 0.3(3) . . . . ?
C38 C39 C34 C7 -176.4(2) . . . . ?
C25 C24 C23 C22 -0.2(4) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C17 C16 C21 C20 -1.6(4) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C19 C20 C21 C16 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_[CuIIpz(OMe)]6+H2O+24H
_database_code_depnum_ccdc_archive 'CCDC 1821680'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C95 H76 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C95 H76 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2075.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6
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'

_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                   29.0987(5)
_cell_length_b                   16.5408(4)
_cell_length_c                   19.3641(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1236(18)
_cell_angle_gamma                90
_cell_volume                     9175.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8681
_cell_measurement_temperature    120(14)
_cell_measurement_theta_max      28.9970
_cell_measurement_theta_min      3.7090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      120(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   57.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00    8.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   49.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521   77.0000    0.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0006709000
_diffrn_orient_matrix_UB_12      -0.0414790000
_diffrn_orient_matrix_UB_13      -0.0089855000
_diffrn_orient_matrix_UB_21      -0.0021172000
_diffrn_orient_matrix_UB_22      0.0105168000
_diffrn_orient_matrix_UB_23      -0.0359265000
_diffrn_orient_matrix_UB_31      0.0246782000
_diffrn_orient_matrix_UB_32      0.0020120000
_diffrn_orient_matrix_UB_33      0.0037305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7311
_reflns_number_total             8068
_reflns_odcompleteness_completeness 99.72
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8068
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.049
_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)+(0.0690P)²+76.4620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C48A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C30A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C22B) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C27B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2B) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C22B) = Uanis(C22A)
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(C25B) = Uanis(C25A)
Uanis(C24B) = Uanis(C24A)
Uanis(C23A) = Uanis(C23B)
Uanis(C28A) = Uanis(C28B)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31A) = Uanis(C31B)
Uanis(C30B) = Uanis(C30A)
Uanis(C29B) = Uanis(C29A)
Uanis(C6A) = Uanis(C6B)
Uanis(C5B) = Uanis(C5A)
Uanis(C4A) = Uanis(C4B)
Uanis(O3A) = Uanis(O3B)
3. Others
 Fixed Sof: Cl2B(0.5) O3B(0.5) C5B(0.5) C22A(0.5) C27A(0.5) H27A(0.5)
 C26A(0.5) H26A(0.5) C25A(0.5) H25A(0.5) C24A(0.5) H24A(0.5) C23A(0.5)
 H23A(0.5) C6A(0.5) C4A(0.5) O3A(0.5) H3A(0.5) C48A(0.5) H48A(0.5) H48B(0.5)
 H48C(0.5) C22B(0.5) C27B(0.5) H27B(0.5) C26B(0.5) H26B(0.5) C25B(0.5)
 H25B(0.5) C24B(0.5) H24B(0.5) C23B(0.5) H23B(0.5) C28A(0.5) C29A(0.5)
 H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5) C32A(0.5) H32A(0.5)
 C33A(0.5) H33A(0.5) C28B(0.5) C33B(0.5) H33B(0.5) C32B(0.5) H32B(0.5)
 C31B(0.5) H31B(0.5) C30B(0.5) H30B(0.5) C29B(0.5) H29B(0.5) C6B(0.5) C5A(0.5)
 C4B(0.5) Cl2A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C18(H18), C39(H39), C17(H17), C11(H11), C12(H12),
 C20(H20), C14(H14), C35(H35), C15(H15), C27A(H27A), C26A(H26A), C25A(H25A),
 C24A(H24A), C23A(H23A), C36(H36), C41(H41), C38(H38), C13(H13), C45(H45),
 C42(H42), C37(H37), C44(H44), C43(H43), O3A(H3A), C27B(H27B), C26B(H26B),
 C25B(H25B), C24B(H24B), C23B(H23B), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C33B(H33B), C32B(H32B), C31B(H31B), C30B(H30B),
 C29B(H29B)
4.b Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A), C22B(C27B,C26B,C25B,C24B,C23B), C28A(C29A,
 C30A,C31A,C32A,C33A), C28B(C33B,C32B,C31B,C30B,C29B)
4.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48A(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu2 Cu 0.10179(2) 0.32187(3) 0.22399(3) 0.02418(15) Uani 1 1 d . . . . .
Cu1 Cu 0.05311(2) 0.16595(3) 0.24769(2) 0.02176(14) Uani 1 1 d . . . . .
Cu3 Cu 0.04699(2) 0.47827(4) 0.22796(3) 0.03163(16) Uani 1 1 d . . . . .
Cl1 Cl -0.02978(4) -0.07262(7) 0.04465(7) 0.0403(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22956(4) 0.54017(9) 0.39473(9) 0.0567(4) Uani 1 1 d . . . . .
Cl2B Cl 0.1453(2) 0.5045(4) -0.0088(3) 0.0742(15) Uani 0.5 1 d . U P A 2
O1 O 0.06317(11) 0.23995(19) 0.17473(15) 0.0320(7) Uani 1 1 d . . . . .
O2 O 0.09476(10) 0.24531(18) 0.29643(14) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.01275(11) 0.0945(2) 0.18195(18) 0.0249(7) Uani 1 1 d . . . . .
N1 N -0.03437(11) 0.1058(2) 0.17363(18) 0.0253(7) Uani 1 1 d . . . . .
N5 N 0.13428(11) 0.4062(2) 0.28378(19) 0.0263(8) Uani 1 1 d . . . . .
N6 N 0.11106(12) 0.4783(2) 0.2810(2) 0.0289(8) Uani 1 1 d . . . . .
C8 C 0.18033(15) 0.4956(3) 0.3470(3) 0.0362(11) Uani 1 1 d . . . . .
C19 C 0.16140(16) -0.0561(3) 0.1680(3) 0.0396(12) Uani 1 1 d . . . . .
H19 H 0.1925 -0.0761 0.1758 0.047 Uiso 1 1 calc R . . . .
O3B O 0.0179(4) 0.4634(5) 0.3142(5) 0.0342(15) Uani 0.5 1 d . U P B 1
C2 C -0.02071(15) 0.0047(3) 0.1048(2) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.07148(13) 0.4603(2) 0.1396(2) 0.0334(9) Uani 1 1 d . . . . .
N3 N 0.10004(13) 0.3958(2) 0.1429(2) 0.0302(8) Uani 1 1 d . . . . .
C5B C 0.1207(9) 0.4726(10) 0.0615(11) 0.029(3) Uani 0.5 1 d . . P A 2
C34 C 0.21130(15) 0.3496(3) 0.3346(3) 0.0315(10) Uani 1 1 d . . . . .
C7 C 0.17716(14) 0.4157(3) 0.3236(2) 0.0282(9) Uani 1 1 d . . . . .
C16 C 0.07014(14) 0.0028(3) 0.1458(2) 0.0266(9) Uani 1 1 d . . . . .
C21 C 0.10776(15) 0.0551(3) 0.1478(2) 0.0306(10) Uani 1 1 d . . . . .
H21 H 0.1023 0.1115 0.1411 0.037 Uiso 1 1 calc R . . . .
C10 C -0.10650(14) 0.0467(3) 0.1065(2) 0.0282(9) Uani 1 1 d . . . . .
C1 C -0.05540(14) 0.0509(3) 0.1266(2) 0.0254(9) Uani 1 1 d . . . . .
C18 C 0.12478(18) -0.1086(3) 0.1654(3) 0.0429(12) Uani 1 1 d . . . . .
H18 H 0.1305 -0.1650 0.1710 0.052 Uiso 1 1 calc R . . . .
C39 C 0.21872(18) 0.3011(3) 0.2792(3) 0.0429(12) Uani 1 1 d . . . . .
H39 H 0.2014 0.3106 0.2336 0.051 Uiso 1 1 calc R . . . .
C3 C 0.02202(14) 0.0327(2) 0.1416(2) 0.0248(9) Uani 1 1 d . . . . .
C17 C 0.07898(16) -0.0796(3) 0.1545(3) 0.0355(10) Uani 1 1 d . . . . .
H17 H 0.0537 -0.1164 0.1530 0.043 Uiso 1 1 calc R . . . .
C9 C 0.13850(15) 0.5337(3) 0.3191(3) 0.0329(10) Uani 1 1 d . . . . .
C11 C -0.12740(15) 0.0482(3) 0.0360(2) 0.0326(10) Uani 1 1 d . . . . .
H11 H -0.1085 0.0496 0.0007 0.039 Uiso 1 1 calc R . . . .
C12 C -0.17577(17) 0.0477(4) 0.0171(3) 0.0429(12) Uani 1 1 d . . . . .
H12 H -0.1899 0.0483 -0.0310 0.052 Uiso 1 1 calc R . . . .
C20 C 0.15327(16) 0.0258(3) 0.1594(2) 0.0361(11) Uani 1 1 d . . . . .
H20 H 0.1788 0.0621 0.1614 0.043 Uiso 1 1 calc R . . . .
C14 C -0.18279(17) 0.0431(4) 0.1389(3) 0.0517(15) Uani 1 1 d . . . . .
H14 H -0.2018 0.0414 0.1741 0.062 Uiso 1 1 calc R . . . .
C35 C 0.23696(16) 0.3335(3) 0.4016(3) 0.0410(12) Uani 1 1 d . . . . .
H35 H 0.2323 0.3658 0.4404 0.049 Uiso 1 1 calc R . . . .
C15 C -0.13459(16) 0.0424(3) 0.1578(3) 0.0402(12) Uani 1 1 d . . . . .
H15 H -0.1206 0.0390 0.2059 0.048 Uiso 1 1 calc R . . . .
C40 C 0.12285(16) 0.6183(3) 0.3236(3) 0.0404(12) Uani 1 1 d . . . . .
C22A C 0.1717(2) 0.3581(4) 0.0953(4) 0.0349(17) Uani 0.5 1 d . U P C 1
C27A C 0.1644(2) 0.2751(4) 0.0899(4) 0.0416(17) Uani 0.5 1 d G U P C 1
H27A H 0.1338 0.2538 0.0876 0.050 Uiso 0.5 1 calc R . P C 1
C26A C 0.2017(3) 0.2234(3) 0.0877(5) 0.062(2) Uani 0.5 1 d G U P C 1
H26A H 0.1967 0.1667 0.0840 0.074 Uiso 0.5 1 calc R . P C 1
C25A C 0.2464(2) 0.2546(5) 0.0910(5) 0.088(4) Uani 0.5 1 d G . P C 1
H25A H 0.2720 0.2193 0.0896 0.106 Uiso 0.5 1 calc R . P C 1
C24A C 0.25374(19) 0.3376(5) 0.0965(5) 0.067(3) Uani 0.5 1 d G . P C 1
H24A H 0.2843 0.3590 0.0988 0.081 Uiso 0.5 1 calc R . P C 1
C23A C 0.2164(2) 0.3893(4) 0.0987(5) 0.060(3) Uani 0.5 1 d G . P C 1
H23A H 0.2214 0.4460 0.1024 0.072 Uiso 0.5 1 calc R . P C 1
C6A C 0.0791(8) 0.515(2) 0.0964(15) 0.029(3) Uani 0.5 1 d . U P C 1
C4A C 0.1334(7) 0.4173(10) 0.1039(10) 0.027(3) Uani 0.5 1 d . U P C 1
C36 C 0.26901(19) 0.2707(4) 0.4113(3) 0.0545(15) Uani 1 1 d . . . . .
H36 H 0.2862 0.2602 0.4568 0.065 Uiso 1 1 calc R . . . .
C41 C 0.0939(2) 0.6521(3) 0.2669(3) 0.0522(14) Uani 1 1 d . . . . .
H41 H 0.0849 0.6214 0.2253 0.063 Uiso 1 1 calc R . . . .
C47 C 0.1130(2) 0.2492(4) 0.3694(2) 0.0476(14) Uani 1 1 d . . . . .
H47A H 0.1436 0.2227 0.3789 0.071 Uiso 1 1 calc GR . . . .
H47B H 0.0916 0.2217 0.3956 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.1163 0.3059 0.3841 0.071 Uiso 1 1 calc GR . . . .
C38 C 0.2513(2) 0.2387(4) 0.2898(4) 0.0596(16) Uani 1 1 d . . . . .
H38 H 0.2565 0.2065 0.2512 0.072 Uiso 1 1 calc R . . . .
C13 C -0.20330(17) 0.0462(4) 0.0686(3) 0.0511(15) Uani 1 1 d . . . . .
H13 H -0.2363 0.0473 0.0558 0.061 Uiso 1 1 calc R . . . .
C45 C 0.1357(2) 0.6641(4) 0.3845(4) 0.065(2) Uani 1 1 d . . . . .
H45 H 0.1549 0.6410 0.4244 0.078 Uiso 1 1 calc R . . . .
C42 C 0.0778(3) 0.7313(4) 0.2703(4) 0.0663(18) Uani 1 1 d . . . . .
H42 H 0.0572 0.7537 0.2315 0.080 Uiso 1 1 calc R . . . .
C37 C 0.2761(2) 0.2237(4) 0.3558(4) 0.0615(17) Uani 1 1 d . . . . .
H37 H 0.2980 0.1807 0.3629 0.074 Uiso 1 1 calc R . . . .
C44 C 0.1204(2) 0.7439(4) 0.3866(5) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.1298 0.7754 0.4277 0.092 Uiso 1 1 calc R . . . .
C43 C 0.0918(3) 0.7771(4) 0.3300(5) 0.074(2) Uani 1 1 d . . . . .
H43 H 0.0816 0.8315 0.3317 0.089 Uiso 1 1 calc R . . . .
C46 C 0.0333(3) 0.2471(4) 0.1088(3) 0.073(2) Uani 1 1 d . . . . .
H46A H 0.0013 0.2571 0.1159 0.109 Uiso 1 1 calc GR . . . .
H46B H 0.0343 0.1969 0.0821 0.109 Uiso 1 1 calc GR . . . .
H46C H 0.0438 0.2922 0.0826 0.109 Uiso 1 1 calc GR . . . .
O3A O 0.0179(4) 0.4935(5) 0.3033(5) 0.0342(15) Uani 0.5 1 d . U P B 2
H3A H 0.0326 0.5067 0.3497 0.041 Uiso 0.5 1 calc R . P B 2
C48A C 0.0384(4) 0.4358(11) 0.3803(6) 0.071(4) Uani 0.5 1 d . U P B 1
H48A H 0.0528 0.3830 0.3759 0.106 Uiso 0.5 1 calc GR . P B 1
H48B H 0.0146 0.4308 0.4100 0.106 Uiso 0.5 1 calc GR . P B 1
H48C H 0.0624 0.4744 0.4016 0.106 Uiso 0.5 1 calc GR . P B 1
C22B C 0.1573(2) 0.3243(4) 0.0808(4) 0.0349(17) Uani 0.5 1 d . U P A 2
C27B C 0.13390(19) 0.2527(4) 0.0599(4) 0.0416(17) Uani 0.5 1 d G U P A 2
H27B H 0.1009 0.2501 0.0559 0.050 Uiso 0.5 1 calc R . P A 2
C26B C 0.1587(3) 0.1851(4) 0.0448(5) 0.062(2) Uani 0.5 1 d G . P A 2
H26B H 0.1427 0.1362 0.0305 0.074 Uiso 0.5 1 calc R . P A 2
C25B C 0.2070(3) 0.1890(4) 0.0507(5) 0.088(4) Uani 0.5 1 d G U P A 2
H25B H 0.2239 0.1428 0.0403 0.106 Uiso 0.5 1 calc R . P A 2
C24B C 0.2304(2) 0.2605(5) 0.0716(5) 0.067(3) Uani 0.5 1 d G . P A 2
H24B H 0.2634 0.2632 0.0756 0.081 Uiso 0.5 1 calc R . P A 2
C23B C 0.2056(2) 0.3282(4) 0.0867(4) 0.060(3) Uani 0.5 1 d G . P A 2
H23B H 0.2216 0.3771 0.1010 0.072 Uiso 0.5 1 calc R . P A 2
C28A C 0.0487(2) 0.5835(4) 0.0753(4) 0.034(2) Uani 0.5 1 d . . P C 1
C29A C 0.0676(2) 0.6605(4) 0.0736(5) 0.051(2) Uani 0.5 1 d G . P C 1
H29A H 0.1005 0.6672 0.0792 0.062 Uiso 0.5 1 calc R . P C 1
C30A C 0.0385(3) 0.7276(3) 0.0637(5) 0.068(3) Uani 0.5 1 d G U P C 1
H30A H 0.0514 0.7802 0.0625 0.082 Uiso 0.5 1 calc R . P C 1
C31A C -0.0096(3) 0.7178(4) 0.0554(5) 0.078(4) Uani 0.5 1 d G . P C 1
H31A H -0.0295 0.7636 0.0486 0.093 Uiso 0.5 1 calc R . P C 1
C32A C -0.0286(2) 0.6408(5) 0.0571(4) 0.066(3) Uani 0.5 1 d G . P C 1
H32A H -0.0614 0.6341 0.0515 0.079 Uiso 0.5 1 calc R . P C 1
C33A C 0.0006(2) 0.5737(4) 0.0671(4) 0.050(2) Uani 0.5 1 d G . P C 1
H33A H -0.0123 0.5211 0.0682 0.059 Uiso 0.5 1 calc R . P C 1
C28B C 0.0709(2) 0.5978(3) 0.0779(4) 0.034(2) Uani 0.5 1 d . . P A 2
C33B C 0.0258(2) 0.6222(5) 0.0825(4) 0.050(2) Uani 0.5 1 d G . P A 2
H33B H 0.0044 0.5846 0.0958 0.059 Uiso 0.5 1 calc R . P A 2
C32B C 0.0122(3) 0.7018(5) 0.0675(5) 0.066(3) Uani 0.5 1 d G . P A 2
H32B H -0.0186 0.7185 0.0706 0.079 Uiso 0.5 1 calc R . P A 2
C31B C 0.0436(3) 0.7569(4) 0.0479(5) 0.078(4) Uani 0.5 1 d G . P A 2
H31B H 0.0343 0.8112 0.0376 0.093 Uiso 0.5 1 calc R . P A 2
C30B C 0.0887(3) 0.7324(4) 0.0433(5) 0.068(3) Uani 0.5 1 d G . P A 2
H30B H 0.1102 0.7701 0.0299 0.082 Uiso 0.5 1 calc R . P A 2
C29B C 0.1023(2) 0.6529(4) 0.0583(4) 0.051(2) Uani 0.5 1 d G . P A 2
H29B H 0.1331 0.6362 0.0552 0.062 Uiso 0.5 1 calc R . P A 2
C6B C 0.0872(8) 0.512(2) 0.0894(15) 0.029(3) Uani 0.5 1 d . . P A 2
C5A C 0.1195(9) 0.4909(10) 0.0720(11) 0.029(3) Uani 0.5 1 d . U P C 1
C4B C 0.1273(7) 0.3994(10) 0.0933(10) 0.027(3) Uani 0.5 1 d . . P A 2
Cl2A Cl 0.14715(17) 0.5370(2) 0.0095(2) 0.0440(9) Uani 0.5 1 d . U P C 1


_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
Cu2 Cu1 3.0161(7) . ?
Cu2 Cu3 3.0470(7) . ?
Cu2 O1 1.906(3) . ?
Cu2 O2 1.927(3) . ?
Cu2 N5 1.948(4) . ?
Cu2 N3 1.984(4) . ?
Cu1 O1 1.930(3) . ?
Cu1 O2 1.918(3) . ?
Cu1 N2 1.967(3) . ?
Cu1 N1 1.975(3) 2 ?
Cu3 Cu3 3.0045(10) 2 ?
Cu3 N6 1.964(4) . ?
Cu3 O3B 1.937(10) 2 ?
Cu3 O3B 2.015(10) . ?
Cu3 N4 1.988(4) . ?
Cu3 O3A 1.895(10) 2 ?
Cu3 O3A 1.830(11) . ?
Cl1 C2 1.718(4) . ?
Cl3 C8 1.728(4) . ?
Cl2B C5B 1.73(2) . ?
O1 C46 1.418(6) . ?
O2 C47 1.421(5) . ?
N2 N1 1.365(5) . ?
N2 C3 1.343(5) . ?
N1 Cu1 1.975(3) 2 ?
N1 C1 1.354(5) . ?
N5 N6 1.367(5) . ?
N5 C7 1.356(5) . ?
N6 C9 1.347(6) . ?
C8 C7 1.395(7) . ?
C8 C9 1.393(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.368(7) . ?
C19 C20 1.381(7) . ?
O3B Cu3 1.937(10) 2 ?
O3B C48A 1.391(15) . ?
C2 C1 1.390(6) . ?
C2 C3 1.399(6) . ?
N4 N3 1.347(5) . ?
N4 C6A 1.28(3) . ?
N4 C6B 1.43(3) . ?
N3 C4A 1.38(2) . ?
N3 C4B 1.35(2) . ?
C5B C6B 1.36(3) . ?
C5B C4B 1.36(3) . ?
C34 C7 1.468(6) . ?
C34 C39 1.385(7) . ?
C34 C35 1.404(7) . ?
C16 C21 1.392(6) . ?
C16 C3 1.474(6) . ?
C16 C17 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(6) . ?
C10 C1 1.471(6) . ?
C10 C11 1.393(6) . ?
C10 C15 1.395(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.392(8) . ?
C17 H17 0.9500 . ?
C9 C40 1.479(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C20 H20 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(7) . ?
C14 C13 1.387(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(8) . ?
C15 H15 0.9500 . ?
C40 C41 1.379(8) . ?
C40 C45 1.397(8) . ?
C22A C27A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A C4A 1.51(2) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C6A C28A 1.45(3) . ?
C6A C5A 1.40(3) . ?
C4A C5A 1.39(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.376(9) . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.397(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(10) . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.369(11) . ?
C43 H43 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O3A Cu3 1.895(10) 2 ?
O3A H3A 0.9500 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C22B C27B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B C4B 1.562(19) . ?
C27B H27B 0.9500 . ?
C27B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C28B C33B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B C6B 1.49(3) . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C5A Cl2A 1.74(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Cu2 Cu3 117.40(2) . . ?
O1 Cu2 Cu1 38.45(9) . . ?
O1 Cu2 Cu3 110.55(10) . . ?
O1 Cu2 O2 76.61(12) . . ?
O1 Cu2 N5 171.27(14) . . ?
O1 Cu2 N3 96.39(14) . . ?
O2 Cu2 Cu1 38.24(8) . . ?
O2 Cu2 Cu3 114.62(10) . . ?
O2 Cu2 N5 98.07(14) . . ?
O2 Cu2 N3 171.86(14) . . ?
N5 Cu2 Cu1 135.53(11) . . ?
N5 Cu2 Cu3 65.08(10) . . ?
N5 Cu2 N3 88.35(16) . . ?
N3 Cu2 Cu1 134.44(11) . . ?
N3 Cu2 Cu3 63.62(11) . . ?
O1 Cu1 Cu2 37.88(9) . . ?
O1 Cu1 N2 93.29(14) . . ?
O1 Cu1 N1 169.14(14) . 2 ?
O2 Cu1 Cu2 38.45(8) . . ?
O2 Cu1 O1 76.24(12) . . ?
O2 Cu1 N2 169.40(13) . . ?
O2 Cu1 N1 101.61(13) . 2 ?
N2 Cu1 Cu2 131.15(11) . . ?
N2 Cu1 N1 88.99(15) . 2 ?
N1 Cu1 Cu2 138.49(11) 2 . ?
Cu3 Cu3 Cu2 120.909(14) 2 . ?
N6 Cu3 Cu2 63.93(11) . . ?
N6 Cu3 Cu3 132.77(11) . 2 ?
N6 Cu3 O3B 93.7(3) . . ?
N6 Cu3 N4 89.96(15) . . ?
O3B Cu3 Cu2 102.4(2) . . ?
O3B Cu3 Cu2 110.9(2) 2 . ?
O3B Cu3 Cu3 41.5(3) 2 2 ?
O3B Cu3 Cu3 39.6(3) . 2 ?
O3B Cu3 N6 170.4(3) 2 . ?
O3B Cu3 O3B 79.2(4) 2 . ?
O3B Cu3 N4 95.1(3) 2 . ?
N4 Cu3 Cu2 65.37(11) . . ?
N4 Cu3 Cu3 136.59(11) . 2 ?
N4 Cu3 O3B 164.0(3) . . ?
O3A Cu3 Cu2 117.1(3) . . ?
O3A Cu3 Cu2 126.9(2) 2 . ?
O3A Cu3 Cu3 35.5(3) 2 2 ?
O3A Cu3 Cu3 37.0(3) . 2 ?
O3A Cu3 N6 165.4(3) 2 . ?
O3A Cu3 N6 96.5(3) . . ?
O3A Cu3 N4 103.4(3) 2 . ?
O3A Cu3 N4 173.5(3) . . ?
O3A Cu3 O3A 70.2(5) . 2 ?
Cu2 O1 Cu1 103.68(13) . . ?
C46 O1 Cu2 127.3(3) . . ?
C46 O1 Cu1 124.4(3) . . ?
Cu1 O2 Cu2 103.31(13) . . ?
C47 O2 Cu2 128.7(3) . . ?
C47 O2 Cu1 127.8(3) . . ?
N1 N2 Cu1 117.9(3) . . ?
C3 N2 Cu1 132.5(3) . . ?
C3 N2 N1 109.6(3) . . ?
N2 N1 Cu1 112.7(2) . 2 ?
C1 N1 Cu1 134.7(3) . 2 ?
C1 N1 N2 108.3(3) . . ?
N6 N5 Cu2 114.6(3) . . ?
C7 N5 Cu2 136.3(3) . . ?
C7 N5 N6 108.7(3) . . ?
N5 N6 Cu3 115.9(3) . . ?
C9 N6 Cu3 134.7(3) . . ?
C9 N6 N5 109.3(3) . . ?
C7 C8 Cl3 125.4(4) . . ?
C9 C8 Cl3 126.9(4) . . ?
C9 C8 C7 107.4(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
Cu3 O3B Cu3 99.0(4) 2 . ?
C48A O3B Cu3 131.2(8) . 2 ?
C48A O3B Cu3 128.9(8) . . ?
C1 C2 Cl1 125.6(3) . . ?
C1 C2 C3 106.9(4) . . ?
C3 C2 Cl1 127.5(3) . . ?
N3 N4 Cu3 112.9(3) . . ?
N3 N4 C6B 103.9(12) . . ?
C6A N4 Cu3 125.8(14) . . ?
C6A N4 N3 114.7(12) . . ?
C6B N4 Cu3 134.4(13) . . ?
N4 N3 Cu2 117.1(3) . . ?
N4 N3 C4A 105.0(8) . . ?
N4 N3 C4B 111.5(8) . . ?
C4A N3 Cu2 132.1(8) . . ?
C4B N3 Cu2 130.8(8) . . ?
C6B C5B Cl2B 126.0(19) . . ?
C4B C5B Cl2B 125.7(16) . . ?
C4B C5B C6B 108(2) . . ?
C39 C34 C7 120.8(4) . . ?
C39 C34 C35 118.4(5) . . ?
C35 C34 C7 120.8(4) . . ?
N5 C7 C8 107.3(4) . . ?
N5 C7 C34 121.9(4) . . ?
C8 C7 C34 130.9(4) . . ?
C21 C16 C3 121.8(4) . . ?
C21 C16 C17 118.6(4) . . ?
C17 C16 C3 119.3(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C11 C10 C1 120.3(4) . . ?
C11 C10 C15 119.3(4) . . ?
C15 C10 C1 120.4(4) . . ?
N1 C1 C2 107.9(3) . . ?
N1 C1 C10 121.7(4) . . ?
C2 C1 C10 130.4(4) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C34 C39 H39 119.6 . . ?
C34 C39 C38 120.7(5) . . ?
C38 C39 H39 119.6 . . ?
N2 C3 C2 107.3(4) . . ?
N2 C3 C16 120.7(4) . . ?
C2 C3 C16 131.9(4) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N6 C9 C8 107.3(4) . . ?
N6 C9 C40 121.1(4) . . ?
C8 C9 C40 131.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C41 C40 C9 119.3(5) . . ?
C41 C40 C45 119.2(5) . . ?
C45 C40 C9 121.6(5) . . ?
C27A C22A C23A 120.0 . . ?
C27A C22A C4A 122.8(8) . . ?
C23A C22A C4A 117.0(8) . . ?
C22A C27A H27A 120.0 . . ?
C22A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
N4 C6A C28A 124.8(18) . . ?
N4 C6A C5A 105(2) . . ?
C5A C6A C28A 130(2) . . ?
N3 C4A C22A 119.7(12) . . ?
N3 C4A C5A 106.9(17) . . ?
C5A C4A C22A 132.8(18) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(6) . . ?
C42 C41 H41 119.8 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C40 C45 H45 120.1 . . ?
C40 C45 C44 119.9(7) . . ?
C44 C45 H45 120.1 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(7) . . ?
C43 C42 H42 119.9 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 H44 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
O1 C46 H46A 109.5 . . ?
O1 C46 H46B 109.5 . . ?
O1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cu3 O3A Cu3 107.5(5) . 2 ?
Cu3 O3A H3A 126.2 . . ?
Cu3 O3A H3A 126.2 2 . ?
O3B C48A H48A 109.5 . . ?
O3B C48A H48B 109.5 . . ?
O3B C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C27B C22B C23B 120.0 . . ?
C27B C22B C4B 117.6(8) . . ?
C23B C22B C4B 122.3(8) . . ?
C22B C27B H27B 120.0 . . ?
C22B C27B C26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C29A C28A C6A 119.7(12) . . ?
C29A C28A C33A 120.0 . . ?
C33A C28A C6A 119.6(12) . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33B C28B C29B 120.0 . . ?
C33B C28B C6B 122.9(10) . . ?
C29B C28B C6B 117.0(10) . . ?
C28B C33B H33B 120.0 . . ?
C28B C33B C32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
N4 C6B C28B 122.6(18) . . ?
C5B C6B N4 108(2) . . ?
C5B C6B C28B 129(2) . . ?
C6A C5A Cl2A 128.6(18) . . ?
C4A C5A C6A 107(2) . . ?
C4A C5A Cl2A 123.9(17) . . ?
N3 C4B C5B 107.9(16) . . ?
N3 C4B C22B 119.4(13) . . ?
C5B C4B C22B 132.7(18) . . ?

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
Cu2 Cu3 O3A Cu3 -106.3(3) . . . 2 ?
Cu2 N5 N6 Cu3 7.8(4) . . . . ?
Cu2 N5 N6 C9 -174.4(3) . . . . ?
Cu2 N5 C7 C8 172.9(3) . . . . ?
Cu2 N5 C7 C34 -5.9(7) . . . . ?
Cu2 N3 C4A C22A 29.3(17) . . . . ?
Cu2 N3 C4A C5A -158.4(10) . . . . ?
Cu2 N3 C4B C5B -163.4(11) . . . . ?
Cu2 N3 C4B C22B 18.7(17) . . . . ?
Cu1 N2 N1 Cu1 -19.8(4) . . . 2 ?
Cu1 N2 N1 C1 180.0(3) . . . . ?
Cu1 N2 C3 C2 -179.4(3) . . . . ?
Cu1 N2 C3 C16 4.9(6) . . . . ?
Cu1 N1 C1 C2 -154.2(3) 2 . . . ?
Cu1 N1 C1 C10 25.4(7) 2 . . . ?
Cu3 N6 C9 C8 177.1(3) . . . . ?
Cu3 N6 C9 C40 -4.7(7) . . . . ?
Cu3 N4 N3 Cu2 11.6(4) . . . . ?
Cu3 N4 N3 C4A -144.7(7) . . . . ?
Cu3 N4 N3 C4B -160.4(8) . . . . ?
Cu3 N4 C6A C28A -41(3) . . . . ?
Cu3 N4 C6A C5A 143.2(14) . . . . ?
Cu3 N4 C6B C5B 149.1(14) . . . . ?
Cu3 N4 C6B C28B -26(3) . . . . ?
Cl1 C2 C1 N1 -179.5(3) . . . . ?
Cl1 C2 C1 C10 0.9(7) . . . . ?
Cl1 C2 C3 N2 179.0(3) . . . . ?
Cl1 C2 C3 C16 -6.0(7) . . . . ?
Cl3 C8 C7 N5 -175.3(4) . . . . ?
Cl3 C8 C7 C34 3.4(8) . . . . ?
Cl3 C8 C9 N6 174.9(4) . . . . ?
Cl3 C8 C9 C40 -3.1(9) . . . . ?
Cl2B C5B C6B N4 171.4(14) . . . . ?
Cl2B C5B C6B C28B -14(4) . . . . ?
Cl2B C5B C4B N3 -176.2(14) . . . . ?
Cl2B C5B C4B C22B 1(3) . . . . ?
N2 N1 C1 C2 -0.3(5) . . . . ?
N2 N1 C1 C10 179.4(4) . . . . ?
N1 N2 C3 C2 1.5(5) . . . . ?
N1 N2 C3 C16 -174.2(4) . . . . ?
N5 N6 C9 C8 -0.2(5) . . . . ?
N5 N6 C9 C40 178.0(4) . . . . ?
N6 Cu3 O3A Cu3 -170.3(3) . . . 2 ?
N6 N5 C7 C8 1.0(5) . . . . ?
N6 N5 C7 C34 -177.8(4) . . . . ?
N6 C9 C40 C41 -32.2(7) . . . . ?
N6 C9 C40 C45 146.2(5) . . . . ?
C8 C9 C40 C41 145.5(6) . . . . ?
C8 C9 C40 C45 -36.1(8) . . . . ?
C19 C18 C17 C16 0.4(8) . . . . ?
N4 N3 C4A C22A -179.4(10) . . . . ?
N4 N3 C4A C5A -7.1(14) . . . . ?
N4 N3 C4B C5B 7.2(16) . . . . ?
N4 N3 C4B C22B -170.7(9) . . . . ?
N4 C6A C28A C29A 134(2) . . . . ?
N4 C6A C28A C33A -36(3) . . . . ?
N4 C6A C5A C4A 1(3) . . . . ?
N4 C6A C5A Cl2A 177.2(14) . . . . ?
N3 N4 C6A C28A 169.5(18) . . . . ?
N3 N4 C6A C5A -6(2) . . . . ?
N3 N4 C6B C5B 6(2) . . . . ?
N3 N4 C6B C28B -169.2(17) . . . . ?
N3 C4A C5A C6A 4(2) . . . . ?
N3 C4A C5A Cl2A -172.5(12) . . . . ?
C34 C39 C38 C37 1.1(9) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C7 N5 N6 Cu3 -178.3(3) . . . . ?
C7 N5 N6 C9 -0.5(5) . . . . ?
C7 C8 C9 N6 0.8(6) . . . . ?
C7 C8 C9 C40 -177.2(5) . . . . ?
C7 C34 C39 C38 179.6(5) . . . . ?
C7 C34 C35 C36 179.8(4) . . . . ?
C16 C21 C20 C19 1.0(7) . . . . ?
C21 C16 C3 N2 -44.5(6) . . . . ?
C21 C16 C3 C2 141.1(5) . . . . ?
C21 C16 C17 C18 0.4(7) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C1 C2 C3 N2 -1.7(5) . . . . ?
C1 C2 C3 C16 173.3(4) . . . . ?
C1 C10 C11 C12 -177.3(5) . . . . ?
C1 C10 C15 C14 176.3(5) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C39 C34 C7 N5 44.0(6) . . . . ?
C39 C34 C7 C8 -134.4(6) . . . . ?
C39 C34 C35 C36 0.3(7) . . . . ?
C39 C38 C37 C36 -0.7(10) . . . . ?
C3 N2 N1 Cu1 159.5(3) . . . 2 ?
C3 N2 N1 C1 -0.8(5) . . . . ?
C3 C2 C1 N1 1.2(5) . . . . ?
C3 C2 C1 C10 -178.5(4) . . . . ?
C3 C16 C21 C20 173.0(4) . . . . ?
C3 C16 C17 C18 -173.8(4) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
C17 C16 C3 N2 129.6(5) . . . . ?
C17 C16 C3 C2 -44.9(7) . . . . ?
C9 C8 C7 N5 -1.1(5) . . . . ?
C9 C8 C7 C34 177.6(5) . . . . ?
C9 C40 C41 C42 178.6(5) . . . . ?
C9 C40 C45 C44 179.8(6) . . . . ?
C11 C10 C1 N1 127.8(5) . . . . ?
C11 C10 C1 C2 -52.6(7) . . . . ?
C11 C10 C15 C14 -2.7(8) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C20 C19 C18 C17 -0.5(8) . . . . ?
C35 C34 C7 N5 -135.5(5) . . . . ?
C35 C34 C7 C8 46.1(7) . . . . ?
C35 C34 C39 C38 -0.9(8) . . . . ?
C35 C36 C37 C38 0.1(9) . . . . ?
C15 C10 C1 N1 -51.2(7) . . . . ?
C15 C10 C1 C2 128.4(6) . . . . ?
C15 C10 C11 C12 1.7(8) . . . . ?
C15 C14 C13 C12 0.8(10) . . . . ?
C40 C41 C42 C43 1.7(10) . . . . ?
C40 C45 C44 C43 1.6(11) . . . . ?
C22A C27A C26A C25A 0.0 . . . . ?
C22A C4A C5A C6A 174.8(18) . . . . ?
C22A C4A C5A Cl2A -2(3) . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C27A C22A C4A N3 35.4(17) . . . . ?
C27A C22A C4A C5A -134.5(17) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C23A C22A C4A N3 -139.6(10) . . . . ?
C23A C22A C4A C5A 50(2) . . . . ?
C6A N4 N3 Cu2 164.9(14) . . . . ?
C6A N4 N3 C4A 8.5(16) . . . . ?
C6A C28A C29A C30A -170.4(14) . . . . ?
C6A C28A C33A C32A 170.4(14) . . . . ?
C4A C22A C27A C26A -174.9(11) . . . . ?
C4A C22A C23A C24A 175.2(10) . . . . ?
C41 C40 C45 C44 -1.8(9) . . . . ?
C41 C42 C43 C44 -1.9(11) . . . . ?
C13 C14 C15 C10 1.4(10) . . . . ?
C45 C40 C41 C42 0.2(9) . . . . ?
C45 C44 C43 C42 0.2(12) . . . . ?
O3A Cu3 O3A Cu3 16.0(5) 2 . . 2 ?
C22B C27B C26B C25B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C27B C22B C4B N3 60.8(15) . . . . ?
C27B C22B C4B C5B -116.4(19) . . . . ?
C27B C26B C25B C24B 0.0 . . . . ?
C26B C25B C24B C23B 0.0 . . . . ?
C25B C24B C23B C22B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C23B C22B C4B N3 -122.3(11) . . . . ?
C23B C22B C4B C5B 60(2) . . . . ?
C28A C6A C5A C4A -174(2) . . . . ?
C28A C6A C5A Cl2A 2(4) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C28B C33B C32B C31B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C33B C28B C6B N4 -35(3) . . . . ?
C33B C28B C6B C5B 151(2) . . . . ?
C33B C32B C31B C30B 0.0 . . . . ?
C32B C31B C30B C29B 0.0 . . . . ?
C31B C30B C29B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C28B C6B N4 148.2(15) . . . . ?
C29B C28B C6B C5B -25(3) . . . . ?
C6B N4 N3 Cu2 164.2(12) . . . . ?
C6B N4 N3 C4B -7.8(14) . . . . ?
C6B C5B C4B N3 -3(2) . . . . ?
C6B C5B C4B C22B 174.2(18) . . . . ?
C6B C28B C33B C32B -176.5(14) . . . . ?
C6B C28B C29B C30B 176.7(14) . . . . ?
C5A C6A C28A C29A -51(3) . . . . ?
C5A C6A C28A C33A 138(2) . . . . ?
C4B C5B C6B N4 -1(3) . . . . ?
C4B C5B C6B C28B 173(2) . . . . ?
C4B C22B C27B C26B 176.9(10) . . . . ?
C4B C22B C23B C24B -176.8(11) . . . . ?

_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_(CuIpz)4
_database_code_depnum_ccdc_archive 'CCDC 1821676'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H40 Cl4 Cu4 N8, 3.75(C H2 Cl2)'
_chemical_formula_sum            'C63.75 H47.50 Cl11.50 Cu4 N8'
_chemical_formula_weight         1587.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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                   10.0449(2)
_cell_length_b                   15.1382(5)
_cell_length_c                   23.2997(8)
_cell_angle_alpha                77.698(3)
_cell_angle_beta                 83.790(2)
_cell_angle_gamma                80.707(3)
_cell_volume                     3406.22(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.8230
_cell_measurement_theta_min      3.4700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1595
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            22985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      120(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   45.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -37.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   60.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -99.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   33.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -37.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   89.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   33.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   77.0000  120.0000 39
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0683242000
_diffrn_orient_matrix_UB_12      0.0080331000
_diffrn_orient_matrix_UB_13      -0.0051257000
_diffrn_orient_matrix_UB_21      0.0142070000
_diffrn_orient_matrix_UB_22      -0.0340555000
_diffrn_orient_matrix_UB_23      -0.0173919000
_diffrn_orient_matrix_UB_31      -0.0167264000
_diffrn_orient_matrix_UB_32      0.0335134000
_diffrn_orient_matrix_UB_33      -0.0254515000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10208
_reflns_number_total             11906
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.138
_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)+(0.0713P)²+23.3705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl6B-C61
 1.75 with sigma of 0.005
 Cl6A-C61
 1.75 with sigma of 0.005
 Cl8B-C62
 1.75 with sigma of 0.005
 Cl8A-C62
 1.75 with sigma of 0.005
 Cl12-C65 = Cl6-C65
 1.72 with sigma of 0.01
 Cl8B-C62 \\sim Cl8A-C62
 with sigma of 0.02
 Cl6B-C61 \\sim Cl6A-C61
 with sigma of 0.02
3. Rigid bond restraints
 C64, Cl11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl11 \\sim C64: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C64) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl6A) \\sim Ueq, Uanis(Cl6B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl6B) \\sim Ueq, Uanis(Cl6A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Cl8B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl8B) = Uanis(Cl8A)
Uanis(Cl6A) = Uanis(Cl6B)
Uanis(Cl12) = Uanis(Cl6)
Uanis(Cl12) = Uanis(C65)
5. Others
 Fixed Sof: Cl6B(0.75) H61C(0.75) H61D(0.75) H61A(0.25) H61B(0.25) H62C(0.75)
 H62D(0.75) H62A(0.25) H62B(0.25) Cl8B(0.75) Cl8A(0.25) Cl11(0.5) C64(0.25)
 H64A(0.25) H64B(0.25) Cl6A(0.25) Cl12(0.5) C65(0.5) H65C(0.25) H65D(0.25)
 H65A(0.25) H65B(0.25) Cl6(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61C,H61D), C61(H61A,H61B), C63(H63A,H63B), C62(H62C,H62D), C62(H62A,
 H62B), C64(H64A,H64B), C65(H65C,H65D), C65(H65A,H65B)
6.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C38(H38), C46(H46), C30(H30), C44(H44), C24(H24), C22(H22),
 C21(H21), C16(H16), C14(H14), C26(H26), C36(H36), C48(H48), C57(H57), C39(H39),
  C15(H15), C47(H47), C45(H45), C18(H18), C50(H50), C42(H42), C41(H41),
 C54(H54), C20(H20), C56(H56), C35(H35), C23(H23), C28(H28), C32(H32), C60(H60),
  C33(H33), C51(H51), C29(H29), C17(H17), C59(H59), C27(H27), C34(H34),
 C58(H58), C52(H52), C53(H53)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu3 Cu 0.48748(7) 0.22447(5) 0.15891(3) 0.02050(17) Uani 1 1 d . . . . .
Cu2 Cu 0.42971(7) 0.39227(5) 0.21453(3) 0.02006(17) Uani 1 1 d . . . . .
Cu1 Cu 0.42616(7) 0.26550(5) 0.34458(3) 0.02098(17) Uani 1 1 d . . . . .
Cu4 Cu 0.48383(7) 0.09451(5) 0.28812(3) 0.02098(17) Uani 1 1 d . . . . .
Cl3 Cl 0.90560(15) 0.43698(10) 0.06167(7) 0.0291(3) Uani 1 1 d . . . . .
Cl1 Cl 0.91198(15) 0.06326(10) 0.43505(7) 0.0304(3) Uani 1 1 d . . . . .
Cl5 Cl 0.64028(17) 0.60625(12) 0.36911(8) 0.0392(4) Uani 1 1 d . . . . .
Cl2 Cl -0.02704(17) 0.53814(13) 0.34156(8) 0.0433(4) Uani 1 1 d . . . . .
Cl4 Cl 0.1723(2) -0.04416(13) 0.15014(8) 0.0457(5) Uani 1 1 d . . . . .
Cl7 Cl 0.88067(17) -0.11773(13) 0.12908(9) 0.0445(4) Uani 1 1 d . . . . .
Cl6B Cl 0.4364(3) 0.5142(2) 0.34383(15) 0.0611(8) Uani 0.75 1 d D U P A 2
Cl10 Cl 0.9208(4) 0.3287(2) 0.27486(13) 0.0937(10) Uani 1 1 d . . . . .
Cl9 Cl 0.9818(4) 0.1678(2) 0.22117(14) 0.0965(10) Uani 1 1 d . . . . .
N5 N 0.5814(5) 0.3845(3) 0.1622(2) 0.0212(10) Uani 1 1 d . . . . .
N4 N 0.2784(5) 0.4018(3) 0.2666(2) 0.0215(10) Uani 1 1 d . . . . .
N3 N 0.2764(5) 0.3502(3) 0.3227(2) 0.0210(10) Uani 1 1 d . . . . .
N6 N 0.6071(5) 0.3086(3) 0.1370(2) 0.0193(10) Uani 1 1 d . . . . .
N8 N 0.3685(5) 0.0828(3) 0.2345(2) 0.0220(10) Uani 1 1 d . . . . .
N1 N 0.6034(5) 0.1067(3) 0.3402(2) 0.0220(10) Uani 1 1 d . . . . .
N2 N 0.5789(5) 0.1823(3) 0.3651(2) 0.0229(10) Uani 1 1 d . . . . .
N7 N 0.3687(5) 0.1398(3) 0.1798(2) 0.0219(10) Uani 1 1 d . . . . .
C4 C 0.1773(6) 0.3892(4) 0.3563(3) 0.0235(12) Uani 1 1 d . . . . .
C49 C 0.2967(6) 0.1493(5) 0.0816(3) 0.0311(14) Uani 1 1 d . . . . .
C31 C 0.1609(6) 0.5446(4) 0.2120(3) 0.0284(14) Uani 1 1 d . . . . .
C43 C 0.7677(6) 0.2433(4) 0.0650(2) 0.0213(12) Uani 1 1 d . . . . .
C10 C 0.3068(6) 0.1038(4) 0.1439(3) 0.0227(12) Uani 1 1 d . . . . .
C6 C 0.1799(6) 0.4738(4) 0.2658(2) 0.0204(12) Uani 1 1 d . . . . .
C12 C 0.3057(6) 0.0115(4) 0.2321(3) 0.0243(12) Uani 1 1 d . . . . .
C37 C 0.6706(6) 0.5264(4) 0.1596(2) 0.0221(12) Uani 1 1 d . . . . .
C40 C 0.6547(7) 0.6912(4) 0.1976(3) 0.0323(14) Uani 1 1 d . . . . .
H40 H 0.6490 0.7468 0.2110 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6729(6) 0.2527(4) 0.4341(2) 0.0219(12) Uani 1 1 d . . . . .
C13 C 0.7680(6) -0.0306(4) 0.3399(3) 0.0233(12) Uani 1 1 d . . . . .
C1 C 0.7195(6) 0.0562(4) 0.3592(3) 0.0220(12) Uani 1 1 d . . . . .
C25 C 0.1546(6) 0.3504(5) 0.4199(3) 0.0322(15) Uani 1 1 d . . . . .
C7 C 0.6777(6) 0.4386(4) 0.1413(3) 0.0214(12) Uani 1 1 d . . . . .
C9 C 0.7201(5) 0.3146(4) 0.0998(2) 0.0204(12) Uani 1 1 d . . . . .
C11 C 0.2659(6) 0.0230(4) 0.1753(3) 0.0252(13) Uani 1 1 d . . . . .
C38 C 0.7873(6) 0.5549(4) 0.1734(3) 0.0273(13) Uani 1 1 d . . . . .
H38 H 0.8725 0.5178 0.1701 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7674(6) 0.3956(4) 0.1025(2) 0.0208(12) Uani 1 1 d . . . . .
C46 C 0.8561(7) 0.1047(4) 0.0021(3) 0.0273(13) Uani 1 1 d . . . . .
H46 H 0.8859 0.0572 -0.0192 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6788(6) 0.1799(4) 0.4001(2) 0.0206(12) Uani 1 1 d . . . . .
C30 C 0.1516(7) 0.2576(5) 0.4390(3) 0.0412(17) Uani 1 1 d . U . . .
H30 H 0.1605 0.2194 0.4109 0.049 Uiso 1 1 calc R . . . .
C44 C 0.9053(6) 0.2095(4) 0.0582(3) 0.0236(12) Uani 1 1 d . . . . .
H44 H 0.9691 0.2338 0.0755 0.028 Uiso 1 1 calc R . . . .
C2 C 0.7689(6) 0.1011(4) 0.3970(2) 0.0212(12) Uani 1 1 d . . . . .
C24 C 0.7871(6) 0.2915(4) 0.4386(3) 0.0271(13) Uani 1 1 d . . . . .
H24 H 0.8718 0.2696 0.4205 0.032 Uiso 1 1 calc R . . . .
C55 C 0.2931(6) -0.0630(4) 0.2838(3) 0.0332(15) Uani 1 1 d . . . . .
C22 C 0.6570(7) 0.3956(4) 0.4938(3) 0.0316(14) Uani 1 1 d . . . . .
H22 H 0.6512 0.4447 0.5138 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5410(7) 0.3582(5) 0.4897(3) 0.0336(15) Uani 1 1 d . . . . .
H21 H 0.4564 0.3816 0.5071 0.040 Uiso 1 1 calc R . . . .
C16 C 0.8509(7) -0.1924(4) 0.2980(3) 0.0313(14) Uani 1 1 d . . . . .
H16 H 0.8790 -0.2468 0.2831 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6745(6) -0.0883(4) 0.3361(3) 0.0266(13) Uani 1 1 d . . . . .
H14 H 0.5818 -0.0730 0.3485 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1442(7) 0.4062(6) 0.4607(3) 0.0409(17) Uani 1 1 d . U . . .
H26 H 0.1490 0.4696 0.4476 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1140(6) 0.4678(4) 0.3217(3) 0.0263(13) Uani 1 1 d . . . . .
C36 C 0.1561(7) 0.5203(5) 0.1579(3) 0.0336(15) Uani 1 1 d . . . . .
H36 H 0.1616 0.4577 0.1559 0.040 Uiso 1 1 calc R . . . .
C48 C 0.6751(6) 0.2066(4) 0.0396(3) 0.0265(13) Uani 1 1 d . . . . .
H48 H 0.5813 0.2292 0.0436 0.032 Uiso 1 1 calc R . . . .
C57 C 0.3219(10) -0.2237(7) 0.3256(5) 0.067(3) Uani 1 1 d . U . . .
H57 H 0.3458 -0.2854 0.3212 0.081 Uiso 1 1 calc R . . . .
C39 C 0.7788(7) 0.6371(4) 0.1918(3) 0.0286(13) Uani 1 1 d . . . . .
H39 H 0.8584 0.6564 0.2005 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7166(7) -0.1672(4) 0.3146(3) 0.0315(14) Uani 1 1 d . . . . .
H15 H 0.6519 -0.2047 0.3111 0.038 Uiso 1 1 calc R . . . .
C47 C 0.7202(7) 0.1370(4) 0.0085(3) 0.0310(14) Uani 1 1 d . . . . .
H47 H 0.6569 0.1117 -0.0084 0.037 Uiso 1 1 calc R . . . .
C45 C 0.9501(6) 0.1409(4) 0.0265(3) 0.0275(13) Uani 1 1 d . . . . .
H45 H 1.0439 0.1190 0.0215 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9029(6) -0.0568(4) 0.3239(3) 0.0278(13) Uani 1 1 d . . . . .
H18 H 0.9680 -0.0193 0.3269 0.033 Uiso 1 1 calc R . . . .
C50 C 0.3386(8) 0.1007(6) 0.0368(3) 0.0440(17) Uani 1 1 d . U . . .
H50 H 0.3701 0.0371 0.0464 0.053 Uiso 1 1 calc R . . . .
C42 C 0.5474(6) 0.5820(4) 0.1647(3) 0.0273(13) Uani 1 1 d . . . . .
H42 H 0.4677 0.5640 0.1549 0.033 Uiso 1 1 calc R . . . .
C41 C 0.5390(7) 0.6636(4) 0.1838(3) 0.0347(15) Uani 1 1 d . . . . .
H41 H 0.4539 0.7007 0.1875 0.042 Uiso 1 1 calc R . . . .
C54 C 0.2513(7) 0.2425(5) 0.0664(3) 0.0402(17) Uani 1 1 d . . . . .
H54 H 0.2235 0.2769 0.0964 0.048 Uiso 1 1 calc R . . . .
C20 C 0.5492(6) 0.2872(4) 0.4604(3) 0.0292(14) Uani 1 1 d . . . . .
H20 H 0.4702 0.2615 0.4580 0.035 Uiso 1 1 calc R . . . .
C56 C 0.3289(7) -0.1540(5) 0.2774(4) 0.0455(18) Uani 1 1 d . U . . .
H56 H 0.3580 -0.1675 0.2396 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1431(8) 0.5870(6) 0.1066(4) 0.051(2) Uani 1 1 d . U . . .
H35 H 0.1366 0.5702 0.0701 0.062 Uiso 1 1 calc R . . . .
C61 C 0.6150(5) 0.5153(5) 0.3394(3) 0.051(2) Uani 1 1 d D . . . .
H61C H 0.6604 0.4573 0.3618 0.062 Uiso 0.75 1 calc R . P A 2
H61D H 0.6525 0.5229 0.2978 0.062 Uiso 0.75 1 calc R . P A 2
H61A H 0.6693 0.5214 0.3010 0.062 Uiso 0.25 1 calc R . P A 1
H61B H 0.6593 0.4600 0.3650 0.062 Uiso 0.25 1 calc R . P A 1
C63 C 0.8581(8) 0.2457(5) 0.2487(3) 0.0461(18) Uani 1 1 d . . . . .
H63A H 0.7981 0.2762 0.2171 0.055 Uiso 1 1 calc R . . . .
H63B H 0.8024 0.2119 0.2810 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7787(7) 0.3614(4) 0.4691(3) 0.0317(14) Uani 1 1 d . . . . .
H23 H 0.8579 0.3859 0.4728 0.038 Uiso 1 1 calc R . . . .
C28 C 0.1237(10) 0.2779(8) 0.5388(4) 0.066(2) Uani 1 1 d . U . . .
H28 H 0.1131 0.2533 0.5798 0.080 Uiso 1 1 calc R . . . .
C32 C 0.1569(7) 0.6359(5) 0.2135(4) 0.0403(17) Uani 1 1 d . U . . .
H32 H 0.1606 0.6537 0.2500 0.048 Uiso 1 1 calc R . . . .
C60 C 0.2517(7) -0.0428(6) 0.3391(3) 0.0445(18) Uani 1 1 d . U . . .
H60 H 0.2290 0.0188 0.3438 0.053 Uiso 1 1 calc R . . . .
C33 C 0.1474(8) 0.7018(6) 0.1616(4) 0.053(2) Uani 1 1 d . U . . .
H33 H 0.1462 0.7643 0.1627 0.063 Uiso 1 1 calc R . . . .
C51 C 0.3346(9) 0.1447(7) -0.0218(4) 0.059(2) Uani 1 1 d . U . . .
H51 H 0.3641 0.1111 -0.0520 0.071 Uiso 1 1 calc R . . . .
C29 C 0.1355(9) 0.2195(7) 0.4991(4) 0.061(2) Uani 1 1 d . U . . .
H29 H 0.1326 0.1559 0.5125 0.073 Uiso 1 1 calc R . . . .
C17 C 0.9439(7) -0.1374(4) 0.3034(3) 0.0321(14) Uani 1 1 d . . . . .
H17 H 1.0370 -0.1548 0.2930 0.039 Uiso 1 1 calc R . . . .
C59 C 0.2439(10) -0.1162(7) 0.3883(4) 0.067(2) Uani 1 1 d . U . . .
H59 H 0.2139 -0.1046 0.4265 0.080 Uiso 1 1 calc R . . . .
C27 C 0.1270(9) 0.3705(7) 0.5203(4) 0.057(2) Uani 1 1 d . U . . .
H27 H 0.1175 0.4091 0.5482 0.069 Uiso 1 1 calc R . . . .
C34 C 0.1399(9) 0.6766(6) 0.1092(4) 0.059(2) Uani 1 1 d . U . . .
H34 H 0.1324 0.7220 0.0742 0.070 Uiso 1 1 calc R . . . .
C58 C 0.2807(11) -0.2044(8) 0.3799(5) 0.080(3) Uani 1 1 d . U . . .
H58 H 0.2773 -0.2534 0.4129 0.096 Uiso 1 1 calc R . . . .
C62 C 0.8007(5) -0.0260(6) 0.1566(4) 0.059(2) Uani 1 1 d D . . . .
H62C H 0.8242 0.0311 0.1307 0.071 Uiso 0.75 1 calc R . P B 2
H62D H 0.8298 -0.0290 0.1963 0.071 Uiso 0.75 1 calc R . P B 2
H62A H 0.8349 0.0271 0.1300 0.071 Uiso 0.25 1 calc R . P C 1
H62B H 0.8410 -0.0319 0.1944 0.071 Uiso 0.25 1 calc R . P C 1
C52 C 0.2900(10) 0.2333(8) -0.0360(4) 0.067(2) Uani 1 1 d . U . . .
H52 H 0.2877 0.2619 -0.0764 0.080 Uiso 1 1 calc R . . . .
C53 C 0.2463(9) 0.2858(7) 0.0070(4) 0.060(2) Uani 1 1 d . U . . .
H53 H 0.2140 0.3491 -0.0038 0.072 Uiso 1 1 calc R . . . .
Cl8B Cl 0.6222(3) -0.0270(2) 0.16062(15) 0.0603(8) Uani 0.75 1 d D U P D 2
Cl8A Cl 0.6324(7) 0.0106(7) 0.1711(5) 0.0603(8) Uani 0.25 1 d D . P D 1
Cl11 Cl 0.3967(5) 0.4560(4) 0.0369(2) 0.0800(16) Uani 0.5 1 d . U P . .
C64 C 0.514(3) 0.431(2) -0.0195(13) 0.041(5) Uani 0.25 1 d . U P . .
H64A H 0.4704 0.4239 -0.0540 0.049 Uiso 0.25 1 calc R . P . .
H64B H 0.5790 0.3757 -0.0063 0.049 Uiso 0.25 1 calc R . P . .
Cl6A Cl 0.4634(8) 0.4886(7) 0.3263(5) 0.0611(8) Uani 0.25 1 d D U P A 1
Cl12 Cl 0.3810(9) 0.0103(6) 0.4584(4) 0.106(2) Uani 0.5 1 d D U P E 2
C65 C 0.5252(17) -0.0371(15) 0.4895(11) 0.106(2) Uani 0.5 1 d D . P . .
H65C H 0.5919 -0.0413 0.4553 0.128 Uiso 0.25 1 calc R . P E 2
H65D H 0.5099 -0.1007 0.5064 0.128 Uiso 0.25 1 calc R . P E 2
H65A H 0.4861 -0.0949 0.4986 0.128 Uiso 0.25 1 calc R . P E 1
H65B H 0.5802 -0.0373 0.4515 0.128 Uiso 0.25 1 calc R . P E 1
Cl6 Cl 0.3864(9) 0.0481(6) 0.4720(4) 0.106(2) Uani 0.5 1 d D . P E 1


_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
Cu3 N6 1.846(4) . ?
Cu3 N7 1.845(5) . ?
Cu2 N5 1.850(5) . ?
Cu2 N4 1.846(5) . ?
Cu1 N3 1.852(5) . ?
Cu1 N2 1.857(5) . ?
Cu4 N8 1.846(5) . ?
Cu4 N1 1.853(5) . ?
Cl3 C8 1.722(5) . ?
Cl1 C2 1.723(6) . ?
Cl5 C61 1.731(7) . ?
Cl2 C5 1.714(6) . ?
Cl4 C11 1.716(6) . ?
Cl7 C62 1.700(8) . ?
Cl6B C61 1.789(4) . ?
Cl10 C63 1.736(8) . ?
Cl9 C63 1.738(9) . ?
N5 N6 1.377(6) . ?
N5 C7 1.352(7) . ?
N4 N3 1.372(6) . ?
N4 C6 1.348(7) . ?
N3 C4 1.338(7) . ?
N6 C9 1.355(7) . ?
N8 N7 1.378(7) . ?
N8 C12 1.349(8) . ?
N1 N2 1.366(7) . ?
N1 C1 1.349(7) . ?
N2 C3 1.351(7) . ?
N7 C10 1.343(7) . ?
C4 C25 1.481(8) . ?
C4 C5 1.387(9) . ?
C49 C10 1.475(8) . ?
C49 C50 1.393(10) . ?
C49 C54 1.392(10) . ?
C31 C6 1.473(8) . ?
C31 C36 1.394(10) . ?
C31 C32 1.384(10) . ?
C43 C9 1.475(8) . ?
C43 C44 1.398(8) . ?
C43 C48 1.396(8) . ?
C10 C11 1.383(8) . ?
C6 C5 1.388(8) . ?
C12 C11 1.391(9) . ?
C12 C55 1.474(8) . ?
C37 C7 1.469(8) . ?
C37 C38 1.403(8) . ?
C37 C42 1.389(9) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(9) . ?
C40 C41 1.386(10) . ?
C19 C3 1.479(8) . ?
C19 C24 1.394(9) . ?
C19 C20 1.398(8) . ?
C13 C1 1.472(8) . ?
C13 C14 1.404(8) . ?
C13 C18 1.382(9) . ?
C1 C2 1.394(8) . ?
C25 C30 1.384(10) . ?
C25 C26 1.388(10) . ?
C7 C8 1.394(8) . ?
C9 C8 1.400(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(9) . ?
C46 C45 1.390(9) . ?
C3 C2 1.387(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.400(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(9) . ?
C55 C56 1.403(10) . ?
C55 C60 1.391(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(10) . ?
C22 C23 1.365(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(10) . ?
C16 C17 1.380(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.392(10) . ?
C48 H48 0.9500 . ?
C48 C47 1.395(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.372(12) . ?
C57 C58 1.363(16) . ?
C39 H39 0.9500 . ?
C15 H15 0.9500 . ?
C47 H47 0.9500 . ?
C45 H45 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.389(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(12) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(9) . ?
C41 H41 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.402(11) . ?
C20 H20 0.9500 . ?
C56 H56 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.366(13) . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 Cl6A 1.711(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.393(14) . ?
C28 C27 1.380(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(11) . ?
C60 H60 0.9500 . ?
C60 C59 1.423(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.326(14) . ?
C29 H29 0.9500 . ?
C17 H17 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.377(15) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C58 H58 0.9500 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 Cl8B 1.788(4) . ?
C62 Cl8A 1.713(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(14) . ?
C53 H53 0.9500 . ?
Cl11 C64 1.73(3) . ?
Cl11 C64 2.00(3) 2_665 ?
C64 Cl11 2.00(3) 2_665 ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
Cl12 C65 1.76(3) 2_656 ?
Cl12 C65 1.675(9) . ?
C65 Cl12 1.76(3) 2_656 ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 Cl6 1.297(17) 2_656 ?
C65 Cl6 1.758(9) . ?
Cl6 C65 1.297(17) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu3 N6 179.1(2) . . ?
N4 Cu2 N5 179.2(2) . . ?
N3 Cu1 N2 178.6(2) . . ?
N8 Cu4 N1 178.4(2) . . ?
N6 N5 Cu2 116.6(3) . . ?
C7 N5 Cu2 134.3(4) . . ?
C7 N5 N6 109.1(4) . . ?
N3 N4 Cu2 121.3(3) . . ?
C6 N4 Cu2 127.1(4) . . ?
C6 N4 N3 107.9(4) . . ?
N4 N3 Cu1 118.7(3) . . ?
C4 N3 Cu1 129.7(4) . . ?
C4 N3 N4 109.0(5) . . ?
N5 N6 Cu3 116.9(3) . . ?
C9 N6 Cu3 134.5(4) . . ?
C9 N6 N5 108.6(4) . . ?
N7 N8 Cu4 119.5(4) . . ?
C12 N8 Cu4 129.8(4) . . ?
C12 N8 N7 108.2(5) . . ?
N2 N1 Cu4 118.2(4) . . ?
C1 N1 Cu4 133.3(4) . . ?
C1 N1 N2 108.5(5) . . ?
N1 N2 Cu1 117.3(4) . . ?
C3 N2 Cu1 133.5(4) . . ?
C3 N2 N1 109.2(5) . . ?
N8 N7 Cu3 120.6(4) . . ?
C10 N7 Cu3 127.7(4) . . ?
C10 N7 N8 108.5(5) . . ?
N3 C4 C25 121.0(5) . . ?
N3 C4 C5 108.3(5) . . ?
C5 C4 C25 130.6(5) . . ?
C50 C49 C10 120.5(7) . . ?
C54 C49 C10 120.6(6) . . ?
C54 C49 C50 118.8(6) . . ?
C36 C31 C6 120.5(6) . . ?
C32 C31 C6 120.6(6) . . ?
C32 C31 C36 118.8(6) . . ?
C44 C43 C9 120.8(5) . . ?
C48 C43 C9 120.2(5) . . ?
C48 C43 C44 119.0(5) . . ?
N7 C10 C49 120.1(5) . . ?
N7 C10 C11 108.5(5) . . ?
C11 C10 C49 131.3(6) . . ?
N4 C6 C31 120.8(5) . . ?
N4 C6 C5 108.5(5) . . ?
C5 C6 C31 130.7(5) . . ?
N8 C12 C11 108.2(5) . . ?
N8 C12 C55 120.9(5) . . ?
C11 C12 C55 130.9(6) . . ?
C38 C37 C7 120.8(5) . . ?
C42 C37 C7 120.5(5) . . ?
C42 C37 C38 118.7(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.7(6) . . ?
C24 C19 C3 121.7(5) . . ?
C24 C19 C20 118.3(6) . . ?
C20 C19 C3 119.9(5) . . ?
C14 C13 C1 119.3(5) . . ?
C18 C13 C1 122.3(6) . . ?
C18 C13 C14 118.4(6) . . ?
N1 C1 C13 119.7(5) . . ?
N1 C1 C2 107.7(5) . . ?
C2 C1 C13 132.6(5) . . ?
C30 C25 C4 120.2(6) . . ?
C30 C25 C26 119.8(6) . . ?
C26 C25 C4 119.8(7) . . ?
N5 C7 C37 120.1(5) . . ?
N5 C7 C8 107.4(5) . . ?
C8 C7 C37 132.5(5) . . ?
N6 C9 C43 119.9(5) . . ?
N6 C9 C8 107.4(5) . . ?
C8 C9 C43 132.7(5) . . ?
C10 C11 Cl4 126.1(5) . . ?
C10 C11 C12 106.7(5) . . ?
C12 C11 Cl4 127.0(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C7 C8 Cl3 126.6(5) . . ?
C7 C8 C9 107.4(5) . . ?
C9 C8 Cl3 125.9(4) . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
N2 C3 C19 119.8(5) . . ?
N2 C3 C2 107.4(5) . . ?
C2 C3 C19 132.8(5) . . ?
C25 C30 H30 119.6 . . ?
C25 C30 C29 120.8(8) . . ?
C29 C30 H30 119.6 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.6 . . ?
C1 C2 Cl1 126.3(4) . . ?
C3 C2 Cl1 126.5(5) . . ?
C3 C2 C1 107.2(5) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C56 C55 C12 119.6(7) . . ?
C60 C55 C12 120.0(6) . . ?
C60 C55 C56 120.3(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(6) . . ?
C17 C16 H16 120.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(8) . . ?
C27 C26 H26 119.7 . . ?
C4 C5 Cl2 127.3(5) . . ?
C4 C5 C6 106.3(5) . . ?
C6 C5 Cl2 126.2(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(7) . . ?
C35 C36 H36 119.7 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 119.9(6) . . ?
C47 C48 H48 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0(10) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 H39 119.8 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C46 C47 C48 120.3(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 H45 120.4 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(8) . . ?
C51 C50 H50 119.9 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(6) . . ?
C41 C42 H42 119.6 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C49 C54 H54 119.9 . . ?
C49 C54 C53 120.2(8) . . ?
C53 C54 H54 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(9) . . ?
C57 C56 H56 120.0 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
Cl5 C61 Cl6B 107.1(4) . . ?
Cl5 C61 H61C 110.3 . . ?
Cl5 C61 H61D 110.3 . . ?
Cl5 C61 H61A 105.6 . . ?
Cl5 C61 H61B 105.6 . . ?
Cl6B C61 H61C 110.3 . . ?
Cl6B C61 H61D 110.3 . . ?
H61C C61 H61D 108.6 . . ?
H61A C61 H61B 106.1 . . ?
Cl6A C61 Cl5 127.0(5) . . ?
Cl6A C61 H61A 105.6 . . ?
Cl6A C61 H61B 105.6 . . ?
Cl10 C63 Cl9 114.4(5) . . ?
Cl10 C63 H63A 108.7 . . ?
Cl10 C63 H63B 108.7 . . ?
Cl9 C63 H63A 108.7 . . ?
Cl9 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(8) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(8) . . ?
C33 C32 H32 120.0 . . ?
C55 C60 H60 120.7 . . ?
C55 C60 C59 118.6(8) . . ?
C59 C60 H60 120.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(8) . . ?
C34 C33 H33 119.9 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(9) . . ?
C52 C51 H51 119.7 . . ?
C30 C29 H29 121.1 . . ?
C28 C29 C30 117.7(9) . . ?
C28 C29 H29 121.1 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C60 C59 H59 120.5 . . ?
C58 C59 C60 118.9(10) . . ?
C58 C59 H59 120.5 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(9) . . ?
C28 C27 H27 120.5 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C57 C58 C59 122.1(10) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
Cl7 C62 H62C 110.0 . . ?
Cl7 C62 H62D 110.0 . . ?
Cl7 C62 H62A 104.4 . . ?
Cl7 C62 H62B 104.4 . . ?
Cl7 C62 Cl8B 108.7(4) . . ?
Cl7 C62 Cl8A 131.3(6) . . ?
H62C C62 H62D 108.3 . . ?
H62A C62 H62B 105.6 . . ?
Cl8B C62 H62C 110.0 . . ?
Cl8B C62 H62D 110.0 . . ?
Cl8A C62 H62A 104.4 . . ?
Cl8A C62 H62B 104.4 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.7(9) . . ?
C53 C52 H52 119.1 . . ?
C54 C53 H53 120.8 . . ?
C52 C53 C54 118.3(9) . . ?
C52 C53 H53 120.8 . . ?
C64 Cl11 C64 80.2(15) . 2_665 ?
Cl11 C64 Cl11 99.8(15) . 2_665 ?
Cl11 C64 H64A 111.8 2_665 . ?
Cl11 C64 H64A 111.8 . . ?
Cl11 C64 H64B 111.8 2_665 . ?
Cl11 C64 H64B 111.8 . . ?
H64A C64 H64B 109.5 . . ?
C65 Cl12 C65 45.2(14) . 2_656 ?
Cl12 C65 Cl12 134.8(14) . 2_656 ?
Cl12 C65 H65C 103.5 . . ?
Cl12 C65 H65C 103.5 2_656 . ?
Cl12 C65 H65D 103.5 . . ?
Cl12 C65 H65D 103.5 2_656 . ?
H65C C65 H65D 105.3 . . ?
H65A C65 H65B 105.6 . . ?
Cl6 C65 H65A 104.4 2_656 . ?
Cl6 C65 H65A 104.4 . . ?
Cl6 C65 H65B 104.4 2_656 . ?
Cl6 C65 H65B 104.4 . . ?
Cl6 C65 Cl6 131(2) 2_656 . ?
C65 Cl6 C65 49(2) 2_656 . ?

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
Cu3 N6 C9 C43 2.0(9) . . . . ?
Cu3 N6 C9 C8 -179.5(4) . . . . ?
Cu3 N7 C10 C49 -18.4(8) . . . . ?
Cu3 N7 C10 C11 159.6(4) . . . . ?
Cu2 N5 N6 Cu3 -0.4(5) . . . . ?
Cu2 N5 N6 C9 179.4(4) . . . . ?
Cu2 N5 C7 C37 -1.8(9) . . . . ?
Cu2 N5 C7 C8 180.0(4) . . . . ?
Cu2 N4 N3 Cu1 -3.2(6) . . . . ?
Cu2 N4 N3 C4 160.3(4) . . . . ?
Cu2 N4 C6 C31 18.7(8) . . . . ?
Cu2 N4 C6 C5 -158.7(4) . . . . ?
Cu1 N3 C4 C25 -16.5(9) . . . . ?
Cu1 N3 C4 C5 160.7(4) . . . . ?
Cu1 N2 C3 C19 3.9(8) . . . . ?
Cu1 N2 C3 C2 -178.2(4) . . . . ?
Cu4 N8 N7 Cu3 2.3(6) . . . . ?
Cu4 N8 N7 C10 163.5(4) . . . . ?
Cu4 N8 C12 C11 -161.2(4) . . . . ?
Cu4 N8 C12 C55 16.8(9) . . . . ?
Cu4 N1 N2 Cu1 0.6(5) . . . . ?
Cu4 N1 N2 C3 -178.2(4) . . . . ?
Cu4 N1 C1 C13 -3.8(8) . . . . ?
Cu4 N1 C1 C2 177.6(4) . . . . ?
N5 N6 C9 C43 -177.7(5) . . . . ?
N5 N6 C9 C8 0.8(6) . . . . ?
N5 C7 C8 Cl3 177.7(4) . . . . ?
N5 C7 C8 C9 1.2(7) . . . . ?
N4 N3 C4 C25 -177.5(5) . . . . ?
N4 N3 C4 C5 -0.3(7) . . . . ?
N4 C6 C5 Cl2 -174.4(5) . . . . ?
N4 C6 C5 C4 0.2(7) . . . . ?
N3 N4 C6 C31 177.0(5) . . . . ?
N3 N4 C6 C5 -0.4(6) . . . . ?
N3 C4 C25 C30 -46.9(9) . . . . ?
N3 C4 C25 C26 129.4(7) . . . . ?
N3 C4 C5 Cl2 174.6(5) . . . . ?
N3 C4 C5 C6 0.1(7) . . . . ?
N6 N5 C7 C37 177.5(5) . . . . ?
N6 N5 C7 C8 -0.7(6) . . . . ?
N6 C9 C8 Cl3 -177.8(4) . . . . ?
N6 C9 C8 C7 -1.3(7) . . . . ?
N8 N7 C10 C49 -177.9(5) . . . . ?
N8 N7 C10 C11 0.0(6) . . . . ?
N8 C12 C11 Cl4 -175.3(5) . . . . ?
N8 C12 C11 C10 -0.2(7) . . . . ?
N8 C12 C55 C56 -131.0(7) . . . . ?
N8 C12 C55 C60 46.1(9) . . . . ?
N1 N2 C3 C19 -177.6(5) . . . . ?
N1 N2 C3 C2 0.3(6) . . . . ?
N1 C1 C2 Cl1 177.8(4) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
N2 N1 C1 C13 178.8(5) . . . . ?
N2 N1 C1 C2 0.1(6) . . . . ?
N2 C3 C2 Cl1 -177.9(4) . . . . ?
N2 C3 C2 C1 -0.2(6) . . . . ?
N7 N8 C12 C11 0.2(6) . . . . ?
N7 N8 C12 C55 178.2(5) . . . . ?
N7 C10 C11 Cl4 175.3(5) . . . . ?
N7 C10 C11 C12 0.1(7) . . . . ?
C4 C25 C30 C29 177.5(7) . . . . ?
C4 C25 C26 C27 -178.2(6) . . . . ?
C49 C10 C11 Cl4 -7.1(10) . . . . ?
C49 C10 C11 C12 177.7(6) . . . . ?
C49 C50 C51 C52 -0.5(13) . . . . ?
C49 C54 C53 C52 -1.0(12) . . . . ?
C31 C6 C5 Cl2 8.5(10) . . . . ?
C31 C6 C5 C4 -176.9(6) . . . . ?
C31 C36 C35 C34 2.3(11) . . . . ?
C31 C32 C33 C34 1.0(11) . . . . ?
C43 C9 C8 Cl3 0.5(10) . . . . ?
C43 C9 C8 C7 177.0(6) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
C43 C48 C47 C46 -0.7(9) . . . . ?
C10 C49 C50 C51 -177.1(7) . . . . ?
C10 C49 C54 C53 177.9(6) . . . . ?
C6 N4 N3 Cu1 -163.0(4) . . . . ?
C6 N4 N3 C4 0.5(6) . . . . ?
C6 C31 C36 C35 -177.6(6) . . . . ?
C6 C31 C32 C33 176.0(6) . . . . ?
C12 N8 N7 Cu3 -161.4(4) . . . . ?
C12 N8 N7 C10 -0.1(6) . . . . ?
C12 C55 C56 C57 177.8(7) . . . . ?
C12 C55 C60 C59 -178.4(7) . . . . ?
C37 C7 C8 Cl3 -0.2(10) . . . . ?
C37 C7 C8 C9 -176.7(6) . . . . ?
C37 C38 C39 C40 0.9(9) . . . . ?
C37 C42 C41 C40 0.7(10) . . . . ?
C19 C3 C2 Cl1 -0.4(10) . . . . ?
C19 C3 C2 C1 177.3(6) . . . . ?
C19 C24 C23 C22 -2.0(10) . . . . ?
C13 C1 C2 Cl1 -0.6(10) . . . . ?
C13 C1 C2 C3 -178.3(6) . . . . ?
C13 C14 C15 C16 1.9(10) . . . . ?
C13 C18 C17 C16 0.8(10) . . . . ?
C1 N1 N2 Cu1 178.5(4) . . . . ?
C1 N1 N2 C3 -0.3(6) . . . . ?
C1 C13 C14 C15 175.9(6) . . . . ?
C1 C13 C18 C17 -177.2(6) . . . . ?
C25 C4 C5 Cl2 -8.6(11) . . . . ?
C25 C4 C5 C6 176.9(6) . . . . ?
C25 C30 C29 C28 -0.5(12) . . . . ?
C25 C26 C27 C28 1.7(12) . . . . ?
C7 N5 N6 Cu3 -179.8(4) . . . . ?
C7 N5 N6 C9 -0.1(6) . . . . ?
C7 C37 C38 C39 -178.6(5) . . . . ?
C7 C37 C42 C41 177.8(6) . . . . ?
C9 C43 C44 C45 178.6(5) . . . . ?
C9 C43 C48 C47 -177.8(5) . . . . ?
C11 C12 C55 C56 46.5(10) . . . . ?
C11 C12 C55 C60 -136.4(7) . . . . ?
C38 C37 C7 N5 138.2(6) . . . . ?
C38 C37 C7 C8 -44.2(10) . . . . ?
C38 C37 C42 C41 -0.9(9) . . . . ?
C3 C19 C24 C23 177.9(6) . . . . ?
C3 C19 C20 C21 -176.7(6) . . . . ?
C30 C25 C26 C27 -1.8(10) . . . . ?
C44 C43 C9 N6 -137.8(6) . . . . ?
C44 C43 C9 C8 44.1(9) . . . . ?
C44 C43 C48 C47 0.5(9) . . . . ?
C24 C19 C3 N2 -137.5(6) . . . . ?
C24 C19 C3 C2 45.2(9) . . . . ?
C24 C19 C20 C21 0.3(9) . . . . ?
C55 C12 C11 Cl4 7.0(10) . . . . ?
C55 C12 C11 C10 -177.9(6) . . . . ?
C55 C60 C59 C58 1.6(13) . . . . ?
C22 C21 C20 C19 -0.6(10) . . . . ?
C21 C22 C23 C24 1.7(10) . . . . ?
C14 C13 C1 N1 -40.2(8) . . . . ?
C14 C13 C1 C2 138.1(7) . . . . ?
C14 C13 C18 C17 1.3(9) . . . . ?
C26 C25 C30 C29 1.2(10) . . . . ?
C5 C4 C25 C30 136.6(7) . . . . ?
C5 C4 C25 C26 -47.1(10) . . . . ?
C36 C31 C6 N4 48.4(8) . . . . ?
C36 C31 C6 C5 -134.8(7) . . . . ?
C36 C31 C32 C33 0.3(10) . . . . ?
C36 C35 C34 C33 -0.9(13) . . . . ?
C48 C43 C9 N6 40.4(8) . . . . ?
C48 C43 C9 C8 -137.7(7) . . . . ?
C48 C43 C44 C45 0.4(9) . . . . ?
C39 C40 C41 C42 0.4(10) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C47 C46 C45 C44 0.8(9) . . . . ?
C45 C46 C47 C48 0.0(9) . . . . ?
C18 C13 C1 N1 138.3(6) . . . . ?
C18 C13 C1 C2 -43.5(10) . . . . ?
C18 C13 C14 C15 -2.6(9) . . . . ?
C50 C49 C10 N7 128.0(7) . . . . ?
C50 C49 C10 C11 -49.4(10) . . . . ?
C50 C49 C54 C53 0.9(10) . . . . ?
C50 C51 C52 C53 0.3(15) . . . . ?
C42 C37 C7 N5 -40.6(8) . . . . ?
C42 C37 C7 C8 137.1(7) . . . . ?
C42 C37 C38 C39 0.1(9) . . . . ?
C41 C40 C39 C38 -1.2(10) . . . . ?
C54 C49 C10 N7 -48.9(8) . . . . ?
C54 C49 C10 C11 133.7(7) . . . . ?
C54 C49 C50 C51 -0.1(10) . . . . ?
C20 C19 C3 N2 39.4(8) . . . . ?
C20 C19 C3 C2 -137.9(7) . . . . ?
C20 C19 C24 C23 1.0(9) . . . . ?
C56 C55 C60 C59 -1.3(10) . . . . ?
C56 C57 C58 C59 0.6(16) . . . . ?
C23 C22 C21 C20 -0.4(10) . . . . ?
C32 C31 C6 N4 -127.1(6) . . . . ?
C32 C31 C6 C5 49.7(9) . . . . ?
C32 C31 C36 C35 -2.0(10) . . . . ?
C32 C33 C34 C35 -0.8(13) . . . . ?
C60 C55 C56 C57 0.6(11) . . . . ?
C60 C59 C58 C57 -1.2(16) . . . . ?
C51 C52 C53 C54 0.4(14) . . . . ?
C29 C28 C27 C26 -0.9(14) . . . . ?
C17 C16 C15 C14 0.2(10) . . . . ?
C27 C28 C29 C30 0.3(14) . . . . ?
C58 C57 C56 C55 -0.3(13) . . . . ?
C64 Cl11 C64 Cl11 0.001(2) 2_665 . . 2_665 ?
C65 Cl12 C65 Cl12 -0.002(4) 2_656 . . 2_656 ?
Cl6 C65 Cl6 C65 0.001(6) 2_656 . . 2_656 ?

_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_[CuIIpz(OMe)]6+H2O+36H
_database_code_depnum_ccdc_archive 'CCDC 1821681'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C94.5 H75 Cl6 Cu6 N12 O6)'
_chemical_formula_sum            'C189 H150 Cl12 Cu12 N24 O12'
_chemical_formula_weight         4137.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     cu6cl6+H2O+36H
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'

_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                   29.0602(6)
_cell_length_b                   16.4786(6)
_cell_length_c                   19.3166(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.198(2)
_cell_angle_gamma                90
_cell_volume                     9104.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7980
_cell_measurement_temperature    120(14)
_cell_measurement_theta_max      29.0170
_cell_measurement_theta_min      3.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17818
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      120(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   49.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -19.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00   10.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00  -45.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521 -178.0000   90.0000 40
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0091691000
_diffrn_orient_matrix_UB_12      -0.0307125000
_diffrn_orient_matrix_UB_13      -0.0195075000
_diffrn_orient_matrix_UB_21      0.0229533000
_diffrn_orient_matrix_UB_22      0.0144403000
_diffrn_orient_matrix_UB_23      0.0124225000
_diffrn_orient_matrix_UB_31      0.0019639000
_diffrn_orient_matrix_UB_32      -0.0265356000
_diffrn_orient_matrix_UB_33      0.0292456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6965
_reflns_number_total             8001
_reflns_odcompleteness_completeness 99.72
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.045
_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)+(0.0469P)²+75.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C46B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C46B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C30A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) = Uanis(O1B)
Uanis(C28B) = Uanis(C28A)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31B) = Uanis(C31A)
Uanis(C30B) = Uanis(C30A)
Uanis(C29B) = Uanis(C29A)
Uanis(O3A) = Uanis(O3B)
3. Others
 Fixed Sof: O1A(0.25) H1A(0.25) C46B(0.75) H46A(0.75) H46B(0.75) H46C(0.75)
 C28B(0.75) C29B(0.75) H29B(0.75) C30B(0.75) H30B(0.75) C31B(0.75) H31B(0.75)
 C32B(0.75) H32B(0.75) C33B(0.75) H33B(0.75) O3B(0.5) C48B(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) O3A(0.5) H3A(0.5) O1B(0.75) C28A(0.25) C29A(0.25)
 H29A(0.25) C30A(0.25) H30A(0.25) C31A(0.25) H31A(0.25) C32A(0.25) H32A(0.25)
 C33A(0.25) H33A(0.25)
4.a Riding coordinates:
 O3A(H3A)
4.b Free rotating group:
 O1A(H1A)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C39(H39), C21(H21), C12(H12), C18(H18), C35(H35), C17(H17),
 C36(H36), C20(H20), C11(H11), C15(H15), C13(H13), C14(H14), C37(H37), C41(H41),
  C38(H38), C45(H45), C43(H43), C42(H42), C44(H44), C29B(H29B), C30B(H30B),
 C31B(H31B), C32B(H32B), C33B(H33B), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C27(H27), C23(H23), C26(H26), C24(H24), C25(H25)
4.d Fitted hexagon refined as free rotating group:
 C28B(C29B,C30B,C31B,C32B,C33B), C28A(C29A,C30A,C31A,C32A,C33A)
4.e Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46B(H46A,H46B,H46C), C48B(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cu2 Cu 0.10191(2) 0.32448(3) 0.22388(3) 0.02744(14) Uani 1 1 d . . . . .
Cu1 Cu 0.05320(2) 0.16835(3) 0.24754(3) 0.02597(14) Uani 1 1 d . . . . .
Cu3 Cu 0.04695(2) 0.48195(4) 0.22785(3) 0.03532(16) Uani 1 1 d . . . . .
Cl1 Cl -0.03027(4) -0.07135(8) 0.04514(7) 0.0442(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22957(4) 0.54244(9) 0.39622(9) 0.0571(4) Uani 1 1 d . . . . .
Cl2 Cl 0.14481(7) 0.52760(15) 0.00030(10) 0.0955(7) Uani 1 1 d . . . . .
O1A O 0.0581(12) 0.250(2) 0.177(2) 0.0298(17) Uani 0.25 1 d . U P A 1
H1A H 0.0357 0.2754 0.1491 0.045 Uiso 0.25 1 d G . P A 1
O2 O 0.09490(10) 0.24799(18) 0.29648(14) 0.0303(7) Uani 1 1 d . . . . .
N2 N 0.01272(11) 0.0974(2) 0.18181(18) 0.0290(8) Uani 1 1 d . . . . .
N6 N 0.11109(12) 0.4807(2) 0.2810(2) 0.0323(8) Uani 1 1 d . . . . .
N5 N 0.13432(11) 0.4092(2) 0.28366(19) 0.0294(8) Uani 1 1 d . . . . .
C8 C 0.18043(14) 0.4981(3) 0.3473(3) 0.0365(11) Uani 1 1 d . . . . .
N1 N -0.03443(11) 0.1084(2) 0.17372(18) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.16117(16) -0.0548(3) 0.1671(3) 0.0423(12) Uani 1 1 d . . . . .
H19 H 0.1923 -0.0750 0.1752 0.051 Uiso 1 1 calc R . . . .
N4 N 0.07103(13) 0.4631(2) 0.1395(2) 0.0365(9) Uani 1 1 d . . . . .
N3 N 0.09990(12) 0.3985(2) 0.14264(19) 0.0338(8) Uani 1 1 d . . . . .
C5 C 0.11915(18) 0.4855(4) 0.0655(3) 0.0467(13) Uani 1 1 d . . . . .
C7 C 0.17728(14) 0.4183(3) 0.3236(2) 0.0317(10) Uani 1 1 d . . . . .
C39 C 0.21915(17) 0.3041(3) 0.2788(3) 0.0454(12) Uani 1 1 d . . . . .
H39 H 0.2025 0.3150 0.2328 0.055 Uiso 1 1 calc R . . . .
C10 C -0.10692(14) 0.0486(3) 0.1069(2) 0.0321(10) Uani 1 1 d . . . . .
C2 C -0.02117(15) 0.0067(3) 0.1049(2) 0.0310(9) Uani 1 1 d . . . . .
C34 C 0.21134(14) 0.3515(3) 0.3348(2) 0.0331(10) Uani 1 1 d . . . . .
C21 C 0.10756(15) 0.0572(3) 0.1471(2) 0.0354(10) Uani 1 1 d . . . . .
H21 H 0.1022 0.1137 0.1406 0.042 Uiso 1 1 calc R . . . .
C1 C -0.05544(14) 0.0530(3) 0.1269(2) 0.0295(9) Uani 1 1 d . . . . .
C12 C -0.17621(17) 0.0484(4) 0.0183(3) 0.0476(13) Uani 1 1 d . . . . .
H12 H -0.1904 0.0480 -0.0299 0.057 Uiso 1 1 calc R . . . .
C9 C 0.13851(14) 0.5366(3) 0.3194(3) 0.0343(10) Uani 1 1 d . . . . .
C16 C 0.06995(14) 0.0043(3) 0.1455(2) 0.0295(9) Uani 1 1 d . . . . .
C40 C 0.12289(16) 0.6211(3) 0.3244(3) 0.0426(12) Uani 1 1 d . . . . .
C18 C 0.12437(18) -0.1075(3) 0.1642(3) 0.0480(13) Uani 1 1 d . . . . .
H18 H 0.1299 -0.1642 0.1692 0.058 Uiso 1 1 calc R . . . .
C35 C 0.23660(16) 0.3347(3) 0.4018(3) 0.0428(12) Uani 1 1 d . . . . .
H35 H 0.2318 0.3666 0.4409 0.051 Uiso 1 1 calc R . . . .
C3 C 0.02178(14) 0.0348(3) 0.1412(2) 0.0290(9) Uani 1 1 d . . . . .
C17 C 0.07886(16) -0.0777(3) 0.1538(3) 0.0402(11) Uani 1 1 d . . . . .
H17 H 0.0535 -0.1145 0.1524 0.048 Uiso 1 1 calc R . . . .
C36 C 0.26869(18) 0.2716(4) 0.4113(3) 0.0565(15) Uani 1 1 d . . . . .
H36 H 0.2857 0.2604 0.4571 0.068 Uiso 1 1 calc R . . . .
C20 C 0.15315(16) 0.0268(3) 0.1585(2) 0.0404(11) Uani 1 1 d . . . . .
H20 H 0.1788 0.0630 0.1602 0.049 Uiso 1 1 calc R . . . .
C11 C -0.12802(15) 0.0493(3) 0.0368(2) 0.0361(10) Uani 1 1 d . . . . .
H11 H -0.1093 0.0505 0.0011 0.043 Uiso 1 1 calc R . . . .
C4 C 0.12967(16) 0.4114(3) 0.0979(2) 0.0422(12) Uani 1 1 d . . . . .
C15 C -0.13468(16) 0.0457(4) 0.1583(2) 0.0439(12) Uani 1 1 d . . . . .
H15 H -0.1206 0.0433 0.2066 0.053 Uiso 1 1 calc R . . . .
C6 C 0.08225(18) 0.5167(3) 0.0920(2) 0.0399(11) Uani 1 1 d . . . . .
C13 C -0.20344(17) 0.0480(4) 0.0691(3) 0.0561(16) Uani 1 1 d . . . . .
H13 H -0.2365 0.0490 0.0561 0.067 Uiso 1 1 calc R . . . .
C14 C -0.18295(17) 0.0462(4) 0.1395(3) 0.0574(16) Uani 1 1 d . . . . .
H14 H -0.2019 0.0454 0.1748 0.069 Uiso 1 1 calc R . . . .
C37 C 0.27608(19) 0.2257(4) 0.3562(4) 0.0610(16) Uani 1 1 d . . . . .
H37 H 0.2984 0.1831 0.3634 0.073 Uiso 1 1 calc R . . . .
C41 C 0.13531(19) 0.6668(4) 0.3850(4) 0.0598(16) Uani 1 1 d . . . . .
H41 H 0.1545 0.6434 0.4250 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2513(2) 0.2405(4) 0.2896(4) 0.0637(16) Uani 1 1 d . . . . .
H38 H 0.2562 0.2075 0.2512 0.076 Uiso 1 1 calc R . . . .
C45 C 0.0942(2) 0.6558(4) 0.2669(3) 0.0579(15) Uani 1 1 d . . . . .
H45 H 0.0855 0.6253 0.2249 0.070 Uiso 1 1 calc R . . . .
C43 C 0.0919(3) 0.7804(4) 0.3307(4) 0.072(2) Uani 1 1 d . . . . .
H43 H 0.0819 0.8351 0.3327 0.087 Uiso 1 1 calc R . . . .
C47 C 0.1127(2) 0.2521(4) 0.3696(3) 0.0563(16) Uani 1 1 d . . . . .
H47A H 0.1436 0.2264 0.3795 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.0914 0.2238 0.3955 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.1154 0.3091 0.3844 0.084 Uiso 1 1 calc GR . . . .
C42 C 0.1202(2) 0.7461(4) 0.3881(4) 0.075(2) Uani 1 1 d . . . . .
H42 H 0.1293 0.7770 0.4298 0.090 Uiso 1 1 calc R . . . .
C44 C 0.0782(3) 0.7353(4) 0.2706(4) 0.0733(19) Uani 1 1 d . . . . .
H44 H 0.0578 0.7582 0.2317 0.088 Uiso 1 1 calc R . . . .
C46B C 0.0335(3) 0.2480(5) 0.1084(4) 0.063(2) Uani 0.75 1 d . U P A 2
H46A H 0.0023 0.2607 0.1180 0.095 Uiso 0.75 1 calc GR . P A 2
H46B H 0.0323 0.1973 0.0817 0.095 Uiso 0.75 1 calc GR . P A 2
H46C H 0.0441 0.2921 0.0809 0.095 Uiso 0.75 1 calc GR . P A 2
C28B C 0.04979(17) 0.5880(3) 0.0731(3) 0.050(2) Uani 0.75 1 d . . P B 2
C29B C 0.06891(18) 0.6646(3) 0.0677(3) 0.071(3) Uani 0.75 1 d G . P B 2
H29B H 0.1019 0.6711 0.0736 0.085 Uiso 0.75 1 calc R . P B 2
C30B C 0.0398(3) 0.7318(2) 0.0538(4) 0.084(3) Uani 0.75 1 d G . P B 2
H30B H 0.0529 0.7841 0.0502 0.101 Uiso 0.75 1 calc R . P B 2
C31B C -0.0084(2) 0.7224(3) 0.0453(5) 0.144(6) Uani 0.75 1 d G . P B 2
H31B H -0.0283 0.7683 0.0358 0.172 Uiso 0.75 1 calc R . P B 2
C32B C -0.02751(17) 0.6458(4) 0.0506(4) 0.102(4) Uani 0.75 1 d G . P B 2
H32B H -0.0605 0.6394 0.0448 0.122 Uiso 0.75 1 calc R . P B 2
C33B C 0.00158(18) 0.5786(3) 0.0645(3) 0.062(2) Uani 0.75 1 d G . P B 2
H33B H -0.0115 0.5263 0.0682 0.075 Uiso 0.75 1 calc R . P B 2
O3B O -0.0177(4) 0.4653(5) 0.1870(6) 0.0391(17) Uani 0.5 1 d . U P C 2
C48B C -0.0378(5) 0.4331(11) 0.1219(7) 0.086(4) Uani 0.5 1 d . U P C 2
H48A H -0.0162 0.4397 0.0887 0.128 Uiso 0.5 1 calc GR . P C 2
H48B H -0.0671 0.4618 0.1041 0.128 Uiso 0.5 1 calc GR . P C 2
H48C H -0.0443 0.3753 0.1272 0.128 Uiso 0.5 1 calc GR . P C 2
O3A O -0.0181(4) 0.4990(5) 0.1959(6) 0.0391(17) Uani 0.5 1 d . . P C 1
H3A H -0.0364 0.5275 0.1646 0.059 Uiso 0.5 1 d R . P C 1
O1B O 0.0655(3) 0.2393(6) 0.1736(7) 0.0298(17) Uani 0.75 1 d . U P A 2
C28A C 0.0727(6) 0.6026(8) 0.0792(10) 0.050(2) Uani 0.25 1 d . . P B 1
C29A C 0.1035(5) 0.6576(10) 0.0575(10) 0.071(3) Uani 0.25 1 d G . P B 1
H29A H 0.1343 0.6411 0.0539 0.085 Uiso 0.25 1 calc R . P B 1
C30A C 0.0892(7) 0.7369(9) 0.0411(12) 0.084(3) Uani 0.25 1 d G U P B 1
H30A H 0.1102 0.7745 0.0262 0.101 Uiso 0.25 1 calc R . P B 1
C31A C 0.0441(8) 0.7611(10) 0.0463(15) 0.144(6) Uani 0.25 1 d G . P B 1
H31A H 0.0343 0.8153 0.0351 0.172 Uiso 0.25 1 calc R . P B 1
C32A C 0.0133(6) 0.7060(13) 0.0680(15) 0.102(4) Uani 0.25 1 d G . P B 1
H32A H -0.0175 0.7226 0.0716 0.122 Uiso 0.25 1 calc R . P B 1
C33A C 0.0276(6) 0.6268(12) 0.0845(11) 0.062(2) Uani 0.25 1 d G . P B 1
H33A H 0.0066 0.5892 0.0993 0.075 Uiso 0.25 1 calc R . P B 1
C22 C 0.1687(2) 0.3569(4) 0.0926(3) 0.0610(17) Uani 1 1 d . . . . .
C27 C 0.1611(3) 0.2767(4) 0.0857(3) 0.0690(18) Uani 1 1 d . . . . .
H27 H 0.1305 0.2553 0.0836 0.083 Uiso 1 1 calc R . . . .
C23 C 0.2140(2) 0.3882(5) 0.0966(4) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.2189 0.4451 0.1010 0.097 Uiso 1 1 calc R . . . .
C26 C 0.1999(3) 0.2236(6) 0.0815(5) 0.095(3) Uani 1 1 d . . . . .
H26 H 0.1954 0.1666 0.0768 0.114 Uiso 1 1 calc R . . . .
C24 C 0.2516(3) 0.3375(6) 0.0942(5) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.2826 0.3578 0.0991 0.123 Uiso 1 1 calc R . . . .
C25 C 0.2419(3) 0.2558(6) 0.0843(5) 0.110(4) Uani 1 1 d . . . . .
H25 H 0.2670 0.2206 0.0792 0.132 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O1A 1.88(4) . ?
Cu2 O2 1.923(3) . ?
Cu2 N5 1.945(4) . ?
Cu2 N3 1.980(4) . ?
Cu2 O1B 1.916(11) . ?
Cu1 O1A 1.95(4) . ?
Cu1 O2 1.918(3) . ?
Cu1 N2 1.958(3) . ?
Cu1 N1 1.970(4) 2 ?
Cu1 O1B 1.928(13) . ?
Cu3 Cu3 3.0010(10) 2 ?
Cu3 N6 1.962(3) . ?
Cu3 N4 1.980(4) . ?
Cu3 O3B 1.924(11) . ?
Cu3 O3B 2.001(11) 2 ?
Cu3 O3A 1.904(11) . ?
Cu3 O3A 1.839(12) 2 ?
Cl1 C2 1.718(4) . ?
Cl3 C8 1.729(4) . ?
Cl2 C5 1.719(5) . ?
O1A H1A 0.8702 . ?
O2 C47 1.418(5) . ?
N2 N1 1.364(5) . ?
N2 C3 1.349(5) . ?
N6 N5 1.354(5) . ?
N6 C9 1.351(6) . ?
N5 C7 1.355(5) . ?
C8 C7 1.389(7) . ?
C8 C9 1.394(6) . ?
N1 Cu1 1.970(4) 2 ?
N1 C1 1.352(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.370(7) . ?
C19 C20 1.371(7) . ?
N4 N3 1.351(5) . ?
N4 C6 1.354(6) . ?
N3 C4 1.343(6) . ?
C5 C4 1.383(7) . ?
C5 C6 1.368(7) . ?
C7 C34 1.470(6) . ?
C39 H39 0.9500 . ?
C39 C34 1.385(7) . ?
C39 C38 1.397(8) . ?
C10 C1 1.479(6) . ?
C10 C11 1.385(6) . ?
C10 C15 1.386(6) . ?
C2 C1 1.379(6) . ?
C2 C3 1.398(6) . ?
C34 C35 1.398(7) . ?
C21 H21 0.9500 . ?
C21 C16 1.394(6) . ?
C21 C20 1.397(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(6) . ?
C12 C13 1.365(7) . ?
C9 C40 1.473(7) . ?
C16 C3 1.476(6) . ?
C16 C17 1.380(7) . ?
C40 C41 1.385(8) . ?
C40 C45 1.387(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(8) . ?
C17 H17 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.354(9) . ?
C20 H20 0.9500 . ?
C11 H11 0.9500 . ?
C4 C22 1.463(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(7) . ?
C6 C28B 1.511(6) . ?
C6 C28A 1.455(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.380(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(9) . ?
C38 H38 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.396(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.378(10) . ?
C43 C44 1.377(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C46B O1B 1.434(14) . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
O3B Cu3 2.001(11) 2 ?
O3B C48B 1.394(17) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
O3A Cu3 1.839(12) 2 ?
O3A H3A 0.8700 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C22 C27 1.342(10) . ?
C22 C23 1.404(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.440(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.325(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(12) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Cu2 O2 77.1(13) . . ?
O1A Cu2 N5 165.8(11) . . ?
O1A Cu2 N3 95.4(13) . . ?
O2 Cu2 N5 98.07(14) . . ?
O2 Cu2 N3 171.70(14) . . ?
N5 Cu2 N3 88.38(16) . . ?
O1B Cu2 O2 76.7(4) . . ?
O1B Cu2 N5 173.1(4) . . ?
O1B Cu2 N3 96.5(4) . . ?
O1A Cu1 N2 93.9(11) . . ?
O1A Cu1 N1 163.0(10) . 2 ?
O2 Cu1 O1A 75.7(11) . . ?
O2 Cu1 N2 169.35(14) . . ?
O2 Cu1 N1 101.52(13) . 2 ?
O2 Cu1 O1B 76.5(4) . . ?
N2 Cu1 N1 89.12(15) . 2 ?
O1B Cu1 N2 92.9(4) . . ?
O1B Cu1 N1 171.6(3) . 2 ?
N6 Cu3 Cu3 132.71(11) . 2 ?
N6 Cu3 N4 90.08(15) . . ?
N6 Cu3 O3B 94.1(3) . 2 ?
N4 Cu3 Cu3 136.36(11) . 2 ?
N4 Cu3 O3B 162.6(3) . 2 ?
O3B Cu3 Cu3 39.2(3) 2 2 ?
O3B Cu3 Cu3 41.1(3) . 2 ?
O3B Cu3 N6 168.8(3) . . ?
O3B Cu3 N4 95.3(4) . . ?
O3B Cu3 O3B 78.0(5) . 2 ?
O3A Cu3 Cu3 36.0(4) . 2 ?
O3A Cu3 Cu3 37.5(4) 2 2 ?
O3A Cu3 N6 96.2(4) 2 . ?
O3A Cu3 N6 165.5(3) . . ?
O3A Cu3 N4 103.1(4) . . ?
O3A Cu3 N4 173.7(4) 2 . ?
O3A Cu3 O3A 70.7(6) 2 . ?
Cu2 O1A Cu1 103.8(19) . . ?
Cu2 O1A H1A 110.9 . . ?
Cu1 O1A H1A 128.3 . . ?
Cu1 O2 Cu2 103.20(12) . . ?
C47 O2 Cu2 128.9(3) . . ?
C47 O2 Cu1 127.7(3) . . ?
N1 N2 Cu1 118.1(3) . . ?
C3 N2 Cu1 132.6(3) . . ?
C3 N2 N1 109.3(3) . . ?
N5 N6 Cu3 116.8(3) . . ?
C9 N6 Cu3 133.9(3) . . ?
C9 N6 N5 109.3(3) . . ?
N6 N5 Cu2 114.6(2) . . ?
N6 N5 C7 109.2(4) . . ?
C7 N5 Cu2 135.9(3) . . ?
C7 C8 Cl3 125.4(4) . . ?
C7 C8 C9 107.6(4) . . ?
C9 C8 Cl3 126.8(4) . . ?
N2 N1 Cu1 112.8(2) . 2 ?
C1 N1 Cu1 134.5(3) . 2 ?
C1 N1 N2 108.2(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
N3 N4 Cu3 113.3(3) . . ?
N3 N4 C6 108.8(4) . . ?
C6 N4 Cu3 130.3(3) . . ?
N4 N3 Cu2 116.9(3) . . ?
C4 N3 Cu2 132.5(3) . . ?
C4 N3 N4 108.2(4) . . ?
C4 C5 Cl2 126.8(4) . . ?
C6 C5 Cl2 126.4(4) . . ?
C6 C5 C4 106.7(4) . . ?
N5 C7 C8 107.0(4) . . ?
N5 C7 C34 122.0(4) . . ?
C8 C7 C34 131.0(4) . . ?
C34 C39 H39 119.8 . . ?
C34 C39 C38 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C11 C10 C1 120.5(4) . . ?
C11 C10 C15 119.2(4) . . ?
C15 C10 C1 120.3(4) . . ?
C1 C2 Cl1 126.0(3) . . ?
C1 C2 C3 107.0(4) . . ?
C3 C2 Cl1 127.1(3) . . ?
C39 C34 C7 120.4(4) . . ?
C39 C34 C35 118.6(5) . . ?
C35 C34 C7 120.9(4) . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
N1 C1 C10 121.6(4) . . ?
N1 C1 C2 108.3(4) . . ?
C2 C1 C10 130.1(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
N6 C9 C8 106.9(4) . . ?
N6 C9 C40 121.5(4) . . ?
C8 C9 C40 131.6(4) . . ?
C21 C16 C3 121.3(4) . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 C3 119.8(4) . . ?
C41 C40 C9 122.1(5) . . ?
C41 C40 C45 118.9(5) . . ?
C45 C40 C9 119.0(5) . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
N2 C3 C2 107.2(4) . . ?
N2 C3 C16 120.6(4) . . ?
C2 C3 C16 132.0(4) . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
N3 C4 C5 108.4(4) . . ?
N3 C4 C22 122.9(4) . . ?
C5 C4 C22 128.5(5) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
N4 C6 C5 107.9(4) . . ?
N4 C6 C28B 117.1(4) . . ?
N4 C6 C28A 133.4(9) . . ?
C5 C6 C28B 134.4(5) . . ?
C5 C6 C28A 116.2(8) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(6) . . ?
C42 C41 H41 119.6 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.7(6) . . ?
C37 C38 H38 120.1 . . ?
C40 C45 H45 119.9 . . ?
C40 C45 C44 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 119.9(6) . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(7) . . ?
C43 C44 H44 120.0 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
O1B C46B H46A 109.5 . . ?
O1B C46B H46B 109.5 . . ?
O1B C46B H46C 109.5 . . ?
C29B C28B C6 118.9(4) . . ?
C29B C28B C33B 120.0 . . ?
C33B C28B C6 121.0(4) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
Cu3 O3B Cu3 99.7(5) . 2 ?
C48B O3B Cu3 128.5(9) . 2 ?
C48B O3B Cu3 130.4(9) . . ?
O3B C48B H48A 109.5 . . ?
O3B C48B H48B 109.5 . . ?
O3B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
Cu3 O3A Cu3 106.6(6) 2 . ?
Cu3 O3A H3A 109.4 2 . ?
Cu3 O3A H3A 138.9 . . ?
Cu2 O1B Cu1 103.1(6) . . ?
C46B O1B Cu2 125.9(8) . . ?
C46B O1B Cu1 122.4(8) . . ?
C29A C28A C6 124.9(11) . . ?
C29A C28A C33A 120.0 . . ?
C33A C28A C6 114.9(11) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C27 C22 C4 119.7(6) . . ?
C27 C22 C23 120.2(6) . . ?
C23 C22 C4 120.1(6) . . ?
C22 C27 H27 120.4 . . ?
C22 C27 C26 119.3(7) . . ?
C26 C27 H27 120.4 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(8) . . ?
C24 C23 H23 119.5 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.6(9) . . ?
C25 C26 H26 120.7 . . ?
C23 C24 H24 121.6 . . ?
C25 C24 C23 116.7(8) . . ?
C25 C24 H24 121.6 . . ?
C26 C25 C24 124.1(8) . . ?
C26 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?

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
Cu2 N5 C7 C8 173.3(3) . . . . ?
Cu2 N5 C7 C34 -5.8(7) . . . . ?
Cu2 N3 C4 C5 -161.5(4) . . . . ?
Cu2 N3 C4 C22 13.1(8) . . . . ?
Cu1 N2 N1 Cu1 -19.5(4) . . . 2 ?
Cu1 N2 N1 C1 -179.4(3) . . . . ?
Cu1 N2 C3 C2 179.9(3) . . . . ?
Cu1 N2 C3 C16 4.7(6) . . . . ?
Cu1 N1 C1 C10 26.0(7) 2 . . . ?
Cu1 N1 C1 C2 -154.0(3) 2 . . . ?
Cu3 N6 N5 Cu2 7.4(4) . . . . ?
Cu3 N6 N5 C7 -178.4(3) . . . . ?
Cu3 N6 C9 C8 177.3(3) . . . . ?
Cu3 N6 C9 C40 -4.4(7) . . . . ?
Cu3 N4 N3 Cu2 12.2(4) . . . . ?
Cu3 N4 N3 C4 -152.2(3) . . . . ?
Cu3 N4 C6 C5 146.1(4) . . . . ?
Cu3 N4 C6 C28B -41.4(6) . . . . ?
Cu3 N4 C6 C28A -14.6(12) . . . . ?
Cl1 C2 C1 N1 -179.6(3) . . . . ?
Cl1 C2 C1 C10 0.5(7) . . . . ?
Cl1 C2 C3 N2 179.1(3) . . . . ?
Cl1 C2 C3 C16 -6.4(8) . . . . ?
Cl3 C8 C7 N5 -176.0(3) . . . . ?
Cl3 C8 C7 C34 3.0(8) . . . . ?
Cl3 C8 C9 N6 175.7(4) . . . . ?
Cl3 C8 C9 C40 -2.3(8) . . . . ?
Cl2 C5 C4 N3 -176.2(4) . . . . ?
Cl2 C5 C4 C22 9.6(9) . . . . ?
Cl2 C5 C6 N4 176.6(4) . . . . ?
Cl2 C5 C6 C28B 6.0(9) . . . . ?
Cl2 C5 C6 C28A -18.9(11) . . . . ?
O2 Cu2 O1A Cu1 -3.3(11) . . . . ?
N2 N1 C1 C10 179.6(4) . . . . ?
N2 N1 C1 C2 -0.3(5) . . . . ?
N6 N5 C7 C8 0.8(5) . . . . ?
N6 N5 C7 C34 -178.3(4) . . . . ?
N6 C9 C40 C41 145.8(5) . . . . ?
N6 C9 C40 C45 -33.1(7) . . . . ?
N5 Cu2 O1A Cu1 -75(5) . . . . ?
N5 N6 C9 C8 -0.2(5) . . . . ?
N5 N6 C9 C40 178.1(4) . . . . ?
N5 C7 C34 C39 45.4(6) . . . . ?
N5 C7 C34 C35 -134.9(5) . . . . ?
C8 C7 C34 C39 -133.5(5) . . . . ?
C8 C7 C34 C35 46.3(7) . . . . ?
C8 C9 C40 C41 -36.4(8) . . . . ?
C8 C9 C40 C45 144.6(6) . . . . ?
N1 N2 C3 C2 1.5(5) . . . . ?
N1 N2 C3 C16 -173.7(4) . . . . ?
C19 C18 C17 C16 0.8(8) . . . . ?
N4 N3 C4 C5 -0.4(6) . . . . ?
N4 N3 C4 C22 174.2(5) . . . . ?
N4 C6 C28B C29B 136.9(4) . . . . ?
N4 C6 C28B C33B -39.9(6) . . . . ?
N4 C6 C28A C29A 144.0(10) . . . . ?
N4 C6 C28A C33A -41.3(16) . . . . ?
N3 Cu2 O1A Cu1 -179.7(12) . . . . ?
N3 N4 C6 C5 -0.7(5) . . . . ?
N3 N4 C6 C28B 171.7(4) . . . . ?
N3 N4 C6 C28A -161.4(11) . . . . ?
N3 C4 C22 C27 49.6(8) . . . . ?
N3 C4 C22 C23 -128.8(6) . . . . ?
C5 C4 C22 C27 -137.0(6) . . . . ?
C5 C4 C22 C23 44.6(9) . . . . ?
C5 C6 C28B C29B -53.1(8) . . . . ?
C5 C6 C28B C33B 130.0(6) . . . . ?
C5 C6 C28A C29A -15.5(15) . . . . ?
C5 C6 C28A C33A 159.2(10) . . . . ?
C7 C8 C9 N6 0.7(5) . . . . ?
C7 C8 C9 C40 -177.3(5) . . . . ?
C7 C34 C35 C36 -179.8(4) . . . . ?
C39 C34 C35 C36 -0.1(7) . . . . ?
C10 C15 C14 C13 1.3(10) . . . . ?
C34 C39 C38 C37 -1.2(9) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C21 C16 C3 N2 -44.6(6) . . . . ?
C21 C16 C3 C2 141.6(5) . . . . ?
C21 C16 C17 C18 0.5(7) . . . . ?
C1 C10 C11 C12 -177.5(5) . . . . ?
C1 C10 C15 C14 176.4(5) . . . . ?
C1 C2 C3 N2 -1.7(5) . . . . ?
C1 C2 C3 C16 172.7(5) . . . . ?
C12 C13 C14 C15 0.7(11) . . . . ?
C9 N6 N5 Cu2 -174.6(3) . . . . ?
C9 N6 N5 C7 -0.4(5) . . . . ?
C9 C8 C7 N5 -0.9(5) . . . . ?
C9 C8 C7 C34 178.1(4) . . . . ?
C9 C40 C41 C42 179.9(5) . . . . ?
C9 C40 C45 C44 178.8(5) . . . . ?
C16 C21 C20 C19 0.8(7) . . . . ?
C40 C41 C42 C43 0.9(10) . . . . ?
C40 C45 C44 C43 1.9(10) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C3 N2 N1 Cu1 159.1(3) . . . 2 ?
C3 N2 N1 C1 -0.8(5) . . . . ?
C3 C2 C1 N1 1.2(5) . . . . ?
C3 C2 C1 C10 -178.7(4) . . . . ?
C3 C16 C17 C18 -174.3(4) . . . . ?
C17 C16 C3 N2 130.0(5) . . . . ?
C17 C16 C3 C2 -43.8(7) . . . . ?
C36 C37 C38 C39 1.3(10) . . . . ?
C20 C19 C18 C17 -1.3(8) . . . . ?
C20 C21 C16 C3 173.4(4) . . . . ?
C20 C21 C16 C17 -1.3(7) . . . . ?
C11 C10 C1 N1 128.0(5) . . . . ?
C11 C10 C1 C2 -52.1(7) . . . . ?
C11 C10 C15 C14 -2.1(8) . . . . ?
C11 C12 C13 C14 -1.8(10) . . . . ?
C4 C5 C6 N4 0.5(6) . . . . ?
C4 C5 C6 C28B -170.1(5) . . . . ?
C4 C5 C6 C28A 164.9(9) . . . . ?
C4 C22 C27 C26 -179.1(6) . . . . ?
C4 C22 C23 C24 177.7(7) . . . . ?
C15 C10 C1 N1 -50.5(7) . . . . ?
C15 C10 C1 C2 129.4(6) . . . . ?
C15 C10 C11 C12 1.0(8) . . . . ?
C6 N4 N3 Cu2 165.1(3) . . . . ?
C6 N4 N3 C4 0.7(5) . . . . ?
C6 C5 C4 N3 0.0(6) . . . . ?
C6 C5 C4 C22 -174.2(6) . . . . ?
C6 C28B C29B C30B -176.8(6) . . . . ?
C6 C28B C33B C32B 176.8(6) . . . . ?
C6 C28A C29A C30A 174.5(18) . . . . ?
C6 C28A C33A C32A -175.0(17) . . . . ?
C13 C12 C11 C10 1.0(9) . . . . ?
C41 C40 C45 C44 -0.2(9) . . . . ?
C38 C39 C34 C7 -179.7(5) . . . . ?
C38 C39 C34 C35 0.6(8) . . . . ?
C45 C40 C41 C42 -1.1(9) . . . . ?
C42 C43 C44 C45 -2.2(11) . . . . ?
C44 C43 C42 C41 0.8(11) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C22 C27 C26 C25 -0.3(12) . . . . ?
C22 C23 C24 C25 3.0(13) . . . . ?
C27 C22 C23 C24 -0.6(11) . . . . ?
C27 C26 C25 C24 3.0(15) . . . . ?
C23 C22 C27 C26 -0.8(10) . . . . ?
C23 C24 C25 C26 -4.3(16) . . . . ?

_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_[CuIIpz(OMe)]6+H2O+72H
_database_code_depnum_ccdc_archive 'CCDC 1821683'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C93.5 H73 Cl6 Cu6 N12 O6)'
_chemical_formula_sum            'C187 H146 Cl12 Cu12 N24 O12'
_chemical_formula_weight         4109.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6+H20
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'

_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                   29.0473(9)
_cell_length_b                   16.4211(7)
_cell_length_c                   19.2985(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.186(3)
_cell_angle_gamma                90
_cell_volume                     9060.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.6940
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17004
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.143
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  30.00   1.00   75.00    --  -19.25  37.00  90.00   73
  2  ω    -43.00  21.00   1.00   75.00    --  -19.25  19.00  30.00   64
  3  ω     37.00  70.00   1.00   75.00    --   18.94 178.00-150.00   33
  4  ω     36.00  94.00   1.00   75.00    --   18.94 178.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0166769000
_diffrn_orient_matrix_UB_12      -0.0199237000
_diffrn_orient_matrix_UB_13      0.0257709000
_diffrn_orient_matrix_UB_21      0.0039962000
_diffrn_orient_matrix_UB_22      -0.0290722000
_diffrn_orient_matrix_UB_23      -0.0254627000
_diffrn_orient_matrix_UB_31      0.0179202000
_diffrn_orient_matrix_UB_32      0.0249697000
_diffrn_orient_matrix_UB_33      -0.0091090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6326
_reflns_number_total             7954
_reflns_odcompleteness_completeness 99.62
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      2.567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+73.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3A-H3A
 0.84 with sigma of 0.005
 O1B-H1B
 1.84 with sigma of 0.005
 C4-C22A \\sim C4-C22B
 with sigma of 0.02
 C6-C28A \\sim C6-C28B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C48B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O1A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C48B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28A) = Uanis(C28B)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31A) = Uanis(C31B)
Uanis(C30A) = Uanis(C30B)
Uanis(C29A) = Uanis(C29B)
Uanis(C22A) = Uanis(C22B)
Uanis(C27A) = Uanis(C27B)
Uanis(C26A) = Uanis(C26B)
Uanis(C25A) = Uanis(C25B)
Uanis(C24B) = Uanis(C24A)
Uanis(C23A) = Uanis(C23B)
Uanis(O3B) = Uanis(O3A)
Uanis(O1A) = Uanis(O1B)
4. Others
 Fixed Sof: Cl2A(0.75) O1B(0.5) H1B(0.5) O3B(0.25) C22A(0.75) C27A(0.75)
 H27A(0.75) C26A(0.75) H26A(0.75) C23A(0.75) H23A(0.75) C25A(0.75) H25A(0.75)
 C24A(0.75) H24A(0.75) C48B(0.25) H48A(0.25) H48B(0.25) H48C(0.25) O3A(0.75)
 H3A(0.75) C46A(0.5) H46A(0.5) H46B(0.5) H46C(0.5) O1A(0.5) C28A(0.75)
 C33A(0.75) H33A(0.75) C29A(0.75) H29A(0.75) C30A(0.75) H30A(0.75) C32A(0.75)
 H32A(0.75) C31A(0.75) H31A(0.75) C28B(0.25) C33B(0.25) H33B(0.25) C32B(0.25)
 H32B(0.25) C31B(0.25) H31B(0.25) C30B(0.25) H30B(0.25) C29B(0.25) H29B(0.25)
 C22B(0.25) C27B(0.25) H27B(0.25) C26B(0.25) H26B(0.25) C25B(0.25) H25B(0.25)
 C24B(0.25) H24B(0.25) C23B(0.25) H23B(0.25) Cl2B(0.25)
5.a Riding coordinates:
 O1B(H1B), O3A(H3A)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C17(H17), C11(H11), C12(H12), C39(H39), C21(H21),
 C37(H37), C14(H14), C13(H13), C35(H35), C43(H43), C36(H36), C15(H15), C38(H38),
  C20(H20), C44(H44), C27A(H27A), C26A(H26A), C41(H41), C23A(H23A), C25A(H25A),
 C42(H42), C45(H45), C24A(H24A), C33A(H33A), C29A(H29A), C30A(H30A), C32A(H32A),
  C31A(H31A), C33B(H33B), C32B(H32B), C31B(H31B), C30B(H30B), C29B(H29B),
 C27B(H27B), C26B(H26B), C25B(H25B), C24B(H24B), C23B(H23B)
5.c Fitted hexagon refined as free rotating group:
 C28B(C33B,C32B,C31B,C30B,C29B), C22B(C27B,C26B,C25B,C24B,C23B)
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48B(H48A,H48B,H48C), C46A(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.60186(2) 0.32779(4) 0.72346(3) 0.02697(15) Uani 1 1 d . . . . .
Cu2 Cu 0.55323(2) 0.17129(4) 0.74721(3) 0.02667(15) Uani 1 1 d . . . . .
Cu3 Cu 0.54683(2) 0.48674(4) 0.72751(3) 0.03415(17) Uani 1 1 d . . . . .
Cl3 Cl 0.72940(4) 0.54551(10) 0.89745(9) 0.0569(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46918(4) -0.07019(9) 0.54586(8) 0.0446(3) Uani 1 1 d . . . . .
Cl2A Cl 0.64321(13) 0.53717(18) 0.50121(18) 0.0605(8) Uani 0.75 1 d . . P A 1
O2 O 0.59515(11) 0.2513(2) 0.79660(16) 0.0304(8) Uani 1 1 d . . . . .
O1B O 0.5604(8) 0.2490(17) 0.6757(16) 0.027(3) Uani 0.5 1 d D . P B 2
H1B H 0.5492 0.2452 0.6315 0.033 Uiso 0.5 1 d DR . P B 2
N1 N 0.46551(12) 0.1110(3) 0.6736(2) 0.0295(9) Uani 1 1 d . . . . .
O3B O 0.4819(9) 0.4568(14) 0.6898(14) 0.0507(17) Uani 0.25 1 d . U P C 2
N2 N 0.51270(12) 0.0999(2) 0.6814(2) 0.0282(9) Uani 1 1 d . . . . .
N6 N 0.61115(13) 0.4847(3) 0.7805(2) 0.0304(9) Uani 1 1 d . . . . .
N5 N 0.63430(13) 0.4129(2) 0.7831(2) 0.0291(9) Uani 1 1 d . . . . .
N4 N 0.57046(14) 0.4671(3) 0.6387(2) 0.0355(10) Uani 1 1 d . . . . .
N3 N 0.59924(13) 0.4024(3) 0.6422(2) 0.0317(9) Uani 1 1 d . . . . .
C1 C 0.44419(16) 0.0555(3) 0.6273(2) 0.0296(11) Uani 1 1 d . . . . .
C7 C 0.67704(15) 0.4217(3) 0.8233(2) 0.0303(11) Uani 1 1 d . . . . .
C34 C 0.71130(16) 0.3542(3) 0.8348(3) 0.0333(11) Uani 1 1 d . . . . .
C2 C 0.47851(16) 0.0083(3) 0.6050(3) 0.0300(11) Uani 1 1 d . . . . .
C10 C 0.39266(16) 0.0511(3) 0.6075(3) 0.0314(11) Uani 1 1 d . . . . .
C8 C 0.68024(16) 0.5015(3) 0.8473(3) 0.0368(12) Uani 1 1 d . . . . .
C18 C 0.65283(17) 0.0291(4) 0.6573(3) 0.0392(13) Uani 1 1 d . . . . .
H18 H 0.6784 0.0656 0.6592 0.047 Uiso 1 1 calc R . . . .
C3 C 0.52144(16) 0.0375(3) 0.6409(3) 0.0295(11) Uani 1 1 d . . . . .
C19 C 0.66079(18) -0.0532(4) 0.6653(3) 0.0432(14) Uani 1 1 d . . . . .
H19 H 0.6919 -0.0736 0.6729 0.052 Uiso 1 1 calc R . . . .
C17 C 0.60717(17) 0.0590(3) 0.6463(3) 0.0358(12) Uani 1 1 d . . . . .
H17 H 0.6018 0.1158 0.6401 0.043 Uiso 1 1 calc R . . . .
C11 C 0.37168(17) 0.0499(3) 0.5375(3) 0.0366(12) Uani 1 1 d . . . . .
H11 H 0.3905 0.0493 0.5019 0.044 Uiso 1 1 calc R . . . .
C16 C 0.56951(16) 0.0068(3) 0.6445(2) 0.0307(11) Uani 1 1 d . . . . .
C9 C 0.63837(16) 0.5402(3) 0.8194(3) 0.0341(12) Uani 1 1 d . . . . .
C12 C 0.32338(18) 0.0497(4) 0.5189(3) 0.0471(15) Uani 1 1 d . . . . .
H12 H 0.3091 0.0491 0.4706 0.057 Uiso 1 1 calc R . . . .
C39 C 0.71920(19) 0.3072(4) 0.7786(3) 0.0450(14) Uani 1 1 d . . . . .
H39 H 0.7026 0.3181 0.7325 0.054 Uiso 1 1 calc R . . . .
C5 C 0.61794(19) 0.4894(4) 0.5644(3) 0.0437(14) Uani 1 1 d . . . . .
C21 C 0.57849(17) -0.0760(3) 0.6522(3) 0.0394(12) Uani 1 1 d . . . . .
H21 H 0.5532 -0.1130 0.6506 0.047 Uiso 1 1 calc R . . . .
C37 C 0.7758(2) 0.2278(4) 0.8563(4) 0.0618(19) Uani 1 1 d . . . . .
H37 H 0.7979 0.1845 0.8635 0.074 Uiso 1 1 calc R . . . .
C14 C 0.31687(18) 0.0493(4) 0.6402(3) 0.0546(17) Uani 1 1 d . . . . .
H14 H 0.2979 0.0491 0.6756 0.066 Uiso 1 1 calc R . . . .
C4 C 0.62878(18) 0.4151(4) 0.5968(3) 0.0425(14) Uani 1 1 d D . . . .
C13 C 0.29612(18) 0.0503(5) 0.5703(3) 0.0564(18) Uani 1 1 d . . . . .
H13 H 0.2630 0.0513 0.5576 0.068 Uiso 1 1 calc R . . . .
C35 C 0.73622(17) 0.3361(4) 0.9019(3) 0.0433(14) Uani 1 1 d . . . . .
H35 H 0.7309 0.3673 0.9412 0.052 Uiso 1 1 calc R . . . .
C6 C 0.58085(19) 0.5208(3) 0.5908(3) 0.0383(12) Uani 1 1 d D . . . .
C40 C 0.62311(18) 0.6249(3) 0.8242(3) 0.0412(13) Uani 1 1 d . . . . .
C47 C 0.6126(2) 0.2553(4) 0.8697(3) 0.0582(18) Uani 1 1 d . . . . .
H47A H 0.6435 0.2298 0.8798 0.087 Uiso 1 1 calc GR . . . .
H47B H 0.5912 0.2264 0.8952 0.087 Uiso 1 1 calc GR . . . .
H47C H 0.6150 0.3124 0.8846 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.5915(3) 0.7842(4) 0.8311(5) 0.078(2) Uani 1 1 d . . . . .
H43 H 0.5815 0.8391 0.8331 0.093 Uiso 1 1 calc R . . . .
C22A C 0.6696(2) 0.3620(5) 0.5939(3) 0.0354(17) Uani 0.75 1 d D . P D 1
C36 C 0.7682(2) 0.2741(4) 0.9116(4) 0.0563(17) Uani 1 1 d . . . . .
H36 H 0.7851 0.2633 0.9574 0.068 Uiso 1 1 calc R . . . .
C15 C 0.36513(17) 0.0487(4) 0.6594(3) 0.0422(13) Uani 1 1 d . . . . .
H15 H 0.3793 0.0467 0.7076 0.051 Uiso 1 1 calc R . . . .
C38 C 0.7514(2) 0.2441(4) 0.7896(4) 0.0626(18) Uani 1 1 d . . . . .
H38 H 0.7567 0.2118 0.7509 0.075 Uiso 1 1 calc R . . . .
C20 C 0.62393(19) -0.1055(4) 0.6624(3) 0.0467(14) Uani 1 1 d . . . . .
H20 H 0.6294 -0.1625 0.6673 0.056 Uiso 1 1 calc R . . . .
C44 C 0.5779(3) 0.7391(5) 0.7705(5) 0.079(2) Uani 1 1 d . . . . .
H44 H 0.5572 0.7619 0.7317 0.095 Uiso 1 1 calc R . . . .
C27A C 0.6620(3) 0.2792(4) 0.5867(4) 0.0386(16) Uani 0.75 1 d . . P D 1
H27A H 0.6315 0.2573 0.5836 0.046 Uiso 0.75 1 calc R . P D 1
C26A C 0.6993(3) 0.2298(6) 0.5840(5) 0.060(2) Uani 0.75 1 d . . P D 1
H26A H 0.6940 0.1729 0.5788 0.072 Uiso 0.75 1 calc R . P D 1
C41 C 0.6350(2) 0.6709(4) 0.8854(4) 0.0598(18) Uani 1 1 d . . . . .
H41 H 0.6540 0.6474 0.9255 0.072 Uiso 1 1 calc R . . . .
C23A C 0.7141(3) 0.3944(6) 0.5973(5) 0.052(2) Uani 0.75 1 d . . P D 1
H23A H 0.7190 0.4515 0.6017 0.062 Uiso 0.75 1 calc R . P D 1
C25A C 0.7448(3) 0.2590(6) 0.5887(6) 0.074(3) Uani 0.75 1 d . . P D 1
H25A H 0.7704 0.2231 0.5882 0.089 Uiso 0.75 1 calc R . P D 1
C42 C 0.6197(3) 0.7500(5) 0.8885(5) 0.074(2) Uani 1 1 d . . . . .
H42 H 0.6286 0.7809 0.9303 0.089 Uiso 1 1 calc R . . . .
C45 C 0.5946(3) 0.6601(4) 0.7664(4) 0.0588(17) Uani 1 1 d . . . . .
H45 H 0.5865 0.6301 0.7239 0.071 Uiso 1 1 calc R . . . .
C24A C 0.7511(3) 0.3423(6) 0.5942(5) 0.066(3) Uani 0.75 1 d . . P D 1
H24A H 0.7815 0.3642 0.5958 0.080 Uiso 0.75 1 calc R . P D 1
C48B C 0.4625(7) 0.4251(14) 0.6254(11) 0.039(5) Uani 0.25 1 d . U P C 2
H48A H 0.4772 0.4500 0.5887 0.058 Uiso 0.25 1 calc GR . P C 2
H48B H 0.4289 0.4365 0.6159 0.058 Uiso 0.25 1 calc GR . P C 2
H48C H 0.4676 0.3661 0.6257 0.058 Uiso 0.25 1 calc GR . P C 2
O3A O 0.4818(2) 0.4952(4) 0.6921(4) 0.0507(17) Uani 0.75 1 d D . P C 1
H3A H 0.4683 0.5039 0.6493 0.061 Uiso 0.75 1 d DR . P C 1
C46A C 0.5327(4) 0.2493(7) 0.6082(6) 0.052(3) Uani 0.5 1 d . U P B 1
H46A H 0.5029 0.2654 0.6213 0.078 Uiso 0.5 1 calc GR . P B 1
H46B H 0.5288 0.1972 0.5829 0.078 Uiso 0.5 1 calc GR . P B 1
H46C H 0.5427 0.2910 0.5777 0.078 Uiso 0.5 1 calc GR . P B 1
O1A O 0.5680(8) 0.2405(17) 0.6716(16) 0.027(3) Uani 0.5 1 d . U P B 1
C28A C 0.5490(3) 0.5929(4) 0.5710(4) 0.0424(19) Uani 0.75 1 d D . P E 1
C33A C 0.5004(3) 0.5849(6) 0.5580(5) 0.061(2) Uani 0.75 1 d . . P E 1
H33A H 0.4870 0.5332 0.5640 0.073 Uiso 0.75 1 calc R . P E 1
C29A C 0.5682(3) 0.6680(5) 0.5620(5) 0.060(2) Uani 0.75 1 d . . P E 1
H29A H 0.6013 0.6736 0.5689 0.073 Uiso 0.75 1 calc R . P E 1
C30A C 0.5397(4) 0.7369(8) 0.5426(7) 0.088(3) Uani 0.75 1 d . U P E 1
H30A H 0.5527 0.7893 0.5382 0.106 Uiso 0.75 1 calc R . P E 1
C32A C 0.4715(5) 0.6502(8) 0.5367(7) 0.092(3) Uani 0.75 1 d . U P E 1
H32A H 0.4384 0.6443 0.5267 0.111 Uiso 0.75 1 calc R . P E 1
C31A C 0.4926(6) 0.7242(12) 0.5307(10) 0.143(6) Uani 0.75 1 d . U P E 1
H31A H 0.4730 0.7699 0.5173 0.172 Uiso 0.75 1 calc R . P E 1
C28B C 0.5719(6) 0.6055(8) 0.5763(11) 0.0424(19) Uani 0.25 1 d D . P E 2
C33B C 0.5280(6) 0.6320(12) 0.5856(11) 0.061(2) Uani 0.25 1 d G . P E 2
H33B H 0.5067 0.5948 0.6006 0.073 Uiso 0.25 1 calc R . P E 2
C32B C 0.5152(7) 0.7130(13) 0.5730(15) 0.092(3) Uani 0.25 1 d G . P E 2
H32B H 0.4852 0.7311 0.5793 0.111 Uiso 0.25 1 calc R . P E 2
C31B C 0.5464(9) 0.7674(9) 0.5511(16) 0.143(6) Uani 0.25 1 d G . P E 2
H31B H 0.5377 0.8227 0.5425 0.172 Uiso 0.25 1 calc R . P E 2
C30B C 0.5903(8) 0.7408(9) 0.5418(13) 0.088(3) Uani 0.25 1 d G . P E 2
H30B H 0.6116 0.7780 0.5268 0.106 Uiso 0.25 1 calc R . P E 2
C29B C 0.6031(5) 0.6599(10) 0.5544(11) 0.060(2) Uani 0.25 1 d G . P E 2
H29B H 0.6331 0.6417 0.5481 0.073 Uiso 0.25 1 calc R . P E 2
C22B C 0.6514(5) 0.3288(7) 0.5757(8) 0.0354(17) Uani 0.25 1 d D . P D 2
C27B C 0.6292(4) 0.2554(8) 0.5556(8) 0.0386(16) Uani 0.25 1 d G . P D 2
H27B H 0.5962 0.2510 0.5517 0.046 Uiso 0.25 1 calc R . P D 2
C26B C 0.6552(6) 0.1884(7) 0.5410(9) 0.060(2) Uani 0.25 1 d G . P D 2
H26B H 0.6400 0.1383 0.5272 0.072 Uiso 0.25 1 calc R . P D 2
C25B C 0.7034(5) 0.1949(9) 0.5467(11) 0.074(3) Uani 0.25 1 d G . P D 2
H25B H 0.7212 0.1491 0.5367 0.089 Uiso 0.25 1 calc R . P D 2
C24B C 0.7256(4) 0.2683(11) 0.5669(12) 0.066(3) Uani 0.25 1 d G . P D 2
H24B H 0.7586 0.2727 0.5707 0.080 Uiso 0.25 1 calc R . P D 2
C23B C 0.6996(5) 0.3352(9) 0.5814(10) 0.052(2) Uani 0.25 1 d G . P D 2
H23B H 0.7148 0.3854 0.5952 0.062 Uiso 0.25 1 calc R . P D 2
Cl2B Cl 0.6441(4) 0.4982(6) 0.4850(5) 0.062(2) Uani 0.25 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 3.0064(8) . ?
Cu1 O2 1.925(3) . ?
Cu1 O1B 1.89(3) . ?
Cu1 N5 1.944(4) . ?
Cu1 N3 1.981(4) . ?
Cu1 O1A 1.92(3) . ?
Cu2 O2 1.926(3) . ?
Cu2 O1B 1.92(3) . ?
Cu2 N1 1.976(4) 2_656 ?
Cu2 N2 1.960(4) . ?
Cu2 O1A 1.96(3) . ?
Cu3 Cu3 2.9985(11) 2_656 ?
Cu3 O3B 1.96(2) . ?
Cu3 O3B 1.99(3) 2_656 ?
Cu3 N6 1.965(4) . ?
Cu3 N4 1.982(4) . ?
Cu3 O3A 1.898(7) . ?
Cu3 O3A 1.891(7) 2_656 ?
Cl3 C8 1.734(5) . ?
Cl1 C2 1.711(5) . ?
Cl2A C5 1.721(6) . ?
O2 C47 1.413(6) . ?
O1B H1B 0.8598 . ?
N1 Cu2 1.976(4) 2_656 ?
N1 N2 1.364(5) . ?
N1 C1 1.349(6) . ?
O3B Cu3 1.99(3) 2_656 ?
O3B C48B 1.37(3) . ?
N2 C3 1.342(6) . ?
N6 N5 1.354(6) . ?
N6 C9 1.345(6) . ?
N5 C7 1.351(6) . ?
N4 N3 1.347(6) . ?
N4 C6 1.350(7) . ?
N3 C4 1.346(6) . ?
C1 C2 1.389(7) . ?
C1 C10 1.480(6) . ?
C7 C34 1.480(7) . ?
C7 C8 1.387(7) . ?
C34 C39 1.383(7) . ?
C34 C35 1.399(7) . ?
C2 C3 1.400(6) . ?
C10 C11 1.380(7) . ?
C10 C15 1.389(7) . ?
C8 C9 1.393(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(8) . ?
C18 C17 1.394(7) . ?
C3 C16 1.474(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C16 C21 1.387(7) . ?
C9 C40 1.467(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(8) . ?
C5 C4 1.382(8) . ?
C5 C6 1.371(8) . ?
C5 Cl2B 1.834(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.387(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.361(10) . ?
C37 C38 1.381(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(8) . ?
C14 C15 1.385(7) . ?
C4 C22A 1.481(8) . ?
C4 C22B 1.643(11) . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.368(9) . ?
C6 C28A 1.510(9) . ?
C6 C28B 1.432(13) . ?
C40 C41 1.392(8) . ?
C40 C45 1.393(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.383(11) . ?
C43 C42 1.375(11) . ?
C22A C27A 1.380(10) . ?
C22A C23A 1.387(10) . ?
C36 H36 0.9500 . ?
C15 H15 0.9500 . ?
C38 H38 0.9500 . ?
C20 H20 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.392(9) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.361(10) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.394(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.384(11) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.381(14) . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
C24A H24A 0.9500 . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
O3A Cu3 1.891(7) 2_656 ?
O3A H3A 0.8602 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46A O1A 1.46(3) . ?
C28A C33A 1.394(12) . ?
C28A C29A 1.378(11) . ?
C33A H33A 0.9500 . ?
C33A C32A 1.380(14) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.413(14) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.361(19) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.38(2) . ?
C31A H31A 0.9500 . ?
C28B C33B 1.3900 . ?
C28B C29B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C22B C27B 1.3900 . ?
C22B C23B 1.3900 . ?
C27B H27B 0.9500 . ?
C27B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 Cu2 38.67(9) . . ?
O2 Cu1 N5 97.83(15) . . ?
O2 Cu1 N3 171.65(15) . . ?
O1B Cu1 Cu2 38.2(9) . . ?
O1B Cu1 O2 76.9(9) . . ?
O1B Cu1 N5 168.5(8) . . ?
O1B Cu1 N3 96.0(9) . . ?
N5 Cu1 Cu2 135.70(12) . . ?
N5 Cu1 N3 88.34(17) . . ?
N3 Cu1 Cu2 134.10(12) . . ?
O1A Cu1 Cu2 39.6(9) . . ?
O1A Cu1 O2 77.7(9) . . ?
O1A Cu1 N5 175.2(9) . . ?
O1A Cu1 N3 96.0(9) . . ?
O2 Cu2 Cu1 38.65(9) . . ?
O2 Cu2 N1 101.27(15) . 2_656 ?
O2 Cu2 N2 169.52(15) . . ?
O2 Cu2 O1A 76.7(8) . . ?
O1B Cu2 Cu1 37.6(8) . . ?
O1B Cu2 O2 76.3(8) . . ?
O1B Cu2 N1 165.9(7) . 2_656 ?
O1B Cu2 N2 93.5(8) . . ?
N1 Cu2 Cu1 138.33(12) 2_656 . ?
N2 Cu2 Cu1 131.04(12) . . ?
N2 Cu2 N1 89.20(16) . 2_656 ?
O1A Cu2 Cu1 38.6(8) . . ?
O1A Cu2 N1 174.1(8) . 2_656 ?
O1A Cu2 N2 92.8(8) . . ?
O3B Cu3 Cu3 41.0(8) . 2_656 ?
O3B Cu3 Cu3 40.2(7) 2_656 2_656 ?
O3B Cu3 O3B 74.0(12) . 2_656 ?
O3B Cu3 N6 162.3(7) . . ?
O3B Cu3 N4 95.5(8) . . ?
N6 Cu3 Cu3 132.60(12) . 2_656 ?
N6 Cu3 O3B 94.2(7) . 2_656 ?
N6 Cu3 N4 90.28(16) . . ?
N4 Cu3 Cu3 136.14(12) . 2_656 ?
N4 Cu3 O3B 155.8(7) . 2_656 ?
O3A Cu3 Cu3 37.6(2) . 2_656 ?
O3A Cu3 Cu3 37.8(2) 2_656 2_656 ?
O3A Cu3 N6 95.1(2) 2_656 . ?
O3A Cu3 N6 169.5(3) . . ?
O3A Cu3 N4 100.1(3) . . ?
O3A Cu3 N4 172.5(2) 2_656 . ?
O3A Cu3 O3A 74.7(4) 2_656 . ?
Cu1 O2 Cu2 102.67(14) . . ?
C47 O2 Cu1 129.6(3) . . ?
C47 O2 Cu2 127.5(3) . . ?
Cu1 O1B Cu2 104.2(14) . . ?
Cu1 O1B H1B 129.1 . . ?
Cu2 O1B H1B 126.5 . . ?
N2 N1 Cu2 113.0(3) . 2_656 ?
C1 N1 Cu2 134.0(3) . 2_656 ?
C1 N1 N2 108.5(4) . . ?
Cu3 O3B Cu3 98.8(12) . 2_656 ?
C48B O3B Cu3 131.0(18) . 2_656 ?
C48B O3B Cu3 130.2(19) . . ?
N1 N2 Cu2 117.9(3) . . ?
C3 N2 Cu2 132.9(3) . . ?
C3 N2 N1 109.1(4) . . ?
N5 N6 Cu3 117.0(3) . . ?
C9 N6 Cu3 133.6(4) . . ?
C9 N6 N5 109.3(4) . . ?
N6 N5 Cu1 114.8(3) . . ?
C7 N5 Cu1 135.9(3) . . ?
C7 N5 N6 109.1(4) . . ?
N3 N4 Cu3 113.1(3) . . ?
N3 N4 C6 109.8(4) . . ?
C6 N4 Cu3 129.8(4) . . ?
N4 N3 Cu1 117.7(3) . . ?
C4 N3 Cu1 132.1(4) . . ?
C4 N3 N4 107.9(4) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 C10 122.0(4) . . ?
C2 C1 C10 129.9(4) . . ?
N5 C7 C34 122.0(4) . . ?
N5 C7 C8 107.1(4) . . ?
C8 C7 C34 130.8(4) . . ?
C39 C34 C7 120.1(5) . . ?
C39 C34 C35 118.5(5) . . ?
C35 C34 C7 121.5(5) . . ?
C1 C2 Cl1 126.1(4) . . ?
C1 C2 C3 106.3(4) . . ?
C3 C2 Cl1 127.6(4) . . ?
C11 C10 C1 120.3(4) . . ?
C11 C10 C15 119.7(4) . . ?
C15 C10 C1 120.0(4) . . ?
C7 C8 Cl3 125.4(4) . . ?
C7 C8 C9 107.4(4) . . ?
C9 C8 Cl3 127.0(4) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
N2 C3 C2 107.8(4) . . ?
N2 C3 C16 120.6(4) . . ?
C2 C3 C16 131.3(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.8 . . ?
C17 C16 C3 121.8(5) . . ?
C17 C16 C21 118.1(5) . . ?
C21 C16 C3 119.9(4) . . ?
N6 C9 C8 107.1(5) . . ?
N6 C9 C40 121.5(5) . . ?
C8 C9 C40 131.3(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C34 C39 H39 120.1 . . ?
C34 C39 C38 119.9(6) . . ?
C38 C39 H39 120.1 . . ?
C4 C5 Cl2A 129.2(5) . . ?
C4 C5 Cl2B 110.6(5) . . ?
C6 C5 Cl2A 123.6(5) . . ?
C6 C5 C4 107.2(5) . . ?
C6 C5 Cl2B 138.6(6) . . ?
C16 C21 H21 119.5 . . ?
C16 C21 C20 120.9(5) . . ?
C20 C21 H21 119.5 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(6) . . ?
C38 C37 H37 120.2 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
N3 C4 C5 108.1(5) . . ?
N3 C4 C22A 122.8(5) . . ?
N3 C4 C22B 110.9(7) . . ?
C5 C4 C22A 128.5(5) . . ?
C5 C4 C22B 135.9(7) . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
N4 C6 C5 107.1(5) . . ?
N4 C6 C28A 118.9(5) . . ?
N4 C6 C28B 135.4(9) . . ?
C5 C6 C28A 133.5(5) . . ?
C5 C6 C28B 114.9(9) . . ?
C41 C40 C9 122.3(6) . . ?
C41 C40 C45 118.5(6) . . ?
C45 C40 C9 119.1(5) . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(7) . . ?
C27A C22A C4 117.9(6) . . ?
C27A C22A C23A 120.9(7) . . ?
C23A C22A C4 121.2(7) . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C22A C27A H27A 120.7 . . ?
C26A C27A C22A 118.5(7) . . ?
C26A C27A H27A 120.7 . . ?
C27A C26A H26A 118.5 . . ?
C27A C26A C25A 122.9(9) . . ?
C25A C26A H26A 118.5 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(7) . . ?
C42 C41 H41 119.5 . . ?
C22A C23A H23A 120.5 . . ?
C24A C23A C22A 119.0(8) . . ?
C24A C23A H23A 120.5 . . ?
C26A C25A H25A 121.4 . . ?
C24A C25A C26A 117.2(8) . . ?
C24A C25A H25A 121.4 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(7) . . ?
C44 C45 H45 119.8 . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A C23A 121.5(8) . . ?
C25A C24A H24A 119.3 . . ?
O3B C48B H48A 109.5 . . ?
O3B C48B H48B 109.5 . . ?
O3B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
Cu3 O3A Cu3 104.7(4) 2_656 . ?
Cu3 O3A H3A 127.8 . . ?
Cu3 O3A H3A 127.5 2_656 . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
O1A C46A H46A 109.5 . . ?
O1A C46A H46B 109.5 . . ?
O1A C46A H46C 109.5 . . ?
Cu1 O1A Cu2 101.8(13) . . ?
C46A O1A Cu1 125.7(18) . . ?
C46A O1A Cu2 117.9(15) . . ?
C33A C28A C6 121.8(7) . . ?
C29A C28A C6 119.2(7) . . ?
C29A C28A C33A 118.9(8) . . ?
C28A C33A H33A 119.2 . . ?
C32A C33A C28A 121.6(10) . . ?
C32A C33A H33A 119.2 . . ?
C28A C29A H29A 119.4 . . ?
C28A C29A C30A 121.1(9) . . ?
C30A C29A H29A 119.4 . . ?
C29A C30A H30A 121.7 . . ?
C31A C30A C29A 116.6(13) . . ?
C31A C30A H30A 121.7 . . ?
C33A C32A H32A 121.5 . . ?
C31A C32A C33A 117.0(13) . . ?
C31A C32A H32A 121.5 . . ?
C30A C31A C32A 124.8(17) . . ?
C30A C31A H31A 117.6 . . ?
C32A C31A H31A 117.6 . . ?
C33B C28B C6 114.7(12) . . ?
C33B C28B C29B 120.0 . . ?
C29B C28B C6 125.3(12) . . ?
C28B C33B H33B 120.0 . . ?
C28B C33B C32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C27B C22B C4 129.1(9) . . ?
C27B C22B C23B 120.0 . . ?
C23B C22B C4 110.9(9) . . ?
C22B C27B H27B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?

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 N5 C7 C34 -5.2(7) . . . . ?
Cu1 N5 C7 C8 174.0(4) . . . . ?
Cu1 N3 C4 C5 -161.8(4) . . . . ?
Cu1 N3 C4 C22A 9.4(9) . . . . ?
Cu1 N3 C4 C22B 39.2(9) . . . . ?
Cu2 N1 N2 Cu2 -19.5(4) 2_656 . . . ?
Cu2 N1 N2 C3 159.1(3) 2_656 . . . ?
Cu2 N1 C1 C2 -153.7(4) 2_656 . . . ?
Cu2 N1 C1 C10 26.3(7) 2_656 . . . ?
Cu2 N2 C3 C2 179.2(4) . . . . ?
Cu2 N2 C3 C16 4.4(7) . . . . ?
Cu3 N6 N5 Cu1 7.3(4) . . . . ?
Cu3 N6 N5 C7 -177.9(3) . . . . ?
Cu3 N6 C9 C8 176.9(4) . . . . ?
Cu3 N6 C9 C40 -5.6(7) . . . . ?
Cu3 N4 N3 Cu1 12.5(4) . . . . ?
Cu3 N4 N3 C4 -152.3(4) . . . . ?
Cu3 N4 C6 C5 146.0(4) . . . . ?
Cu3 N4 C6 C28A -40.8(7) . . . . ?
Cu3 N4 C6 C28B -13.8(14) . . . . ?
Cl3 C8 C9 N6 176.1(4) . . . . ?
Cl3 C8 C9 C40 -1.1(9) . . . . ?
Cl1 C2 C3 N2 179.4(4) . . . . ?
Cl1 C2 C3 C16 -6.5(8) . . . . ?
Cl2A C5 C4 N3 -179.2(5) . . . . ?
Cl2A C5 C4 C22A 10.2(10) . . . . ?
Cl2A C5 C6 N4 179.8(4) . . . . ?
Cl2A C5 C6 C28A 8.1(10) . . . . ?
O2 Cu1 O1B Cu2 -0.3(8) . . . . ?
N1 N2 C3 C2 1.0(5) . . . . ?
N1 N2 C3 C16 -173.8(4) . . . . ?
N1 C1 C2 Cl1 -179.7(4) . . . . ?
N1 C1 C2 C3 0.8(6) . . . . ?
N1 C1 C10 C11 129.1(5) . . . . ?
N1 C1 C10 C15 -50.4(7) . . . . ?
N2 N1 C1 C2 -0.2(5) . . . . ?
N2 N1 C1 C10 179.8(4) . . . . ?
N2 C3 C16 C17 -43.9(7) . . . . ?
N2 C3 C16 C21 130.4(5) . . . . ?
N6 Cu3 O3A Cu3 -22.9(14) . . . 2_656 ?
N6 N5 C7 C34 -178.4(4) . . . . ?
N6 N5 C7 C8 0.8(5) . . . . ?
N6 C9 C40 C41 145.6(5) . . . . ?
N6 C9 C40 C45 -32.5(7) . . . . ?
N5 Cu1 O1B Cu2 -64(5) . . . . ?
N5 N6 C9 C8 0.0(5) . . . . ?
N5 N6 C9 C40 177.6(4) . . . . ?
N5 C7 C34 C39 45.5(7) . . . . ?
N5 C7 C34 C35 -134.3(5) . . . . ?
N5 C7 C8 Cl3 -176.5(4) . . . . ?
N5 C7 C8 C9 -0.8(6) . . . . ?
N4 Cu3 O3A Cu3 165.8(3) . . . 2_656 ?
N4 N3 C4 C5 -0.1(6) . . . . ?
N4 N3 C4 C22A 171.1(6) . . . . ?
N4 N3 C4 C22B -159.1(7) . . . . ?
N4 C6 C28A C33A -43.9(10) . . . . ?
N4 C6 C28A C29A 139.3(7) . . . . ?
N4 C6 C28B C33B -37.9(18) . . . . ?
N4 C6 C28B C29B 142.3(11) . . . . ?
N3 Cu1 O1B Cu2 -175.8(8) . . . . ?
N3 N4 C6 C5 -1.2(6) . . . . ?
N3 N4 C6 C28A 171.9(5) . . . . ?
N3 N4 C6 C28B -161.0(12) . . . . ?
N3 C4 C22A C27A 52.8(9) . . . . ?
N3 C4 C22A C23A -128.1(7) . . . . ?
N3 C4 C22B C27B 46.9(13) . . . . ?
N3 C4 C22B C23B -132.0(8) . . . . ?
C1 N1 N2 Cu2 -179.0(3) . . . . ?
C1 N1 N2 C3 -0.5(5) . . . . ?
C1 C2 C3 N2 -1.1(6) . . . . ?
C1 C2 C3 C16 173.0(5) . . . . ?
C1 C10 C11 C12 -176.9(5) . . . . ?
C1 C10 C15 C14 176.3(6) . . . . ?
C7 C34 C39 C38 179.9(5) . . . . ?
C7 C34 C35 C36 -179.3(5) . . . . ?
C7 C8 C9 N6 0.4(6) . . . . ?
C7 C8 C9 C40 -176.7(5) . . . . ?
C34 C7 C8 Cl3 2.7(8) . . . . ?
C34 C7 C8 C9 178.4(5) . . . . ?
C34 C39 C38 C37 -0.2(10) . . . . ?
C34 C35 C36 C37 -1.1(9) . . . . ?
C2 C1 C10 C11 -50.9(8) . . . . ?
C2 C1 C10 C15 129.6(6) . . . . ?
C2 C3 C16 C17 142.7(6) . . . . ?
C2 C3 C16 C21 -43.0(8) . . . . ?
C10 C1 C2 Cl1 0.3(8) . . . . ?
C10 C1 C2 C3 -179.2(5) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C8 C7 C34 C39 -133.5(6) . . . . ?
C8 C7 C34 C35 46.7(8) . . . . ?
C8 C9 C40 C41 -37.6(9) . . . . ?
C8 C9 C40 C45 144.3(6) . . . . ?
C18 C19 C20 C21 -0.8(9) . . . . ?
C18 C17 C16 C3 173.1(5) . . . . ?
C18 C17 C16 C21 -1.4(7) . . . . ?
C3 C16 C21 C20 -173.9(5) . . . . ?
C19 C18 C17 C16 0.9(8) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C17 C16 C21 C20 0.7(8) . . . . ?
C11 C10 C15 C14 -3.2(9) . . . . ?
C11 C12 C13 C14 -1.4(11) . . . . ?
C16 C21 C20 C19 0.4(9) . . . . ?
C9 N6 N5 Cu1 -175.3(3) . . . . ?
C9 N6 N5 C7 -0.5(5) . . . . ?
C9 C40 C41 C42 -179.2(6) . . . . ?
C9 C40 C45 C44 177.1(6) . . . . ?
C39 C34 C35 C36 0.9(8) . . . . ?
C5 C4 C22A C27A -137.9(7) . . . . ?
C5 C4 C22A C23A 41.2(10) . . . . ?
C5 C4 C22B C27B -103.8(12) . . . . ?
C5 C4 C22B C23B 77.3(12) . . . . ?
C5 C6 C28A C33A 127.1(9) . . . . ?
C5 C6 C28A C29A -49.7(11) . . . . ?
C5 C6 C28B C33B 163.4(10) . . . . ?
C5 C6 C28B C29B -16.4(17) . . . . ?
C4 C5 C6 N4 1.1(6) . . . . ?
C4 C5 C6 C28A -170.6(6) . . . . ?
C4 C5 C6 C28B 165.6(10) . . . . ?
C4 C22A C27A C26A -179.8(6) . . . . ?
C4 C22A C23A C24A -179.9(7) . . . . ?
C4 C22B C27B C26B -178.8(15) . . . . ?
C4 C22B C23B C24B 179.0(12) . . . . ?
C13 C14 C15 C10 1.6(10) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
C6 N4 N3 Cu1 165.6(3) . . . . ?
C6 N4 N3 C4 0.8(6) . . . . ?
C6 C5 C4 N3 -0.6(7) . . . . ?
C6 C5 C4 C22A -171.2(6) . . . . ?
C6 C5 C4 C22B 150.6(9) . . . . ?
C6 C28A C33A C32A -176.9(9) . . . . ?
C6 C28A C29A C30A 179.3(9) . . . . ?
C6 C28B C33B C32B -179.8(18) . . . . ?
C6 C28B C29B C30B 180(2) . . . . ?
C40 C41 C42 C43 1.1(11) . . . . ?
C43 C44 C45 C40 3.2(11) . . . . ?
C22A C27A C26A C25A 0.3(13) . . . . ?
C22A C23A C24A C25A -0.9(15) . . . . ?
C36 C37 C38 C39 0.0(11) . . . . ?
C15 C10 C11 C12 2.6(9) . . . . ?
C15 C14 C13 C12 0.7(11) . . . . ?
C38 C37 C36 C35 0.6(10) . . . . ?
C44 C43 C42 C41 1.1(12) . . . . ?
C27A C22A C23A C24A -0.8(12) . . . . ?
C27A C26A C25A C24A -1.9(15) . . . . ?
C26A C25A C24A C23A 2.1(16) . . . . ?
C41 C40 C45 C44 -1.1(9) . . . . ?
C23A C22A C27A C26A 1.0(11) . . . . ?
C42 C43 C44 C45 -3.2(12) . . . . ?
C45 C40 C41 C42 -1.1(9) . . . . ?
O3A Cu3 O3A Cu3 -8.7(4) 2_656 . . 2_656 ?
C28A C33A C32A C31A -1.8(18) . . . . ?
C28A C29A C30A C31A -2.6(18) . . . . ?
C33A C28A C29A C30A 2.4(14) . . . . ?
C33A C32A C31A C30A 2(2) . . . . ?
C29A C28A C33A C32A -0.2(14) . . . . ?
C29A C30A C31A C32A 1(2) . . . . ?
C28B C33B C32B C31B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C33B C32B C31B C30B 0.0 . . . . ?
C32B C31B C30B C29B 0.0 . . . . ?
C31B C30B C29B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C22B C27B C26B C25B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C27B C26B C25B C24B 0.0 . . . . ?
C26B C25B C24B C23B 0.0 . . . . ?
C25B C24B C23B C22B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
Cl2B C5 C4 N3 -163.5(5) . . . . ?
Cl2B C5 C4 C22B -12.2(12) . . . . ?
Cl2B C5 C6 N4 156.5(7) . . . . ?
Cl2B C5 C6 C28B -39.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_CuI3CuII2(OMe)2pz5
_database_code_depnum_ccdc_archive 'CCDC 1821677'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H56 Cl5 Cu5 N10 O2'
_chemical_formula_sum            'C77 H56 Cl5 Cu5 N10 O2'
_chemical_formula_weight         1648.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Cu'
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'

_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                   16.2557(11)
_cell_length_b                   17.0114(12)
_cell_length_c                   17.9429(11)
_cell_angle_alpha                72.065(6)
_cell_angle_beta                 68.528(6)
_cell_angle_gamma                86.629(6)
_cell_volume                     4384.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.0310
_cell_measurement_theta_min      3.4550
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32709
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  43.00   1.00   40.00    --   18.55   0.00-180.00   97
  2  ω    -11.00  89.00   1.00   40.00    --   18.55  77.00 -60.00  100
  3  ω      6.00  60.00   1.00   40.00    --   18.55 -99.00  60.00   54
  4  ω     -8.00  20.00   1.00   40.00    --   18.55  19.00  30.00   28
  5  ω     36.00  89.00   1.00   40.00    --   18.55  19.00  30.00   53
  6  ω    -41.00   8.00   1.00   40.00    --  -19.56  57.00-120.00   49
  7  ω    -71.00  10.00   1.00   40.00    --  -19.56 -77.00 120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086514000
_diffrn_orient_matrix_UB_12      -0.0294698000
_diffrn_orient_matrix_UB_13      -0.0172761000
_diffrn_orient_matrix_UB_21      -0.0458165000
_diffrn_orient_matrix_UB_22      0.0067951000
_diffrn_orient_matrix_UB_23      0.0152629000
_diffrn_orient_matrix_UB_31      0.0057168000
_diffrn_orient_matrix_UB_32      0.0318302000
_diffrn_orient_matrix_UB_33      -0.0382438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9246
_reflns_number_total             15431
_reflns_odcompleteness_completeness 99.79
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         15431
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.021
_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)+(0.0977P)²+15.6558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C54, C53
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.05
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(N10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C24(H24), C47(H47), C53(H53), C57(H57), C65(H65), C35(H35),
 C51(H51), C25(H25), C21(H21), C17(H17), C39(H39), C62(H62), C48(H48), C56(H56),
  C75(H75), C68(H68), C59(H59), C55(H55), C41(H41), C23(H23), C44(H44),
 C49(H49), C18(H18), C27(H27), C74(H74), C71(H71), C50(H50), C61(H61), C67(H67),
  C26(H26), C73(H73), C42(H42), C60(H60), C20(H20), C66(H66), C37(H37),
 C33(H33), C54(H54), C19(H19), C36(H36), C31(H31), C38(H38), C29(H29), C69(H69),
  C63(H63), C72(H72), C32(H32), C30(H30), C43(H43)
4.b Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C76(H76A,H76B,H76C)
;
_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
Cu3 Cu 0.33676(5) 0.69396(4) 0.26341(4) 0.01978(18) Uani 1 1 d . . . . .
Cu4 Cu 0.51625(5) 0.64688(4) 0.26110(4) 0.02050(19) Uani 1 1 d . . . . .
Cu2 Cu 0.35975(5) 0.86156(5) 0.28724(4) 0.0233(2) Uani 1 1 d . . . . .
Cu5 Cu 0.42190(5) 0.54788(5) 0.18781(4) 0.0233(2) Uani 1 1 d . . . . .
Cu1 Cu 0.57369(5) 0.80374(5) 0.28190(4) 0.0241(2) Uani 1 1 d . . . . .
Cl1 Cl 0.60666(10) 1.10423(10) 0.02388(9) 0.0315(4) Uani 1 1 d . . . . .
Cl5 Cl 0.76787(11) 0.42796(11) 0.12977(10) 0.0369(5) Uani 1 1 d . . . . .
Cl2 Cl -0.00377(11) 0.76313(11) 0.47816(10) 0.0370(5) Uani 1 1 d . . . . .
Cl3 Cl 0.74054(11) 0.54801(12) 0.45314(10) 0.0442(5) Uani 1 1 d . . . . .
Cl4 Cl 0.13442(11) 0.63975(11) 0.07467(10) 0.0417(5) Uani 1 1 d . . . . .
N8 N 0.3148(3) 0.5874(3) 0.1760(3) 0.0183(12) Uani 1 1 d . . . . .
O1 O 0.4117(2) 0.6882(3) 0.3286(2) 0.0235(11) Uani 1 1 d . . . . .
O2 O 0.4524(2) 0.6865(2) 0.1864(2) 0.0233(11) Uani 1 1 d . . . . .
N6 N 0.5786(3) 0.6319(3) 0.3376(3) 0.0253(13) Uani 1 1 d . . . . .
N5 N 0.6052(3) 0.7032(3) 0.3422(3) 0.0237(13) Uani 1 1 d . . . . .
N9 N 0.5354(3) 0.5208(3) 0.1897(3) 0.0230(13) Uani 1 1 d . . . . .
N1 N 0.5492(3) 0.9031(3) 0.2136(3) 0.0225(13) Uani 1 1 d . . . . .
N4 N 0.2340(3) 0.7290(3) 0.3414(3) 0.0224(13) Uani 1 1 d . . . . .
N3 N 0.2485(3) 0.8039(3) 0.3476(3) 0.0208(13) Uani 1 1 d . . . . .
N7 N 0.2859(3) 0.6573(3) 0.1951(3) 0.0211(13) Uani 1 1 d . . . . .
C70 C 0.7413(4) 0.6146(4) 0.1666(4) 0.0303(18) Uani 1 1 d . . . . .
N2 N 0.4668(3) 0.9248(3) 0.2160(3) 0.0193(13) Uani 1 1 d . . . . .
N10 N 0.5842(3) 0.5801(3) 0.1922(3) 0.0175(11) Uani 1 1 d . U . . .
C13 C 0.5897(4) 0.4603(4) 0.1667(3) 0.0208(16) Uani 1 1 d . . . . .
C11 C 0.2035(4) 0.6285(4) 0.1301(4) 0.0291(18) Uani 1 1 d . . . . .
C45 C 0.8040(4) 0.7537(4) 0.3695(3) 0.0310(17) Uani 1 1 d . . . . .
H45 H 0.8391 0.7150 0.3476 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1051(4) 0.7674(4) 0.4123(4) 0.0282(17) Uani 1 1 d . . . . .
C52 C 0.1753(4) 0.7618(4) 0.1750(3) 0.0227(16) Uani 1 1 d . . . . .
C22 C 0.3968(4) 1.0403(4) 0.1420(4) 0.0246(15) Uani 1 1 d . . . . .
C12 C 0.2657(4) 0.5688(4) 0.1356(4) 0.0270(17) Uani 1 1 d . . . . .
C34 C 0.1135(4) 0.6243(4) 0.3869(3) 0.0229(16) Uani 1 1 d . . . . .
C1 C 0.6097(4) 0.9610(4) 0.1485(3) 0.0209(15) Uani 1 1 d . . . . .
C24 C 0.3199(4) 1.1148(4) 0.0526(4) 0.0383(19) Uani 1 1 d . . . . .
H24 H 0.3159 1.1328 -0.0003 0.046 Uiso 1 1 calc R . . . .
C47 C 0.5089(4) 0.4556(4) 0.4039(4) 0.0286(17) Uani 1 1 d . . . . .
H47 H 0.4648 0.4924 0.4150 0.034 Uiso 1 1 calc R . . . .
C53 C 0.0849(4) 0.7654(4) 0.1909(3) 0.0212(13) Uani 1 1 d . U . . .
H53 H 0.0515 0.7201 0.1962 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2177(4) 0.6847(4) 0.1666(3) 0.0234(16) Uani 1 1 d . . . . .
C7 C 0.6659(4) 0.6845(4) 0.3792(4) 0.0310(18) Uani 1 1 d . . . . .
C58 C 0.2828(4) 0.4962(4) 0.1035(3) 0.0241(16) Uani 1 1 d . . . . .
C14 C 0.6729(4) 0.4842(3) 0.1571(3) 0.0196(15) Uani 1 1 d . . . . .
C3 C 0.4739(4) 0.9957(4) 0.1525(4) 0.0264(17) Uani 1 1 d . . . . .
C57 C 0.2243(4) 0.8306(4) 0.1668(3) 0.0254(17) Uani 1 1 d . . . . .
H57 H 0.2853 0.8284 0.1523 0.031 Uiso 1 1 calc R . . . .
C65 C 0.4763(4) 0.3429(4) 0.2150(4) 0.0291(18) Uani 1 1 d . . . . .
H65 H 0.4419 0.3618 0.2595 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1478(4) 0.7039(4) 0.3816(3) 0.0218(16) Uani 1 1 d . . . . .
C35 C 0.0343(4) 0.6140(4) 0.3802(4) 0.0355(19) Uani 1 1 d . . . . .
H35 H -0.0012 0.6585 0.3732 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6765(4) 0.6017(4) 0.3990(4) 0.0296(17) Uani 1 1 d . . . . .
C64 C 0.5568(4) 0.3859(4) 0.1587(3) 0.0238(16) Uani 1 1 d . . . . .
C4 C 0.1689(4) 0.8287(4) 0.3911(4) 0.0305(18) Uani 1 1 d . . . . .
C77 C 0.4891(4) 0.7364(4) 0.1010(3) 0.0292(18) Uani 1 1 d . . . . .
H77A H 0.4521 0.7299 0.0719 0.044 Uiso 1 1 calc GR . . . .
H77B H 0.5473 0.7196 0.0751 0.044 Uiso 1 1 calc GR . . . .
H77C H 0.4928 0.7934 0.0984 0.044 Uiso 1 1 calc GR . . . .
C46 C 0.5948(4) 0.4805(4) 0.3827(3) 0.0303(18) Uani 1 1 d . . . . .
C51 C 0.6625(4) 0.4252(4) 0.3705(4) 0.0322(19) Uani 1 1 d . . . . .
H51 H 0.7204 0.4421 0.3592 0.039 Uiso 1 1 calc R . . . .
C40 C 0.7090(4) 0.7504(4) 0.3927(3) 0.0290(17) Uani 1 1 d . . . . .
C25 C 0.2551(5) 1.1344(4) 0.1187(5) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.2092 1.1667 0.1106 0.056 Uiso 1 1 calc R . . . .
C21 C 0.7352(4) 0.9435(4) 0.1986(4) 0.0373(19) Uani 1 1 d . . . . .
H21 H 0.6941 0.9285 0.2535 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5620(4) 1.0184(4) 0.1097(4) 0.0288(18) Uani 1 1 d . . . . .
C17 C 0.7668(4) 0.9865(4) 0.0511(4) 0.0342(19) Uani 1 1 d . . . . .
H17 H 0.7471 0.9998 0.0064 0.041 Uiso 1 1 calc R . . . .
C39 C 0.1667(4) 0.5550(4) 0.3976(4) 0.0331(18) Uani 1 1 d . . . . .
H39 H 0.2207 0.5612 0.4025 0.040 Uiso 1 1 calc R . . . .
C62 C 0.3818(5) 0.4023(4) 0.0419(4) 0.038(2) Uani 1 1 d . . . . .
H62 H 0.4382 0.3834 0.0228 0.045 Uiso 1 1 calc R . . . .
C48 C 0.4861(5) 0.3769(4) 0.4092(4) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.4277 0.3612 0.4211 0.047 Uiso 1 1 calc R . . . .
C56 C 0.1847(4) 0.9027(4) 0.1797(4) 0.0340(18) Uani 1 1 d . . . . .
H56 H 0.2174 0.9468 0.1778 0.041 Uiso 1 1 calc R . . . .
C75 C 0.7368(4) 0.7001(4) 0.1363(4) 0.0288(18) Uani 1 1 d . . . . .
H75 H 0.6897 0.7211 0.1200 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6187(4) 0.5664(4) 0.3728(4) 0.0310(18) Uani 1 1 d . . . . .
C68 C 0.5783(5) 0.2859(5) 0.0837(4) 0.048(2) Uani 1 1 d . . . . .
H68 H 0.6142 0.2664 0.0401 0.058 Uiso 1 1 calc R . . . .
C59 C 0.2104(5) 0.4529(4) 0.1049(4) 0.042(2) Uani 1 1 d . . . . .
H59 H 0.1534 0.4699 0.1259 0.050 Uiso 1 1 calc R . . . .
C55 C 0.0927(5) 0.9061(4) 0.1958(4) 0.0359(19) Uani 1 1 d . . . . .
H55 H 0.0639 0.9532 0.2044 0.043 Uiso 1 1 calc R . . . .
C28 C 0.1601(4) 0.9086(4) 0.4079(4) 0.0339(19) Uani 1 1 d . . . . .
C15 C 0.6716(4) 0.5583(4) 0.1720(3) 0.0259(16) Uani 1 1 d . . . . .
C41 C 0.6594(5) 0.8099(4) 0.4236(4) 0.0355(19) Uani 1 1 d . . . . .
H41 H 0.5982 0.8065 0.4390 0.043 Uiso 1 1 calc R . . . .
C23 C 0.3907(4) 1.0690(4) 0.0629(4) 0.0304(18) Uani 1 1 d . . . . .
H23 H 0.4338 1.0576 0.0171 0.036 Uiso 1 1 calc R . . . .
C44 C 0.8397(5) 0.8194(5) 0.3824(4) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.9002 0.8210 0.3716 0.050 Uiso 1 1 calc R . . . .
C49 C 0.5521(5) 0.3213(5) 0.3965(4) 0.042(2) Uani 1 1 d . . . . .
H49 H 0.5370 0.2674 0.4018 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8561(5) 0.9922(5) 0.0349(4) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.8964 1.0102 -0.0202 0.066 Uiso 1 1 calc R . . . .
C27 C 0.3295(4) 1.0564(4) 0.2100(4) 0.0317(19) Uani 1 1 d . . . . .
H27 H 0.3306 1.0350 0.2639 0.038 Uiso 1 1 calc R . . . .
C74 C 0.8001(5) 0.7535(5) 0.1301(4) 0.042(2) Uani 1 1 d . . . . .
H74 H 0.7958 0.8105 0.1118 0.051 Uiso 1 1 calc R . . . .
C71 C 0.8138(4) 0.5840(4) 0.1872(4) 0.0365(19) Uani 1 1 d . . . . .
H71 H 0.8183 0.5274 0.2085 0.044 Uiso 1 1 calc R . . . .
C50 C 0.6423(5) 0.3449(5) 0.3754(4) 0.050(2) Uani 1 1 d . . . . .
H50 H 0.6863 0.3079 0.3653 0.060 Uiso 1 1 calc R . . . .
C61 C 0.3089(4) 0.3634(4) 0.0416(4) 0.0325(18) Uani 1 1 d . . . . .
H61 H 0.3181 0.3208 0.0176 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7060(4) 0.9612(4) 0.1329(3) 0.0239(16) Uani 1 1 d . . . . .
C67 C 0.4975(5) 0.2432(4) 0.1389(4) 0.044(2) Uani 1 1 d . . . . .
H67 H 0.4782 0.1968 0.1313 0.052 Uiso 1 1 calc R . . . .
C26 C 0.2612(5) 1.1043(4) 0.1970(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.2182 1.1165 0.2425 0.054 Uiso 1 1 calc R . . . .
C73 C 0.8712(5) 0.7202(5) 0.1520(4) 0.048(2) Uani 1 1 d . . . . .
H73 H 0.9145 0.7549 0.1502 0.057 Uiso 1 1 calc R . . . .
C42 C 0.7004(5) 0.8758(5) 0.4320(4) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.6664 0.9160 0.4524 0.056 Uiso 1 1 calc R . . . .
C60 C 0.2238(5) 0.3859(4) 0.0756(4) 0.036(2) Uani 1 1 d . . . . .
H60 H 0.1760 0.3560 0.0786 0.043 Uiso 1 1 calc R . . . .
C20 C 0.8257(5) 0.9476(5) 0.1846(5) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.8452 0.9351 0.2294 0.065 Uiso 1 1 calc R . . . .
C66 C 0.4463(5) 0.2722(4) 0.2060(5) 0.049(2) Uani 1 1 d . . . . .
H66 H 0.3926 0.2446 0.2444 0.059 Uiso 1 1 calc R . . . .
C37 C 0.0572(5) 0.4682(5) 0.3925(4) 0.049(2) Uani 1 1 d . . . . .
H37 H 0.0383 0.4175 0.3928 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2252(5) 0.9375(4) 0.4316(4) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.2705 0.9039 0.4394 0.046 Uiso 1 1 calc R . . . .
C54 C 0.0460(4) 0.8392(4) 0.1986(4) 0.0335(15) Uani 1 1 d . U . . .
H54 H -0.0136 0.8436 0.2060 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8856(5) 0.9710(6) 0.1018(5) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.9461 0.9724 0.0910 0.080 Uiso 1 1 calc R . . . .
C36 C 0.0066(5) 0.5352(4) 0.3840(4) 0.040(2) Uani 1 1 d . . . . .
H36 H -0.0481 0.5286 0.3805 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1486(6) 1.0643(5) 0.4349(5) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.1436 1.1154 0.4444 0.063 Uiso 1 1 calc R . . . .
C38 C 0.1381(5) 0.4780(4) 0.4006(4) 0.041(2) Uani 1 1 d . . . . .
H38 H 0.1729 0.4330 0.4081 0.049 Uiso 1 1 calc R . . . .
C29 C 0.0927(5) 0.9582(4) 0.3982(4) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.0508 0.9407 0.3818 0.047 Uiso 1 1 calc R . . . .
C69 C 0.6055(5) 0.3558(4) 0.0927(4) 0.0358(19) Uani 1 1 d . . . . .
H69 H 0.6584 0.3842 0.0533 0.043 Uiso 1 1 calc R . . . .
C63 C 0.3674(4) 0.4706(4) 0.0718(4) 0.0334(18) Uani 1 1 d . . . . .
H63 H 0.4152 0.4992 0.0704 0.040 Uiso 1 1 calc R . . . .
C72 C 0.8773(5) 0.6387(4) 0.1755(4) 0.041(2) Uani 1 1 d . . . . .
H72 H 0.9283 0.6183 0.1844 0.049 Uiso 1 1 calc R . . . .
C32 C 0.2215(6) 1.0147(5) 0.4432(5) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.2654 1.0341 0.4561 0.074 Uiso 1 1 calc R . . . .
C30 C 0.0865(6) 1.0355(5) 0.4129(5) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.0394 1.0676 0.4075 0.068 Uiso 1 1 calc R . . . .
C43 C 0.7935(5) 0.8806(5) 0.4093(4) 0.054(2) Uani 1 1 d . . . . .
H43 H 0.8221 0.9244 0.4128 0.064 Uiso 1 1 calc R . . . .
C76 C 0.3821(4) 0.6739(4) 0.4181(4) 0.035(2) Uani 1 1 d . . . . .
H76A H 0.3475 0.7186 0.4323 0.053 Uiso 1 1 calc GR . . . .
H76B H 0.4325 0.6708 0.4345 0.053 Uiso 1 1 calc GR . . . .
H76C H 0.3465 0.6228 0.4472 0.053 Uiso 1 1 calc GR . . . .


_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
Cu3 Cu4 2.9687(10) . ?
Cu3 O1 1.954(4) . ?
Cu3 O2 1.907(4) . ?
Cu3 N4 1.947(5) . ?
Cu3 N7 1.962(5) . ?
Cu4 Cu1 3.0485(12) . ?
Cu4 O1 1.930(4) . ?
Cu4 O2 1.925(4) . ?
Cu4 N6 1.937(5) . ?
Cu4 N10 1.938(5) . ?
Cu2 N3 1.878(5) . ?
Cu2 N2 1.888(4) . ?
Cu5 N8 1.890(5) . ?
Cu5 O2 2.430(4) . ?
Cu5 N9 1.885(5) . ?
Cu1 N5 1.877(5) . ?
Cu1 N1 1.876(5) . ?
Cl1 C2 1.718(6) . ?
Cl5 C14 1.760(6) . ?
Cl2 C5 1.722(6) . ?
Cl3 C8 1.716(6) . ?
Cl4 C11 1.721(7) . ?
N8 N7 1.349(7) . ?
N8 C12 1.364(9) . ?
O1 C76 1.442(7) . ?
O2 C77 1.419(6) . ?
N6 N5 1.346(7) . ?
N6 C9 1.358(8) . ?
N5 C7 1.351(8) . ?
N9 N10 1.342(7) . ?
N9 C13 1.377(8) . ?
N1 N2 1.357(7) . ?
N1 C1 1.367(7) . ?
N4 N3 1.354(7) . ?
N4 C6 1.344(7) . ?
N3 C4 1.364(7) . ?
N7 C10 1.384(8) . ?
C70 C75 1.395(9) . ?
C70 C15 1.483(9) . ?
C70 C71 1.387(9) . ?
N2 C3 1.357(7) . ?
N10 C15 1.390(7) . ?
C13 C14 1.370(8) . ?
C13 C64 1.467(9) . ?
C11 C12 1.398(9) . ?
C11 C10 1.386(10) . ?
C45 C40 1.444(9) . ?
C45 C44 1.405(10) . ?
C5 C6 1.397(9) . ?
C5 C4 1.379(9) . ?
C52 C53 1.392(8) . ?
C52 C10 1.468(9) . ?
C52 C57 1.394(9) . ?
C22 C3 1.467(9) . ?
C22 C23 1.390(9) . ?
C22 C27 1.398(8) . ?
C12 C58 1.488(9) . ?
C34 C6 1.457(9) . ?
C34 C35 1.363(9) . ?
C34 C39 1.426(9) . ?
C1 C2 1.387(9) . ?
C1 C16 1.486(8) . ?
C24 C25 1.384(10) . ?
C24 C23 1.387(9) . ?
C47 C46 1.363(9) . ?
C47 C48 1.374(10) . ?
C53 C54 1.395(9) . ?
C7 C8 1.359(9) . ?
C7 C40 1.481(10) . ?
C58 C59 1.413(10) . ?
C58 C63 1.383(9) . ?
C14 C15 1.364(9) . ?
C3 C2 1.367(9) . ?
C57 C56 1.394(9) . ?
C65 C64 1.400(8) . ?
C65 C66 1.399(11) . ?
C35 C36 1.413(10) . ?
C8 C9 1.425(10) . ?
C64 C69 1.391(9) . ?
C4 C28 1.468(10) . ?
C46 C51 1.405(9) . ?
C46 C9 1.474(10) . ?
C51 C50 1.393(11) . ?
C40 C41 1.381(9) . ?
C25 C26 1.378(11) . ?
C21 C16 1.371(9) . ?
C21 C20 1.402(10) . ?
C17 C18 1.375(10) . ?
C17 C16 1.384(8) . ?
C39 C38 1.393(10) . ?
C62 C61 1.393(10) . ?
C62 C63 1.397(10) . ?
C48 C49 1.391(10) . ?
C56 C55 1.416(10) . ?
C75 C74 1.365(10) . ?
C68 C67 1.396(10) . ?
C68 C69 1.367(11) . ?
C59 C60 1.372(11) . ?
C55 C54 1.383(10) . ?
C28 C33 1.437(11) . ?
C28 C29 1.372(10) . ?
C41 C42 1.411(11) . ?
C44 C43 1.354(11) . ?
C49 C50 1.422(11) . ?
C18 C19 1.391(11) . ?
C27 C26 1.383(10) . ?
C74 C73 1.390(11) . ?
C71 C72 1.345(10) . ?
C61 C60 1.377(9) . ?
C67 C66 1.405(10) . ?
C73 C72 1.328(10) . ?
C42 C43 1.417(11) . ?
C20 C19 1.392(10) . ?
C37 C36 1.368(10) . ?
C37 C38 1.402(11) . ?
C33 C32 1.386(11) . ?
C31 C32 1.440(12) . ?
C31 C30 1.374(13) . ?
C29 C30 1.410(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu3 Cu4 39.86(11) . . ?
O1 Cu3 N7 156.21(19) . . ?
O2 Cu3 Cu4 39.43(12) . . ?
O2 Cu3 O1 76.76(17) . . ?
O2 Cu3 N4 164.1(2) . . ?
O2 Cu3 N7 89.36(19) . . ?
N4 Cu3 Cu4 134.63(16) . . ?
N4 Cu3 O1 94.86(19) . . ?
N4 Cu3 N7 102.7(2) . . ?
N7 Cu3 Cu4 120.06(14) . . ?
Cu3 Cu4 Cu1 97.90(3) . . ?
O1 Cu4 Cu3 40.47(13) . . ?
O1 Cu4 Cu1 72.47(13) . . ?
O1 Cu4 N6 95.74(19) . . ?
O1 Cu4 N10 157.1(2) . . ?
O2 Cu4 Cu3 39.01(11) . . ?
O2 Cu4 Cu1 103.98(13) . . ?
O2 Cu4 O1 76.93(17) . . ?
O2 Cu4 N6 167.2(2) . . ?
O2 Cu4 N10 90.06(18) . . ?
N6 Cu4 Cu3 135.89(14) . . ?
N6 Cu4 Cu1 63.54(15) . . ?
N6 Cu4 N10 100.1(2) . . ?
N10 Cu4 Cu3 120.51(15) . . ?
N10 Cu4 Cu1 129.60(14) . . ?
N3 Cu2 N2 173.3(2) . . ?
N8 Cu5 O2 85.95(18) . . ?
N9 Cu5 N8 173.00(19) . . ?
N9 Cu5 O2 88.91(19) . . ?
N5 Cu1 Cu4 63.38(17) . . ?
N1 Cu1 Cu4 115.08(17) . . ?
N1 Cu1 N5 175.3(2) . . ?
N7 N8 Cu5 118.5(4) . . ?
N7 N8 C12 108.1(5) . . ?
C12 N8 Cu5 132.0(4) . . ?
Cu4 O1 Cu3 99.67(19) . . ?
C76 O1 Cu3 126.4(4) . . ?
C76 O1 Cu4 126.1(4) . . ?
Cu3 O2 Cu4 101.56(17) . . ?
Cu3 O2 Cu5 94.26(16) . . ?
Cu4 O2 Cu5 92.79(15) . . ?
C77 O2 Cu3 125.3(4) . . ?
C77 O2 Cu4 125.9(4) . . ?
C77 O2 Cu5 107.5(4) . . ?
N5 N6 Cu4 114.0(4) . . ?
N5 N6 C9 111.6(5) . . ?
C9 N6 Cu4 132.4(5) . . ?
N6 N5 Cu1 118.9(4) . . ?
N6 N5 C7 107.0(5) . . ?
C7 N5 Cu1 132.6(5) . . ?
N10 N9 Cu5 116.6(4) . . ?
N10 N9 C13 108.9(5) . . ?
C13 N9 Cu5 131.9(5) . . ?
N2 N1 Cu1 124.5(3) . . ?
N2 N1 C1 108.6(4) . . ?
C1 N1 Cu1 126.6(4) . . ?
N3 N4 Cu3 112.9(3) . . ?
C6 N4 Cu3 135.8(5) . . ?
C6 N4 N3 110.4(5) . . ?
N4 N3 Cu2 120.6(3) . . ?
N4 N3 C4 107.7(5) . . ?
C4 N3 Cu2 130.9(5) . . ?
N8 N7 Cu3 117.4(4) . . ?
N8 N7 C10 109.5(5) . . ?
C10 N7 Cu3 132.8(4) . . ?
C75 C70 C15 119.8(6) . . ?
C71 C70 C75 118.8(6) . . ?
C71 C70 C15 121.3(6) . . ?
N1 N2 Cu2 126.2(3) . . ?
N1 N2 C3 108.9(4) . . ?
C3 N2 Cu2 124.5(4) . . ?
N9 N10 Cu4 113.9(3) . . ?
N9 N10 C15 108.9(5) . . ?
C15 N10 Cu4 131.9(4) . . ?
N9 C13 C64 122.9(5) . . ?
C14 C13 N9 106.3(5) . . ?
C14 C13 C64 130.8(6) . . ?
C12 C11 Cl4 126.9(6) . . ?
C10 C11 Cl4 125.8(5) . . ?
C10 C11 C12 106.7(6) . . ?
C44 C45 C40 115.4(6) . . ?
C6 C5 Cl2 126.0(5) . . ?
C4 C5 Cl2 125.9(5) . . ?
C4 C5 C6 107.5(5) . . ?
C53 C52 C10 118.8(6) . . ?
C53 C52 C57 120.2(6) . . ?
C57 C52 C10 121.0(5) . . ?
C23 C22 C3 120.0(5) . . ?
C23 C22 C27 118.7(6) . . ?
C27 C22 C3 121.3(6) . . ?
N8 C12 C11 108.6(6) . . ?
N8 C12 C58 121.7(6) . . ?
C11 C12 C58 129.6(6) . . ?
C35 C34 C6 122.8(6) . . ?
C35 C34 C39 119.1(6) . . ?
C39 C34 C6 118.2(6) . . ?
N1 C1 C2 106.6(5) . . ?
N1 C1 C16 123.0(5) . . ?
C2 C1 C16 130.2(5) . . ?
C25 C24 C23 122.0(7) . . ?
C46 C47 C48 121.2(7) . . ?
C52 C53 C54 117.9(6) . . ?
N7 C10 C11 107.2(5) . . ?
N7 C10 C52 122.0(6) . . ?
C11 C10 C52 130.8(6) . . ?
N5 C7 C8 109.6(6) . . ?
N5 C7 C40 120.4(6) . . ?
C8 C7 C40 130.0(6) . . ?
C59 C58 C12 118.8(6) . . ?
C63 C58 C12 121.9(6) . . ?
C63 C58 C59 119.3(6) . . ?
C13 C14 Cl5 125.3(5) . . ?
C15 C14 Cl5 124.7(5) . . ?
C15 C14 C13 110.0(5) . . ?
N2 C3 C22 122.9(5) . . ?
N2 C3 C2 107.5(5) . . ?
C2 C3 C22 129.3(5) . . ?
C56 C57 C52 122.0(6) . . ?
C66 C65 C64 121.7(6) . . ?
N4 C6 C5 106.6(5) . . ?
N4 C6 C34 122.2(5) . . ?
C5 C6 C34 131.2(5) . . ?
C34 C35 C36 119.4(7) . . ?
C7 C8 Cl3 126.6(6) . . ?
C7 C8 C9 107.2(6) . . ?
C9 C8 Cl3 125.9(5) . . ?
C65 C64 C13 122.7(6) . . ?
C69 C64 C13 120.2(5) . . ?
C69 C64 C65 117.0(6) . . ?
N3 C4 C5 107.8(6) . . ?
N3 C4 C28 122.3(6) . . ?
C5 C4 C28 129.9(6) . . ?
C47 C46 C51 121.1(6) . . ?
C47 C46 C9 120.6(6) . . ?
C51 C46 C9 118.4(6) . . ?
C50 C51 C46 119.5(7) . . ?
C45 C40 C7 119.1(6) . . ?
C41 C40 C45 120.6(7) . . ?
C41 C40 C7 120.2(6) . . ?
C26 C25 C24 117.6(7) . . ?
C16 C21 C20 121.3(6) . . ?
C1 C2 Cl1 125.5(5) . . ?
C3 C2 Cl1 126.1(5) . . ?
C3 C2 C1 108.3(5) . . ?
C18 C17 C16 120.9(6) . . ?
C38 C39 C34 120.4(7) . . ?
C61 C62 C63 117.9(6) . . ?
C47 C48 C49 118.7(7) . . ?
C57 C56 C55 117.4(6) . . ?
C74 C75 C70 121.2(6) . . ?
N6 C9 C8 104.5(6) . . ?
N6 C9 C46 122.1(6) . . ?
C8 C9 C46 133.2(6) . . ?
C69 C68 C67 121.2(7) . . ?
C60 C59 C58 120.3(6) . . ?
C54 C55 C56 119.9(7) . . ?
C33 C28 C4 119.6(6) . . ?
C29 C28 C4 121.5(7) . . ?
C29 C28 C33 118.8(7) . . ?
N10 C15 C70 120.5(6) . . ?
C14 C15 C70 133.6(6) . . ?
C14 C15 N10 105.9(5) . . ?
C40 C41 C42 120.8(7) . . ?
C24 C23 C22 119.7(6) . . ?
C43 C44 C45 125.5(7) . . ?
C48 C49 C50 121.5(7) . . ?
C17 C18 C19 119.4(6) . . ?
C26 C27 C22 120.1(6) . . ?
C75 C74 C73 118.0(7) . . ?
C72 C71 C70 118.0(7) . . ?
C51 C50 C49 117.9(7) . . ?
C60 C61 C62 122.2(7) . . ?
C21 C16 C1 120.6(5) . . ?
C21 C16 C17 119.4(6) . . ?
C17 C16 C1 119.7(6) . . ?
C68 C67 C66 118.1(7) . . ?
C25 C26 C27 121.8(7) . . ?
C72 C73 C74 119.8(8) . . ?
C41 C42 C43 119.6(8) . . ?
C59 C60 C61 119.2(7) . . ?
C19 C20 C21 118.1(7) . . ?
C65 C66 C67 119.7(6) . . ?
C36 C37 C38 118.2(7) . . ?
C32 C33 C28 121.0(7) . . ?
C55 C54 C53 122.4(6) . . ?
C18 C19 C20 120.8(7) . . ?
C37 C36 C35 122.6(7) . . ?
C30 C31 C32 119.5(8) . . ?
C39 C38 C37 120.2(7) . . ?
C28 C29 C30 120.7(8) . . ?
C68 C69 C64 122.2(6) . . ?
C58 C63 C62 120.8(7) . . ?
C73 C72 C71 123.8(8) . . ?
C33 C32 C31 118.8(9) . . ?
C31 C30 C29 121.2(8) . . ?
C44 C43 C42 117.9(8) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.349
2 0 0 2.698
-1 1 0 1.789
0 1 0 1.260
1 1 0 1.901
-1 2 0 2.787
0 2 0 2.522
1 2 0 2.932
-1 -1 1 2.743
0 -1 1 2.057
1 -1 1 2.139
2 -1 1 2.926
-1 0 1 2.175
0 0 1 1.282
1 0 1 1.482
2 0 1 2.527
-1 1 1 2.262
0 1 1 1.495
1 1 1 1.731
2 1 1 2.719
-1 2 1 2.947
0 2 1 2.451
1 2 1 2.641
0 0 2 2.565
1 0 2 2.421
0 1 2 2.484
1 1 2 2.380
2 1 2 2.966
1 2 2 2.941
5 6 3 9.354

_platon_squeeze_details          
;
TITL P180605A1 in P-1 #2
CELL   16.2557   17.0114   17.9430     72.07     68.53     86.63
SPGR P-1
# Solvent Accessible Volume =    1422.8
# Electrons Found in S.A.V. =     640.2
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.246 0.283 0.376 !      24.01 eA-3
C102 0.121 0.263 0.300 !      22.50 eA-3
C103 0.441 0.921 0.471 !      19.01 eA-3
C104 0.466 0.099 0.341 !      17.81 eA-3
C105 0.707 0.143 0.312 !      15.10 eA-3
C106 0.762 0.185 0.124 !      11.43 eA-3
C107 0.922 0.409 0.278 !      11.29 eA-3
C108 0.855 0.231 0.389 !      10.53 eA-3
C109 0.984 0.109 0.245 !       9.57 eA-3
C110 0.732 0.151 0.158 !       8.39 eA-3
C111 0.029 0.188 0.078 !       7.56 eA-3
C112 0.515 0.997 0.373 !       6.27 eA-3
C113 1.003 0.453 0.061 !       6.27 eA-3
C114 0.999 0.400 0.030 !       6.05 eA-3
C115 0.218 0.333 0.278 !       6.04 eA-3
C116 0.873 0.333 0.390 !       5.18 eA-3
C117 0.685 0.206 0.222 !       5.15 eA-3
Q118 0.580 0.775 0.266 !       4.96 eA-3
Q119 0.560 0.823 0.310 !       4.47 eA-3
Q120 0.345 0.878 0.318 !       4.24 eA-3
Q121 0.511 0.673 0.283 !       3.93 eA-3
Q122 0.362 0.838 0.265 !       3.90 eA-3
Q123 0.437 0.535 0.156 !       3.70 eA-3
Q124 0.530 0.624 0.232 !       3.69 eA-3
Q125 0.422 0.584 0.201 !       3.55 eA-3
C126 0.904 0.314 0.265 !       3.53 eA-3
C127 0.950 0.504 0.085 !       3.51 eA-3
C128 0.955 0.184 0.187 !       3.29 eA-3
Q129 0.355 0.672 0.234 !       3.25 eA-3
Q130 0.719 0.565 0.489 !       3.22 eA-3
Q131 0.751 0.527 0.435 !       3.14 eA-3
Q132 0.329 0.727 0.286 !       3.06 eA-3
Q133 0.291 0.370 0.050 !       2.94 eA-3
Q134 0.610 0.129 0.051 !       2.71 eA-3
Q135 0.575 0.283 0.074 !       2.71 eA-3
C136 0.933 0.147 0.182 !       2.70 eA-3
Q137 0.636 0.340 0.393 !       2.65 eA-3
Q138 0.105 0.624 0.109 !       2.60 eA-3
C139 0.996 0.500 0.020 !       2.54 eA-3
C140 0.970 0.270 0.094 !       2.53 eA-3
Q141 0.377 0.313 0.360 !       2.39 eA-3
Q142 1.000 0.701 0.363 !       2.36 eA-3
C143 0.967 0.395 0.172 !       2.34 eA-3
C144 0.991 0.221 0.038 !       2.33 eA-3
Q145 0.386 0.680 0.404 !       2.32 eA-3
Q146 0.882 0.981 0.092 !       2.30 eA-3
C147 0.970 0.313 0.076 !       2.27 eA-3
Q148 0.631 0.560 0.379 !       2.26 eA-3
Q149 0.034 0.589 0.177 !       2.25 eA-3
C150 0.860 0.254 0.331 !       2.23 eA-3
Q151 0.034 0.858 0.397 !       2.23 eA-3
C152 0.980 0.243 0.158 !       2.20 eA-3
Q153 0.041 0.612 0.148 !       2.19 eA-3
C154 0.995 0.170 0.136 !       2.18 eA-3
Q155 0.840 0.921 0.377 !       2.18 eA-3
C156 0.468 0.030 0.388 !       2.15 eA-3
Q157 0.622 0.077 0.001 !       2.11 eA-3
C158 0.010 0.138 0.165 !       2.11 eA-3
C159 0.639 0.095 0.500 !       2.05 eA-3
C160 0.043 0.297 0.089 !       2.04 eA-3
Q161 0.987 0.707 0.019 !       2.03 eA-3
Q162 0.158 0.649 0.047 !       2.03 eA-3
C163 0.944 0.086 0.221 !       2.02 eA-3
C164 0.828 0.157 0.266 !       2.02 eA-3
Q165 0.551 0.518 0.169 !       2.02 eA-3
C166 0.796 0.133 0.163 !       2.00 eA-3
Q167 0.784 0.764 0.388 !       1.98 eA-3
Q168 0.674 0.579 0.174 !       1.97 eA-3
C169 0.827 0.193 0.111 !       1.95 eA-3
Q170 0.876 0.625 0.196 !       1.94 eA-3
Q171 0.765 0.888 0.422 !       1.94 eA-3
Q172 0.986 0.752 0.454 !       1.93 eA-3
C173 0.968 0.307 0.143 !       1.92 eA-3
Q174 0.500 0.747 0.110 !       1.90 eA-3
Q175 0.997 0.219 0.499 !       1.90 eA-3
C176 0.964 0.351 0.286 !       1.87 eA-3
Q177 0.109 0.797 0.167 !       1.87 eA-3
C178 0.048 0.186 0.157 !       1.87 eA-3
Q179 0.771 0.402 0.109 !       1.86 eA-3
Q180 0.855 0.360 0.047 !       1.86 eA-3
Q181 0.222 0.651 0.172 !       1.85 eA-3
C182 0.807 0.388 0.419 !       1.85 eA-3
C183 0.091 0.175 0.180 !       1.85 eA-3
C184 0.051 0.409 0.268 !       1.85 eA-3
C185 0.973 0.033 0.186 !       1.85 eA-3
Q186 0.300 0.812 0.449 !       1.84 eA-3
Q187 0.439 0.395 0.006 !       1.84 eA-3
C188 0.956 0.092 0.339 !       1.82 eA-3
C189 0.061 0.468 0.091 !       1.81 eA-3
C190 0.589 0.123 0.471 !       1.81 eA-3
C191 0.012 0.232 0.175 !       1.80 eA-3
C192 0.809 0.235 0.184 !       1.80 eA-3
Q193 0.489 0.359 0.425 !       1.79 eA-3
C194 0.246 0.238 0.252 !       1.78 eA-3
Q195 0.889 0.810 0.173 !       1.78 eA-3
C196 0.512 0.907 0.474 !       1.77 eA-3
C197 0.429 0.041 0.439 !       1.77 eA-3
Q198 0.861 0.798 0.374 !       1.76 eA-3
Q199 0.582 0.328 0.391 !       1.75 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.205 0.221 0.279 1391 648 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_[CuIIpz(OMe)]6
_database_code_depnum_ccdc_archive 'CCDC 1821678'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H78 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C96 H78 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2089.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1Cl1Cu1
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.1746(6)
_cell_length_b                   16.6071(4)
_cell_length_c                   19.2602(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1273(19)
_cell_angle_gamma                90
_cell_volume                     9186.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10675
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      28.9210
_cell_measurement_theta_min      3.4240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33733
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.104
_diffrn_ambient_temperature      120(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   48.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  178.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   60.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -59.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -19.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  -58.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   19.0000  -60.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0194145000
_diffrn_orient_matrix_UB_12      0.0187215000
_diffrn_orient_matrix_UB_13      -0.0211644000
_diffrn_orient_matrix_UB_21      -0.0151631000
_diffrn_orient_matrix_UB_22      -0.0272116000
_diffrn_orient_matrix_UB_23      0.0132203000
_diffrn_orient_matrix_UB_31      -0.0017590000
_diffrn_orient_matrix_UB_32      0.0270909000
_diffrn_orient_matrix_UB_33      0.0278533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12685
_reflns_number_total             16027
_reflns_odcompleteness_completeness 99.70
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         16027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.1396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C86(H86), C38(H38), C36(H36), C22(H22), C26(H26), C32(H32), C39(H39),
 C42(H42), C41(H41), C30(H30), C20(H20), C50(H50), C64(H64), C23(H23), C74(H74),
  C75(H75), C35(H35), C24(H24), C21(H21), C33(H33), C40(H40), C58(H58),
 C87(H87), C68(H68), C88(H88), C80(H80), C29(H29), C62(H62), C56(H56), C72(H72),
  C51(H51), C27(H27), C81(H81), C84(H84), C83(H83), C65(H65), C66(H66),
 C54(H54), C45(H45), C28(H28), C70(H70), C57(H57), C44(H44), C48(H48), C63(H63),
  C76(H76), C59(H59), C53(H53), C78(H78), C89(H89), C34(H34), C60(H60),
 C82(H82), C69(H69), C71(H71), C77(H77), C52(H52), C47(H47), C46(H46), C90(H90)
2.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C94(H94A,H94B,H94C), C93(H93A,H93B,H93C), C96(H96A,H96B,
 H96C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu5 Cu 0.29784(2) 0.28137(2) 0.23317(2) 0.01408(10) Uani 1 1 d . . . . .
Cu2 Cu 0.19991(2) 0.58970(2) 0.24771(2) 0.01318(9) Uani 1 1 d . . . . .
Cu1 Cu 0.30545(2) 0.58887(2) 0.24172(2) 0.01314(9) Uani 1 1 d . . . . .
Cu6 Cu 0.35447(2) 0.43198(2) 0.22387(2) 0.01277(9) Uani 1 1 d . . . . .
Cu4 Cu 0.20501(2) 0.27884(2) 0.27960(2) 0.01469(10) Uani 1 1 d . . . . .
Cu3 Cu 0.15402(2) 0.43456(2) 0.28036(2) 0.01439(9) Uani 1 1 d . . . . .
Cl6 Cl 0.47862(3) 0.21309(5) 0.40112(4) 0.0255(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28265(3) 0.83530(5) 0.44370(4) 0.02527(19) Uani 1 1 d . . . . .
Cl5 Cl 0.40042(3) 0.21552(5) 0.01255(4) 0.0281(2) Uani 1 1 d . . . . .
Cl1 Cl 0.22280(3) 0.81490(5) 0.02787(4) 0.0270(2) Uani 1 1 d . . . . .
Cl3 Cl 0.01848(3) 0.21353(6) 0.13026(5) 0.0354(2) Uani 1 1 d . . . . .
Cl4 Cl 0.10128(3) 0.26111(6) 0.51004(5) 0.0407(3) Uani 1 1 d . . . . .
O4 O 0.27008(6) 0.27765(13) 0.31677(10) 0.0202(5) Uani 1 1 d . . . . .
O2 O 0.19636(7) 0.51519(13) 0.32370(10) 0.0196(5) Uani 1 1 d . . . . .
O5 O 0.31597(7) 0.51196(13) 0.17104(10) 0.0187(5) Uani 1 1 d . . . . .
O6 O 0.34688(7) 0.51156(12) 0.29358(10) 0.0165(5) Uani 1 1 d . . . . .
O1 O 0.15603(7) 0.51084(12) 0.20538(10) 0.0171(5) Uani 1 1 d . . . . .
N6 N 0.14112(8) 0.27716(15) 0.22754(13) 0.0168(6) Uani 1 1 d . . . . .
N4 N 0.24031(8) 0.66428(15) 0.30950(12) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.21704(8) 0.64535(15) 0.16501(12) 0.0160(6) Uani 1 1 d . . . . .
N11 N 0.36222(8) 0.27842(15) 0.28455(12) 0.0136(5) Uani 1 1 d . . . . .
N5 N 0.11846(8) 0.34922(15) 0.22475(13) 0.0170(6) Uani 1 1 d . . . . .
O3 O 0.23291(7) 0.29135(14) 0.19686(10) 0.0230(5) Uani 1 1 d . . . . .
N3 N 0.28734(8) 0.65358(15) 0.31794(12) 0.0167(6) Uani 1 1 d . . . . .
N12 N 0.38643(8) 0.34931(15) 0.28713(12) 0.0150(6) Uani 1 1 d . . . . .
C4 C 0.30808(10) 0.70961(18) 0.36373(15) 0.0162(7) Uani 1 1 d . . . . .
N8 N 0.17914(8) 0.29318(15) 0.36738(13) 0.0162(6) Uani 1 1 d . . . . .
C16 C 0.38840(10) 0.22253(19) 0.32370(15) 0.0162(7) Uani 1 1 d . . . . .
C17 C 0.43078(9) 0.25947(19) 0.35193(15) 0.0158(7) Uani 1 1 d . . . . .
N1 N 0.26432(8) 0.65581(15) 0.17352(12) 0.0153(6) Uani 1 1 d . . . . .
C86 C 0.48879(10) 0.4191(2) 0.40616(17) 0.0234(8) Uani 1 1 d . . . . .
H86 H 0.4834 0.3878 0.4451 0.028 Uiso 1 1 calc R . . . .
C38 C 0.17201(11) 0.8370(2) 0.33663(16) 0.0214(7) Uani 1 1 d . . . . .
H38 H 0.1964 0.8750 0.3377 0.026 Uiso 1 1 calc R . . . .
C9 C 0.11225(10) 0.2200(2) 0.19471(16) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.23110(10) 0.74166(19) 0.09236(15) 0.0168(7) Uani 1 1 d . . . . .
C36 C 0.37945(10) 0.70897(19) 0.45602(16) 0.0217(7) Uani 1 1 d . . . . .
H36 H 0.3603 0.7105 0.4912 0.026 Uiso 1 1 calc R . . . .
C31 C 0.35925(10) 0.71217(18) 0.38485(16) 0.0173(7) Uani 1 1 d . . . . .
N9 N 0.32193(8) 0.29268(15) 0.14320(12) 0.0156(6) Uani 1 1 d . . . . .
C1 C 0.27370(10) 0.71509(18) 0.13034(15) 0.0153(7) Uani 1 1 d . . . . .
C22 C 0.41207(11) 0.8076(2) 0.16135(17) 0.0280(8) Uani 1 1 d . . . . .
H22 H 0.4429 0.8285 0.1707 0.034 Uiso 1 1 calc R . . . .
C79 C 0.37175(10) 0.1396(2) 0.32817(16) 0.0185(7) Uani 1 1 d . . . . .
C6 C 0.23115(10) 0.72701(18) 0.34904(15) 0.0151(7) Uani 1 1 d . . . . .
C26 C 0.11842(11) 0.7187(2) 0.14742(18) 0.0296(9) Uani 1 1 d . . . . .
H26 H 0.1331 0.7252 0.1952 0.036 Uiso 1 1 calc R . . . .
C85 C 0.46349(10) 0.40373(19) 0.33920(16) 0.0177(7) Uani 1 1 d . . . . .
C61 C 0.17683(11) 0.1601(2) 0.42674(15) 0.0222(8) Uani 1 1 d . . . . .
C8 C 0.06961(10) 0.2582(2) 0.16980(17) 0.0216(8) Uani 1 1 d . . . . .
C18 C 0.42858(10) 0.33873(19) 0.32785(15) 0.0148(7) Uani 1 1 d . . . . .
C5 C 0.27361(10) 0.75663(19) 0.38448(15) 0.0161(7) Uani 1 1 d . . . . .
C3 C 0.19665(10) 0.69775(18) 0.11568(15) 0.0146(7) Uani 1 1 d . . . . .
C73 C 0.42252(11) 0.3930(2) 0.09675(16) 0.0216(8) Uani 1 1 d . . . . .
C32 C 0.38760(10) 0.7127(2) 0.33402(17) 0.0234(8) Uani 1 1 d . . . . .
H32 H 0.3742 0.7171 0.2855 0.028 Uiso 1 1 calc R . . . .
N7 N 0.15782(8) 0.36612(16) 0.36610(13) 0.0186(6) Uani 1 1 d . . . . .
C39 C 0.12598(11) 0.8632(2) 0.32648(16) 0.0249(8) Uani 1 1 d . . . . .
H39 H 0.1192 0.9190 0.3212 0.030 Uiso 1 1 calc R . . . .
C49 C 0.12750(11) 0.1355(2) 0.19109(17) 0.0228(8) Uani 1 1 d . . . . .
C37 C 0.18258(10) 0.75504(19) 0.34528(15) 0.0157(7) Uani 1 1 d . . . . .
C19 C 0.32152(10) 0.7461(2) 0.13548(15) 0.0182(7) Uani 1 1 d . . . . .
C42 C 0.14621(10) 0.6997(2) 0.34356(15) 0.0196(7) Uani 1 1 d . . . . .
H42 H 0.1527 0.6438 0.3496 0.023 Uiso 1 1 calc R . . . .
C13 C 0.33316(10) 0.23504(19) 0.09845(15) 0.0166(7) Uani 1 1 d . . . . .
N10 N 0.35258(8) 0.35508(15) 0.14535(12) 0.0160(6) Uani 1 1 d . . . . .
C25 C 0.14520(10) 0.70490(18) 0.09657(16) 0.0172(7) Uani 1 1 d . . . . .
C55 C 0.10161(12) 0.4388(2) 0.42648(17) 0.0321(9) Uani 1 1 d . . . . .
C12 C 0.16265(10) 0.24480(19) 0.41343(15) 0.0171(7) Uani 1 1 d . . . . .
C41 C 0.10028(10) 0.7271(2) 0.33290(16) 0.0225(8) Uani 1 1 d . . . . .
H41 H 0.0756 0.6896 0.3317 0.027 Uiso 1 1 calc R . . . .
C30 C 0.12324(10) 0.69780(19) 0.02598(16) 0.0205(7) Uani 1 1 d . . . . .
H30 H 0.1413 0.6896 -0.0099 0.025 Uiso 1 1 calc R . . . .
C20 C 0.32955(11) 0.8285(2) 0.14493(17) 0.0258(8) Uani 1 1 d . . . . .
H20 H 0.3039 0.8642 0.1430 0.031 Uiso 1 1 calc R . . . .
C50 C 0.10673(12) 0.0836(2) 0.13879(19) 0.0341(9) Uani 1 1 d . . . . .
H50 H 0.0815 0.1020 0.1044 0.041 Uiso 1 1 calc R . . . .
C67 C 0.30557(11) 0.1610(2) 0.08415(16) 0.0230(8) Uani 1 1 d . . . . .
C95 C 0.28910(10) 0.5056(2) 0.10181(15) 0.0242(8) Uani 1 1 d . . . . .
H95A H 0.2559 0.5077 0.1045 0.036 Uiso 1 1 calc GR . . . .
H95B H 0.2961 0.4543 0.0806 0.036 Uiso 1 1 calc GR . . . .
H95C H 0.2969 0.5502 0.0727 0.036 Uiso 1 1 calc GR . . . .
C64 C 0.20162(13) 0.0003(2) 0.45217(17) 0.0325(9) Uani 1 1 d . . . . .
H64 H 0.2103 -0.0543 0.4617 0.039 Uiso 1 1 calc R . . . .
C23 C 0.40478(11) 0.7259(2) 0.15194(16) 0.0250(8) Uani 1 1 d . . . . .
H23 H 0.4306 0.6905 0.1545 0.030 Uiso 1 1 calc R . . . .
C74 C 0.46739(11) 0.3628(2) 0.10245(18) 0.0342(9) Uani 1 1 d . . . . .
H74 H 0.4728 0.3066 0.1089 0.041 Uiso 1 1 calc R . . . .
C43 C 0.04108(10) 0.4060(2) 0.17825(18) 0.0244(8) Uani 1 1 d . . . . .
C7 C 0.07457(10) 0.3391(2) 0.18956(16) 0.0195(7) Uani 1 1 d . . . . .
C10 C 0.12863(10) 0.3655(2) 0.41301(15) 0.0218(8) Uani 1 1 d . . . . .
C75 C 0.50437(12) 0.4142(2) 0.0987(2) 0.0443(11) Uani 1 1 d . . . . .
H75 H 0.5351 0.3933 0.1032 0.053 Uiso 1 1 calc R . . . .
C35 C 0.42736(11) 0.7036(2) 0.47554(17) 0.0278(8) Uani 1 1 d . . . . .
H35 H 0.4410 0.7013 0.5241 0.033 Uiso 1 1 calc R . . . .
C24 C 0.35968(10) 0.6954(2) 0.13870(16) 0.0215(7) Uani 1 1 d . . . . .
H24 H 0.3549 0.6392 0.1318 0.026 Uiso 1 1 calc R . . . .
C21 C 0.37444(11) 0.8587(2) 0.15706(18) 0.0317(9) Uani 1 1 d . . . . .
H21 H 0.3794 0.9150 0.1625 0.038 Uiso 1 1 calc R . . . .
C33 C 0.43589(11) 0.7067(2) 0.35431(18) 0.0299(9) Uani 1 1 d . . . . .
H33 H 0.4553 0.7063 0.3195 0.036 Uiso 1 1 calc R . . . .
C14 C 0.37269(10) 0.2625(2) 0.07357(15) 0.0178(7) Uani 1 1 d . . . . .
C40 C 0.09028(11) 0.8084(2) 0.32401(17) 0.0257(8) Uani 1 1 d . . . . .
H40 H 0.0589 0.8263 0.3162 0.031 Uiso 1 1 calc R . . . .
C11 C 0.13024(11) 0.2899(2) 0.44327(16) 0.0248(8) Uani 1 1 d . . . . .
C58 C 0.05251(16) 0.5736(3) 0.4557(2) 0.0496(12) Uani 1 1 d . . . . .
H58 H 0.0358 0.6195 0.4668 0.060 Uiso 1 1 calc R . . . .
C87 C 0.52195(11) 0.4801(2) 0.41637(19) 0.0318(9) Uani 1 1 d . . . . .
H87 H 0.5394 0.4894 0.4621 0.038 Uiso 1 1 calc R . . . .
C68 C 0.32540(13) 0.0889(2) 0.06896(17) 0.0323(9) Uani 1 1 d . . . . .
H68 H 0.3575 0.0868 0.0658 0.039 Uiso 1 1 calc R . . . .
C88 C 0.52961(12) 0.5271(2) 0.3607(2) 0.0353(9) Uani 1 1 d . . . . .
H88 H 0.5521 0.5690 0.3680 0.042 Uiso 1 1 calc R . . . .
C80 C 0.38116(11) 0.0951(2) 0.39042(17) 0.0263(8) Uani 1 1 d . . . . .
H80 H 0.3985 0.1185 0.4318 0.032 Uiso 1 1 calc R . . . .
C29 C 0.07549(11) 0.7027(2) 0.00874(18) 0.0287(8) Uani 1 1 d . . . . .
H29 H 0.0608 0.6974 -0.0391 0.034 Uiso 1 1 calc R . . . .
C62 C 0.14467(12) 0.1034(2) 0.44223(16) 0.0266(8) Uani 1 1 d . . . . .
H62 H 0.1138 0.1200 0.4443 0.032 Uiso 1 1 calc R . . . .
C94 C 0.29345(11) 0.2969(2) 0.38664(16) 0.0294(9) Uani 1 1 d . . . . .
H94A H 0.3118 0.2504 0.4068 0.044 Uiso 1 1 calc GR . . . .
H94B H 0.2704 0.3103 0.4162 0.044 Uiso 1 1 calc GR . . . .
H94C H 0.3141 0.3430 0.3848 0.044 Uiso 1 1 calc GR . . . .
C93 C 0.21178(11) 0.3380(2) 0.13671(17) 0.0353(10) Uani 1 1 d . . . . .
H93A H 0.2059 0.3928 0.1518 0.053 Uiso 1 1 calc GR . . . .
H93B H 0.1823 0.3130 0.1151 0.053 Uiso 1 1 calc GR . . . .
H93C H 0.2328 0.3400 0.1022 0.053 Uiso 1 1 calc GR . . . .
C56 C 0.05393(13) 0.4331(3) 0.4211(2) 0.0476(11) Uani 1 1 d . . . . .
H56 H 0.0382 0.3835 0.4093 0.057 Uiso 1 1 calc R . . . .
C15 C 0.38379(10) 0.33763(19) 0.10338(15) 0.0167(7) Uani 1 1 d . . . . .
C72 C 0.25814(12) 0.1614(2) 0.08630(18) 0.0356(9) Uani 1 1 d . . . . .
H72 H 0.2436 0.2107 0.0947 0.043 Uiso 1 1 calc R . . . .
C51 C 0.12219(14) 0.0056(2) 0.1359(2) 0.0439(10) Uani 1 1 d . . . . .
H51 H 0.1073 -0.0293 0.0998 0.053 Uiso 1 1 calc R . . . .
C27 C 0.07028(12) 0.7234(3) 0.12994(19) 0.0384(10) Uani 1 1 d . . . . .
H27 H 0.0522 0.7322 0.1657 0.046 Uiso 1 1 calc R . . . .
C81 C 0.36511(12) 0.0165(2) 0.39178(19) 0.0333(9) Uani 1 1 d . . . . .
H81 H 0.3721 -0.0137 0.4342 0.040 Uiso 1 1 calc R . . . .
C96 C 0.36610(10) 0.5113(2) 0.36647(15) 0.0214(7) Uani 1 1 d . . . . .
H96A H 0.3965 0.5383 0.3739 0.032 Uiso 1 1 calc GR . . . .
H96B H 0.3700 0.4557 0.3833 0.032 Uiso 1 1 calc GR . . . .
H96C H 0.3451 0.5399 0.3926 0.032 Uiso 1 1 calc GR . . . .
C84 C 0.34590(12) 0.1038(2) 0.26890(17) 0.0286(8) Uani 1 1 d . . . . .
H84 H 0.3395 0.1333 0.2260 0.034 Uiso 1 1 calc R . . . .
C83 C 0.32926(13) 0.0259(2) 0.2709(2) 0.0384(10) Uani 1 1 d . . . . .
H83 H 0.3111 0.0029 0.2299 0.046 Uiso 1 1 calc R . . . .
C65 C 0.23384(13) 0.0535(2) 0.43641(18) 0.0337(9) Uani 1 1 d . . . . .
H65 H 0.2644 0.0355 0.4339 0.040 Uiso 1 1 calc R . . . .
C66 C 0.22192(12) 0.1348(2) 0.42380(17) 0.0302(9) Uani 1 1 d . . . . .
H66 H 0.2444 0.1722 0.4134 0.036 Uiso 1 1 calc R . . . .
C54 C 0.16349(12) 0.1058(2) 0.24100(18) 0.0288(8) Uani 1 1 d . . . . .
H54 H 0.1773 0.1399 0.2785 0.035 Uiso 1 1 calc R . . . .
C45 C -0.01738(13) 0.4838(3) 0.1021(2) 0.0508(12) Uani 1 1 d . . . . .
H45 H -0.0359 0.4929 0.0570 0.061 Uiso 1 1 calc R . . . .
C28 C 0.04854(11) 0.7151(2) 0.06017(19) 0.0349(9) Uani 1 1 d . . . . .
H28 H 0.0156 0.7180 0.0479 0.042 Uiso 1 1 calc R . . . .
C91 C 0.13274(11) 0.5082(2) 0.13359(15) 0.0237(8) Uani 1 1 d . . . . .
H91A H 0.1042 0.5405 0.1283 0.036 Uiso 1 1 calc GR . . . .
H91B H 0.1247 0.4523 0.1202 0.036 Uiso 1 1 calc GR . . . .
H91C H 0.1533 0.5299 0.1030 0.036 Uiso 1 1 calc GR . . . .
C70 C 0.25188(15) 0.0221(3) 0.06326(19) 0.0437(11) Uani 1 1 d . . . . .
H70 H 0.2337 -0.0256 0.0572 0.052 Uiso 1 1 calc R . . . .
C57 C 0.02879(15) 0.5041(3) 0.4340(2) 0.0528(12) Uani 1 1 d . . . . .
H57 H -0.0042 0.5031 0.4275 0.063 Uiso 1 1 calc R . . . .
C44 C 0.01406(11) 0.4193(2) 0.11143(19) 0.0334(9) Uani 1 1 d . . . . .
H44 H 0.0170 0.3849 0.0730 0.040 Uiso 1 1 calc R . . . .
C48 C 0.03610(12) 0.4578(2) 0.2331(2) 0.0364(9) Uani 1 1 d . . . . .
H48 H 0.0542 0.4492 0.2786 0.044 Uiso 1 1 calc R . . . .
C63 C 0.15691(13) 0.0240(2) 0.45447(17) 0.0341(9) Uani 1 1 d . . . . .
H63 H 0.1346 -0.0140 0.4644 0.041 Uiso 1 1 calc R . . . .
C76 C 0.49650(13) 0.4956(2) 0.0884(2) 0.0424(11) Uani 1 1 d . . . . .
H76 H 0.5217 0.5308 0.0854 0.051 Uiso 1 1 calc R . . . .
C59 C 0.09983(14) 0.5777(2) 0.4616(2) 0.0439(11) Uani 1 1 d . . . . .
H59 H 0.1159 0.6262 0.4763 0.053 Uiso 1 1 calc R . . . .
C53 C 0.17990(13) 0.0280(2) 0.23801(19) 0.0364(9) Uani 1 1 d . . . . .
H53 H 0.2052 0.0096 0.2722 0.044 Uiso 1 1 calc R . . . .
C78 C 0.41476(12) 0.4748(2) 0.08658(17) 0.0282(8) Uani 1 1 d . . . . .
H78 H 0.3841 0.4959 0.0824 0.034 Uiso 1 1 calc R . . . .
C89 C 0.50436(12) 0.5129(2) 0.29407(19) 0.0363(9) Uani 1 1 d . . . . .
H89 H 0.5094 0.5454 0.2555 0.044 Uiso 1 1 calc R . . . .
C34 C 0.45540(11) 0.7015(2) 0.42456(18) 0.0312(9) Uani 1 1 d . . . . .
H34 H 0.4882 0.6965 0.4381 0.037 Uiso 1 1 calc R . . . .
C60 C 0.12395(14) 0.5108(2) 0.44584(18) 0.0378(10) Uani 1 1 d . . . . .
H60 H 0.1567 0.5142 0.4484 0.045 Uiso 1 1 calc R . . . .
C82 C 0.33913(13) -0.0185(2) 0.33259(19) 0.0378(10) Uani 1 1 d . . . . .
H82 H 0.3282 -0.0722 0.3342 0.045 Uiso 1 1 calc R . . . .
C92 C 0.23274(12) 0.5049(2) 0.38300(17) 0.0344(9) Uani 1 1 d . . . . .
H92A H 0.2616 0.4902 0.3667 0.052 Uiso 1 1 calc GR . . . .
H92B H 0.2242 0.4620 0.4133 0.052 Uiso 1 1 calc GR . . . .
H92C H 0.2374 0.5552 0.4098 0.052 Uiso 1 1 calc GR . . . .
C69 C 0.29831(15) 0.0190(2) 0.05830(18) 0.0406(10) Uani 1 1 d . . . . .
H69 H 0.3119 -0.0305 0.0477 0.049 Uiso 1 1 calc R . . . .
C71 C 0.23181(15) 0.0927(3) 0.0767(2) 0.0492(12) Uani 1 1 d . . . . .
H71 H 0.1996 0.0945 0.0793 0.059 Uiso 1 1 calc R . . . .
C77 C 0.45198(13) 0.5258(2) 0.0825(2) 0.0402(10) Uani 1 1 d . . . . .
H77 H 0.4467 0.5819 0.0757 0.048 Uiso 1 1 calc R . . . .
C52 C 0.15907(14) -0.0226(2) 0.1848(2) 0.0408(10) Uani 1 1 d . . . . .
H52 H 0.1700 -0.0762 0.1818 0.049 Uiso 1 1 calc R . . . .
C47 C 0.00519(14) 0.5215(3) 0.2224(2) 0.0573(13) Uani 1 1 d . . . . .
H47 H 0.0025 0.5569 0.2603 0.069 Uiso 1 1 calc R . . . .
C46 C -0.02189(15) 0.5341(3) 0.1569(3) 0.0621(14) Uani 1 1 d . . . . .
H46 H -0.0435 0.5773 0.1499 0.075 Uiso 1 1 calc R . . . .
C90 C 0.47164(11) 0.4514(2) 0.28318(17) 0.0247(8) Uani 1 1 d . . . . .
H90 H 0.4547 0.4417 0.2371 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu5 Cu6 3.0202(5) . ?
Cu5 Cu4 2.9980(5) . ?
Cu5 O4 1.9264(19) . ?
Cu5 N11 1.963(2) . ?
Cu5 O3 1.9078(19) . ?
Cu5 N9 1.990(2) . ?
Cu2 Cu3 3.0202(5) . ?
Cu2 O2 1.933(2) . ?
Cu2 O1 1.911(2) . ?
Cu2 N4 1.961(2) . ?
Cu2 N2 1.980(2) . ?
Cu1 Cu6 3.0207(5) . ?
Cu1 O5 1.930(2) . ?
Cu1 O6 1.919(2) . ?
Cu1 N3 1.965(2) . ?
Cu1 N1 1.961(2) . ?
Cu6 O5 1.913(2) . ?
Cu6 O6 1.9243(19) . ?
Cu6 N12 1.959(2) . ?
Cu6 N10 1.973(2) . ?
Cu4 Cu3 2.9848(5) . ?
Cu4 O4 1.9075(19) . ?
Cu4 N6 1.955(2) . ?
Cu4 O3 1.9238(19) . ?
Cu4 N8 1.983(2) . ?
Cu3 O2 1.911(2) . ?
Cu3 O1 1.9295(19) . ?
Cu3 N5 1.960(3) . ?
Cu3 N7 1.992(2) . ?
Cl6 C17 1.725(3) . ?
Cl2 C5 1.724(3) . ?
Cl5 C14 1.726(3) . ?
Cl1 C2 1.725(3) . ?
Cl3 C8 1.719(3) . ?
Cl4 C11 1.725(3) . ?
O4 C94 1.433(3) . ?
O2 C92 1.426(3) . ?
O5 C95 1.427(3) . ?
O6 C96 1.417(3) . ?
O1 C91 1.430(3) . ?
N6 N5 1.364(3) . ?
N6 C9 1.350(4) . ?
N4 N3 1.365(3) . ?
N4 C6 1.345(4) . ?
N2 N1 1.371(3) . ?
N2 C3 1.347(4) . ?
N11 N12 1.369(3) . ?
N11 C16 1.346(4) . ?
N5 C7 1.350(4) . ?
O3 C93 1.439(4) . ?
N3 C4 1.350(4) . ?
N12 C18 1.349(4) . ?
C4 C31 1.477(4) . ?
C4 C5 1.386(4) . ?
N8 N7 1.360(3) . ?
N8 C12 1.347(4) . ?
C16 C17 1.402(4) . ?
C16 C79 1.468(4) . ?
C17 C18 1.393(4) . ?
N1 C1 1.347(4) . ?
C86 C85 1.392(4) . ?
C86 C87 1.391(5) . ?
C38 C39 1.392(4) . ?
C38 C37 1.399(4) . ?
C9 C8 1.403(4) . ?
C9 C49 1.477(4) . ?
C2 C1 1.398(4) . ?
C2 C3 1.379(4) . ?
C36 C31 1.395(4) . ?
C36 C35 1.385(4) . ?
C31 C32 1.388(4) . ?
N9 C13 1.366(4) . ?
N9 N10 1.365(3) . ?
C1 C19 1.474(4) . ?
C22 C23 1.380(5) . ?
C22 C21 1.378(5) . ?
C79 C80 1.394(4) . ?
C79 C84 1.387(4) . ?
C6 C5 1.394(4) . ?
C6 C37 1.481(4) . ?
C26 C25 1.375(4) . ?
C26 C27 1.388(4) . ?
C85 C18 1.474(4) . ?
C85 C90 1.392(4) . ?
C61 C12 1.475(4) . ?
C61 C62 1.399(4) . ?
C61 C66 1.391(4) . ?
C8 C7 1.398(4) . ?
C3 C25 1.486(4) . ?
C73 C74 1.388(4) . ?
C73 C15 1.480(4) . ?
C73 C78 1.385(5) . ?
C32 C33 1.398(4) . ?
N7 C10 1.346(4) . ?
C39 C40 1.378(4) . ?
C49 C50 1.383(4) . ?
C49 C54 1.384(4) . ?
C37 C42 1.400(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.388(4) . ?
C42 C41 1.396(4) . ?
C13 C67 1.468(4) . ?
C13 C14 1.401(4) . ?
N10 C15 1.351(3) . ?
C25 C30 1.402(4) . ?
C55 C10 1.498(5) . ?
C55 C56 1.380(5) . ?
C55 C60 1.381(5) . ?
C12 C11 1.406(4) . ?
C41 C40 1.385(5) . ?
C30 C29 1.377(4) . ?
C20 C21 1.383(4) . ?
C50 C51 1.376(5) . ?
C67 C68 1.384(5) . ?
C67 C72 1.392(4) . ?
C64 C65 1.362(5) . ?
C64 C63 1.370(5) . ?
C23 C24 1.391(4) . ?
C74 C75 1.387(5) . ?
C43 C7 1.470(4) . ?
C43 C44 1.403(5) . ?
C43 C48 1.389(5) . ?
C10 C11 1.382(5) . ?
C75 C76 1.380(5) . ?
C35 C34 1.385(4) . ?
C33 C34 1.375(5) . ?
C14 C15 1.387(4) . ?
C58 C57 1.372(6) . ?
C58 C59 1.367(5) . ?
C87 C88 1.375(5) . ?
C68 C69 1.399(5) . ?
C88 C89 1.383(5) . ?
C80 C81 1.388(5) . ?
C29 C28 1.384(4) . ?
C62 C63 1.375(5) . ?
C56 C57 1.433(5) . ?
C72 C71 1.370(5) . ?
C51 C52 1.381(5) . ?
C27 C28 1.388(5) . ?
C81 C82 1.381(5) . ?
C84 C83 1.384(5) . ?
C83 C82 1.385(5) . ?
C65 C66 1.406(5) . ?
C54 C53 1.382(5) . ?
C45 C44 1.402(5) . ?
C45 C46 1.369(6) . ?
C70 C69 1.376(5) . ?
C70 C71 1.355(6) . ?
C48 C47 1.382(5) . ?
C76 C77 1.379(5) . ?
C59 C60 1.377(5) . ?
C53 C52 1.381(5) . ?
C78 C77 1.390(5) . ?
C89 C90 1.389(4) . ?
C47 C46 1.382(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
Cu4 Cu5 Cu6 124.161(15) . . ?
O4 Cu5 Cu6 113.01(7) . . ?
O4 Cu5 Cu4 38.34(6) . . ?
O4 Cu5 N11 94.79(9) . . ?
O4 Cu5 N9 174.62(10) . . ?
N11 Cu5 Cu6 64.27(7) . . ?
N11 Cu5 Cu4 133.12(7) . . ?
N11 Cu5 N9 89.33(10) . . ?
O3 Cu5 Cu6 115.12(7) . . ?
O3 Cu5 Cu4 38.71(6) . . ?
O3 Cu5 O4 76.87(8) . . ?
O3 Cu5 N11 170.79(9) . . ?
O3 Cu5 N9 98.77(9) . . ?
N9 Cu5 Cu6 65.77(7) . . ?
N9 Cu5 Cu4 137.46(7) . . ?
O2 Cu2 Cu3 37.97(6) . . ?
O2 Cu2 N4 92.94(9) . . ?
O2 Cu2 N2 164.24(9) . . ?
O1 Cu2 Cu3 38.37(6) . . ?
O1 Cu2 O2 76.31(8) . . ?
O1 Cu2 N4 167.90(9) . . ?
O1 Cu2 N2 102.80(9) . . ?
N4 Cu2 Cu3 130.81(7) . . ?
N4 Cu2 N2 89.06(10) . . ?
N2 Cu2 Cu3 138.54(7) . . ?
O5 Cu1 Cu6 37.98(6) . . ?
O5 Cu1 N3 170.30(10) . . ?
O5 Cu1 N1 93.28(9) . . ?
O6 Cu1 Cu6 38.25(6) . . ?
O6 Cu1 O5 76.15(8) . . ?
O6 Cu1 N3 101.80(9) . . ?
O6 Cu1 N1 169.42(9) . . ?
N3 Cu1 Cu6 138.73(7) . . ?
N1 Cu1 Cu6 131.21(7) . . ?
N1 Cu1 N3 88.69(10) . . ?
Cu5 Cu6 Cu1 115.642(14) . . ?
O5 Cu6 Cu5 109.30(6) . . ?
O5 Cu6 Cu1 38.39(6) . . ?
O5 Cu6 O6 76.43(8) . . ?
O5 Cu6 N12 171.11(9) . . ?
O5 Cu6 N10 96.15(9) . . ?
O6 Cu6 Cu5 113.34(6) . . ?
O6 Cu6 Cu1 38.13(6) . . ?
O6 Cu6 N12 98.50(9) . . ?
O6 Cu6 N10 171.25(9) . . ?
N12 Cu6 Cu5 65.69(7) . . ?
N12 Cu6 Cu1 135.77(7) . . ?
N12 Cu6 N10 88.24(10) . . ?
N10 Cu6 Cu5 64.37(7) . . ?
N10 Cu6 Cu1 134.08(7) . . ?
Cu3 Cu4 Cu5 117.809(15) . . ?
O4 Cu4 Cu5 38.79(6) . . ?
O4 Cu4 Cu3 118.11(7) . . ?
O4 Cu4 N6 171.25(9) . . ?
O4 Cu4 O3 76.94(8) . . ?
O4 Cu4 N8 100.61(9) . . ?
N6 Cu4 Cu5 132.61(7) . . ?
N6 Cu4 Cu3 65.41(7) . . ?
N6 Cu4 N8 88.13(10) . . ?
O3 Cu4 Cu5 38.33(6) . . ?
O3 Cu4 Cu3 101.20(7) . . ?
O3 Cu4 N6 94.63(9) . . ?
O3 Cu4 N8 166.66(10) . . ?
N8 Cu4 Cu5 138.75(7) . . ?
N8 Cu4 Cu3 68.10(7) . . ?
Cu4 Cu3 Cu2 119.903(14) . . ?
O2 Cu3 Cu2 38.48(6) . . ?
O2 Cu3 Cu4 108.95(6) . . ?
O2 Cu3 O1 76.38(8) . . ?
O2 Cu3 N5 169.94(9) . . ?
O2 Cu3 N7 95.75(9) . . ?
O1 Cu3 Cu2 37.93(6) . . ?
O1 Cu3 Cu4 118.97(6) . . ?
O1 Cu3 N5 98.54(9) . . ?
O1 Cu3 N7 172.13(10) . . ?
N5 Cu3 Cu2 135.60(7) . . ?
N5 Cu3 Cu4 65.62(7) . . ?
N5 Cu3 N7 89.28(10) . . ?
N7 Cu3 Cu2 134.21(8) . . ?
N7 Cu3 Cu4 63.54(7) . . ?
Cu4 O4 Cu5 102.88(9) . . ?
C94 O4 Cu5 125.25(17) . . ?
C94 O4 Cu4 128.88(17) . . ?
Cu3 O2 Cu2 103.55(9) . . ?
C92 O2 Cu2 123.50(19) . . ?
C92 O2 Cu3 126.7(2) . . ?
Cu6 O5 Cu1 103.63(9) . . ?
C95 O5 Cu1 125.37(18) . . ?
C95 O5 Cu6 128.32(19) . . ?
Cu1 O6 Cu6 103.62(9) . . ?
C96 O6 Cu1 128.37(18) . . ?
C96 O6 Cu6 127.97(18) . . ?
Cu2 O1 Cu3 103.70(9) . . ?
C91 O1 Cu2 127.04(18) . . ?
C91 O1 Cu3 129.17(18) . . ?
N5 N6 Cu4 114.81(18) . . ?
C9 N6 Cu4 135.3(2) . . ?
C9 N6 N5 109.9(2) . . ?
N3 N4 Cu2 118.33(19) . . ?
C6 N4 Cu2 132.44(19) . . ?
C6 N4 N3 109.2(2) . . ?
N1 N2 Cu2 110.72(18) . . ?
C3 N2 Cu2 136.55(19) . . ?
C3 N2 N1 108.2(2) . . ?
N12 N11 Cu5 116.01(18) . . ?
C16 N11 Cu5 134.3(2) . . ?
C16 N11 N12 109.5(2) . . ?
N6 N5 Cu3 113.99(18) . . ?
C7 N5 Cu3 136.8(2) . . ?
C7 N5 N6 108.8(2) . . ?
Cu5 O3 Cu4 102.97(9) . . ?
C93 O3 Cu5 126.79(18) . . ?
C93 O3 Cu4 122.77(18) . . ?
N4 N3 Cu1 112.27(18) . . ?
C4 N3 Cu1 135.8(2) . . ?
C4 N3 N4 108.3(2) . . ?
N11 N12 Cu6 113.18(17) . . ?
C18 N12 Cu6 137.6(2) . . ?
C18 N12 N11 108.7(2) . . ?
N3 C4 C31 121.0(3) . . ?
N3 C4 C5 108.2(3) . . ?
C5 C4 C31 130.8(3) . . ?
N7 N8 Cu4 109.44(18) . . ?
C12 N8 Cu4 136.3(2) . . ?
C12 N8 N7 109.2(2) . . ?
N11 C16 C17 106.9(3) . . ?
N11 C16 C79 121.3(3) . . ?
C17 C16 C79 131.8(3) . . ?
C16 C17 Cl6 126.2(3) . . ?
C18 C17 Cl6 126.2(2) . . ?
C18 C17 C16 107.4(3) . . ?
N2 N1 Cu1 119.50(19) . . ?
C1 N1 Cu1 131.35(19) . . ?
C1 N1 N2 109.1(2) . . ?
C87 C86 C85 120.5(3) . . ?
C39 C38 C37 120.5(3) . . ?
N6 C9 C8 106.6(3) . . ?
N6 C9 C49 121.4(3) . . ?
C8 C9 C49 132.0(3) . . ?
C1 C2 Cl1 126.8(2) . . ?
C3 C2 Cl1 126.1(2) . . ?
C3 C2 C1 107.1(3) . . ?
C35 C36 C31 120.1(3) . . ?
C36 C31 C4 120.1(3) . . ?
C32 C31 C4 120.3(3) . . ?
C32 C31 C36 119.5(3) . . ?
C13 N9 Cu5 130.1(2) . . ?
N10 N9 Cu5 112.03(17) . . ?
N10 N9 C13 108.8(2) . . ?
N1 C1 C2 107.2(2) . . ?
N1 C1 C19 120.4(3) . . ?
C2 C1 C19 131.9(3) . . ?
C21 C22 C23 119.6(3) . . ?
C80 C79 C16 122.1(3) . . ?
C84 C79 C16 119.5(3) . . ?
C84 C79 C80 118.5(3) . . ?
N4 C6 C5 107.6(2) . . ?
N4 C6 C37 120.0(3) . . ?
C5 C6 C37 132.3(3) . . ?
C25 C26 C27 120.9(3) . . ?
C86 C85 C18 120.8(3) . . ?
C90 C85 C86 118.6(3) . . ?
C90 C85 C18 120.6(3) . . ?
C62 C61 C12 120.1(3) . . ?
C66 C61 C12 121.3(3) . . ?
C66 C61 C62 118.7(3) . . ?
C9 C8 Cl3 127.2(3) . . ?
C7 C8 Cl3 125.1(2) . . ?
C7 C8 C9 107.3(3) . . ?
N12 C18 C17 107.5(3) . . ?
N12 C18 C85 121.8(3) . . ?
C17 C18 C85 130.7(3) . . ?
C4 C5 Cl2 125.7(2) . . ?
C4 C5 C6 106.7(3) . . ?
C6 C5 Cl2 127.6(2) . . ?
N2 C3 C2 108.3(2) . . ?
N2 C3 C25 121.9(3) . . ?
C2 C3 C25 129.7(3) . . ?
C74 C73 C15 119.4(3) . . ?
C78 C73 C74 119.6(3) . . ?
C78 C73 C15 120.9(3) . . ?
C31 C32 C33 119.9(3) . . ?
N8 N7 Cu3 118.81(18) . . ?
C10 N7 Cu3 127.7(2) . . ?
C10 N7 N8 108.8(2) . . ?
C40 C39 C38 120.2(3) . . ?
C50 C49 C9 122.0(3) . . ?
C50 C49 C54 117.7(3) . . ?
C54 C49 C9 120.3(3) . . ?
C38 C37 C6 120.0(3) . . ?
C38 C37 C42 119.1(3) . . ?
C42 C37 C6 120.6(3) . . ?
C20 C19 C1 119.1(3) . . ?
C24 C19 C1 122.2(3) . . ?
C24 C19 C20 118.3(3) . . ?
C41 C42 C37 119.6(3) . . ?
N9 C13 C67 121.4(3) . . ?
N9 C13 C14 106.9(3) . . ?
C14 C13 C67 131.7(3) . . ?
N9 N10 Cu6 116.40(17) . . ?
C15 N10 Cu6 131.8(2) . . ?
C15 N10 N9 109.0(2) . . ?
C26 C25 C3 120.8(3) . . ?
C26 C25 C30 119.0(3) . . ?
C30 C25 C3 120.2(3) . . ?
C56 C55 C10 119.1(4) . . ?
C56 C55 C60 120.1(4) . . ?
C60 C55 C10 120.8(3) . . ?
N8 C12 C61 124.1(3) . . ?
N8 C12 C11 107.2(3) . . ?
C11 C12 C61 128.6(3) . . ?
C40 C41 C42 120.8(3) . . ?
C29 C30 C25 120.0(3) . . ?
C21 C20 C19 120.6(3) . . ?
C51 C50 C49 120.8(4) . . ?
C68 C67 C13 121.9(3) . . ?
C68 C67 C72 117.7(3) . . ?
C72 C67 C13 120.4(3) . . ?
C65 C64 C63 121.3(3) . . ?
C22 C23 C24 120.0(3) . . ?
C75 C74 C73 120.3(4) . . ?
C44 C43 C7 120.4(3) . . ?
C48 C43 C7 120.7(3) . . ?
C48 C43 C44 118.9(3) . . ?
N5 C7 C8 107.4(3) . . ?
N5 C7 C43 121.9(3) . . ?
C8 C7 C43 130.7(3) . . ?
N7 C10 C55 121.6(3) . . ?
N7 C10 C11 108.1(3) . . ?
C11 C10 C55 130.2(3) . . ?
C76 C75 C74 119.9(4) . . ?
C34 C35 C36 120.2(3) . . ?
C19 C24 C23 120.8(3) . . ?
C22 C21 C20 120.5(3) . . ?
C34 C33 C32 120.1(3) . . ?
C13 C14 Cl5 126.7(3) . . ?
C15 C14 Cl5 125.8(2) . . ?
C15 C14 C13 107.3(3) . . ?
C39 C40 C41 119.9(3) . . ?
C12 C11 Cl4 127.6(3) . . ?
C10 C11 Cl4 125.5(3) . . ?
C10 C11 C12 106.7(3) . . ?
C59 C58 C57 121.0(4) . . ?
C88 C87 C86 120.5(3) . . ?
C67 C68 C69 120.2(4) . . ?
C87 C88 C89 119.6(3) . . ?
C81 C80 C79 119.9(3) . . ?
C30 C29 C28 120.9(3) . . ?
C63 C62 C61 121.3(3) . . ?
C55 C56 C57 118.0(4) . . ?
N10 C15 C73 121.6(3) . . ?
N10 C15 C14 107.9(3) . . ?
C14 C15 C73 130.5(3) . . ?
C71 C72 C67 122.0(4) . . ?
C50 C51 C52 120.9(4) . . ?
C26 C27 C28 120.0(3) . . ?
C82 C81 C80 121.2(3) . . ?
C83 C84 C79 121.4(3) . . ?
C84 C83 C82 120.0(4) . . ?
C64 C65 C66 120.1(3) . . ?
C61 C66 C65 119.4(3) . . ?
C53 C54 C49 122.1(3) . . ?
C46 C45 C44 121.1(4) . . ?
C29 C28 C27 119.1(3) . . ?
C71 C70 C69 120.7(4) . . ?
C58 C57 C56 119.9(4) . . ?
C45 C44 C43 119.1(4) . . ?
C47 C48 C43 120.8(4) . . ?
C64 C63 C62 119.3(3) . . ?
C77 C76 C75 120.0(3) . . ?
C58 C59 C60 119.3(4) . . ?
C52 C53 C54 119.3(4) . . ?
C73 C78 C77 119.7(3) . . ?
C88 C89 C90 120.3(3) . . ?
C33 C34 C35 120.1(3) . . ?
C59 C60 C55 121.5(4) . . ?
C81 C82 C83 119.1(4) . . ?
C70 C69 C68 119.7(4) . . ?
C70 C71 C72 119.7(4) . . ?
C76 C77 C78 120.5(4) . . ?
C51 C52 C53 119.2(4) . . ?
C46 C47 C48 120.3(4) . . ?
C45 C46 C47 119.6(4) . . ?
C89 C90 C85 120.5(3) . . ?

_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_[CuIIpz(OMe)]6+H2O+48H
_database_code_depnum_ccdc_archive 'CCDC 1821682'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H74 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C94 H74 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2061.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6+H20+48H
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'

_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                   29.0564(7)
_cell_length_b                   16.4701(4)
_cell_length_c                   19.3195(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.272(2)
_cell_angle_gamma                90
_cell_volume                     9097.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8609
_cell_measurement_temperature    120(3)
_cell_measurement_theta_max      29.0190
_cell_measurement_theta_min      3.4090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18958
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.137
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  43.00   1.00   75.00    --  -19.25  37.00 120.00   46
  2  ω    -88.00   9.00   1.00   75.00    --  -19.25 -77.00 -30.00   97
  3  ω    -20.00  13.00   1.00   75.00    --   18.94 -99.00-150.00   33
  4  ω    -19.00   7.00   1.00   75.00    --   18.94 -99.00-180.00   26
  5  ω     10.00  60.00   1.00   75.00    --   18.94 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060577000
_diffrn_orient_matrix_UB_12      -0.0408297000
_diffrn_orient_matrix_UB_13      0.0091023000
_diffrn_orient_matrix_UB_21      -0.0162245000
_diffrn_orient_matrix_UB_22      -0.0136311000
_diffrn_orient_matrix_UB_23      -0.0295724000
_diffrn_orient_matrix_UB_31      0.0177636000
_diffrn_orient_matrix_UB_32      0.0014802000
_diffrn_orient_matrix_UB_33      -0.0208408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6734
_reflns_number_total             7987
_reflns_odcompleteness_completeness 99.72
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+56.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2A-C5 = Cl2B-C5
 1.75 with sigma of 0.01
 H3A-O3A
 0.84 with sigma of 0.001
 O1B-H1B
 0.84 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C31B) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C48B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C22A) = Uanis(C22B)
Uanis(C27A) = Uanis(C27B)
Uanis(C26B) = Uanis(C26A)
Uanis(C25B) = Uanis(C25A)
Uanis(C24A) = Uanis(C24B)
Uanis(C23A) = Uanis(C23B)
Uanis(C32A) = Uanis(C32B)
Uanis(C31B) = Uanis(C31A)
Uanis(C30B) = Uanis(C30A)
Uanis(O3A) = Uanis(O3B)
Uanis(O1A) = Uanis(O1B)
4. Others
 Fixed Sof: O1B(0.35) O3B(0.35) C46A(0.65) H46A(0.65) H46B(0.65) H46C(0.65)
 C48B(0.35) H48A(0.35) H48B(0.35) H48C(0.35) C22A(0.75) C27A(0.75) H27A(0.75)
 C26A(0.75) H26A(0.75) C25A(0.75) H25A(0.75) C24A(0.75) H24A(0.75) C23A(0.75)
 H23A(0.75) C28B(0.65) C29B(0.65) H29B(0.65) C30B(0.65) H30B(0.65) C31B(0.65)
 H31B(0.65) C32B(0.65) H32B(0.65) C33B(0.65) H33B(0.65) C28A(0.35) C29A(0.35)
 H29A(0.35) C30A(0.35) H30A(0.35) C31A(0.35) H31A(0.35) C32A(0.35) H32A(0.35)
 C33A(0.35) H33A(0.35) C22B(0.25) C27B(0.25) H27B(0.25) C26B(0.25) H26B(0.25)
 C25B(0.25) H25B(0.25) C24B(0.25) H24B(0.25) C23B(0.25) H23B(0.25) Cl2A(0.25)
 Cl2B(0.75) O3A(0.65) O1A(0.65) H1B(0.35) H3A(0.65)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C44(H44), C20(H20), C14(H14), C12(H12), C13(H13), C19(H19),
 C11(H11), C35(H35), C17(H17), C36(H36), C39(H39), C15(H15), C18(H18), C42(H42),
  C38(H38), C45(H45), C37(H37), C43(H43), C41(H41), C27A(H27A), C26A(H26A),
 C25A(H25A), C24A(H24A), C23A(H23A), C29B(H29B), C30B(H30B), C31B(H31B),
 C32B(H32B), C33B(H33B), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A),
 C33A(H33A), C27B(H27B), C26B(H26B), C25B(H25B), C24B(H24B), C23B(H23B)
5.b Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A), C28B(C29B,C30B,C31B,C32B,C33B), C28A(C29A,
 C30A,C31A,C32A,C33A), C22B(C27B,C26B,C25B,C24B,C23B)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46A(H46A,H46B,H46C), C48B(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cu2 Cu 0.39811(2) 0.32560(3) 0.27637(2) 0.02531(12) Uani 1 1 d . . . . .
Cu1 Cu 0.44678(2) 0.16946(3) 0.25257(2) 0.02435(12) Uani 1 1 d . . . . .
Cu3 Cu 0.45314(2) 0.48359(3) 0.27237(3) 0.03248(13) Uani 1 1 d . . . . .
Cl1 Cl 0.53051(4) -0.07073(7) 0.45448(6) 0.0420(3) Uani 1 1 d . . . . .
Cl3 Cl 0.27050(4) 0.54349(8) 0.10326(8) 0.0551(3) Uani 1 1 d . . . . .
O1B O 0.4297(7) 0.2375(18) 0.3278(14) 0.0252(18) Uani 0.35 1 d D . P A 2
O2 O 0.40490(9) 0.24909(16) 0.20370(13) 0.0297(6) Uani 1 1 d . . . . .
O3B O 0.5177(6) 0.4609(8) 0.3108(10) 0.0462(16) Uani 0.35 1 d . U P B 2
N6 N 0.38883(10) 0.4823(2) 0.21944(17) 0.0293(7) Uani 1 1 d . . . . .
N5 N 0.36564(10) 0.41076(19) 0.21672(16) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.53446(10) 0.1094(2) 0.32623(16) 0.0284(7) Uani 1 1 d . . . . .
N3 N 0.40042(11) 0.3997(2) 0.35761(17) 0.0302(7) Uani 1 1 d . . . . .
C34 C 0.28869(13) 0.3525(2) 0.1655(2) 0.0311(9) Uani 1 1 d . . . . .
C7 C 0.32283(12) 0.4194(2) 0.1765(2) 0.0288(8) Uani 1 1 d . . . . .
N4 N 0.42930(11) 0.4645(2) 0.36082(17) 0.0329(8) Uani 1 1 d . . . . .
C8 C 0.31957(13) 0.4990(3) 0.1528(2) 0.0348(9) Uani 1 1 d . . . . .
C21 C 0.39254(13) 0.0580(3) 0.3533(2) 0.0334(9) Uani 1 1 d . . . . .
H21 H 0.3979 0.1146 0.3599 0.040 Uiso 1 1 calc R . . . .
C44 C 0.4218(2) 0.7364(3) 0.2298(4) 0.0721(17) Uani 1 1 d . . . . .
H44 H 0.4421 0.7594 0.2689 0.087 Uiso 1 1 calc R . . . .
C20 C 0.34709(14) 0.0277(3) 0.3422(2) 0.0365(10) Uani 1 1 d . . . . .
H20 H 0.3215 0.0640 0.3406 0.044 Uiso 1 1 calc R . . . .
C14 C 0.68308(15) 0.0475(4) 0.3601(2) 0.0552(14) Uani 1 1 d . . . . .
H14 H 0.7020 0.0467 0.3247 0.066 Uiso 1 1 calc R . . . .
C47 C 0.38730(18) 0.2534(3) 0.1304(2) 0.0562(14) Uani 1 1 d . . . . .
H47A H 0.3563 0.2281 0.1202 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.4086 0.2247 0.1047 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.3849 0.3104 0.1156 0.084 Uiso 1 1 calc GR . . . .
C1 C 0.55570(12) 0.0540(2) 0.37284(19) 0.0271(8) Uani 1 1 d . . . . .
C10 C 0.60706(12) 0.0494(2) 0.3930(2) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.52120(13) 0.0077(2) 0.3949(2) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.47838(13) 0.0360(2) 0.3588(2) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.67621(14) 0.0490(3) 0.4817(2) 0.0442(11) Uani 1 1 d . . . . .
H12 H 0.6905 0.0482 0.5299 0.053 Uiso 1 1 calc R . . . .
C13 C 0.70370(15) 0.0493(4) 0.4302(2) 0.0546(14) Uani 1 1 d . . . . .
H13 H 0.7368 0.0507 0.4430 0.066 Uiso 1 1 calc R . . . .
C19 C 0.33895(14) -0.0540(3) 0.3335(2) 0.0402(10) Uani 1 1 d . . . . .
H19 H 0.3078 -0.0741 0.3254 0.048 Uiso 1 1 calc R . . . .
C9 C 0.36151(13) 0.5379(3) 0.1808(2) 0.0333(9) Uani 1 1 d . . . . .
C11 C 0.62813(13) 0.0497(3) 0.4631(2) 0.0344(9) Uani 1 1 d . . . . .
H11 H 0.6094 0.0505 0.4986 0.041 Uiso 1 1 calc R . . . .
C35 C 0.28073(15) 0.3057(3) 0.2213(2) 0.0431(11) Uani 1 1 d . . . . .
H35 H 0.2972 0.3167 0.2674 0.052 Uiso 1 1 calc R . . . .
C17 C 0.42131(14) -0.0770(3) 0.3468(2) 0.0373(10) Uani 1 1 d . . . . .
H17 H 0.4466 -0.1139 0.3483 0.045 Uiso 1 1 calc R . . . .
C16 C 0.43025(13) 0.0052(2) 0.35484(19) 0.0279(8) Uani 1 1 d . . . . .
C40 C 0.37705(14) 0.6226(3) 0.1758(3) 0.0403(10) Uani 1 1 d . . . . .
C36 C 0.24862(18) 0.2421(3) 0.2102(3) 0.0610(14) Uani 1 1 d . . . . .
H36 H 0.2438 0.2092 0.2486 0.073 Uiso 1 1 calc R . . . .
C39 C 0.26360(14) 0.3355(3) 0.0982(2) 0.0416(11) Uani 1 1 d . . . . .
H39 H 0.2687 0.3671 0.0591 0.050 Uiso 1 1 calc R . . . .
C15 C 0.63473(14) 0.0469(3) 0.3414(2) 0.0409(10) Uani 1 1 d . . . . .
H15 H 0.6205 0.0448 0.2931 0.049 Uiso 1 1 calc R . . . .
C18 C 0.37588(15) -0.1064(3) 0.3366(3) 0.0459(11) Uani 1 1 d . . . . .
H18 H 0.3703 -0.1631 0.3317 0.055 Uiso 1 1 calc R . . . .
C42 C 0.3801(2) 0.7472(4) 0.1119(4) 0.0722(17) Uani 1 1 d . . . . .
H42 H 0.3711 0.7781 0.0701 0.087 Uiso 1 1 calc R . . . .
C38 C 0.23142(16) 0.2727(3) 0.0886(3) 0.0539(13) Uani 1 1 d . . . . .
H38 H 0.2144 0.2616 0.0428 0.065 Uiso 1 1 calc R . . . .
C45 C 0.40561(19) 0.6572(3) 0.2334(3) 0.0539(13) Uani 1 1 d . . . . .
H45 H 0.4142 0.6268 0.2755 0.065 Uiso 1 1 calc R . . . .
C37 C 0.22388(17) 0.2265(3) 0.1441(3) 0.0601(15) Uani 1 1 d . . . . .
H37 H 0.2016 0.1838 0.1370 0.072 Uiso 1 1 calc R . . . .
C43 C 0.4083(2) 0.7816(3) 0.1693(4) 0.0728(18) Uani 1 1 d . . . . .
H43 H 0.4184 0.8362 0.1673 0.087 Uiso 1 1 calc R . . . .
C41 C 0.36475(17) 0.6681(3) 0.1148(3) 0.0577(14) Uani 1 1 d . . . . .
H41 H 0.3457 0.6446 0.0747 0.069 Uiso 1 1 calc R . . . .
C46A C 0.4672(3) 0.2488(5) 0.3911(4) 0.060(2) Uani 0.65 1 d . U P A 1
H46A H 0.4998 0.2582 0.3862 0.090 Uiso 0.65 1 calc GR . P A 1
H46B H 0.4649 0.1974 0.4158 0.090 Uiso 0.65 1 calc GR . P A 1
H46C H 0.4567 0.2934 0.4181 0.090 Uiso 0.65 1 calc GR . P A 1
N1 N 0.48738(10) 0.09823(19) 0.31813(16) 0.0275(7) Uani 1 1 d . . . . .
C48B C 0.5381(5) 0.4287(11) 0.3772(7) 0.062(4) Uani 0.35 1 d . U P B 2
H48A H 0.5184 0.4422 0.4119 0.092 Uiso 0.35 1 calc GR . P B 2
H48B H 0.5693 0.4521 0.3920 0.092 Uiso 0.35 1 calc GR . P B 2
H48C H 0.5406 0.3696 0.3737 0.092 Uiso 0.35 1 calc GR . P B 2
C22A C 0.33043(10) 0.3607(2) 0.4063(2) 0.0338(13) Uani 0.75 1 d . . P C 1
C27A C 0.33771(11) 0.2775(2) 0.4130(2) 0.0405(13) Uani 0.75 1 d G . P C 1
H27A H 0.3683 0.2558 0.4156 0.049 Uiso 0.75 1 calc R . P C 1
C26A C 0.30025(15) 0.22587(18) 0.4159(3) 0.0583(18) Uani 0.75 1 d G . P C 1
H26A H 0.3052 0.1690 0.4205 0.070 Uiso 0.75 1 calc R . P C 1
C25A C 0.25552(13) 0.2575(3) 0.4121(3) 0.073(2) Uani 0.75 1 d G . P C 1
H25A H 0.2299 0.2222 0.4141 0.088 Uiso 0.75 1 calc R . P C 1
C24A C 0.24825(10) 0.3408(3) 0.4054(3) 0.065(2) Uani 0.75 1 d G . P C 1
H24A H 0.2177 0.3624 0.4028 0.078 Uiso 0.75 1 calc R . P C 1
C23A C 0.28571(13) 0.39238(19) 0.4025(2) 0.0503(16) Uani 0.75 1 d G . P C 1
H23A H 0.2807 0.4493 0.3979 0.060 Uiso 0.75 1 calc R . P C 1
C28B C 0.45118(17) 0.5893(3) 0.4283(3) 0.0366(19) Uani 0.65 1 d . . P D 2
C29B C 0.43193(16) 0.6658(3) 0.4335(4) 0.059(2) Uani 0.65 1 d G . P D 2
H29B H 0.3989 0.6723 0.4263 0.071 Uiso 0.65 1 calc R . P D 2
C30B C 0.4610(2) 0.7328(3) 0.4494(4) 0.084(3) Uani 0.65 1 d G U P D 2
H30B H 0.4478 0.7851 0.4530 0.101 Uiso 0.65 1 calc R . P D 2
C31B C 0.5092(2) 0.7233(3) 0.4600(5) 0.126(4) Uani 0.65 1 d G U P D 2
H31B H 0.5291 0.7691 0.4708 0.152 Uiso 0.65 1 calc R . P D 2
C32B C 0.52849(15) 0.6468(4) 0.4548(4) 0.084(3) Uani 0.65 1 d G U P D 2
H32B H 0.5615 0.6403 0.4620 0.101 Uiso 0.65 1 calc R . P D 2
C33B C 0.49946(18) 0.5798(3) 0.4389(3) 0.0510(19) Uani 0.65 1 d G . P D 2
H33B H 0.5126 0.5275 0.4353 0.061 Uiso 0.65 1 calc R . P D 2
C28A C 0.4286(4) 0.6017(5) 0.4228(6) 0.044(4) Uani 0.35 1 d . . P D 1
C29A C 0.3975(3) 0.6567(6) 0.4438(6) 0.052(4) Uani 0.35 1 d G . P D 1
H29A H 0.3670 0.6395 0.4485 0.062 Uiso 0.35 1 calc R . P D 1
C30A C 0.4110(4) 0.7368(5) 0.4579(7) 0.084(3) Uani 0.35 1 d G . P D 1
H30A H 0.3897 0.7744 0.4723 0.101 Uiso 0.35 1 calc R . P D 1
C31A C 0.4556(5) 0.7620(6) 0.4511(9) 0.126(4) Uani 0.35 1 d G . P D 1
H31A H 0.4648 0.8167 0.4607 0.152 Uiso 0.35 1 calc R . P D 1
C32A C 0.4867(4) 0.7070(8) 0.4301(8) 0.084(3) Uani 0.35 1 d G . P D 1
H32A H 0.5172 0.7242 0.4254 0.101 Uiso 0.35 1 calc R . P D 1
C33A C 0.4732(4) 0.6269(7) 0.4159(6) 0.066(5) Uani 0.35 1 d G . P D 1
H33A H 0.4945 0.5893 0.4016 0.080 Uiso 0.35 1 calc R . P D 1
C22B C 0.3487(4) 0.3215(6) 0.4243(6) 0.0338(13) Uani 0.25 1 d . . P C 2
C27B C 0.3711(3) 0.2487(7) 0.4454(7) 0.0405(13) Uani 0.25 1 d G . P C 2
H27B H 0.4040 0.2441 0.4486 0.049 Uiso 0.25 1 calc R . P C 2
C26B C 0.3453(4) 0.1826(6) 0.4618(7) 0.0583(18) Uani 0.25 1 d G . P C 2
H26B H 0.3606 0.1328 0.4762 0.070 Uiso 0.25 1 calc R . P C 2
C25B C 0.2972(4) 0.1892(7) 0.4571(9) 0.073(2) Uani 0.25 1 d G . P C 2
H25B H 0.2796 0.1440 0.4683 0.088 Uiso 0.25 1 calc R . P C 2
C24B C 0.2748(3) 0.2620(9) 0.4361(9) 0.065(2) Uani 0.25 1 d G . P C 2
H24B H 0.2419 0.2666 0.4329 0.078 Uiso 0.25 1 calc R . P C 2
C23B C 0.3006(4) 0.3282(7) 0.4197(7) 0.0503(16) Uani 0.25 1 d G . P C 2
H23B H 0.2853 0.3779 0.4053 0.060 Uiso 0.25 1 calc R . P C 2
Cl2A Cl 0.3547(3) 0.4960(4) 0.5127(3) 0.0526(16) Uani 0.25 1 d D . P E 1
C6 C 0.41838(16) 0.5180(3) 0.4083(2) 0.0374(10) Uani 1 1 d . . . . .
C5 C 0.38128(15) 0.4862(3) 0.4350(2) 0.0435(11) Uani 1 1 d D . . . .
C4 C 0.37063(15) 0.4128(3) 0.4023(2) 0.0412(11) Uani 1 1 d . . . . .
Cl2B Cl 0.35609(10) 0.53550(14) 0.49751(14) 0.0607(6) Uani 0.75 1 d D . P E 2
O3A O 0.5182(3) 0.4950(4) 0.3072(5) 0.0462(16) Uani 0.65 1 d D . P B 1
O1A O 0.4393(3) 0.2454(9) 0.3250(7) 0.0252(18) Uani 0.65 1 d . U P A 1
H1B H 0.448(2) 0.253(5) 0.364(2) 0.030 Uiso 0.35 1 d DR . P F 2
H3A H 0.5295(19) 0.482(4) 0.3488(10) 0.030 Uiso 0.65 1 d DR . P G 1


_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
Cu2 Cu1 3.0094(6) . ?
Cu2 O1B 1.90(3) . ?
Cu2 O2 1.923(2) . ?
Cu2 N5 1.949(3) . ?
Cu2 N3 1.980(3) . ?
Cu2 O1A 1.912(14) . ?
Cu1 O1B 1.97(3) . ?
Cu1 O2 1.919(2) . ?
Cu1 N2 1.972(3) 2_655 ?
Cu1 N1 1.959(3) . ?
Cu1 O1A 1.918(14) . ?
Cu3 Cu3 3.0003(9) 2_655 ?
Cu3 O3B 1.982(19) 2_655 ?
Cu3 O3B 1.926(18) . ?
Cu3 N6 1.964(3) . ?
Cu3 N4 1.980(3) . ?
Cu3 O3A 1.900(9) . ?
Cl1 C2 1.719(4) . ?
Cl3 C8 1.732(4) . ?
O1B H1B 0.8400(11) . ?
O2 C47 1.419(5) . ?
O3B Cu3 1.982(19) 2_655 ?
O3B C48B 1.42(2) . ?
N6 N5 1.353(4) . ?
N6 C9 1.348(5) . ?
N5 C7 1.351(5) . ?
N2 Cu1 1.972(3) 2_655 ?
N2 C1 1.351(5) . ?
N2 N1 1.362(4) . ?
N3 N4 1.351(5) . ?
N3 C4 1.345(5) . ?
C34 C7 1.473(6) . ?
C34 C35 1.379(6) . ?
C34 C39 1.401(6) . ?
C7 C8 1.386(6) . ?
N4 C6 1.351(5) . ?
C8 C9 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(5) . ?
C21 C16 1.395(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(7) . ?
C44 C43 1.382(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(6) . ?
C14 C15 1.387(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C1 C10 1.475(5) . ?
C1 C2 1.386(5) . ?
C10 C11 1.383(5) . ?
C10 C15 1.389(6) . ?
C2 C3 1.395(5) . ?
C3 C16 1.477(5) . ?
C3 N1 1.344(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C12 C11 1.379(6) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.370(6) . ?
C9 C40 1.473(6) . ?
C11 H11 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(6) . ?
C17 C18 1.386(6) . ?
C40 C45 1.388(7) . ?
C40 C41 1.388(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(7) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(9) . ?
C42 C41 1.382(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.363(8) . ?
C45 H45 0.9500 . ?
C37 H37 0.9500 . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46A O1A 1.388(14) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C22A C27A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A C4 1.462(5) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C28B C6 1.518(6) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C28A C6 1.427(9) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C22B C27B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B C4 1.716(10) . ?
C27B H27B 0.9500 . ?
C27B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
Cl2A C5 1.812(6) . ?
C6 C5 1.378(6) . ?
C5 C4 1.374(6) . ?
C5 Cl2B 1.723(4) . ?
O3A Cu3 1.884(9) 2_655 ?
O3A H3A 0.8401(11) . ?

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
O1B Cu2 Cu1 39.7(8) . . ?
O1B Cu2 O2 77.2(8) . . ?
O1B Cu2 N5 175.3(8) . . ?
O1B Cu2 N3 96.4(8) . . ?
O2 Cu2 Cu1 38.39(7) . . ?
O2 Cu2 N5 98.15(12) . . ?
O2 Cu2 N3 171.69(12) . . ?
N5 Cu2 Cu1 135.71(9) . . ?
N5 Cu2 N3 88.24(13) . . ?
N3 Cu2 Cu1 134.24(10) . . ?
O1A Cu2 Cu1 38.3(4) . . ?
O1A Cu2 O2 76.7(4) . . ?
O1A Cu2 N5 169.1(3) . . ?
O1A Cu2 N3 96.1(4) . . ?
O1B Cu1 Cu2 38.1(8) . . ?
O1B Cu1 N2 175.4(8) . 2_655 ?
O2 Cu1 Cu2 38.48(7) . . ?
O2 Cu1 O1B 75.7(8) . . ?
O2 Cu1 N2 101.60(12) . 2_655 ?
O2 Cu1 N1 169.45(12) . . ?
N2 Cu1 Cu2 138.46(9) 2_655 . ?
N1 Cu1 Cu2 131.15(10) . . ?
N1 Cu1 O1B 93.8(8) . . ?
N1 Cu1 N2 88.94(13) . 2_655 ?
O1A Cu1 Cu2 38.1(4) . . ?
O1A Cu1 O2 76.6(4) . . ?
O1A Cu1 N2 166.7(3) . 2_655 ?
O1A Cu1 N1 93.0(4) . . ?
O3B Cu3 Cu3 40.6(6) . 2_655 ?
O3B Cu3 Cu3 39.2(5) 2_655 2_655 ?
O3B Cu3 O3B 75.4(9) . 2_655 ?
O3B Cu3 N6 165.7(5) . . ?
O3B Cu3 N4 95.9(6) . . ?
N6 Cu3 Cu3 132.70(10) . 2_655 ?
N6 Cu3 O3B 94.6(5) . 2_655 ?
N6 Cu3 N4 90.05(13) . . ?
N4 Cu3 Cu3 136.36(10) . 2_655 ?
N4 Cu3 O3B 159.4(4) . 2_655 ?
O3A Cu3 Cu3 37.4(3) . 2_655 ?
O3A Cu3 N6 168.5(3) . . ?
O3A Cu3 N4 100.9(3) . . ?
Cu2 O1B Cu1 102.1(12) . . ?
Cu2 O1B H1B 112(6) . . ?
Cu1 O1B H1B 126(6) . . ?
Cu1 O2 Cu2 103.13(11) . . ?
C47 O2 Cu2 129.1(3) . . ?
C47 O2 Cu1 127.5(3) . . ?
Cu3 O3B Cu3 100.3(8) . 2_655 ?
C48B O3B Cu3 130.1(13) . . ?
C48B O3B Cu3 129.4(13) . 2_655 ?
N5 N6 Cu3 116.8(2) . . ?
C9 N6 Cu3 133.8(3) . . ?
C9 N6 N5 109.3(3) . . ?
N6 N5 Cu2 114.7(2) . . ?
C7 N5 Cu2 135.6(3) . . ?
C7 N5 N6 109.3(3) . . ?
C1 N2 Cu1 134.2(3) . 2_655 ?
C1 N2 N1 108.4(3) . . ?
N1 N2 Cu1 112.9(2) . 2_655 ?
N4 N3 Cu2 117.1(2) . . ?
C4 N3 Cu2 132.3(3) . . ?
C4 N3 N4 108.1(3) . . ?
C35 C34 C7 120.6(4) . . ?
C35 C34 C39 118.8(4) . . ?
C39 C34 C7 120.6(4) . . ?
N5 C7 C34 122.1(3) . . ?
N5 C7 C8 107.0(3) . . ?
C8 C7 C34 130.9(3) . . ?
N3 N4 Cu3 113.3(2) . . ?
C6 N4 Cu3 130.0(3) . . ?
C6 N4 N3 109.1(3) . . ?
C7 C8 Cl3 125.7(3) . . ?
C7 C8 C9 107.6(3) . . ?
C9 C8 Cl3 126.5(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.0(4) . . ?
C16 C21 H21 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C1 C10 122.1(3) . . ?
N2 C1 C2 107.9(3) . . ?
C2 C1 C10 130.0(3) . . ?
C11 C10 C1 120.6(3) . . ?
C11 C10 C15 119.4(4) . . ?
C15 C10 C1 120.0(3) . . ?
C1 C2 Cl1 125.7(3) . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 Cl1 127.4(3) . . ?
C2 C3 C16 131.5(3) . . ?
N1 C3 C2 107.4(3) . . ?
N1 C3 C16 120.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
N6 C9 C8 106.8(4) . . ?
N6 C9 C40 121.5(4) . . ?
C8 C9 C40 131.6(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C21 C16 C3 121.3(4) . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 C3 120.0(4) . . ?
C45 C40 C9 118.8(4) . . ?
C45 C40 C41 119.1(4) . . ?
C41 C40 C9 122.1(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.3(6) . . ?
C41 C42 H42 119.8 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C44 C45 H45 119.9 . . ?
C40 C45 C44 120.3(5) . . ?
C40 C45 H45 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(6) . . ?
C42 C41 H41 119.8 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
O1A C46A H46A 109.5 . . ?
O1A C46A H46B 109.5 . . ?
O1A C46A H46C 109.5 . . ?
N2 N1 Cu1 118.0(2) . . ?
C3 N1 Cu1 132.6(2) . . ?
C3 N1 N2 109.4(3) . . ?
O3B C48B H48A 109.5 . . ?
O3B C48B H48B 109.5 . . ?
O3B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C27A C22A C23A 120.0 . . ?
C27A C22A C4 118.3(3) . . ?
C23A C22A C4 121.7(3) . . ?
C22A C27A H27A 120.0 . . ?
C22A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B C6 118.5(4) . . ?
C33B C28B C6 121.5(4) . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C6 124.3(7) . . ?
C33A C28A C6 115.7(7) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C27B C22B C23B 120.0 . . ?
C27B C22B C4 130.9(7) . . ?
C23B C22B C4 109.1(7) . . ?
C22B C27B H27B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
N4 C6 C28B 117.7(4) . . ?
N4 C6 C28A 134.3(6) . . ?
N4 C6 C5 107.5(4) . . ?
C5 C6 C28B 134.1(4) . . ?
C5 C6 C28A 116.3(6) . . ?
C6 C5 Cl2A 138.8(4) . . ?
C6 C5 Cl2B 122.8(4) . . ?
C4 C5 Cl2A 111.4(4) . . ?
C4 C5 C6 106.8(3) . . ?
C4 C5 Cl2B 130.4(4) . . ?
N3 C4 C22A 123.5(4) . . ?
N3 C4 C22B 109.2(5) . . ?
N3 C4 C5 108.5(4) . . ?
C5 C4 C22A 127.5(4) . . ?
C5 C4 C22B 136.1(5) . . ?
Cu3 O3A Cu3 104.9(4) 2_655 . ?
Cu3 O3A H3A 127(4) 2_655 . ?
Cu3 O3A H3A 121(4) . . ?
Cu2 O1A Cu1 103.6(6) . . ?
C46A O1A Cu2 129.5(10) . . ?
C46A O1A Cu1 125.0(9) . . ?

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
Cu2 N5 C7 C34 -4.8(6) . . . . ?
Cu2 N5 C7 C8 173.8(3) . . . . ?
Cu2 N3 N4 Cu3 12.3(3) . . . . ?
Cu2 N3 N4 C6 165.2(3) . . . . ?
Cu2 N3 C4 C22A 10.9(7) . . . . ?
Cu2 N3 C4 C22B 41.1(7) . . . . ?
Cu2 N3 C4 C5 -161.8(3) . . . . ?
Cu1 N2 C1 C10 26.0(6) 2_655 . . . ?
Cu1 N2 C1 C2 -154.1(3) 2_655 . . . ?
Cu1 N2 N1 Cu1 -19.8(3) 2_655 . . . ?
Cu1 N2 N1 C3 159.3(3) 2_655 . . . ?
Cu3 N6 N5 Cu2 7.5(3) . . . . ?
Cu3 N6 N5 C7 -177.8(2) . . . . ?
Cu3 N6 C9 C8 176.7(3) . . . . ?
Cu3 N6 C9 C40 -5.0(6) . . . . ?
Cu3 N4 C6 C28B -42.1(5) . . . . ?
Cu3 N4 C6 C28A -16.5(9) . . . . ?
Cu3 N4 C6 C5 146.2(3) . . . . ?
Cl1 C2 C3 C16 -6.3(7) . . . . ?
Cl1 C2 C3 N1 179.6(3) . . . . ?
Cl3 C8 C9 N6 175.8(3) . . . . ?
Cl3 C8 C9 C40 -2.2(7) . . . . ?
N6 Cu3 O3A Cu3 -33.1(13) . . . 2_655 ?
N6 N5 C7 C34 -178.0(3) . . . . ?
N6 N5 C7 C8 0.7(4) . . . . ?
N6 C9 C40 C45 -33.1(6) . . . . ?
N6 C9 C40 C41 145.7(4) . . . . ?
N5 N6 C9 C8 -0.2(4) . . . . ?
N5 N6 C9 C40 178.1(3) . . . . ?
N5 C7 C8 Cl3 -176.1(3) . . . . ?
N5 C7 C8 C9 -0.8(4) . . . . ?
N2 C1 C10 C11 128.0(4) . . . . ?
N2 C1 C10 C15 -50.2(6) . . . . ?
N2 C1 C2 Cl1 -179.8(3) . . . . ?
N2 C1 C2 C3 1.2(4) . . . . ?
N3 N4 C6 C28B 171.0(4) . . . . ?
N3 N4 C6 C28A -163.3(7) . . . . ?
N3 N4 C6 C5 -0.6(5) . . . . ?
C34 C7 C8 Cl3 2.4(7) . . . . ?
C34 C7 C8 C9 177.7(4) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
C34 C39 C38 C37 -0.3(7) . . . . ?
C7 C34 C35 C36 -179.5(4) . . . . ?
C7 C34 C39 C38 -179.6(4) . . . . ?
C7 C8 C9 N6 0.6(5) . . . . ?
C7 C8 C9 C40 -177.5(4) . . . . ?
N4 Cu3 O3A Cu3 164.3(2) . . . 2_655 ?
N4 N3 C4 C22A 171.8(4) . . . . ?
N4 N3 C4 C22B -158.0(5) . . . . ?
N4 N3 C4 C5 -0.9(5) . . . . ?
N4 C6 C5 Cl2A 157.6(6) . . . . ?
N4 C6 C5 C4 0.1(5) . . . . ?
N4 C6 C5 Cl2B -179.9(3) . . . . ?
C8 C9 C40 C45 144.7(5) . . . . ?
C8 C9 C40 C41 -36.5(7) . . . . ?
C21 C20 C19 C18 0.7(7) . . . . ?
C20 C21 C16 C3 173.2(4) . . . . ?
C20 C21 C16 C17 -1.6(6) . . . . ?
C20 C19 C18 C17 -1.5(7) . . . . ?
C1 N2 N1 Cu1 -179.5(2) . . . . ?
C1 N2 N1 C3 -0.3(4) . . . . ?
C1 C10 C11 C12 -177.1(4) . . . . ?
C1 C10 C15 C14 176.1(4) . . . . ?
C1 C2 C3 C16 172.7(4) . . . . ?
C1 C2 C3 N1 -1.4(4) . . . . ?
C10 C1 C2 Cl1 0.1(6) . . . . ?
C10 C1 C2 C3 -178.9(4) . . . . ?
C2 C1 C10 C11 -51.8(6) . . . . ?
C2 C1 C10 C15 130.0(5) . . . . ?
C2 C3 C16 C21 141.7(4) . . . . ?
C2 C3 C16 C17 -43.5(6) . . . . ?
C2 C3 N1 Cu1 -180.0(3) . . . . ?
C2 C3 N1 N2 1.1(4) . . . . ?
C13 C14 C15 C10 1.0(8) . . . . ?
C13 C12 C11 C10 1.1(7) . . . . ?
C9 N6 N5 Cu2 -175.0(2) . . . . ?
C9 N6 N5 C7 -0.3(4) . . . . ?
C9 C40 C45 C44 178.5(4) . . . . ?
C9 C40 C41 C42 -179.8(5) . . . . ?
C11 C10 C15 C14 -2.2(7) . . . . ?
C11 C12 C13 C14 -2.3(9) . . . . ?
C35 C34 C7 N5 45.3(5) . . . . ?
C35 C34 C7 C8 -133.0(5) . . . . ?
C35 C34 C39 C38 0.2(6) . . . . ?
C35 C36 C37 C38 1.2(8) . . . . ?
C16 C21 C20 C19 0.8(6) . . . . ?
C16 C3 N1 Cu1 5.2(6) . . . . ?
C16 C3 N1 N2 -173.8(3) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C39 C34 C7 N5 -134.9(4) . . . . ?
C39 C34 C7 C8 46.8(6) . . . . ?
C39 C34 C35 C36 0.7(7) . . . . ?
C39 C38 C37 C36 -0.4(8) . . . . ?
C15 C14 C13 C12 1.2(9) . . . . ?
C15 C10 C11 C12 1.1(7) . . . . ?
C18 C17 C16 C21 0.8(6) . . . . ?
C18 C17 C16 C3 -174.1(4) . . . . ?
C45 C44 C43 C42 -2.1(9) . . . . ?
C45 C40 C41 C42 -1.1(8) . . . . ?
C43 C44 C45 C40 1.8(9) . . . . ?
C43 C42 C41 C40 0.8(9) . . . . ?
C41 C40 C45 C44 -0.3(7) . . . . ?
C41 C42 C43 C44 0.8(10) . . . . ?
N1 N2 C1 C10 179.6(3) . . . . ?
N1 N2 C1 C2 -0.6(4) . . . . ?
N1 C3 C16 C21 -44.8(5) . . . . ?
N1 C3 C16 C17 129.9(4) . . . . ?
C22A C27A C26A C25A 0.0 . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C27A C22A C4 N3 50.8(5) . . . . ?
C27A C22A C4 C5 -137.9(5) . . . . ?
C27A C26A C25A C24A 0.0 . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C23A C22A C4 N3 -128.2(4) . . . . ?
C23A C22A C4 C5 43.0(6) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C28B C6 C5 C4 -169.6(5) . . . . ?
C28B C6 C5 Cl2B 10.5(8) . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C28B C6 N4 136.7(4) . . . . ?
C29B C28B C6 C5 -54.5(7) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C33B C28B C6 N4 -41.1(6) . . . . ?
C33B C28B C6 C5 127.7(6) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C6 C5 Cl2A -36.1(9) . . . . ?
C28A C6 C5 C4 166.3(6) . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C28A C6 N4 143.3(7) . . . . ?
C29A C28A C6 C5 -18.3(10) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C33A C28A C6 N4 -37.9(10) . . . . ?
C33A C28A C6 C5 160.6(6) . . . . ?
C22B C27B C26B C25B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C27B C22B C4 N3 47.1(10) . . . . ?
C27B C22B C4 C5 -100.8(10) . . . . ?
C27B C26B C25B C24B 0.0 . . . . ?
C26B C25B C24B C23B 0.0 . . . . ?
C25B C24B C23B C22B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C23B C22B C4 N3 -133.9(6) . . . . ?
C23B C22B C4 C5 78.2(9) . . . . ?
Cl2A C5 C4 N3 -163.8(4) . . . . ?
Cl2A C5 C4 C22A 23.9(7) . . . . ?
C6 C28B C29B C30B -177.8(6) . . . . ?
C6 C28B C33B C32B 177.8(6) . . . . ?
C6 C28A C29A C30A 178.8(11) . . . . ?
C6 C28A C33A C32A -178.9(10) . . . . ?
C6 C5 C4 N3 0.5(5) . . . . ?
C6 C5 C4 C22A -171.8(4) . . . . ?
C6 C5 C4 C22B 148.6(7) . . . . ?
C4 N3 N4 Cu3 -151.9(3) . . . . ?
C4 N3 N4 C6 1.0(4) . . . . ?
C4 C22A C27A C26A -179.1(4) . . . . ?
C4 C22A C23A C24A 179.0(4) . . . . ?
C4 C22B C27B C26B 178.9(11) . . . . ?
C4 C22B C23B C24B -179.1(9) . . . . ?
Cl2B C5 C4 N3 -179.5(4) . . . . ?
Cl2B C5 C4 C22B -31.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_[CuIIpz(OMe)]6+H2O+96H
_database_code_depnum_ccdc_archive 'CCDC 1821684'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H70 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C92 H70 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2033.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     cu6cl6+h2o+96H
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'

_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                   29.0392(8)
_cell_length_b                   16.3390(8)
_cell_length_c                   19.2980(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.387(3)
_cell_angle_gamma                90
_cell_volume                     9006.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7213
_cell_measurement_temperature    120(4)
_cell_measurement_theta_max      28.4460
_cell_measurement_theta_min      3.3380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16616
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  75.00   1.00   87.50    --   18.94  57.00 -90.00   67
  2  ω     -2.00  81.00   1.00   87.50    --   18.94  19.00-120.00   83
  3  ω     -8.00  32.00   1.00   87.50    --   18.94 -99.00  60.00   40
  4  ω    -90.00 -53.00   1.00   87.50    --  -19.25-178.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064678000
_diffrn_orient_matrix_UB_12      0.0299296000
_diffrn_orient_matrix_UB_13      0.0231017000
_diffrn_orient_matrix_UB_21      -0.0239514000
_diffrn_orient_matrix_UB_22      -0.0095014000
_diffrn_orient_matrix_UB_23      -0.0119458000
_diffrn_orient_matrix_UB_31      0.0011443000
_diffrn_orient_matrix_UB_32      -0.0299441000
_diffrn_orient_matrix_UB_33      0.0268513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6539
_reflns_number_total             7907
_reflns_odcompleteness_completeness 99.67
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+179.1290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H46C_$1-H31
 2 with sigma of 0.02
 H31-H46B_$1
 2.1 with sigma of 0.02
 H46B_$1-H31
 2.1 with sigma of 0.005
 O1-C46A
 1.42 with sigma of 0.01
 C46A-Cu1 \\sim C46A-Cu2
 with sigma of 0.02
3. Rigid bond restraints
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu3, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C28 \\sim C29: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Cu3 \\sim O3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: H1(0.75) C46A(0.25) H46A(0.25) H46B(0.25) H46C(0.25) H2(0.25)
 C47A(0.75) H47A(0.75) H47B(0.75) H47C(0.75)
6.a Riding coordinates:
 O3(H3), O1(H1), O2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C11(H11), C19(H19), C24(H24), C37(H37), C12(H12),
 C21(H21), C13(H13), C36(H36), C35(H35), C23(H23), C20(H20), C39(H39), C15(H15),
  C44(H44), C14(H14), C41(H41), C27(H27), C43(H43), C38(H38), C42(H42),
 C45(H45), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
6.c Fitted hexagon refined as free rotating group:
 C28(C29,C30,C31,C32,C33)
6.d Idealised Me refined as rotating group:
 C46A(H46A,H46B,H46C), C47A(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cu2 Cu 0.39787(2) 0.33029(3) 0.27748(2) 0.02592(11) Uani 1 1 d D . . . .
Cu1 Cu 0.44662(2) 0.17413(3) 0.25324(2) 0.02563(11) Uani 1 1 d D . . . .
Cu3 Cu 0.45336(2) 0.49078(3) 0.27302(2) 0.03166(12) Uani 1 1 d . U . . .
Cl1 Cl 0.53185(3) -0.06843(7) 0.45410(5) 0.0421(3) Uani 1 1 d . . . . .
Cl3 Cl 0.27074(3) 0.54749(7) 0.10096(6) 0.0505(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35933(5) 0.53531(10) 0.50432(7) 0.0769(4) Uani 1 1 d . . . . .
N0AA N 0.53469(9) 0.1138(2) 0.32586(15) 0.0281(8) Uani 1 1 d . . . . .
N1AA N 0.48760(9) 0.10224(19) 0.31898(15) 0.0268(8) Uani 1 1 d . . . . .
N6 N 0.38876(9) 0.48794(19) 0.22065(15) 0.0271(8) Uani 1 1 d . . . . .
N5 N 0.36563(10) 0.41627(19) 0.21789(15) 0.0282(8) Uani 1 1 d . . . . .
N4 N 0.43064(10) 0.4700(2) 0.36215(15) 0.0310(8) Uani 1 1 d . . . . .
N2AA N 0.40102(10) 0.4060(2) 0.35877(15) 0.0303(8) Uani 1 1 d . . . . .
C2 C 0.52205(12) 0.0113(2) 0.39499(18) 0.0283(9) Uani 1 1 d . . . . .
C1 C 0.55620(12) 0.0579(2) 0.37248(18) 0.0273(9) Uani 1 1 d . . . . .
C18 C 0.34739(12) 0.0296(3) 0.3437(2) 0.0365(11) Uani 1 1 d . . . . .
H18 H 0.3216 0.0658 0.3416 0.044 Uiso 1 1 calc R . . . .
C17 C 0.39299(12) 0.0607(3) 0.35443(19) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.3981 0.1179 0.3603 0.041 Uiso 1 1 calc R . . . .
C34 C 0.28864(12) 0.3562(2) 0.16591(19) 0.0312(10) Uani 1 1 d . . . . .
C10 C 0.60770(12) 0.0538(2) 0.39187(19) 0.0319(10) Uani 1 1 d . . . . .
C7 C 0.32308(11) 0.4246(2) 0.17692(18) 0.0290(9) Uani 1 1 d . . . . .
C11 C 0.62893(13) 0.0520(3) 0.4622(2) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.6102 0.0507 0.4978 0.043 Uiso 1 1 calc R . . . .
C3 C 0.47915(12) 0.0401(2) 0.36012(19) 0.0286(9) Uani 1 1 d . . . . .
C8 C 0.31966(11) 0.5037(2) 0.1523(2) 0.0312(10) Uani 1 1 d . . . . .
C6 C 0.42084(14) 0.5240(3) 0.41091(19) 0.0354(10) Uani 1 1 d . . . . .
C9 C 0.36120(12) 0.5425(2) 0.18103(19) 0.0308(9) Uani 1 1 d . . . . .
C40 C 0.37691(12) 0.6286(3) 0.1764(2) 0.0370(10) Uani 1 1 d . . . . .
C5 C 0.38362(14) 0.4930(3) 0.4372(2) 0.0398(11) Uani 1 1 d . . . . .
C16 C 0.43093(11) 0.0082(2) 0.35645(18) 0.0279(9) Uani 1 1 d . . . . .
C19 C 0.34001(13) -0.0525(3) 0.3364(2) 0.0426(12) Uani 1 1 d . . . . .
H19 H 0.3090 -0.0733 0.3290 0.051 Uiso 1 1 calc R . . . .
C24 C 0.30136(19) 0.2297(4) 0.4186(3) 0.0718(17) Uani 1 1 d . . . . .
H24 H 0.3060 0.1723 0.4226 0.086 Uiso 1 1 calc R . . . .
C37 C 0.22383(15) 0.2294(3) 0.1448(3) 0.0555(14) Uani 1 1 d . . . . .
H37 H 0.2016 0.1861 0.1380 0.067 Uiso 1 1 calc R . . . .
C12 C 0.67732(13) 0.0521(3) 0.4807(2) 0.0467(13) Uani 1 1 d . . . . .
H12 H 0.6917 0.0505 0.5290 0.056 Uiso 1 1 calc R . . . .
C4 C 0.37178(13) 0.4193(3) 0.40384(19) 0.0375(11) Uani 1 1 d . . . . .
C22 C 0.33250(15) 0.3646(3) 0.4083(2) 0.0489(12) Uani 1 1 d . . . . .
C21 C 0.42227(13) -0.0748(3) 0.3492(2) 0.0379(11) Uani 1 1 d . . . . .
H21 H 0.4479 -0.1114 0.3509 0.045 Uiso 1 1 calc R . . . .
C13 C 0.70487(14) 0.0545(3) 0.4293(2) 0.0529(14) Uani 1 1 d . . . . .
H13 H 0.7380 0.0566 0.4420 0.063 Uiso 1 1 calc R . . . .
C36 C 0.23216(15) 0.2735(3) 0.0892(3) 0.0529(14) Uani 1 1 d . . . . .
H36 H 0.2157 0.2612 0.0432 0.063 Uiso 1 1 calc R . . . .
C35 C 0.26488(13) 0.3371(3) 0.0987(2) 0.0420(12) Uani 1 1 d . . . . .
H35 H 0.2709 0.3673 0.0592 0.050 Uiso 1 1 calc R . . . .
C23 C 0.33956(17) 0.2824(3) 0.4153(2) 0.0537(13) Uani 1 1 d . . . . .
H23 H 0.3701 0.2604 0.4181 0.064 Uiso 1 1 calc R . . . .
C20 C 0.37725(14) -0.1058(3) 0.3396(2) 0.0447(12) Uani 1 1 d . . . . .
H20 H 0.3720 -0.1631 0.3353 0.054 Uiso 1 1 calc R . . . .
C39 C 0.27968(14) 0.3104(3) 0.2220(2) 0.0436(12) Uani 1 1 d . . . . .
H39 H 0.2957 0.3222 0.2683 0.052 Uiso 1 1 calc R . . . .
C15 C 0.63563(13) 0.0524(3) 0.3405(2) 0.0418(12) Uani 1 1 d . . . . .
H15 H 0.6215 0.0504 0.2921 0.050 Uiso 1 1 calc R . . . .
C44 C 0.4219(2) 0.7435(3) 0.2296(3) 0.0712(17) Uani 1 1 d . . . . .
H44 H 0.4419 0.7670 0.2689 0.085 Uiso 1 1 calc R . . . .
C14 C 0.68381(14) 0.0540(3) 0.3594(2) 0.0532(14) Uani 1 1 d . . . . .
H14 H 0.7026 0.0546 0.3239 0.064 Uiso 1 1 calc R . . . .
C41 C 0.36525(15) 0.6747(3) 0.1145(3) 0.0515(13) Uani 1 1 d . . . . .
H41 H 0.3461 0.6512 0.0743 0.062 Uiso 1 1 calc R . . . .
C27 C 0.28757(15) 0.3958(4) 0.4055(3) 0.0642(15) Uani 1 1 d . . . . .
H27 H 0.2828 0.4533 0.4016 0.077 Uiso 1 1 calc R . . . .
C43 C 0.4091(2) 0.7883(3) 0.1688(3) 0.0719(17) Uani 1 1 d . . . . .
H43 H 0.4196 0.8431 0.1667 0.086 Uiso 1 1 calc R . . . .
C38 C 0.24750(17) 0.2473(3) 0.2112(3) 0.0584(15) Uani 1 1 d . . . . .
H38 H 0.2417 0.2160 0.2502 0.070 Uiso 1 1 calc R . . . .
C42 C 0.38112(18) 0.7536(3) 0.1112(3) 0.0673(17) Uani 1 1 d . . . . .
H42 H 0.3727 0.7843 0.0689 0.081 Uiso 1 1 calc R . . . .
C45 C 0.40537(17) 0.6634(3) 0.2336(2) 0.0542(14) Uani 1 1 d . . . . .
H45 H 0.4139 0.6329 0.2759 0.065 Uiso 1 1 calc R . . . .
C25 C 0.25798(19) 0.2619(4) 0.4158(3) 0.0815(17) Uani 1 1 d . . . . .
H25 H 0.2325 0.2265 0.4193 0.098 Uiso 1 1 calc R . . . .
C26 C 0.24993(18) 0.3457(4) 0.4080(3) 0.0806(19) Uani 1 1 d . . . . .
H26 H 0.2193 0.3675 0.4046 0.097 Uiso 1 1 calc R . . . .
O3 O 0.51875(10) 0.4920(2) 0.30868(16) 0.0606(9) Uani 1 1 d . U . . .
H3 H 0.5399 0.5036 0.3453 0.091 Uiso 1 1 d R . . . .
C28 C 0.45110(10) 0.59658(16) 0.43312(10) 0.0541(13) Uani 1 1 d . U . . .
C29 C 0.49951(10) 0.5881(2) 0.44481(14) 0.0760(17) Uani 1 1 d G U . . .
H29 H 0.5131 0.5362 0.4393 0.091 Uiso 1 1 calc R . . . .
C30 C 0.52800(11) 0.6556(3) 0.46457(18) 0.1112(19) Uani 1 1 d G U . . .
H30 H 0.5611 0.6498 0.4726 0.133 Uiso 1 1 calc R . . . .
C31 C 0.50807(16) 0.7316(2) 0.47265(17) 0.1182(17) Uani 1 1 d G U . . .
H31 H 0.5275 0.7777 0.4862 0.142 Uiso 1 1 calc DR . . . .
C32 C 0.45966(17) 0.74004(17) 0.46097(15) 0.1048(19) Uani 1 1 d G U . . .
H32 H 0.4460 0.7920 0.4665 0.126 Uiso 1 1 calc R . . . .
C33 C 0.43117(12) 0.67254(18) 0.44121(13) 0.0773(19) Uani 1 1 d G U . . .
H33 H 0.3981 0.6783 0.4332 0.093 Uiso 1 1 calc R . . . .
O1 O 0.43483(9) 0.24653(16) 0.32644(12) 0.0350(7) Uani 1 1 d D . . . .
H1 H 0.4373 0.2546 0.3715 0.053 Uiso 0.75 1 d R . P A 2
C46A C 0.4552(3) 0.2339(4) 0.39350(15) 0.061(4) Uani 0.25 1 d D U P B 1
H46A H 0.4880 0.2187 0.3955 0.091 Uiso 0.25 1 calc GR . P B 1
H46B H 0.4389 0.1896 0.4134 0.091 Uiso 0.25 1 calc DGR . P B 1
H46C H 0.4535 0.2841 0.4207 0.091 Uiso 0.25 1 calc DGR . P B 1
O2 O 0.40409(9) 0.25323(16) 0.20411(12) 0.0320(7) Uani 1 1 d . . . . .
H2 H 0.3917 0.2340 0.1629 0.048 Uiso 0.25 1 d R . P C 2
C47A C 0.3883(2) 0.2587(4) 0.1302(3) 0.0442(15) Uani 0.75 1 d . U P D 1
H47A H 0.3583 0.2301 0.1174 0.066 Uiso 0.75 1 calc GR . P D 1
H47B H 0.4115 0.2333 0.1057 0.066 Uiso 0.75 1 calc GR . P D 1
H47C H 0.3844 0.3163 0.1164 0.066 Uiso 0.75 1 calc GR . P D 1


_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
Cu2 Cu1 2.9952(6) . ?
Cu2 N5 1.945(3) . ?
Cu2 N2AA 1.987(3) . ?
Cu2 O1 1.885(3) . ?
Cu2 O2 1.927(2) . ?
Cu1 N0AA 1.974(3) 2_655 ?
Cu1 N1AA 1.965(3) . ?
Cu1 O1 1.920(3) . ?
Cu1 O2 1.916(2) . ?
Cu3 Cu3 2.9993(9) 2_655 ?
Cu3 N6 1.964(3) . ?
Cu3 N4 1.979(3) . ?
Cu3 O3 1.898(3) 2_655 ?
Cu3 O3 1.900(3) . ?
Cl1 C2 1.721(4) . ?
Cl3 C8 1.733(3) . ?
Cl2 C5 1.726(4) . ?
N0AA Cu1 1.974(3) 2_655 ?
N0AA N1AA 1.363(4) . ?
N0AA C1 1.353(5) . ?
N1AA C3 1.339(5) . ?
N6 N5 1.346(4) . ?
N6 C9 1.342(5) . ?
N5 C7 1.348(4) . ?
N4 N2AA 1.348(4) . ?
N4 C6 1.357(5) . ?
N2AA C4 1.338(5) . ?
C2 C1 1.382(5) . ?
C2 C3 1.387(5) . ?
C1 C10 1.476(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(5) . ?
C18 C19 1.362(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(5) . ?
C34 C7 1.489(5) . ?
C34 C35 1.391(5) . ?
C34 C39 1.380(6) . ?
C10 C11 1.386(5) . ?
C10 C15 1.390(6) . ?
C7 C8 1.374(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C3 C16 1.484(5) . ?
C8 C9 1.388(5) . ?
C6 C5 1.371(6) . ?
C6 C28 1.492(5) . ?
C9 C40 1.485(6) . ?
C40 C41 1.401(6) . ?
C40 C45 1.377(6) . ?
C5 C4 1.379(6) . ?
C16 C21 1.382(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.414(7) . ?
C24 C25 1.357(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.351(7) . ?
C37 C38 1.373(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C4 C22 1.464(6) . ?
C22 C23 1.362(7) . ?
C22 C27 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.397(6) . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.381(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.375(8) . ?
C44 C45 1.401(7) . ?
C14 H14 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.374(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.374(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.376(8) . ?
C38 H38 0.9500 . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.392(9) . ?
C26 H26 0.9500 . ?
O3 Cu3 1.898(3) 2_655 ?
O3 H3 0.8700 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
O1 H1 0.8700 . ?
O1 C46A 1.338(4) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
O2 H2 0.8700 . ?
O2 C47A 1.420(5) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 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
N5 Cu2 Cu1 135.52(9) . . ?
N5 Cu2 N2AA 88.03(13) . . ?
N2AA Cu2 Cu1 134.27(9) . . ?
O1 Cu2 Cu1 38.49(7) . . ?
O1 Cu2 N5 172.16(12) . . ?
O1 Cu2 N2AA 96.63(11) . . ?
O1 Cu2 O2 76.91(10) . . ?
O2 Cu2 Cu1 38.68(7) . . ?
O2 Cu2 N5 97.84(11) . . ?
O2 Cu2 N2AA 171.75(11) . . ?
N0AA Cu1 Cu2 138.58(9) 2_655 . ?
N1AA Cu1 Cu2 131.05(9) . . ?
N1AA Cu1 N0AA 88.95(12) . 2_655 ?
O1 Cu1 Cu2 37.66(7) . . ?
O1 Cu1 N0AA 170.81(12) . 2_655 ?
O1 Cu1 N1AA 93.49(11) . . ?
O2 Cu1 Cu2 38.94(7) . . ?
O2 Cu1 N0AA 101.35(11) . 2_655 ?
O2 Cu1 N1AA 169.70(12) . . ?
O2 Cu1 O1 76.36(10) . . ?
N6 Cu3 Cu3 132.63(9) . 2_655 ?
N6 Cu3 N4 90.35(12) . . ?
N4 Cu3 Cu3 135.87(9) . 2_655 ?
O3 Cu3 Cu3 37.86(8) 2_655 2_655 ?
O3 Cu3 Cu3 37.82(10) . 2_655 ?
O3 Cu3 N6 170.44(13) . . ?
O3 Cu3 N6 94.81(12) 2_655 . ?
O3 Cu3 N4 98.91(13) . . ?
O3 Cu3 N4 169.27(15) 2_655 . ?
O3 Cu3 O3 75.67(14) 2_655 . ?
N1AA N0AA Cu1 113.9(2) . 2_655 ?
C1 N0AA Cu1 133.9(2) . 2_655 ?
C1 N0AA N1AA 107.8(3) . . ?
N0AA N1AA Cu1 117.4(2) . . ?
C3 N1AA Cu1 133.0(2) . . ?
C3 N1AA N0AA 109.6(3) . . ?
N5 N6 Cu3 117.7(2) . . ?
C9 N6 Cu3 133.9(3) . . ?
C9 N6 N5 108.3(3) . . ?
N6 N5 Cu2 114.9(2) . . ?
N6 N5 C7 109.5(3) . . ?
C7 N5 Cu2 135.4(3) . . ?
N2AA N4 Cu3 113.6(2) . . ?
N2AA N4 C6 109.0(3) . . ?
C6 N4 Cu3 129.5(3) . . ?
N4 N2AA Cu2 117.3(2) . . ?
C4 N2AA Cu2 132.1(3) . . ?
C4 N2AA N4 108.5(3) . . ?
C1 C2 Cl1 125.7(3) . . ?
C1 C2 C3 107.0(3) . . ?
C3 C2 Cl1 127.3(3) . . ?
N0AA C1 C2 108.0(3) . . ?
N0AA C1 C10 121.6(3) . . ?
C2 C1 C10 130.3(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C35 C34 C7 120.6(4) . . ?
C39 C34 C7 120.8(3) . . ?
C39 C34 C35 118.6(4) . . ?
C11 C10 C1 120.0(3) . . ?
C11 C10 C15 119.0(3) . . ?
C15 C10 C1 121.0(3) . . ?
N5 C7 C34 121.9(3) . . ?
N5 C7 C8 107.4(3) . . ?
C8 C7 C34 130.6(3) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
N1AA C3 C2 107.5(3) . . ?
N1AA C3 C16 120.7(3) . . ?
C2 C3 C16 131.4(3) . . ?
C7 C8 Cl3 125.9(3) . . ?
C7 C8 C9 106.8(3) . . ?
C9 C8 Cl3 127.1(3) . . ?
N4 C6 C5 107.2(4) . . ?
N4 C6 C28 122.0(3) . . ?
C5 C6 C28 130.5(4) . . ?
N6 C9 C8 108.0(3) . . ?
N6 C9 C40 120.4(3) . . ?
C8 C9 C40 131.6(3) . . ?
C41 C40 C9 122.1(4) . . ?
C45 C40 C9 119.3(4) . . ?
C45 C40 C41 118.6(4) . . ?
C6 C5 Cl2 125.9(3) . . ?
C6 C5 C4 107.2(4) . . ?
C4 C5 Cl2 126.8(3) . . ?
C17 C16 C3 121.4(4) . . ?
C21 C16 C17 118.2(3) . . ?
C21 C16 C3 120.1(3) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.5(5) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
N2AA C4 C5 108.1(4) . . ?
N2AA C4 C22 122.1(4) . . ?
C5 C4 C22 129.6(4) . . ?
C23 C22 C4 120.3(4) . . ?
C23 C22 C27 119.2(5) . . ?
C27 C22 C4 120.5(5) . . ?
C16 C21 H21 119.2 . . ?
C16 C21 C20 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C34 C39 H39 119.8 . . ?
C34 C39 C38 120.3(4) . . ?
C38 C39 H39 119.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.7(5) . . ?
C26 C27 H27 119.1 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C40 C45 C44 120.2(4) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 118.1(5) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
Cu3 O3 Cu3 104.32(14) 2_655 . ?
Cu3 O3 H3 109.3 2_655 . ?
Cu3 O3 H3 144.2 . . ?
C29 C28 C6 119.6(2) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 C6 120.4(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
Cu2 O1 Cu1 103.86(11) . . ?
Cu2 O1 H1 109.1 . . ?
Cu1 O1 H1 146.7 . . ?
C46A O1 Cu2 135.2(4) . . ?
C46A O1 Cu1 120.7(3) . . ?
O1 C46A H46A 109.5 . . ?
O1 C46A H46B 109.5 . . ?
O1 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
Cu2 O2 H2 146.0 . . ?
Cu1 O2 Cu2 102.38(11) . . ?
Cu1 O2 H2 109.4 . . ?
C47A O2 Cu2 129.9(3) . . ?
C47A O2 Cu1 127.0(3) . . ?
O2 C47A H47A 109.5 . . ?
O2 C47A H47B 109.5 . . ?
O2 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 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
Cu2 N5 C7 C34 -3.6(6) . . . . ?
Cu2 N5 C7 C8 175.1(3) . . . . ?
Cu2 N2AA C4 C5 -163.3(3) . . . . ?
Cu2 N2AA C4 C22 11.9(6) . . . . ?
Cu1 Cu2 O1 C46A 173.4(6) . . . . ?
Cu1 N0AA N1AA Cu1 -19.5(3) 2_655 . . . ?
Cu1 N0AA N1AA C3 159.6(2) 2_655 . . . ?
Cu1 N0AA C1 C2 -154.2(3) 2_655 . . . ?
Cu1 N0AA C1 C10 26.0(5) 2_655 . . . ?
Cu1 N1AA C3 C2 179.4(3) . . . . ?
Cu1 N1AA C3 C16 6.0(5) . . . . ?
Cu3 N6 N5 Cu2 7.8(3) . . . . ?
Cu3 N6 N5 C7 -176.7(2) . . . . ?
Cu3 N6 C9 C8 175.1(3) . . . . ?
Cu3 N6 C9 C40 -6.9(6) . . . . ?
Cu3 N4 N2AA Cu2 14.5(3) . . . . ?
Cu3 N4 N2AA C4 -151.0(2) . . . . ?
Cu3 N4 C6 C5 145.3(3) . . . . ?
Cu3 N4 C6 C28 -41.0(5) . . . . ?
Cl1 C2 C1 N0AA 179.5(3) . . . . ?
Cl1 C2 C1 C10 -0.7(6) . . . . ?
Cl1 C2 C3 N1AA -179.6(3) . . . . ?
Cl1 C2 C3 C16 -7.2(6) . . . . ?
Cl3 C8 C9 N6 176.1(3) . . . . ?
Cl3 C8 C9 C40 -1.5(7) . . . . ?
Cl2 C5 C4 N2AA -175.5(3) . . . . ?
Cl2 C5 C4 C22 9.8(6) . . . . ?
N0AA N1AA C3 C2 0.6(4) . . . . ?
N0AA N1AA C3 C16 -172.8(3) . . . . ?
N0AA C1 C10 C11 130.0(4) . . . . ?
N0AA C1 C10 C15 -49.5(6) . . . . ?
N1AA N0AA C1 C2 -0.2(4) . . . . ?
N1AA N0AA C1 C10 180.0(3) . . . . ?
N1AA C3 C16 C17 -44.8(5) . . . . ?
N1AA C3 C16 C21 130.0(4) . . . . ?
N6 N5 C7 C34 -177.7(3) . . . . ?
N6 N5 C7 C8 1.0(4) . . . . ?
N6 C9 C40 C41 145.5(4) . . . . ?
N6 C9 C40 C45 -31.8(6) . . . . ?
N5 N6 C9 C8 -0.4(4) . . . . ?
N5 N6 C9 C40 177.6(3) . . . . ?
N5 C7 C8 Cl3 -176.4(3) . . . . ?
N5 C7 C8 C9 -1.2(4) . . . . ?
N4 Cu3 O3 Cu3 169.35(17) . . . 2_655 ?
N4 N2AA C4 C5 -0.8(4) . . . . ?
N4 N2AA C4 C22 174.4(3) . . . . ?
N4 C6 C5 Cl2 176.2(3) . . . . ?
N4 C6 C5 C4 0.6(4) . . . . ?
N4 C6 C28 C29 -42.3(4) . . . . ?
N4 C6 C28 C33 136.9(3) . . . . ?
N2AA Cu2 O1 Cu1 -169.38(13) . . . . ?
N2AA Cu2 O1 C46A 4.0(5) . . . . ?
N2AA N4 C6 C5 -1.1(4) . . . . ?
N2AA N4 C6 C28 172.7(3) . . . . ?
N2AA C4 C22 C23 50.6(6) . . . . ?
N2AA C4 C22 C27 -129.5(5) . . . . ?
C2 C1 C10 C11 -49.8(6) . . . . ?
C2 C1 C10 C15 130.7(5) . . . . ?
C2 C3 C16 C17 143.7(4) . . . . ?
C2 C3 C16 C21 -41.6(6) . . . . ?
C1 N0AA N1AA Cu1 -179.3(2) . . . . ?
C1 N0AA N1AA C3 -0.2(4) . . . . ?
C1 C2 C3 N1AA -0.7(4) . . . . ?
C1 C2 C3 C16 171.7(4) . . . . ?
C1 C10 C11 C12 -176.9(4) . . . . ?
C1 C10 C15 C14 175.8(4) . . . . ?
C18 C17 C16 C3 173.5(3) . . . . ?
C18 C17 C16 C21 -1.4(5) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C34 C7 C8 Cl3 2.1(6) . . . . ?
C34 C7 C8 C9 177.4(4) . . . . ?
C34 C39 C38 C37 -0.2(7) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C10 C15 C14 C13 1.8(8) . . . . ?
C7 C34 C35 C36 -179.1(4) . . . . ?
C7 C34 C39 C38 179.7(4) . . . . ?
C7 C8 C9 N6 0.9(4) . . . . ?
C7 C8 C9 C40 -176.7(4) . . . . ?
C11 C10 C15 C14 -3.7(7) . . . . ?
C11 C12 C13 C14 -2.3(8) . . . . ?
C3 C2 C1 N0AA 0.5(4) . . . . ?
C3 C2 C1 C10 -179.7(4) . . . . ?
C3 C16 C21 C20 -174.4(4) . . . . ?
C8 C9 C40 C41 -37.1(7) . . . . ?
C8 C9 C40 C45 145.6(5) . . . . ?
C6 N4 N2AA Cu2 166.6(2) . . . . ?
C6 N4 N2AA C4 1.2(4) . . . . ?
C6 C5 C4 N2AA 0.1(4) . . . . ?
C6 C5 C4 C22 -174.6(4) . . . . ?
C6 C28 C29 C30 179.1(2) . . . . ?
C6 C28 C33 C32 -179.1(2) . . . . ?
C9 N6 N5 Cu2 -175.9(2) . . . . ?
C9 N6 N5 C7 -0.4(4) . . . . ?
C9 C40 C41 C42 -178.5(4) . . . . ?
C9 C40 C45 C44 177.9(4) . . . . ?
C40 C41 C42 C43 0.4(8) . . . . ?
C5 C6 C28 C29 129.9(4) . . . . ?
C5 C6 C28 C33 -51.0(5) . . . . ?
C5 C4 C22 C23 -135.2(5) . . . . ?
C5 C4 C22 C27 44.7(6) . . . . ?
C16 C21 C20 C19 0.7(6) . . . . ?
C19 C18 C17 C16 1.1(6) . . . . ?
C24 C25 C26 C27 -2.1(9) . . . . ?
C37 C36 C35 C34 -1.0(7) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C4 C22 C23 C24 -179.1(4) . . . . ?
C4 C22 C27 C26 178.6(5) . . . . ?
C22 C27 C26 C25 2.0(9) . . . . ?
C36 C37 C38 C39 0.3(8) . . . . ?
C35 C34 C7 N5 -133.5(4) . . . . ?
C35 C34 C7 C8 48.1(6) . . . . ?
C35 C34 C39 C38 -0.5(6) . . . . ?
C23 C24 C25 C26 1.7(9) . . . . ?
C23 C22 C27 C26 -1.5(7) . . . . ?
C39 C34 C7 N5 46.3(5) . . . . ?
C39 C34 C7 C8 -132.1(4) . . . . ?
C39 C34 C35 C36 1.1(6) . . . . ?
C15 C10 C11 C12 2.5(7) . . . . ?
C44 C43 C42 C41 1.0(9) . . . . ?
C41 C40 C45 C44 0.4(7) . . . . ?
C27 C22 C23 C24 1.0(7) . . . . ?
C43 C44 C45 C40 1.0(8) . . . . ?
C38 C37 C36 C35 0.3(7) . . . . ?
C45 C40 C41 C42 -1.2(7) . . . . ?
C45 C44 C43 C42 -1.7(9) . . . . ?
C25 C24 C23 C22 -1.2(7) . . . . ?
O3 Cu3 O3 Cu3 -1.2(3) 2_655 . . 2_655 ?
C28 C6 C5 Cl2 3.2(6) . . . . ?
C28 C6 C5 C4 -172.5(4) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
O2 Cu2 O1 Cu1 5.40(12) . . . . ?
O2 Cu2 O1 C46A 178.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_[CuIIpz(OMe)]6+H2O+12H
_database_code_depnum_ccdc_archive 'CCDC 1821679'
loop_
_audit_author_name
_audit_author_address
'Jing-Huo chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H78 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C96 H78 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2089.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6
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'

_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                   29.0762(6)
_cell_length_b                   16.6019(4)
_cell_length_c                   19.2306(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.045(2)
_cell_angle_gamma                90
_cell_volume                     9140.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9030
_cell_measurement_theta_min      3.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.121
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.2116
_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  -48.00  -22.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   43.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -77.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   94.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396 -178.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00   16.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521    0.0000  150.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0073604000
_diffrn_orient_matrix_UB_12      -0.0403733000
_diffrn_orient_matrix_UB_13      0.0069509000
_diffrn_orient_matrix_UB_21      0.0080529000
_diffrn_orient_matrix_UB_22      -0.0014459000
_diffrn_orient_matrix_UB_23      -0.0327421000
_diffrn_orient_matrix_UB_31      0.0222379000
_diffrn_orient_matrix_UB_32      0.0138895000
_diffrn_orient_matrix_UB_33      0.0168389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7129
_reflns_number_total             8057
_reflns_odcompleteness_completeness 99.75
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+35.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3B-C8
 1.75 with sigma of 0.005
 Cl3A-C8
 1.75 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48A) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C1AA) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C28B) = Uanis(C28A)
Uanis(C29B) = Uanis(C33A)
Uanis(C32A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C30A) = Uanis(C32B)
Uanis(C29A) = Uanis(C33B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C25B) = Uanis(C25A)
Uanis(C26B) = Uanis(C26A)
Uanis(C27B) = Uanis(C27A)
Uanis(C1AA) = Uanis(C48A)
Uanis(C0AA) = Uanis(C46A)
Uanis(C6A) = Uanis(C6B)
Uanis(Cl3B) = Uanis(Cl3A)
Uanis(Cl1B) = Uanis(Cl1A)
Uanis(C4A) = Uanis(C4B)
Uanis(C5B) = Uanis(C5A)
4. Others
 Sof(Cl3B)=1-FVAR(1)
 Sof(Cl3A)=FVAR(1)
 Sof(Cl1B)=1-FVAR(2)
 Sof(Cl1A)=FVAR(2)
 Fixed Sof: Cl2B(0.5) C5B(0.5) C6B(0.5) C22A(0.5) C23A(0.5) H23A(0.5)
 C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5) C27A(0.5)
 H27A(0.5) C4B(0.5) C32B(0.5) H32B(0.5) C33B(0.5) H33B(0.5) C28B(0.5) C29B(0.5)
 H29B(0.5) C30B(0.5) H30B(0.5) C31B(0.5) H31B(0.5) C28A(0.5) C33A(0.5)
 H33A(0.5) C32A(0.5) H32A(0.5) C31A(0.5) H31A(0.5) C30A(0.5) H30A(0.5)
 C29A(0.5) H29A(0.5) C22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5)
 C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C27B(0.5) H27B(0.5) C6A(0.5) C5A(0.5)
 C4A(0.5) Cl2A(0.5) C1AA(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25) C48A(0.75)
 H48A(0.75) H48B(0.75) H48C(0.75) C46A(0.75) H46A(0.75) H46B(0.75) H46C(0.75)
 C0AA(0.25) H0AA(0.25) H0AB(0.25) H0AC(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C11(H11), C39(H39), C12(H12), C35(H35),
 C21(H21), C20(H20), C15(H15), C14(H14), C13(H13), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C43(H43), C42(H42), C36(H36), C45(H45),
 C44(H44), C41(H41), C37(H37), C38(H38), C32B(H32B), C33B(H33B), C29B(H29B),
 C30B(H30B), C31B(H31B), C33A(H33A), C32A(H32A), C31A(H31A), C30A(H30A),
 C29A(H29A), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B)
5.b Fitted hexagon refined as free rotating group:
 C22A(C23A,C24A,C25A,C26A,C27A), C32B(C33B,C28B,C29B,C30B,C31B), C28A(C33A,
 C32A,C31A,C30A,C29A), C22B(C23B,C24B,C25B,C26B,C27B)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C1AA(H1AA,H1AB,H1AC), C48A(H48A,H48B,H48C), C46A(H46A,
 H46B,H46C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu2 Cu 0.10090(2) 0.81896(2) 0.22269(2) 0.02175(11) Uani 1 1 d . . . . .
Cu1 Cu 0.05289(2) 0.66302(2) 0.24715(2) 0.02112(11) Uani 1 1 d . . . . .
Cu3 Cu 0.04672(2) 0.97290(3) 0.22742(2) 0.02461(12) Uani 1 1 d . . . . .
Cl1B Cl -0.0277(2) 0.4339(4) 0.0323(3) 0.0311(7) Uani 0.475(6) 1 d . . P A 2
Cl3B Cl 0.23202(14) 1.0419(3) 0.3716(3) 0.0341(6) Uani 0.380(6) 1 d D . P B 2
Cl2B Cl 0.14835(9) 0.99365(19) -0.00925(14) 0.0508(6) Uani 0.5 1 d . . P C 2
O2 O 0.09508(7) 0.74161(13) 0.29499(11) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.06133(9) 0.73819(14) 0.17389(11) 0.0319(6) Uani 1 1 d . . . . .
N5 N 0.13401(9) 0.90303(16) 0.28255(14) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.07189(9) 0.95904(17) 0.13861(15) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.01240(9) 0.59209(17) 0.18180(15) 0.0269(6) Uani 1 1 d . . . . .
N1 N -0.03486(9) 0.60295(17) 0.17379(15) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.01825(8) 0.96959(19) 0.31023(13) 0.0407(7) Uani 1 1 d . . . . .
N6 N 0.11079(9) 0.97426(16) 0.27996(15) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.17719(11) 0.9129(2) 0.32148(19) 0.0271(7) Uani 1 1 d . . . . .
C19 C 0.16118(12) 0.4433(2) 0.1686(2) 0.0363(9) Uani 1 1 d . . . . .
H19 H 0.1924 0.4239 0.1768 0.044 Uiso 1 1 calc R . . . .
C18 C 0.12445(13) 0.3903(2) 0.1659(2) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.1303 0.3342 0.1718 0.047 Uiso 1 1 calc R . . . .
C2 C -0.02100(12) 0.5029(2) 0.1040(2) 0.0353(9) Uani 1 1 d . . . . .
C16 C 0.06969(11) 0.5009(2) 0.14561(19) 0.0304(8) Uani 1 1 d . . . . .
C17 C 0.07871(12) 0.4189(2) 0.1545(2) 0.0360(9) Uani 1 1 d . . . . .
H17 H 0.0535 0.3821 0.1529 0.043 Uiso 1 1 calc R . . . .
N3 N 0.09881(10) 0.89219(18) 0.14126(15) 0.0308(7) Uani 1 1 d . . . . .
C10 C -0.10677(12) 0.5433(2) 0.1061(2) 0.0317(8) Uani 1 1 d . . . . .
C8 C 0.18020(10) 0.9927(2) 0.3438(2) 0.0343(9) Uani 1 1 d D . . . .
C9 C 0.13831(11) 1.0303(2) 0.3167(2) 0.0312(8) Uani 1 1 d . . . . .
C34 C 0.21121(11) 0.8468(2) 0.3328(2) 0.0302(8) Uani 1 1 d . . . . .
C5B C 0.1217(8) 0.9665(10) 0.0585(9) 0.024(2) Uani 0.5 1 d . . P C 2
C11 C -0.12786(12) 0.5470(2) 0.0354(2) 0.0344(8) Uani 1 1 d . . . . .
H11 H -0.1091 0.5498 -0.0004 0.041 Uiso 1 1 calc R . . . .
C39 C 0.21818(14) 0.7975(3) 0.2776(2) 0.0428(10) Uani 1 1 d . . . . .
H39 H 0.2008 0.8066 0.2317 0.051 Uiso 1 1 calc R . . . .
C6B C 0.0879(9) 1.0078(16) 0.0877(11) 0.021(3) Uani 0.5 1 d . U P C 2
C12 C -0.17585(12) 0.5467(3) 0.0170(2) 0.0397(9) Uani 1 1 d . . . . .
H12 H -0.1900 0.5492 -0.0313 0.048 Uiso 1 1 calc R . . . .
C35 C 0.23730(12) 0.8322(2) 0.3997(2) 0.0389(9) Uani 1 1 d . . . . .
H35 H 0.2330 0.8651 0.4385 0.047 Uiso 1 1 calc R . . . .
C21 C 0.10710(12) 0.5538(2) 0.14736(19) 0.0331(8) Uani 1 1 d . . . . .
H21 H 0.1015 0.6098 0.1404 0.040 Uiso 1 1 calc R . . . .
C20 C 0.15242(12) 0.5249(2) 0.1592(2) 0.0347(8) Uani 1 1 d . . . . .
H20 H 0.1778 0.5614 0.1608 0.042 Uiso 1 1 calc R . . . .
C47 C 0.11565(12) 0.7434(2) 0.36759(17) 0.0307(8) Uani 1 1 d . . . . .
H47A H 0.1458 0.7154 0.3743 0.046 Uiso 1 1 calc GR . . . .
H47B H 0.0949 0.7165 0.3954 0.046 Uiso 1 1 calc GR . . . .
H47C H 0.1204 0.7994 0.3832 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.12242(12) 1.1144(2) 0.3209(2) 0.0387(9) Uani 1 1 d . . . . .
C1 C -0.05567(12) 0.5485(2) 0.1264(2) 0.0321(8) Uani 1 1 d . . . . .
C15 C -0.13468(13) 0.5375(3) 0.1576(2) 0.0421(10) Uani 1 1 d . . . . .
H15 H -0.1206 0.5333 0.2059 0.051 Uiso 1 1 calc R . . . .
C14 C -0.18275(14) 0.5376(3) 0.1391(2) 0.0525(12) Uani 1 1 d . . . . .
H14 H -0.2017 0.5342 0.1746 0.063 Uiso 1 1 calc R . . . .
C3 C 0.02148(12) 0.5307(2) 0.1409(2) 0.0311(8) Uani 1 1 d . . . . .
C13 C -0.20326(13) 0.5428(3) 0.0683(2) 0.0505(12) Uani 1 1 d . . . . .
H13 H -0.2363 0.5437 0.0554 0.061 Uiso 1 1 calc R . . . .
C22A C 0.17217(13) 0.8553(3) 0.0958(3) 0.0272(11) Uani 0.5 1 d . . P C 1
C23A C 0.16459(14) 0.7728(3) 0.0882(3) 0.0369(13) Uani 0.5 1 d G . P C 1
H23A H 0.1339 0.7517 0.0847 0.044 Uiso 0.5 1 calc R . P C 1
C24A C 0.2019(2) 0.7213(2) 0.0856(3) 0.0523(17) Uani 0.5 1 d G . P C 1
H24A H 0.1967 0.6649 0.0803 0.063 Uiso 0.5 1 calc R . P C 1
C25A C 0.24681(16) 0.7521(3) 0.0907(3) 0.064(2) Uani 0.5 1 d G . P C 1
H25A H 0.2723 0.7169 0.0889 0.077 Uiso 0.5 1 calc R . P C 1
C26A C 0.25439(12) 0.8346(3) 0.0984(3) 0.0527(17) Uani 0.5 1 d G . P C 1
H26A H 0.2851 0.8557 0.1018 0.063 Uiso 0.5 1 calc R . P C 1
C27A C 0.21707(16) 0.8861(2) 0.1010(3) 0.0439(14) Uani 0.5 1 d G . P C 1
H27A H 0.2223 0.9425 0.1062 0.053 Uiso 0.5 1 calc R . P C 1
C43 C 0.09054(17) 1.2728(3) 0.3261(3) 0.0611(14) Uani 1 1 d . . . . .
H43 H 0.0804 1.3271 0.3273 0.073 Uiso 1 1 calc R . . . .
C42 C 0.07596(18) 1.2262(3) 0.2681(3) 0.0536(12) Uani 1 1 d . . . . .
H42 H 0.0545 1.2474 0.2294 0.064 Uiso 1 1 calc R . . . .
C36 C 0.26935(14) 0.7699(3) 0.4098(3) 0.0522(12) Uani 1 1 d . . . . .
H36 H 0.2871 0.7605 0.4555 0.063 Uiso 1 1 calc R . . . .
C45 C 0.13571(17) 1.1610(3) 0.3812(3) 0.078(2) Uani 1 1 d . . . . .
H45 H 0.1554 1.1387 0.4211 0.094 Uiso 1 1 calc R . . . .
C44 C 0.1203(2) 1.2401(3) 0.3831(4) 0.091(2) Uani 1 1 d . . . . .
H44 H 0.1303 1.2719 0.4240 0.109 Uiso 1 1 calc R . . . .
C4B C 0.1240(5) 0.8915(8) 0.0918(9) 0.023(2) Uani 0.5 1 d . . P C 2
C41 C 0.09221(15) 1.1477(2) 0.2650(2) 0.0430(10) Uani 1 1 d . . . . .
H41 H 0.0823 1.1165 0.2237 0.052 Uiso 1 1 calc R . . . .
C37 C 0.27566(16) 0.7217(3) 0.3546(3) 0.0616(14) Uani 1 1 d . . . . .
H37 H 0.2977 0.6789 0.3620 0.074 Uiso 1 1 calc R . . . .
C38 C 0.25018(17) 0.7351(3) 0.2883(3) 0.0604(13) Uani 1 1 d . . . . .
H38 H 0.2546 0.7016 0.2500 0.072 Uiso 1 1 calc R . . . .
C32B C 0.0913(2) 1.2294(3) 0.0441(3) 0.0481(17) Uani 0.5 1 d . . P C 2
H32B H 0.1130 1.2672 0.0316 0.058 Uiso 0.5 1 calc R . P C 2
C33B C 0.10480(15) 1.1499(3) 0.0582(3) 0.0376(14) Uani 0.5 1 d G . P C 2
H33B H 0.1357 1.1334 0.0552 0.045 Uiso 0.5 1 calc R . P C 2
C28B C 0.07311(18) 1.0945(2) 0.0765(3) 0.0286(17) Uani 0.5 1 d G . P C 2
C29B C 0.02791(16) 1.1186(3) 0.0808(3) 0.0455(17) Uani 0.5 1 d G . P C 2
H29B H 0.0063 1.0808 0.0934 0.055 Uiso 0.5 1 calc R . P C 2
C30B C 0.01441(18) 1.1981(4) 0.0668(4) 0.059(2) Uani 0.5 1 d G . P C 2
H30B H -0.0165 1.2146 0.0697 0.071 Uiso 0.5 1 calc R . P C 2
C31B C 0.0461(2) 1.2535(3) 0.0484(4) 0.062(2) Uani 0.5 1 d G . P C 2
H31B H 0.0369 1.3078 0.0388 0.074 Uiso 0.5 1 calc R . P C 2
C28A C 0.05404(16) 1.0874(3) 0.0801(3) 0.0286(17) Uani 0.5 1 d . . P C 1
C33A C 0.00641(16) 1.0836(3) 0.0811(4) 0.0455(17) Uani 0.5 1 d G . P C 1
H33A H -0.0077 1.0334 0.0885 0.055 Uiso 0.5 1 calc R . P C 1
C32A C -0.02055(15) 1.1531(4) 0.0714(3) 0.059(2) Uani 0.5 1 d G . P C 1
H32A H -0.0531 1.1505 0.0721 0.071 Uiso 0.5 1 calc R . P C 1
C31A C 0.0001(2) 1.2265(3) 0.0606(3) 0.062(2) Uani 0.5 1 d G . P C 1
H31A H -0.0183 1.2741 0.0540 0.074 Uiso 0.5 1 calc R . P C 1
C30A C 0.0478(2) 1.2303(3) 0.0596(3) 0.0481(17) Uani 0.5 1 d G . P C 1
H30A H 0.0619 1.2805 0.0522 0.058 Uiso 0.5 1 calc R . P C 1
C29A C 0.07472(15) 1.1608(3) 0.0693(3) 0.0376(14) Uani 0.5 1 d G . P C 1
H29A H 0.1073 1.1634 0.0686 0.045 Uiso 0.5 1 calc R . P C 1
C22B C 0.15013(15) 0.8139(3) 0.0754(3) 0.0272(11) Uani 0.5 1 d . . P C 2
C23B C 0.12666(13) 0.7428(3) 0.0538(3) 0.0369(13) Uani 0.5 1 d G . P C 2
H23B H 0.0936 0.7403 0.0494 0.044 Uiso 0.5 1 calc R . P C 2
C24B C 0.15151(18) 0.6754(2) 0.0386(3) 0.0523(17) Uani 0.5 1 d G . P C 2
H24B H 0.1355 0.6269 0.0239 0.063 Uiso 0.5 1 calc R . P C 2
C25B C 0.19982(18) 0.6792(3) 0.0450(3) 0.064(2) Uani 0.5 1 d G . P C 2
H25B H 0.2168 0.6331 0.0346 0.077 Uiso 0.5 1 calc R . P C 2
C26B C 0.22329(12) 0.7503(4) 0.0666(3) 0.0527(17) Uani 0.5 1 d G . P C 2
H26B H 0.2563 0.7528 0.0709 0.063 Uiso 0.5 1 calc R . P C 2
C27B C 0.19844(15) 0.8176(3) 0.0817(3) 0.0439(14) Uani 0.5 1 d G . P C 2
H27B H 0.2145 0.8662 0.0965 0.053 Uiso 0.5 1 calc R . P C 2
C6A C 0.0828(9) 1.0160(16) 0.0985(11) 0.021(3) Uani 0.5 1 d . . P C 1
C5A C 0.1213(8) 0.9893(10) 0.0740(9) 0.024(2) Uani 0.5 1 d . . P C 1
C4A C 0.1354(5) 0.9145(8) 0.1027(9) 0.023(2) Uani 0.5 1 d . . P C 1
Cl2A Cl 0.15009(7) 1.03551(14) 0.01129(11) 0.0302(4) Uani 0.5 1 d . . P C 1
C1AA C 0.0372(8) 0.8992(17) 0.3614(12) 0.065(2) Uani 0.25 1 d . U P D 1
H1AA H 0.0362 0.8487 0.3347 0.097 Uiso 0.25 1 calc GR . P D 1
H1AB H 0.0178 0.8940 0.3980 0.097 Uiso 0.25 1 calc GR . P D 1
H1AC H 0.0695 0.9107 0.3836 0.097 Uiso 0.25 1 calc GR . P D 1
C48A C 0.0410(2) 0.9466(5) 0.3817(4) 0.065(2) Uani 0.75 1 d . U P D 2
H48A H 0.0581 0.8960 0.3796 0.097 Uiso 0.75 1 calc GR . P D 2
H48B H 0.0173 0.9395 0.4117 0.097 Uiso 0.75 1 calc GR . P D 2
H48C H 0.0629 0.9891 0.4015 0.097 Uiso 0.75 1 calc GR . P D 2
C46A C 0.0355(2) 0.7445(4) 0.1046(3) 0.0454(17) Uani 0.75 1 d . . P E 2
H46A H 0.0021 0.7427 0.1063 0.068 Uiso 0.75 1 calc GR . P E 2
H46B H 0.0437 0.6997 0.0760 0.068 Uiso 0.75 1 calc GR . P E 2
H46C H 0.0430 0.7956 0.0836 0.068 Uiso 0.75 1 calc GR . P E 2
C0AA C 0.0144(7) 0.7518(15) 0.1191(11) 0.0454(17) Uani 0.25 1 d . U P E 1
H0AA H -0.0110 0.7645 0.1447 0.068 Uiso 0.25 1 calc GR . P E 1
H0AB H 0.0067 0.7027 0.0912 0.068 Uiso 0.25 1 calc GR . P E 1
H0AC H 0.0186 0.7965 0.0876 0.068 Uiso 0.25 1 calc GR . P E 1
Cl3A Cl 0.22872(8) 1.03633(18) 0.3991(2) 0.0341(6) Uani 0.620(6) 1 d D . P B 1
Cl1A Cl -0.03217(18) 0.4188(3) 0.0534(3) 0.0311(7) Uani 0.525(6) 1 d . . P A 1


_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
Cu2 Cu1 3.0168(5) . ?
Cu2 Cu3 3.0120(6) . ?
Cu2 O2 1.922(2) . ?
Cu2 O1 1.904(2) . ?
Cu2 N5 1.953(3) . ?
Cu2 N3 1.975(3) . ?
Cu1 O2 1.913(2) . ?
Cu1 O1 1.930(2) . ?
Cu1 N2 1.959(3) . ?
Cu1 N1 1.964(3) 2 ?
Cu3 Cu3 2.9933(7) 2 ?
Cu3 N4 1.985(3) . ?
Cu3 O3 1.902(2) 2 ?
Cu3 O3 1.919(2) . ?
Cu3 N6 1.958(3) . ?
Cl1B C2 1.776(6) . ?
Cl3B C8 1.716(4) . ?
Cl2B C5B 1.69(2) . ?
O2 C47 1.420(4) . ?
O1 C46A 1.414(6) . ?
O1 C0AA 1.59(2) . ?
N5 N6 1.358(4) . ?
N5 C7 1.355(4) . ?
N4 N3 1.354(4) . ?
N4 C6B 1.41(3) . ?
N4 C6A 1.29(3) . ?
N2 N1 1.368(4) . ?
N2 C3 1.341(4) . ?
N1 Cu1 1.964(3) 2 ?
N1 C1 1.349(4) . ?
O3 Cu3 1.902(2) 2 ?
O3 C1AA 1.57(2) . ?
O3 C48A 1.468(7) . ?
N6 C9 1.344(4) . ?
C7 C8 1.390(5) . ?
C7 C34 1.468(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(5) . ?
C19 C20 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(5) . ?
C2 C1 1.388(5) . ?
C2 C3 1.392(5) . ?
C2 Cl1A 1.701(6) . ?
C16 C17 1.392(5) . ?
C16 C21 1.393(5) . ?
C16 C3 1.475(5) . ?
C17 H17 0.9500 . ?
N3 C4B 1.297(17) . ?
N3 C4A 1.448(16) . ?
C10 C11 1.393(5) . ?
C10 C1 1.472(5) . ?
C10 C15 1.388(6) . ?
C8 C9 1.386(5) . ?
C8 Cl3A 1.767(3) . ?
C9 C40 1.477(5) . ?
C34 C39 1.384(6) . ?
C34 C35 1.397(5) . ?
C5B C6B 1.39(3) . ?
C5B C4B 1.40(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(6) . ?
C6B C28B 1.51(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 C45 1.392(6) . ?
C40 C41 1.379(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C22A C4A 1.474(17) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.363(7) . ?
C43 C44 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(7) . ?
C44 H44 0.9500 . ?
C4B C22B 1.557(16) . ?
C41 H41 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C31B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C28A C33A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C6A 1.46(3) . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9500 . ?
C6A C5A 1.36(3) . ?
C5A C4A 1.39(3) . ?
C5A Cl2A 1.76(2) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 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
Cu3 Cu2 Cu1 117.698(16) . . ?
O2 Cu2 Cu1 38.02(6) . . ?
O2 Cu2 Cu3 115.64(7) . . ?
O2 Cu2 N5 98.50(10) . . ?
O2 Cu2 N3 172.13(11) . . ?
O1 Cu2 Cu1 38.40(7) . . ?
O1 Cu2 Cu3 109.77(8) . . ?
O1 Cu2 O2 76.36(9) . . ?
O1 Cu2 N5 170.83(11) . . ?
O1 Cu2 N3 96.33(12) . . ?
N5 Cu2 Cu1 135.68(8) . . ?
N5 Cu2 Cu3 65.31(8) . . ?
N5 Cu2 N3 88.35(12) . . ?
N3 Cu2 Cu1 134.49(10) . . ?
N3 Cu2 Cu3 63.75(8) . . ?
O2 Cu1 Cu2 38.22(6) . . ?
O2 Cu1 O1 75.97(9) . . ?
O2 Cu1 N2 169.08(11) . . ?
O2 Cu1 N1 102.08(10) . 2 ?
O1 Cu1 Cu2 37.81(7) . . ?
O1 Cu1 N2 93.39(11) . . ?
O1 Cu1 N1 168.10(12) . 2 ?
N2 Cu1 Cu2 131.20(9) . . ?
N2 Cu1 N1 88.83(12) . 2 ?
N1 Cu1 Cu2 138.55(9) 2 . ?
Cu3 Cu3 Cu2 120.982(11) 2 . ?
N4 Cu3 Cu2 66.58(8) . . ?
N4 Cu3 Cu3 137.65(8) . 2 ?
O3 Cu3 Cu2 107.72(9) . . ?
O3 Cu3 Cu2 117.00(9) 2 . ?
O3 Cu3 Cu3 38.65(8) 2 2 ?
O3 Cu3 Cu3 38.24(7) . 2 ?
O3 Cu3 N4 170.92(13) . . ?
O3 Cu3 N4 99.20(11) 2 . ?
O3 Cu3 O3 76.79(12) 2 . ?
O3 Cu3 N6 171.43(11) 2 . ?
O3 Cu3 N6 94.67(11) . . ?
N6 Cu3 Cu2 64.52(8) . . ?
N6 Cu3 Cu3 132.86(8) . 2 ?
N6 Cu3 N4 89.13(11) . . ?
Cu1 O2 Cu2 103.76(9) . . ?
C47 O2 Cu2 128.5(2) . . ?
C47 O2 Cu1 127.71(19) . . ?
Cu2 O1 Cu1 103.79(10) . . ?
C46A O1 Cu2 126.0(3) . . ?
C46A O1 Cu1 128.4(3) . . ?
C0AA O1 Cu2 127.1(9) . . ?
C0AA O1 Cu1 111.8(9) . . ?
N6 N5 Cu2 114.20(19) . . ?
C7 N5 Cu2 136.6(2) . . ?
C7 N5 N6 108.7(3) . . ?
N3 N4 Cu3 111.1(2) . . ?
N3 N4 C6B 103.8(10) . . ?
C6B N4 Cu3 138.3(10) . . ?
C6A N4 Cu3 126.4(10) . . ?
C6A N4 N3 114.9(11) . . ?
N1 N2 Cu1 118.2(2) . . ?
C3 N2 Cu1 132.5(2) . . ?
C3 N2 N1 109.3(3) . . ?
N2 N1 Cu1 112.23(19) . 2 ?
C1 N1 Cu1 135.6(2) . 2 ?
C1 N1 N2 108.1(3) . . ?
Cu3 O3 Cu3 103.11(12) 2 . ?
C1AA O3 Cu3 118.6(9) . 2 ?
C1AA O3 Cu3 112.8(9) . . ?
C48A O3 Cu3 128.3(3) . 2 ?
C48A O3 Cu3 126.5(3) . . ?
N5 N6 Cu3 115.5(2) . . ?
C9 N6 Cu3 134.8(2) . . ?
C9 N6 N5 109.7(3) . . ?
N5 C7 C8 106.8(3) . . ?
N5 C7 C34 121.8(3) . . ?
C8 C7 C34 131.4(3) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C1 C2 Cl1B 127.2(3) . . ?
C1 C2 C3 106.8(3) . . ?
C1 C2 Cl1A 123.3(3) . . ?
C3 C2 Cl1B 125.3(3) . . ?
C3 C2 Cl1A 128.9(3) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 C3 119.5(3) . . ?
C21 C16 C3 121.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
N4 N3 Cu2 118.2(2) . . ?
N4 N3 C4A 104.1(7) . . ?
C4B N3 Cu2 129.3(8) . . ?
C4B N3 N4 112.1(8) . . ?
C4A N3 Cu2 129.8(7) . . ?
C11 C10 C1 120.5(3) . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 C1 120.3(3) . . ?
C7 C8 Cl3B 123.7(3) . . ?
C7 C8 Cl3A 125.2(3) . . ?
C9 C8 Cl3B 124.7(3) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Cl3A 126.7(3) . . ?
N6 C9 C8 106.8(3) . . ?
N6 C9 C40 121.3(3) . . ?
C8 C9 C40 131.9(3) . . ?
C39 C34 C7 120.9(3) . . ?
C39 C34 C35 118.4(3) . . ?
C35 C34 C7 120.7(3) . . ?
C6B C5B Cl2B 129.1(18) . . ?
C6B C5B C4B 103.5(19) . . ?
C4B C5B Cl2B 126.9(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.6 . . ?
N4 C6B C28B 121.8(16) . . ?
C5B C6B N4 110(2) . . ?
C5B C6B C28B 128(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C40 C9 121.8(4) . . ?
C41 C40 C9 120.0(4) . . ?
C41 C40 C45 118.1(4) . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 C10 122.1(3) . . ?
C2 C1 C10 129.8(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
N2 C3 C2 107.7(3) . . ?
N2 C3 C16 120.1(3) . . ?
C2 C3 C16 132.0(3) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A C4A 124.2(5) . . ?
C27A C22A C4A 115.7(5) . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.5(5) . . ?
C41 C42 H42 119.8 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N3 C4B C5B 109.9(13) . . ?
N3 C4B C22B 121.0(11) . . ?
C5B C4B C22B 129.1(14) . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B C32B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C33B C28B C6B 118.9(10) . . ?
C33B C28B C29B 120.0 . . ?
C29B C28B C6B 121.0(10) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33A C28A C29A 120.0 . . ?
C33A C28A C6A 119.4(11) . . ?
C29A C28A C6A 120.2(11) . . ?
C28A C33A H33A 120.0 . . ?
C28A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C23B C22B C4B 122.1(4) . . ?
C23B C22B C27B 120.0 . . ?
C27B C22B C4B 117.9(4) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
N4 C6A C28A 123.3(17) . . ?
N4 C6A C5A 106(2) . . ?
C5A C6A C28A 131(2) . . ?
C6A C5A C4A 111(2) . . ?
C6A C5A Cl2A 127.8(18) . . ?
C4A C5A Cl2A 121.2(14) . . ?
N3 C4A C22A 118.9(10) . . ?
C5A C4A N3 103.8(14) . . ?
C5A C4A C22A 136.8(15) . . ?
O3 C1AA H1AA 109.5 . . ?
O3 C1AA H1AB 109.5 . . ?
O3 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O3 C48A H48A 109.5 . . ?
O3 C48A H48B 109.5 . . ?
O3 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O1 C46A H46A 109.5 . . ?
O1 C46A H46B 109.5 . . ?
O1 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
O1 C0AA H0AA 109.5 . . ?
O1 C0AA H0AB 109.5 . . ?
O1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 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
Cu2 N5 N6 Cu3 7.7(3) . . . . ?
Cu2 N5 N6 C9 -173.5(2) . . . . ?
Cu2 N5 C7 C8 171.8(3) . . . . ?
Cu2 N5 C7 C34 -7.4(5) . . . . ?
Cu2 N3 C4B C5B -161.2(10) . . . . ?
Cu2 N3 C4B C22B 20.4(11) . . . . ?
Cu2 N3 C4A C22A 31.7(12) . . . . ?
Cu2 N3 C4A C5A -155.1(8) . . . . ?
Cu1 N2 N1 Cu1 -19.5(3) . . . 2 ?
Cu1 N2 N1 C1 179.5(2) . . . . ?
Cu1 N2 C3 C2 -178.9(3) . . . . ?
Cu1 N2 C3 C16 6.0(6) . . . . ?
Cu1 N1 C1 C2 -154.6(3) 2 . . . ?
Cu1 N1 C1 C10 24.9(6) 2 . . . ?
Cu3 N4 N3 Cu2 7.3(3) . . . . ?
Cu3 N4 N3 C4B -165.3(5) . . . . ?
Cu3 N4 N3 C4A -144.6(5) . . . . ?
Cu3 N4 C6B C5B 150.1(11) . . . . ?
Cu3 N4 C6B C28B -23(3) . . . . ?
Cu3 N4 C6A C28A -43(2) . . . . ?
Cu3 N4 C6A C5A 143.6(11) . . . . ?
Cu3 N6 C9 C8 178.1(3) . . . . ?
Cu3 N6 C9 C40 -3.5(6) . . . . ?
Cl1B C2 C1 N1 -169.2(4) . . . . ?
Cl1B C2 C1 C10 11.4(7) . . . . ?
Cl1B C2 C3 N2 168.8(4) . . . . ?
Cl1B C2 C3 C16 -16.8(7) . . . . ?
Cl3B C8 C9 N6 159.8(4) . . . . ?
Cl3B C8 C9 C40 -18.5(7) . . . . ?
Cl2B C5B C6B N4 173.9(14) . . . . ?
Cl2B C5B C6B C28B -13(3) . . . . ?
Cl2B C5B C4B N3 -179.5(13) . . . . ?
Cl2B C5B C4B C22B -1(2) . . . . ?
N5 N6 C9 C8 -0.4(4) . . . . ?
N5 N6 C9 C40 178.0(3) . . . . ?
N5 C7 C8 Cl3B -160.0(3) . . . . ?
N5 C7 C8 C9 -0.8(4) . . . . ?
N5 C7 C8 Cl3A 177.6(3) . . . . ?
N5 C7 C34 C39 44.4(5) . . . . ?
N5 C7 C34 C35 -135.5(4) . . . . ?
N4 N3 C4B C5B 10.3(12) . . . . ?
N4 N3 C4B C22B -168.0(7) . . . . ?
N4 N3 C4A C22A 179.0(8) . . . . ?
N4 N3 C4A C5A -7.7(10) . . . . ?
N4 C6B C28B C33B 145.7(14) . . . . ?
N4 C6B C28B C29B -37(2) . . . . ?
N4 C6A C5A C4A -2(2) . . . . ?
N4 C6A C5A Cl2A 174.2(12) . . . . ?
N2 N1 C1 C2 -0.2(4) . . . . ?
N2 N1 C1 C10 179.3(3) . . . . ?
N1 N2 C3 C2 1.8(4) . . . . ?
N1 N2 C3 C16 -173.4(3) . . . . ?
N6 N5 C7 C8 0.5(4) . . . . ?
N6 N5 C7 C34 -178.7(3) . . . . ?
N6 C9 C40 C45 146.1(4) . . . . ?
N6 C9 C40 C41 -31.5(6) . . . . ?
C7 N5 N6 Cu3 -178.9(2) . . . . ?
C7 N5 N6 C9 0.0(4) . . . . ?
C7 C8 C9 N6 0.7(4) . . . . ?
C7 C8 C9 C40 -177.5(4) . . . . ?
C7 C34 C39 C38 -179.8(4) . . . . ?
C7 C34 C35 C36 -179.9(3) . . . . ?
C19 C18 C17 C16 0.2(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C16 C21 C20 C19 0.7(6) . . . . ?
C17 C16 C21 C20 -1.2(6) . . . . ?
C17 C16 C3 N2 129.2(4) . . . . ?
C17 C16 C3 C2 -44.6(6) . . . . ?
N3 N4 C6B C5B 3.8(18) . . . . ?
N3 N4 C6B C28B -169.5(15) . . . . ?
N3 N4 C6A C28A 170.4(13) . . . . ?
N3 N4 C6A C5A -3.1(19) . . . . ?
N3 C4B C22B C23B 60.5(12) . . . . ?
N3 C4B C22B C27B -120.5(7) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C10 C15 C14 C13 0.7(7) . . . . ?
C8 C7 C34 C39 -134.5(4) . . . . ?
C8 C7 C34 C35 45.6(6) . . . . ?
C8 C9 C40 C45 -35.9(7) . . . . ?
C8 C9 C40 C41 146.5(4) . . . . ?
C9 C40 C45 C44 179.7(5) . . . . ?
C9 C40 C41 C42 178.7(4) . . . . ?
C34 C7 C8 Cl3B 19.0(7) . . . . ?
C34 C7 C8 C9 178.3(4) . . . . ?
C34 C7 C8 Cl3A -3.3(6) . . . . ?
C34 C39 C38 C37 -0.2(7) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C5B C6B C28B C33B -26(3) . . . . ?
C5B C6B C28B C29B 150.6(18) . . . . ?
C5B C4B C22B C23B -117.5(13) . . . . ?
C5B C4B C22B C27B 61.5(16) . . . . ?
C11 C10 C1 N1 126.0(4) . . . . ?
C11 C10 C1 C2 -54.5(6) . . . . ?
C11 C10 C15 C14 -1.8(6) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C39 C34 C35 C36 0.2(5) . . . . ?
C6B N4 N3 Cu2 164.0(10) . . . . ?
C6B N4 N3 C4B -8.6(11) . . . . ?
C6B C5B C4B N3 -7.2(18) . . . . ?
C6B C5B C4B C22B 171.0(13) . . . . ?
C6B C28B C29B C30B -176.8(11) . . . . ?
C35 C34 C39 C38 0.1(6) . . . . ?
C35 C36 C37 C38 0.2(7) . . . . ?
C21 C16 C17 C18 0.8(6) . . . . ?
C21 C16 C3 N2 -45.2(5) . . . . ?
C21 C16 C3 C2 141.0(4) . . . . ?
C20 C19 C18 C17 -0.7(6) . . . . ?
C40 C45 C44 C43 1.8(10) . . . . ?
C1 C2 C3 N2 -1.9(5) . . . . ?
C1 C2 C3 C16 172.5(4) . . . . ?
C1 C10 C11 C12 -176.3(4) . . . . ?
C1 C10 C15 C14 175.9(4) . . . . ?
C15 C10 C11 C12 1.5(6) . . . . ?
C15 C10 C1 N1 -51.7(6) . . . . ?
C15 C10 C1 C2 127.7(5) . . . . ?
C15 C14 C13 C12 0.8(8) . . . . ?
C3 N2 N1 Cu1 159.9(2) . . . 2 ?
C3 N2 N1 C1 -1.0(4) . . . . ?
C3 C2 C1 N1 1.2(5) . . . . ?
C3 C2 C1 C10 -178.2(4) . . . . ?
C3 C16 C17 C18 -173.8(4) . . . . ?
C3 C16 C21 C20 173.2(3) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C23A C22A C4A N3 35.9(13) . . . . ?
C23A C22A C4A C5A -134.5(13) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C27A C22A C4A N3 -141.1(6) . . . . ?
C27A C22A C4A C5A 48.5(18) . . . . ?
C43 C42 C41 C40 1.6(7) . . . . ?
C42 C43 C44 C45 0.9(10) . . . . ?
C36 C37 C38 C39 0.1(8) . . . . ?
C45 C40 C41 C42 1.1(7) . . . . ?
C44 C43 C42 C41 -2.5(8) . . . . ?
C4B C5B C6B N4 2(2) . . . . ?
C4B C5B C6B C28B 174.6(18) . . . . ?
C4B C22B C23B C24B 179.0(9) . . . . ?
C4B C22B C27B C26B -179.0(8) . . . . ?
C41 C40 C45 C44 -2.7(8) . . . . ?
C32B C33B C28B C6B 176.8(11) . . . . ?
C32B C33B C28B C29B 0.0 . . . . ?
C33B C32B C31B C30B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C28A C33A C32A C31A 0.0 . . . . ?
C28A C6A C5A C4A -175.3(19) . . . . ?
C28A C6A C5A Cl2A 1(3) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C33A C28A C6A N4 -25(2) . . . . ?
C33A C28A C6A C5A 147(2) . . . . ?
C33A C32A C31A C30A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C29A C28A C6A N4 147.7(15) . . . . ?
C29A C28A C6A C5A -41(3) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C22B C27B C26B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C22B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C6A N4 N3 Cu2 159.0(12) . . . . ?
C6A N4 N3 C4A 7.1(13) . . . . ?
C6A C28A C33A C32A 172.8(11) . . . . ?
C6A C28A C29A C30A -172.8(11) . . . . ?
C6A C5A C4A N3 6.5(18) . . . . ?
C6A C5A C4A C22A 177.8(15) . . . . ?
C4A C22A C23A C24A -176.9(9) . . . . ?
C4A C22A C27A C26A 177.1(8) . . . . ?
Cl2A C5A C4A N3 -170.5(10) . . . . ?
Cl2A C5A C4A C22A 1(2) . . . . ?
Cl3A C8 C9 N6 -177.6(3) . . . . ?
Cl3A C8 C9 C40 4.2(7) . . . . ?
Cl1A C2 C1 N1 170.8(4) . . . . ?
Cl1A C2 C1 C10 -8.7(7) . . . . ?
Cl1A C2 C3 N2 -170.6(4) . . . . ?
Cl1A C2 C3 C16 3.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
