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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_nd1610
_database_code_depnum_ccdc_archive 'CCDC 1588824'
_audit_update_record             
;
2017-12-03 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Cu N4, C18 H12 N2, Cl O4'
_chemical_formula_sum            'C54 H36 Cl Cu N6 O4'
_chemical_formula_weight         931.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.7519(7)
_cell_length_b                   10.7132(6)
_cell_length_c                   14.1096(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.732(2)
_cell_angle_gamma                90
_cell_volume                     2059.82(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6161
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.63

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9002
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            23184
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5155
_reflns_number_gt                4156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.1302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5155
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 0.64285(3) 0.2500 0.01772(9) Uani 1 2 d S T P . .
N1 N 0.61940(10) 0.56606(13) 0.21106(10) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.67314(10) 0.74178(13) 0.33462(10) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.59731(12) 0.47533(16) 0.14320(12) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.67221(13) 0.42927(17) 0.09410(13) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.7372 0.4604 0.1087 0.024 Uiso 1 1 calc R U . . .
C3 C 0.65154(14) 0.33981(17) 0.02542(13) 0.0230(4) Uani 1 1 d . . . . .
H3 H 0.7023 0.3092 -0.0077 0.028 Uiso 1 1 calc R U . . .
C4 C 0.55594(14) 0.29271(17) 0.00333(14) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.5426 0.2305 -0.0446 0.029 Uiso 1 1 calc R U . . .
C5 C 0.48218(13) 0.33544(17) 0.05010(13) 0.0225(4) Uani 1 1 d . . . . .
H5 H 0.4179 0.3022 0.0350 0.027 Uiso 1 1 calc R U . . .
C6 C 0.50052(12) 0.42887(16) 0.12083(13) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.42787(12) 0.47990(17) 0.17009(13) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.3622 0.4508 0.1568 0.025 Uiso 1 1 calc R U . . .
C8 C 0.45067(12) 0.57041(17) 0.23658(13) 0.0200(4) Uani 1 1 d . . . . .
H8 H 0.4013 0.6055 0.2695 0.024 Uiso 1 1 calc R U . . .
C9 C 0.54839(12) 0.61169(16) 0.25619(13) 0.0172(3) Uani 1 1 d . . . . .
C10 C 0.57908(12) 0.71024(16) 0.32739(13) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.51450(12) 0.76671(17) 0.38431(13) 0.0200(4) Uani 1 1 d . . . . .
H11 H 0.4473 0.7434 0.3773 0.024 Uiso 1 1 calc R U . . .
C12 C 0.54980(12) 0.85483(17) 0.44929(13) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.5073 0.8918 0.4892 0.025 Uiso 1 1 calc R U . . .
C13 C 0.64912(13) 0.89186(16) 0.45797(13) 0.0189(4) Uani 1 1 d . . . . .
C14 C 0.69128(13) 0.98230(17) 0.52388(13) 0.0227(4) Uani 1 1 d . . . . .
H14 H 0.6526 1.0201 0.5669 0.027 Uiso 1 1 calc R U . . .
C15 C 0.78707(13) 1.01555(17) 0.52605(14) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.8150 1.0762 0.5707 0.029 Uiso 1 1 calc R U . . .
C16 C 0.84463(13) 0.96059(18) 0.46260(14) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.9107 0.9868 0.4632 0.030 Uiso 1 1 calc R U . . .
C17 C 0.80745(13) 0.87036(17) 0.40029(14) 0.0219(4) Uani 1 1 d . . . . .
H17 H 0.8479 0.8321 0.3590 0.026 Uiso 1 1 calc R U . . .
C18 C 0.70862(12) 0.83380(16) 0.39723(12) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.44403(11) 0.60789(14) 0.57194(11) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.46903(13) 0.70194(17) 0.63588(13) 0.0221(4) Uani 1 1 d . . . . .
C20 C 0.39343(14) 0.76681(18) 0.67270(14) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.3271 0.7425 0.6547 0.031 Uiso 1 1 calc R U . . .
C21 C 0.41463(15) 0.86431(19) 0.73404(15) 0.0297(4) Uani 1 1 d . . . . .
H21 H 0.3630 0.9072 0.7587 0.036 Uiso 1 1 calc R U . . .
C22 C 0.51252(15) 0.90179(19) 0.76101(15) 0.0298(4) Uani 1 1 d . . . . .
H22 H 0.5265 0.9707 0.8030 0.036 Uiso 1 1 calc R U . . .
C23 C 0.58687(14) 0.84019(18) 0.72750(14) 0.0268(4) Uani 1 1 d . . . . .
H23 H 0.6527 0.8660 0.7467 0.032 Uiso 1 1 calc R U . . .
C24 C 0.56788(13) 0.73817(18) 0.66450(13) 0.0236(4) Uani 1 1 d . . . . .
C25 C 0.64109(14) 0.67009(18) 0.62662(15) 0.0258(4) Uani 1 1 d . . . . .
H25 H 0.7083 0.6901 0.6451 0.031 Uiso 1 1 calc R U . . .
C26 C 0.61603(13) 0.57558(18) 0.56360(14) 0.0254(4) Uani 1 1 d . . . . .
H26 H 0.6651 0.5284 0.5383 0.030 Uiso 1 1 calc R U . . .
C27 C 0.51507(13) 0.54903(17) 0.53643(13) 0.0224(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2500 0.79709(6) 0.2500 0.02928(16) Uani 1 2 d S T P . .
O1 O 0.23009(9) 0.72132(14) 0.16666(9) 0.0278(3) Uani 1 1 d . . . . .
O2 O 0.33355(19) 0.8718(2) 0.24318(16) 0.1049(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9847(14) 2_655 ?
Cu1 N1 1.9847(14) . ?
Cu1 N2 2.0013(14) . ?
Cu1 N2 2.0013(14) 2_655 ?
N1 C9 1.329(2) . ?
N1 C1 1.370(2) . ?
N2 C10 1.327(2) . ?
N2 C18 1.369(2) . ?
C1 C2 1.406(2) . ?
C1 C6 1.416(2) . ?
C2 C3 1.365(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(2) . ?
C7 C8 1.356(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.479(2) . ?
C10 C11 1.411(2) . ?
C11 C12 1.359(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.412(2) . ?
C12 H12 0.9500 . ?
C13 C18 1.407(2) . ?
C13 C14 1.412(3) . ?
C14 C15 1.361(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(2) . ?
C17 H17 0.9500 . ?
N3 C27 1.317(2) . ?
N3 C19 1.365(2) . ?
C19 C20 1.407(3) . ?
C19 C24 1.419(2) . ?
C20 C21 1.363(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.355(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C25 C26 1.361(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.419(3) . ?
C26 H26 0.9500 . ?
C27 C27 1.489(4) 3_666 ?
Cl1 O2 1.4144(19) 2 ?
Cl1 O2 1.4145(19) . ?
Cl1 O1 1.4248(13) 2 ?
Cl1 O1 1.4248(13) . ?

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
N1 Cu1 N1 131.02(8) 2_655 . ?
N1 Cu1 N2 125.82(6) 2_655 . ?
N1 Cu1 N2 81.59(6) . . ?
N1 Cu1 N2 81.59(6) 2_655 2_655 ?
N1 Cu1 N2 125.82(6) . 2_655 ?
N2 Cu1 N2 116.05(8) . 2_655 ?
C9 N1 C1 119.21(14) . . ?
C9 N1 Cu1 114.26(11) . . ?
C1 N1 Cu1 126.52(11) . . ?
C10 N2 C18 119.46(15) . . ?
C10 N2 Cu1 114.00(11) . . ?
C18 N2 Cu1 126.53(11) . . ?
N1 C1 C2 119.04(15) . . ?
N1 C1 C6 121.24(15) . . ?
C2 C1 C6 119.72(16) . . ?
C3 C2 C1 119.98(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.62(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.54(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.46(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 123.72(16) . . ?
C7 C6 C1 117.61(16) . . ?
C5 C6 C1 118.67(16) . . ?
C8 C7 C6 120.51(16) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.12(16) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.31(16) . . ?
N1 C9 C10 115.28(14) . . ?
C8 C9 C10 122.40(15) . . ?
N2 C10 C11 121.90(16) . . ?
N2 C10 C9 114.83(15) . . ?
C11 C10 C9 123.27(15) . . ?
C12 C11 C10 119.12(16) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.47(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C18 C13 C12 117.27(16) . . ?
C18 C13 C14 118.92(16) . . ?
C12 C13 C14 123.81(16) . . ?
C15 C14 C13 120.31(17) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.24(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 121.07(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.64(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N2 C18 C13 121.70(15) . . ?
N2 C18 C17 118.57(16) . . ?
C13 C18 C17 119.73(16) . . ?
C27 N3 C19 118.10(15) . . ?
N3 C19 C20 118.40(16) . . ?
N3 C19 C24 122.44(17) . . ?
C20 C19 C24 119.14(17) . . ?
C21 C20 C19 120.50(18) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.37(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.41(19) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.86(18) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 124.07(17) . . ?
C25 C24 C19 117.23(17) . . ?
C23 C24 C19 118.70(17) . . ?
C26 C25 C24 120.20(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 118.58(18) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N3 C27 C26 123.38(17) . . ?
N3 C27 C27 116.7(2) . 3_666 ?
C26 C27 C27 120.0(2) . 3_666 ?
O2 Cl1 O2 111.0(3) 2 . ?
O2 Cl1 O1 109.51(13) 2 2 ?
O2 Cl1 O1 108.13(9) . 2 ?
O2 Cl1 O1 108.13(9) 2 . ?
O2 Cl1 O1 109.51(13) . . ?
O1 Cl1 O1 110.54(12) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 178.59(16) . . . . ?
Cu1 N1 C1 C2 -0.2(2) . . . . ?
C9 N1 C1 C6 -0.4(2) . . . . ?
Cu1 N1 C1 C6 -179.21(12) . . . . ?
N1 C1 C2 C3 -179.26(16) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C7 178.18(18) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
N1 C1 C6 C7 0.5(3) . . . . ?
C2 C1 C6 C7 -178.47(16) . . . . ?
N1 C1 C6 C5 179.90(16) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C5 C6 C7 C8 -179.35(17) . . . . ?
C1 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C1 N1 C9 C8 -0.2(3) . . . . ?
Cu1 N1 C9 C8 178.70(13) . . . . ?
C1 N1 C9 C10 -179.34(14) . . . . ?
Cu1 N1 C9 C10 -0.41(19) . . . . ?
C7 C8 C9 N1 0.7(3) . . . . ?
C7 C8 C9 C10 179.79(16) . . . . ?
C18 N2 C10 C11 -1.6(3) . . . . ?
Cu1 N2 C10 C11 177.53(13) . . . . ?
C18 N2 C10 C9 178.80(14) . . . . ?
Cu1 N2 C10 C9 -2.03(19) . . . . ?
N1 C9 C10 N2 1.6(2) . . . . ?
C8 C9 C10 N2 -177.47(16) . . . . ?
N1 C9 C10 C11 -177.92(16) . . . . ?
C8 C9 C10 C11 3.0(3) . . . . ?
N2 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 178.68(16) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 C18 -0.1(3) . . . . ?
C11 C12 C13 C14 -179.76(18) . . . . ?
C18 C13 C14 C15 2.2(3) . . . . ?
C12 C13 C14 C15 -178.13(17) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 -2.4(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C10 N2 C18 C13 3.3(2) . . . . ?
Cu1 N2 C18 C13 -175.77(12) . . . . ?
C10 N2 C18 C17 -176.78(16) . . . . ?
Cu1 N2 C18 C17 4.2(2) . . . . ?
C12 C13 C18 N2 -2.4(3) . . . . ?
C14 C13 C18 N2 177.25(16) . . . . ?
C12 C13 C18 C17 177.68(16) . . . . ?
C14 C13 C18 C17 -2.7(3) . . . . ?
C16 C17 C18 N2 -179.30(17) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C27 N3 C19 C20 178.80(17) . . . . ?
C27 N3 C19 C24 0.3(3) . . . . ?
N3 C19 C20 C21 -177.62(18) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 179.80(19) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
N3 C19 C24 C25 -2.1(3) . . . . ?
C20 C19 C24 C25 179.44(18) . . . . ?
N3 C19 C24 C23 177.07(17) . . . . ?
C20 C19 C24 C23 -1.4(3) . . . . ?
C23 C24 C25 C26 -177.70(19) . . . . ?
C19 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C19 N3 C27 C26 2.2(3) . . . . ?
C19 N3 C27 C27 -177.26(19) . . . 3_666 ?
C25 C26 C27 N3 -2.8(3) . . . . ?
C25 C26 C27 C27 176.6(2) . . . 3_666 ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_nd1611
_database_code_depnum_ccdc_archive 'CCDC 1588825'
_audit_update_record             
;
2017-12-03 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;

_vrf_PLAT306_nd1611              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: five locations for presumed water molecules were observed within
a difference Fourier map. However they were no well-defined and hydrogen atoms
could not be located. 
;
_vrf_PLAT430_nd1611              
;
PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..       2.57 Ang.  
RESPONSE: O4W and O5W are partial occupancy waters of crystallization. Presumably
they are both not occupied simultaneously. This alert is a result of the
average image across the crystal that is observed with a structural analysis.
;
_vrf_PLAT987_nd1611              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack x parameter is 0.013(3). Even considering the s.u. value
this vlaue is not "much greater" than zero as reported by the alert. It is
quite close to zero and indicates the correct enantiomorph of the space
group.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Cl Cu N4, Cl O4, 2.5(H2 O)'
_chemical_formula_sum            'C36 H29 Cl Cu N4 O5.25'
_chemical_formula_weight         700.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.1241(11)
_cell_length_b                   14.4166(11)
_cell_length_c                   15.9927(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.416(3)
_cell_angle_gamma                90
_cell_volume                     3167.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.77

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7884
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            50516
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.309
_diffrn_reflns_theta_max         27.254
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14098
_reflns_number_gt                12844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+0.6984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14098
_refine_ls_number_parameters     854
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.93878(3) 0.58131(3) 0.10758(3) 0.02316(12) Uani 1 1 d . . . . .
N1 N 1.0702(3) 0.5335(3) 0.1739(2) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.9572(3) 0.6636(3) 0.2120(2) 0.0291(8) Uani 1 1 d . . . . .
N3 N 0.8167(2) 0.5018(2) 0.0788(2) 0.0182(6) Uani 1 1 d . . . . .
N4 N 0.8993(2) 0.6036(2) -0.01967(19) 0.0197(6) Uani 1 1 d . . . . .
C1 C 1.1269(3) 0.4677(3) 0.1493(3) 0.0334(10) Uani 1 1 d . . . . .
C2 C 1.1052(4) 0.4387(4) 0.0637(3) 0.0465(13) Uani 1 1 d . . . . .
H2 H 1.0505 0.4639 0.0241 0.056 Uiso 1 1 calc R U . . .
C3 C 1.1619(4) 0.3750(5) 0.0369(4) 0.0580(16) Uani 1 1 d . . . . .
H3 H 1.1472 0.3574 -0.0219 0.070 Uiso 1 1 calc R U . . .
C4 C 1.2410(4) 0.3343(4) 0.0932(5) 0.0551(16) Uani 1 1 d . . . . .
H4 H 1.2792 0.2889 0.0733 0.066 Uiso 1 1 calc R U . . .
C5 C 1.2628(4) 0.3605(4) 0.1770(6) 0.062(2) Uani 1 1 d . . . . .
H5 H 1.3163 0.3322 0.2157 0.074 Uiso 1 1 calc R U . . .
C6 C 1.2083(4) 0.4284(4) 0.2081(4) 0.0502(16) Uani 1 1 d . . . . .
C7 C 1.2273(5) 0.4584(5) 0.2923(5) 0.069(2) Uani 1 1 d . . . . .
H7 H 1.2788 0.4311 0.3339 0.082 Uiso 1 1 calc R U . . .
C8 C 1.1732(5) 0.5261(5) 0.3156(4) 0.0616(19) Uani 1 1 d . . . . .
H8 H 1.1882 0.5476 0.3733 0.074 Uiso 1 1 calc R U . . .
C9 C 1.0938(4) 0.5659(4) 0.2548(3) 0.0384(12) Uani 1 1 d . . . . .
C10 C 1.0346(4) 0.6406(4) 0.2741(3) 0.0366(11) Uani 1 1 d . . . . .
C11 C 1.0562(4) 0.6852(5) 0.3545(3) 0.0483(14) Uani 1 1 d . . . . .
H11 H 1.1103 0.6658 0.3981 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9997(5) 0.7557(5) 0.3693(3) 0.0527(17) Uani 1 1 d . . . . .
H12 H 1.0151 0.7873 0.4228 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9183(4) 0.7823(4) 0.3058(3) 0.0432(13) Uani 1 1 d . . . . .
C14 C 0.8535(5) 0.8530(4) 0.3175(4) 0.0544(16) Uani 1 1 d . . . . .
H14 H 0.8649 0.8860 0.3704 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7757(5) 0.8738(4) 0.2540(5) 0.0562(16) Uani 1 1 d . . . . .
H15 H 0.7338 0.9230 0.2619 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7550(4) 0.8236(4) 0.1755(4) 0.0461(13) Uani 1 1 d . . . . .
H16 H 0.6986 0.8380 0.1321 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8153(4) 0.7555(3) 0.1624(3) 0.0372(11) Uani 1 1 d . . . . .
H17 H 0.8016 0.7225 0.1096 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8984(4) 0.7330(3) 0.2266(3) 0.0325(10) Uani 1 1 d . . . . .
C19 C 0.7806(3) 0.4474(3) 0.1331(2) 0.0210(7) Uani 1 1 d . . . . .
C21 C 0.7903(3) 0.3947(3) 0.2774(3) 0.0287(9) Uani 1 1 d . . . . .
H21 H 0.8199 0.3971 0.3371 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8239(3) 0.4504(3) 0.2217(2) 0.0245(8) Uani 1 1 d . . . . .
H20 H 0.8767 0.4914 0.2428 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7018(3) 0.3865(3) 0.1033(3) 0.0297(9) Uani 1 1 d . . . . .
C23 C 0.6690(4) 0.3298(4) 0.1618(3) 0.0420(12) Uani 1 1 d . . . . .
H23 H 0.6163 0.2883 0.1421 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7130(4) 0.3343(4) 0.2475(3) 0.0361(10) Uani 1 1 d . . . . .
H22 H 0.6905 0.2958 0.2870 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6601(3) 0.3857(4) 0.0141(3) 0.0379(12) Uani 1 1 d . . . . .
H25 H 0.6075 0.3450 -0.0087 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8169(3) 0.5633(3) -0.0583(2) 0.0199(7) Uani 1 1 d . . . . .
C27 C 0.7737(3) 0.5008(3) -0.0042(2) 0.0198(7) Uani 1 1 d . . . . .
C26 C 0.6945(3) 0.4422(3) -0.0385(3) 0.0302(9) Uani 1 1 d . . . . .
H26 H 0.6657 0.4427 -0.0984 0.036 Uiso 1 1 calc R U . . .
C29 C 0.7724(3) 0.5789(3) -0.1460(2) 0.0238(8) Uani 1 1 d . . . . .
H29 H 0.7122 0.5499 -0.1716 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8165(3) 0.6354(3) -0.1928(3) 0.0275(9) Uani 1 1 d . . . . .
H30 H 0.7868 0.6478 -0.2513 0.033 Uiso 1 1 calc R U . . .
C31 C 0.9063(3) 0.6756(3) -0.1544(3) 0.0261(8) Uani 1 1 d . . . . .
C32 C 0.9590(4) 0.7330(3) -0.1993(3) 0.0375(11) Uani 1 1 d . . . . .
H32 H 0.9328 0.7465 -0.2583 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0450(5) 0.7684(4) -0.1597(3) 0.0466(14) Uani 1 1 d . . . . .
H33 H 1.0791 0.8072 -0.1908 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0864(4) 0.7491(4) -0.0718(3) 0.0447(13) Uani 1 1 d . . . . .
H34 H 1.1479 0.7746 -0.0447 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0384(3) 0.6946(3) -0.0265(3) 0.0321(10) Uani 1 1 d . . . . .
H35 H 1.0665 0.6813 0.0322 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9466(3) 0.6576(3) -0.0664(2) 0.0231(8) Uani 1 1 d . . . . .
Cu2 Cu 0.68007(4) 0.40660(3) 0.55257(3) 0.02407(12) Uani 1 1 d . . . . .
N5 N 0.7064(3) 0.4922(2) 0.4644(2) 0.0225(7) Uani 1 1 d . . . . .
N6 N 0.8091(3) 0.4566(3) 0.6178(2) 0.0260(7) Uani 1 1 d . . . . .
N7 N 0.5783(2) 0.4013(3) 0.6213(2) 0.0248(7) Uani 1 1 d . . . . .
N8 N 0.6548(3) 0.2708(2) 0.5455(2) 0.0248(7) Uani 1 1 d . . . . .
C37 C 0.6475(3) 0.5054(3) 0.3848(3) 0.0260(8) Uani 1 1 d . . . . .
C38 C 0.5639(3) 0.4510(3) 0.3595(3) 0.0311(9) Uani 1 1 d . . . . .
H38 H 0.5476 0.4066 0.3976 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5058(4) 0.4628(4) 0.2786(3) 0.0410(12) Uani 1 1 d . . . . .
H39 H 0.4486 0.4264 0.2610 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5297(4) 0.5279(4) 0.2214(3) 0.0430(12) Uani 1 1 d . . . . .
H40 H 0.4889 0.5344 0.1654 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6104(4) 0.5815(4) 0.2452(3) 0.0382(10) Uani 1 1 d . . . . .
H41 H 0.6255 0.6257 0.2063 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6714(3) 0.5716(3) 0.3277(3) 0.0303(9) Uani 1 1 d . . . . .
C43 C 0.7570(4) 0.6227(3) 0.3562(3) 0.0364(10) Uani 1 1 d . . . . .
H43 H 0.7747 0.6683 0.3197 0.044 Uiso 1 1 calc R U . . .
C44 C 0.8146(3) 0.6079(3) 0.4350(3) 0.0335(10) Uani 1 1 d . . . . .
H44 H 0.8728 0.6426 0.4540 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7880(3) 0.5413(3) 0.4884(3) 0.0254(8) Uani 1 1 d . . . . .
C46 C 0.8470(3) 0.5200(3) 0.5769(3) 0.0255(8) Uani 1 1 d . . . . .
C47 C 0.9367(3) 0.5636(4) 0.6121(3) 0.0347(10) Uani 1 1 d . . . . .
H47 H 0.9625 0.6085 0.5801 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9853(3) 0.5399(4) 0.6928(3) 0.0376(11) Uani 1 1 d . . . . .
H48 H 1.0456 0.5691 0.7179 0.045 Uiso 1 1 calc R U . . .
C49 C 0.9472(3) 0.4726(3) 0.7395(3) 0.0315(10) Uani 1 1 d . . . . .
C50 C 0.9926(4) 0.4450(4) 0.8244(3) 0.0403(12) Uani 1 1 d . . . . .
H50 H 1.0529 0.4719 0.8528 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9501(4) 0.3803(4) 0.8650(3) 0.0440(13) Uani 1 1 d . . . . .
H51 H 0.9807 0.3626 0.9221 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8623(4) 0.3392(4) 0.8245(3) 0.0406(12) Uani 1 1 d . . . . .
H52 H 0.8339 0.2934 0.8537 0.049 Uiso 1 1 calc R U . . .
C53 C 0.8168(4) 0.3647(3) 0.7426(3) 0.0331(10) Uani 1 1 d . . . . .
H53 H 0.7569 0.3364 0.7150 0.040 Uiso 1 1 calc R U . . .
C54 C 0.8579(3) 0.4318(3) 0.6998(3) 0.0284(9) Uani 1 1 d . . . . .
C55 C 0.5525(3) 0.4741(3) 0.6661(2) 0.0254(8) Uani 1 1 d . . . . .
C56 C 0.5750(3) 0.5649(3) 0.6458(3) 0.0278(9) Uani 1 1 d . . . . .
H56 H 0.6075 0.5755 0.6009 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5505(3) 0.6378(4) 0.6903(3) 0.0340(10) Uani 1 1 d . . . . .
H57 H 0.5649 0.6993 0.6758 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5036(4) 0.6225(4) 0.7586(3) 0.0399(12) Uani 1 1 d . . . . .
H58 H 0.4872 0.6737 0.7898 0.048 Uiso 1 1 calc R U . . .
C59 C 0.4822(4) 0.5359(5) 0.7792(3) 0.0439(13) Uani 1 1 d . . . . .
H59 H 0.4514 0.5267 0.8255 0.053 Uiso 1 1 calc R U . . .
C60 C 0.5045(3) 0.4589(4) 0.7340(3) 0.0325(10) Uani 1 1 d . . . . .
C61 C 0.4854(4) 0.3665(4) 0.7529(3) 0.0424(12) Uani 1 1 d . . . . .
H61 H 0.4567 0.3532 0.7997 0.051 Uiso 1 1 calc R U . . .
C62 C 0.5076(4) 0.2968(4) 0.7046(3) 0.0399(11) Uani 1 1 d . . . . .
H62 H 0.4908 0.2348 0.7150 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5558(3) 0.3160(3) 0.6388(3) 0.0291(9) Uani 1 1 d . . . . .
C64 C 0.5907(3) 0.2420(3) 0.5890(3) 0.0289(9) Uani 1 1 d . . . . .
C65 C 0.5605(4) 0.1499(3) 0.5889(3) 0.0363(11) Uani 1 1 d . . . . .
H65 H 0.5154 0.1315 0.6215 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5974(3) 0.0866(4) 0.5410(3) 0.0384(11) Uani 1 1 d . . . . .
H66 H 0.5765 0.0238 0.5392 0.046 Uiso 1 1 calc R U . . .
C67 C 0.6656(4) 0.1137(3) 0.4948(3) 0.0337(10) Uani 1 1 d . . . . .
C68 C 0.7093(4) 0.0522(3) 0.4468(3) 0.0433(13) Uani 1 1 d . . . . .
H68 H 0.6902 -0.0112 0.4424 0.052 Uiso 1 1 calc R U . . .
C69 C 0.7783(4) 0.0823(4) 0.4068(3) 0.0485(13) Uani 1 1 d . . . . .
H69 H 0.8072 0.0398 0.3747 0.058 Uiso 1 1 calc R U . . .
C70 C 0.8077(4) 0.1761(4) 0.4124(3) 0.0403(12) Uani 1 1 d . . . . .
H70 H 0.8569 0.1964 0.3850 0.048 Uiso 1 1 calc R U . . .
C71 C 0.7652(3) 0.2374(3) 0.4573(3) 0.0308(9) Uani 1 1 d . . . . .
H71 H 0.7841 0.3008 0.4604 0.037 Uiso 1 1 calc R U . . .
C72 C 0.6942(3) 0.2075(3) 0.4987(3) 0.0268(9) Uani 1 1 d . . . . .
Cl1 Cl 0.54081(11) 0.68989(10) 0.00963(8) 0.0468(3) Uani 1 1 d . . . . .
O1 O 0.5170(4) 0.7252(3) 0.0851(2) 0.0622(13) Uani 1 1 d . . . . .
O2 O 0.5577(4) 0.7656(4) -0.0418(4) 0.0786(16) Uani 1 1 d . . . . .
O3 O 0.6210(9) 0.6341(9) 0.0310(4) 0.226(7) Uani 1 1 d . . . . .
O4 O 0.4622(5) 0.6442(5) -0.0404(4) 0.101(2) Uani 1 1 d . . . . .
Cl2 Cl 0.31271(9) 0.27902(9) 0.45996(8) 0.0378(3) Uani 1 1 d . . . . .
O5 O 0.2518(4) 0.2420(4) 0.3844(3) 0.0772(16) Uani 1 1 d . . . . .
O6 O 0.3813(3) 0.3397(3) 0.4378(3) 0.0658(13) Uani 1 1 d . . . . .
O7 O 0.3619(3) 0.2049(3) 0.5107(3) 0.0631(12) Uani 1 1 d . . . . .
O8 O 0.2535(4) 0.3272(4) 0.5066(4) 0.0771(15) Uani 1 1 d . . . . .
O1W O 0.0442(4) 0.3279(6) 0.4323(3) 0.108(3) Uani 1 1 d . . . . .
O2W O 0.5850(7) 0.9500(7) 0.0279(6) 0.060(2) Uiso 0.5 1 d . . P . .
O3W O 0.7089(10) 0.1754(10) 0.9048(9) 0.093(4) Uiso 0.5 1 d . . P . .
O4W O 0.7482(14) 1.0480(14) 0.0374(13) 0.065(5) Uiso 0.25 1 d . . P . .
O5W O 1.2177(16) 0.6011(17) 0.8039(15) 0.078(6) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.007(3) . ?
Cu1 N2 2.016(4) . ?
Cu1 N3 2.033(3) . ?
Cu1 N1 2.033(4) . ?
N1 C9 1.343(6) . ?
N1 C1 1.357(7) . ?
N2 C10 1.337(6) . ?
N2 C18 1.353(6) . ?
N3 C27 1.325(5) . ?
N3 C19 1.355(5) . ?
N4 C28 1.319(5) . ?
N4 C36 1.358(5) . ?
C1 C2 1.396(8) . ?
C1 C6 1.423(6) . ?
C2 C3 1.351(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(10) . ?
C7 C8 1.343(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.439(8) . ?
C10 C11 1.406(7) . ?
C11 C12 1.346(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(9) . ?
C13 C18 1.423(6) . ?
C14 C15 1.347(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.348(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(8) . ?
C17 H17 0.9500 . ?
C19 C20 1.407(5) . ?
C19 C24 1.411(6) . ?
C21 C20 1.363(6) . ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C24 C23 1.400(6) . ?
C24 C25 1.411(7) . ?
C23 C22 1.368(7) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.340(7) . ?
C25 H25 0.9500 . ?
C28 C29 1.415(5) . ?
C28 C27 1.476(5) . ?
C27 C26 1.407(6) . ?
C26 H26 0.9500 . ?
C29 C30 1.353(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(6) . ?
C30 H30 0.9500 . ?
C31 C36 1.414(5) . ?
C31 C32 1.416(6) . ?
C32 C33 1.335(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.418(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.353(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(6) . ?
C35 H35 0.9500 . ?
Cu2 N5 1.973(3) . ?
Cu2 N8 1.989(4) . ?
Cu2 N7 2.003(3) . ?
Cu2 N6 2.012(4) . ?
N5 C45 1.331(6) . ?
N5 C37 1.363(5) . ?
N6 C46 1.308(6) . ?
N6 C54 1.380(5) . ?
N7 C63 1.316(6) . ?
N7 C55 1.368(6) . ?
N8 C64 1.330(6) . ?
N8 C72 1.377(6) . ?
C37 C38 1.396(6) . ?
C37 C42 1.415(6) . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.356(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(7) . ?
C43 C44 1.350(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.499(6) . ?
C46 C47 1.409(6) . ?
C47 C48 1.358(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(7) . ?
C48 H48 0.9500 . ?
C49 C54 1.404(7) . ?
C49 C50 1.417(7) . ?
C50 C51 1.354(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.369(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(7) . ?
C53 H53 0.9500 . ?
C55 C56 1.404(6) . ?
C55 C60 1.424(6) . ?
C56 C57 1.358(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.419(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.344(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.406(8) . ?
C61 C62 1.348(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.407(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.482(7) . ?
C64 C65 1.394(7) . ?
C65 C66 1.370(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.405(7) . ?
C67 C72 1.408(6) . ?
C68 C69 1.356(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.411(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.362(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.391(7) . ?
C71 H71 0.9500 . ?
Cl1 O3 1.367(6) . ?
Cl1 O4 1.376(6) . ?
Cl1 O2 1.419(6) . ?
Cl1 O1 1.420(4) . ?
Cl2 O6 1.411(5) . ?
Cl2 O5 1.415(4) . ?
Cl2 O7 1.421(5) . ?
Cl2 O8 1.424(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N2 134.24(14) . . ?
N4 Cu1 N3 80.75(13) . . ?
N2 Cu1 N3 117.33(14) . . ?
N4 Cu1 N1 126.07(14) . . ?
N2 Cu1 N1 80.83(16) . . ?
N3 Cu1 N1 123.44(14) . . ?
C9 N1 C1 119.5(4) . . ?
C9 N1 Cu1 112.1(3) . . ?
C1 N1 Cu1 127.9(3) . . ?
C10 N2 C18 119.0(4) . . ?
C10 N2 Cu1 113.3(3) . . ?
C18 N2 Cu1 127.7(3) . . ?
C27 N3 C19 118.9(3) . . ?
C27 N3 Cu1 113.6(3) . . ?
C19 N3 Cu1 127.3(3) . . ?
C28 N4 C36 119.2(3) . . ?
C28 N4 Cu1 114.3(2) . . ?
C36 N4 Cu1 126.4(2) . . ?
N1 C1 C2 119.0(4) . . ?
N1 C1 C6 121.8(5) . . ?
C2 C1 C6 119.2(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 124.4(6) . . ?
C7 C6 C1 117.6(6) . . ?
C5 C6 C1 118.0(6) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.8(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N1 C9 C8 119.8(5) . . ?
N1 C9 C10 116.1(4) . . ?
C8 C9 C10 124.1(5) . . ?
N2 C10 C11 122.1(6) . . ?
N2 C10 C9 116.3(4) . . ?
C11 C10 C9 121.6(5) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 123.4(5) . . ?
C12 C13 C18 117.9(5) . . ?
C14 C13 C18 118.6(6) . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 119.1(4) . . ?
N2 C18 C13 121.3(5) . . ?
C17 C18 C13 119.6(5) . . ?
N3 C19 C20 119.2(4) . . ?
N3 C19 C24 121.8(4) . . ?
C20 C19 C24 118.9(4) . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C23 C24 C25 123.1(4) . . ?
C23 C24 C19 119.6(4) . . ?
C25 C24 C19 117.3(4) . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N4 C28 C29 122.4(3) . . ?
N4 C28 C27 115.7(3) . . ?
C29 C28 C27 121.9(3) . . ?
N3 C27 C26 122.3(4) . . ?
N3 C27 C28 115.2(3) . . ?
C26 C27 C28 122.5(3) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C36 118.4(4) . . ?
C30 C31 C32 123.3(4) . . ?
C36 C31 C32 118.3(4) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
N4 C36 C35 119.0(4) . . ?
N4 C36 C31 121.1(4) . . ?
C35 C36 C31 119.8(4) . . ?
N5 Cu2 N8 129.49(14) . . ?
N5 Cu2 N7 133.99(15) . . ?
N8 Cu2 N7 81.45(16) . . ?
N5 Cu2 N6 81.24(15) . . ?
N8 Cu2 N6 120.79(15) . . ?
N7 Cu2 N6 114.10(14) . . ?
C45 N5 C37 119.7(4) . . ?
C45 N5 Cu2 114.9(3) . . ?
C37 N5 Cu2 125.4(3) . . ?
C46 N6 C54 119.0(4) . . ?
C46 N6 Cu2 114.7(3) . . ?
C54 N6 Cu2 126.3(3) . . ?
C63 N7 C55 119.9(4) . . ?
C63 N7 Cu2 113.1(3) . . ?
C55 N7 Cu2 124.8(3) . . ?
C64 N8 C72 119.2(4) . . ?
C64 N8 Cu2 114.4(3) . . ?
C72 N8 Cu2 126.4(3) . . ?
N5 C37 C38 119.0(4) . . ?
N5 C37 C42 120.8(4) . . ?
C38 C37 C42 120.2(4) . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.9(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 123.3(4) . . ?
C43 C42 C37 117.5(4) . . ?
C41 C42 C37 119.2(4) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
N5 C45 C44 121.9(4) . . ?
N5 C45 C46 114.7(4) . . ?
C44 C45 C46 123.4(4) . . ?
N6 C46 C47 123.1(4) . . ?
N6 C46 C45 114.4(4) . . ?
C47 C46 C45 122.5(4) . . ?
C48 C47 C46 118.6(5) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C54 C49 C48 117.6(4) . . ?
C54 C49 C50 118.3(5) . . ?
C48 C49 C50 124.0(5) . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 121.1(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
N6 C54 C53 118.4(4) . . ?
N6 C54 C49 121.3(4) . . ?
C53 C54 C49 120.3(4) . . ?
N7 C55 C56 119.5(4) . . ?
N7 C55 C60 120.9(4) . . ?
C56 C55 C60 119.6(4) . . ?
C57 C56 C55 120.1(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 121.3(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 124.3(4) . . ?
C59 C60 C55 118.4(5) . . ?
C61 C60 C55 117.3(4) . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 119.9(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
N7 C63 C62 121.7(5) . . ?
N7 C63 C64 115.6(4) . . ?
C62 C63 C64 122.6(4) . . ?
N8 C64 C65 122.8(5) . . ?
N8 C64 C63 114.1(4) . . ?
C65 C64 C63 123.1(4) . . ?
C66 C65 C64 118.7(5) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C65 C66 C67 120.4(5) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C68 123.7(5) . . ?
C66 C67 C72 118.1(5) . . ?
C68 C67 C72 118.2(5) . . ?
C69 C68 C67 120.6(5) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.7(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 119.7(5) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.2(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
N8 C72 C71 118.7(4) . . ?
N8 C72 C67 120.8(4) . . ?
C71 C72 C67 120.5(4) . . ?
O3 Cl1 O4 112.0(7) . . ?
O3 Cl1 O2 110.9(7) . . ?
O4 Cl1 O2 104.6(4) . . ?
O3 Cl1 O1 110.2(3) . . ?
O4 Cl1 O1 110.3(4) . . ?
O2 Cl1 O1 108.7(3) . . ?
O6 Cl2 O5 109.6(3) . . ?
O6 Cl2 O7 109.7(3) . . ?
O5 Cl2 O7 108.9(4) . . ?
O6 Cl2 O8 110.6(3) . . ?
O5 Cl2 O8 108.5(3) . . ?
O7 Cl2 O8 109.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -176.0(5) . . . . ?
Cu1 N1 C1 C2 12.8(6) . . . . ?
C9 N1 C1 C6 3.1(7) . . . . ?
Cu1 N1 C1 C6 -168.0(4) . . . . ?
N1 C1 C2 C3 178.4(5) . . . . ?
C6 C1 C2 C3 -0.8(8) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C7 -179.5(6) . . . . ?
C4 C5 C6 C1 1.8(8) . . . . ?
N1 C1 C6 C7 1.1(8) . . . . ?
C2 C1 C6 C7 -179.7(6) . . . . ?
N1 C1 C6 C5 179.9(5) . . . . ?
C2 C1 C6 C5 -1.0(8) . . . . ?
C5 C6 C7 C8 177.7(6) . . . . ?
C1 C6 C7 C8 -3.6(10) . . . . ?
C6 C7 C8 C9 2.0(11) . . . . ?
C1 N1 C9 C8 -4.8(7) . . . . ?
Cu1 N1 C9 C8 167.7(4) . . . . ?
C1 N1 C9 C10 175.4(4) . . . . ?
Cu1 N1 C9 C10 -12.2(5) . . . . ?
C7 C8 C9 N1 2.3(9) . . . . ?
C7 C8 C9 C10 -177.9(6) . . . . ?
C18 N2 C10 C11 0.9(7) . . . . ?
Cu1 N2 C10 C11 -175.4(4) . . . . ?
C18 N2 C10 C9 179.6(4) . . . . ?
Cu1 N2 C10 C9 3.3(5) . . . . ?
N1 C9 C10 N2 6.1(6) . . . . ?
C8 C9 C10 N2 -173.7(5) . . . . ?
N1 C9 C10 C11 -175.2(4) . . . . ?
C8 C9 C10 C11 5.0(8) . . . . ?
N2 C10 C11 C12 -2.4(8) . . . . ?
C9 C10 C11 C12 179.0(5) . . . . ?
C10 C11 C12 C13 2.0(8) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C11 C12 C13 C18 -0.2(7) . . . . ?
C12 C13 C14 C15 -178.8(5) . . . . ?
C18 C13 C14 C15 -1.1(8) . . . . ?
C13 C14 C15 C16 2.2(9) . . . . ?
C14 C15 C16 C17 -1.9(9) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C10 N2 C18 C17 -178.1(4) . . . . ?
Cu1 N2 C18 C17 -2.3(6) . . . . ?
C10 N2 C18 C13 0.9(6) . . . . ?
Cu1 N2 C18 C13 176.7(3) . . . . ?
C16 C17 C18 N2 179.3(4) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C12 C13 C18 N2 -1.2(7) . . . . ?
C14 C13 C18 N2 -179.1(4) . . . . ?
C12 C13 C18 C17 177.7(5) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C27 N3 C19 C20 -177.9(4) . . . . ?
Cu1 N3 C19 C20 6.9(5) . . . . ?
C27 N3 C19 C24 3.2(6) . . . . ?
Cu1 N3 C19 C24 -172.0(3) . . . . ?
C22 C21 C20 C19 0.0(6) . . . . ?
N3 C19 C20 C21 -178.5(4) . . . . ?
C24 C19 C20 C21 0.5(6) . . . . ?
N3 C19 C24 C23 178.2(4) . . . . ?
C20 C19 C24 C23 -0.7(6) . . . . ?
N3 C19 C24 C25 -1.3(6) . . . . ?
C20 C19 C24 C25 179.8(4) . . . . ?
C25 C24 C23 C22 180.0(5) . . . . ?
C19 C24 C23 C22 0.5(8) . . . . ?
C24 C23 C22 C21 -0.1(8) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C23 C24 C25 C26 179.6(5) . . . . ?
C19 C24 C25 C26 -0.9(7) . . . . ?
C36 N4 C28 C29 -4.1(6) . . . . ?
Cu1 N4 C28 C29 173.4(3) . . . . ?
C36 N4 C28 C27 175.9(3) . . . . ?
Cu1 N4 C28 C27 -6.6(4) . . . . ?
C19 N3 C27 C26 -2.9(6) . . . . ?
Cu1 N3 C27 C26 172.9(3) . . . . ?
C19 N3 C27 C28 179.0(3) . . . . ?
Cu1 N3 C27 C28 -5.2(4) . . . . ?
N4 C28 C27 N3 7.9(5) . . . . ?
C29 C28 C27 N3 -172.0(4) . . . . ?
N4 C28 C27 C26 -170.2(4) . . . . ?
C29 C28 C27 C26 9.9(6) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
N3 C27 C26 C25 0.7(7) . . . . ?
C28 C27 C26 C25 178.6(4) . . . . ?
N4 C28 C29 C30 1.5(6) . . . . ?
C27 C28 C29 C30 -178.6(4) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C29 C30 C31 C36 -1.8(6) . . . . ?
C29 C30 C31 C32 177.8(4) . . . . ?
C30 C31 C32 C33 -179.0(5) . . . . ?
C36 C31 C32 C33 0.6(8) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C28 N4 C36 C35 -175.1(4) . . . . ?
Cu1 N4 C36 C35 7.8(5) . . . . ?
C28 N4 C36 C31 3.8(6) . . . . ?
Cu1 N4 C36 C31 -173.4(3) . . . . ?
C34 C35 C36 N4 -179.5(5) . . . . ?
C34 C35 C36 C31 1.7(7) . . . . ?
C30 C31 C36 N4 -0.8(6) . . . . ?
C32 C31 C36 N4 179.5(4) . . . . ?
C30 C31 C36 C35 178.0(4) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
C45 N5 C37 C38 177.8(4) . . . . ?
Cu2 N5 C37 C38 -4.1(5) . . . . ?
C45 N5 C37 C42 -0.8(6) . . . . ?
Cu2 N5 C37 C42 177.3(3) . . . . ?
N5 C37 C38 C39 -178.5(4) . . . . ?
C42 C37 C38 C39 0.1(7) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C40 C41 C42 0.6(8) . . . . ?
C40 C41 C42 C43 178.4(5) . . . . ?
C40 C41 C42 C37 -0.1(7) . . . . ?
N5 C37 C42 C43 -0.3(6) . . . . ?
C38 C37 C42 C43 -178.8(4) . . . . ?
N5 C37 C42 C41 178.3(4) . . . . ?
C38 C37 C42 C41 -0.3(6) . . . . ?
C41 C42 C43 C44 -177.7(5) . . . . ?
C37 C42 C43 C44 0.8(7) . . . . ?
C42 C43 C44 C45 -0.3(7) . . . . ?
C37 N5 C45 C44 1.4(6) . . . . ?
Cu2 N5 C45 C44 -176.9(3) . . . . ?
C37 N5 C45 C46 -179.5(4) . . . . ?
Cu2 N5 C45 C46 2.2(5) . . . . ?
C43 C44 C45 N5 -0.9(7) . . . . ?
C43 C44 C45 C46 -179.9(4) . . . . ?
C54 N6 C46 C47 1.0(6) . . . . ?
Cu2 N6 C46 C47 179.7(3) . . . . ?
C54 N6 C46 C45 179.9(4) . . . . ?
Cu2 N6 C46 C45 -1.4(5) . . . . ?
N5 C45 C46 N6 -0.5(5) . . . . ?
C44 C45 C46 N6 178.6(4) . . . . ?
N5 C45 C46 C47 178.4(4) . . . . ?
C44 C45 C46 C47 -2.5(7) . . . . ?
N6 C46 C47 C48 -1.1(7) . . . . ?
C45 C46 C47 C48 -179.9(4) . . . . ?
C46 C47 C48 C49 0.7(7) . . . . ?
C47 C48 C49 C54 -0.2(7) . . . . ?
C47 C48 C49 C50 -179.0(5) . . . . ?
C54 C49 C50 C51 0.4(7) . . . . ?
C48 C49 C50 C51 179.2(5) . . . . ?
C49 C50 C51 C52 0.6(8) . . . . ?
C50 C51 C52 C53 -0.7(8) . . . . ?
C51 C52 C53 C54 -0.2(7) . . . . ?
C46 N6 C54 C53 179.8(4) . . . . ?
Cu2 N6 C54 C53 1.3(6) . . . . ?
C46 N6 C54 C49 -0.5(6) . . . . ?
Cu2 N6 C54 C49 -179.0(3) . . . . ?
C52 C53 C54 N6 -179.0(4) . . . . ?
C52 C53 C54 C49 1.2(7) . . . . ?
C48 C49 C54 N6 0.1(6) . . . . ?
C50 C49 C54 N6 179.0(4) . . . . ?
C48 C49 C54 C53 179.8(4) . . . . ?
C50 C49 C54 C53 -1.3(6) . . . . ?
C63 N7 C55 C56 -178.7(4) . . . . ?
Cu2 N7 C55 C56 19.3(5) . . . . ?
C63 N7 C55 C60 2.4(6) . . . . ?
Cu2 N7 C55 C60 -159.6(3) . . . . ?
N7 C55 C56 C57 -179.4(4) . . . . ?
C60 C55 C56 C57 -0.5(6) . . . . ?
C55 C56 C57 C58 1.1(6) . . . . ?
C56 C57 C58 C59 -0.6(7) . . . . ?
C57 C58 C59 C60 -0.7(8) . . . . ?
C58 C59 C60 C61 179.1(5) . . . . ?
C58 C59 C60 C55 1.3(7) . . . . ?
N7 C55 C60 C59 178.2(4) . . . . ?
C56 C55 C60 C59 -0.7(6) . . . . ?
N7 C55 C60 C61 0.2(6) . . . . ?
C56 C55 C60 C61 -178.7(4) . . . . ?
C59 C60 C61 C62 178.7(5) . . . . ?
C55 C60 C61 C62 -3.4(7) . . . . ?
C60 C61 C62 C63 4.1(8) . . . . ?
C55 N7 C63 C62 -1.8(6) . . . . ?
Cu2 N7 C63 C62 162.2(4) . . . . ?
C55 N7 C63 C64 -177.6(3) . . . . ?
Cu2 N7 C63 C64 -13.7(4) . . . . ?
C61 C62 C63 N7 -1.5(7) . . . . ?
C61 C62 C63 C64 174.0(4) . . . . ?
C72 N8 C64 C65 -0.6(6) . . . . ?
Cu2 N8 C64 C65 177.3(3) . . . . ?
C72 N8 C64 C63 178.3(4) . . . . ?
Cu2 N8 C64 C63 -3.8(4) . . . . ?
N7 C63 C64 N8 11.8(5) . . . . ?
C62 C63 C64 N8 -164.0(4) . . . . ?
N7 C63 C64 C65 -169.3(4) . . . . ?
C62 C63 C64 C65 14.9(7) . . . . ?
N8 C64 C65 C66 -0.9(7) . . . . ?
C63 C64 C65 C66 -179.7(4) . . . . ?
C64 C65 C66 C67 1.5(6) . . . . ?
C65 C66 C67 C68 177.6(4) . . . . ?
C65 C66 C67 C72 -0.5(6) . . . . ?
C66 C67 C68 C69 -176.9(4) . . . . ?
C72 C67 C68 C69 1.2(7) . . . . ?
C67 C68 C69 C70 -0.1(7) . . . . ?
C68 C69 C70 C71 -1.1(7) . . . . ?
C69 C70 C71 C72 1.0(7) . . . . ?
C64 N8 C72 C71 -176.4(4) . . . . ?
Cu2 N8 C72 C71 5.9(5) . . . . ?
C64 N8 C72 C67 1.6(6) . . . . ?
Cu2 N8 C72 C67 -176.0(3) . . . . ?
C70 C71 C72 N8 178.2(4) . . . . ?
C70 C71 C72 C67 0.1(6) . . . . ?
C66 C67 C72 N8 -1.1(6) . . . . ?
C68 C67 C72 N8 -179.3(4) . . . . ?
C66 C67 C72 C71 176.9(4) . . . . ?
C68 C67 C72 C71 -1.3(6) . . . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.077

