# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_s2674b
_database_code_depnum_ccdc_archive 'CCDC 1518309'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            {[Cu(dmpzmpy)(C5O5)].H2O}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H13 Cu N3 O5, 2H O'
_chemical_formula_sum            'C16 H15 Cu N3 O6'
_chemical_formula_weight         408.85

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   22.1317(19)
_cell_length_b                   7.8771(6)
_cell_length_c                   21.0725(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.938(13)
_cell_angle_gamma                90
_cell_volume                     3453.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1000
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.304
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12222
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         25.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3138
_reflns_number_gt                2930
_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 APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0695P)²+66.2798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3138
_refine_ls_number_parameters     251
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2234
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_restrained_S_all      1.282
_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 0.17070(4) 0.48935(10) 0.11617(4) 0.0187(3) Uani 1 1 d . . . . .
O3 O 0.2367(2) 0.3508(6) 0.1835(2) 0.0191(11) Uani 1 1 d . . . . .
O2 O 0.2696(2) 0.6415(7) 0.1091(2) 0.0217(11) Uani 1 1 d . . . . .
O1 O 0.1889(2) 0.6696(6) 0.1890(3) 0.0207(11) Uani 1 1 d . . . . .
N3 N 0.0993(3) 0.6223(8) 0.0532(3) 0.0237(14) Uani 1 1 d . . . . .
O4 O 0.1072(2) 0.3759(7) 0.1788(3) 0.0221(11) Uani 1 1 d . . . . .
O5 O 0.1012(3) 0.2701(8) 0.3116(3) 0.0309(13) Uani 1 1 d . . . . .
N1 N 0.1661(3) 0.3316(8) 0.0406(3) 0.0206(13) Uani 1 1 d . . . . .
C15 C 0.1517(4) 0.3221(9) 0.2283(4) 0.0193(15) Uani 1 1 d . . . . .
C13 C 0.2878(4) 0.6995(9) 0.1669(4) 0.0193(15) Uani 1 1 d . . . . .
C14 C 0.1474(4) 0.2636(10) 0.2938(4) 0.0211(16) Uani 1 1 d . . . . .
C16 C 0.2176(3) 0.3024(9) 0.2306(3) 0.0154(14) Uani 1 1 d . . . . .
N2 N 0.1567(3) 0.3941(9) -0.0214(3) 0.0286(15) Uani 1 1 d . . . . .
C10 C 0.0009(4) 0.7620(11) 0.0254(4) 0.0304(19) Uani 1 1 d . . . . .
H10 H -0.032514 0.806821 0.039198 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0521(4) 0.6811(11) 0.0719(4) 0.0292(19) Uani 1 1 d . . . . .
H11 H 0.053526 0.667665 0.117215 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0951(4) 0.6467(10) -0.0108(4) 0.0281(19) Uani 1 1 d . . . . .
C12 C 0.2470(3) 0.7197(8) 0.2075(4) 0.0163(15) Uani 1 1 d . . . . .
C1 C 0.1728(4) 0.1619(10) 0.0372(4) 0.0245(17) Uani 1 1 d . . . . .
C2 C 0.1661(4) 0.1113(10) -0.0274(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.167756 -0.001558 -0.042621 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0026(6) 0.7785(11) -0.0386(5) 0.043(2) Uani 1 1 d . . . . .
H9 H -0.039231 0.830374 -0.070392 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1560(4) 0.2669(16) -0.0679(4) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.1483(4) 0.5788(12) -0.0311(4) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.139750 0.605714 -0.079276 0.042 Uiso 1 1 calc R U . . .
H6B H 0.188795 0.636190 -0.004374 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0439(4) 0.7237(12) -0.0576(5) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.042345 0.737017 -0.102953 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1803(5) 0.0394(12) 0.0948(6) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.222092 0.057741 0.130183 0.072 Uiso 1 1 calc R U . . .
H4B H 0.177887 -0.077426 0.078161 0.072 Uiso 1 1 calc R U . . .
H4C H 0.145913 0.058716 0.113411 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1460(5) 0.2986(16) -0.1375(5) 0.054(3) Uani 1 1 d . . . . .
H5A H 0.104470 0.355169 -0.158383 0.081 Uiso 1 1 calc R U . . .
H5B H 0.146131 0.190680 -0.160636 0.081 Uiso 1 1 calc R U . . .
H5C H 0.180451 0.371520 -0.141301 0.081 Uiso 1 1 calc R U . . .
O6 O 0.0003(7) 0.5193(17) 0.2214(8) 0.060(5) Uani 0.5 1 d . U P A 1
H90 H -0.028620 0.447140 0.211961 0.091 Uiso 0.5 1 d . U P B 1
H91 H 0.029780 0.484189 0.209310 0.091 Uiso 0.5 1 d . U P C 1
O7 O 0.1026(10) 0.953(2) 0.1996(13) 0.073(7) Uani 0.38 1 d . U P D 2
H92 H 0.118341 1.007221 0.235680 0.109 Uiso 0.38 1 d . U P E 2
H93 H 0.126810 0.875280 0.197400 0.109 Uiso 0.38 1 d . U P F 2
O8 O 0.000000 0.849(7) 0.250000 0.080(15) Uani 0.24 2 d S TU P G 3
H94 H -0.019451 0.860190 0.209310 0.112 Uiso 0.12 1 d . U P H 3
H95 H -0.017951 0.906739 0.271629 0.112 Uiso 0.12 1 d . U P I 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.981(5) . ?
Cu1 N3 1.981(6) . ?
Cu1 N1 1.995(6) . ?
Cu1 O1 2.028(5) . ?
Cu1 O4 2.404(5) . ?
O3 C16 1.263(9) . ?
O2 C13 1.233(9) . ?
O1 C12 1.272(8) . ?
N3 C11 1.319(11) . ?
N3 C7 1.334(10) . ?
O4 C15 1.240(9) . ?
O5 C14 1.204(9) . ?
N1 N2 1.344(9) . ?
N1 C1 1.349(10) . ?
C15 C16 1.451(10) . ?
C15 C14 1.488(10) . ?
C13 C12 1.451(10) . ?
C13 C14 1.478(10) 4 ?
C16 C12 1.429(10) 4_545 ?
N2 C3 1.399(12) . ?
N2 C6 1.472(12) . ?
C10 C9 1.329(12) . ?
C10 C11 1.377(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C7 C8 1.364(12) . ?
C7 C6 1.484(13) . ?
C1 C2 1.377(12) . ?
C1 C4 1.516(13) . ?
C2 C3 1.467(15) . ?
C2 H2 0.9500 . ?
C9 C8 1.300(14) . ?
C9 H9 0.9500 . ?
C3 C5 1.428(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 N3 174.8(2) . . ?
O3 Cu1 N1 93.1(2) . . ?
N3 Cu1 N1 89.0(3) . . ?
O3 Cu1 O1 86.3(2) . . ?
N3 Cu1 O1 92.5(2) . . ?
N1 Cu1 O1 169.5(2) . . ?
O3 Cu1 O4 80.08(19) . . ?
N3 Cu1 O4 94.7(2) . . ?
N1 Cu1 O4 109.0(2) . . ?
O1 Cu1 O4 81.21(19) . . ?
C16 O3 Cu1 111.5(4) . . ?
C12 O1 Cu1 111.6(4) . . ?
C11 N3 C7 117.5(7) . . ?
C11 N3 Cu1 121.1(5) . . ?
C7 N3 Cu1 121.2(6) . . ?
C15 O4 Cu1 98.3(4) . . ?
N2 N1 C1 107.1(6) . . ?
N2 N1 Cu1 119.7(5) . . ?
C1 N1 Cu1 133.1(5) . . ?
O4 C15 C16 124.4(7) . . ?
O4 C15 C14 127.2(7) . . ?
C16 C15 C14 108.5(6) . . ?
O2 C13 C12 124.4(7) . . ?
O2 C13 C14 127.4(7) . 4 ?
C12 C13 C14 108.2(6) . 4 ?
O5 C14 C13 127.2(7) . 4_545 ?
O5 C14 C15 127.2(7) . . ?
C13 C14 C15 105.6(6) 4_545 . ?
O3 C16 C12 128.8(7) . 4_545 ?
O3 C16 C15 122.9(6) . . ?
C12 C16 C15 108.2(6) 4_545 . ?
N1 N2 C3 112.3(8) . . ?
N1 N2 C6 117.9(7) . . ?
C3 N2 C6 129.8(8) . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N3 C11 C10 119.5(7) . . ?
N3 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N3 C7 C8 123.4(9) . . ?
N3 C7 C6 116.8(7) . . ?
C8 C7 C6 119.8(8) . . ?
O1 C12 C16 127.2(7) . 4 ?
O1 C12 C13 123.6(7) . . ?
C16 C12 C13 109.2(6) 4 . ?
N1 C1 C2 111.3(7) . . ?
N1 C1 C4 124.9(8) . . ?
C2 C1 C4 123.6(8) . . ?
C1 C2 C3 106.1(7) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C8 C9 C10 120.1(9) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C3 C5 123.8(11) . . ?
N2 C3 C2 103.1(7) . . ?
C5 C3 C2 133.1(10) . . ?
N2 C6 C7 113.0(7) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C9 C8 C7 118.3(10) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
O4 C15 C14 O5 -5.8(13) . . . . ?
C16 C15 C14 O5 175.5(8) . . . . ?
O4 C15 C14 C13 175.4(7) . . . 4_545 ?
C16 C15 C14 C13 -3.3(8) . . . 4_545 ?
O4 C15 C16 O3 5.5(11) . . . . ?
C14 C15 C16 O3 -175.8(6) . . . . ?
O4 C15 C16 C12 -173.5(7) . . . 4_545 ?
C14 C15 C16 C12 5.2(8) . . . 4_545 ?
C1 N1 N2 C3 0.9(9) . . . . ?
C1 N1 N2 C6 -179.6(7) . . . . ?
C7 N3 C11 C10 0.8(11) . . . . ?
C9 C10 C11 N3 1.6(13) . . . . ?
C11 N3 C7 C8 -2.1(11) . . . . ?
C11 N3 C7 C6 -179.6(7) . . . . ?
O2 C13 C12 O1 4.5(11) . . . . ?
C14 C13 C12 O1 -176.9(6) 4 . . . ?
O2 C13 C12 C16 -175.5(7) . . . 4 ?
C14 C13 C12 C16 3.1(8) 4 . . 4 ?
N2 N1 C1 C2 -1.7(9) . . . . ?
N2 N1 C1 C4 -176.2(8) . . . . ?
N1 C1 C2 C3 1.7(9) . . . . ?
C4 C1 C2 C3 176.4(8) . . . . ?
C11 C10 C9 C8 -2.7(14) . . . . ?
N1 N2 C3 C5 179.1(8) . . . . ?
C6 N2 C3 C5 -0.3(14) . . . . ?
N1 N2 C3 C2 0.1(9) . . . . ?
C6 N2 C3 C2 -179.2(8) . . . . ?
C1 C2 C3 N2 -1.1(9) . . . . ?
C1 C2 C3 C5 -179.9(10) . . . . ?
N1 N2 C6 C7 -55.9(9) . . . . ?
C3 N2 C6 C7 123.5(9) . . . . ?
N3 C7 C6 N2 59.2(9) . . . . ?
C8 C7 C6 N2 -118.4(8) . . . . ?
C10 C9 C8 C7 1.4(14) . . . . ?
N3 C7 C8 C9 1.1(13) . . . . ?
C6 C7 C8 C9 178.5(8) . . . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_s2948c
_database_code_depnum_ccdc_archive 'CCDC 1518307'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu2(Et4dien)2(C5O5)](ClO4)2.3H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H58 Cu2 N6 O5, 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C29 H64 Cl2 Cu2 N6 O16'
_chemical_formula_weight         950.84

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'
Cu Cu 0.3201 1.2651 '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'

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

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

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

_cell_length_a                   13.9834(13)
_cell_length_b                   19.8834(19)
_cell_length_c                   16.6189(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.605(4)
_cell_angle_gamma                90
_cell_volume                     4265.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27762
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         25.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             7493
_reflns_number_gt                5572
_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 APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0672P)²+45.6957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7493
_refine_ls_number_parameters     571
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.1043
_refine_ls_wR_factor_ref         0.2595
_refine_ls_wR_factor_gt          0.2423
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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 0.28638(8) 0.02143(6) 0.47453(6) 0.0339(3) Uani 1 1 d . . . . .
Cu2 Cu 0.28630(8) 0.00935(6) 0.88438(6) 0.0319(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9495(3) 0.29015(16) 0.72108(18) 0.0616(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5522(2) 0.20212(14) 0.76232(14) 0.0452(6) Uani 1 1 d . . . . .
O5 O 0.2551(5) 0.0206(3) 0.7594(3) 0.0350(14) Uani 1 1 d . . . . .
O1 O 0.2552(4) 0.0236(3) 0.5798(3) 0.0387(16) Uani 1 1 d . . . . .
N2 N 0.3093(6) 0.0173(5) 0.3639(4) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.379541 -0.002465 0.377612 0.051 Uiso 1 1 calc R U . A 1
N6 N 0.2544(5) -0.0927(4) 0.8764(4) 0.0342(17) Uani 1 1 d . . . . .
O4 O 0.4615(5) 0.0004(3) 0.8798(3) 0.0393(15) Uani 1 1 d . . . . .
N5 N 0.2814(6) 0.1117(4) 0.9039(4) 0.0365(18) Uani 1 1 d . . . . .
O3 O 0.6031(5) 0.0032(4) 0.7810(4) 0.0463(17) Uani 1 1 d . . . . .
O2 O 0.4626(5) 0.0067(3) 0.5926(4) 0.0405(16) Uani 1 1 d . . . . .
N3 N 0.2381(6) -0.0777(5) 0.4481(5) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.3111(6) 0.0012(4) 1.0093(4) 0.0400(19) Uani 1 1 d . . . . .
H2 H 0.387251 0.005983 1.043572 0.048 Uiso 1 1 calc R U . . .
C4 C 0.4372(7) 0.0064(5) 0.7994(5) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.4381(7) 0.0093(5) 0.6574(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.3315(7) 0.0165(5) 0.6511(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.3314(7) 0.0148(5) 0.7375(5) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.1387(7) -0.1018(5) 0.8447(6) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.111621 -0.071819 0.878563 0.052 Uiso 1 1 calc R U . . .
H20B H 0.123847 -0.148737 0.856185 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5079(7) 0.0048(5) 0.7514(5) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.2320(11) -0.0319(7) 0.3087(6) 0.071(4) Uani 1 1 d . . . . .
H8A H 0.161468 -0.012557 0.289091 0.086 Uiso 1 1 calc R U . . .
H8B H 0.246676 -0.043126 0.256501 0.086 Uiso 1 1 calc R U . . .
O6 O 0.9846(18) 0.2640(9) 0.7987(8) 0.231(11) Uani 1 1 d . . . . .
C24 C 0.1809(11) 0.1404(7) 0.8410(7) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.177865 0.188502 0.855148 0.080 Uiso 1 1 calc R U . . .
H24B H 0.181177 0.138078 0.781532 0.080 Uiso 1 1 calc R U . . .
C21 C 0.0818(9) -0.0870(7) 0.7485(8) 0.077(4) Uani 1 1 d . . . . .
H21A H 0.107431 -0.044743 0.733984 0.115 Uiso 1 1 calc R U . . .
H21B H 0.007454 -0.083120 0.735318 0.115 Uiso 1 1 calc R U . . .
H21C H 0.093823 -0.123688 0.714098 0.115 Uiso 1 1 calc R U . . .
C10 C 0.1420(12) -0.0928(10) 0.4555(11) 0.103(6) Uani 1 1 d . . . . .
H10A H 0.120631 -0.138989 0.433621 0.123 Uiso 1 1 calc R U . . .
H10B H 0.152201 -0.091843 0.517854 0.123 Uiso 1 1 calc R U . . .
C9 C 0.2385(11) -0.0931(6) 0.3608(7) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.302835 -0.117732 0.368106 0.076 Uiso 1 1 calc R U . . .
H9B H 0.179115 -0.122767 0.329019 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3813(13) 0.2208(7) 0.9120(9) 0.090(5) Uani 1 1 d . . . . .
H23A H 0.317211 0.243685 0.875471 0.135 Uiso 1 1 calc R U . . .
H23B H 0.439461 0.239214 0.899946 0.135 Uiso 1 1 calc R U . . .
H23C H 0.393667 0.227753 0.973564 0.135 Uiso 1 1 calc R U . . .
C18 C 0.3017(8) -0.1318(6) 0.8230(8) 0.055(3) Uani 1 1 d . . . . .
H18A H 0.377559 -0.124439 0.847928 0.065 Uiso 1 1 calc R U . . .
H18B H 0.274557 -0.113535 0.762943 0.065 Uiso 1 1 calc R U . . .
O9 O 0.8391(12) 0.2963(11) 0.6994(12) 0.195(9) Uani 1 1 d . . . . .
C13 C 0.3061(17) -0.1977(9) 0.5005(12) 0.134(8) Uani 1 1 d . . . . .
H13A H 0.233323 -0.210441 0.484215 0.201 Uiso 1 1 calc R U . . .
H13B H 0.349033 -0.222195 0.553207 0.201 Uiso 1 1 calc R U . . .
H13C H 0.328139 -0.208911 0.452871 0.201 Uiso 1 1 calc R U . . .
C22 C 0.3713(12) 0.1457(7) 0.8917(9) 0.082(5) Uani 1 1 d . . . . .
H22A H 0.364071 0.139270 0.830554 0.098 Uiso 1 1 calc R U . . .
H22B H 0.436155 0.123211 0.929579 0.098 Uiso 1 1 calc R U . . .
O8 O 0.9778(14) 0.3530(7) 0.7182(12) 0.173(7) Uani 1 1 d . . . . .
C12 C 0.3181(12) -0.1222(8) 0.5181(8) 0.086(5) Uani 1 1 d . . . . .
H12A H 0.388351 -0.108642 0.523451 0.103 Uiso 1 1 calc R U . . .
H12B H 0.312772 -0.113219 0.574874 0.103 Uiso 1 1 calc R U . . .
C11 C 0.0618(14) -0.0476(9) 0.4089(11) 0.120(7) Uani 1 1 d . . . . .
H11A H 0.071999 -0.005023 0.440957 0.180 Uiso 1 1 calc R U . . .
H11B H -0.005180 -0.066967 0.402345 0.180 Uiso 1 1 calc R U . . .
H11C H 0.063157 -0.039297 0.351240 0.180 Uiso 1 1 calc R U . . .
C19 C 0.2808(10) -0.2071(6) 0.8186(9) 0.073(4) Uani 1 1 d . . . . .
H19A H 0.311829 -0.226344 0.877277 0.109 Uiso 1 1 calc R U . . .
H19B H 0.311283 -0.228392 0.780837 0.109 Uiso 1 1 calc R U . . .
H19C H 0.205894 -0.215020 0.794869 0.109 Uiso 1 1 calc R U . . .
C25 C 0.0878(11) 0.1077(8) 0.8399(10) 0.101(6) Uani 1 1 d . . . . .
H25A H 0.094732 0.058943 0.835901 0.152 Uiso 1 1 calc R U . . .
H25B H 0.028099 0.123564 0.789522 0.152 Uiso 1 1 calc R U . . .
H25C H 0.077752 0.118653 0.893619 0.152 Uiso 1 1 calc R U . . .
O7 O 0.9667(9) 0.2520(7) 0.6586(7) 0.121(5) Uani 1 1 d . . . . .
O12 O 0.5234(7) 0.2698(4) 0.7436(5) 0.072(3) Uani 1 1 d . . . . .
O11 O 0.6121(7) 0.1815(5) 0.7151(6) 0.086(3) Uani 1 1 d . . . . .
O10 O 0.4623(8) 0.1614(6) 0.7372(6) 0.096(4) Uani 1 1 d . . . . .
C26 C 0.2581(8) 0.0591(5) 1.0307(6) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.278208 0.062400 1.094525 0.048 Uiso 1 1 calc R U . . .
H26B H 0.182058 0.053417 1.002941 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2904(8) 0.1207(5) 0.9970(5) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.363080 0.131619 1.034489 0.050 Uiso 1 1 calc R U . . .
H27B H 0.246447 0.158934 0.999867 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3018(8) -0.1163(6) 0.9693(6) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.272958 -0.160733 0.974822 0.059 Uiso 1 1 calc R U . . .
H28B H 0.377677 -0.121143 0.987266 0.059 Uiso 1 1 calc R U . . .
O13 O 0.6104(11) 0.1969(5) 0.8530(5) 0.120(5) Uani 1 1 d . . . . .
C29 C 0.2791(10) -0.0664(6) 1.0269(6) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.204120 -0.066591 1.015081 0.070 Uiso 1 1 calc R U . . .
H29B H 0.317472 -0.078520 1.088800 0.070 Uiso 1 1 calc R U . . .
N1 N 0.2944(6) 0.1236(5) 0.4631(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.2548(12) 0.1380(8) 0.3705(8) 0.045(4) Uani 0.684(15) 1 d . . P B 1
H6A H 0.269164 0.185232 0.360128 0.054 Uiso 0.684(15) 1 calc R U P B 1
H6B H 0.179125 0.130266 0.343728 0.054 Uiso 0.684(15) 1 calc R U P B 1
C7 C 0.3116(13) 0.0896(11) 0.3323(11) 0.046(5) Uani 0.684(15) 1 d . . P B 1
H7A H 0.384379 0.104392 0.349699 0.055 Uiso 0.684(15) 1 calc R U P B 1
H7B H 0.278498 0.090923 0.267855 0.055 Uiso 0.684(15) 1 calc R U P B 1
C14 C 0.4088(11) 0.1442(9) 0.5104(9) 0.047(4) Uani 0.684(15) 1 d . . P B 1
H14A H 0.427620 0.139372 0.573912 0.056 Uiso 0.684(15) 1 calc R U P B 1
H14B H 0.452288 0.112473 0.493438 0.056 Uiso 0.684(15) 1 calc R U P B 1
C15 C 0.4349(16) 0.2148(13) 0.4925(13) 0.084(7) Uani 0.684(15) 1 d . . P B 1
H15A H 0.425643 0.218727 0.431164 0.126 Uiso 0.684(15) 1 calc R U P B 1
H15B H 0.507076 0.224827 0.529740 0.126 Uiso 0.684(15) 1 calc R U P B 1
H15C H 0.389061 0.246764 0.505008 0.126 Uiso 0.684(15) 1 calc R U P B 1
C56 C 0.2326(11) 0.1668(8) 0.5076(10) 0.045(4) Uani 0.684(15) 1 d . . P B 1
H56A H 0.260432 0.157375 0.570900 0.054 Uiso 0.684(15) 1 calc R U P B 1
H56B H 0.243131 0.215230 0.499659 0.054 Uiso 0.684(15) 1 calc R U P B 1
C57 C 0.126(2) 0.1525(13) 0.4720(18) 0.048(6) Uani 0.684(15) 1 d . . P B 1
H57A H 0.100688 0.154747 0.408283 0.073 Uiso 0.684(15) 1 calc R U P B 1
H57B H 0.089274 0.185496 0.493140 0.073 Uiso 0.684(15) 1 calc R U P B 1
H57C H 0.114466 0.107280 0.489767 0.073 Uiso 0.684(15) 1 calc R U P B 1
C16 C 0.339(3) 0.1267(17) 0.384(2) 0.041(8) Uani 0.316(15) 1 d . U P B 2
H16A H 0.329856 0.172359 0.358024 0.050 Uiso 0.316(15) 1 calc R U P B 2
H16B H 0.414281 0.115799 0.407048 0.050 Uiso 0.316(15) 1 calc R U P B 2
C17 C 0.122(5) 0.139(3) 0.491(3) 0.043(14) Uani 0.316(15) 1 d . U P B 2
H17A H 0.108993 0.091226 0.495100 0.064 Uiso 0.316(15) 1 calc R U P B 2
H17B H 0.055656 0.163346 0.467322 0.064 Uiso 0.316(15) 1 calc R U P B 2
H17C H 0.163540 0.156838 0.549008 0.064 Uiso 0.316(15) 1 calc R U P B 2
C46 C 0.186(2) 0.1504(17) 0.424(2) 0.042(8) Uani 0.316(15) 1 d . U P B 2
H46A H 0.148111 0.127524 0.368341 0.051 Uiso 0.316(15) 1 calc R U P B 2
H46B H 0.188549 0.199054 0.412492 0.051 Uiso 0.316(15) 1 calc R U P B 2
C47 C 0.279(2) 0.0757(16) 0.315(2) 0.016(7) Uani 0.316(15) 1 d . U P B 2
H47A H 0.203520 0.083092 0.294670 0.019 Uiso 0.316(15) 1 calc R U P B 2
H47B H 0.300435 0.075753 0.264941 0.019 Uiso 0.316(15) 1 calc R U P B 2
C54 C 0.364(3) 0.1581(18) 0.532(2) 0.043(8) Uani 0.316(15) 1 d . U P B 2
H54A H 0.432272 0.135934 0.547427 0.051 Uiso 0.316(15) 1 calc R U P B 2
H54B H 0.343370 0.152439 0.582055 0.051 Uiso 0.316(15) 1 calc R U P B 2
C55 C 0.379(3) 0.2296(18) 0.522(2) 0.050(9) Uani 0.316(15) 1 d . U P B 2
H55A H 0.356294 0.240664 0.460146 0.074 Uiso 0.316(15) 1 calc R U P B 2
H55B H 0.452041 0.241010 0.552278 0.074 Uiso 0.316(15) 1 calc R U P B 2
H55C H 0.337399 0.255380 0.547563 0.074 Uiso 0.316(15) 1 calc R U P B 2
O91 O 0.8408(9) 0.1631(7) 0.8414(6) 0.111(4) Uani 1 1 d . . . . .
H92 H 0.879060 0.191630 0.829050 0.144 Uiso 1 1 d . U . . .
H93 H 0.777900 0.169312 0.806140 0.144 Uiso 1 1 d . U . . .
O92 O 0.6336(12) 0.3346(10) 0.6375(7) 0.188(9) Uani 1 1 d . . . . .
H94 H 0.695354 0.323665 0.657145 0.245 Uiso 1 1 d . U . . .
H95 H 0.602560 0.317440 0.667542 0.245 Uiso 1 1 d . U . . .
O94 O 0.9707(17) 0.0924(12) 0.9866(14) 0.135(9) Uani 0.60(2) 1 d . U P C 1
H96 H 0.968110 0.051400 1.003181 0.176 Uiso 0.60(2) 1 d . U P C 1
H97 H 0.917350 0.096808 0.938180 0.176 Uiso 0.60(2) 1 d . U P C 1
O95 O 1.043(3) 0.0409(19) 1.105(2) 0.141(14) Uani 0.40(2) 1 d . U P C 2
H98 H 1.060539 0.015690 1.148941 0.183 Uiso 0.40(2) 1 d . U P C 2
H99 H 1.078789 0.078150 1.120293 0.183 Uiso 0.40(2) 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.959(6) . ?
Cu1 N2 1.986(7) . ?
Cu1 N1 2.046(9) . ?
Cu1 N3 2.075(9) . ?
Cu2 O5 1.964(5) . ?
Cu2 N4 1.975(7) . ?
Cu2 N5 2.065(8) . ?
Cu2 N6 2.071(8) . ?
Cl1 O6 1.300(12) . ?
Cl1 O8 1.317(13) . ?
Cl1 O7 1.380(10) . ?
Cl1 O9 1.449(15) . ?
Cl2 O12 1.405(8) . ?
Cl2 O11 1.411(8) . ?
Cl2 O13 1.415(8) . ?
Cl2 O10 1.416(10) . ?
O5 C5 1.257(10) . ?
O1 C1 1.261(10) . ?
N2 C47 1.38(3) . ?
N2 C8 1.486(14) . ?
N2 C7 1.54(2) . ?
N2 H1 1.0000 . ?
N6 C28 1.502(11) . ?
N6 C20 1.507(11) . ?
N6 C18 1.510(12) . ?
O4 C4 1.252(10) . ?
N5 C24 1.505(14) . ?
N5 C22 1.508(13) . ?
N5 C27 1.514(10) . ?
O3 C3 1.229(11) . ?
O2 C2 1.250(10) . ?
N3 C10 1.428(17) . ?
N3 C9 1.484(12) . ?
N3 C12 1.545(17) . ?
N4 C29 1.482(13) . ?
N4 C26 1.484(12) . ?
N4 H2 1.0000 . ?
C4 C5 1.450(12) . ?
C4 C3 1.490(13) . ?
C2 C1 1.460(12) . ?
C2 C3 1.494(11) . ?
C1 C5 1.437(11) . ?
C20 C21 1.515(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C8 C9 1.476(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C24 C25 1.45(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 C11 1.41(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C23 C22 1.525(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 C19 1.522(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13 C12 1.53(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.487(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.494(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N1 C54 1.37(3) . ?
N1 C6 1.450(15) . ?
N1 C46 1.50(3) . ?
N1 C14 1.542(15) . ?
N1 C56 1.588(14) . ?
N1 C16 1.67(3) . ?
C6 C7 1.53(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 C15 1.51(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C56 C57 1.40(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C16 C47 1.52(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C46 1.69(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C54 C55 1.45(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
O1 Cu1 N2 176.5(3) . . ?
O1 Cu1 N1 95.7(3) . . ?
N2 Cu1 N1 85.5(3) . . ?
O1 Cu1 N3 92.5(3) . . ?
N2 Cu1 N3 85.4(3) . . ?
N1 Cu1 N3 161.4(3) . . ?
O5 Cu2 N4 176.9(3) . . ?
O5 Cu2 N5 92.7(3) . . ?
N4 Cu2 N5 85.3(3) . . ?
O5 Cu2 N6 95.1(3) . . ?
N4 Cu2 N6 86.2(3) . . ?
N5 Cu2 N6 162.9(3) . . ?
O6 Cl1 O8 114.3(13) . . ?
O6 Cl1 O7 114.7(10) . . ?
O8 Cl1 O7 110.7(9) . . ?
O6 Cl1 O9 103.9(13) . . ?
O8 Cl1 O9 102.6(12) . . ?
O7 Cl1 O9 109.6(8) . . ?
O12 Cl2 O11 109.6(6) . . ?
O12 Cl2 O13 107.8(5) . . ?
O11 Cl2 O13 110.5(7) . . ?
O12 Cl2 O10 109.7(7) . . ?
O11 Cl2 O10 108.6(6) . . ?
O13 Cl2 O10 110.7(7) . . ?
C5 O5 Cu2 115.3(5) . . ?
C1 O1 Cu1 116.0(5) . . ?
C47 N2 C8 101.9(14) . . ?
C8 N2 C7 120.8(10) . . ?
C47 N2 Cu1 112.6(14) . . ?
C8 N2 Cu1 105.1(6) . . ?
C7 N2 Cu1 108.1(8) . . ?
C8 N2 H1 107.4 . . ?
C7 N2 H1 107.4 . . ?
Cu1 N2 H1 107.4 . . ?
C28 N6 C20 108.2(7) . . ?
C28 N6 C18 108.9(8) . . ?
C20 N6 C18 112.7(7) . . ?
C28 N6 Cu2 103.9(6) . . ?
C20 N6 Cu2 108.4(6) . . ?
C18 N6 Cu2 114.1(6) . . ?
C24 N5 C22 109.9(10) . . ?
C24 N5 C27 110.7(8) . . ?
C22 N5 C27 109.8(8) . . ?
C24 N5 Cu2 110.0(6) . . ?
C22 N5 Cu2 110.0(7) . . ?
C27 N5 Cu2 106.4(5) . . ?
C10 N3 C9 113.5(10) . . ?
C10 N3 C12 104.2(11) . . ?
C9 N3 C12 110.2(9) . . ?
C10 N3 Cu1 115.0(9) . . ?
C9 N3 Cu1 106.3(7) . . ?
C12 N3 Cu1 107.6(7) . . ?
C29 N4 C26 116.1(8) . . ?
C29 N4 Cu2 109.7(5) . . ?
C26 N4 Cu2 106.6(5) . . ?
C29 N4 H2 108.1 . . ?
C26 N4 H2 108.1 . . ?
Cu2 N4 H2 108.1 . . ?
O4 C4 C5 123.6(8) . . ?
O4 C4 C3 127.2(8) . . ?
C5 C4 C3 109.2(7) . . ?
O2 C2 C1 123.5(7) . . ?
O2 C2 C3 127.8(8) . . ?
C1 C2 C3 108.6(7) . . ?
O1 C1 C5 128.0(8) . . ?
O1 C1 C2 123.3(8) . . ?
C5 C1 C2 108.6(7) . . ?
O5 C5 C1 127.9(8) . . ?
O5 C5 C4 123.5(7) . . ?
C1 C5 C4 108.6(7) . . ?
N6 C20 C21 113.8(8) . . ?
N6 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N6 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
O3 C3 C4 128.8(8) . . ?
O3 C3 C2 126.3(8) . . ?
C4 C3 C2 104.9(7) . . ?
C9 C8 N2 108.3(9) . . ?
C9 C8 H8A 110.0 . . ?
N2 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
N2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C25 C24 N5 115.6(10) . . ?
C25 C24 H24A 108.4 . . ?
N5 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
N5 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C10 N3 113.1(17) . . ?
C11 C10 H10A 109.0 . . ?
N3 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N3 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C8 C9 N3 112.4(10) . . ?
C8 C9 H9A 109.1 . . ?
N3 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
N3 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C18 C19 114.5(9) . . ?
N6 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
N6 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C22 C23 114.8(11) . . ?
N5 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N5 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C13 C12 N3 115.1(11) . . ?
C13 C12 H12A 108.5 . . ?
N3 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
N3 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 107.3(7) . . ?
N4 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
N4 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 N5 111.6(8) . . ?
C26 C27 H27A 109.3 . . ?
N5 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
N5 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 N6 109.4(9) . . ?
C29 C28 H28A 109.8 . . ?
N6 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
N6 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N4 C29 C28 108.7(8) . . ?
N4 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 . . ?
N4 C29 H29B 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C54 N1 C46 117(2) . . ?
C6 N1 C14 112.7(10) . . ?
C6 N1 C56 109.5(10) . . ?
C14 N1 C56 105.2(10) . . ?
C54 N1 C16 106(2) . . ?
C46 N1 C16 105.9(17) . . ?
C54 N1 Cu1 117.9(15) . . ?
C6 N1 Cu1 106.4(8) . . ?
C46 N1 Cu1 108.2(14) . . ?
C14 N1 Cu1 107.5(8) . . ?
C56 N1 Cu1 115.8(7) . . ?
C16 N1 Cu1 99.3(12) . . ?
N1 C6 C7 105.6(12) . . ?
N1 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
N1 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C6 C7 N2 111.3(12) . . ?
C6 C7 H7A 109.4 . . ?
N2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
N2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C15 C14 N1 115.5(14) . . ?
C15 C14 H14A 108.4 . . ?
N1 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N1 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C57 C56 N1 111.9(15) . . ?
C57 C56 H56A 109.2 . . ?
N1 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
N1 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C47 C16 N1 107(2) . . ?
C47 C16 H16A 110.2 . . ?
N1 C16 H16A 110.2 . . ?
C47 C16 H16B 110.2 . . ?
N1 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C46 C17 H17A 109.5 . . ?
C46 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C46 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C46 C17 112(3) . . ?
N1 C46 H46A 109.2 . . ?
C17 C46 H46A 109.2 . . ?
N1 C46 H46B 109.2 . . ?
C17 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N2 C47 C16 100(2) . . ?
N2 C47 H47A 111.8 . . ?
C16 C47 H47A 111.8 . . ?
N2 C47 H47B 111.8 . . ?
C16 C47 H47B 111.8 . . ?
H47A C47 H47B 109.6 . . ?
N1 C54 C55 119(3) . . ?
N1 C54 H54A 107.6 . . ?
C55 C54 H54A 107.6 . . ?
N1 C54 H54B 107.6 . . ?
C55 C54 H54B 107.6 . . ?
H54A C54 H54B 107.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
O2 C2 C1 O1 -3.1(16) . . . . ?
C3 C2 C1 O1 177.8(9) . . . . ?
O2 C2 C1 C5 177.6(9) . . . . ?
C3 C2 C1 C5 -1.5(11) . . . . ?
O1 C1 C5 O5 -0.6(17) . . . . ?
C2 C1 C5 O5 178.7(9) . . . . ?
O1 C1 C5 C4 -179.4(10) . . . . ?
C2 C1 C5 C4 -0.2(11) . . . . ?
O4 C4 C5 O5 4.1(15) . . . . ?
C3 C4 C5 O5 -177.1(9) . . . . ?
O4 C4 C5 C1 -176.9(9) . . . . ?
C3 C4 C5 C1 1.8(11) . . . . ?
C28 N6 C20 C21 -173.7(10) . . . . ?
C18 N6 C20 C21 -53.2(12) . . . . ?
O4 C4 C3 O3 -6.9(17) . . . . ?
C5 C4 C3 O3 174.4(10) . . . . ?
O4 C4 C3 C2 176.0(9) . . . . ?
C5 C4 C3 C2 -2.7(11) . . . . ?
O2 C2 C3 O3 6.4(18) . . . . ?
C1 C2 C3 O3 -174.6(10) . . . . ?
O2 C2 C3 C4 -176.5(10) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C47 N2 C8 C9 -167.1(16) . . . . ?
C7 N2 C8 C9 -171.7(11) . . . . ?
C22 N5 C24 C25 174.4(11) . . . . ?
C27 N5 C24 C25 -64.2(13) . . . . ?
C9 N3 C10 C11 -72.0(17) . . . . ?
C12 N3 C10 C11 168.1(13) . . . . ?
N2 C8 C9 N3 48.2(14) . . . . ?
C10 N3 C9 C8 105.4(14) . . . . ?
C12 N3 C9 C8 -138.2(11) . . . . ?
C28 N6 C18 C19 63.0(12) . . . . ?
C20 N6 C18 C19 -57.1(12) . . . . ?
C24 N5 C22 C23 63.7(14) . . . . ?
C27 N5 C22 C23 -58.3(15) . . . . ?
C10 N3 C12 C13 67.7(16) . . . . ?
C9 N3 C12 C13 -54.4(17) . . . . ?
C29 N4 C26 C27 -172.3(7) . . . . ?
N4 C26 C27 N5 48.1(10) . . . . ?
C24 N5 C27 C26 97.0(10) . . . . ?
C22 N5 C27 C26 -141.5(10) . . . . ?
C20 N6 C28 C29 -72.9(10) . . . . ?
C18 N6 C28 C29 164.3(9) . . . . ?
C26 N4 C29 C28 155.7(8) . . . . ?
N6 C28 C29 N4 -52.4(11) . . . . ?
C14 N1 C6 C7 68.4(16) . . . . ?
C56 N1 C6 C7 -174.9(12) . . . . ?
N1 C6 C7 N2 48.3(16) . . . . ?
C8 N2 C7 C6 98.2(14) . . . . ?
C6 N1 C14 C15 49.9(17) . . . . ?
C56 N1 C14 C15 -69.2(15) . . . . ?
C6 N1 C56 C57 59.7(17) . . . . ?
C14 N1 C56 C57 -179.0(14) . . . . ?
C54 N1 C16 C47 167(2) . . . . ?
C46 N1 C16 C47 -68(3) . . . . ?
C54 N1 C46 C17 -71(4) . . . . ?
C16 N1 C46 C17 171(3) . . . . ?
C8 N2 C47 C16 165.3(18) . . . . ?
N1 C16 C47 N2 -63(3) . . . . ?
C46 N1 C54 C55 -54(4) . . . . ?
C16 N1 C54 C55 64(4) . . . . ?

_refine_diff_density_max         0.957
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_rf1150s
_database_code_depnum_ccdc_archive 'CCDC 1518308'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu2(C5O5)(pmap)2](ClO4)2.2H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H44 Cu2 N8 O5, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C45 H48 Cl2 Cu2 N8 O15'
_chemical_formula_weight         1138.91

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                   15.6600(12)
_cell_length_b                   16.0434(13)
_cell_length_c                   20.4427(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.511(4)
_cell_angle_gamma                90
_cell_volume                     4810.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4000
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   0.712
_exptl_transmission_factor_max   0.938
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82504
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.388
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17785
_reflns_number_gt                13819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     1.000
_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 APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+22.9440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17785
_refine_ls_number_parameters     1493
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05805(8) 0.41219(8) 0.42597(7) 0.0216(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6738(2) 0.7597(2) 0.2872(2) 0.0541(9) Uani 1 1 d . . . . .
N1 N -0.0479(9) 0.3732(9) 0.3385(6) 0.063(4) Uani 1 1 d . . . . .
O1 O 0.1637(5) 0.4688(5) 0.4991(4) 0.0265(17) Uani 1 1 d . . . . .
C1 C 0.2038(7) 0.5291(6) 0.4828(5) 0.018(2) Uani 1 1 d . . . . .
Cu2 Cu 0.40338(8) 0.75975(8) 0.44233(7) 0.0217(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0547(3) 0.5665(2) 0.70872(18) 0.0517(9) Uani 1 1 d . . . . .
N2 N -0.0230(6) 0.5062(6) 0.4252(5) 0.033(2) Uani 1 1 d . . . . .
O2 O 0.3150(6) 0.5678(6) 0.5945(4) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.2790(7) 0.5779(7) 0.5305(6) 0.022(2) Uani 1 1 d . . . . .
Cu3 Cu 0.50179(9) 0.51124(9) -0.09593(7) 0.0314(3) Uani 1 1 d . . . . .
N3 N 0.0180(7) 0.3402(6) 0.5044(6) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.3693(5) 0.6884(4) 0.5098(4) 0.0241(17) Uani 1 1 d . . . . .
C3 C 0.3056(7) 0.6372(6) 0.4875(6) 0.020(2) Uani 1 1 d . . . . .
Cu4 Cu 0.90449(9) 0.20617(9) -0.08046(8) 0.0313(3) Uani 1 1 d . . . . .
N4 N 0.1411(6) 0.3242(6) 0.4151(6) 0.031(2) Uani 1 1 d . . . . .
O4 O 0.2518(5) 0.6727(5) 0.3648(4) 0.0301(18) Uani 1 1 d . . . . .
C4 C 0.2458(7) 0.6286(6) 0.4140(6) 0.020(2) Uani 1 1 d . . . . .
N5 N 0.4227(7) 0.8286(6) 0.3636(5) 0.033(2) Uani 1 1 d . . . . .
O5 O 0.1248(6) 0.5301(5) 0.3575(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.1841(7) 0.5595(6) 0.4106(6) 0.019(2) Uani 1 1 d . . . . .
O6 O 0.6224(5) 0.4648(5) -0.0304(4) 0.0294(18) Uani 1 1 d . . . . .
C6 C -0.0859(10) 0.4668(12) 0.3057(9) 0.076(6) Uani 1 1 d . . . . .
H6A H -0.044727 0.490799 0.283295 0.092 Uiso 1 1 calc R U . . .
H6B H -0.147440 0.461387 0.269680 0.092 Uiso 1 1 calc R U . . .
N6 N 0.3079(6) 0.8459(6) 0.4387(5) 0.027(2) Uani 1 1 d . . . . .
O7 O 0.7889(5) 0.3887(5) 0.0658(4) 0.035(2) Uani 1 1 d . . . . .
C7 C -0.0897(9) 0.5229(9) 0.3629(8) 0.053(4) Uani 1 1 d . . . . .
N7 N 0.4754(6) 0.6641(6) 0.4246(5) 0.024(2) Uani 1 1 d . . . . .
O8 O 0.8634(5) 0.2800(5) -0.0169(4) 0.0318(19) Uani 1 1 d . . . . .
C8 C -0.1563(12) 0.5804(11) 0.3570(11) 0.091(7) Uani 1 1 d . . . . .
H8 H -0.202805 0.589701 0.313004 0.109 Uiso 1 1 calc R U . . .
N8 N 0.5120(6) 0.8206(6) 0.5314(5) 0.026(2) Uani 1 1 d . . . . .
C9 C -0.1564(11) 0.6240(11) 0.4133(10) 0.069(5) Uani 1 1 d . . . . .
H9 H -0.201837 0.665049 0.409050 0.083 Uiso 1 1 calc R U . . .
O9 O 0.7505(6) 0.2939(5) -0.1635(4) 0.037(2) Uani 1 1 d . . . . .
C10 C -0.0889(11) 0.6082(8) 0.4782(9) 0.052(4) Uani 1 1 d . . . . .
H10 H -0.087895 0.638187 0.518478 0.062 Uiso 1 1 calc R U . . .
O10 O 0.5884(6) 0.3976(6) -0.1691(5) 0.049(3) Uani 1 1 d . . . . .
N11 N 0.5001(8) 0.6124(6) -0.0229(5) 0.037(2) Uani 1 1 d . . . . .
O11 O 0.7482(8) 0.7667(10) 0.2661(8) 0.097(5) Uani 1 1 d . . . . .
C11 C -0.0228(9) 0.5476(7) 0.4829(8) 0.038(3) Uani 1 1 d . . . . .
H11 H 0.022512 0.535508 0.526836 0.046 Uiso 1 1 calc R U . . .
C12 C -0.1251(11) 0.3363(11) 0.3594(11) 0.076(6) Uani 1 1 d . . . . .
H12A H -0.148340 0.378919 0.383964 0.091 Uiso 1 1 calc R U . . .
H12B H -0.176005 0.318568 0.317165 0.091 Uiso 1 1 calc R U . . .
O12 O 0.5928(6) 0.7967(7) 0.2388(6) 0.060(3) Uani 1 1 d . . . . .
C14 C -0.0506(9) 0.2863(9) 0.4825(8) 0.046(4) Uani 1 1 d . . . . .
N14 N 0.8027(6) 0.1263(6) -0.0904(5) 0.029(2) Uani 1 1 d . . . . .
C13 C -0.0907(12) 0.2660(11) 0.4044(9) 0.073(5) Uani 1 1 d . . . . .
H13A H -0.042975 0.238549 0.390604 0.088 Uiso 1 1 calc R U . . .
H13B H -0.140911 0.225395 0.396830 0.088 Uiso 1 1 calc R U . . .
O13 O 0.6550(10) 0.6703(9) 0.2748(8) 0.102(5) Uani 1 1 d . . . . .
N13 N 0.9218(8) 0.1371(8) -0.1601(6) 0.050(3) Uani 1 1 d . . . . .
C15 C -0.0800(10) 0.2425(8) 0.5298(9) 0.050(4) Uani 1 1 d . . . . .
H15 H -0.131079 0.206334 0.513103 0.060 Uiso 1 1 calc R U . . .
O15 O 0.0184(15) 0.5815(11) 0.6384(8) 0.149(9) Uani 1 1 d . . . . .
N15 N 0.9828(7) 0.3013(7) -0.0926(6) 0.043(3) Uani 1 1 d . . . . .
O16 O 0.0987(15) 0.6291(13) 0.7507(11) 0.177(10) Uani 1 1 d . . . . .
N16 N 1.0067(7) 0.1408(7) 0.0083(6) 0.043(3) Uani 1 1 d . . . . .
C16 C -0.0352(12) 0.2518(10) 0.6001(10) 0.065(5) Uani 1 1 d . . . . .
H16 H -0.053353 0.220367 0.632411 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0368(11) 0.3073(9) 0.6236(9) 0.054(4) Uani 1 1 d . . . . .
H17 H 0.069261 0.314847 0.672079 0.065 Uiso 1 1 calc R U . . .
O17 O 0.0990(11) 0.4925(10) 0.7246(10) 0.119(6) Uani 1 1 d . . . . .
C19 C -0.0340(16) 0.3318(16) 0.2850(12) 0.103(8) Uani 1 1 d . . . . .
H19A H -0.074979 0.354574 0.239950 0.124 Uiso 1 1 calc R U . . .
H19B H -0.048913 0.272089 0.287006 0.124 Uiso 1 1 calc R U . . .
C18 C 0.0599(9) 0.3519(7) 0.5737(7) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.107211 0.392147 0.589157 0.045 Uiso 1 1 calc R U . . .
O18 O -0.0297(13) 0.560(2) 0.7172(11) 0.231(16) Uani 1 1 d . . . . .
C20 C 0.0612(11) 0.3400(12) 0.2891(10) 0.085(7) Uani 1 1 d . . . . .
H20A H 0.076850 0.399999 0.291690 0.102 Uiso 1 1 calc R U . . .
H20B H 0.066409 0.317701 0.245556 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1306(9) 0.2956(10) 0.3512(9) 0.055(4) Uani 1 1 d . . . . .
C22 C 0.1840(12) 0.2281(11) 0.3436(11) 0.080(6) Uani 1 1 d . . . . .
H22 H 0.177730 0.207069 0.298654 0.096 Uiso 1 1 calc R U . . .
C24 C 0.2586(10) 0.2236(9) 0.4670(10) 0.052(4) Uani 1 1 d . . . . .
H24 H 0.303947 0.201650 0.507565 0.062 Uiso 1 1 calc R U . . .
O24 O 0.4373(15) 0.7965(10) 0.7606(10) 0.143(8) Uani 1 1 d . . . . .
C23 C 0.2462(10) 0.1931(10) 0.4038(12) 0.070(6) Uani 1 1 d . . . . .
H23 H 0.280827 0.146059 0.399680 0.084 Uiso 1 1 calc R U . . .
O23 O 0.4723(14) 0.9266(11) 0.7616(8) 0.126(6) Uani 1 1 d . . . . .
C25 C 0.2025(9) 0.2888(8) 0.4710(9) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.208026 0.309268 0.515921 0.054 Uiso 1 1 calc R U . . .
C26 C 0.3244(12) 0.8662(10) 0.3267(8) 0.063(4) Uani 1 1 d . U . . .
H26A H 0.329634 0.917549 0.301421 0.076 Uiso 1 1 calc R U . . .
H26B H 0.287173 0.825782 0.291724 0.076 Uiso 1 1 calc R U . . .
C29 C 0.1755(10) 0.9665(9) 0.4214(9) 0.057(4) Uani 1 1 d . . . . .
H29 H 0.128982 1.006912 0.414988 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2102(11) 0.9486(9) 0.3670(8) 0.054(4) Uani 1 1 d . . . . .
H28 H 0.188890 0.978462 0.324192 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2748(9) 0.8874(7) 0.3778(7) 0.037(3) Uani 1 1 d . . . . .
C30 C 0.2113(9) 0.9235(9) 0.4835(8) 0.048(4) Uani 1 1 d . . . . .
H30 H 0.190793 0.935434 0.521067 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4498(10) 0.7879(10) 0.3128(8) 0.050(4) Uani 1 1 d . . . . .
H32A H 0.517124 0.789307 0.327918 0.060 Uiso 1 1 calc R U . . .
H32B H 0.425208 0.819054 0.268314 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2767(8) 0.8636(8) 0.4911(7) 0.034(3) Uani 1 1 d . . . . .
H31 H 0.300377 0.833898 0.533865 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5721(10) 0.5290(8) 0.3990(8) 0.043(3) Uani 1 1 d . . . . .
H36 H 0.605010 0.482927 0.390726 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5228(9) 0.5799(10) 0.3462(7) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.520045 0.568898 0.299859 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4754(8) 0.6491(9) 0.3597(6) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.4203(9) 0.7038(11) 0.3008(7) 0.054(4) Uani 1 1 d . . . . .
H33A H 0.426257 0.684093 0.256692 0.064 Uiso 1 1 calc R U . . .
H33B H 0.355145 0.700317 0.295728 0.064 Uiso 1 1 calc R U . . .
C37 C 0.5726(9) 0.5468(7) 0.4651(8) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.606122 0.512456 0.503254 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4833(11) 0.9033(9) 0.3970(8) 0.057(4) Uani 1 1 d . . . . .
H39A H 0.492947 0.936392 0.359368 0.068 Uiso 1 1 calc R U . . .
H39B H 0.449662 0.938953 0.419307 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5247(8) 0.6143(7) 0.4761(6) 0.029(3) Uani 1 1 d . . . . .
H38 H 0.527018 0.625691 0.522263 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5707(10) 0.8845(10) 0.4482(7) 0.052(4) Uani 1 1 d . . . . .
H40A H 0.612848 0.930763 0.448866 0.062 Uiso 1 1 calc R U . . .
H40B H 0.594617 0.833693 0.433036 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5726(8) 0.8708(7) 0.5217(6) 0.030(3) Uani 1 1 d . . . . .
C42 C 0.6410(8) 0.9078(8) 0.5778(7) 0.036(3) Uani 1 1 d . . . . .
H42 H 0.685209 0.942512 0.569357 0.043 Uiso 1 1 calc R U . . .
C43 C 0.6444(9) 0.8941(8) 0.6452(7) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.690673 0.919100 0.683614 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5793(8) 0.8434(8) 0.6558(6) 0.036(3) Uani 1 1 d . . . . .
H44 H 0.578905 0.833174 0.701420 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5150(8) 0.8081(7) 0.5981(6) 0.028(3) Uani 1 1 d . . . . .
H45 H 0.470174 0.773052 0.605219 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6720(7) 0.4135(7) -0.0485(6) 0.024(2) Uani 1 1 d . . . . .
C47 C 0.7553(7) 0.3764(8) 0.0011(6) 0.028(3) Uani 1 1 d . . . . .
C48 C 0.7929(7) 0.3245(6) -0.0399(7) 0.028(3) Uani 1 1 d . . . . .
C49 C 0.7340(7) 0.3282(7) -0.1153(6) 0.025(2) Uani 1 1 d . . . . .
C50 C 0.6552(7) 0.3829(7) -0.1184(6) 0.023(2) Uani 1 1 d . . . . .
C57 C 0.3244(11) 0.6003(11) -0.1406(9) 0.071(5) Uani 1 1 d . U . . .
H57A H 0.269775 0.617428 -0.180303 0.085 Uiso 1 1 calc R U . A 1
H57B H 0.302159 0.579781 -0.103732 0.085 Uiso 1 1 calc R U . A 1
C58 C 0.3732(12) 0.6726(10) -0.1147(8) 0.062(4) Uani 1 1 d . U . . .
H58A H 0.328813 0.718368 -0.120074 0.074 Uiso 1 1 calc R U . . .
H58B H 0.409021 0.686328 -0.144712 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4382(9) 0.6724(7) -0.0391(7) 0.034(3) Uani 1 1 d . U . . .
C60 C 0.4289(10) 0.7286(8) 0.0090(9) 0.047(4) Uani 1 1 d . . . . .
H60 H 0.382066 0.769467 -0.005333 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4857(9) 0.7263(9) 0.0765(8) 0.050(4) Uani 1 1 d . . . . .
H61 H 0.479432 0.764957 0.109742 0.060 Uiso 1 1 calc R U . . .
C62 C 0.5531(10) 0.6660(11) 0.0956(7) 0.057(4) Uani 1 1 d . . . . .
H62 H 0.594361 0.662485 0.142371 0.068 Uiso 1 1 calc R U . . .
C63 C 0.5593(9) 0.6105(9) 0.0450(7) 0.046(4) Uani 1 1 d . . . . .
H63 H 0.606375 0.569808 0.058010 0.055 Uiso 1 1 calc R U . . .
C72 C 0.8169(11) 0.1098(9) -0.2036(8) 0.054(4) Uani 1 1 d . . . . .
H72A H 0.785053 0.155853 -0.234913 0.065 Uiso 1 1 calc R U . . .
H72B H 0.816538 0.060485 -0.232774 0.065 Uiso 1 1 calc R U . . .
C73 C 0.7677(9) 0.0895(8) -0.1537(7) 0.038(3) Uani 1 1 d . . . . .
C74 C 0.6923(11) 0.0426(10) -0.1720(9) 0.058(4) Uani 1 1 d . . . . .
H74 H 0.668318 0.019865 -0.217784 0.070 Uiso 1 1 calc R U . . .
C75 C 0.6492(10) 0.0271(9) -0.1247(9) 0.060(4) Uani 1 1 d . . . . .
H75 H 0.596720 -0.007468 -0.136875 0.072 Uiso 1 1 calc R U . . .
C76 C 0.6845(10) 0.0632(10) -0.0590(9) 0.060(5) Uani 1 1 d . . . . .
H76 H 0.656140 0.054855 -0.025352 0.072 Uiso 1 1 calc R U . . .
C77 C 0.7635(8) 0.1125(8) -0.0435(7) 0.037(3) Uani 1 1 d . . . . .
H77 H 0.789318 0.136419 0.001704 0.044 Uiso 1 1 calc R U . . .
C78 C 0.9551(11) 0.1841(11) -0.2088(9) 0.065(5) Uani 1 1 d . . . . .
H78A H 1.022535 0.182288 -0.191053 0.078 Uiso 1 1 calc R U . . .
H78B H 0.933244 0.155970 -0.254778 0.078 Uiso 1 1 calc R U . . .
C79 C 0.9259(12) 0.2709(13) -0.2183(10) 0.078(6) Uani 1 1 d . . . . .
H79A H 0.861417 0.275198 -0.221707 0.093 Uiso 1 1 calc R U . . .
H79B H 0.930991 0.292868 -0.262017 0.093 Uiso 1 1 calc R U . . .
C80 C 0.9850(11) 0.3206(12) -0.1574(9) 0.062(5) Uani 1 1 d . . . . .
C81 C 1.0345(13) 0.3876(12) -0.1647(12) 0.077(6) Uani 1 1 d . . . . .
H81 H 1.034827 0.401668 -0.209754 0.092 Uiso 1 1 calc R U . . .
C82 C 1.0825(12) 0.4335(11) -0.1100(12) 0.073(6) Uani 1 1 d . . . . .
H82 H 1.116006 0.480265 -0.116386 0.088 Uiso 1 1 calc R U . . .
C83 C 1.0838(11) 0.4134(11) -0.0436(10) 0.069(5) Uani 1 1 d . . . . .
H83 H 1.118129 0.445133 -0.003799 0.083 Uiso 1 1 calc R U . . .
C84 C 1.0324(10) 0.3442(10) -0.0378(9) 0.057(4) Uani 1 1 d . . . . .
H84 H 1.033438 0.327864 0.007140 0.068 Uiso 1 1 calc R U . . .
C85 C 0.9745(12) 0.0610(11) -0.1340(9) 0.066(5) Uani 1 1 d . . . . .
H85A H 0.983123 0.030422 -0.173318 0.079 Uiso 1 1 calc R U . . .
H85B H 0.940878 0.024319 -0.112446 0.079 Uiso 1 1 calc R U . . .
C86 C 1.0643(11) 0.0828(14) -0.0817(10) 0.076(6) Uani 1 1 d . . . . .
H86A H 1.082932 0.138339 -0.093029 0.092 Uiso 1 1 calc R U . . .
H86B H 1.110179 0.041756 -0.084385 0.092 Uiso 1 1 calc R U . . .
C87 C 1.0627(10) 0.0842(10) -0.0024(10) 0.064(5) Uani 1 1 d . . . . .
C88 C 1.1174(14) 0.0373(12) 0.0508(11) 0.089(7) Uani 1 1 d . . . . .
H88 H 1.156831 -0.002892 0.042360 0.106 Uiso 1 1 calc R U . . .
C90 C 1.0589(10) 0.1047(9) 0.1301(9) 0.056(4) Uani 1 1 d . . . . .
H90 H 1.056059 0.112078 0.175381 0.067 Uiso 1 1 calc R U . . .
C91 C 1.0044(8) 0.1519(8) 0.0722(7) 0.039(3) Uani 1 1 d . . . . .
H91 H 0.964646 0.192955 0.079119 0.047 Uiso 1 1 calc R U . . .
C89 C 1.1160(12) 0.0479(12) 0.1172(12) 0.085(7) Uani 1 1 d . . . . .
H89 H 1.155190 0.015381 0.154435 0.102 Uiso 1 1 calc R U . . .
O14 O 0.6883(9) 0.7778(14) 0.3520(8) 0.136(7) Uani 1 1 d . U . . .
Cl4A Cl 0.4075(7) 0.8963(8) 0.7732(6) 0.070(4) Uani 0.50(2) 1 d . . P B 1
Cl3A Cl 0.1627(10) 0.3449(7) 0.1612(6) 0.147(8) Uani 0.574(16) 1 d D . P C 1
O25A O 0.3334(17) 0.928(2) 0.7119(14) 0.087(10) Uani 0.50(2) 1 d . . P B 1
O22A O 0.2095(17) 0.3527(16) 0.1143(11) 0.148(14) Uani 0.574(16) 1 d D U P C 1
O21A O 0.1841(15) 0.2666(8) 0.1953(10) 0.097(8) Uani 0.574(16) 1 d D U P C 1
O20A O 0.0680(11) 0.3508(15) 0.1263(11) 0.138(12) Uani 0.574(16) 1 d D U P C 1
O19A O 0.1891(14) 0.4088(9) 0.2122(8) 0.087(8) Uani 0.574(16) 1 d D U P C 1
N9A N 0.3656(14) 0.5222(14) -0.1663(11) 0.033(5) Uani 0.578(19) 1 d D U P D 1
O26A O 0.404(2) 0.919(3) 0.8353(15) 0.16(2) Uani 0.50(2) 1 d . . P B 1
C51A C 0.3253(19) 0.4342(17) -0.1583(18) 0.051(6) Uani 0.578(19) 1 d D U P D 1
H51A H 0.257969 0.438129 -0.176011 0.062 Uiso 0.578(19) 1 calc R U P D 1
H51B H 0.342626 0.393666 -0.187923 0.062 Uiso 0.578(19) 1 calc R U P D 1
C52A C 0.3572(18) 0.4006(18) -0.0830(16) 0.044(7) Uani 0.578(19) 1 d . U P D 1
C53A C 0.301(2) 0.349(2) -0.062(2) 0.051(8) Uani 0.578(19) 1 d . U P D 1
H53A H 0.243629 0.329474 -0.091418 0.061 Uiso 0.578(19) 1 calc R U P D 1
C54A C 0.342(2) 0.3278(19) 0.0124(19) 0.062(8) Uani 0.578(19) 1 d . U P D 1
H54A H 0.309614 0.293547 0.033742 0.074 Uiso 0.578(19) 1 calc R U P D 1
C55A C 0.4263(18) 0.3573(15) 0.0508(15) 0.042(6) Uani 0.578(19) 1 d . U P D 1
H55A H 0.451785 0.341371 0.098514 0.050 Uiso 0.578(19) 1 calc R U P D 1
C56A C 0.4773(19) 0.4094(19) 0.0241(15) 0.038(7) Uani 0.578(19) 1 d . U P D 1
H56A H 0.535301 0.429798 0.052691 0.045 Uiso 0.578(19) 1 calc R U P D 1
N10A N 0.4407(14) 0.4297(13) -0.0442(14) 0.022(5) Uani 0.578(19) 1 d . U P D 1
C64A C 0.349(2) 0.5390(17) -0.2363(13) 0.049(7) Uani 0.578(19) 1 d . . P D 1
H64A H 0.340941 0.599665 -0.245104 0.059 Uiso 0.578(19) 1 calc R U P D 1
H64B H 0.292811 0.510286 -0.265846 0.059 Uiso 0.578(19) 1 calc R U P D 1
C65A C 0.4275(17) 0.5091(16) -0.2531(12) 0.042(6) Uani 0.578(19) 1 d . U P D 1
H65A H 0.444075 0.452677 -0.232967 0.050 Uiso 0.578(19) 1 calc R U P D 1
H65B H 0.409341 0.504132 -0.304425 0.050 Uiso 0.578(19) 1 calc R U P D 1
C66A C 0.507(2) 0.5623(16) -0.2275(14) 0.030(5) Uani 0.578(19) 1 d . U P D 1
C67A C 0.542(2) 0.6052(16) -0.2709(14) 0.048(7) Uani 0.578(19) 1 d . U P D 1
H67A H 0.513339 0.603420 -0.320298 0.058 Uiso 0.578(19) 1 calc R U P D 1
C68A C 0.626(2) 0.655(2) -0.2361(17) 0.052(8) Uani 0.578(19) 1 d . U P D 1
H68A H 0.655476 0.681160 -0.264054 0.063 Uiso 0.578(19) 1 calc R U P D 1
C69A C 0.663(3) 0.663(2) -0.164(2) 0.077(10) Uani 0.578(19) 1 d . U P D 1
H69A H 0.711955 0.699340 -0.141757 0.092 Uiso 0.578(19) 1 calc R U P D 1
C70A C 0.622(3) 0.614(2) -0.129(2) 0.057(9) Uani 0.578(19) 1 d . U P D 1
H70A H 0.649097 0.613248 -0.079187 0.068 Uiso 0.578(19) 1 calc R U P D 1
N12A N 0.5467(16) 0.5688(13) -0.1569(11) 0.024(6) Uani 0.578(19) 1 d . U P D 1
Cl4B Cl 0.3887(7) 0.8625(9) 0.7409(7) 0.060(4) Uani 0.50(2) 1 d . U P B 2
Cl3B Cl 0.1892(9) 0.3451(11) 0.1458(7) 0.104(7) Uani 0.426(16) 1 d D . P C 2
O25B O 0.3396(14) 0.8702(16) 0.6676(10) 0.062(7) Uani 0.50(2) 1 d . . P B 2
O22B O 0.146(2) 0.4159(16) 0.1089(18) 0.159(11) Uani 0.426(16) 1 d D U P C 2
O21B O 0.157(3) 0.329(3) 0.2010(15) 0.159(11) Uani 0.426(16) 1 d D U P C 2
O20B O 0.2846(11) 0.356(2) 0.1729(19) 0.159(11) Uani 0.426(16) 1 d D U P C 2
O19B O 0.170(2) 0.2754(17) 0.1005(16) 0.159(11) Uani 0.426(16) 1 d D U P C 2
N9B N 0.389(2) 0.551(2) -0.1741(17) 0.038(8) Uani 0.422(19) 1 d D U P D 2
O26B O 0.3385(18) 0.851(2) 0.7792(14) 0.094(11) Uani 0.50(2) 1 d . . P B 2
C51B C 0.326(3) 0.467(3) -0.186(2) 0.051(6) Uani 0.422(19) 1 d D U P D 2
H51C H 0.260334 0.482292 -0.203958 0.062 Uiso 0.422(19) 1 calc R U P D 2
H51D H 0.337471 0.430398 -0.221289 0.062 Uiso 0.422(19) 1 calc R U P D 2
C52B C 0.351(2) 0.418(2) -0.112(2) 0.032(8) Uani 0.422(19) 1 d . U P D 2
C53B C 0.288(3) 0.362(3) -0.103(3) 0.065(12) Uani 0.422(19) 1 d . U P D 2
H53B H 0.232745 0.346538 -0.139214 0.078 Uiso 0.422(19) 1 calc R U P D 2
C54B C 0.317(3) 0.330(3) -0.034(3) 0.049(12) Uani 0.422(19) 1 d . U P D 2
H54B H 0.275174 0.296118 -0.022851 0.058 Uiso 0.422(19) 1 calc R U P D 2
C55B C 0.393(3) 0.342(3) 0.013(2) 0.054(10) Uani 0.422(19) 1 d . U P D 2
H55B H 0.407419 0.315464 0.057208 0.065 Uiso 0.422(19) 1 calc R U P D 2
C56B C 0.458(2) 0.399(2) -0.001(2) 0.027(8) Uani 0.422(19) 1 d . U P D 2
H56B H 0.516146 0.410730 0.032965 0.032 Uiso 0.422(19) 1 calc R U P D 2
N10B N 0.431(2) 0.4347(19) -0.0684(17) 0.024(8) Uani 0.422(19) 1 d . U P D 2
C64B C 0.389(3) 0.578(3) -0.2400(18) 0.046(9) Uani 0.422(19) 1 d . U P D 2
H64C H 0.392079 0.639186 -0.240517 0.055 Uiso 0.422(19) 1 calc R U P D 2
H64D H 0.331230 0.560305 -0.276608 0.055 Uiso 0.422(19) 1 calc R U P D 2
C65B C 0.468(3) 0.542(2) -0.257(2) 0.039(8) Uani 0.422(19) 1 d . U P D 2
H65C H 0.473724 0.481208 -0.248045 0.047 Uiso 0.422(19) 1 calc R U P D 2
H65D H 0.459882 0.551704 -0.306815 0.047 Uiso 0.422(19) 1 calc R U P D 2
C66B C 0.548(3) 0.584(2) -0.2130(17) 0.032(8) Uani 0.422(19) 1 d . U P D 2
C67B C 0.603(3) 0.625(3) -0.254(2) 0.051(11) Uani 0.422(19) 1 d . U P D 2
H67B H 0.587191 0.623374 -0.303493 0.061 Uiso 0.422(19) 1 calc R U P D 2
C68B C 0.684(4) 0.667(3) -0.203(3) 0.086(15) Uani 0.422(19) 1 d . U P D 2
H68B H 0.721883 0.698064 -0.221984 0.104 Uiso 0.422(19) 1 calc R U P D 2
C69B C 0.710(3) 0.664(2) -0.131(2) 0.047(9) Uani 0.422(19) 1 d . U P D 2
H69B H 0.764507 0.690658 -0.101830 0.057 Uiso 0.422(19) 1 calc R U P D 2
C70B C 0.655(3) 0.623(3) -0.104(3) 0.052(12) Uani 0.422(19) 1 d . U P D 2
H70B H 0.670570 0.622472 -0.054720 0.063 Uiso 0.422(19) 1 calc R U P D 2
N12B N 0.576(3) 0.581(2) -0.1460(19) 0.030(9) Uani 0.422(19) 1 d . U P D 2
O30 O 0.7409(8) 0.5024(8) 0.1502(5) 0.069(3) Uani 1 1 d . . . . .
H92 H 0.758080 0.470819 0.125901 0.104 Uiso 1 1 d . U . . .
H93 H 0.695590 0.479069 0.156830 0.104 Uiso 1 1 d . U . . .
O31 O 0.1706(8) 0.7121(8) -0.1151(6) 0.076(3) Uani 1 1 d . . . . .
H94 H 0.142140 0.754600 -0.109810 0.114 Uiso 1 1 d . U . . .
H95 H 0.140540 0.692700 -0.154840 0.114 Uiso 1 1 d . U . . .
O32 O 0.8168(9) 0.6659(9) 0.1765(8) 0.098(5) Uani 1 1 d . . . . .
H96 H 0.801510 0.617381 0.160521 0.147 Uiso 1 1 d . U . . .
H97 H 0.791590 0.678110 0.205160 0.147 Uiso 1 1 d . U . . .
O33 O 0.3127(13) 0.7476(11) 0.6296(9) 0.124(6) Uani 1 1 d . . . . .
H98 H 0.361421 0.752370 0.665931 0.186 Uiso 1 1 d . U . . .
H99 H 0.321401 0.714100 0.601081 0.186 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.968(10) . ?
Cu1 N4 1.984(9) . ?
Cu1 O1 2.016(7) . ?
Cu1 N1 2.064(11) . ?
Cu1 N3 2.236(10) . ?
Cl1 O14 1.295(14) . ?
Cl1 O11 1.381(12) . ?
Cl1 O12 1.435(11) . ?
Cl1 O13 1.469(15) . ?
N1 C19 1.36(2) . ?
N1 C12 1.54(2) . ?
N1 C6 1.67(2) . ?
O1 C1 1.260(12) . ?
C1 C2 1.465(14) . ?
C1 C5 1.481(15) . ?
Cu2 O3 2.002(7) . ?
Cu2 N7 2.011(9) . ?
Cu2 N6 2.019(10) . ?
Cu2 N5 2.060(10) . ?
Cu2 N8 2.234(9) . ?
Cl2 O16 1.344(16) . ?
Cl2 O17 1.356(14) . ?
Cl2 O15 1.370(14) . ?
Cl2 O18 1.40(2) . ?
N2 C11 1.352(17) . ?
N2 C7 1.361(17) . ?
O2 C2 1.240(13) . ?
C2 C3 1.452(15) . ?
Cu3 N10B 1.86(3) . ?
Cu3 N12A 1.88(2) . ?
Cu3 N9B 2.03(3) . ?
Cu3 O6 2.036(8) . ?
Cu3 N10A 2.11(2) . ?
Cu3 N12B 2.12(4) . ?
Cu3 N9A 2.12(2) . ?
Cu3 N11 2.211(10) . ?
N3 C14 1.329(16) . ?
N3 C18 1.350(17) . ?
O3 C3 1.249(12) . ?
C3 C4 1.473(15) . ?
Cu4 N14 1.999(10) . ?
Cu4 O8 2.023(8) . ?
Cu4 N15 2.028(11) . ?
Cu4 N13 2.064(12) . ?
Cu4 N16 2.217(11) . ?
N4 C25 1.337(17) . ?
N4 C21 1.340(19) . ?
O4 C4 1.259(13) . ?
C4 C5 1.456(14) . ?
N5 C32 1.410(17) . ?
N5 C39 1.533(18) . ?
N5 C26 1.577(18) . ?
O5 C5 1.247(13) . ?
O6 C46 1.273(13) . ?
C6 C7 1.49(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N6 C27 1.345(15) . ?
N6 C31 1.353(15) . ?
O7 C47 1.256(14) . ?
C7 C8 1.37(2) . ?
N7 C38 1.332(14) . ?
N7 C34 1.349(16) . ?
O8 C48 1.259(13) . ?
C8 C9 1.35(3) . ?
C8 H8 0.9500 . ?
N8 C41 1.312(14) . ?
N8 C45 1.363(15) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9500 . ?
O9 C49 1.231(13) . ?
C10 C11 1.397(19) . ?
C10 H10 0.9500 . ?
O10 C50 1.210(13) . ?
N11 C59 1.324(15) . ?
N11 C63 1.373(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.44(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.40(2) . ?
C14 C13 1.53(2) . ?
N14 C77 1.327(16) . ?
N14 C73 1.352(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N13 C85 1.466(19) . ?
N13 C78 1.481(19) . ?
N13 C72 1.63(2) . ?
C15 C16 1.37(2) . ?
C15 H15 0.9500 . ?
N15 C84 1.313(19) . ?
N15 C80 1.37(2) . ?
N16 C87 1.333(19) . ?
N16 C91 1.332(18) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(19) . ?
C17 H17 0.9500 . ?
C19 C20 1.47(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18 0.9500 . ?
C20 C21 1.53(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.41(2) . ?
C22 C23 1.39(3) . ?
C22 H22 0.9500 . ?
C24 C23 1.33(2) . ?
C24 C25 1.387(19) . ?
C24 H24 0.9500 . ?
O24 Cl4B 1.28(2) . ?
O24 Cl4A 1.71(2) . ?
C23 H23 0.9500 . ?
O23 Cl4A 1.221(19) . ?
O23 Cl4B 1.60(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.54(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C29 C30 1.38(2) . ?
C29 C28 1.43(2) . ?
C29 H29 0.9500 . ?
C28 C27 1.372(19) . ?
C28 H28 0.9500 . ?
C30 C31 1.373(18) . ?
C30 H30 0.9500 . ?
C32 C33 1.42(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31 0.9500 . ?
C36 C35 1.36(2) . ?
C36 C37 1.377(19) . ?
C36 H36 0.9500 . ?
C35 C34 1.416(19) . ?
C35 H35 0.9500 . ?
C34 C33 1.496(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C37 C38 1.379(17) . ?
C37 H37 0.9500 . ?
C39 C40 1.43(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 H38 0.9500 . ?
C40 C41 1.509(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.398(17) . ?
C42 C43 1.379(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(16) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C50 1.445(16) . ?
C46 C47 1.469(15) . ?
C47 C48 1.445(16) . ?
C48 C49 1.495(17) . ?
C49 C50 1.499(15) . ?
C57 C58 1.39(2) . ?
C57 N9A 1.58(3) . ?
C57 N9B 1.61(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.53(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.379(18) . ?
C60 C61 1.36(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.38(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(19) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C72 C73 1.51(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.34(2) . ?
C74 C75 1.38(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.39(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.407(18) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.46(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.49(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.36(2) . ?
C81 C82 1.33(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.39(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.40(2) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.48(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.63(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.35(2) . ?
C88 C89 1.37(3) . ?
C88 H88 0.9500 . ?
C90 C89 1.37(3) . ?
C90 C91 1.412(18) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C89 H89 0.9500 . ?
Cl4A O26A 1.34(3) . ?
Cl4A O25A 1.47(3) . ?
Cl3A O22A 1.401(10) . ?
Cl3A O20A 1.407(9) . ?
Cl3A O21A 1.417(9) . ?
Cl3A O19A 1.418(9) . ?
N9A C64A 1.39(3) . ?
N9A C51A 1.58(3) . ?
C51A C52A 1.54(4) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A N10A 1.35(3) . ?
C52A C53A 1.38(4) . ?
C53A C54A 1.46(5) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.36(4) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.39(4) . ?
C55A H55A 0.9500 . ?
C56A N10A 1.35(4) . ?
C56A H56A 0.9500 . ?
C64A C65A 1.47(4) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A C66A 1.45(4) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A N12A 1.36(4) . ?
C66A C67A 1.38(3) . ?
C67A C68A 1.49(5) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.38(5) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.37(5) . ?
C69A H69A 0.9500 . ?
C70A N12A 1.33(5) . ?
C70A H70A 0.9500 . ?
Cl4B O26B 1.30(2) . ?
Cl4B O25B 1.43(2) . ?
Cl3B O22B 1.399(10) . ?
Cl3B O21B 1.407(10) . ?
Cl3B O20B 1.411(10) . ?
Cl3B O19B 1.416(10) . ?
N9B C64B 1.42(5) . ?
N9B C51B 1.64(4) . ?
C51B C52B 1.63(5) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B N10B 1.29(5) . ?
C52B C53B 1.39(5) . ?
C53B C54B 1.42(6) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.25(6) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.48(6) . ?
C55B H55B 0.9500 . ?
C56B N10B 1.41(5) . ?
C56B H56B 0.9500 . ?
C64B C65B 1.52(5) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B C66B 1.42(5) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B N12B 1.28(5) . ?
C66B C67B 1.54(6) . ?
C67B C68B 1.50(7) . ?
C67B H67B 0.9500 . ?
C68B C69B 1.39(7) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.35(6) . ?
C69B H69B 0.9500 . ?
C70B N12B 1.41(6) . ?
C70B H70B 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
N2 Cu1 N4 172.2(4) . . ?
N2 Cu1 O1 91.1(4) . . ?
N4 Cu1 O1 90.2(4) . . ?
N2 Cu1 N1 84.5(5) . . ?
N4 Cu1 N1 92.7(5) . . ?
O1 Cu1 N1 168.7(4) . . ?
N2 Cu1 N3 93.4(4) . . ?
N4 Cu1 N3 94.2(4) . . ?
O1 Cu1 N3 93.7(3) . . ?
N1 Cu1 N3 97.0(5) . . ?
O14 Cl1 O11 115.9(10) . . ?
O14 Cl1 O12 114.0(8) . . ?
O11 Cl1 O12 113.0(8) . . ?
O14 Cl1 O13 110.3(13) . . ?
O11 Cl1 O13 99.5(10) . . ?
O12 Cl1 O13 102.1(8) . . ?
C19 N1 C12 113.5(14) . . ?
C19 N1 C6 104.6(16) . . ?
C12 N1 C6 104.8(13) . . ?
C19 N1 Cu1 122.5(14) . . ?
C12 N1 Cu1 110.4(10) . . ?
C6 N1 Cu1 98.1(8) . . ?
C1 O1 Cu1 120.3(7) . . ?
O1 C1 C2 126.3(10) . . ?
O1 C1 C5 124.6(9) . . ?
C2 C1 C5 109.0(8) . . ?
O3 Cu2 N7 89.4(3) . . ?
O3 Cu2 N6 92.5(3) . . ?
N7 Cu2 N6 166.2(4) . . ?
O3 Cu2 N5 172.6(4) . . ?
N7 Cu2 N5 91.3(4) . . ?
N6 Cu2 N5 85.1(4) . . ?
O3 Cu2 N8 89.9(3) . . ?
N7 Cu2 N8 99.5(3) . . ?
N6 Cu2 N8 94.2(4) . . ?
N5 Cu2 N8 97.2(4) . . ?
O16 Cl2 O17 113.4(12) . . ?
O16 Cl2 O15 118.0(13) . . ?
O17 Cl2 O15 113.3(13) . . ?
O16 Cl2 O18 105.8(15) . . ?
O17 Cl2 O18 109.3(16) . . ?
O15 Cl2 O18 94.6(14) . . ?
C11 N2 C7 119.1(11) . . ?
C11 N2 Cu1 124.4(9) . . ?
C7 N2 Cu1 116.1(8) . . ?
O2 C2 C3 127.1(9) . . ?
O2 C2 C1 126.5(9) . . ?
C3 C2 C1 106.3(9) . . ?
N10B Cu3 N9B 90.0(13) . . ?
N10B Cu3 O6 94.0(10) . . ?
N12A Cu3 O6 98.1(7) . . ?
N9B Cu3 O6 170.5(9) . . ?
N12A Cu3 N10A 168.5(9) . . ?
O6 Cu3 N10A 85.5(6) . . ?
N10B Cu3 N12B 167.7(14) . . ?
N9B Cu3 N12B 85.9(13) . . ?
O6 Cu3 N12B 88.5(10) . . ?
N12A Cu3 N9A 91.7(9) . . ?
O6 Cu3 N9A 163.2(7) . . ?
N10A Cu3 N9A 82.3(9) . . ?
N10B Cu3 N11 97.5(10) . . ?
N12A Cu3 N11 100.5(7) . . ?
N9B Cu3 N11 95.1(10) . . ?
O6 Cu3 N11 93.0(3) . . ?
N10A Cu3 N11 90.1(6) . . ?
N12B Cu3 N11 94.3(10) . . ?
N9A Cu3 N11 98.6(6) . . ?
C14 N3 C18 118.8(11) . . ?
C14 N3 Cu1 119.4(9) . . ?
C18 N3 Cu1 121.7(8) . . ?
C3 O3 Cu2 119.8(7) . . ?
O3 C3 C2 124.9(10) . . ?
O3 C3 C4 125.1(10) . . ?
C2 C3 C4 110.0(9) . . ?
N14 Cu4 O8 91.1(4) . . ?
N14 Cu4 N15 164.8(4) . . ?
O8 Cu4 N15 88.9(4) . . ?
N14 Cu4 N13 84.0(4) . . ?
O8 Cu4 N13 168.6(4) . . ?
N15 Cu4 N13 93.2(5) . . ?
N14 Cu4 N16 95.8(4) . . ?
O8 Cu4 N16 93.0(4) . . ?
N15 Cu4 N16 99.3(4) . . ?
N13 Cu4 N16 97.7(5) . . ?
C25 N4 C21 119.6(12) . . ?
C25 N4 Cu1 120.7(9) . . ?
C21 N4 Cu1 119.5(9) . . ?
O4 C4 C5 128.5(10) . . ?
O4 C4 C3 124.3(9) . . ?
C5 C4 C3 107.1(9) . . ?
C32 N5 C39 113.0(10) . . ?
C32 N5 C26 108.7(10) . . ?
C39 N5 C26 105.1(10) . . ?
C32 N5 Cu2 119.4(9) . . ?
C39 N5 Cu2 107.9(8) . . ?
C26 N5 Cu2 101.1(8) . . ?
O5 C5 C4 127.5(10) . . ?
O5 C5 C1 125.1(9) . . ?
C4 C5 C1 107.5(9) . . ?
C46 O6 Cu3 124.4(7) . . ?
C7 C6 N1 109.5(14) . . ?
C7 C6 H6A 109.8 . . ?
N1 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N1 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C27 N6 C31 120.0(11) . . ?
C27 N6 Cu2 114.3(8) . . ?
C31 N6 Cu2 125.7(8) . . ?
N2 C7 C8 121.8(15) . . ?
N2 C7 C6 112.7(11) . . ?
C8 C7 C6 125.2(14) . . ?
C38 N7 C34 118.1(10) . . ?
C38 N7 Cu2 121.5(8) . . ?
C34 N7 Cu2 120.5(8) . . ?
C48 O8 Cu4 121.8(8) . . ?
C9 C8 C7 120.3(17) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C41 N8 C45 117.9(10) . . ?
C41 N8 Cu2 122.0(8) . . ?
C45 N8 Cu2 120.1(7) . . ?
C8 C9 C10 119.2(15) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.2(14) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C59 N11 C63 116.4(11) . . ?
C59 N11 Cu3 123.1(9) . . ?
C63 N11 Cu3 120.2(8) . . ?
N2 C11 C10 120.4(14) . . ?
N2 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 N1 109.1(14) . . ?
C13 C12 H12A 109.9 . . ?
N1 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N1 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C14 C15 121.2(14) . . ?
N3 C14 C13 118.5(12) . . ?
C15 C14 C13 120.0(13) . . ?
C77 N14 C73 118.9(11) . . ?
C77 N14 Cu4 126.0(8) . . ?
C73 N14 Cu4 114.8(8) . . ?
C12 C13 C14 115.2(15) . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C85 N13 C78 112.5(11) . . ?
C85 N13 C72 107.8(12) . . ?
C78 N13 C72 107.1(11) . . ?
C85 N13 Cu4 111.9(9) . . ?
C78 N13 Cu4 115.5(10) . . ?
C72 N13 Cu4 100.9(7) . . ?
C16 C15 C14 120.0(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C84 N15 C80 119.9(14) . . ?
C84 N15 Cu4 119.5(10) . . ?
C80 N15 Cu4 120.6(11) . . ?
C87 N16 C91 119.8(13) . . ?
C87 N16 Cu4 121.1(11) . . ?
C91 N16 Cu4 118.7(9) . . ?
C15 C16 C17 119.3(13) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 117.7(15) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
N1 C19 C20 110.8(16) . . ?
N1 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N3 C18 C17 122.8(12) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C19 C20 C21 115(2) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N4 C21 C22 119.8(16) . . ?
N4 C21 C20 117.2(12) . . ?
C22 C21 C20 123.0(16) . . ?
C23 C22 C21 118.0(17) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C23 C24 C25 117.1(16) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C24 C23 C22 122.0(15) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
N4 C25 C24 123.4(15) . . ?
N4 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 N5 113.5(11) . . ?
C27 C26 H26A 108.9 . . ?
N5 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
N5 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C30 C29 C28 118.3(13) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C27 C28 C29 118.6(14) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N6 C27 C28 121.7(13) . . ?
N6 C27 C26 113.4(11) . . ?
C28 C27 C26 124.5(12) . . ?
C31 C30 C29 120.0(13) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N5 C32 C33 113.8(13) . . ?
N5 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N6 C31 C30 121.3(12) . . ?
N6 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C35 C36 C37 117.4(13) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
C36 C35 C34 120.5(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N7 C34 C35 120.8(11) . . ?
N7 C34 C33 119.2(12) . . ?
C35 C34 C33 119.9(12) . . ?
C32 C33 C34 110.9(13) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C36 C37 C38 120.4(13) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C40 C39 N5 116.4(12) . . ?
C40 C39 H39A 108.2 . . ?
N5 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
N5 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
N7 C38 C37 122.7(12) . . ?
N7 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C39 C40 C41 115.9(12) . . ?
C39 C40 H40A 108.3 . . ?
C41 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
C41 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
N8 C41 C42 121.6(11) . . ?
N8 C41 C40 118.5(11) . . ?
C42 C41 C40 119.8(10) . . ?
C43 C42 C41 120.2(11) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 118.6(11) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 117.9(12) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
N8 C45 C44 123.7(10) . . ?
N8 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
O6 C46 C50 126.1(10) . . ?
O6 C46 C47 123.1(10) . . ?
C50 C46 C47 110.8(10) . . ?
O7 C47 C48 126.6(11) . . ?
O7 C47 C46 127.3(11) . . ?
C48 C47 C46 106.1(10) . . ?
O8 C48 C47 126.3(11) . . ?
O8 C48 C49 123.4(10) . . ?
C47 C48 C49 110.2(9) . . ?
O9 C49 C48 125.5(10) . . ?
O9 C49 C50 128.9(10) . . ?
C48 C49 C50 105.5(9) . . ?
O10 C50 C46 125.8(10) . . ?
O10 C50 C49 126.9(11) . . ?
C46 C50 C49 107.2(9) . . ?
C58 C57 N9A 123.7(16) . . ?
C58 C57 N9B 103.3(18) . . ?
C58 C57 H57A 106.4 . . ?
N9A C57 H57A 106.4 . . ?
C58 C57 H57B 106.4 . . ?
N9A C57 H57B 106.4 . . ?
H57A C57 H57B 106.5 . . ?
C57 C58 C59 117.8(14) . . ?
C57 C58 H58A 107.9 . . ?
C59 C58 H58A 107.9 . . ?
C57 C58 H58B 107.9 . . ?
C59 C58 H58B 107.9 . . ?
H58A C58 H58B 107.2 . . ?
N11 C59 C60 123.3(13) . . ?
N11 C59 C58 115.2(11) . . ?
C60 C59 C58 121.5(12) . . ?
C61 C60 C59 120.8(13) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 118.1(12) . . ?
C60 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C61 C62 C63 118.9(13) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
N11 C63 C62 122.6(13) . . ?
N11 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C73 C72 N13 110.1(11) . . ?
C73 C72 H72A 109.6 . . ?
N13 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
N13 C72 H72B 109.6 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 N14 122.4(13) . . ?
C74 C73 C72 122.7(13) . . ?
N14 C73 C72 114.8(12) . . ?
C73 C74 C75 120.3(14) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 118.4(14) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
C75 C76 C77 118.2(14) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
N14 C77 C76 121.6(13) . . ?
N14 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C79 C78 N13 114.1(14) . . ?
C79 C78 H78A 108.7 . . ?
N13 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
N13 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 109.0(15) . . ?
C78 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
C78 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C81 C80 N15 119.4(18) . . ?
C81 C80 C79 122.6(18) . . ?
N15 C80 C79 117.8(15) . . ?
C82 C81 C80 121.3(19) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C81 C82 C83 120.2(16) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C83 C84 117.0(17) . . ?
C82 C83 H83 121.5 . . ?
C84 C83 H83 121.5 . . ?
N15 C84 C83 122.0(16) . . ?
N15 C84 H84 119.0 . . ?
C83 C84 H84 119.0 . . ?
N13 C85 C86 109.7(16) . . ?
N13 C85 H85A 109.7 . . ?
C86 C85 H85A 109.7 . . ?
N13 C85 H85B 109.7 . . ?
C86 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C85 C86 C87 112.3(14) . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C87 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
N16 C87 C88 121.0(18) . . ?
N16 C87 C86 114.4(13) . . ?
C88 C87 C86 124.5(16) . . ?
C87 C88 C89 120.0(17) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C89 C90 C91 116.1(17) . . ?
C89 C90 H90 121.9 . . ?
C91 C90 H90 121.9 . . ?
N16 C91 C90 122.3(14) . . ?
N16 C91 H91 118.9 . . ?
C90 C91 H91 118.9 . . ?
C90 C89 C88 120.8(16) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
O23 Cl4A O26A 112.5(19) . . ?
O23 Cl4A O25A 99.2(15) . . ?
O26A Cl4A O25A 116(2) . . ?
O23 Cl4A O24 93.2(14) . . ?
O26A Cl4A O24 120(3) . . ?
O25A Cl4A O24 111.9(16) . . ?
O22A Cl3A O20A 111.0(10) . . ?
O22A Cl3A O21A 109.0(10) . . ?
O20A Cl3A O21A 109.6(11) . . ?
O22A Cl3A O19A 110.6(11) . . ?
O20A Cl3A O19A 107.9(10) . . ?
O21A Cl3A O19A 108.7(9) . . ?
C64A N9A C51A 110(2) . . ?
C64A N9A C57 103.8(18) . . ?
C51A N9A C57 116.7(19) . . ?
C64A N9A Cu3 119.7(18) . . ?
C51A N9A Cu3 101.5(15) . . ?
C57 N9A Cu3 105.7(12) . . ?
C52A C51A N9A 115(2) . . ?
C52A C51A H51A 108.6 . . ?
N9A C51A H51A 108.6 . . ?
C52A C51A H51B 108.6 . . ?
N9A C51A H51B 108.6 . . ?
H51A C51A H51B 107.6 . . ?
N10A C52A C53A 128(3) . . ?
N10A C52A C51A 112(3) . . ?
C53A C52A C51A 121(3) . . ?
C52A C53A C54A 112(3) . . ?
C52A C53A H53A 124.0 . . ?
C54A C53A H53A 124.0 . . ?
C55A C54A C53A 120(3) . . ?
C55A C54A H54A 120.1 . . ?
C53A C54A H54A 120.1 . . ?
C54A C55A C56A 124(3) . . ?
C54A C55A H55A 118.1 . . ?
C56A C55A H55A 118.1 . . ?
N10A C56A C55A 117(3) . . ?
N10A C56A H56A 121.4 . . ?
C55A C56A H56A 121.4 . . ?
C56A N10A C52A 120(3) . . ?
C56A N10A Cu3 124.4(17) . . ?
C52A N10A Cu3 116(2) . . ?
N9A C64A C65A 108(2) . . ?
N9A C64A H64A 110.1 . . ?
C65A C64A H64A 110.1 . . ?
N9A C64A H64B 110.1 . . ?
C65A C64A H64B 110.1 . . ?
H64A C64A H64B 108.4 . . ?
C66A C65A C64A 114(2) . . ?
C66A C65A H65A 108.7 . . ?
C64A C65A H65A 108.7 . . ?
C66A C65A H65B 108.7 . . ?
C64A C65A H65B 108.7 . . ?
H65A C65A H65B 107.6 . . ?
N12A C66A C67A 121(3) . . ?
N12A C66A C65A 116(2) . . ?
C67A C66A C65A 123(3) . . ?
C66A C67A C68A 116(3) . . ?
C66A C67A H67A 121.9 . . ?
C68A C67A H67A 121.9 . . ?
C69A C68A C67A 122(3) . . ?
C69A C68A H68A 119.1 . . ?
C67A C68A H68A 119.1 . . ?
C68A C69A C70A 114(4) . . ?
C68A C69A H69A 122.8 . . ?
C70A C69A H69A 122.8 . . ?
N12A C70A C69A 126(4) . . ?
N12A C70A H70A 117.1 . . ?
C69A C70A H70A 117.1 . . ?
C70A N12A C66A 121(3) . . ?
C70A N12A Cu3 117(2) . . ?
C66A N12A Cu3 121.9(19) . . ?
O24 Cl4B O26B 96.1(16) . . ?
O24 Cl4B O25B 116.4(18) . . ?
O26B Cl4B O25B 115.1(17) . . ?
O24 Cl4B O23 96.2(13) . . ?
O26B Cl4B O23 123(2) . . ?
O25B Cl4B O23 108.2(12) . . ?
O22B Cl3B O21B 110.0(11) . . ?
O22B Cl3B O20B 110.7(11) . . ?
O21B Cl3B O20B 109.4(11) . . ?
O22B Cl3B O19B 109.7(11) . . ?
O21B Cl3B O19B 109.1(11) . . ?
O20B Cl3B O19B 107.8(11) . . ?
C64B N9B C57 118(3) . . ?
C64B N9B C51B 108(3) . . ?
C57 N9B C51B 92(2) . . ?
C64B N9B Cu3 124(2) . . ?
C57 N9B Cu3 108.8(18) . . ?
C51B N9B Cu3 100(2) . . ?
C52B C51B N9B 109(3) . . ?
C52B C51B H51C 110.0 . . ?
N9B C51B H51C 110.0 . . ?
C52B C51B H51D 110.0 . . ?
N9B C51B H51D 110.0 . . ?
H51C C51B H51D 108.4 . . ?
N10B C52B C53B 127(4) . . ?
N10B C52B C51B 114(3) . . ?
C53B C52B C51B 119(4) . . ?
C52B C53B C54B 111(4) . . ?
C52B C53B H53B 124.3 . . ?
C54B C53B H53B 124.3 . . ?
C55B C54B C53B 127(5) . . ?
C55B C54B H54B 116.3 . . ?
C53B C54B H54B 116.3 . . ?
C54B C55B C56B 118(4) . . ?
C54B C55B H55B 121.0 . . ?
C56B C55B H55B 121.0 . . ?
N10B C56B C55B 117(3) . . ?
N10B C56B H56B 121.5 . . ?
C55B C56B H56B 121.5 . . ?
C52B N10B C56B 119(3) . . ?
C52B N10B Cu3 118(3) . . ?
C56B N10B Cu3 124(2) . . ?
N9B C64B C65B 112(3) . . ?
N9B C64B H64C 109.1 . . ?
C65B C64B H64C 109.1 . . ?
N9B C64B H64D 109.1 . . ?
C65B C64B H64D 109.1 . . ?
H64C C64B H64D 107.9 . . ?
C66B C65B C64B 106(3) . . ?
C66B C65B H65C 110.5 . . ?
C64B C65B H65C 110.5 . . ?
C66B C65B H65D 110.5 . . ?
C64B C65B H65D 110.5 . . ?
H65C C65B H65D 108.7 . . ?
N12B C66B C65B 124(4) . . ?
N12B C66B C67B 123(4) . . ?
C65B C66B C67B 113(3) . . ?
C68B C67B C66B 108(4) . . ?
C68B C67B H67B 125.9 . . ?
C66B C67B H67B 125.9 . . ?
C69B C68B C67B 126(5) . . ?
C69B C68B H68B 117.0 . . ?
C67B C68B H68B 117.0 . . ?
C70B C69B C68B 117(4) . . ?
C70B C69B H69B 121.3 . . ?
C68B C69B H69B 121.3 . . ?
C69B C70B N12B 122(4) . . ?
C69B C70B H70B 118.8 . . ?
N12B C70B H70B 118.8 . . ?
C66B N12B C70B 122(4) . . ?
C66B N12B Cu3 119(3) . . ?
C70B N12B Cu3 118(3) . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.108

