# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1055002'
_audit_update_record             
;
2015-11-07 deposited with the CCDC.
2018-01-08 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         ?
_chemical_formula_sum            'C32 H42 Cl2 Cu N6 O8'
_chemical_formula_weight         773.15

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5849(16)
_cell_length_b                   10.5243(19)
_cell_length_c                   12.043(3)
_cell_angle_alpha                111.668(4)
_cell_angle_beta                 108.999(4)
_cell_angle_gamma                96.088(3)
_cell_volume                     923.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2530
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             403
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.243
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4768
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3399
_reflns_number_gt                3022
_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       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       ' SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0741P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3399
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 1.5000 0.5000 1.0000 0.03320(16) Uani 1 2 d S . P . .
Cl1 Cl 1.31475(11) -0.50958(8) 0.54805(8) 0.0661(2) Uani 1 1 d . . . . .
N1 N 1.3174(2) 0.32747(19) 0.86272(17) 0.0366(4) Uani 1 1 d . . . . .
N2 N 1.1018(2) 0.14437(19) 0.76456(17) 0.0348(4) Uani 1 1 d . . . . .
N3 N 1.1208(3) 0.1735(2) 0.66851(19) 0.0492(5) Uani 1 1 d . . . . .
O1 O 1.2511(3) 0.6057(2) 1.05280(19) 0.0583(5) Uani 1 1 d . . . . .
O2 O 1.4157(2) 0.48410(17) 1.12681(15) 0.0432(4) Uani 1 1 d . . . . .
O3 O 0.9063(2) 0.17898(18) 0.91559(17) 0.0481(4) Uani 1 1 d . . . . .
H3 H 0.8683 0.2490 0.9292 0.072 Uiso 1 1 calc R U . . .
O4 O 1.0281(2) -0.05660(16) 0.79474(15) 0.0378(4) Uani 1 1 d . . . . .
C1 C 1.2519(3) 0.2842(3) 0.7326(2) 0.0483(6) Uani 1 1 d . . . . .
H1 H 1.2962 0.3293 0.6920 0.058 Uiso 1 1 calc R U . . .
C2 C 1.2190(3) 0.2365(2) 0.8789(2) 0.0362(5) Uani 1 1 d . . . . .
H2 H 1.2302 0.2370 0.9585 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9610(3) 0.0285(2) 0.7350(2) 0.0355(5) Uani 1 1 d . . . . .
H3A H 0.9072 -0.0286 0.6407 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8273(3) 0.0856(2) 0.7827(2) 0.0417(6) Uani 1 1 d . . . . .
H4 H 0.7838 0.1424 0.7367 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6714(3) -0.0301(3) 0.7510(3) 0.0568(7) Uani 1 1 d . . . . .
C6 C 0.6044(4) -0.1354(4) 0.6062(4) 0.0821(11) Uani 1 1 d . . . . .
H6A H 0.6907 -0.1817 0.5905 0.123 Uiso 1 1 calc R U . . .
H6B H 0.5043 -0.2048 0.5849 0.123 Uiso 1 1 calc R U . . .
H6C H 0.5764 -0.0852 0.5531 0.123 Uiso 1 1 calc R U . . .
C7 C 0.7134(5) -0.1082(4) 0.8382(4) 0.0829(11) Uani 1 1 d . . . . .
H7A H 0.8000 -0.1552 0.8246 0.124 Uiso 1 1 calc R U . . .
H7B H 0.7537 -0.0414 0.9277 0.124 Uiso 1 1 calc R U . . .
H7C H 0.6126 -0.1769 0.8168 0.124 Uiso 1 1 calc R U . . .
C8 C 0.5345(4) 0.0426(4) 0.7750(4) 0.0893(13) Uani 1 1 d . . . . .
H8A H 0.5062 0.0922 0.7214 0.134 Uiso 1 1 calc R U . . .
H8B H 0.4348 -0.0269 0.7540 0.134 Uiso 1 1 calc R U . . .
H8C H 0.5759 0.1086 0.8649 0.134 Uiso 1 1 calc R U . . .
C9 C 1.0924(3) -0.1616(2) 0.7294(2) 0.0331(5) Uani 1 1 d . . . . .
C10 C 1.0887(3) -0.1937(3) 0.6072(2) 0.0414(5) Uani 1 1 d . . . . .
H10 H 1.0430 -0.1419 0.5625 0.050 Uiso 1 1 calc R U . . .
C11 C 1.1538(3) -0.3043(3) 0.5508(2) 0.0445(6) Uani 1 1 d . . . . .
H11 H 1.1485 -0.3289 0.4669 0.053 Uiso 1 1 calc R U . . .
C12 C 1.2257(3) -0.3771(2) 0.6189(2) 0.0430(6) Uani 1 1 d . . . . .
C13 C 1.2310(4) -0.3440(3) 0.7419(3) 0.0544(7) Uani 1 1 d . . . . .
H13 H 1.2804 -0.3938 0.7876 0.065 Uiso 1 1 calc R U . . .
C14 C 1.1630(4) -0.2371(3) 0.7969(2) 0.0478(6) Uani 1 1 d . . . . .
H14 H 1.1644 -0.2154 0.8794 0.057 Uiso 1 1 calc R U . . .
C15 C 1.2934(3) 0.5447(3) 1.1235(2) 0.0463(6) Uani 1 1 d . . . . .
C16 C 1.2035(5) 0.5361(4) 1.2088(4) 0.0820(11) Uani 1 1 d . . . . .
H16A H 1.2544 0.4848 1.2561 0.123 Uiso 1 1 calc R U . . .
H16B H 1.2130 0.6299 1.2688 0.123 Uiso 1 1 calc R U . . .
H16C H 1.0854 0.4881 1.1562 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9410(16) . ?
Cu1 O2 1.9410(16) 2_867 ?
Cu1 N1 1.9950(18) 2_867 ?
Cu1 N1 1.9950(18) . ?
Cl1 C12 1.741(2) . ?
N1 C2 1.320(3) . ?
N1 C1 1.350(3) . ?
N2 C2 1.324(3) . ?
N2 N3 1.354(3) . ?
N2 C3 1.470(3) . ?
N3 C1 1.308(3) . ?
O1 C15 1.234(3) . ?
O2 C15 1.282(3) . ?
O3 C4 1.406(3) . ?
O3 H3 0.8200 . ?
O4 C9 1.384(3) . ?
O4 C3 1.403(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.526(3) . ?
C3 H3A 0.9800 . ?
C4 C5 1.549(4) . ?
C4 H4 0.9800 . ?
C5 C8 1.516(4) . ?
C5 C7 1.538(5) . ?
C5 C6 1.544(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.372(3) . ?
C9 C14 1.385(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.492(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 180.00(4) . 2_867 ?
O2 Cu1 N1 90.87(7) . 2_867 ?
O2 Cu1 N1 89.13(7) 2_867 2_867 ?
O2 Cu1 N1 89.13(7) . . ?
O2 Cu1 N1 90.87(7) 2_867 . ?
N1 Cu1 N1 180.00(12) 2_867 . ?
C2 N1 C1 103.24(19) . . ?
C2 N1 Cu1 127.70(16) . . ?
C1 N1 Cu1 128.70(16) . . ?
C2 N2 N3 110.13(19) . . ?
C2 N2 C3 129.13(19) . . ?
N3 N2 C3 120.68(17) . . ?
C1 N3 N2 102.51(18) . . ?
C15 O2 Cu1 108.12(16) . . ?
C4 O3 H3 109.5 . . ?
C9 O4 C3 118.06(17) . . ?
N3 C1 N1 114.4(2) . . ?
N3 C1 H1 122.8 . . ?
N1 C1 H1 122.8 . . ?
N1 C2 N2 109.7(2) . . ?
N1 C2 H2 125.1 . . ?
N2 C2 H2 125.1 . . ?
O4 C3 N2 108.56(17) . . ?
O4 C3 C4 110.21(19) . . ?
N2 C3 C4 111.15(18) . . ?
O4 C3 H3A 109.0 . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
O3 C4 C3 109.48(18) . . ?
O3 C4 C5 112.9(2) . . ?
C3 C4 C5 114.3(2) . . ?
O3 C4 H4 106.5 . . ?
C3 C4 H4 106.5 . . ?
C5 C4 H4 106.5 . . ?
C8 C5 C7 108.0(3) . . ?
C8 C5 C6 109.2(3) . . ?
C7 C5 C6 110.6(3) . . ?
C8 C5 C4 107.5(2) . . ?
C7 C5 C4 112.4(2) . . ?
C6 C5 C4 109.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 O4 124.9(2) . . ?
C10 C9 C14 120.4(2) . . ?
O4 C9 C14 114.7(2) . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 Cl1 118.65(19) . . ?
C13 C12 Cl1 120.6(2) . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O1 C15 O2 121.8(2) . . ?
O1 C15 C16 121.7(3) . . ?
O2 C15 C16 116.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C2 N2 N3 C1 0.1(3) . . . . ?
C3 N2 N3 C1 177.3(2) . . . . ?
N2 N3 C1 N1 0.0(3) . . . . ?
C2 N1 C1 N3 0.0(3) . . . . ?
Cu1 N1 C1 N3 -173.44(18) . . . . ?
C1 N1 C2 N2 0.1(3) . . . . ?
Cu1 N1 C2 N2 173.56(14) . . . . ?
N3 N2 C2 N1 -0.1(3) . . . . ?
C3 N2 C2 N1 -177.1(2) . . . . ?
C9 O4 C3 N2 -84.6(2) . . . . ?
C9 O4 C3 C4 153.44(18) . . . . ?
C2 N2 C3 O4 -53.4(3) . . . . ?
N3 N2 C3 O4 129.9(2) . . . . ?
C2 N2 C3 C4 68.0(3) . . . . ?
N3 N2 C3 C4 -108.7(2) . . . . ?
O4 C3 C4 O3 66.3(2) . . . . ?
N2 C3 C4 O3 -54.1(3) . . . . ?
O4 C3 C4 C5 -61.6(3) . . . . ?
N2 C3 C4 C5 178.0(2) . . . . ?
O3 C4 C5 C8 67.2(3) . . . . ?
C3 C4 C5 C8 -166.8(3) . . . . ?
O3 C4 C5 C7 -51.5(3) . . . . ?
C3 C4 C5 C7 74.5(3) . . . . ?
O3 C4 C5 C6 -174.6(2) . . . . ?
C3 C4 C5 C6 -48.5(3) . . . . ?
C3 O4 C9 C10 -3.2(3) . . . . ?
C3 O4 C9 C14 177.3(2) . . . . ?
O4 C9 C10 C11 -178.3(2) . . . . ?
C14 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C10 C11 C12 Cl1 -177.05(19) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
Cl1 C12 C13 C14 178.7(2) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
O4 C9 C14 C13 -180.0(2) . . . . ?
Cu1 O2 C15 O1 -3.0(3) . . . . ?
Cu1 O2 C15 C16 176.3(2) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1414257'
_audit_update_record             
;
2015-11-07 deposited with the CCDC.
2018-01-08 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         ?
_chemical_formula_sum            'C58 H84 Cl4 Cu N14 O18'
_chemical_formula_weight         1470.73

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8341(16)
_cell_length_b                   15.510(3)
_cell_length_c                   16.076(3)
_cell_angle_alpha                68.996(4)
_cell_angle_beta                 88.380(4)
_cell_angle_gamma                88.253(4)
_cell_volume                     1822.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2297
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.92

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             771
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8863
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6315
_reflns_number_gt                4408
_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 II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;     
H atoms bonded to C and hydroxy O atoms were
placed at calculated positions and refined using a 
riding model approximation.
H atoms bonded to water O atoms were located in a difference
Fourier maps and treated as riding atoms,with Uiso(H)=1.5Ueq(O).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²] 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         6315
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Cu Cu 1.0000 0.5000 0.0000 0.03984(17) Uani 1 2 d S . P . .
Cl1 Cl 1.14224(18) 0.17914(9) 0.50288(10) 0.1215(5) Uani 1 1 d . . . . .
Cl2 Cl 1.04604(16) 0.09611(9) -0.21273(7) 0.0958(4) Uani 1 1 d . . . . .
N1 N 0.9335(3) 0.54827(16) 0.09886(15) 0.0415(6) Uani 1 1 d . . . . .
N3 N 0.9751(3) 0.6128(2) 0.20111(19) 0.0579(7) Uani 1 1 d . . . . .
N2 N 0.8182(3) 0.57409(16) 0.21203(15) 0.0410(6) Uani 1 1 d . . . . .
N4 N 1.0063(3) 0.36803(16) 0.08829(15) 0.0410(6) Uani 1 1 d . . . . .
N5 N 0.9445(3) 0.23426(18) 0.19924(17) 0.0533(7) Uani 1 1 d . . . . .
N6 N 1.0930(3) 0.22658(16) 0.15659(15) 0.0424(6) Uani 1 1 d . . . . .
N7 N 0.6144(3) 0.2517(2) 0.0182(2) 0.0566(7) Uani 1 1 d . . . . .
O1 O 0.6534(2) 0.48335(14) 0.33361(13) 0.0512(5) Uani 1 1 d . . . . .
O2 O 0.4581(3) 0.60354(15) 0.20150(14) 0.0527(6) Uani 1 1 d . . . . .
H2 H 0.4377 0.6449 0.1538 0.079 Uiso 1 1 calc R U . . .
O3 O 1.2895(3) 0.13206(15) 0.11484(13) 0.0497(5) Uani 1 1 d . . . . .
O4 O 1.4403(3) 0.20427(15) 0.22124(15) 0.0554(6) Uani 1 1 d . . . . .
H4 H 1.4859 0.1961 0.1780 0.083 Uiso 1 1 calc R U . . .
O5 O 0.6550(3) 0.18512(19) 0.08582(17) 0.0736(7) Uani 1 1 d . . . . .
O6 O 0.5300(3) 0.31892(17) 0.02428(19) 0.0761(8) Uani 1 1 d . . . . .
O7 O 0.6562(3) 0.25023(18) -0.05663(17) 0.0726(7) Uani 1 1 d . . . . .
O8 O 0.4347(3) 0.39226(17) 0.18268(18) 0.0710(7) Uani 1 1 d . . . . .
H8 H 0.4459 0.3406 0.1800 0.107 Uiso 1 1 calc R U . . .
O9W O 0.7019(3) 0.48925(15) -0.02217(15) 0.0561(6) Uani 1 1 d . . . . .
C7 C 0.9984(5) 0.2704(3) 0.4527(3) 0.0724(11) Uani 1 1 d . . . . .
C6 C 1.0430(5) 0.3589(3) 0.4429(3) 0.0782(12) Uani 1 1 d . . . . .
H6 H 1.1474 0.3694 0.4632 0.094 Uiso 1 1 calc R U . . .
C5 C 0.9304(5) 0.4326(3) 0.4021(3) 0.0681(10) Uani 1 1 d . . . . .
H5 H 0.9593 0.4925 0.3951 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7771(4) 0.4158(2) 0.3727(2) 0.0497(8) Uani 1 1 d . . . . .
C9 C 0.7357(5) 0.3273(3) 0.3820(3) 0.0748(11) Uani 1 1 d . . . . .
H9 H 0.6323 0.3163 0.3610 0.090 Uiso 1 1 calc R U . . .
C8 C 0.8478(6) 0.2543(3) 0.4228(3) 0.0873(13) Uani 1 1 d . . . . .
H8A H 0.8193 0.1944 0.4295 0.105 Uiso 1 1 calc R U . . .
C3 C 0.7080(4) 0.5745(2) 0.28671(19) 0.0454(7) Uani 1 1 d . . . . .
H3 H 0.7737 0.5952 0.3268 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5544(4) 0.6389(2) 0.2548(2) 0.0456(7) Uani 1 1 d . . . . .
H10 H 0.5981 0.6985 0.2154 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4440(4) 0.6577(2) 0.3277(2) 0.0552(9) Uani 1 1 d . . . . .
C12 C 0.5570(5) 0.6871(4) 0.3883(3) 0.0910(14) Uani 1 1 d . . . . .
H12B H 0.6230 0.6348 0.4249 0.137 Uiso 1 1 calc R U . . .
H12C H 0.4867 0.7107 0.4255 0.137 Uiso 1 1 calc R U . . .
H12A H 0.6325 0.7343 0.3525 0.137 Uiso 1 1 calc R U . . .
C13 C 0.3402(5) 0.5735(3) 0.3835(3) 0.0793(12) Uani 1 1 d . . . . .
H13B H 0.4165 0.5227 0.4128 0.119 Uiso 1 1 calc R U . . .
H13C H 0.2668 0.5566 0.3452 0.119 Uiso 1 1 calc R U . . .
H13A H 0.2722 0.5884 0.4273 0.119 Uiso 1 1 calc R U . . .
C14 C 0.3172(5) 0.7371(3) 0.2805(3) 0.0791(12) Uani 1 1 d . . . . .
H14A H 0.2522 0.7538 0.3242 0.119 Uiso 1 1 calc R U . . .
H14C H 0.2412 0.7175 0.2453 0.119 Uiso 1 1 calc R U . . .
H14B H 0.3791 0.7896 0.2426 0.119 Uiso 1 1 calc R U . . .
C1 C 0.7949(4) 0.5367(2) 0.15040(19) 0.0416(7) Uani 1 1 d . . . . .
H1A H 0.6968 0.5072 0.1446 0.050 Uiso 1 1 calc R U . . .
C2 C 1.0370(4) 0.5954(2) 0.1323(2) 0.0551(8) Uani 1 1 d . . . . .
H2A H 1.1448 0.6141 0.1081 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8979(4) 0.3200(2) 0.1560(2) 0.0527(8) Uani 1 1 d . . . . .
H16 H 0.7983 0.3463 0.1702 0.063 Uiso 1 1 calc R U . . .
C15 C 1.1285(4) 0.30537(19) 0.09154(19) 0.0415(7) Uani 1 1 d . . . . .
H15 H 1.2241 0.3154 0.0539 0.050 Uiso 1 1 calc R U . . .
C17 C 1.1906(4) 0.1379(2) 0.18658(19) 0.0452(7) Uani 1 1 d . . . . .
H17 H 1.1130 0.0858 0.2090 0.054 Uiso 1 1 calc R U . . .
C24 C 1.3152(4) 0.1364(2) 0.2590(2) 0.0490(8) Uani 1 1 d . . . . .
H24 H 1.2486 0.1569 0.3013 0.059 Uiso 1 1 calc R U . . .
C25 C 1.3926(5) 0.0403(2) 0.3145(2) 0.0647(10) Uani 1 1 d . . . . .
C28 C 1.2529(6) -0.0201(3) 0.3705(3) 0.0997(15) Uani 1 1 d . . . . .
H28B H 1.3018 -0.0781 0.4080 0.150 Uiso 1 1 calc R U . . .
H28C H 1.1709 -0.0308 0.3322 0.150 Uiso 1 1 calc R U . . .
H28A H 1.1974 0.0101 0.4069 0.150 Uiso 1 1 calc R U . . .
C26 C 1.5225(6) 0.0566(3) 0.3766(3) 0.1004(15) Uani 1 1 d . . . . .
H26B H 1.4716 0.0956 0.4057 0.151 Uiso 1 1 calc R U . . .
H26A H 1.6209 0.0859 0.3424 0.151 Uiso 1 1 calc R U . . .
H26C H 1.5562 -0.0016 0.4205 0.151 Uiso 1 1 calc R U . . .
C27 C 1.4844(7) -0.0064(3) 0.2565(3) 0.0951(15) Uani 1 1 d . . . . .
H27A H 1.5455 -0.0604 0.2937 0.143 Uiso 1 1 calc R U . . .
H27B H 1.5632 0.0358 0.2166 0.143 Uiso 1 1 calc R U . . .
H27C H 1.4021 -0.0239 0.2226 0.143 Uiso 1 1 calc R U . . .
C18 C 1.2172(4) 0.11987(19) 0.0422(2) 0.0437(7) Uani 1 1 d . . . . .
C19 C 1.3355(4) 0.1016(2) -0.0153(2) 0.0547(8) Uani 1 1 d . . . . .
H19 H 1.4509 0.0950 -0.0016 0.066 Uiso 1 1 calc R U . . .
C20 C 1.2816(5) 0.0934(3) -0.0925(2) 0.0636(9) Uani 1 1 d . . . . .
H20 H 1.3603 0.0805 -0.1311 0.076 Uiso 1 1 calc R U . . .
C21 C 1.1120(5) 0.1041(2) -0.1126(2) 0.0616(9) Uani 1 1 d . . . . .
C22 C 0.9933(5) 0.1206(2) -0.0561(2) 0.0614(9) Uani 1 1 d . . . . .
H22 H 0.8782 0.1267 -0.0703 0.074 Uiso 1 1 calc R U . . .
C23 C 1.0455(4) 0.1283(2) 0.0234(2) 0.0540(8) Uani 1 1 d . . . . .
H23 H 0.9659 0.1389 0.0628 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3157(5) 0.3894(3) 0.2531(3) 0.0790(12) Uani 1 1 d . . . . .
H29A H 0.3443 0.3381 0.3060 0.119 Uiso 1 1 calc R U . . .
H29B H 0.2023 0.3824 0.2356 0.119 Uiso 1 1 calc R U . . .
H29C H 0.3208 0.4458 0.2647 0.119 Uiso 1 1 calc R U . . .
H1W H 0.6500 0.4397 0.0044 0.119 Uiso 1 1 d R U . . .
H2W H 0.6501 0.5198 -0.0692 0.119 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N4 2.030(2) . ?
Cu N4 2.030(2) 2_765 ?
Cu N1 2.035(2) 2_765 ?
Cu N1 2.035(2) . ?
Cu O9W 2.392(2) . ?
Cu O9W 2.392(2) 2_765 ?
Cl1 C7 1.750(4) . ?
Cl2 C21 1.751(3) . ?
N1 C1 1.323(4) . ?
N1 C2 1.350(4) . ?
N3 C2 1.307(4) . ?
N3 N2 1.364(3) . ?
N2 C1 1.334(3) . ?
N2 C3 1.461(4) . ?
N4 C15 1.332(3) . ?
N4 C16 1.366(4) . ?
N5 C16 1.307(4) . ?
N5 N6 1.357(3) . ?
N6 C15 1.324(4) . ?
N6 C17 1.480(3) . ?
N7 O5 1.243(3) . ?
N7 O7 1.246(4) . ?
N7 O6 1.249(3) . ?
O1 C4 1.390(4) . ?
O1 C3 1.416(4) . ?
O2 C10 1.415(3) . ?
O2 H2 0.8200 . ?
O3 C18 1.387(3) . ?
O3 C17 1.399(3) . ?
O4 C24 1.417(4) . ?
O4 H4 0.8200 . ?
O8 C29 1.435(4) . ?
O8 H8 0.8200 . ?
O9W H1W 0.8438 . ?
O9W H2W 0.8426 . ?
C7 C8 1.350(6) . ?
C7 C6 1.378(6) . ?
C6 C5 1.396(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.369(5) . ?
C5 H5 0.9300 . ?
C4 C9 1.375(5) . ?
C9 C8 1.386(5) . ?
C9 H9 0.9300 . ?
C8 H8A 0.9300 . ?
C3 C10 1.517(4) . ?
C3 H3 0.9800 . ?
C10 C11 1.543(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.527(5) . ?
C11 C13 1.535(5) . ?
C11 C14 1.542(5) . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13A 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14B 0.9600 . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C17 C24 1.534(4) . ?
C17 H17 0.9800 . ?
C24 C25 1.551(4) . ?
C24 H24 0.9800 . ?
C25 C28 1.513(6) . ?
C25 C27 1.526(5) . ?
C25 C26 1.532(5) . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 H28A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 C23 1.379(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(5) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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 Cu N4 180.0 . 2_765 ?
N4 Cu N1 88.99(9) . 2_765 ?
N4 Cu N1 91.01(9) 2_765 2_765 ?
N4 Cu N1 91.01(9) . . ?
N4 Cu N1 88.99(9) 2_765 . ?
N1 Cu N1 180.00(13) 2_765 . ?
N4 Cu O9W 90.61(8) . . ?
N4 Cu O9W 89.39(8) 2_765 . ?
N1 Cu O9W 92.17(9) 2_765 . ?
N1 Cu O9W 87.83(9) . . ?
N4 Cu O9W 89.39(8) . 2_765 ?
N4 Cu O9W 90.61(8) 2_765 2_765 ?
N1 Cu O9W 87.83(9) 2_765 2_765 ?
N1 Cu O9W 92.17(9) . 2_765 ?
O9W Cu O9W 180.0 . 2_765 ?
C1 N1 C2 103.2(2) . . ?
C1 N1 Cu 131.5(2) . . ?
C2 N1 Cu 125.0(2) . . ?
C2 N3 N2 101.8(2) . . ?
C1 N2 N3 110.4(2) . . ?
C1 N2 C3 130.1(3) . . ?
N3 N2 C3 119.4(2) . . ?
C15 N4 C16 102.5(2) . . ?
C15 N4 Cu 125.12(19) . . ?
C16 N4 Cu 132.4(2) . . ?
C16 N5 N6 102.1(2) . . ?
C15 N6 N5 110.9(2) . . ?
C15 N6 C17 129.5(2) . . ?
N5 N6 C17 119.5(2) . . ?
O5 N7 O7 119.1(3) . . ?
O5 N7 O6 121.0(3) . . ?
O7 N7 O6 119.8(3) . . ?
C4 O1 C3 118.0(2) . . ?
C10 O2 H2 109.5 . . ?
C18 O3 C17 122.1(2) . . ?
C24 O4 H4 109.5 . . ?
C29 O8 H8 109.5 . . ?
Cu O9W H1W 120.7 . . ?
Cu O9W H2W 124.6 . . ?
H1W O9W H2W 109.3 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 Cl1 120.3(4) . . ?
C6 C7 Cl1 118.9(3) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C4 C9 120.2(3) . . ?
C5 C4 O1 124.4(3) . . ?
C9 C4 O1 115.4(3) . . ?
C4 C9 C8 120.1(4) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
O1 C3 N2 108.7(2) . . ?
O1 C3 C10 110.0(2) . . ?
N2 C3 C10 111.2(2) . . ?
O1 C3 H3 109.0 . . ?
N2 C3 H3 109.0 . . ?
C10 C3 H3 109.0 . . ?
O2 C10 C3 107.1(2) . . ?
O2 C10 C11 112.3(3) . . ?
C3 C10 C11 116.2(3) . . ?
O2 C10 H10 106.9 . . ?
C3 C10 H10 106.9 . . ?
C11 C10 H10 106.9 . . ?
C12 C11 C13 109.9(3) . . ?
C12 C11 C14 109.3(3) . . ?
C13 C11 C14 107.9(3) . . ?
C12 C11 C10 109.9(3) . . ?
C13 C11 C10 112.2(3) . . ?
C14 C11 C10 107.4(3) . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
N1 C1 N2 109.2(3) . . ?
N1 C1 H1A 125.4 . . ?
N2 C1 H1A 125.4 . . ?
N3 C2 N1 115.4(3) . . ?
N3 C2 H2A 122.3 . . ?
N1 C2 H2A 122.3 . . ?
N5 C16 N4 115.0(3) . . ?
N5 C16 H16 122.5 . . ?
N4 C16 H16 122.5 . . ?
N6 C15 N4 109.5(2) . . ?
N6 C15 H15 125.2 . . ?
N4 C15 H15 125.2 . . ?
O3 C17 N6 108.7(2) . . ?
O3 C17 C24 106.9(2) . . ?
N6 C17 C24 109.5(2) . . ?
O3 C17 H17 110.6 . . ?
N6 C17 H17 110.6 . . ?
C24 C17 H17 110.6 . . ?
O4 C24 C17 109.2(2) . . ?
O4 C24 C25 113.2(3) . . ?
C17 C24 C25 115.8(3) . . ?
O4 C24 H24 106.0 . . ?
C17 C24 H24 106.0 . . ?
C25 C24 H24 106.0 . . ?
C28 C25 C27 110.7(3) . . ?
C28 C25 C26 108.8(3) . . ?
C27 C25 C26 108.7(3) . . ?
C28 C25 C24 109.3(3) . . ?
C27 C25 C24 112.5(3) . . ?
C26 C25 C24 106.6(3) . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C18 C19 120.7(3) . . ?
C23 C18 O3 125.5(3) . . ?
C19 C18 O3 113.7(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 Cl2 119.4(3) . . ?
C20 C21 Cl2 119.3(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 118.8(3) . . ?
C18 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C2 N3 N2 C1 -0.2(3) . . . . ?
C2 N3 N2 C3 177.0(3) . . . . ?
C16 N5 N6 C15 0.0(3) . . . . ?
C16 N5 N6 C17 179.4(3) . . . . ?
C8 C7 C6 C5 0.6(6) . . . . ?
Cl1 C7 C6 C5 179.3(3) . . . . ?
C7 C6 C5 C4 0.1(6) . . . . ?
C6 C5 C4 C9 -0.9(6) . . . . ?
C6 C5 C4 O1 178.0(3) . . . . ?
C3 O1 C4 C5 28.5(4) . . . . ?
C3 O1 C4 C9 -152.5(3) . . . . ?
C5 C4 C9 C8 1.1(6) . . . . ?
O1 C4 C9 C8 -177.9(3) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
Cl1 C7 C8 C9 -179.1(3) . . . . ?
C4 C9 C8 C7 -0.5(7) . . . . ?
C4 O1 C3 N2 61.9(3) . . . . ?
C4 O1 C3 C10 -176.1(2) . . . . ?
C1 N2 C3 O1 48.4(4) . . . . ?
N3 N2 C3 O1 -128.2(3) . . . . ?
C1 N2 C3 C10 -72.8(4) . . . . ?
N3 N2 C3 C10 110.6(3) . . . . ?
O1 C3 C10 O2 -57.2(3) . . . . ?
N2 C3 C10 O2 63.2(3) . . . . ?
O1 C3 C10 C11 69.2(3) . . . . ?
N2 C3 C10 C11 -170.4(3) . . . . ?
O2 C10 C11 C12 174.8(3) . . . . ?
C3 C10 C11 C12 51.0(4) . . . . ?
O2 C10 C11 C13 52.1(4) . . . . ?
C3 C10 C11 C13 -71.7(4) . . . . ?
O2 C10 C11 C14 -66.4(3) . . . . ?
C3 C10 C11 C14 169.8(3) . . . . ?
C2 N1 C1 N2 -1.0(3) . . . . ?
Cu N1 C1 N2 173.39(18) . . . . ?
N3 N2 C1 N1 0.8(3) . . . . ?
C3 N2 C1 N1 -176.0(3) . . . . ?
N2 N3 C2 N1 -0.4(4) . . . . ?
C1 N1 C2 N3 0.9(4) . . . . ?
Cu N1 C2 N3 -174.0(2) . . . . ?
N6 N5 C16 N4 0.0(4) . . . . ?
C15 N4 C16 N5 0.0(4) . . . . ?
Cu N4 C16 N5 179.7(2) . . . . ?
N5 N6 C15 N4 0.0(3) . . . . ?
C17 N6 C15 N4 -179.3(3) . . . . ?
C16 N4 C15 N6 0.0(3) . . . . ?
Cu N4 C15 N6 -179.76(19) . . . . ?
C18 O3 C17 N6 -70.3(3) . . . . ?
C18 O3 C17 C24 171.6(2) . . . . ?
C15 N6 C17 O3 -26.1(4) . . . . ?
N5 N6 C17 O3 154.7(3) . . . . ?
C15 N6 C17 C24 90.3(4) . . . . ?
N5 N6 C17 C24 -88.9(3) . . . . ?
O3 C17 C24 O4 51.5(3) . . . . ?
N6 C17 C24 O4 -66.1(3) . . . . ?
O3 C17 C24 C25 -77.7(3) . . . . ?
N6 C17 C24 C25 164.8(3) . . . . ?
O4 C24 C25 C28 165.8(3) . . . . ?
C17 C24 C25 C28 -67.0(4) . . . . ?
O4 C24 C25 C27 -70.8(4) . . . . ?
C17 C24 C25 C27 56.4(4) . . . . ?
O4 C24 C25 C26 48.3(4) . . . . ?
C17 C24 C25 C26 175.5(3) . . . . ?
C17 O3 C18 C23 12.1(4) . . . . ?
C17 O3 C18 C19 -170.6(3) . . . . ?
C23 C18 C19 C20 1.1(5) . . . . ?
O3 C18 C19 C20 -176.3(3) . . . . ?
C18 C19 C20 C21 0.7(5) . . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C19 C20 C21 Cl2 178.5(3) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
Cl2 C21 C22 C23 -179.2(3) . . . . ?
C19 C18 C23 C22 -1.7(5) . . . . ?
O3 C18 C23 C22 175.3(3) . . . . ?
C21 C22 C23 C18 0.7(5) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.054

