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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_503
_database_code_depnum_ccdc_archive 'CCDC 1829920'
loop_
_audit_author_name
_audit_author_address
'Shuhua Cao'
;Weifang University ,No.5147 Dongfeng street, Weifang, Shandong
China
;
_audit_update_record             
;
2018-03-15 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_503                 
;
PROBLEM: Short Inter XH3 .. XHn     H4B      ..H41F             1.95 Ang.
RESPONSE: The atom c41 is disordered at two positions (C41A and C41B),
which results in the short distance between H4B and H41F.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 Br Cl Cu Mn N7 O11'
_chemical_formula_weight         1043.66

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'
Br Br -0.2901 2.4595 '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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.965(5)
_cell_length_b                   13.304(5)
_cell_length_c                   15.631(5)
_cell_angle_alpha                89.633(5)
_cell_angle_beta                 66.535(5)
_cell_angle_gamma                64.672(5)
_cell_volume                     2191.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7301
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.8

_exptl_crystal_description       cube
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15806
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7665
_reflns_number_gt                6225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Brucker SMART'
_computing_cell_refinement       'Brucker SMART'
_computing_data_reduction        'Brucker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0591P)²+4.3583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7665
_refine_ls_number_parameters     591
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4562(4) 0.7794(4) 0.2307(3) 0.0309(10) Uani 1 1 d . . .
H1A H -0.4158 0.7455 0.2706 0.046 Uiso 1 1 calc R . .
H1B H -0.4640 0.7236 0.1987 0.046 Uiso 1 1 calc R . .
H1C H -0.5390 0.8408 0.2690 0.046 Uiso 1 1 calc R . .
C2 C -0.2546(4) 0.7247(4) 0.0978(3) 0.0364(11) Uani 1 1 d . . .
H2A H -0.2118 0.6891 0.1359 0.055 Uiso 1 1 calc R . .
H2B H -0.2032 0.7499 0.0489 0.055 Uiso 1 1 calc R . .
H2C H -0.2688 0.6713 0.0691 0.055 Uiso 1 1 calc R . .
C3 C -0.4419(4) 0.8767(4) 0.0976(3) 0.0310(10) Uani 1 1 d . . .
H3A H -0.4643 0.8244 0.0756 0.037 Uiso 1 1 calc R . .
H3B H -0.3820 0.8880 0.0421 0.037 Uiso 1 1 calc R . .
C4 C -0.5600(4) 0.9889(4) 0.1459(4) 0.0338(11) Uani 1 1 d . . .
H4A H -0.6067 0.9854 0.2112 0.041 Uiso 1 1 calc R . .
H4B H -0.6138 1.0017 0.1139 0.041 Uiso 1 1 calc R . .
C5 C -0.5309(4) 1.0882(4) 0.1457(3) 0.0290(10) Uani 1 1 d . . .
H5A H -0.4971 1.1000 0.0811 0.035 Uiso 1 1 calc R . .
H5B H -0.6088 1.1565 0.1835 0.035 Uiso 1 1 calc R . .
C6 C -0.4161(4) 1.1514(3) 0.1949(3) 0.0200(8) Uani 1 1 d . . .
C7 C -0.3189(4) 1.1299(3) 0.2336(3) 0.0186(8) Uani 1 1 d . . .
C8 C -0.1716(4) 0.9879(3) 0.2814(3) 0.0192(8) Uani 1 1 d . . .
C9 C -0.1001(4) 1.0461(3) 0.2758(3) 0.0259(9) Uani 1 1 d . . .
H9 H -0.1176 1.1120 0.2511 0.031 Uiso 1 1 calc R . .
C10 C -0.0056(4) 1.0080(4) 0.3058(3) 0.0288(9) Uani 1 1 d . . .
H10 H 0.0397 1.0479 0.3013 0.035 Uiso 1 1 calc R . .
C11 C 0.0212(4) 0.9109(4) 0.3422(3) 0.0262(9) Uani 1 1 d . . .
C12 C -0.0450(4) 0.8504(3) 0.3488(3) 0.0245(9) Uani 1 1 d . . .
H12 H -0.0257 0.7845 0.3734 0.029 Uiso 1 1 calc R . .
C13 C -0.1417(4) 0.8882(3) 0.3183(3) 0.0202(8) Uani 1 1 d . . .
C14 C -0.2042(4) 0.8126(3) 0.3281(3) 0.0244(9) Uani 1 1 d . . .
C15 C -0.2813(4) 1.4890(3) 0.2783(3) 0.0274(9) Uani 1 1 d . . .
H15 H -0.2093 1.4438 0.2230 0.033 Uiso 1 1 calc R . .
C16 C -0.2734(5) 1.5630(4) 0.3359(3) 0.0358(11) Uani 1 1 d . . .
H16 H -0.1978 1.5664 0.3191 0.043 Uiso 1 1 calc R . .
C17 C -0.3784(5) 1.6299(4) 0.4169(3) 0.0377(11) Uani 1 1 d . . .
H17 H -0.3747 1.6792 0.4561 0.045 Uiso 1 1 calc R . .
C18 C -0.4913(5) 1.6246(4) 0.4412(3) 0.0346(11) Uani 1 1 d . . .
C19 C -0.6059(6) 1.6927(4) 0.5244(3) 0.0461(14) Uani 1 1 d . . .
H19 H -0.6072 1.7448 0.5648 0.055 Uiso 1 1 calc R . .
C20 C -0.7109(6) 1.6826(4) 0.5450(3) 0.0513(16) Uani 1 1 d . . .
H20 H -0.7839 1.7283 0.5996 0.062 Uiso 1 1 calc R . .
C21 C -0.7152(5) 1.6032(4) 0.4854(3) 0.0410(13) Uani 1 1 d . . .
C22 C -0.8206(5) 1.5866(5) 0.5057(4) 0.0561(17) Uani 1 1 d . . .
H22 H -0.8963 1.6310 0.5589 0.067 Uiso 1 1 calc R . .
C23 C -0.8132(5) 1.5047(6) 0.4469(5) 0.0606(17) Uani 1 1 d . . .
H23 H -0.8833 1.4927 0.4608 0.073 Uiso 1 1 calc R . .
C24 C -0.6997(4) 1.4396(5) 0.3665(4) 0.0439(13) Uani 1 1 d . . .
H24 H -0.6954 1.3845 0.3271 0.053 Uiso 1 1 calc R . .
C25 C -0.6038(4) 1.5338(3) 0.4026(3) 0.0305(10) Uani 1 1 d . . .
C26 C -0.4913(4) 1.5466(3) 0.3794(3) 0.0267(9) Uani 1 1 d . . .
C27 C -0.1297(4) 1.2644(4) 0.0425(3) 0.0334(10) Uani 1 1 d . . .
H27 H -0.1105 1.2100 0.0791 0.040 Uiso 1 1 calc R . .
C28 C -0.0329(4) 1.2549(4) -0.0447(4) 0.0415(12) Uani 1 1 d . . .
H28 H 0.0480 1.1942 -0.0660 0.050 Uiso 1 1 calc R . .
C29 C -0.0575(4) 1.3341(4) -0.0977(3) 0.0387(11) Uani 1 1 d . . .
H29 H 0.0068 1.3287 -0.1554 0.046 Uiso 1 1 calc R . .
C30 C -0.1816(4) 1.4259(4) -0.0656(3) 0.0286(9) Uani 1 1 d . . .
C31 C -0.2154(5) 1.5131(4) -0.1178(3) 0.0325(10) Uani 1 1 d . . .
H31 H -0.1533 1.5121 -0.1749 0.039 Uiso 1 1 calc R . .
C32 C -0.3351(5) 1.5965(4) -0.0861(3) 0.0310(10) Uani 1 1 d . . .
H32 H -0.3546 1.6521 -0.1216 0.037 Uiso 1 1 calc R . .
C33 C -0.4332(4) 1.6009(3) 0.0023(3) 0.0253(9) Uani 1 1 d . . .
C34 C -0.5595(4) 1.6861(3) 0.0387(3) 0.0269(9) Uani 1 1 d . . .
H34 H -0.5831 1.7424 0.0047 0.032 Uiso 1 1 calc R . .
C35 C -0.6479(4) 1.6866(4) 0.1241(3) 0.0283(9) Uani 1 1 d . . .
H35 H -0.7315 1.7435 0.1494 0.034 Uiso 1 1 calc R . .
C36 C -0.6096(4) 1.5992(3) 0.1728(3) 0.0247(9) Uani 1 1 d . . .
H36 H -0.6701 1.5995 0.2306 0.030 Uiso 1 1 calc R . .
C37 C -0.4030(4) 1.5169(3) 0.0566(3) 0.0198(8) Uani 1 1 d . . .
C38 C -0.2751(4) 1.4277(3) 0.0220(3) 0.0217(8) Uani 1 1 d . . .
C39 C -0.5698(5) 0.9437(4) 0.4492(4) 0.0471(13) Uani 1 1 d . . .
H39A H -0.6515 0.9972 0.4973 0.071 Uiso 1 1 calc R . .
H39B H -0.5097 0.9180 0.4757 0.071 Uiso 1 1 calc R . .
H39C H -0.5754 0.8802 0.4266 0.071 Uiso 1 1 calc R . .
C40A C 0.1636(14) 0.2318(16) 0.4035(13) 0.092(5) Uani 0.50 1 d PDU A 1
H40A H 0.1480 0.1676 0.4029 0.138 Uiso 0.50 1 calc PR A 1
H40B H 0.1822 0.2527 0.3422 0.138 Uiso 0.50 1 calc PR A 1
H40C H 0.0898 0.2944 0.4511 0.138 Uiso 0.50 1 calc PR A 1
C40B C 0.1777(10) 0.1736(11) 0.4092(9) 0.050(3) Uani 0.50 1 d PDU A 2
H40D H 0.0923 0.2299 0.4490 0.074 Uiso 0.50 1 calc PR A 2
H40E H 0.1897 0.1009 0.4252 0.074 Uiso 0.50 1 calc PR A 2
H40F H 0.1930 0.1706 0.3437 0.074 Uiso 0.50 1 calc PR A 2
Br1 Br 0.14911(5) 0.85835(4) 0.38698(4) 0.04123(16) Uani 1 1 d . . .
Cl1 Cl 0.06617(11) 0.29318(11) 0.19472(10) 0.0472(3) Uani 1 1 d . . .
Cu1 Cu -0.34622(4) 0.93456(4) 0.22566(3) 0.01952(14) Uani 1 1 d . . .
Mn1 Mn -0.41266(6) 1.36832(5) 0.21204(4) 0.02131(16) Uani 1 1 d . . .
N1 N -0.3784(3) 0.8237(3) 0.1589(2) 0.0240(7) Uani 1 1 d . . .
N2 N -0.4392(3) 1.0681(3) 0.1844(2) 0.0221(7) Uani 1 1 d . . .
N3 N -0.2679(3) 1.0261(3) 0.2500(2) 0.0190(7) Uani 1 1 d . . .
N4 N -0.3864(3) 1.4800(3) 0.2985(2) 0.0243(7) Uani 1 1 d . . .
N5 N -0.5970(3) 1.4542(3) 0.3443(3) 0.0316(8) Uani 1 1 d . . .
N6 N -0.2490(3) 1.3484(3) 0.0759(2) 0.0237(7) Uani 1 1 d . . .
N7 N -0.4911(3) 1.5158(3) 0.1404(2) 0.0216(7) Uani 1 1 d . . .
O1 O -0.4649(3) 1.2496(2) 0.1749(2) 0.0250(6) Uani 1 1 d . . .
O2 O -0.2995(3) 1.2125(2) 0.2466(2) 0.0260(6) Uani 1 1 d . . .
O3 O -0.2574(3) 0.8117(2) 0.2757(2) 0.0254(6) Uani 1 1 d . . .
O4 O -0.1957(3) 0.7478(3) 0.3858(2) 0.0403(8) Uani 1 1 d . . .
O5 O -0.5294(3) 0.9967(3) 0.3723(2) 0.0384(8) Uani 1 1 d . . .
H5 H -0.5767 1.0651 0.3898 0.046 Uiso 1 1 d R . .
O6 O 0.2676(4) 0.2037(3) 0.4244(3) 0.0705(14) Uani 1 1 d D . .
H6 H 0.2597 0.2236 0.4876 0.085 Uiso 1 1 d R A .
O11 O 0.0662(7) 0.3574(5) 0.2687(4) 0.109(2) Uani 1 1 d . . .
O12 O 0.1920(4) 0.2101(4) 0.1418(3) 0.0847(16) Uani 1 1 d . . .
O13 O -0.0177(5) 0.2496(5) 0.2390(5) 0.120(3) Uani 1 1 d . . .
O14 O 0.0243(4) 0.3720(4) 0.1385(3) 0.0633(12) Uani 1 1 d . . .
C41A C 0.1620(8) 0.9627(6) 0.0346(6) 0.044(2) Uani 0.675(13) 1 d PDU B 1
H41A H 0.2021 0.9262 0.0741 0.066 Uiso 0.675(13) 1 calc PR B 1
H41B H 0.2028 0.9128 -0.0257 0.066 Uiso 0.675(13) 1 calc PR B 1
H41C H 0.0740 0.9807 0.0651 0.066 Uiso 0.675(13) 1 calc PR B 1
C41B C 0.2270(15) 0.9761(12) 0.0659(11) 0.043(5) Uani 0.325(13) 1 d PDU B 2
H41D H 0.2180 0.9104 0.0536 0.064 Uiso 0.325(13) 1 calc PR B 2
H41E H 0.1856 1.0049 0.1332 0.064 Uiso 0.325(13) 1 calc PR B 2
H41F H 0.3155 0.9557 0.0418 0.064 Uiso 0.325(13) 1 calc PR B 2
O7 O 0.1722(10) 1.0586(9) 0.0213(8) 0.207(4) Uani 1 1 d DU . .
H7 H 0.1462 1.1238 0.0525 0.249 Uiso 1 1 d R B .


_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
C1 N1 1.491(5) . ?
C2 N1 1.486(5) . ?
C3 N1 1.488(5) . ?
C3 C4 1.510(6) . ?
C4 C5 1.521(6) . ?
C5 N2 1.466(5) . ?
C6 O1 1.284(5) . ?
C6 N2 1.292(5) . ?
C6 C7 1.528(5) . ?
C7 O2 1.262(5) . ?
C7 N3 1.326(5) . ?
C8 C13 1.403(5) . ?
C8 N3 1.415(5) . ?
C8 C9 1.419(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.371(6) . ?
C11 C12 1.383(6) . ?
C11 Br1 1.912(4) . ?
C12 C13 1.408(5) . ?
C13 C14 1.513(6) . ?
C14 O4 1.247(5) . ?
C14 O3 1.266(5) . ?
C15 N4 1.329(5) . ?
C15 C16 1.401(6) . ?
C16 C17 1.362(7) . ?
C17 C18 1.391(7) . ?
C18 C26 1.422(6) . ?
C18 C19 1.430(7) . ?
C19 C20 1.336(8) . ?
C20 C21 1.446(8) . ?
C21 C22 1.389(8) . ?
C21 C25 1.414(6) . ?
C22 C23 1.376(9) . ?
C23 C24 1.395(8) . ?
C24 N5 1.336(6) . ?
C25 N5 1.351(6) . ?
C25 C26 1.442(6) . ?
C26 N4 1.359(5) . ?
C27 N6 1.342(5) . ?
C27 C28 1.398(7) . ?
C28 C29 1.346(7) . ?
C29 C30 1.419(7) . ?
C30 C38 1.414(6) . ?
C30 C31 1.429(6) . ?
C31 C32 1.344(7) . ?
C32 C33 1.438(6) . ?
C33 C34 1.403(6) . ?
C33 C37 1.415(5) . ?
C34 C35 1.369(6) . ?
C35 C36 1.405(6) . ?
C36 N7 1.333(5) . ?
C37 N7 1.359(5) . ?
C37 C38 1.435(6) . ?
C38 N6 1.359(5) . ?
C39 O5 1.421(5) . ?
C40A O6 1.407(11) . ?
C40B O6 1.480(10) . ?
Cl1 O13 1.389(5) . ?
Cl1 O12 1.400(4) . ?
Cl1 O14 1.431(4) . ?
Cl1 O11 1.443(6) . ?
Cu1 O3 1.924(3) . ?
Cu1 N2 1.949(3) . ?
Cu1 N3 2.008(3) . ?
Cu1 N1 2.082(3) . ?
Cu1 O5 2.364(3) . ?
Mn1 O1 2.128(3) . ?
Mn1 O2 2.181(3) . ?
Mn1 N4 2.230(4) . ?
Mn1 N6 2.243(3) . ?
Mn1 N5 2.247(4) . ?
Mn1 N7 2.303(3) . ?
C41A O7 1.344(11) . ?
C41B O7 1.384(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C3 C4 114.5(4) . . ?
C3 C4 C5 112.8(4) . . ?
N2 C5 C4 111.5(3) . . ?
O1 C6 N2 126.9(4) . . ?
O1 C6 C7 116.7(3) . . ?
N2 C6 C7 116.4(3) . . ?
O2 C7 N3 129.2(4) . . ?
O2 C7 C6 116.3(3) . . ?
N3 C7 C6 114.5(3) . . ?
C13 C8 N3 120.4(3) . . ?
C13 C8 C9 117.3(4) . . ?
N3 C8 C9 122.3(3) . . ?
C10 C9 C8 122.1(4) . . ?
C11 C10 C9 119.5(4) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 Br1 120.3(3) . . ?
C12 C11 Br1 118.9(3) . . ?
C11 C12 C13 120.3(4) . . ?
C8 C13 C12 120.0(4) . . ?
C8 C13 C14 125.5(3) . . ?
C12 C13 C14 114.4(3) . . ?
O4 C14 O3 121.7(4) . . ?
O4 C14 C13 117.7(4) . . ?
O3 C14 C13 120.5(3) . . ?
N4 C15 C16 123.5(4) . . ?
C17 C16 C15 118.8(4) . . ?
C16 C17 C18 120.2(4) . . ?
C17 C18 C26 117.6(4) . . ?
C17 C18 C19 123.6(5) . . ?
C26 C18 C19 118.8(5) . . ?
C20 C19 C18 120.9(5) . . ?
C19 C20 C21 122.3(5) . . ?
C22 C21 C25 116.9(5) . . ?
C22 C21 C20 124.5(5) . . ?
C25 C21 C20 118.6(5) . . ?
C23 C22 C21 120.1(5) . . ?
C22 C23 C24 119.5(5) . . ?
N5 C24 C23 122.0(6) . . ?
N5 C25 C21 123.0(5) . . ?
N5 C25 C26 118.0(4) . . ?
C21 C25 C26 119.0(4) . . ?
N4 C26 C18 122.1(4) . . ?
N4 C26 C25 117.6(4) . . ?
C18 C26 C25 120.3(4) . . ?
N6 C27 C28 122.9(4) . . ?
C29 C28 C27 119.7(4) . . ?
C28 C29 C30 120.0(4) . . ?
C38 C30 C29 117.0(4) . . ?
C38 C30 C31 119.6(4) . . ?
C29 C30 C31 123.4(4) . . ?
C32 C31 C30 121.4(4) . . ?
C31 C32 C33 120.7(4) . . ?
C34 C33 C37 117.5(4) . . ?
C34 C33 C32 123.0(4) . . ?
C37 C33 C32 119.5(4) . . ?
C35 C34 C33 120.1(4) . . ?
C34 C35 C36 118.5(4) . . ?
N7 C36 C35 123.5(4) . . ?
N7 C37 C33 122.5(4) . . ?
N7 C37 C38 118.0(3) . . ?
C33 C37 C38 119.5(4) . . ?
N6 C38 C30 122.6(4) . . ?
N6 C38 C37 118.1(3) . . ?
C30 C38 C37 119.3(4) . . ?
O13 Cl1 O12 113.9(4) . . ?
O13 Cl1 O14 111.9(3) . . ?
O12 Cl1 O14 111.1(3) . . ?
O13 Cl1 O11 107.2(4) . . ?
O12 Cl1 O11 106.3(4) . . ?
O14 Cl1 O11 105.9(3) . . ?
O3 Cu1 N2 174.95(13) . . ?
O3 Cu1 N3 92.10(12) . . ?
N2 Cu1 N3 84.21(13) . . ?
O3 Cu1 N1 88.94(12) . . ?
N2 Cu1 N1 95.64(14) . . ?
N3 Cu1 N1 161.92(13) . . ?
O3 Cu1 O5 89.15(12) . . ?
N2 Cu1 O5 88.10(13) . . ?
N3 Cu1 O5 99.99(13) . . ?
N1 Cu1 O5 98.08(13) . . ?
O1 Mn1 O2 76.37(11) . . ?
O1 Mn1 N4 160.85(12) . . ?
O2 Mn1 N4 94.35(11) . . ?
O1 Mn1 N6 102.50(12) . . ?
O2 Mn1 N6 93.47(12) . . ?
N4 Mn1 N6 94.67(12) . . ?
O1 Mn1 N5 91.63(13) . . ?
O2 Mn1 N5 104.77(12) . . ?
N4 Mn1 N5 74.35(14) . . ?
N6 Mn1 N5 159.19(13) . . ?
O1 Mn1 N7 102.97(11) . . ?
O2 Mn1 N7 166.32(12) . . ?
N4 Mn1 N7 89.97(12) . . ?
N6 Mn1 N7 73.23(12) . . ?
N5 Mn1 N7 88.88(12) . . ?
C2 N1 C3 108.0(3) . . ?
C2 N1 C1 107.3(3) . . ?
C3 N1 C1 109.2(3) . . ?
C2 N1 Cu1 108.9(3) . . ?
C3 N1 Cu1 112.8(2) . . ?
C1 N1 Cu1 110.5(3) . . ?
C6 N2 C5 116.4(3) . . ?
C6 N2 Cu1 113.4(3) . . ?
C5 N2 Cu1 130.2(3) . . ?
C7 N3 C8 123.1(3) . . ?
C7 N3 Cu1 111.3(2) . . ?
C8 N3 Cu1 125.6(2) . . ?
C15 N4 C26 117.8(4) . . ?
C15 N4 Mn1 127.0(3) . . ?
C26 N4 Mn1 115.1(3) . . ?
C24 N5 C25 118.5(4) . . ?
C24 N5 Mn1 126.8(4) . . ?
C25 N5 Mn1 114.5(3) . . ?
C27 N6 C38 117.8(4) . . ?
C27 N6 Mn1 125.8(3) . . ?
C38 N6 Mn1 116.3(3) . . ?
C36 N7 C37 117.9(3) . . ?
C36 N7 Mn1 127.7(3) . . ?
C37 N7 Mn1 114.4(2) . . ?
C6 O1 Mn1 115.5(2) . . ?
C7 O2 Mn1 114.9(2) . . ?
C14 O3 Cu1 128.6(3) . . ?
C39 O5 Cu1 133.9(3) . . ?
C40A O6 C40B 29.1(8) . . ?
C41A O7 C41B 52.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_tw
_database_code_depnum_ccdc_archive 'CCDC 1910474'
loop_
_audit_author_name
_audit_author_address
'Shuhua Cao'
;Weifang University
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H33 Br Cl Cu N7 Ni O9'
_chemical_formula_weight         921.28

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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   12.7078(13)
_cell_length_b                   15.6706(15)
_cell_length_c                   18.6755(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.217(3)
_cell_angle_gamma                90.00
_cell_volume                     3708.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3026
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.08

_exptl_crystal_description       cube
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_T_max  0.5461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6436
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2147
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6436
_reflns_number_gt                2781
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0942P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6436
_refine_ls_number_parameters     490
_refine_ls_number_restraints     1560
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1165
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2409
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07107(11) 0.28065(7) 0.56925(6) 0.0344(4) Uani 1 1 d U . .
Ni1 Ni 0.47191(11) 0.24784(7) 0.51973(6) 0.0306(3) Uani 1 1 d U . .
Br1 Br 0.28040(11) 0.66689(7) 0.76984(6) 0.0620(4) Uani 1 1 d U . .
Cl1 Cl 0.1363(3) 0.13408(16) 0.28843(13) 0.0493(8) Uani 1 1 d U . .
N1 N 0.2022(7) 0.3276(4) 0.6097(4) 0.0335(16) Uani 1 1 d U . .
N2 N 0.1602(7) 0.1884(4) 0.5372(4) 0.0307(17) Uani 1 1 d U . .
N3 N -0.0689(7) 0.2157(5) 0.5570(4) 0.0397(19) Uani 1 1 d U . .
N4 N 0.4217(7) 0.3177(4) 0.4295(4) 0.0329(15) Uani 1 1 d U . .
N5 N 0.5816(7) 0.3470(4) 0.5268(4) 0.0349(17) Uani 1 1 d U . .
N6 N 0.5540(7) 0.1623(5) 0.4585(4) 0.0370(16) Uani 1 1 d U . .
N7 N 0.5377(6) 0.1684(4) 0.6000(4) 0.0319(15) Uani 1 1 d U . .
O1 O -0.0051(5) 0.3807(4) 0.5945(3) 0.0408(16) Uani 1 1 d U . .
O2 O -0.0348(6) 0.5174(4) 0.6144(3) 0.0441(19) Uani 1 1 d U . .
O3 O 0.3809(5) 0.3173(3) 0.5859(3) 0.0300(13) Uani 1 1 d U . .
O4 O 0.3364(5) 0.1743(3) 0.5126(3) 0.0291(13) Uani 1 1 d U . .
O5 O 0.0778(6) 0.3313(4) 0.4493(3) 0.053(2) Uani 1 1 d U . .
H5C H 0.0870 0.2953 0.4162 0.064 Uiso 1 1 d R . .
H5D H 0.0637 0.3794 0.4299 0.064 Uiso 1 1 d R . .
O6 O 0.0559(6) 0.1232(4) 0.2329(4) 0.054(2) Uani 1 1 d U . .
O7 O 0.1112(7) 0.2073(4) 0.3321(4) 0.057(2) Uani 1 1 d U . .
O8 O 0.1448(7) 0.0588(5) 0.3326(4) 0.078(3) Uani 1 1 d U . .
O9 O 0.2353(7) 0.1482(5) 0.2582(4) 0.074(3) Uani 1 1 d U . .
C1 C 0.0275(8) 0.4551(6) 0.6161(5) 0.034(2) Uani 1 1 d U . .
C2 C 0.1378(9) 0.4665(6) 0.6491(5) 0.0367(19) Uani 1 1 d U . .
C3 C 0.2207(8) 0.4049(6) 0.6536(5) 0.0336(18) Uani 1 1 d U . .
C4 C 0.3090(8) 0.4170(5) 0.6986(4) 0.034(2) Uani 1 1 d U . .
H4 H 0.3578 0.3728 0.7048 0.041 Uiso 1 1 calc R . .
C5 C 0.3288(9) 0.4934(6) 0.7358(5) 0.041(2) Uani 1 1 d U . .
H5 H 0.3888 0.5012 0.7667 0.049 Uiso 1 1 calc R . .
C6 C 0.2516(9) 0.5587(6) 0.7237(5) 0.039(2) Uani 1 1 d U . .
C7 C 0.1626(8) 0.5466(6) 0.6841(5) 0.038(2) Uani 1 1 d U . .
H7 H 0.1144 0.5912 0.6786 0.045 Uiso 1 1 calc R . .
C8 C 0.2851(8) 0.2940(5) 0.5831(4) 0.0250(16) Uani 1 1 d U . .
C9 C 0.2593(8) 0.2105(5) 0.5407(4) 0.0264(17) Uani 1 1 d U . .
C10 C 0.1299(8) 0.1092(5) 0.5016(5) 0.037(2) Uani 1 1 d U . .
H10A H 0.1442 0.0617 0.5342 0.044 Uiso 1 1 calc R . .
H10B H 0.1705 0.1012 0.4602 0.044 Uiso 1 1 calc R . .
C11 C 0.0136(8) 0.1122(6) 0.4783(5) 0.038(2) Uani 1 1 d U . .
H11A H 0.0015 0.1591 0.4447 0.045 Uiso 1 1 calc R . .
H11B H -0.0050 0.0599 0.4526 0.045 Uiso 1 1 calc R . .
C12 C -0.0593(8) 0.1226(6) 0.5372(5) 0.040(2) Uani 1 1 d U . .
H12A H -0.0324 0.0904 0.5790 0.048 Uiso 1 1 calc R . .
H12B H -0.1284 0.1002 0.5217 0.048 Uiso 1 1 calc R . .
C13 C -0.1444(8) 0.2569(6) 0.5010(5) 0.044(3) Uani 1 1 d U . .
H13A H -0.2091 0.2251 0.4966 0.067 Uiso 1 1 calc R . .
H13B H -0.1134 0.2574 0.4556 0.067 Uiso 1 1 calc R . .
H13C H -0.1586 0.3144 0.5151 0.067 Uiso 1 1 calc R . .
C14 C -0.1176(9) 0.2177(6) 0.6268(5) 0.050(3) Uani 1 1 d U . .
H14A H -0.1903 0.2010 0.6197 0.075 Uiso 1 1 calc R . .
H14B H -0.1133 0.2745 0.6461 0.075 Uiso 1 1 calc R . .
H14C H -0.0809 0.1790 0.6596 0.075 Uiso 1 1 calc R . .
C15 C 0.3465(8) 0.2966(6) 0.3810(5) 0.0355(19) Uani 1 1 d U . .
H15 H 0.3083 0.2472 0.3883 0.043 Uiso 1 1 calc R . .
C16 C 0.3205(8) 0.3443(6) 0.3187(5) 0.037(2) Uani 1 1 d U . .
H16 H 0.2648 0.3280 0.2865 0.045 Uiso 1 1 calc R . .
C17 C 0.3795(8) 0.4160(5) 0.3064(5) 0.038(2) Uani 1 1 d U . .
H17 H 0.3653 0.4485 0.2652 0.046 Uiso 1 1 calc R . .
C18 C 0.4580(8) 0.4379(6) 0.3552(5) 0.035(2) Uani 1 1 d U . .
H18 H 0.4963 0.4875 0.3481 0.042 Uiso 1 1 calc R . .
C19 C 0.4837(8) 0.3877(5) 0.4168(5) 0.0309(17) Uani 1 1 d U . .
C20 C 0.5708(8) 0.4047(5) 0.4725(4) 0.0288(18) Uani 1 1 d U . .
C21 C 0.6375(8) 0.4746(6) 0.4697(5) 0.038(2) Uani 1 1 d U . .
H21 H 0.6284 0.5138 0.4323 0.045 Uiso 1 1 calc R . .
C22 C 0.7196(9) 0.4855(6) 0.5246(5) 0.042(2) Uani 1 1 d U . .
H22 H 0.7676 0.5301 0.5225 0.050 Uiso 1 1 calc R . .
C23 C 0.7269(8) 0.4282(6) 0.5814(5) 0.038(2) Uani 1 1 d U . .
H23 H 0.7780 0.4353 0.6192 0.046 Uiso 1 1 calc R . .
C24 C 0.6561(8) 0.3598(6) 0.5811(5) 0.036(2) Uani 1 1 d U . .
H24 H 0.6606 0.3220 0.6195 0.043 Uiso 1 1 calc R . .
C25 C 0.5686(9) 0.1655(6) 0.3878(5) 0.042(2) Uani 1 1 d U . .
H25 H 0.5437 0.2131 0.3620 0.050 Uiso 1 1 calc R . .
C26 C 0.6181(9) 0.1026(6) 0.3514(5) 0.047(2) Uani 1 1 d U . .
H26 H 0.6289 0.1083 0.3029 0.056 Uiso 1 1 calc R . .
C27 C 0.6514(9) 0.0303(6) 0.3895(5) 0.047(2) Uani 1 1 d U . .
H27 H 0.6818 -0.0149 0.3662 0.057 Uiso 1 1 calc R . .
C28 C 0.6389(8) 0.0258(6) 0.4629(5) 0.043(2) Uani 1 1 d U . .
H28 H 0.6594 -0.0226 0.4891 0.051 Uiso 1 1 calc R . .
C29 C 0.5964(9) 0.0932(6) 0.4949(5) 0.039(2) Uani 1 1 d U . .
C30 C 0.5838(9) 0.0959(6) 0.5768(5) 0.0381(19) Uani 1 1 d U . .
C31 C 0.6230(8) 0.0338(6) 0.6229(5) 0.042(2) Uani 1 1 d U . .
H31 H 0.6573 -0.0135 0.6057 0.051 Uiso 1 1 calc R . .
C32 C 0.6106(8) 0.0425(6) 0.6963(5) 0.044(2) Uani 1 1 d U . .
H32 H 0.6352 0.0000 0.7280 0.053 Uiso 1 1 calc R . .
C33 C 0.5626(8) 0.1130(6) 0.7215(5) 0.043(2) Uani 1 1 d U . .
H33 H 0.5550 0.1203 0.7703 0.052 Uiso 1 1 calc R . .
C34 C 0.5247(8) 0.1751(6) 0.6706(5) 0.036(2) Uani 1 1 d U . .
H34 H 0.4893 0.2224 0.6868 0.043 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.920(6) . ?
Cu1 N1 1.925(8) . ?
Cu1 N2 1.957(7) . ?
Cu1 N3 2.047(8) . ?
Cu1 O5 2.385(6) . ?
Ni1 O3 2.063(6) . ?
Ni1 O4 2.069(6) . ?
Ni1 N4 2.071(7) . ?
Ni1 N7 2.076(7) . ?
Ni1 N5 2.085(8) . ?
Ni1 N6 2.090(8) . ?
Br1 C6 1.925(9) . ?
Cl1 O6 1.411(7) . ?
Cl1 O9 1.434(9) . ?
Cl1 O8 1.439(7) . ?
Cl1 O7 1.457(7) . ?
N1 C8 1.307(12) . ?
N1 C3 1.472(11) . ?
N2 C9 1.303(12) . ?
N2 C10 1.446(10) . ?
N3 C14 1.483(12) . ?
N3 C13 1.511(11) . ?
N3 C12 1.513(11) . ?
N4 C15 1.309(11) . ?
N4 C19 1.381(11) . ?
N5 C24 1.351(11) . ?
N5 C20 1.358(10) . ?
N6 C25 1.349(11) . ?
N6 C29 1.367(11) . ?
N7 C34 1.345(11) . ?
N7 C30 1.364(11) . ?
O1 C1 1.293(10) . ?
O2 C1 1.255(11) . ?
O3 C8 1.268(11) . ?
O4 C9 1.279(11) . ?
O5 H5C 0.8499 . ?
O5 H5D 0.8500 . ?
C1 C2 1.499(14) . ?
C2 C3 1.426(13) . ?
C2 C7 1.439(12) . ?
C3 C4 1.366(13) . ?
C4 C5 1.398(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.319(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.552(12) . ?
C10 C11 1.511(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.499(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.401(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.345(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.414(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.485(12) . ?
C20 C21 1.389(12) . ?
C21 C22 1.418(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(13) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.376(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.346(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.551(13) . ?
C30 C31 1.369(12) . ?
C31 C32 1.398(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.364(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.419(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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 N1 91.7(3) . . ?
O1 Cu1 N2 172.8(3) . . ?
N1 Cu1 N2 84.2(3) . . ?
O1 Cu1 N3 89.1(3) . . ?
N1 Cu1 N3 162.6(3) . . ?
N2 Cu1 N3 96.7(3) . . ?
O1 Cu1 O5 90.7(2) . . ?
N1 Cu1 O5 98.7(3) . . ?
N2 Cu1 O5 84.1(3) . . ?
N3 Cu1 O5 98.7(3) . . ?
O3 Ni1 O4 80.3(2) . . ?
O3 Ni1 N4 93.2(3) . . ?
O4 Ni1 N4 92.1(3) . . ?
O3 Ni1 N7 95.6(3) . . ?
O4 Ni1 N7 90.1(3) . . ?
N4 Ni1 N7 171.2(3) . . ?
O3 Ni1 N5 88.4(3) . . ?
O4 Ni1 N5 165.7(3) . . ?
N4 Ni1 N5 79.7(3) . . ?
N7 Ni1 N5 99.8(3) . . ?
O3 Ni1 N6 171.9(3) . . ?
O4 Ni1 N6 93.1(3) . . ?
N4 Ni1 N6 91.7(3) . . ?
N7 Ni1 N6 79.6(3) . . ?
N5 Ni1 N6 98.9(3) . . ?
O6 Cl1 O9 109.8(5) . . ?
O6 Cl1 O8 110.0(5) . . ?
O9 Cl1 O8 108.7(6) . . ?
O6 Cl1 O7 109.2(5) . . ?
O9 Cl1 O7 109.5(5) . . ?
O8 Cl1 O7 109.6(4) . . ?
C8 N1 C3 116.3(8) . . ?
C8 N1 Cu1 113.3(6) . . ?
C3 N1 Cu1 129.1(7) . . ?
C9 N2 C10 118.4(8) . . ?
C9 N2 Cu1 111.5(6) . . ?
C10 N2 Cu1 129.3(7) . . ?
C14 N3 C13 108.3(8) . . ?
C14 N3 C12 106.3(7) . . ?
C13 N3 C12 107.5(7) . . ?
C14 N3 Cu1 107.9(6) . . ?
C13 N3 Cu1 111.5(6) . . ?
C12 N3 Cu1 115.0(6) . . ?
C15 N4 C19 118.6(8) . . ?
C15 N4 Ni1 126.5(6) . . ?
C19 N4 Ni1 114.4(6) . . ?
C24 N5 C20 119.2(8) . . ?
C24 N5 Ni1 125.9(6) . . ?
C20 N5 Ni1 114.8(6) . . ?
C25 N6 C29 116.0(8) . . ?
C25 N6 Ni1 128.5(6) . . ?
C29 N6 Ni1 115.5(6) . . ?
C34 N7 C30 117.6(8) . . ?
C34 N7 Ni1 126.1(6) . . ?
C30 N7 Ni1 115.4(6) . . ?
C1 O1 Cu1 131.1(7) . . ?
C8 O3 Ni1 113.8(5) . . ?
C9 O4 Ni1 112.7(5) . . ?
Cu1 O5 H5C 118.6 . . ?
Cu1 O5 H5D 132.4 . . ?
H5C O5 H5D 108.4 . . ?
O2 C1 O1 120.4(9) . . ?
O2 C1 C2 119.1(8) . . ?
O1 C1 C2 120.3(8) . . ?
C3 C2 C7 115.3(9) . . ?
C3 C2 C1 127.4(8) . . ?
C7 C2 C1 117.2(9) . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 N1 123.2(8) . . ?
C2 C3 N1 115.9(8) . . ?
C3 C4 C5 122.3(9) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 116.1(9) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
C7 C6 C5 122.6(9) . . ?
C7 C6 Br1 120.3(8) . . ?
C5 C6 Br1 117.1(7) . . ?
C6 C7 C2 122.1(9) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
O3 C8 N1 131.8(8) . . ?
O3 C8 C9 115.4(8) . . ?
N1 C8 C9 112.8(8) . . ?
O4 C9 N2 128.9(8) . . ?
O4 C9 C8 116.4(8) . . ?
N2 C9 C8 114.7(8) . . ?
N2 C10 C11 109.2(7) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 115.8(8) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 N3 110.4(8) . . ?
C11 C12 H12A 109.6 . . ?
N3 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
N3 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 123.7(9) . . ?
N4 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C17 C16 C15 118.3(9) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C18 C17 C16 118.7(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.7(9) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
N4 C19 C18 118.7(8) . . ?
N4 C19 C20 115.4(7) . . ?
C18 C19 C20 125.9(8) . . ?
N5 C20 C21 121.7(9) . . ?
N5 C20 C19 115.6(8) . . ?
C21 C20 C19 122.7(8) . . ?
C20 C21 C22 119.1(8) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.7(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.0(9) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N5 C24 C23 122.2(9) . . ?
N5 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N6 C25 C26 123.9(9) . . ?
N6 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 117.7(9) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C26 C27 C28 119.6(10) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 118.4(9) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 N6 123.9(9) . . ?
C28 C29 C30 122.2(8) . . ?
N6 C29 C30 113.8(8) . . ?
N7 C30 C31 122.5(9) . . ?
N7 C30 C29 114.4(8) . . ?
C31 C30 C29 122.9(9) . . ?
C30 C31 C32 119.1(10) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.2(9) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 117.5(9) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
N7 C34 C33 122.9(9) . . ?
N7 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?

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
O1 Cu1 N1 C8 -157.1(6) . . . . ?
N2 Cu1 N1 C8 17.0(6) . . . . ?
N3 Cu1 N1 C8 110.7(11) . . . . ?
O5 Cu1 N1 C8 -66.1(6) . . . . ?
O1 Cu1 N1 C3 9.4(7) . . . . ?
N2 Cu1 N1 C3 -176.5(7) . . . . ?
N3 Cu1 N1 C3 -82.7(13) . . . . ?
O5 Cu1 N1 C3 100.4(7) . . . . ?
O1 Cu1 N2 C9 39(3) . . . . ?
N1 Cu1 N2 C9 -15.9(6) . . . . ?
N3 Cu1 N2 C9 -178.4(6) . . . . ?
O5 Cu1 N2 C9 83.5(6) . . . . ?
O1 Cu1 N2 C10 -130(2) . . . . ?
N1 Cu1 N2 C10 174.6(8) . . . . ?
N3 Cu1 N2 C10 12.2(8) . . . . ?
O5 Cu1 N2 C10 -85.9(7) . . . . ?
O1 Cu1 N3 C14 -59.8(6) . . . . ?
N1 Cu1 N3 C14 32.8(14) . . . . ?
N2 Cu1 N3 C14 124.6(6) . . . . ?
O5 Cu1 N3 C14 -150.4(6) . . . . ?
O1 Cu1 N3 C13 59.0(6) . . . . ?
N1 Cu1 N3 C13 151.6(9) . . . . ?
N2 Cu1 N3 C13 -116.6(6) . . . . ?
O5 Cu1 N3 C13 -31.6(6) . . . . ?
O1 Cu1 N3 C12 -178.2(6) . . . . ?
N1 Cu1 N3 C12 -85.6(12) . . . . ?
N2 Cu1 N3 C12 6.2(6) . . . . ?
O5 Cu1 N3 C12 91.2(6) . . . . ?
O3 Ni1 N4 C15 -97.2(8) . . . . ?
O4 Ni1 N4 C15 -16.8(8) . . . . ?
N7 Ni1 N4 C15 87(2) . . . . ?
N5 Ni1 N4 C15 175.0(9) . . . . ?
N6 Ni1 N4 C15 76.3(8) . . . . ?
O3 Ni1 N4 C19 90.8(6) . . . . ?
O4 Ni1 N4 C19 171.2(6) . . . . ?
N7 Ni1 N4 C19 -84(2) . . . . ?
N5 Ni1 N4 C19 3.1(6) . . . . ?
N6 Ni1 N4 C19 -95.6(7) . . . . ?
O3 Ni1 N5 C24 81.6(8) . . . . ?
O4 Ni1 N5 C24 119.1(11) . . . . ?
N4 Ni1 N5 C24 175.2(8) . . . . ?
N7 Ni1 N5 C24 -13.8(8) . . . . ?
N6 Ni1 N5 C24 -94.7(8) . . . . ?
O3 Ni1 N5 C20 -94.9(6) . . . . ?
O4 Ni1 N5 C20 -57.4(13) . . . . ?
N4 Ni1 N5 C20 -1.3(6) . . . . ?
N7 Ni1 N5 C20 169.8(6) . . . . ?
N6 Ni1 N5 C20 88.8(7) . . . . ?
O3 Ni1 N6 C25 132.4(18) . . . . ?
O4 Ni1 N6 C25 97.2(9) . . . . ?
N4 Ni1 N6 C25 5.0(9) . . . . ?
N7 Ni1 N6 C25 -173.3(9) . . . . ?
N5 Ni1 N6 C25 -74.9(9) . . . . ?
O3 Ni1 N6 C29 -46(2) . . . . ?
O4 Ni1 N6 C29 -81.3(7) . . . . ?
N4 Ni1 N6 C29 -173.5(7) . . . . ?
N7 Ni1 N6 C29 8.2(7) . . . . ?
N5 Ni1 N6 C29 106.6(7) . . . . ?
O3 Ni1 N7 C34 -5.8(8) . . . . ?
O4 Ni1 N7 C34 -86.0(8) . . . . ?
N4 Ni1 N7 C34 169.5(17) . . . . ?
N5 Ni1 N7 C34 83.5(8) . . . . ?
N6 Ni1 N7 C34 -179.2(8) . . . . ?
O3 Ni1 N7 C30 163.3(7) . . . . ?
O4 Ni1 N7 C30 83.0(7) . . . . ?
N4 Ni1 N7 C30 -21(2) . . . . ?
N5 Ni1 N7 C30 -107.4(7) . . . . ?
N6 Ni1 N7 C30 -10.1(7) . . . . ?
N1 Cu1 O1 C1 12.3(8) . . . . ?
N2 Cu1 O1 C1 -42(3) . . . . ?
N3 Cu1 O1 C1 174.9(8) . . . . ?
O5 Cu1 O1 C1 -86.4(8) . . . . ?
O4 Ni1 O3 C8 -10.5(5) . . . . ?
N4 Ni1 O3 C8 81.1(6) . . . . ?
N7 Ni1 O3 C8 -99.6(6) . . . . ?
N5 Ni1 O3 C8 160.7(6) . . . . ?
N6 Ni1 O3 C8 -46(2) . . . . ?
O3 Ni1 O4 C9 10.0(5) . . . . ?
N4 Ni1 O4 C9 -82.9(5) . . . . ?
N7 Ni1 O4 C9 105.6(5) . . . . ?
N5 Ni1 O4 C9 -28.1(13) . . . . ?
N6 Ni1 O4 C9 -174.7(5) . . . . ?
Cu1 O1 C1 O2 163.9(6) . . . . ?
Cu1 O1 C1 C2 -21.1(13) . . . . ?
O2 C1 C2 C3 -177.4(9) . . . . ?
O1 C1 C2 C3 7.5(15) . . . . ?
O2 C1 C2 C7 6.5(13) . . . . ?
O1 C1 C2 C7 -168.6(8) . . . . ?
C7 C2 C3 C4 11.0(14) . . . . ?
C1 C2 C3 C4 -165.1(9) . . . . ?
C7 C2 C3 N1 -171.6(8) . . . . ?
C1 C2 C3 N1 12.3(14) . . . . ?
C8 N1 C3 C4 -36.7(12) . . . . ?
Cu1 N1 C3 C4 157.1(7) . . . . ?
C8 N1 C3 C2 146.0(8) . . . . ?
Cu1 N1 C3 C2 -20.2(12) . . . . ?
C2 C3 C4 C5 -7.7(15) . . . . ?
N1 C3 C4 C5 175.1(8) . . . . ?
C3 C4 C5 C6 -0.5(14) . . . . ?
C4 C5 C6 C7 4.9(15) . . . . ?
C4 C5 C6 Br1 -176.6(7) . . . . ?
C5 C6 C7 C2 -1.1(16) . . . . ?
Br1 C6 C7 C2 -179.6(7) . . . . ?
C3 C2 C7 C6 -6.8(14) . . . . ?
C1 C2 C7 C6 169.8(9) . . . . ?
Ni1 O3 C8 N1 -170.8(8) . . . . ?
Ni1 O3 C8 C9 9.1(8) . . . . ?
C3 N1 C8 O3 -2.8(13) . . . . ?
Cu1 N1 C8 O3 165.6(7) . . . . ?
C3 N1 C8 C9 177.2(7) . . . . ?
Cu1 N1 C8 C9 -14.4(8) . . . . ?
Ni1 O4 C9 N2 169.6(7) . . . . ?
Ni1 O4 C9 C8 -8.2(8) . . . . ?
C10 N2 C9 O4 5.0(13) . . . . ?
Cu1 N2 C9 O4 -165.7(7) . . . . ?
C10 N2 C9 C8 -177.1(7) . . . . ?
Cu1 N2 C9 C8 12.2(9) . . . . ?
O3 C8 C9 O4 -0.6(11) . . . . ?
N1 C8 C9 O4 179.4(7) . . . . ?
O3 C8 C9 N2 -178.7(7) . . . . ?
N1 C8 C9 N2 1.2(10) . . . . ?
C9 N2 C10 C11 -158.2(8) . . . . ?
Cu1 N2 C10 C11 10.6(11) . . . . ?
N2 C10 C11 C12 -60.7(10) . . . . ?
C10 C11 C12 N3 83.3(10) . . . . ?
C14 N3 C12 C11 -165.3(8) . . . . ?
C13 N3 C12 C11 78.9(10) . . . . ?
Cu1 N3 C12 C11 -46.0(9) . . . . ?
C19 N4 C15 C16 -4.3(14) . . . . ?
Ni1 N4 C15 C16 -176.0(7) . . . . ?
N4 C15 C16 C17 2.3(15) . . . . ?
C15 C16 C17 C18 -1.3(15) . . . . ?
C16 C17 C18 C19 2.5(15) . . . . ?
C15 N4 C19 C18 5.3(13) . . . . ?
Ni1 N4 C19 C18 178.0(6) . . . . ?
C15 N4 C19 C20 -176.9(8) . . . . ?
Ni1 N4 C19 C20 -4.2(10) . . . . ?
C17 C18 C19 N4 -4.6(14) . . . . ?
C17 C18 C19 C20 177.9(10) . . . . ?
C24 N5 C20 C21 3.0(14) . . . . ?
Ni1 N5 C20 C21 179.7(7) . . . . ?
C24 N5 C20 C19 -177.3(8) . . . . ?
Ni1 N5 C20 C19 -0.5(10) . . . . ?
N4 C19 C20 N5 3.2(12) . . . . ?
C18 C19 C20 N5 -179.2(9) . . . . ?
N4 C19 C20 C21 -177.1(9) . . . . ?
C18 C19 C20 C21 0.5(15) . . . . ?
N5 C20 C21 C22 0.6(14) . . . . ?
C19 C20 C21 C22 -179.1(9) . . . . ?
C20 C21 C22 C23 -3.5(14) . . . . ?
C21 C22 C23 C24 2.8(15) . . . . ?
C20 N5 C24 C23 -3.7(14) . . . . ?
Ni1 N5 C24 C23 180.0(7) . . . . ?
C22 C23 C24 N5 0.8(15) . . . . ?
C29 N6 C25 C26 3.1(15) . . . . ?
Ni1 N6 C25 C26 -175.4(8) . . . . ?
N6 C25 C26 C27 2.4(17) . . . . ?
C25 C26 C27 C28 -3.3(16) . . . . ?
C26 C27 C28 C29 -1.3(16) . . . . ?
C27 C28 C29 N6 7.5(17) . . . . ?
C27 C28 C29 C30 -177.2(10) . . . . ?
C25 N6 C29 C28 -8.3(15) . . . . ?
Ni1 N6 C29 C28 170.4(8) . . . . ?
C25 N6 C29 C30 176.1(8) . . . . ?
Ni1 N6 C29 C30 -5.3(11) . . . . ?
C34 N7 C30 C31 -4.5(15) . . . . ?
Ni1 N7 C30 C31 -174.6(8) . . . . ?
C34 N7 C30 C29 -179.8(8) . . . . ?
Ni1 N7 C30 C29 10.2(11) . . . . ?
C28 C29 C30 N7 -179.0(10) . . . . ?
N6 C29 C30 N7 -3.2(13) . . . . ?
C28 C29 C30 C31 5.8(16) . . . . ?
N6 C29 C30 C31 -178.5(10) . . . . ?
N7 C30 C31 C32 3.4(16) . . . . ?
C29 C30 C31 C32 178.3(9) . . . . ?
C30 C31 C32 C33 -1.7(16) . . . . ?
C31 C32 C33 C34 1.3(16) . . . . ?
C30 N7 C34 C33 4.1(15) . . . . ?
Ni1 N7 C34 C33 172.9(7) . . . . ?
C32 C33 C34 N7 -2.5(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.236
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1910472'
loop_
_audit_author_name
_audit_author_address
'Shuhua Cao'
;Weifang University
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_1_sq                
;
PROBLEM: D-H Without Acceptor                O5           --H5    .
PROBLEM: D-H Without Acceptor                O10          --H10   .
PROBLEM: D-H Without Acceptor                O15          --H15   .
RESPONSE: The solvate molecules are supressed from the structures during the 
refinement, so its hydrogen acceptor cannot be generated.
;

# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 Br Cl Cu N7 Ni O9'
_chemical_formula_weight         983.35

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      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                   13.1606(17)
_cell_length_b                   21.552(3)
_cell_length_c                   24.145(3)
_cell_angle_alpha                79.506(2)
_cell_angle_beta                 75.850(2)
_cell_angle_gamma                89.599(3)
_cell_volume                     6524.5(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6771
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.31

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    1.961
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_T_max  0.5638
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43446
_diffrn_reflns_av_unetI/netI     0.1662
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             23918
_reflns_number_gt                11187
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23918
_refine_ls_number_parameters     1594
_refine_ls_number_restraints     2740
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19587(6) 0.31816(4) 0.03876(3) 0.0283(2) Uani 1 1 d . . . . .
Cu2 Cu 0.34597(7) 0.34057(4) 0.63928(3) 0.0309(2) Uani 1 1 d D U . . .
Cu3 Cu 1.08256(6) 0.02822(4) 0.30083(3) 0.0241(2) Uani 1 1 d . . . . .
Ni1 Ni 0.60984(6) 0.29412(4) 0.00932(4) 0.0231(2) Uani 1 1 d . . . . .
Ni2 Ni -0.06555(7) 0.36261(4) 0.66553(4) 0.0259(2) Uani 1 1 d . . . . .
Ni3 Ni 0.66678(6) 0.05049(4) 0.33005(4) 0.0247(2) Uani 1 1 d . . . . .
Br1 Br 0.20928(6) 0.39867(4) 0.32533(3) 0.0405(2) Uani 1 1 d . . . . .
Br4 Br 0.33781(6) 0.23376(4) 0.36180(3) 0.0399(2) Uani 1 1 d . . . . .
Br3 Br 1.07474(6) -0.08036(4) 0.02564(3) 0.0460(2) Uani 1 1 d . . . . .
Cl1 Cl 0.39481(19) 0.12014(11) 0.82261(11) 0.0567(6) Uani 1 1 d . U . . .
Cl2 Cl 0.87526(19) 0.20901(12) 0.51358(12) 0.0638(7) Uani 1 1 d . U . . .
Cl3 Cl 0.5920(3) 0.48979(14) 0.14890(12) 0.0894(10) Uani 1 1 d . U . . .
N1 N 0.3024(4) 0.3283(2) 0.0834(2) 0.0222(13) Uani 1 1 d . . . . .
N2 N 0.3188(4) 0.3030(2) -0.0214(2) 0.0229(13) Uani 1 1 d . . . . .
N3 N 0.0982(4) 0.3400(3) -0.0176(2) 0.0384(17) Uani 1 1 d . . . . .
N4 N 0.7413(4) 0.2896(2) -0.0592(2) 0.0210(13) Uani 1 1 d . . . . .
N5 N 0.6544(4) 0.3906(3) -0.0165(2) 0.0272(14) Uani 1 1 d . . . . .
N6 N 0.6992(4) 0.2786(3) 0.0700(2) 0.0261(14) Uani 1 1 d . . . . .
N7 N 0.5956(4) 0.1965(3) 0.0303(2) 0.0290(15) Uani 1 1 d . . . . .
N8 N 0.2406(4) 0.3196(3) 0.5976(2) 0.0259(14) Uani 1 1 d . . . . .
N9 N 0.2226(4) 0.3524(3) 0.6990(2) 0.0319(15) Uani 1 1 d . . . . .
N10 N 0.4521(4) 0.3379(3) 0.6913(2) 0.0326(16) Uani 1 1 d . . . . .
N11 N -0.1935(4) 0.3765(2) 0.7329(2) 0.0230(14) Uani 1 1 d . . . . .
N12 N -0.1215(4) 0.2699(3) 0.6999(2) 0.0268(14) Uani 1 1 d . . . . .
N13 N -0.1549(4) 0.3789(3) 0.6053(2) 0.0346(16) Uani 1 1 d . . . . .
N14 N -0.0282(5) 0.4580(3) 0.6319(3) 0.0408(17) Uani 1 1 d . . . . .
N15 N 0.9766(4) 0.0157(2) 0.2559(2) 0.0211(13) Uani 1 1 d . . . . .
N16 N 0.9606(4) 0.0445(2) 0.3601(2) 0.0206(13) Uani 1 1 d . . . . .
N17 N 1.1855(4) 0.0153(3) 0.3549(2) 0.0281(14) Uani 1 1 d . . . . .
N18 N 0.5757(4) 0.0652(3) 0.2697(2) 0.0268(14) Uani 1 1 d . . . . .
N19 N 0.6752(4) 0.1496(3) 0.3106(2) 0.0316(15) Uani 1 1 d . . . . .
N20 N 0.5334(4) 0.0515(3) 0.3998(2) 0.0218(13) Uani 1 1 d . . . . .
N21 N 0.6278(4) -0.0464(3) 0.3549(2) 0.0261(14) Uani 1 1 d . . . . .
O1 O 0.0804(3) 0.3332(2) 0.10102(18) 0.0343(13) Uani 1 1 d . . . . .
O2 O -0.0035(4) 0.3110(3) 0.1944(2) 0.0506(16) Uani 1 1 d . . . . .
O3 O 0.4817(3) 0.31219(19) 0.07179(17) 0.0218(11) Uani 1 1 d . . . . .
O4 O 0.4969(3) 0.2965(2) -0.03609(18) 0.0277(12) Uani 1 1 d . . . . .
O5 O 0.1574(4) 0.2099(2) 0.0675(2) 0.0464(15) Uani 1 1 d . . . . .
H5 H 0.203543 0.186687 0.054802 0.070 Uiso 1 1 calc R U . . .
O6 O 0.4609(3) 0.3314(2) 0.57564(18) 0.0304(12) Uani 1 1 d . . . . .
O7 O 0.5387(4) 0.3494(3) 0.4810(2) 0.0489(15) Uani 1 1 d . . . . .
O8 O 0.0611(3) 0.3340(2) 0.60799(17) 0.0251(11) Uani 1 1 d . . . . .
O9 O 0.0438(3) 0.3586(2) 0.71341(18) 0.0272(11) Uani 1 1 d . . . . .
O10 O 0.3484(5) 0.4526(2) 0.6012(2) 0.0746(18) Uani 1 1 d D U . . .
H10 H 0.356234 0.457416 0.632841 0.112 Uiso 1 1 calc R U . . .
O11 O 1.1976(3) 0.0154(2) 0.23777(18) 0.0280(12) Uani 1 1 d . . . . .
O12 O 1.2765(4) 0.0386(3) 0.14419(19) 0.0447(15) Uani 1 1 d . . . . .
O13 O 0.7973(3) 0.0350(2) 0.26643(17) 0.0245(11) Uani 1 1 d . . . . .
O14 O 0.7803(3) 0.0492(2) 0.37557(18) 0.0267(12) Uani 1 1 d . . . . .
O15 O 1.1129(4) 0.1379(2) 0.2643(2) 0.0453(15) Uani 1 1 d . . . . .
H15 H 1.068082 0.160785 0.278757 0.068 Uiso 1 1 calc R U . . .
O16 O 0.4783(5) 0.1240(3) 0.7713(3) 0.0704(18) Uani 1 1 d . U . . .
O17 O 0.3130(6) 0.0788(3) 0.8253(4) 0.115(3) Uani 1 1 d . U . . .
O18 O 0.4409(7) 0.0914(4) 0.8704(3) 0.129(3) Uani 1 1 d . U . . .
O19 O 0.3642(6) 0.1794(3) 0.8359(3) 0.106(3) Uani 1 1 d . U . . .
O20 O 0.8188(5) 0.2093(3) 0.4668(3) 0.098(2) Uani 1 1 d . U . . .
O21 O 0.9450(6) 0.1589(3) 0.5087(4) 0.118(3) Uani 1 1 d . U . . .
O22 O 0.9338(5) 0.2667(3) 0.5029(3) 0.091(2) Uani 1 1 d . U . . .
O23 O 0.8003(5) 0.1989(3) 0.5692(3) 0.0732(19) Uani 1 1 d . U . . .
O24 O 0.6044(5) 0.4240(3) 0.1481(3) 0.077(2) Uani 1 1 d . U . . .
O25 O 0.5100(6) 0.5113(4) 0.1119(3) 0.110(3) Uani 1 1 d . U . . .
O26 O 0.5476(6) 0.5023(3) 0.2061(3) 0.113(3) Uani 1 1 d . U . . .
O27 O 0.6886(7) 0.5224(4) 0.1248(3) 0.122(3) Uani 1 1 d . U . . .
C1 C 0.0785(5) 0.3272(3) 0.1554(3) 0.0303(17) Uani 1 1 d . U . . .
C2 C 0.1757(5) 0.3444(3) 0.1744(3) 0.0232(15) Uani 1 1 d . U . . .
C3 C 0.2812(5) 0.3449(3) 0.1401(3) 0.0232(15) Uani 1 1 d . U . . .
C4 C 0.3605(5) 0.3673(3) 0.1617(3) 0.0264(16) Uani 1 1 d . U . . .
H4 H 0.428427 0.372034 0.138110 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3433(5) 0.3829(3) 0.2163(3) 0.0260(16) Uani 1 1 d . U . . .
H5A H 0.398130 0.395232 0.230482 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2394(5) 0.3791(3) 0.2489(3) 0.0281(17) Uani 1 1 d . U . . .
C7 C 0.1567(5) 0.3605(3) 0.2293(3) 0.0244(16) Uani 1 1 d . U . . .
H7 H 0.088678 0.358599 0.252552 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3964(5) 0.3163(3) 0.0552(3) 0.0210(15) Uani 1 1 d . U . . .
C9 C 0.4046(5) 0.3046(3) -0.0050(3) 0.0235(16) Uani 1 1 d . U . . .
C10 C 0.3224(5) 0.2880(4) -0.0784(3) 0.0363(18) Uani 1 1 d . U . . .
H10A H 0.360124 0.249611 -0.082400 0.044 Uiso 1 1 calc R U . . .
H10B H 0.360387 0.321851 -0.108359 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2127(5) 0.2792(4) -0.0873(3) 0.0366(19) Uani 1 1 d . U . . .
H11A H 0.218166 0.271150 -0.126127 0.044 Uiso 1 1 calc R U . . .
H11B H 0.176436 0.243081 -0.059586 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1501(5) 0.3386(4) -0.0790(3) 0.043(2) Uani 1 1 d . U . . .
H12A H 0.197109 0.375537 -0.094681 0.051 Uiso 1 1 calc R U . . .
H12B H 0.097203 0.341175 -0.101031 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0027(6) 0.2968(4) 0.0023(3) 0.056(3) Uani 1 1 d . U . . .
H13A H -0.030306 0.298015 0.042207 0.084 Uiso 1 1 calc R U . . .
H13B H -0.045367 0.310082 -0.021257 0.084 Uiso 1 1 calc R U . . .
H13C H 0.022598 0.254445 -0.001202 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0605(6) 0.4061(4) -0.0137(3) 0.054(3) Uani 1 1 d . U . . .
H14A H 0.026512 0.407882 0.025956 0.081 Uiso 1 1 calc R U . . .
H14B H 0.119288 0.435740 -0.027097 0.081 Uiso 1 1 calc R U . . .
H14C H 0.011757 0.416425 -0.037450 0.081 Uiso 1 1 calc R U . . .
C15 C 0.7859(5) 0.2403(3) -0.0801(3) 0.0288(16) Uani 1 1 d . U . . .
H15A H 0.754773 0.200354 -0.063882 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8761(6) 0.2451(4) -0.1247(3) 0.0373(19) Uani 1 1 d . U . . .
H16 H 0.905421 0.208726 -0.136375 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9223(5) 0.3026(3) -0.1515(3) 0.0304(17) Uani 1 1 d . U . . .
H17 H 0.981402 0.306043 -0.182484 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8786(5) 0.3570(3) -0.1314(3) 0.0318(17) Uani 1 1 d . U . . .
C19 C 0.7903(5) 0.3473(3) -0.0846(3) 0.0229(15) Uani 1 1 d . U . . .
C20 C 0.7424(5) 0.4017(3) -0.0620(3) 0.0255(15) Uani 1 1 d . U . . .
C21 C 0.7906(6) 0.4618(3) -0.0845(3) 0.0313(17) Uani 1 1 d . U . . .
C22 C 0.7450(6) 0.5118(3) -0.0586(3) 0.0345(18) Uani 1 1 d . U . . .
H22 H 0.774608 0.552492 -0.072302 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6570(6) 0.5013(3) -0.0131(3) 0.0387(19) Uani 1 1 d . U . . .
H23 H 0.626612 0.534279 0.004329 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6138(5) 0.4390(3) 0.0063(3) 0.0298(17) Uani 1 1 d . U . . .
H24 H 0.553818 0.431777 0.036770 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9255(6) 0.4198(4) -0.1543(3) 0.0358(18) Uani 1 1 d . U . . .
H25 H 0.986147 0.425436 -0.184369 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8833(6) 0.4706(3) -0.1330(3) 0.0358(18) Uani 1 1 d . U . . .
H26 H 0.913212 0.510847 -0.149227 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7428(5) 0.3190(4) 0.0932(3) 0.0344(18) Uani 1 1 d . U . . .
H27 H 0.734197 0.361800 0.081246 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8010(5) 0.3018(4) 0.1344(3) 0.0396(18) Uani 1 1 d . U . . .
H28 H 0.829577 0.332198 0.149583 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8150(5) 0.2388(4) 0.1518(3) 0.0388(18) Uani 1 1 d . U . . .
H29 H 0.854123 0.226184 0.178852 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7705(5) 0.1930(4) 0.1290(3) 0.0375(18) Uani 1 1 d . U . . .
C31 C 0.7095(5) 0.2144(4) 0.0881(3) 0.0341(17) Uani 1 1 d . U . . .
C32 C 0.6573(5) 0.1715(4) 0.0650(3) 0.0347(17) Uani 1 1 d . U . . .
C33 C 0.6714(6) 0.1073(4) 0.0809(3) 0.0440(19) Uani 1 1 d . U . . .
C34 C 0.6167(7) 0.0664(4) 0.0580(4) 0.056(2) Uani 1 1 d . U . . .
H34 H 0.623672 0.022984 0.066852 0.068 Uiso 1 1 calc R U . . .
C35 C 0.5524(7) 0.0909(4) 0.0221(4) 0.058(2) Uani 1 1 d . U . . .
H35 H 0.515703 0.064696 0.006528 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5448(6) 0.1568(4) 0.0103(3) 0.042(2) Uani 1 1 d . U . . .
H36 H 0.500985 0.173398 -0.013148 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7811(6) 0.1263(4) 0.1423(3) 0.047(2) Uani 1 1 d . U . . .
H37 H 0.822901 0.110670 0.167266 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7347(6) 0.0864(4) 0.1211(3) 0.047(2) Uani 1 1 d . U . . .
H38 H 0.742752 0.043344 0.132117 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0688(6) 0.1727(4) 0.1032(4) 0.062(3) Uani 1 1 d . U . . .
H39A H 0.083041 0.128721 0.104597 0.093 Uiso 1 1 calc R U . . .
H39B H 0.054381 0.181836 0.141700 0.093 Uiso 1 1 calc R U . . .
H39C H 0.009195 0.182254 0.087284 0.093 Uiso 1 1 calc R U . . .
C40 C 0.4617(6) 0.3306(3) 0.5216(3) 0.0318(17) Uani 1 1 d . U . . .
C41 C 0.3653(5) 0.3043(3) 0.5087(3) 0.0236(15) Uani 1 1 d . U . . .
C42 C 0.2625(5) 0.2998(3) 0.5428(3) 0.0234(15) Uani 1 1 d . U . . .
C43 C 0.1838(5) 0.2731(3) 0.5233(3) 0.0265(16) Uani 1 1 d . U . . .
H43 H 0.115581 0.268853 0.546523 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2042(5) 0.2530(3) 0.4712(3) 0.0324(17) Uani 1 1 d . U . . .
H44 H 0.150602 0.235609 0.459145 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3067(5) 0.2589(3) 0.4363(3) 0.0290(17) Uani 1 1 d . U . . .
C46 C 0.3861(5) 0.2845(3) 0.4539(3) 0.0314(17) Uani 1 1 d . U . . .
H46 H 0.453816 0.288852 0.430061 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1452(5) 0.3325(3) 0.6241(3) 0.0253(16) Uani 1 1 d . U . . .
C48 C 0.1342(6) 0.3497(3) 0.6845(3) 0.0315(17) Uani 1 1 d . U . . .
C49 C 0.2136(6) 0.3686(4) 0.7572(3) 0.046(2) Uani 1 1 d . U . . .
H49A H 0.185014 0.332253 0.787032 0.056 Uiso 1 1 calc R U . . .
H49B H 0.165686 0.402690 0.762323 0.056 Uiso 1 1 calc R U . . .
C50 C 0.3203(6) 0.3887(4) 0.7640(3) 0.047(2) Uani 1 1 d . U . . .
H50A H 0.312593 0.397361 0.802794 0.057 Uiso 1 1 calc R U . . .
H50B H 0.345879 0.427317 0.736401 0.057 Uiso 1 1 calc R U . . .
C51 C 0.4002(6) 0.3376(4) 0.7538(3) 0.052(2) Uani 1 1 d . U . . .
H51A H 0.453955 0.342914 0.773976 0.063 Uiso 1 1 calc R U . . .
H51B H 0.365225 0.296688 0.770800 0.063 Uiso 1 1 calc R U . . .
C52 C 0.5139(6) 0.2793(3) 0.6876(3) 0.045(2) Uani 1 1 d . U . . .
H52A H 0.467153 0.242757 0.701829 0.067 Uiso 1 1 calc R U . . .
H52B H 0.550027 0.279557 0.647854 0.067 Uiso 1 1 calc R U . . .
H52C H 0.563950 0.278146 0.710720 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5273(5) 0.3942(4) 0.6687(3) 0.045(2) Uani 1 1 d . U . . .
H53A H 0.561083 0.394879 0.628560 0.068 Uiso 1 1 calc R U . . .
H53B H 0.489584 0.432139 0.672290 0.068 Uiso 1 1 calc R U . . .
H53C H 0.579119 0.391484 0.690846 0.068 Uiso 1 1 calc R U . . .
C54 C -0.2261(5) 0.4312(3) 0.7494(3) 0.0298(17) Uani 1 1 d . U . . .
H54 H -0.187708 0.468385 0.730558 0.036 Uiso 1 1 calc R U . . .
C55 C -0.3157(6) 0.4341(4) 0.7939(3) 0.0360(18) Uani 1 1 d . U . . .
H55 H -0.338118 0.472884 0.803007 0.043 Uiso 1 1 calc R U . . .
C56 C -0.3707(5) 0.3788(3) 0.8244(3) 0.0301(17) Uani 1 1 d . U . . .
H56 H -0.430020 0.380133 0.854340 0.036 Uiso 1 1 calc R U . . .
C57 C -0.3357(5) 0.3195(3) 0.8093(3) 0.0259(16) Uani 1 1 d . U . . .
C58 C -0.2458(5) 0.3225(3) 0.7628(3) 0.0245(15) Uani 1 1 d . U . . .
C59 C -0.2088(5) 0.2642(3) 0.7449(3) 0.0261(15) Uani 1 1 d . U . . .
C60 C -0.2609(5) 0.2059(3) 0.7754(3) 0.0267(16) Uani 1 1 d . U . . .
C61 C -0.2150(6) 0.1499(4) 0.7560(3) 0.0388(18) Uani 1 1 d . U . . .
H61 H -0.245619 0.110193 0.773585 0.047 Uiso 1 1 calc R U . . .
C62 C -0.1266(6) 0.1560(3) 0.7118(3) 0.0382(19) Uani 1 1 d . U . . .
H62 H -0.095251 0.120085 0.700338 0.046 Uiso 1 1 calc R U . . .
C63 C -0.0831(6) 0.2148(4) 0.6839(3) 0.0373(18) Uani 1 1 d . U . . .
H63 H -0.024711 0.217254 0.652664 0.045 Uiso 1 1 calc R U . . .
C64 C -0.3871(6) 0.2595(4) 0.8382(3) 0.0372(18) Uani 1 1 d . U . . .
H64 H -0.446544 0.257706 0.868727 0.045 Uiso 1 1 calc R U . . .
C65 C -0.3505(6) 0.2071(4) 0.8215(3) 0.0335(17) Uani 1 1 d . U . . .
H65 H -0.385253 0.169015 0.841082 0.040 Uiso 1 1 calc R U . . .
C66 C -0.2153(6) 0.3387(4) 0.5906(3) 0.041(2) Uani 1 1 d . U . . .
H66 H -0.221200 0.296699 0.609274 0.050 Uiso 1 1 calc R U . . .
C67 C -0.2708(6) 0.3576(4) 0.5476(3) 0.054(2) Uani 1 1 d . U . . .
H67 H -0.312867 0.328489 0.538490 0.065 Uiso 1 1 calc R U . . .
C68 C -0.2624(7) 0.4181(5) 0.5201(4) 0.058(2) Uani 1 1 d . U . . .
H68 H -0.299229 0.430536 0.491834 0.070 Uiso 1 1 calc R U . . .
C69 C -0.2018(7) 0.4609(4) 0.5326(3) 0.051(2) Uani 1 1 d . U . . .
C70 C -0.1464(6) 0.4403(4) 0.5766(3) 0.0416(19) Uani 1 1 d . U . . .
C71 C -0.0761(6) 0.4828(4) 0.5894(3) 0.045(2) Uani 1 1 d . U . . .
C72 C -0.0604(7) 0.5450(4) 0.5582(3) 0.048(2) Uani 1 1 d . U . . .
C73 C 0.0117(7) 0.5810(4) 0.5730(4) 0.060(3) Uani 1 1 d . U . . .
H73 H 0.024061 0.622785 0.553948 0.072 Uiso 1 1 calc R U . . .
C74 C 0.0672(7) 0.5590(4) 0.6147(4) 0.056(2) Uani 1 1 d . U . . .
H74 H 0.117012 0.584082 0.622726 0.067 Uiso 1 1 calc R U . . .
C75 C 0.0423(6) 0.4959(4) 0.6437(3) 0.045(2) Uani 1 1 d . U . . .
H75 H 0.076190 0.479479 0.672448 0.054 Uiso 1 1 calc R U . . .
C76 C -0.1863(7) 0.5263(5) 0.5044(4) 0.066(3) Uani 1 1 d . U . . .
H76 H -0.225732 0.542228 0.478247 0.080 Uiso 1 1 calc R U . . .
C77 C -0.1145(8) 0.5659(4) 0.5152(4) 0.064(3) Uani 1 1 d . U . . .
H77 H -0.101785 0.606817 0.493878 0.077 Uiso 1 1 calc R U . . .
C78 C 0.4343(6) 0.4807(5) 0.5572(4) 0.131(4) Uani 1 1 d D U . . .
H78A H 0.423614 0.524997 0.546825 0.196 Uiso 1 1 calc DR U . . .
H78B H 0.497022 0.475082 0.570795 0.196 Uiso 1 1 calc R U . . .
H78C H 0.441023 0.461339 0.523727 0.196 Uiso 1 1 calc R U . . .
C79 C 1.1972(5) 0.0186(3) 0.1838(3) 0.0214(15) Uani 1 1 d . U . . .
C80 C 1.1016(5) -0.0040(3) 0.1684(3) 0.0220(15) Uani 1 1 d . U . . .
C81 C 0.9979(5) -0.0038(3) 0.2013(3) 0.0211(15) Uani 1 1 d . U . . .
C82 C 0.9187(5) -0.0246(3) 0.1795(3) 0.0307(17) Uani 1 1 d . U . . .
H82 H 0.849276 -0.023163 0.199946 0.037 Uiso 1 1 calc R U . . .
C83 C 0.9408(5) -0.0480(3) 0.1272(3) 0.0300(17) Uani 1 1 d . U . . .
H83 H 0.886673 -0.062650 0.113845 0.036 Uiso 1 1 calc R U . . .
C84 C 1.0421(6) -0.0489(3) 0.0965(3) 0.0334(18) Uani 1 1 d . U . . .
C85 C 1.1224(5) -0.0260(3) 0.1166(3) 0.0264(16) Uani 1 1 d . U . . .
H85 H 1.191334 -0.025573 0.094755 0.032 Uiso 1 1 calc R U . . .
C86 C 0.8825(5) 0.0303(3) 0.2830(3) 0.0216(15) Uani 1 1 d . U . . .
C87 C 0.8715(5) 0.0428(3) 0.3443(3) 0.0283(17) Uani 1 1 d . U . . .
C88 C 0.9541(5) 0.0566(3) 0.4189(3) 0.0325(18) Uani 1 1 d . U . . .
H88A H 0.918496 0.020811 0.447310 0.039 Uiso 1 1 calc R U . . .
H88B H 0.912899 0.093431 0.424625 0.039 Uiso 1 1 calc R U . . .
C89 C 1.0613(5) 0.0674(3) 0.4285(3) 0.0328(18) Uani 1 1 d . U . . .
H89A H 1.053321 0.073701 0.468097 0.039 Uiso 1 1 calc R U . . .
H89B H 1.093865 0.105690 0.402584 0.039 Uiso 1 1 calc R U . . .
C90 C 1.1327(5) 0.0128(3) 0.4181(3) 0.0339(18) Uani 1 1 d . U . . .
H90A H 1.185983 0.013165 0.439559 0.041 Uiso 1 1 calc R U . . .
H90B H 1.091759 -0.026568 0.433025 0.041 Uiso 1 1 calc R U . . .
C91 C 1.2410(6) -0.0439(3) 0.3498(3) 0.041(2) Uani 1 1 d . U . . .
H91A H 1.191110 -0.079032 0.362156 0.062 Uiso 1 1 calc R U . . .
H91B H 1.278123 -0.042649 0.310057 0.062 Uiso 1 1 calc R U . . .
H91C H 1.289853 -0.048608 0.373862 0.062 Uiso 1 1 calc R U . . .
C92 C 1.2674(5) 0.0679(3) 0.3351(3) 0.0278(17) Uani 1 1 d . U . . .
H92A H 1.234505 0.107483 0.337686 0.042 Uiso 1 1 calc R U . . .
H92B H 1.315957 0.061917 0.359289 0.042 Uiso 1 1 calc R U . . .
H92C H 1.304227 0.067876 0.295484 0.042 Uiso 1 1 calc R U . . .
C93 C 0.5304(5) 0.0230(3) 0.2480(3) 0.0270(16) Uani 1 1 d . U . . .
H93 H 0.537435 -0.019780 0.261009 0.032 Uiso 1 1 calc R U . . .
C94 C 0.4732(5) 0.0407(4) 0.2068(3) 0.0348(17) Uani 1 1 d . U . . .
H94 H 0.444816 0.010022 0.191757 0.042 Uiso 1 1 calc R U . . .
C95 C 0.4586(5) 0.1021(4) 0.1885(3) 0.0337(17) Uani 1 1 d . U . . .
H95 H 0.419853 0.113690 0.161089 0.040 Uiso 1 1 calc R U . . .
C96 C 0.5018(6) 0.1490(4) 0.2107(3) 0.0384(18) Uani 1 1 d . U . . .
C97 C 0.5622(5) 0.1283(3) 0.2512(3) 0.0308(16) Uani 1 1 d . U . . .
C98 C 0.6137(6) 0.1732(4) 0.2741(3) 0.0363(17) Uani 1 1 d . U . . .
C99 C 0.6004(6) 0.2389(4) 0.2583(3) 0.0429(19) Uani 1 1 d . U . . .
C100 C 0.6503(6) 0.2808(4) 0.2834(4) 0.052(2) Uani 1 1 d . U . . .
H100 H 0.642291 0.324208 0.275163 0.063 Uiso 1 1 calc R U . . .
C101 C 0.7101(6) 0.2555(4) 0.3199(4) 0.054(2) Uani 1 1 d . U . . .
H101 H 0.742537 0.282683 0.336749 0.064 Uiso 1 1 calc R U . . .
C102 C 0.7252(6) 0.1911(4) 0.3333(3) 0.042(2) Uani 1 1 d . U . . .
H102 H 0.768787 0.176137 0.357458 0.051 Uiso 1 1 calc R U . . .
C103 C 0.4924(6) 0.2161(4) 0.1962(3) 0.0434(19) Uani 1 1 d . U . . .
H103 H 0.452757 0.231371 0.169984 0.052 Uiso 1 1 calc R U . . .
C104 C 0.5370(6) 0.2574(4) 0.2183(3) 0.0415(18) Uani 1 1 d . U . . .
H104 H 0.526618 0.300193 0.207337 0.050 Uiso 1 1 calc R U . . .
C105 C 0.4856(5) 0.0982(3) 0.4226(3) 0.0228(15) Uani 1 1 d . U . . .
H105 H 0.514358 0.138807 0.407481 0.027 Uiso 1 1 calc R U . . .
C106 C 0.3962(5) 0.0911(3) 0.4673(3) 0.0295(17) Uani 1 1 d . U . . .
H106 H 0.365899 0.126107 0.481307 0.035 Uiso 1 1 calc R U . . .
C107 C 0.3523(5) 0.0315(4) 0.4909(3) 0.0336(17) Uani 1 1 d . U . . .
H107 H 0.292904 0.025866 0.521709 0.040 Uiso 1 1 calc R U . . .
C108 C 0.3971(5) -0.0207(3) 0.4685(3) 0.0278(16) Uani 1 1 d . U . . .
C109 C 0.4889(5) -0.0081(3) 0.4225(3) 0.0233(15) Uani 1 1 d . U . . .
C110 C 0.5402(5) -0.0607(3) 0.3983(3) 0.0253(15) Uani 1 1 d . U . . .
C111 C 0.4963(6) -0.1234(3) 0.4208(3) 0.0318(17) Uani 1 1 d . U . . .
C112 C 0.5507(6) -0.1717(4) 0.3962(3) 0.0373(18) Uani 1 1 d . U . . .
H112 H 0.527169 -0.213661 0.409492 0.045 Uiso 1 1 calc R U . . .
C113 C 0.6402(6) -0.1559(4) 0.3518(3) 0.045(2) Uani 1 1 d . U . . .
H113 H 0.676558 -0.187604 0.334948 0.054 Uiso 1 1 calc R U . . .
C114 C 0.6774(6) -0.0930(4) 0.3316(3) 0.0366(18) Uani 1 1 d . U . . .
H114 H 0.737713 -0.083708 0.301525 0.044 Uiso 1 1 calc R U . . .
C115 C 0.3564(5) -0.0854(3) 0.4899(3) 0.0323(17) Uani 1 1 d . U . . .
H115 H 0.296451 -0.093858 0.520282 0.039 Uiso 1 1 calc R U . . .
C116 C 0.4031(6) -0.1325(4) 0.4669(3) 0.0354(18) Uani 1 1 d . U . . .
H116 H 0.374090 -0.173246 0.481240 0.043 Uiso 1 1 calc R U . . .
C117 C 1.1977(6) 0.1752(3) 0.2264(3) 0.045(2) Uani 1 1 d . U . . .
H11C H 1.180031 0.218779 0.222034 0.068 Uiso 1 1 calc R U . . .
H11D H 1.258261 0.169582 0.241993 0.068 Uiso 1 1 calc R U . . .
H11E H 1.212686 0.162616 0.189118 0.068 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 O1 1.931(4) . ?
Cu1 N2 1.963(5) . ?
Cu1 N1 2.001(5) . ?
Cu1 N3 2.082(5) . ?
Cu1 O5 2.332(5) . ?
Cu2 O6 1.913(4) . ?
Cu2 N9 1.939(5) . ?
Cu2 N8 2.000(5) . ?
Cu2 N10 2.088(5) . ?
Cu2 O10 2.419(5) . ?
Cu3 O11 1.926(4) . ?
Cu3 N16 1.949(5) . ?
Cu3 N15 2.011(5) . ?
Cu3 N17 2.084(5) . ?
Cu3 O15 2.367(5) . ?
Ni1 O4 2.047(4) . ?
Ni1 O3 2.057(4) . ?
Ni1 N7 2.070(6) . ?
Ni1 N6 2.074(5) . ?
Ni1 N4 2.097(5) . ?
Ni1 N5 2.102(6) . ?
Ni2 O9 2.047(4) . ?
Ni2 O8 2.062(4) . ?
Ni2 N13 2.064(5) . ?
Ni2 N14 2.082(6) . ?
Ni2 N12 2.084(6) . ?
Ni2 N11 2.098(5) . ?
Ni3 O14 2.058(4) . ?
Ni3 O13 2.076(4) . ?
Ni3 N18 2.084(5) . ?
Ni3 N21 2.096(6) . ?
Ni3 N19 2.100(6) . ?
Ni3 N20 2.118(5) . ?
Br1 C6 1.914(7) . ?
Br4 C45 1.921(7) . ?
Br3 C84 1.904(7) . ?
Cl1 O17 1.384(7) . ?
Cl1 O19 1.406(6) . ?
Cl1 O16 1.431(6) . ?
Cl1 O18 1.469(8) . ?
Cl2 O22 1.415(6) . ?
Cl2 O21 1.414(7) . ?
Cl2 O23 1.439(6) . ?
Cl2 O20 1.495(7) . ?
Cl3 O27 1.396(8) . ?
Cl3 O24 1.430(6) . ?
Cl3 O26 1.435(7) . ?
Cl3 O25 1.580(8) . ?
N1 C8 1.308(7) . ?
N1 C3 1.437(8) . ?
N2 C9 1.288(7) . ?
N2 C10 1.460(8) . ?
N3 C12 1.479(8) . ?
N3 C13 1.495(9) . ?
N3 C14 1.516(9) . ?
N4 C15 1.332(8) . ?
N4 C19 1.370(8) . ?
N5 C24 1.317(8) . ?
N5 C20 1.375(8) . ?
N6 C27 1.319(9) . ?
N6 C31 1.390(8) . ?
N7 C36 1.315(9) . ?
N7 C32 1.348(8) . ?
N8 C47 1.316(8) . ?
N8 C42 1.424(8) . ?
N9 C48 1.299(8) . ?
N9 C49 1.486(8) . ?
N10 C53 1.503(9) . ?
N10 C51 1.496(8) . ?
N10 C52 1.502(8) . ?
N11 C54 1.347(8) . ?
N11 C58 1.347(8) . ?
N12 C59 1.363(8) . ?
N12 C63 1.369(8) . ?
N13 C66 1.331(9) . ?
N13 C70 1.369(9) . ?
N14 C75 1.354(10) . ?
N14 C71 1.361(9) . ?
N15 C86 1.316(7) . ?
N15 C81 1.419(7) . ?
N16 C87 1.321(8) . ?
N16 C88 1.470(7) . ?
N17 C91 1.476(8) . ?
N17 C92 1.497(8) . ?
N17 C90 1.505(8) . ?
N18 C93 1.339(8) . ?
N18 C97 1.376(8) . ?
N19 C98 1.368(8) . ?
N19 C102 1.376(9) . ?
N20 C105 1.317(7) . ?
N20 C109 1.375(8) . ?
N21 C114 1.328(8) . ?
N21 C110 1.349(8) . ?
O1 C1 1.290(7) . ?
O2 C1 1.250(8) . ?
O3 C8 1.277(7) . ?
O4 C9 1.291(7) . ?
O5 C39 1.420(8) . ?
O5 H5 0.8200 . ?
O6 C40 1.305(7) . ?
O7 C40 1.237(8) . ?
O8 C47 1.258(7) . ?
O9 C48 1.257(7) . ?
O10 C78 1.401(6) . ?
O10 H10 0.8200 . ?
O11 C79 1.293(7) . ?
O12 C79 1.249(7) . ?
O13 C86 1.276(7) . ?
O14 C87 1.273(7) . ?
O15 C117 1.405(7) . ?
O15 H15 0.8200 . ?
C1 C2 1.530(9) . ?
C2 C7 1.394(8) . ?
C2 C3 1.432(8) . ?
C3 C4 1.401(9) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.377(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.498(8) . ?
C10 C11 1.528(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.535(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.384(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.360(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.415(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(9) . ?
C18 C25 1.447(9) . ?
C19 C20 1.457(9) . ?
C20 C21 1.402(9) . ?
C21 C22 1.402(9) . ?
C21 C26 1.457(9) . ?
C22 C23 1.375(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.352(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.396(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.408(10) . ?
C29 H29 0.9300 . ?
C30 C37 1.428(10) . ?
C30 C31 1.433(9) . ?
C31 C32 1.420(10) . ?
C32 C33 1.390(9) . ?
C33 C34 1.408(11) . ?
C33 C38 1.439(10) . ?
C34 C35 1.390(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.404(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.303(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.515(9) . ?
C41 C42 1.395(8) . ?
C41 C46 1.426(9) . ?
C42 C43 1.405(9) . ?
C43 C44 1.369(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.398(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.375(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.542(9) . ?
C49 C50 1.528(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.528(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.396(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.386(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.434(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.411(9) . ?
C57 C64 1.438(9) . ?
C58 C59 1.444(9) . ?
C59 C60 1.422(9) . ?
C60 C65 1.415(9) . ?
C60 C61 1.448(9) . ?
C61 C62 1.361(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.378(9) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.315(9) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.409(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.342(10) . ?
C67 H67 0.9300 . ?
C68 C69 1.346(12) . ?
C68 H68 0.9300 . ?
C69 C76 1.442(11) . ?
C69 C70 1.435(10) . ?
C70 C71 1.431(11) . ?
C71 C72 1.401(10) . ?
C72 C73 1.381(12) . ?
C72 C77 1.405(11) . ?
C73 C74 1.397(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.412(10) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C77 1.379(12) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.503(9) . ?
C80 C85 1.384(8) . ?
C80 C81 1.402(8) . ?
C81 C82 1.388(9) . ?
C82 C83 1.407(9) . ?
C82 H82 0.9300 . ?
C83 C84 1.360(9) . ?
C83 H83 0.9300 . ?
C84 C85 1.394(9) . ?
C85 H85 0.9300 . ?
C86 C87 1.526(9) . ?
C88 C89 1.511(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.520(9) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.388(8) . ?
C93 H93 0.9300 . ?
C94 C95 1.344(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.408(10) . ?
C95 H95 0.9300 . ?
C96 C97 1.416(9) . ?
C96 C103 1.437(10) . ?
C97 C98 1.445(10) . ?
C98 C99 1.420(9) . ?
C99 C100 1.421(11) . ?
C99 C104 1.426(10) . ?
C100 C101 1.361(10) . ?
C100 H100 0.9300 . ?
C101 C102 1.392(9) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C104 1.326(10) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C106 1.376(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.375(9) . ?
C106 H106 0.9300 . ?
C107 C108 1.402(9) . ?
C107 H107 0.9300 . ?
C108 C109 1.415(9) . ?
C108 C115 1.454(9) . ?
C109 C110 1.455(9) . ?
C110 C111 1.430(9) . ?
C111 C112 1.400(9) . ?
C111 C116 1.427(9) . ?
C112 C113 1.381(10) . ?
C112 H112 0.9300 . ?
C113 C114 1.403(10) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C116 1.321(9) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 H11C 0.9600 . ?
C117 H11D 0.9600 . ?
C117 H11E 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
O1 Cu1 N2 176.6(2) . . ?
O1 Cu1 N1 93.0(2) . . ?
N2 Cu1 N1 83.6(2) . . ?
O1 Cu1 N3 88.1(2) . . ?
N2 Cu1 N3 95.3(2) . . ?
N1 Cu1 N3 160.5(2) . . ?
O1 Cu1 O5 89.51(19) . . ?
N2 Cu1 O5 90.7(2) . . ?
N1 Cu1 O5 100.17(19) . . ?
N3 Cu1 O5 99.3(2) . . ?
O6 Cu2 N9 175.1(2) . . ?
O6 Cu2 N8 92.3(2) . . ?
N9 Cu2 N8 83.6(2) . . ?
O6 Cu2 N10 88.5(2) . . ?
N9 Cu2 N10 96.1(2) . . ?
N8 Cu2 N10 165.4(2) . . ?
O6 Cu2 O10 89.8(2) . . ?
N9 Cu2 O10 87.8(2) . . ?
N8 Cu2 O10 93.5(2) . . ?
N10 Cu2 O10 101.0(2) . . ?
O11 Cu3 N16 175.52(19) . . ?
O11 Cu3 N15 92.1(2) . . ?
N16 Cu3 N15 84.3(2) . . ?
O11 Cu3 N17 88.22(19) . . ?
N16 Cu3 N17 96.0(2) . . ?
N15 Cu3 N17 164.7(2) . . ?
O11 Cu3 O15 87.09(18) . . ?
N16 Cu3 O15 90.67(19) . . ?
N15 Cu3 O15 95.92(19) . . ?
N17 Cu3 O15 99.4(2) . . ?
O4 Ni1 O3 80.31(17) . . ?
O4 Ni1 N7 91.0(2) . . ?
O3 Ni1 N7 97.21(19) . . ?
O4 Ni1 N6 167.0(2) . . ?
O3 Ni1 N6 90.74(18) . . ?
N7 Ni1 N6 80.7(2) . . ?
O4 Ni1 N4 98.30(18) . . ?
O3 Ni1 N4 171.78(19) . . ?
N7 Ni1 N4 90.9(2) . . ?
N6 Ni1 N4 91.9(2) . . ?
O4 Ni1 N5 96.05(19) . . ?
O3 Ni1 N5 91.89(19) . . ?
N7 Ni1 N5 169.3(2) . . ?
N6 Ni1 N5 93.7(2) . . ?
N4 Ni1 N5 80.2(2) . . ?
O9 Ni2 O8 80.28(17) . . ?
O9 Ni2 N13 168.8(2) . . ?
O8 Ni2 N13 93.57(19) . . ?
O9 Ni2 N14 91.2(2) . . ?
O8 Ni2 N14 93.0(2) . . ?
N13 Ni2 N14 79.7(3) . . ?
O9 Ni2 N12 93.96(19) . . ?
O8 Ni2 N12 92.2(2) . . ?
N13 Ni2 N12 95.7(2) . . ?
N14 Ni2 N12 173.2(2) . . ?
O9 Ni2 N11 95.76(18) . . ?
O8 Ni2 N11 170.18(18) . . ?
N13 Ni2 N11 91.7(2) . . ?
N14 Ni2 N11 96.0(2) . . ?
N12 Ni2 N11 79.0(2) . . ?
O14 Ni3 O13 80.22(17) . . ?
O14 Ni3 N18 167.3(2) . . ?
O13 Ni3 N18 91.07(18) . . ?
O14 Ni3 N21 95.52(19) . . ?
O13 Ni3 N21 91.81(19) . . ?
N18 Ni3 N21 94.0(2) . . ?
O14 Ni3 N19 91.3(2) . . ?
O13 Ni3 N19 97.69(19) . . ?
N18 Ni3 N19 80.6(2) . . ?
N21 Ni3 N19 169.2(2) . . ?
O14 Ni3 N20 98.36(18) . . ?
O13 Ni3 N20 171.38(19) . . ?
N18 Ni3 N20 91.60(19) . . ?
N21 Ni3 N20 79.8(2) . . ?
N19 Ni3 N20 90.8(2) . . ?
O17 Cl1 O19 114.8(5) . . ?
O17 Cl1 O16 113.9(5) . . ?
O19 Cl1 O16 113.4(4) . . ?
O17 Cl1 O18 104.6(5) . . ?
O19 Cl1 O18 103.8(5) . . ?
O16 Cl1 O18 104.7(4) . . ?
O22 Cl2 O21 109.1(5) . . ?
O22 Cl2 O23 111.9(4) . . ?
O21 Cl2 O23 111.6(5) . . ?
O22 Cl2 O20 109.4(5) . . ?
O21 Cl2 O20 105.4(5) . . ?
O23 Cl2 O20 109.2(4) . . ?
O27 Cl3 O24 109.7(5) . . ?
O27 Cl3 O26 110.4(5) . . ?
O24 Cl3 O26 112.9(5) . . ?
O27 Cl3 O25 111.7(5) . . ?
O24 Cl3 O25 105.6(4) . . ?
O26 Cl3 O25 106.5(5) . . ?
C8 N1 C3 122.6(5) . . ?
C8 N1 Cu1 111.5(4) . . ?
C3 N1 Cu1 125.9(4) . . ?
C9 N2 C10 119.1(6) . . ?
C9 N2 Cu1 112.4(4) . . ?
C10 N2 Cu1 128.5(4) . . ?
C12 N3 C13 110.2(6) . . ?
C12 N3 C14 108.3(6) . . ?
C13 N3 C14 106.5(6) . . ?
C12 N3 Cu1 113.9(4) . . ?
C13 N3 Cu1 110.0(4) . . ?
C14 N3 Cu1 107.7(4) . . ?
C15 N4 C19 115.9(6) . . ?
C15 N4 Ni1 130.7(5) . . ?
C19 N4 Ni1 113.4(4) . . ?
C24 N5 C20 118.1(6) . . ?
C24 N5 Ni1 129.4(5) . . ?
C20 N5 Ni1 112.4(4) . . ?
C27 N6 C31 118.7(6) . . ?
C27 N6 Ni1 130.5(5) . . ?
C31 N6 Ni1 110.8(5) . . ?
C36 N7 C32 117.0(6) . . ?
C36 N7 Ni1 129.7(5) . . ?
C32 N7 Ni1 112.9(5) . . ?
C47 N8 C42 121.8(6) . . ?
C47 N8 Cu2 111.4(4) . . ?
C42 N8 Cu2 126.4(4) . . ?
C48 N9 C49 114.6(6) . . ?
C48 N9 Cu2 115.0(5) . . ?
C49 N9 Cu2 130.2(5) . . ?
C53 N10 C51 108.7(6) . . ?
C53 N10 C52 108.2(6) . . ?
C51 N10 C52 108.4(6) . . ?
C53 N10 Cu2 109.4(4) . . ?
C51 N10 Cu2 113.2(4) . . ?
C52 N10 Cu2 108.9(4) . . ?
C54 N11 C58 118.4(6) . . ?
C54 N11 Ni2 128.2(5) . . ?
C58 N11 Ni2 113.4(4) . . ?
C59 N12 C63 116.4(6) . . ?
C59 N12 Ni2 114.2(4) . . ?
C63 N12 Ni2 129.4(5) . . ?
C66 N13 C70 117.7(6) . . ?
C66 N13 Ni2 129.5(5) . . ?
C70 N13 Ni2 112.9(5) . . ?
C75 N14 C71 117.2(7) . . ?
C75 N14 Ni2 128.6(5) . . ?
C71 N14 Ni2 114.0(6) . . ?
C86 N15 C81 123.0(5) . . ?
C86 N15 Cu3 110.9(4) . . ?
C81 N15 Cu3 126.0(4) . . ?
C87 N16 C88 116.9(5) . . ?
C87 N16 Cu3 113.5(4) . . ?
C88 N16 Cu3 129.6(4) . . ?
C91 N17 C92 106.7(5) . . ?
C91 N17 C90 107.8(5) . . ?
C92 N17 C90 109.3(5) . . ?
C91 N17 Cu3 110.3(4) . . ?
C92 N17 Cu3 108.8(4) . . ?
C90 N17 Cu3 113.7(4) . . ?
C93 N18 C97 118.2(6) . . ?
C93 N18 Ni3 129.5(5) . . ?
C97 N18 Ni3 112.3(5) . . ?
C98 N19 C102 118.9(6) . . ?
C98 N19 Ni3 112.0(5) . . ?
C102 N19 Ni3 128.8(5) . . ?
C105 N20 C109 116.6(6) . . ?
C105 N20 Ni3 131.7(5) . . ?
C109 N20 Ni3 111.6(4) . . ?
C114 N21 C110 118.7(6) . . ?
C114 N21 Ni3 127.3(5) . . ?
C110 N21 Ni3 113.9(4) . . ?
C1 O1 Cu1 127.5(4) . . ?
C8 O3 Ni1 114.0(4) . . ?
C9 O4 Ni1 112.5(4) . . ?
C39 O5 Cu1 134.2(5) . . ?
C39 O5 H5 109.5 . . ?
Cu1 O5 H5 116.3 . . ?
C40 O6 Cu2 129.5(4) . . ?
C47 O8 Ni2 114.3(4) . . ?
C48 O9 Ni2 112.4(4) . . ?
C78 O10 Cu2 119.5(6) . . ?
C78 O10 H10 109.5 . . ?
Cu2 O10 H10 85.9 . . ?
C79 O11 Cu3 127.7(4) . . ?
C86 O13 Ni3 114.4(4) . . ?
C87 O14 Ni3 112.2(4) . . ?
C117 O15 Cu3 134.2(4) . . ?
C117 O15 H15 109.5 . . ?
Cu3 O15 H15 115.9 . . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 120.7(6) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 C1 115.7(6) . . ?
C3 C2 C1 124.6(6) . . ?
C4 C3 C2 117.3(6) . . ?
C4 C3 N1 122.0(6) . . ?
C2 C3 N1 120.5(6) . . ?
C5 C4 C3 123.6(6) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C4 C5 C6 116.5(6) . . ?
C4 C5 H5A 121.8 . . ?
C6 C5 H5A 121.8 . . ?
C7 C6 C5 123.2(6) . . ?
C7 C6 Br1 117.8(5) . . ?
C5 C6 Br1 119.0(5) . . ?
C6 C7 C2 119.5(6) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O3 C8 N1 129.6(6) . . ?
O3 C8 C9 115.5(5) . . ?
N1 C8 C9 115.0(5) . . ?
N2 C9 O4 125.2(6) . . ?
N2 C9 C8 117.3(6) . . ?
O4 C9 C8 117.5(5) . . ?
N2 C10 C11 112.0(6) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 110.1(6) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C11 113.5(6) . . ?
N3 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 123.6(7) . . ?
N4 C15 H15A 118.2 . . ?
C16 C15 H15A 118.2 . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.6(7) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 116.8(7) . . ?
C19 C18 C25 119.9(7) . . ?
C17 C18 C25 123.1(7) . . ?
N4 C19 C18 124.4(6) . . ?
N4 C19 C20 116.4(6) . . ?
C18 C19 C20 119.1(6) . . ?
N5 C20 C21 122.9(6) . . ?
N5 C20 C19 117.6(6) . . ?
C21 C20 C19 119.4(6) . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 C26 122.6(7) . . ?
C20 C21 C26 120.3(7) . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.1(7) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N5 C24 C23 123.3(7) . . ?
N5 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C26 C25 C18 121.6(7) . . ?
C26 C25 H25 119.2 . . ?
C18 C25 H25 119.2 . . ?
C25 C26 C21 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N6 C27 C28 124.4(7) . . ?
N6 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C29 C28 C27 118.2(7) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C28 C29 C30 120.5(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C37 126.2(7) . . ?
C29 C30 C31 117.9(7) . . ?
C37 C30 C31 115.9(8) . . ?
N6 C31 C30 120.2(7) . . ?
N6 C31 C32 118.0(6) . . ?
C30 C31 C32 121.8(7) . . ?
N7 C32 C33 125.0(8) . . ?
N7 C32 C31 116.9(6) . . ?
C33 C32 C31 118.1(7) . . ?
C32 C33 C34 116.3(8) . . ?
C32 C33 C38 119.6(9) . . ?
C34 C33 C38 124.1(8) . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 117.5(9) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
N7 C36 C35 124.3(8) . . ?
N7 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C38 C37 C30 122.9(8) . . ?
C38 C37 H37 118.6 . . ?
C30 C37 H37 118.6 . . ?
C37 C38 C33 121.5(8) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 O6 122.3(7) . . ?
O7 C40 C41 119.1(6) . . ?
O6 C40 C41 118.6(6) . . ?
C42 C41 C46 119.0(6) . . ?
C42 C41 C40 127.6(6) . . ?
C46 C41 C40 113.4(6) . . ?
C41 C42 C43 118.8(6) . . ?
C41 C42 N8 119.5(6) . . ?
C43 C42 N8 121.6(6) . . ?
C44 C43 C42 122.2(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 119.1(7) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 120.6(6) . . ?
C46 C45 Br4 119.0(5) . . ?
C44 C45 Br4 120.4(5) . . ?
C45 C46 C41 120.3(6) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O8 C47 N8 130.7(6) . . ?
O8 C47 C48 114.2(6) . . ?
N8 C47 C48 115.1(6) . . ?
O9 C48 N9 128.2(7) . . ?
O9 C48 C47 117.9(6) . . ?
N9 C48 C47 113.8(6) . . ?
N9 C49 C50 111.1(6) . . ?
N9 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
N9 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 111.6(7) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
N10 C51 C50 114.6(6) . . ?
N10 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
N10 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
N10 C52 H52A 109.5 . . ?
N10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53 H53A 109.5 . . ?
N10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N11 C54 C55 122.3(7) . . ?
N11 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C56 C55 C54 119.5(7) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 119.6(7) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 116.0(7) . . ?
C58 C57 C64 120.1(6) . . ?
C56 C57 C64 124.0(7) . . ?
N11 C58 C57 124.1(6) . . ?
N11 C58 C59 117.6(6) . . ?
C57 C58 C59 118.2(6) . . ?
N12 C59 C60 124.5(6) . . ?
N12 C59 C58 115.8(6) . . ?
C60 C59 C58 119.7(7) . . ?
C65 C60 C59 118.3(6) . . ?
C65 C60 C61 126.0(7) . . ?
C59 C60 C61 115.7(7) . . ?
C62 C61 C60 119.4(7) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 120.8(7) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
N12 C63 C62 123.2(7) . . ?
N12 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
C65 C64 C57 120.3(7) . . ?
C65 C64 H64 119.9 . . ?
C57 C64 H64 119.9 . . ?
C64 C65 C60 123.3(7) . . ?
C64 C65 H65 118.4 . . ?
C60 C65 H65 118.4 . . ?
N13 C66 C67 122.3(8) . . ?
N13 C66 H66 118.9 . . ?
C67 C66 H66 118.9 . . ?
C68 C67 C66 119.4(9) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C69 C68 C67 121.2(8) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C76 125.0(8) . . ?
C68 C69 C70 118.1(8) . . ?
C76 C69 C70 116.9(9) . . ?
N13 C70 C69 121.3(8) . . ?
N13 C70 C71 118.0(7) . . ?
C69 C70 C71 120.6(8) . . ?
N14 C71 C72 125.0(9) . . ?
N14 C71 C70 115.3(7) . . ?
C72 C71 C70 119.6(8) . . ?
C71 C72 C73 114.4(8) . . ?
C71 C72 C77 120.4(10) . . ?
C73 C72 C77 125.1(9) . . ?
C74 C73 C72 124.6(8) . . ?
C74 C73 H73 117.7 . . ?
C72 C73 H73 117.7 . . ?
C73 C74 C75 115.2(9) . . ?
C73 C74 H74 122.4 . . ?
C75 C74 H74 122.4 . . ?
N14 C75 C74 123.6(8) . . ?
N14 C75 H75 118.2 . . ?
C74 C75 H75 118.2 . . ?
C77 C76 C69 121.7(9) . . ?
C77 C76 H76 119.1 . . ?
C69 C76 H76 119.1 . . ?
C76 C77 C72 120.5(9) . . ?
C76 C77 H77 119.7 . . ?
C72 C77 H77 119.7 . . ?
O10 C78 H78A 109.5 . . ?
O10 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O10 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O12 C79 O11 120.7(6) . . ?
O12 C79 C80 119.3(6) . . ?
O11 C79 C80 119.9(6) . . ?
C85 C80 C81 119.8(6) . . ?
C85 C80 C79 114.4(6) . . ?
C81 C80 C79 125.8(6) . . ?
C80 C81 C82 118.0(6) . . ?
C80 C81 N15 120.0(6) . . ?
C82 C81 N15 122.0(6) . . ?
C83 C82 C81 121.7(6) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C84 C83 C82 119.4(7) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 119.8(6) . . ?
C83 C84 Br3 120.5(6) . . ?
C85 C84 Br3 119.8(5) . . ?
C80 C85 C84 121.3(6) . . ?
C80 C85 H85 119.4 . . ?
C84 C85 H85 119.4 . . ?
O13 C86 N15 130.3(6) . . ?
O13 C86 C87 113.9(6) . . ?
N15 C86 C87 115.8(5) . . ?
O14 C87 N16 126.2(6) . . ?
O14 C87 C86 118.9(6) . . ?
N16 C87 C86 114.9(6) . . ?
N16 C88 C89 111.9(5) . . ?
N16 C88 H88A 109.2 . . ?
C89 C88 H88A 109.2 . . ?
N16 C88 H88B 109.2 . . ?
C89 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 C90 112.7(6) . . ?
C88 C89 H89A 109.0 . . ?
C90 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
C90 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
N17 C90 C89 113.2(5) . . ?
N17 C90 H90A 108.9 . . ?
C89 C90 H90A 108.9 . . ?
N17 C90 H90B 108.9 . . ?
C89 C90 H90B 108.9 . . ?
H90A C90 H90B 107.8 . . ?
N17 C91 H91A 109.5 . . ?
N17 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N17 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N17 C92 H92A 109.5 . . ?
N17 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N17 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N18 C93 C94 122.4(7) . . ?
N18 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
C95 C94 C93 120.2(7) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C94 C95 C96 120.4(6) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C95 C96 C97 117.0(7) . . ?
C95 C96 C103 127.1(7) . . ?
C97 C96 C103 115.9(8) . . ?
N18 C97 C96 121.8(7) . . ?
N18 C97 C98 117.3(6) . . ?
C96 C97 C98 120.8(7) . . ?
N19 C98 C99 122.3(8) . . ?
N19 C98 C97 117.4(6) . . ?
C99 C98 C97 120.3(7) . . ?
C98 C99 C100 118.0(7) . . ?
C98 C99 C104 116.8(8) . . ?
C100 C99 C104 125.2(8) . . ?
C101 C100 C99 117.9(8) . . ?
C101 C100 H100 121.1 . . ?
C99 C100 H100 121.1 . . ?
C100 C101 C102 123.3(9) . . ?
C100 C101 H101 118.3 . . ?
C102 C101 H101 118.3 . . ?
C101 C102 N19 119.6(7) . . ?
C101 C102 H102 120.2 . . ?
N19 C102 H102 120.2 . . ?
C104 C103 C96 123.6(7) . . ?
C104 C103 H103 118.2 . . ?
C96 C103 H103 118.2 . . ?
C103 C104 C99 122.6(7) . . ?
C103 C104 H104 118.7 . . ?
C99 C104 H104 118.7 . . ?
N20 C105 C106 124.7(7) . . ?
N20 C105 H105 117.6 . . ?
C106 C105 H105 117.6 . . ?
C107 C106 C105 118.9(6) . . ?
C107 C106 H106 120.5 . . ?
C105 C106 H106 120.5 . . ?
C106 C107 C108 120.1(7) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C109 116.3(7) . . ?
C107 C108 C115 124.4(7) . . ?
C109 C108 C115 119.3(6) . . ?
N20 C109 C108 123.3(6) . . ?
N20 C109 C110 117.9(6) . . ?
C108 C109 C110 118.8(6) . . ?
N21 C110 C111 123.8(6) . . ?
N21 C110 C109 116.7(6) . . ?
C111 C110 C109 119.5(6) . . ?
C112 C111 C110 116.5(7) . . ?
C112 C111 C116 124.8(7) . . ?
C110 C111 C116 118.7(7) . . ?
C113 C112 C111 118.5(7) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C112 C113 C114 121.5(7) . . ?
C112 C113 H113 119.2 . . ?
C114 C113 H113 119.2 . . ?
N21 C114 C113 120.9(7) . . ?
N21 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C116 C115 C108 121.1(7) . . ?
C116 C115 H115 119.4 . . ?
C108 C115 H115 119.4 . . ?
C115 C116 C111 122.5(7) . . ?
C115 C116 H116 118.7 . . ?
C111 C116 H116 118.7 . . ?
O15 C117 H11C 109.5 . . ?
O15 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
O15 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -148.3(5) . . . . ?
Cu1 O1 C1 C2 36.2(9) . . . . ?
O2 C1 C2 C7 -20.2(9) . . . . ?
O1 C1 C2 C7 155.4(6) . . . . ?
O2 C1 C2 C3 159.8(6) . . . . ?
O1 C1 C2 C3 -24.5(10) . . . . ?
C7 C2 C3 C4 -5.6(9) . . . . ?
C1 C2 C3 C4 174.3(6) . . . . ?
C7 C2 C3 N1 179.9(6) . . . . ?
C1 C2 C3 N1 -0.1(9) . . . . ?
C8 N1 C3 C4 19.4(9) . . . . ?
Cu1 N1 C3 C4 -162.6(5) . . . . ?
C8 N1 C3 C2 -166.5(6) . . . . ?
Cu1 N1 C3 C2 11.5(8) . . . . ?
C2 C3 C4 C5 6.5(9) . . . . ?
N1 C3 C4 C5 -179.1(6) . . . . ?
C3 C4 C5 C6 -4.1(10) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C4 C5 C6 Br1 179.0(5) . . . . ?
C5 C6 C7 C2 -0.1(10) . . . . ?
Br1 C6 C7 C2 -178.5(5) . . . . ?
C3 C2 C7 C6 2.6(9) . . . . ?
C1 C2 C7 C6 -177.3(6) . . . . ?
Ni1 O3 C8 N1 -178.6(5) . . . . ?
Ni1 O3 C8 C9 2.4(7) . . . . ?
C3 N1 C8 O3 5.3(10) . . . . ?
Cu1 N1 C8 O3 -173.0(6) . . . . ?
C3 N1 C8 C9 -175.7(5) . . . . ?
Cu1 N1 C8 C9 6.0(7) . . . . ?
C10 N2 C9 O4 3.1(10) . . . . ?
Cu1 N2 C9 O4 -179.6(5) . . . . ?
C10 N2 C9 C8 -176.4(6) . . . . ?
Cu1 N2 C9 C8 1.0(7) . . . . ?
Ni1 O4 C9 N2 -174.3(5) . . . . ?
Ni1 O4 C9 C8 5.2(7) . . . . ?
O3 C8 C9 N2 174.2(6) . . . . ?
N1 C8 C9 N2 -4.9(9) . . . . ?
O3 C8 C9 O4 -5.3(9) . . . . ?
N1 C8 C9 O4 175.6(5) . . . . ?
C9 N2 C10 C11 172.1(6) . . . . ?
Cu1 N2 C10 C11 -4.8(9) . . . . ?
N2 C10 C11 C12 56.9(8) . . . . ?
C13 N3 C12 C11 -76.4(7) . . . . ?
C14 N3 C12 C11 167.4(6) . . . . ?
Cu1 N3 C12 C11 47.7(8) . . . . ?
C10 C11 C12 N3 -84.5(8) . . . . ?
C19 N4 C15 C16 0.0(9) . . . . ?
Ni1 N4 C15 C16 -177.3(5) . . . . ?
N4 C15 C16 C17 -2.7(10) . . . . ?
C15 C16 C17 C18 2.5(10) . . . . ?
C16 C17 C18 C19 0.3(10) . . . . ?
C16 C17 C18 C25 175.8(6) . . . . ?
C15 N4 C19 C18 3.0(9) . . . . ?
Ni1 N4 C19 C18 -179.3(5) . . . . ?
C15 N4 C19 C20 -179.8(5) . . . . ?
Ni1 N4 C19 C20 -2.0(7) . . . . ?
C17 C18 C19 N4 -3.1(10) . . . . ?
C25 C18 C19 N4 -178.8(6) . . . . ?
C17 C18 C19 C20 179.7(6) . . . . ?
C25 C18 C19 C20 4.0(9) . . . . ?
C24 N5 C20 C21 0.4(9) . . . . ?
Ni1 N5 C20 C21 -176.1(5) . . . . ?
C24 N5 C20 C19 176.4(6) . . . . ?
Ni1 N5 C20 C19 -0.1(7) . . . . ?
N4 C19 C20 N5 1.5(8) . . . . ?
C18 C19 C20 N5 178.9(6) . . . . ?
N4 C19 C20 C21 177.6(6) . . . . ?
C18 C19 C20 C21 -5.0(9) . . . . ?
N5 C20 C21 C22 -0.1(10) . . . . ?
C19 C20 C21 C22 -176.0(6) . . . . ?
N5 C20 C21 C26 -179.5(6) . . . . ?
C19 C20 C21 C26 4.6(9) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C26 C21 C22 C23 179.5(6) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C20 N5 C24 C23 -0.8(10) . . . . ?
Ni1 N5 C24 C23 175.2(5) . . . . ?
C22 C23 C24 N5 0.7(10) . . . . ?
C19 C18 C25 C26 -2.8(10) . . . . ?
C17 C18 C25 C26 -178.2(6) . . . . ?
C18 C25 C26 C21 2.3(10) . . . . ?
C22 C21 C26 C25 177.4(6) . . . . ?
C20 C21 C26 C25 -3.3(10) . . . . ?
C31 N6 C27 C28 1.3(10) . . . . ?
Ni1 N6 C27 C28 179.5(5) . . . . ?
N6 C27 C28 C29 0.6(11) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C28 C29 C30 C37 178.4(6) . . . . ?
C28 C29 C30 C31 -1.0(10) . . . . ?
C27 N6 C31 C30 -3.0(9) . . . . ?
Ni1 N6 C31 C30 178.5(5) . . . . ?
C27 N6 C31 C32 176.6(6) . . . . ?
Ni1 N6 C31 C32 -1.9(7) . . . . ?
C29 C30 C31 N6 2.8(9) . . . . ?
C37 C30 C31 N6 -176.6(6) . . . . ?
C29 C30 C31 C32 -176.8(6) . . . . ?
C37 C30 C31 C32 3.8(10) . . . . ?
C36 N7 C32 C33 0.4(10) . . . . ?
Ni1 N7 C32 C33 -173.0(5) . . . . ?
C36 N7 C32 C31 -178.1(6) . . . . ?
Ni1 N7 C32 C31 8.5(7) . . . . ?
N6 C31 C32 N7 -4.5(9) . . . . ?
C30 C31 C32 N7 175.1(6) . . . . ?
N6 C31 C32 C33 177.0(6) . . . . ?
C30 C31 C32 C33 -3.4(10) . . . . ?
N7 C32 C33 C34 0.4(10) . . . . ?
C31 C32 C33 C34 178.8(7) . . . . ?
N7 C32 C33 C38 -176.4(6) . . . . ?
C31 C32 C33 C38 2.1(10) . . . . ?
C32 C33 C34 C35 -0.5(11) . . . . ?
C38 C33 C34 C35 176.1(7) . . . . ?
C33 C34 C35 C36 -0.1(11) . . . . ?
C32 N7 C36 C35 -1.1(10) . . . . ?
Ni1 N7 C36 C35 171.0(5) . . . . ?
C34 C35 C36 N7 1.0(11) . . . . ?
C29 C30 C37 C38 177.6(7) . . . . ?
C31 C30 C37 C38 -3.0(10) . . . . ?
C30 C37 C38 C33 1.9(12) . . . . ?
C32 C33 C38 C37 -1.3(11) . . . . ?
C34 C33 C38 C37 -177.8(8) . . . . ?
Cu2 O6 C40 O7 150.2(5) . . . . ?
Cu2 O6 C40 C41 -31.0(9) . . . . ?
O7 C40 C41 C42 -157.6(7) . . . . ?
O6 C40 C41 C42 23.5(10) . . . . ?
O7 C40 C41 C46 20.3(9) . . . . ?
O6 C40 C41 C46 -158.6(6) . . . . ?
C46 C41 C42 C43 3.0(9) . . . . ?
C40 C41 C42 C43 -179.2(6) . . . . ?
C46 C41 C42 N8 -180.0(6) . . . . ?
C40 C41 C42 N8 -2.1(10) . . . . ?
C47 N8 C42 C41 161.5(6) . . . . ?
Cu2 N8 C42 C41 -11.3(8) . . . . ?
C47 N8 C42 C43 -21.6(9) . . . . ?
Cu2 N8 C42 C43 165.7(5) . . . . ?
C41 C42 C43 C44 -1.9(10) . . . . ?
N8 C42 C43 C44 -178.9(6) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C43 C44 C45 C46 0.0(10) . . . . ?
C43 C44 C45 Br4 -178.0(5) . . . . ?
C44 C45 C46 C41 1.1(10) . . . . ?
Br4 C45 C46 C41 179.2(5) . . . . ?
C42 C41 C46 C45 -2.7(10) . . . . ?
C40 C41 C46 C45 179.2(6) . . . . ?
Ni2 O8 C47 N8 -176.4(6) . . . . ?
Ni2 O8 C47 C48 2.4(7) . . . . ?
C42 N8 C47 O8 -4.3(11) . . . . ?
Cu2 N8 C47 O8 169.4(6) . . . . ?
C42 N8 C47 C48 176.8(5) . . . . ?
Cu2 N8 C47 C48 -9.5(7) . . . . ?
Ni2 O9 C48 N9 170.7(6) . . . . ?
Ni2 O9 C48 C47 -10.0(7) . . . . ?
C49 N9 C48 O9 -0.4(11) . . . . ?
Cu2 N9 C48 O9 -176.3(6) . . . . ?
C49 N9 C48 C47 -179.7(6) . . . . ?
Cu2 N9 C48 C47 4.4(8) . . . . ?
O8 C47 C48 O9 5.3(9) . . . . ?
N8 C47 C48 O9 -175.6(6) . . . . ?
O8 C47 C48 N9 -175.3(6) . . . . ?
N8 C47 C48 N9 3.7(9) . . . . ?
C48 N9 C49 C50 -164.3(6) . . . . ?
Cu2 N9 C49 C50 10.9(10) . . . . ?
N9 C49 C50 C51 -56.7(8) . . . . ?
C53 N10 C51 C50 72.0(8) . . . . ?
C52 N10 C51 C50 -170.6(6) . . . . ?
Cu2 N10 C51 C50 -49.7(8) . . . . ?
C49 C50 C51 N10 82.8(9) . . . . ?
C58 N11 C54 C55 -4.1(10) . . . . ?
Ni2 N11 C54 C55 177.4(5) . . . . ?
N11 C54 C55 C56 3.2(10) . . . . ?
C54 C55 C56 C57 -0.7(10) . . . . ?
C55 C56 C57 C58 -0.7(9) . . . . ?
C55 C56 C57 C64 180.0(6) . . . . ?
C54 N11 C58 C57 2.5(9) . . . . ?
Ni2 N11 C58 C57 -178.7(5) . . . . ?
C54 N11 C58 C59 -179.2(6) . . . . ?
Ni2 N11 C58 C59 -0.5(7) . . . . ?
C56 C57 C58 N11 -0.2(9) . . . . ?
C64 C57 C58 N11 179.2(6) . . . . ?
C56 C57 C58 C59 -178.4(5) . . . . ?
C64 C57 C58 C59 0.9(9) . . . . ?
C63 N12 C59 C60 -0.1(9) . . . . ?
Ni2 N12 C59 C60 -179.9(5) . . . . ?
C63 N12 C59 C58 177.6(5) . . . . ?
Ni2 N12 C59 C58 -2.2(7) . . . . ?
N11 C58 C59 N12 1.8(8) . . . . ?
C57 C58 C59 N12 -179.8(5) . . . . ?
N11 C58 C59 C60 179.6(5) . . . . ?
C57 C58 C59 C60 -2.0(9) . . . . ?
N12 C59 C60 C65 179.6(6) . . . . ?
C58 C59 C60 C65 2.1(9) . . . . ?
N12 C59 C60 C61 0.4(9) . . . . ?
C58 C59 C60 C61 -177.2(6) . . . . ?
C65 C60 C61 C62 -178.2(7) . . . . ?
C59 C60 C61 C62 1.0(10) . . . . ?
C60 C61 C62 C63 -2.7(11) . . . . ?
C59 N12 C63 C62 -1.7(10) . . . . ?
Ni2 N12 C63 C62 178.0(5) . . . . ?
C61 C62 C63 N12 3.1(11) . . . . ?
C58 C57 C64 C65 0.3(10) . . . . ?
C56 C57 C64 C65 179.5(6) . . . . ?
C57 C64 C65 C60 -0.2(11) . . . . ?
C59 C60 C65 C64 -0.9(10) . . . . ?
C61 C60 C65 C64 178.2(7) . . . . ?
C70 N13 C66 C67 -0.9(10) . . . . ?
Ni2 N13 C66 C67 -179.3(5) . . . . ?
N13 C66 C67 C68 0.4(11) . . . . ?
C66 C67 C68 C69 0.2(12) . . . . ?
C67 C68 C69 C76 178.6(7) . . . . ?
C67 C68 C69 C70 -0.3(12) . . . . ?
C66 N13 C70 C69 0.8(10) . . . . ?
Ni2 N13 C70 C69 179.4(5) . . . . ?
C66 N13 C70 C71 -175.9(6) . . . . ?
Ni2 N13 C70 C71 2.7(8) . . . . ?
C68 C69 C70 N13 -0.2(11) . . . . ?
C76 C69 C70 N13 -179.2(6) . . . . ?
C68 C69 C70 C71 176.4(7) . . . . ?
C76 C69 C70 C71 -2.5(10) . . . . ?
C75 N14 C71 C72 -2.0(10) . . . . ?
Ni2 N14 C71 C72 -177.1(6) . . . . ?
C75 N14 C71 C70 177.3(6) . . . . ?
Ni2 N14 C71 C70 2.2(8) . . . . ?
N13 C70 C71 N14 -3.3(10) . . . . ?
C69 C70 C71 N14 179.9(6) . . . . ?
N13 C70 C71 C72 176.0(6) . . . . ?
C69 C70 C71 C72 -0.7(11) . . . . ?
N14 C71 C72 C73 1.3(11) . . . . ?
C70 C71 C72 C73 -178.0(7) . . . . ?
N14 C71 C72 C77 -179.7(7) . . . . ?
C70 C71 C72 C77 1.0(11) . . . . ?
C71 C72 C73 C74 0.9(11) . . . . ?
C77 C72 C73 C74 -178.0(7) . . . . ?
C72 C73 C74 C75 -2.2(11) . . . . ?
C71 N14 C75 C74 0.5(11) . . . . ?
Ni2 N14 C75 C74 174.7(5) . . . . ?
C73 C74 C75 N14 1.4(11) . . . . ?
C68 C69 C76 C77 -173.1(8) . . . . ?
C70 C69 C76 C77 5.8(12) . . . . ?
C69 C76 C77 C72 -5.7(13) . . . . ?
C71 C72 C77 C76 2.2(12) . . . . ?
C73 C72 C77 C76 -179.0(8) . . . . ?
Cu3 O11 C79 O12 145.9(5) . . . . ?
Cu3 O11 C79 C80 -36.1(8) . . . . ?
O12 C79 C80 C85 26.7(9) . . . . ?
O11 C79 C80 C85 -151.3(6) . . . . ?
O12 C79 C80 C81 -152.8(6) . . . . ?
O11 C79 C80 C81 29.1(9) . . . . ?
C85 C80 C81 C82 -1.5(9) . . . . ?
C79 C80 C81 C82 178.0(6) . . . . ?
C85 C80 C81 N15 176.7(5) . . . . ?
C79 C80 C81 N15 -3.7(9) . . . . ?
C86 N15 C81 C80 164.6(6) . . . . ?
Cu3 N15 C81 C80 -12.8(8) . . . . ?
C86 N15 C81 C82 -17.2(9) . . . . ?
Cu3 N15 C81 C82 165.4(5) . . . . ?
C80 C81 C82 C83 2.7(9) . . . . ?
N15 C81 C82 C83 -175.6(6) . . . . ?
C81 C82 C83 C84 -1.5(10) . . . . ?
C82 C83 C84 C85 -0.9(10) . . . . ?
C82 C83 C84 Br3 179.9(5) . . . . ?
C81 C80 C85 C84 -0.8(10) . . . . ?
C79 C80 C85 C84 179.6(6) . . . . ?
C83 C84 C85 C80 2.0(10) . . . . ?
Br3 C84 C85 C80 -178.8(5) . . . . ?
Ni3 O13 C86 N15 173.9(6) . . . . ?
Ni3 O13 C86 C87 -5.0(7) . . . . ?
C81 N15 C86 O13 -5.7(11) . . . . ?
Cu3 N15 C86 O13 172.0(6) . . . . ?
C81 N15 C86 C87 173.1(5) . . . . ?
Cu3 N15 C86 C87 -9.1(7) . . . . ?
Ni3 O14 C87 N16 175.2(6) . . . . ?
Ni3 O14 C87 C86 -6.2(7) . . . . ?
C88 N16 C87 O14 -1.6(10) . . . . ?
Cu3 N16 C87 O14 177.0(5) . . . . ?
C88 N16 C87 C86 179.8(6) . . . . ?
Cu3 N16 C87 C86 -1.6(7) . . . . ?
O13 C86 C87 O14 7.8(9) . . . . ?
N15 C86 C87 O14 -171.2(5) . . . . ?
O13 C86 C87 N16 -173.4(6) . . . . ?
N15 C86 C87 N16 7.5(9) . . . . ?
C87 N16 C88 C89 -171.2(6) . . . . ?
Cu3 N16 C88 C89 10.5(9) . . . . ?
N16 C88 C89 C90 -56.7(8) . . . . ?
C91 N17 C90 C89 -172.7(6) . . . . ?
C92 N17 C90 C89 71.6(7) . . . . ?
Cu3 N17 C90 C89 -50.2(7) . . . . ?
C88 C89 C90 N17 82.4(8) . . . . ?
C97 N18 C93 C94 1.7(9) . . . . ?
Ni3 N18 C93 C94 -178.7(4) . . . . ?
N18 C93 C94 C95 -2.2(10) . . . . ?
C93 C94 C95 C96 0.4(10) . . . . ?
C94 C95 C96 C97 1.6(10) . . . . ?
C94 C95 C96 C103 -179.2(6) . . . . ?
C93 N18 C97 C96 0.4(9) . . . . ?
Ni3 N18 C97 C96 -179.2(5) . . . . ?
C93 N18 C97 C98 -178.6(6) . . . . ?
Ni3 N18 C97 C98 1.8(7) . . . . ?
C95 C96 C97 N18 -2.0(10) . . . . ?
C103 C96 C97 N18 178.6(6) . . . . ?
C95 C96 C97 C98 177.0(6) . . . . ?
C103 C96 C97 C98 -2.4(9) . . . . ?
C102 N19 C98 C99 0.6(10) . . . . ?
Ni3 N19 C98 C99 175.1(5) . . . . ?
C102 N19 C98 C97 -179.8(6) . . . . ?
Ni3 N19 C98 C97 -5.3(7) . . . . ?
N18 C97 C98 N19 2.5(9) . . . . ?
C96 C97 C98 N19 -176.6(6) . . . . ?
N18 C97 C98 C99 -178.0(6) . . . . ?
C96 C97 C98 C99 3.0(10) . . . . ?
N19 C98 C99 C100 -2.3(10) . . . . ?
C97 C98 C99 C100 178.2(7) . . . . ?
N19 C98 C99 C104 178.0(6) . . . . ?
C97 C98 C99 C104 -1.6(10) . . . . ?
C98 C99 C100 C101 1.7(11) . . . . ?
C104 C99 C100 C101 -178.6(7) . . . . ?
C99 C100 C101 C102 0.5(12) . . . . ?
C100 C101 C102 N19 -2.2(11) . . . . ?
C98 N19 C102 C101 1.6(10) . . . . ?
Ni3 N19 C102 C101 -171.8(5) . . . . ?
C95 C96 C103 C104 -178.8(7) . . . . ?
C97 C96 C103 C104 0.5(10) . . . . ?
C96 C103 C104 C99 0.9(12) . . . . ?
C98 C99 C104 C103 -0.3(11) . . . . ?
C100 C99 C104 C103 180.0(7) . . . . ?
C109 N20 C105 C106 0.6(9) . . . . ?
Ni3 N20 C105 C106 177.6(4) . . . . ?
N20 C105 C106 C107 0.5(10) . . . . ?
C105 C106 C107 C108 -1.6(10) . . . . ?
C106 C107 C108 C109 1.5(9) . . . . ?
C106 C107 C108 C115 -179.4(6) . . . . ?
C105 N20 C109 C108 -0.6(9) . . . . ?
Ni3 N20 C109 C108 -178.2(5) . . . . ?
C105 N20 C109 C110 -179.7(5) . . . . ?
Ni3 N20 C109 C110 2.6(7) . . . . ?
C107 C108 C109 N20 -0.4(9) . . . . ?
C115 C108 C109 N20 -179.5(5) . . . . ?
C107 C108 C109 C110 178.7(5) . . . . ?
C115 C108 C109 C110 -0.4(9) . . . . ?
C114 N21 C110 C111 -0.7(9) . . . . ?
Ni3 N21 C110 C111 177.5(5) . . . . ?
C114 N21 C110 C109 179.7(6) . . . . ?
Ni3 N21 C110 C109 -2.1(7) . . . . ?
N20 C109 C110 N21 -0.4(8) . . . . ?
C108 C109 C110 N21 -179.6(5) . . . . ?
N20 C109 C110 C111 180.0(5) . . . . ?
C108 C109 C110 C111 0.8(9) . . . . ?
N21 C110 C111 C112 1.5(9) . . . . ?
C109 C110 C111 C112 -178.9(6) . . . . ?
N21 C110 C111 C116 -179.9(6) . . . . ?
C109 C110 C111 C116 -0.3(9) . . . . ?
C110 C111 C112 C113 -1.4(10) . . . . ?
C116 C111 C112 C113 -179.9(6) . . . . ?
C111 C112 C113 C114 0.6(11) . . . . ?
C110 N21 C114 C113 -0.3(10) . . . . ?
Ni3 N21 C114 C113 -178.1(5) . . . . ?
C112 C113 C114 N21 0.3(11) . . . . ?
C107 C108 C115 C116 -179.6(6) . . . . ?
C109 C108 C115 C116 -0.5(10) . . . . ?
C108 C115 C116 C111 1.1(11) . . . . ?
C112 C111 C116 C115 177.8(7) . . . . ?
C110 C111 C116 C115 -0.7(10) . . . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.135



