# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_092616a_fai
_database_code_depnum_ccdc_archive 'CCDC 2041099'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;College of Chemistry and Environmental Engineering, Yangtze University, Hubei
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Cl2 Co N8 O12'
_chemical_formula_weight         1014.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7880(3)
_cell_length_b                   24.1051(6)
_cell_length_c                   21.9198(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.512(2)
_cell_angle_gamma                90
_cell_volume                     4641.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4266
_cell_measurement_theta_min      7.0740
_cell_measurement_theta_max      71.6150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             2116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.559
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1270
_diffrn_reflns_number            19202
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.035
_diffrn_reflns_theta_max         71.770
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8934
_reflns_number_gt                6994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0497P)²+1.0493P] 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         8934
_refine_ls_number_parameters     690
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.02473(5) 0.11809(2) 0.22619(2) 0.02304(10) Uani 1 1 d . . . . .
O1 O -0.0916(2) 0.18204(7) 0.16267(8) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.2701(2) 0.00605(9) 0.26135(10) 0.0403(5) Uani 1 1 d . . . . .
O3 O -0.25574(19) 0.12408(7) 0.27728(8) 0.0276(4) Uani 1 1 d . . . . .
O4 O 0.2359(2) 0.15365(8) 0.22102(9) 0.0333(4) Uani 1 1 d . . . . .
N1 N -0.0132(2) 0.18942(8) 0.27537(9) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.0577(2) 0.08826(9) 0.31505(9) 0.0223(4) Uani 1 1 d . . . . .
N3 N -0.1015(3) 0.27432(9) 0.14702(10) 0.0291(5) Uani 1 1 d . . . . .
H3A H -0.088137 0.307821 0.162190 0.035 Uiso 0.6 1 calc R U P A 1
H3B H -0.081919 0.307206 0.162792 0.035 Uiso 0.4 1 calc R U P B 2
N4 N 0.0585(3) -0.04472(9) 0.27251(11) 0.0334(5) Uani 1 1 d . . . . .
H4 H -0.030537 -0.047727 0.289678 0.040 Uiso 1 1 calc R U . . .
N5 N -0.1754(2) 0.05451(8) 0.19561(9) 0.0213(4) Uani 1 1 d . . . . .
N6 N 0.0968(2) 0.07638(9) 0.15761(9) 0.0232(4) Uani 1 1 d . . . . .
N7 N -0.4808(2) 0.08220(9) 0.29406(10) 0.0269(4) Uani 1 1 d . . . . .
H7 H -0.543480 0.055353 0.282946 0.032 Uiso 1 1 calc R U . . .
N8 N 0.4288(2) 0.16035(10) 0.15488(10) 0.0314(5) Uani 1 1 d . . . . .
H8 H 0.467700 0.146640 0.121509 0.038 Uiso 1 1 calc R U . . .
C1 C -0.0399(3) 0.23810(10) 0.24954(12) 0.0255(5) Uani 1 1 d . . . . .
C2 C -0.0339(3) 0.28687(11) 0.28437(14) 0.0352(6) Uani 1 1 d . . . . .
H2 H -0.050758 0.321987 0.265720 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0031(4) 0.28288(12) 0.34613(14) 0.0397(7) Uani 1 1 d . . . . .
H3 H 0.000901 0.315577 0.370322 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0227(3) 0.23073(12) 0.37395(13) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.0531(3) 0.22118(13) 0.43806(13) 0.0381(7) Uani 1 1 d . . . . .
H5 H 0.055471 0.251616 0.465599 0.046 Uiso 1 1 calc R U . . .
C6 C 0.0784(3) 0.16917(13) 0.45929(12) 0.0365(6) Uani 1 1 d . . . . .
H6 H 0.095207 0.163861 0.501877 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0806(3) 0.12195(12) 0.41988(11) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.1167(3) 0.06771(13) 0.43898(12) 0.0339(6) Uani 1 1 d . . . . .
H8A H 0.132998 0.059841 0.481112 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1284(3) 0.02630(12) 0.39660(12) 0.0332(6) Uani 1 1 d . . . . .
H9 H 0.154077 -0.010349 0.409055 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1020(3) 0.03848(11) 0.33456(11) 0.0252(5) Uani 1 1 d . . . . .
C11 C 0.0500(3) 0.12953(11) 0.35708(11) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.0174(3) 0.18458(11) 0.33509(11) 0.0238(5) Uani 1 1 d . . . . .
C13 C -0.0793(3) 0.23050(10) 0.18219(12) 0.0251(5) Uani 1 1 d . . . . .
C14 C -0.151(2) 0.2672(9) 0.0799(8) 0.029(2) Uani 0.6 1 d . U P C 1
H14A H -0.204729 0.231396 0.074663 0.035 Uiso 0.6 1 calc R U P C 1
H14B H -0.221798 0.297289 0.067925 0.035 Uiso 0.6 1 calc R U P C 1
C15 C -0.0143(19) 0.2683(7) 0.0388(11) 0.044(2) Uani 0.6 1 d . U P C 1
H15A H -0.049158 0.275869 -0.003757 0.053 Uiso 0.6 1 calc R U P C 1
H15B H 0.055307 0.298643 0.051790 0.053 Uiso 0.6 1 calc R U P C 1
C16 C 0.0691(11) 0.2144(4) 0.0412(5) 0.050(2) Uani 0.6 1 d . U P C 1
H16A H 0.001872 0.184039 0.026443 0.060 Uiso 0.6 1 calc R U P C 1
H16B H 0.102488 0.206064 0.083711 0.060 Uiso 0.6 1 calc R U P C 1
C17 C 0.2088(8) 0.2196(4) 0.0001(3) 0.080(2) Uani 0.6 1 d . U P C 1
H17A H 0.175443 0.232068 -0.040669 0.120 Uiso 0.6 1 calc R U P C 1
H17B H 0.258763 0.183395 -0.003043 0.120 Uiso 0.6 1 calc R U P C 1
H17C H 0.280547 0.246559 0.017905 0.120 Uiso 0.6 1 calc R U P C 1
C14A C -0.153(4) 0.2720(15) 0.0880(13) 0.035(4) Uani 0.4 1 d . U P C 2
H14C H -0.228818 0.301910 0.081917 0.042 Uiso 0.4 1 calc R U P C 2
H14D H -0.206997 0.236320 0.082227 0.042 Uiso 0.4 1 calc R U P C 2
C15A C -0.036(3) 0.2771(10) 0.0370(17) 0.042(3) Uani 0.4 1 d . U P C 2
H15C H 0.009548 0.314665 0.039869 0.050 Uiso 0.4 1 calc R U P C 2
H15D H -0.092397 0.275092 -0.002563 0.050 Uiso 0.4 1 calc R U P C 2
C16A C 0.0980(19) 0.2345(6) 0.0348(8) 0.056(3) Uani 0.4 1 d . U P C 2
H16C H 0.173414 0.248820 0.005917 0.067 Uiso 0.4 1 calc R U P C 2
H16D H 0.148483 0.233455 0.075666 0.067 Uiso 0.4 1 calc R U P C 2
C17A C 0.0608(14) 0.1781(5) 0.0173(5) 0.070(3) Uani 0.4 1 d . U P C 2
H17D H 0.011698 0.178051 -0.023382 0.106 Uiso 0.4 1 calc R U P C 2
H17E H -0.008641 0.162181 0.046825 0.106 Uiso 0.4 1 calc R U P C 2
H17F H 0.154207 0.155939 0.016556 0.106 Uiso 0.4 1 calc R U P C 2
C18 C 0.1481(3) -0.00228(11) 0.28610(11) 0.0263(5) Uani 1 1 d . . . . .
C19 C 0.1070(4) -0.08677(12) 0.22896(14) 0.0412(7) Uani 1 1 d . . . . .
H19A H 0.199767 -0.105336 0.245413 0.049 Uiso 1 1 calc R U . . .
H19B H 0.133270 -0.068345 0.190276 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0129(4) -0.12955(12) 0.21605(14) 0.0422(7) Uani 1 1 d . . . . .
H20A H -0.105311 -0.111397 0.198684 0.051 Uiso 1 1 calc R U . . .
H20B H -0.040289 -0.148012 0.254571 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0450(5) -0.17319(15) 0.17071(17) 0.0597(10) Uani 1 1 d . . . . .
H21A H 0.075138 -0.154244 0.132822 0.072 Uiso 1 1 calc R U . . .
H21B H 0.136579 -0.191468 0.188648 0.072 Uiso 1 1 calc R U . . .
C22 C -0.0704(6) -0.21601(18) 0.1552(2) 0.0804(14) Uani 1 1 d . . . . .
H22A H -0.024207 -0.244942 0.130284 0.121 Uiso 1 1 calc R U . . .
H22B H -0.155319 -0.198949 0.132203 0.121 Uiso 1 1 calc R U . . .
H22C H -0.107936 -0.232496 0.192777 0.121 Uiso 1 1 calc R U . . .
C23 C -0.3136(3) 0.04571(10) 0.21681(11) 0.0233(5) Uani 1 1 d . . . . .
C24 C -0.4078(3) 0.00324(11) 0.19420(12) 0.0288(5) Uani 1 1 d . . . . .
H24 H -0.505712 -0.002482 0.210436 0.035 Uiso 1 1 calc R U . . .
C25 C -0.3566(3) -0.03014(11) 0.14813(12) 0.0306(6) Uani 1 1 d . . . . .
H25 H -0.419985 -0.058770 0.131892 0.037 Uiso 1 1 calc R U . . .
C26 C -0.2106(3) -0.02183(10) 0.12510(11) 0.0253(5) Uani 1 1 d . . . . .
C27 C -0.1426(3) -0.05432(11) 0.07817(12) 0.0310(6) Uani 1 1 d . . . . .
H27 H -0.199330 -0.083718 0.059774 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0002(3) -0.04413(11) 0.05948(12) 0.0319(6) Uani 1 1 d . . . . .
H28 H 0.042355 -0.067053 0.029000 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0896(3) 0.00079(11) 0.08486(11) 0.0271(5) Uani 1 1 d . . . . .
C30 C 0.2378(3) 0.01442(11) 0.06812(12) 0.0316(6) Uani 1 1 d . . . . .
H30 H 0.287494 -0.006698 0.037944 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3104(3) 0.05845(11) 0.09563(12) 0.0303(6) Uani 1 1 d . . . . .
H31 H 0.410569 0.068215 0.084350 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2364(3) 0.08910(11) 0.14055(11) 0.0259(5) Uani 1 1 d . . . . .
C33 C 0.0247(3) 0.03340(10) 0.13048(11) 0.0232(5) Uani 1 1 d . . . . .
C34 C -0.1254(3) 0.02173(10) 0.15094(11) 0.0230(5) Uani 1 1 d . . . . .
C35 C -0.3502(3) 0.08702(10) 0.26626(11) 0.0226(5) Uani 1 1 d . . . . .
C36 C -0.5251(3) 0.11998(12) 0.34279(12) 0.0308(6) Uani 1 1 d . . . . .
H36A H -0.635075 0.128342 0.338021 0.037 Uiso 1 1 calc R U . . .
H36B H -0.468589 0.155270 0.338855 0.037 Uiso 1 1 calc R U . . .
C37 C -0.4936(3) 0.09587(13) 0.40616(12) 0.0351(6) Uani 1 1 d . . . . .
H37A H -0.547174 0.118660 0.436418 0.042 Uiso 1 1 calc R U . . .
H37B H -0.536478 0.057937 0.407591 0.042 Uiso 1 1 calc R U . . .
C38 C -0.3260(3) 0.09325(13) 0.42453(13) 0.0372(6) Uani 1 1 d . . . . .
H38A H -0.284490 0.131400 0.426807 0.045 Uiso 1 1 calc R U . . .
H38B H -0.270332 0.072923 0.392832 0.045 Uiso 1 1 calc R U . . .
C39 C -0.2994(4) 0.06465(17) 0.48585(15) 0.0521(9) Uani 1 1 d . . . . .
H39A H -0.333432 0.026004 0.482937 0.078 Uiso 1 1 calc R U . . .
H39B H -0.357030 0.083900 0.517143 0.078 Uiso 1 1 calc R U . . .
H39C H -0.190678 0.065653 0.496930 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3022(3) 0.13779(11) 0.17519(11) 0.0262(5) Uani 1 1 d . . . . .
C41 C 0.5070(3) 0.20663(13) 0.18487(14) 0.0373(6) Uani 1 1 d . . . . .
H41A H 0.617255 0.198338 0.187940 0.045 Uiso 1 1 calc R U . . .
H41B H 0.469419 0.210433 0.226845 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4840(3) 0.26132(12) 0.15138(14) 0.0371(6) Uani 1 1 d . . . . .
H42A H 0.563965 0.287606 0.165533 0.045 Uiso 1 1 calc R U . . .
H42B H 0.497651 0.254955 0.107238 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3300(4) 0.28787(14) 0.16003(16) 0.0466(8) Uani 1 1 d . . . . .
H43A H 0.316939 0.295406 0.203981 0.056 Uiso 1 1 calc R U . . .
H43B H 0.249412 0.261509 0.146647 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3105(5) 0.34156(16) 0.1247(2) 0.0631(11) Uani 1 1 d . . . . .
H44A H 0.309841 0.333662 0.080813 0.095 Uiso 1 1 calc R U . . .
H44B H 0.395039 0.366651 0.135084 0.095 Uiso 1 1 calc R U . . .
H44C H 0.214133 0.359086 0.135274 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.62311(8) 0.12412(3) 0.99920(3) 0.03361(15) Uani 1 1 d . . . . .
O5 O 0.5633(3) 0.16714(9) 1.03668(11) 0.0555(7) Uani 1 1 d . . . . .
O6 O 0.5045(4) 0.10107(16) 0.96374(16) 0.0971(12) Uani 1 1 d . . . . .
O7 O 0.6876(4) 0.08240(11) 1.03794(12) 0.0676(8) Uani 1 1 d . . . . .
O8 O 0.7331(4) 0.14695(15) 0.96099(15) 0.0900(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3206(8) 0.0697(3) 0.6422(2) 0.0446(13) Uani 0.55 1 d D U P D 1
O9 O 0.2416(16) 0.0245(5) 0.6684(5) 0.055(2) Uani 0.55 1 d D U P D 1
O10 O 0.3263(11) 0.1142(4) 0.6860(4) 0.075(3) Uani 0.55 1 d D U P D 1
O11 O 0.2794(14) 0.0925(3) 0.5856(3) 0.106(3) Uani 0.55 1 d D U P D 1
O12 O 0.4683(7) 0.0461(3) 0.6371(4) 0.090(2) Uani 0.55 1 d D U P D 1
Cl2A Cl 0.3103(8) 0.0763(4) 0.6397(3) 0.0444(17) Uani 0.45 1 d D U P E 2
O9A O 0.2251(18) 0.0326(7) 0.6648(8) 0.074(4) Uani 0.45 1 d D U P E 2
O10A O 0.3965(12) 0.1092(6) 0.6816(6) 0.075(3) Uani 0.45 1 d D U P E 2
O11A O 0.1833(12) 0.1044(4) 0.6142(6) 0.127(4) Uani 0.45 1 d D U P E 2
O12A O 0.4019(18) 0.0578(6) 0.5952(6) 0.158(5) Uani 0.45 1 d D U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.031(2) . ?
Co1 N6 2.120(2) . ?
Co1 N5 2.123(2) . ?
Co1 O1 2.1487(18) . ?
Co1 N2 2.182(2) . ?
Co1 O3 2.3486(18) . ?
O1 C13 1.248(3) . ?
O2 C18 1.230(3) . ?
O3 C35 1.239(3) . ?
O4 C40 1.235(3) . ?
N1 C1 1.321(3) . ?
N1 C12 1.335(3) . ?
N2 C10 1.329(3) . ?
N2 C11 1.359(3) . ?
N3 C13 1.319(3) . ?
N3 C14A 1.36(3) . ?
N3 C14 1.532(18) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C18 1.320(3) . ?
N4 C19 1.464(4) . ?
N4 H4 0.8800 . ?
N5 C23 1.328(3) . ?
N5 C34 1.341(3) . ?
N6 C32 1.328(3) . ?
N6 C33 1.345(3) . ?
N7 C35 1.318(3) . ?
N7 C36 1.464(3) . ?
N7 H7 0.8800 . ?
N8 C40 1.326(3) . ?
N8 C41 1.458(4) . ?
N8 H8 0.8800 . ?
C1 C2 1.402(4) . ?
C1 C13 1.519(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 C12 1.401(4) . ?
C4 C5 1.442(4) . ?
C5 C6 1.354(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(4) . ?
C7 C11 1.407(3) . ?
C8 C9 1.369(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(4) . ?
C9 H9 0.9500 . ?
C10 C18 1.510(4) . ?
C11 C12 1.438(4) . ?
C14 C15 1.52(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.492(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.547(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14A C15A 1.54(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.56(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.448(16) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C19 C20 1.495(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.543(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.480(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.399(3) . ?
C23 C35 1.513(3) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(4) . ?
C25 H25 0.9500 . ?
C26 C34 1.400(3) . ?
C26 C27 1.436(4) . ?
C27 C28 1.353(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.441(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(4) . ?
C29 C33 1.405(3) . ?
C30 C31 1.370(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(4) . ?
C31 H31 0.9500 . ?
C32 C40 1.505(4) . ?
C33 C34 1.432(3) . ?
C36 C37 1.524(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.520(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.514(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.516(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Cl1 O6 1.399(3) . ?
Cl1 O8 1.408(3) . ?
Cl1 O7 1.424(2) . ?
Cl1 O5 1.431(2) . ?
Cl2 O11 1.396(8) . ?
Cl2 O9 1.420(10) . ?
Cl2 O12 1.425(9) . ?
Cl2 O10 1.441(9) . ?
Cl2A O12A 1.356(10) . ?
Cl2A O11A 1.408(11) . ?
Cl2A O9A 1.412(11) . ?
Cl2A O10A 1.417(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 Co1 N6 139.37(8) . . ?
N1 Co1 N5 143.23(8) . . ?
N6 Co1 N5 75.84(8) . . ?
N1 Co1 O1 75.25(8) . . ?
N6 Co1 O1 90.86(7) . . ?
N5 Co1 O1 98.96(7) . . ?
N1 Co1 N2 78.14(8) . . ?
N6 Co1 N2 108.36(8) . . ?
N5 Co1 N2 103.51(8) . . ?
O1 Co1 N2 153.32(7) . . ?
N1 Co1 O3 74.13(7) . . ?
N6 Co1 O3 145.59(7) . . ?
N5 Co1 O3 69.82(7) . . ?
O1 Co1 O3 92.28(7) . . ?
N2 Co1 O3 82.28(7) . . ?
C13 O1 Co1 115.45(16) . . ?
C35 O3 Co1 116.49(16) . . ?
C1 N1 C12 121.8(2) . . ?
C1 N1 Co1 121.25(17) . . ?
C12 N1 Co1 116.92(17) . . ?
C10 N2 C11 117.5(2) . . ?
C10 N2 Co1 132.25(17) . . ?
C11 N2 Co1 110.04(16) . . ?
C13 N3 C14A 124.3(16) . . ?
C13 N3 C14 120.3(9) . . ?
C13 N3 H3A 119.9 . . ?
C14 N3 H3A 119.9 . . ?
C13 N3 H3B 117.9 . . ?
C14A N3 H3B 117.9 . . ?
C18 N4 C19 120.1(2) . . ?
C18 N4 H4 119.9 . . ?
C19 N4 H4 119.9 . . ?
C23 N5 C34 118.8(2) . . ?
C23 N5 Co1 124.98(16) . . ?
C34 N5 Co1 116.25(16) . . ?
C32 N6 C33 118.8(2) . . ?
C32 N6 Co1 125.21(17) . . ?
C33 N6 Co1 116.01(16) . . ?
C35 N7 C36 122.3(2) . . ?
C35 N7 H7 118.9 . . ?
C36 N7 H7 118.9 . . ?
C40 N8 C41 123.5(2) . . ?
C40 N8 H8 118.2 . . ?
C41 N8 H8 118.2 . . ?
N1 C1 C2 120.5(2) . . ?
N1 C1 C13 110.1(2) . . ?
C2 C1 C13 129.4(2) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C12 C4 C3 116.2(2) . . ?
C12 C4 C5 117.9(3) . . ?
C3 C4 C5 125.9(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C11 116.6(2) . . ?
C8 C7 C6 124.5(2) . . ?
C11 C7 C6 118.8(3) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.7(2) . . ?
N2 C10 C18 116.3(2) . . ?
C9 C10 C18 120.3(2) . . ?
N2 C11 C7 123.8(2) . . ?
N2 C11 C12 117.5(2) . . ?
C7 C11 C12 118.6(2) . . ?
N1 C12 C4 122.0(2) . . ?
N1 C12 C11 116.3(2) . . ?
C4 C12 C11 121.7(2) . . ?
O1 C13 N3 122.6(2) . . ?
O1 C13 C1 117.5(2) . . ?
N3 C13 C1 119.9(2) . . ?
C15 C14 N3 111.2(16) . . ?
C15 C14 H14A 109.4 . . ?
N3 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N3 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 110.9(15) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 107.8(10) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C14A C15A 118(3) . . ?
N3 C14A H14C 107.7 . . ?
C15A C14A H14C 107.7 . . ?
N3 C14A H14D 107.7 . . ?
C15A C14A H14D 107.7 . . ?
H14C C14A H14D 107.1 . . ?
C14A C15A C16A 119(2) . . ?
C14A C15A H15C 107.5 . . ?
C16A C15A H15C 107.5 . . ?
C14A C15A H15D 107.5 . . ?
C16A C15A H15D 107.5 . . ?
H15C C15A H15D 107.0 . . ?
C17A C16A C15A 117.4(18) . . ?
C17A C16A H16C 107.9 . . ?
C15A C16A H16C 107.9 . . ?
C17A C16A H16D 107.9 . . ?
C15A C16A H16D 107.9 . . ?
H16C C16A H16D 107.2 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O2 C18 N4 123.3(3) . . ?
O2 C18 C10 117.2(2) . . ?
N4 C18 C10 119.5(2) . . ?
N4 C19 C20 112.7(3) . . ?
N4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 110.5(3) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 112.9(4) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 122.0(2) . . ?
N5 C23 C35 111.1(2) . . ?
C24 C23 C35 126.9(2) . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C34 C26 C25 116.4(2) . . ?
C34 C26 C27 118.1(2) . . ?
C25 C26 C27 125.5(2) . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C33 116.9(2) . . ?
C30 C29 C28 125.2(2) . . ?
C33 C29 C28 117.9(2) . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N6 C32 C31 121.6(2) . . ?
N6 C32 C40 112.5(2) . . ?
C31 C32 C40 125.8(2) . . ?
N6 C33 C29 123.4(2) . . ?
N6 C33 C34 116.1(2) . . ?
C29 C33 C34 120.5(2) . . ?
N5 C34 C26 123.7(2) . . ?
N5 C34 C33 115.8(2) . . ?
C26 C34 C33 120.5(2) . . ?
O3 C35 N7 124.1(2) . . ?
O3 C35 C23 117.4(2) . . ?
N7 C35 C23 118.5(2) . . ?
N7 C36 C37 112.5(2) . . ?
N7 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N7 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 114.2(2) . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 112.2(3) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 N8 124.3(2) . . ?
O4 C40 C32 118.0(2) . . ?
N8 C40 C32 117.7(2) . . ?
N8 C41 C42 113.0(2) . . ?
N8 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N8 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C41 114.5(3) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 C44 112.7(3) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 Cl1 O8 109.7(2) . . ?
O6 Cl1 O7 109.2(2) . . ?
O8 Cl1 O7 111.23(19) . . ?
O6 Cl1 O5 109.1(2) . . ?
O8 Cl1 O5 109.07(19) . . ?
O7 Cl1 O5 108.39(15) . . ?
O11 Cl2 O9 122.9(8) . . ?
O11 Cl2 O12 107.7(7) . . ?
O9 Cl2 O12 100.4(9) . . ?
O11 Cl2 O10 107.6(8) . . ?
O9 Cl2 O10 108.1(8) . . ?
O12 Cl2 O10 109.5(7) . . ?
O12A Cl2A O11A 110.6(11) . . ?
O12A Cl2A O9A 111.4(11) . . ?
O11A Cl2A O9A 95.2(10) . . ?
O12A Cl2A O10A 109.4(9) . . ?
O11A Cl2A O10A 113.2(10) . . ?
O9A Cl2A O10A 116.4(12) . . ?

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
C12 N1 C1 C2 1.2(4) . . . . ?
Co1 N1 C1 C2 178.9(2) . . . . ?
C12 N1 C1 C13 -177.0(2) . . . . ?
Co1 N1 C1 C13 0.7(3) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C13 C1 C2 C3 176.4(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C12 1.0(4) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C12 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
C5 C6 C7 C8 175.3(3) . . . . ?
C5 C6 C7 C11 -2.3(4) . . . . ?
C11 C7 C8 C9 3.4(4) . . . . ?
C6 C7 C8 C9 -174.3(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C11 N2 C10 C9 5.3(4) . . . . ?
Co1 N2 C10 C9 -169.49(19) . . . . ?
C11 N2 C10 C18 -164.9(2) . . . . ?
Co1 N2 C10 C18 20.3(3) . . . . ?
C8 C9 C10 N2 -3.7(4) . . . . ?
C8 C9 C10 C18 166.1(2) . . . . ?
C10 N2 C11 C7 -2.5(4) . . . . ?
Co1 N2 C11 C7 173.42(19) . . . . ?
C10 N2 C11 C12 173.7(2) . . . . ?
Co1 N2 C11 C12 -10.4(3) . . . . ?
C8 C7 C11 N2 -1.8(4) . . . . ?
C6 C7 C11 N2 176.0(2) . . . . ?
C8 C7 C11 C12 -178.0(2) . . . . ?
C6 C7 C11 C12 -0.1(4) . . . . ?
C1 N1 C12 C4 0.2(4) . . . . ?
Co1 N1 C12 C4 -177.64(19) . . . . ?
C1 N1 C12 C11 -177.7(2) . . . . ?
Co1 N1 C12 C11 4.5(3) . . . . ?
C3 C4 C12 N1 -1.3(4) . . . . ?
C5 C4 C12 N1 178.5(2) . . . . ?
C3 C4 C12 C11 176.5(2) . . . . ?
C5 C4 C12 C11 -3.7(4) . . . . ?
N2 C11 C12 N1 4.6(3) . . . . ?
C7 C11 C12 N1 -178.9(2) . . . . ?
N2 C11 C12 C4 -173.2(2) . . . . ?
C7 C11 C12 C4 3.2(4) . . . . ?
Co1 O1 C13 N3 173.22(19) . . . . ?
Co1 O1 C13 C1 -7.9(3) . . . . ?
C14A N3 C13 O1 6.1(16) . . . . ?
C14 N3 C13 O1 2.5(9) . . . . ?
C14A N3 C13 C1 -172.7(16) . . . . ?
C14 N3 C13 C1 -176.4(9) . . . . ?
N1 C1 C13 O1 5.0(3) . . . . ?
C2 C1 C13 O1 -173.0(3) . . . . ?
N1 C1 C13 N3 -176.1(2) . . . . ?
C2 C1 C13 N3 5.9(4) . . . . ?
C13 N3 C14 C15 -95.2(14) . . . . ?
N3 C14 C15 C16 77(2) . . . . ?
C14 C15 C16 C17 -178.1(14) . . . . ?
C13 N3 C14A C15A -100(3) . . . . ?
N3 C14A C15A C16A 58(4) . . . . ?
C14A C15A C16A C17A 71(3) . . . . ?
C19 N4 C18 O2 4.1(4) . . . . ?
C19 N4 C18 C10 -175.5(2) . . . . ?
N2 C10 C18 O2 72.4(3) . . . . ?
C9 C10 C18 O2 -98.0(3) . . . . ?
N2 C10 C18 N4 -108.0(3) . . . . ?
C9 C10 C18 N4 81.6(3) . . . . ?
C18 N4 C19 C20 -176.2(2) . . . . ?
N4 C19 C20 C21 -179.2(3) . . . . ?
C19 C20 C21 C22 -178.8(3) . . . . ?
C34 N5 C23 C24 0.3(4) . . . . ?
Co1 N5 C23 C24 179.44(18) . . . . ?
C34 N5 C23 C35 -179.4(2) . . . . ?
Co1 N5 C23 C35 -0.2(3) . . . . ?
N5 C23 C24 C25 -0.7(4) . . . . ?
C35 C23 C24 C25 178.9(2) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C34 -0.9(4) . . . . ?
C24 C25 C26 C27 178.7(3) . . . . ?
C34 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C28 -178.7(3) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C27 C28 C29 C30 -179.8(3) . . . . ?
C27 C28 C29 C33 0.9(4) . . . . ?
C33 C29 C30 C31 -1.0(4) . . . . ?
C28 C29 C30 C31 179.7(2) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C33 N6 C32 C31 -0.7(4) . . . . ?
Co1 N6 C32 C31 178.43(18) . . . . ?
C33 N6 C32 C40 -179.7(2) . . . . ?
Co1 N6 C32 C40 -0.5(3) . . . . ?
C30 C31 C32 N6 0.4(4) . . . . ?
C30 C31 C32 C40 179.1(2) . . . . ?
C32 N6 C33 C29 0.2(4) . . . . ?
Co1 N6 C33 C29 -179.01(18) . . . . ?
C32 N6 C33 C34 179.9(2) . . . . ?
Co1 N6 C33 C34 0.6(3) . . . . ?
C30 C29 C33 N6 0.6(4) . . . . ?
C28 C29 C33 N6 180.0(2) . . . . ?
C30 C29 C33 C34 -179.0(2) . . . . ?
C28 C29 C33 C34 0.3(3) . . . . ?
C23 N5 C34 C26 -0.2(3) . . . . ?
Co1 N5 C34 C26 -179.42(18) . . . . ?
C23 N5 C34 C33 -179.7(2) . . . . ?
Co1 N5 C34 C33 1.1(3) . . . . ?
C25 C26 C34 N5 0.5(4) . . . . ?
C27 C26 C34 N5 -179.1(2) . . . . ?
C25 C26 C34 C33 180.0(2) . . . . ?
C27 C26 C34 C33 0.4(3) . . . . ?
N6 C33 C34 N5 -1.1(3) . . . . ?
C29 C33 C34 N5 178.5(2) . . . . ?
N6 C33 C34 C26 179.3(2) . . . . ?
C29 C33 C34 C26 -1.0(4) . . . . ?
Co1 O3 C35 N7 175.25(19) . . . . ?
Co1 O3 C35 C23 -6.1(3) . . . . ?
C36 N7 C35 O3 -1.9(4) . . . . ?
C36 N7 C35 C23 179.4(2) . . . . ?
N5 C23 C35 O3 4.4(3) . . . . ?
C24 C23 C35 O3 -175.3(2) . . . . ?
N5 C23 C35 N7 -176.9(2) . . . . ?
C24 C23 C35 N7 3.5(4) . . . . ?
C35 N7 C36 C37 -98.2(3) . . . . ?
N7 C36 C37 C38 71.8(3) . . . . ?
C36 C37 C38 C39 -175.4(3) . . . . ?
C41 N8 C40 O4 0.8(4) . . . . ?
C41 N8 C40 C32 -178.3(2) . . . . ?
N6 C32 C40 O4 12.6(3) . . . . ?
C31 C32 C40 O4 -166.3(3) . . . . ?
N6 C32 C40 N8 -168.3(2) . . . . ?
C31 C32 C40 N8 12.8(4) . . . . ?
C40 N8 C41 C42 -105.1(3) . . . . ?
N8 C41 C42 C43 76.6(3) . . . . ?
C41 C42 C43 C44 -178.6(3) . . . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_082421b_xj
_database_code_depnum_ccdc_archive 'CCDC 2041100'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;College of Chemistry and Environmental Engineering, Yangtze University
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 Cl2 Fe N20 O10'
_chemical_formula_weight         1127.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.9954(9)
_cell_length_b                   10.5941(5)
_cell_length_c                   16.1100(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.895(2)
_cell_angle_gamma                90
_cell_volume                     2726.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    6083
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.90

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.446
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22503
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5606
_reflns_number_gt                4085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0685P)²+2.6930P] 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         5606
_refine_ls_number_parameters     422
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.025
_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
Cl1_1 Cl 0.2493(5) 0.21095(14) 0.2510(5) 0.0449(4) Uani 0.5 1 d D U P A -1
O1_1 O 0.2052(6) 0.2942(8) 0.1958(6) 0.084(3) Uani 0.5 1 d D U P A -1
O2_1 O 0.2033(6) 0.1951(10) 0.3207(5) 0.134(4) Uani 0.5 1 d D U P A -1
O3_1 O 0.3239(6) 0.2669(11) 0.2751(8) 0.140(5) Uani 0.5 1 d D U P A -1
O4_1 O 0.2571(10) 0.0982(7) 0.2144(6) 0.195(6) Uani 0.5 1 d D U P A -1
Cl2_2 Cl 0.7605(3) 1.29411(15) 0.2619(3) 0.0455(8) Uani 0.5 1 d D U P B -1
O5_2 O 0.6837(7) 1.3534(19) 0.2714(8) 0.087(4) Uani 0.5 1 d D U P B -1
O6_2 O 0.7478(16) 1.1628(4) 0.2480(14) 0.0767(16) Uani 0.5 1 d D U P B -1
O7_2 O 0.8093(4) 1.3075(7) 0.3385(4) 0.103(2) Uani 0.5 1 d D U P B -1
O8_2 O 0.8065(9) 1.3461(18) 0.1999(8) 0.096(4) Uani 0.5 1 d D U P B -1
Fe1 Fe 0.250000 0.68901(5) 0.250000 0.02841(18) Uani 1 2 d S T P . .
N1 N 0.34272(15) 0.8338(2) 0.20923(16) 0.0347(6) Uani 1 1 d . . . . .
N2 N 0.41353(16) 0.8808(3) 0.24198(17) 0.0390(6) Uani 1 1 d . . . . .
N3 N 0.44317(15) 0.9524(2) 0.18299(16) 0.0356(6) Uani 1 1 d . . . . .
N4 N 0.39549(16) 0.9559(2) 0.11281(16) 0.0365(6) Uani 1 1 d . . . . .
N5 N 0.20722(14) 0.7693(2) 0.11849(14) 0.0297(5) Uani 1 1 d . . . . .
N6 N 0.12126(14) 0.6049(2) 0.19766(15) 0.0300(5) Uani 1 1 d . . . . .
N7 N 0.09850(17) 0.4297(3) 0.38693(16) 0.0416(6) Uani 1 1 d . . . . .
N8 N 0.16395(17) 0.4400(2) 0.44072(16) 0.0398(6) Uani 1 1 d . . . . .
N9 N 0.22523(16) 0.5102(3) 0.41545(16) 0.0391(6) Uani 1 1 d . . . . .
N10 N 0.19932(15) 0.5491(2) 0.34016(15) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.33307(18) 0.8804(3) 0.13197(18) 0.0322(6) Uani 1 1 d . . . . .
C2 C 0.25971(18) 0.8453(3) 0.07966(18) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.2457(2) 0.8824(3) -0.0021(2) 0.0434(8) Uani 1 1 d . . . . .
H3 H 0.283905 0.935232 -0.027885 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1745(2) 0.8400(4) -0.0449(2) 0.0476(8) Uani 1 1 d . . . . .
H4 H 0.163420 0.863531 -0.100676 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1196(2) 0.7628(3) -0.0054(2) 0.0422(8) Uani 1 1 d . . . . .
H5 H 0.070361 0.733876 -0.033548 0.051 Uiso 1 1 calc R U . . .
C6 C 0.13817(18) 0.7283(3) 0.07674(18) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.08633(18) 0.6408(3) 0.12422(18) 0.0314(6) Uani 1 1 d . . . . .
C8 C 0.00694(19) 0.5990(3) 0.0969(2) 0.0419(8) Uani 1 1 d . . . . .
H8 H -0.016899 0.625306 0.045192 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0361(2) 0.5184(3) 0.1469(2) 0.0452(8) Uani 1 1 d . . . . .
H9 H -0.089489 0.488744 0.129290 0.054 Uiso 1 1 calc R U . . .
C10 C -0.00053(19) 0.4816(3) 0.2228(2) 0.0414(8) Uani 1 1 d . . . . .
H10 H -0.028962 0.427289 0.257875 0.050 Uiso 1 1 calc R U . . .
C11 C 0.07826(18) 0.5270(3) 0.24550(19) 0.0327(7) Uani 1 1 d . . . . .
C12 C 0.12320(18) 0.4987(3) 0.32431(18) 0.0324(6) Uani 1 1 d . . . . .
C13 C 0.5233(2) 1.0248(3) 0.1976(2) 0.0434(8) Uani 0.5 1 d . U P C 1
C14 C 0.5156(10) 1.1072(13) 0.2732(7) 0.060(3) Uani 0.5 1 d . U P C 1
H14A H 0.565663 1.158221 0.281598 0.090 Uiso 0.5 1 calc R U P C 1
H14B H 0.508859 1.054504 0.321679 0.090 Uiso 0.5 1 calc R U P C 1
H14C H 0.467228 1.161960 0.265094 0.090 Uiso 0.5 1 calc R U P C 1
C15 C 0.5341(7) 1.1114(12) 0.1223(7) 0.078(3) Uani 0.5 1 d . U P C 1
H15A H 0.588693 1.151335 0.127115 0.117 Uiso 0.5 1 calc R U P C 1
H15B H 0.490882 1.175747 0.120564 0.117 Uiso 0.5 1 calc R U P C 1
H15C H 0.529507 1.061815 0.071635 0.117 Uiso 0.5 1 calc R U P C 1
C16 C 0.5916(9) 0.9348(14) 0.2087(8) 0.083(3) Uani 0.5 1 d . U P C 1
H16A H 0.642564 0.979168 0.225980 0.124 Uiso 0.5 1 calc R U P C 1
H16B H 0.599449 0.891468 0.156634 0.124 Uiso 0.5 1 calc R U P C 1
H16C H 0.578223 0.873765 0.250906 0.124 Uiso 0.5 1 calc R U P C 1
C13A C 0.5233(2) 1.0248(3) 0.1976(2) 0.0434(8) Uani 0.5 1 d . U P C 2
C14A C 0.5036(9) 1.1395(13) 0.2424(7) 0.062(3) Uani 0.5 1 d . U P C 2
H14D H 0.554860 1.184961 0.257045 0.092 Uiso 0.5 1 calc R U P C 2
H14E H 0.475829 1.117555 0.292594 0.092 Uiso 0.5 1 calc R U P C 2
H14F H 0.466921 1.192354 0.207471 0.092 Uiso 0.5 1 calc R U P C 2
C15A C 0.5589(7) 1.0459(10) 0.1137(7) 0.063(2) Uani 0.5 1 d . U P C 2
H15D H 0.612271 1.089171 0.120840 0.095 Uiso 0.5 1 calc R U P C 2
H15E H 0.520449 1.096974 0.079481 0.095 Uiso 0.5 1 calc R U P C 2
H15F H 0.567019 0.965194 0.086833 0.095 Uiso 0.5 1 calc R U P C 2
C16A C 0.5848(8) 0.9365(12) 0.2497(6) 0.062(3) Uani 0.5 1 d . U P C 2
H16D H 0.639687 0.975442 0.254886 0.093 Uiso 0.5 1 calc R U P C 2
H16E H 0.588871 0.855748 0.221795 0.093 Uiso 0.5 1 calc R U P C 2
H16F H 0.563798 0.923806 0.304480 0.093 Uiso 0.5 1 calc R U P C 2
C17 C 0.1679(3) 0.3750(4) 0.5234(2) 0.0579(10) Uani 1 1 d . . . . .
C18 C 0.1718(4) 0.2322(5) 0.5057(4) 0.1028(19) Uani 1 1 d . . . . .
H18A H 0.116929 0.202565 0.486239 0.154 Uiso 1 1 calc R U . . .
H18B H 0.189357 0.187829 0.556320 0.154 Uiso 1 1 calc R U . . .
H18C H 0.211688 0.216400 0.463502 0.154 Uiso 1 1 calc R U . . .
C19 C 0.0956(4) 0.4111(8) 0.5678(4) 0.159(4) Uani 1 1 d . . . . .
H19A H 0.096532 0.501561 0.577176 0.238 Uiso 1 1 calc R U . . .
H19B H 0.096495 0.367539 0.620763 0.238 Uiso 1 1 calc R U . . .
H19C H 0.045135 0.388582 0.535227 0.238 Uiso 1 1 calc R U . . .
C20 C 0.2527(3) 0.4047(6) 0.5672(3) 0.0885(16) Uani 1 1 d . . . . .
H20A H 0.297037 0.385813 0.530187 0.133 Uiso 1 1 calc R U . . .
H20B H 0.259919 0.353760 0.617032 0.133 Uiso 1 1 calc R U . . .
H20C H 0.254849 0.493416 0.582021 0.133 Uiso 1 1 calc R U . . .
O9 O 0.08473(18) 0.2518(3) 0.06598(18) 0.0652(8) Uani 1 1 d . . . . .
H9A H 0.121027 0.271000 0.102429 0.098 Uiso 1 1 calc R U . . .
C21 C 0.1000(3) 0.1306(5) 0.0373(3) 0.0773(13) Uani 1 1 d . . . . .
H21A H 0.056183 0.106676 -0.003491 0.116 Uiso 1 1 calc R U . . .
H21B H 0.100763 0.071829 0.083529 0.116 Uiso 1 1 calc R U . . .
H21C H 0.153682 0.128694 0.011915 0.116 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
Cl1_1 O4_1 1.340(7) . ?
Cl1_1 O3_1 1.371(9) . ?
Cl1_1 O2_1 1.383(10) . ?
Cl1_1 O1_1 1.414(7) . ?
Cl2_2 O8_2 1.385(10) . ?
Cl2_2 O5_2 1.395(8) . ?
Cl2_2 O6_2 1.422(5) . ?
Cl2_2 O7_2 1.432(7) . ?
Fe1 N1 2.254(2) 2 ?
Fe1 N1 2.254(2) . ?
Fe1 N10 2.254(2) 2 ?
Fe1 N10 2.254(2) . ?
Fe1 N5 2.353(2) . ?
Fe1 N5 2.353(2) 2 ?
Fe1 N6 2.360(2) . ?
Fe1 N6 2.360(2) 2 ?
N1 N2 1.323(3) . ?
N1 C1 1.341(4) . ?
N2 N3 1.322(3) . ?
N3 N4 1.332(4) . ?
N3 C13A 1.502(4) . ?
N3 C13 1.502(4) . ?
N4 C1 1.327(4) . ?
N5 C6 1.337(4) . ?
N5 C2 1.341(4) . ?
N6 C7 1.338(4) . ?
N6 C11 1.342(4) . ?
N7 C12 1.323(4) . ?
N7 N8 1.329(4) . ?
N8 N9 1.311(4) . ?
N8 C17 1.498(4) . ?
N9 N10 1.328(4) . ?
N10 C12 1.342(4) . ?
C1 C2 1.458(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.482(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.458(4) . ?
C13 C16 1.454(14) . ?
C13 C14 1.510(13) . ?
C13 C15 1.537(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C13A C14A 1.456(13) . ?
C13A C15A 1.510(11) . ?
C13A C16A 1.570(12) . ?
C14A H14D 0.9700 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C15A H15D 0.9700 . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C17 C19 1.442(6) . ?
C17 C20 1.529(6) . ?
C17 C18 1.541(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
O9 C21 1.390(5) . ?
O9 H9A 0.8300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?

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
O4_1 Cl1_1 O3_1 114.2(8) . . ?
O4_1 Cl1_1 O2_1 108.3(8) . . ?
O3_1 Cl1_1 O2_1 108.3(8) . . ?
O4_1 Cl1_1 O1_1 109.5(7) . . ?
O3_1 Cl1_1 O1_1 107.9(5) . . ?
O2_1 Cl1_1 O1_1 108.5(7) . . ?
O8_2 Cl2_2 O5_2 113.7(6) . . ?
O8_2 Cl2_2 O6_2 110.6(9) . . ?
O5_2 Cl2_2 O6_2 109.8(9) . . ?
O8_2 Cl2_2 O7_2 107.1(6) . . ?
O5_2 Cl2_2 O7_2 107.8(6) . . ?
O6_2 Cl2_2 O7_2 107.5(8) . . ?
N1 Fe1 N1 94.25(13) 2 . ?
N1 Fe1 N10 153.93(9) 2 2 ?
N1 Fe1 N10 89.79(9) . 2 ?
N1 Fe1 N10 89.79(9) 2 . ?
N1 Fe1 N10 153.93(9) . . ?
N10 Fe1 N10 97.79(13) 2 . ?
N1 Fe1 N5 81.40(9) 2 . ?
N1 Fe1 N5 69.96(9) . . ?
N10 Fe1 N5 75.84(9) 2 . ?
N10 Fe1 N5 136.08(9) . . ?
N1 Fe1 N5 69.96(9) 2 2 ?
N1 Fe1 N5 81.40(9) . 2 ?
N10 Fe1 N5 136.08(9) 2 2 ?
N10 Fe1 N5 75.84(9) . 2 ?
N5 Fe1 N5 137.59(12) . 2 ?
N1 Fe1 N6 77.64(9) 2 . ?
N1 Fe1 N6 136.70(9) . . ?
N10 Fe1 N6 81.79(8) 2 . ?
N10 Fe1 N6 69.29(9) . . ?
N5 Fe1 N6 66.79(8) . . ?
N5 Fe1 N6 131.85(8) 2 . ?
N1 Fe1 N6 136.70(9) 2 2 ?
N1 Fe1 N6 77.64(9) . 2 ?
N10 Fe1 N6 69.29(9) 2 2 ?
N10 Fe1 N6 81.79(8) . 2 ?
N5 Fe1 N6 131.85(8) . 2 ?
N5 Fe1 N6 66.79(8) 2 2 ?
N6 Fe1 N6 135.63(12) . 2 ?
N2 N1 C1 106.7(2) . . ?
N2 N1 Fe1 134.7(2) . . ?
C1 N1 Fe1 118.34(19) . . ?
N3 N2 N1 105.1(2) . . ?
N2 N3 N4 114.5(2) . . ?
N2 N3 C13A 121.0(3) . . ?
N4 N3 C13A 124.4(3) . . ?
N2 N3 C13 121.0(3) . . ?
N4 N3 C13 124.4(3) . . ?
C1 N4 N3 101.0(2) . . ?
C6 N5 C2 118.8(3) . . ?
C6 N5 Fe1 122.06(19) . . ?
C2 N5 Fe1 118.48(19) . . ?
C7 N6 C11 118.6(2) . . ?
C7 N6 Fe1 121.77(19) . . ?
C11 N6 Fe1 119.35(19) . . ?
C12 N7 N8 101.3(2) . . ?
N9 N8 N7 114.9(3) . . ?
N9 N8 C17 122.5(3) . . ?
N7 N8 C17 122.6(3) . . ?
N8 N9 N10 104.8(2) . . ?
N9 N10 C12 106.8(2) . . ?
N9 N10 Fe1 133.4(2) . . ?
C12 N10 Fe1 119.4(2) . . ?
N4 C1 N1 112.6(3) . . ?
N4 C1 C2 127.7(3) . . ?
N1 C1 C2 119.6(3) . . ?
N5 C2 C3 122.7(3) . . ?
N5 C2 C1 112.8(3) . . ?
C3 C2 C1 124.4(3) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N5 C6 C5 121.7(3) . . ?
N5 C6 C7 114.4(3) . . ?
C5 C6 C7 123.9(3) . . ?
N6 C7 C8 121.5(3) . . ?
N6 C7 C6 114.5(2) . . ?
C8 C7 C6 124.0(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
N6 C11 C10 123.3(3) . . ?
N6 C11 C12 112.4(2) . . ?
C10 C11 C12 124.2(3) . . ?
N7 C12 N10 112.2(3) . . ?
N7 C12 C11 128.6(3) . . ?
N10 C12 C11 119.1(3) . . ?
C16 C13 N3 108.3(7) . . ?
C16 C13 C14 111.8(8) . . ?
N3 C13 C14 108.5(6) . . ?
C16 C13 C15 112.0(8) . . ?
N3 C13 C15 108.1(5) . . ?
C14 C13 C15 108.0(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14A C13A N3 107.4(7) . . ?
C14A C13A C15A 114.9(7) . . ?
N3 C13A C15A 107.1(5) . . ?
C14A C13A C16A 112.2(7) . . ?
N3 C13A C16A 106.6(5) . . ?
C15A C13A C16A 108.2(6) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19 C17 N8 108.6(4) . . ?
C19 C17 C20 115.6(5) . . ?
N8 C17 C20 108.2(3) . . ?
C19 C17 C18 113.2(5) . . ?
N8 C17 C18 106.7(3) . . ?
C20 C17 C18 104.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O9 H9A 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 N1 N2 N3 -0.4(3) . . . . ?
Fe1 N1 N2 N3 173.0(2) . . . . ?
N1 N2 N3 N4 0.3(3) . . . . ?
N1 N2 N3 C13A 178.8(3) . . . . ?
N1 N2 N3 C13 178.8(3) . . . . ?
N2 N3 N4 C1 -0.1(3) . . . . ?
C13A N3 N4 C1 -178.5(3) . . . . ?
C13 N3 N4 C1 -178.5(3) . . . . ?
C12 N7 N8 N9 0.4(3) . . . . ?
C12 N7 N8 C17 -178.7(3) . . . . ?
N7 N8 N9 N10 -0.1(3) . . . . ?
C17 N8 N9 N10 179.1(3) . . . . ?
N8 N9 N10 C12 -0.3(3) . . . . ?
N8 N9 N10 Fe1 172.0(2) . . . . ?
N3 N4 C1 N1 -0.2(3) . . . . ?
N3 N4 C1 C2 -179.8(3) . . . . ?
N2 N1 C1 N4 0.4(3) . . . . ?
Fe1 N1 C1 N4 -174.29(19) . . . . ?
N2 N1 C1 C2 -179.9(3) . . . . ?
Fe1 N1 C1 C2 5.4(4) . . . . ?
C6 N5 C2 C3 -0.5(4) . . . . ?
Fe1 N5 C2 C3 170.4(2) . . . . ?
C6 N5 C2 C1 -178.7(3) . . . . ?
Fe1 N5 C2 C1 -7.9(3) . . . . ?
N4 C1 C2 N5 -178.6(3) . . . . ?
N1 C1 C2 N5 1.8(4) . . . . ?
N4 C1 C2 C3 3.2(5) . . . . ?
N1 C1 C2 C3 -176.4(3) . . . . ?
N5 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C2 N5 C6 C5 -0.2(4) . . . . ?
Fe1 N5 C6 C5 -170.8(2) . . . . ?
C2 N5 C6 C7 177.6(3) . . . . ?
Fe1 N5 C6 C7 7.1(3) . . . . ?
C4 C5 C6 N5 0.9(5) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C11 N6 C7 C8 -0.1(4) . . . . ?
Fe1 N6 C7 C8 -174.4(2) . . . . ?
C11 N6 C7 C6 179.1(2) . . . . ?
Fe1 N6 C7 C6 4.7(3) . . . . ?
N5 C6 C7 N6 -7.4(4) . . . . ?
C5 C6 C7 N6 170.4(3) . . . . ?
N5 C6 C7 C8 171.7(3) . . . . ?
C5 C6 C7 C8 -10.5(5) . . . . ?
N6 C7 C8 C9 -0.2(5) . . . . ?
C6 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C7 N6 C11 C10 0.1(4) . . . . ?
Fe1 N6 C11 C10 174.6(2) . . . . ?
C7 N6 C11 C12 -178.5(3) . . . . ?
Fe1 N6 C11 C12 -4.0(3) . . . . ?
C9 C10 C11 N6 0.2(5) . . . . ?
C9 C10 C11 C12 178.6(3) . . . . ?
N8 N7 C12 N10 -0.7(3) . . . . ?
N8 N7 C12 C11 -179.0(3) . . . . ?
N9 N10 C12 N7 0.7(4) . . . . ?
Fe1 N10 C12 N7 -173.0(2) . . . . ?
N9 N10 C12 C11 179.1(3) . . . . ?
Fe1 N10 C12 C11 5.5(4) . . . . ?
N6 C11 C12 N7 177.4(3) . . . . ?
C10 C11 C12 N7 -1.2(5) . . . . ?
N6 C11 C12 N10 -0.8(4) . . . . ?
C10 C11 C12 N10 -179.4(3) . . . . ?
N2 N3 C13 C16 65.9(7) . . . . ?
N4 N3 C13 C16 -115.7(6) . . . . ?
N2 N3 C13 C14 -55.6(6) . . . . ?
N4 N3 C13 C14 122.7(6) . . . . ?
N2 N3 C13 C15 -172.5(6) . . . . ?
N4 N3 C13 C15 5.8(7) . . . . ?
N2 N3 C13A C14A -81.1(6) . . . . ?
N4 N3 C13A C14A 97.3(6) . . . . ?
N2 N3 C13A C15A 155.0(5) . . . . ?
N4 N3 C13A C15A -26.7(6) . . . . ?
N2 N3 C13A C16A 39.4(6) . . . . ?
N4 N3 C13A C16A -142.3(5) . . . . ?
N9 N8 C17 C19 125.4(5) . . . . ?
N7 N8 C17 C19 -55.5(6) . . . . ?
N9 N8 C17 C20 -0.8(5) . . . . ?
N7 N8 C17 C20 178.3(3) . . . . ?
N9 N8 C17 C18 -112.3(4) . . . . ?
N7 N8 C17 C18 66.8(5) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_04
_database_code_depnum_ccdc_archive 'CCDC 2041098'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;College of Chemistry and Environmental Engineering, Yangtze University
China
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 N8 Ni O4, 2(Cl O4)'
_chemical_formula_sum            'C44 H52 Cl2 N8 Ni O12'
_chemical_formula_weight         1014.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.9339(9)
_cell_length_b                   13.2633(6)
_cell_length_c                   16.2274(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.070(3)
_cell_angle_gamma                90
_cell_volume                     4488.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3590
_cell_measurement_theta_min      4.7020
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8259
_diffrn_reflns_point_group_measured_fraction_full 0.571
_diffrn_reflns_point_group_measured_fraction_max 0.549
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.646
_diffrn_reflns_theta_min         3.950
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.157
_reflns_Friedel_fraction_full    0.163
_reflns_Friedel_fraction_max     0.149
_reflns_number_gt                4817
_reflns_number_total             4985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.66(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+7.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.34(3)
 0.66(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C43' \\sim C44' \\sim C45' \\sim C46':
within 3.8A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.8A
O5 \\sim O6' \\sim O7' \\sim O8': within 3.8A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3.8A
O9 \\sim O10' \\sim O11' \\sim O12': within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
Uanis(O7') \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O5') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C43')=Sof(H43C)=Sof(H43D)=Sof(C44')=Sof(H44C)=Sof(H44D)=Sof(C45')=
 Sof(H45C)=Sof(H45D)=Sof(C46')=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(O11')=Sof(O10')=Sof(O12')=1-FVAR(2)
 Sof(O10)=Sof(O11)=Sof(O12)=FVAR(2)
 Sof(O5')=Sof(O8')=Sof(O7')=Sof(O6')=1-FVAR(3)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 U11(C13)=U11(C14)=U11(C15)=U11(C16)=U11(C17)=U11(C18)=U11(C19)=U11(C20)=
 U11(C24)=FVAR(4)
 U11(C1)=U11(C2)=U11(C3)=U11(C4)=U11(C7)=U11(C8)=U11(C9)=U11(C10)=U11(C11)=
 U11(C12)=FVAR(5)
5.a Riding coordinates:
 N8(H8), C43(H43A,H43B), C43'(H43C,H43D)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C44(H44A,H44B), C45(H45A,H45B), C44'(H44C,H44D), C45'(H45C,H45D)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N5(H5), C2(H2), C3(H3), C5(H5A), C6(H6), C8(H8A), C9(H9),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C46(H46A,H46B,
 H46C), C46'(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57318(4) 0.92632(5) 0.29276(5) 0.02037(17) Uani 1 1 d . . . . .
Cl1 Cl 0.32442(6) 0.71604(9) 0.56303(9) 0.0347(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58083(9) 0.41390(11) 0.29430(12) 0.0486(4) Uani 1 1 d . . . . .
N1 N 0.4829(2) 0.6421(4) 0.1983(3) 0.0298(9) Uani 1 1 d . . . . .
H1 H 0.504335 0.596355 0.226290 0.036 Uiso 1 1 calc R U . . .
N2 N 0.52551(18) 0.8048(3) 0.3561(3) 0.0207(8) Uani 1 1 d . . . . .
N3 N 0.61140(19) 0.9417(3) 0.4082(3) 0.0224(8) Uani 1 1 d . . . . .
N4 N 0.7183(2) 1.1347(3) 0.3559(3) 0.0281(9) Uani 1 1 d . . . . .
H4 H 0.736911 1.149785 0.403667 0.034 Uiso 1 1 calc R U . . .
N5 N 0.6703(3) 0.6435(4) 0.3825(3) 0.0421(12) Uani 1 1 d . . . . .
H5 H 0.657797 0.593082 0.351799 0.051 Uiso 1 1 calc R U . . .
N6 N 0.6232(2) 0.8100(3) 0.2273(3) 0.0274(9) Uani 1 1 d . . . . .
N7 N 0.53424(19) 0.9435(3) 0.1777(3) 0.0215(8) Uani 1 1 d . . . . .
N8 N 0.4322(3) 1.1409(4) 0.2321(3) 0.0442(13) Uani 1 1 d . . . . .
H8 H 0.409693 1.153577 0.186376 0.053 Uiso 1 1 d R U . C .
O1 O 0.44017(17) 0.7997(3) 0.2033(2) 0.0275(7) Uani 1 1 d . . . . .
O2 O 0.64316(16) 1.0423(3) 0.2826(2) 0.0233(7) Uani 1 1 d . . . . .
O3 O 0.7071(2) 0.8057(3) 0.3815(3) 0.0421(10) Uani 1 1 d . . . . .
O4 O 0.50127(16) 1.0387(3) 0.3058(2) 0.0253(7) Uani 1 1 d . . . . .
O5 O 0.3216(3) 0.6581(6) 0.4892(4) 0.0353(13) Uani 0.813(14) 1 d . U P A 1
O6 O 0.2910(3) 0.6655(5) 0.6249(4) 0.0393(15) Uani 0.813(14) 1 d . . P A 1
O7 O 0.3915(3) 0.7284(7) 0.5920(4) 0.063(3) Uani 0.813(14) 1 d . . P A 1
O8 O 0.2989(5) 0.8136(5) 0.5471(5) 0.080(3) Uani 0.813(14) 1 d . . P A 1
O5' O 0.3354(14) 0.632(2) 0.510(2) 0.037(7) Uani 0.187(14) 1 d . U P A 2
O8' O 0.2670(11) 0.764(2) 0.5206(16) 0.042(7) Uani 0.187(14) 1 d . U P A 2
O7' O 0.3762(10) 0.7914(18) 0.5586(15) 0.037(6) Uani 0.187(14) 1 d . U P A 2
O6' O 0.315(2) 0.689(3) 0.644(3) 0.067(9) Uani 0.187(14) 1 d . U P A 2
O9 O 0.5898(3) 0.3082(4) 0.2943(3) 0.0587(14) Uani 1 1 d . U . . .
O10 O 0.5791(4) 0.4501(5) 0.3776(4) 0.075(2) Uani 0.870(12) 1 d . . P B 1
O11 O 0.6336(5) 0.4673(6) 0.2616(6) 0.098(3) Uani 0.870(12) 1 d . . P B 1
O12 O 0.5223(4) 0.4384(6) 0.2479(7) 0.096(4) Uani 0.870(12) 1 d . . P B 1
O11' O 0.5707(19) 0.453(3) 0.199(2) 0.048(10) Uani 0.130(12) 1 d . U P B 2
O10' O 0.631(2) 0.435(3) 0.343(4) 0.071(12) Uani 0.130(12) 1 d . U P B 2
O12' O 0.5218(18) 0.450(3) 0.312(3) 0.054(10) Uani 0.130(12) 1 d . U P B 2
C1 C 0.4879(2) 0.7284(4) 0.3277(3) 0.0240(9) Uani 1 1 d . . . . .
C2 C 0.4682(2) 0.6533(4) 0.3809(4) 0.0292(10) Uani 1 1 d . . . . .
H2 H 0.443397 0.599702 0.359240 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4848(2) 0.6581(4) 0.4637(4) 0.0266(10) Uani 1 1 d . . . . .
H3 H 0.469801 0.609992 0.498926 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5251(2) 0.7365(4) 0.4956(3) 0.0245(9) Uani 1 1 d . . . . .
C5 C 0.5485(3) 0.7449(4) 0.5814(3) 0.0284(10) Uani 1 1 d . . . . .
H5A H 0.533570 0.700212 0.619513 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5922(3) 0.8174(4) 0.6082(3) 0.0267(10) Uani 1 1 d . . . . .
H6 H 0.606466 0.821859 0.663969 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6159(2) 0.8863(4) 0.5501(3) 0.0253(10) Uani 1 1 d . . . . .
C8 C 0.6641(2) 0.9596(4) 0.5697(3) 0.0244(9) Uani 1 1 d . . . . .
H8A H 0.681703 0.966891 0.624025 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6849(2) 1.0205(4) 0.5082(3) 0.0270(10) Uani 1 1 d . . . . .
H9 H 0.716763 1.068378 0.520694 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6574(2) 1.0088(4) 0.4266(3) 0.0223(9) Uani 1 1 d . . . . .
C11 C 0.5913(2) 0.8812(4) 0.4675(3) 0.0209(9) Uani 1 1 d . . . . .
C12 C 0.5450(2) 0.8063(4) 0.4380(3) 0.0227(9) Uani 1 1 d . . . . .
C13 C 0.6631(3) 0.7356(4) 0.2527(4) 0.0353(10) Uani 1 1 d . . . . .
C14 C 0.6858(3) 0.6632(5) 0.1986(4) 0.0425(13) Uani 1 1 d . . . . .
H14 H 0.713266 0.612220 0.219143 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6668(3) 0.6685(5) 0.1151(4) 0.0427(13) Uani 1 1 d . . . . .
H15 H 0.682898 0.623014 0.078507 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6227(3) 0.7437(4) 0.0857(4) 0.0365(11) Uani 1 1 d . . . . .
C17 C 0.5977(3) 0.7532(4) 0.0007(4) 0.0375(11) Uani 1 1 d . . . . .
H17 H 0.611891 0.709498 -0.038683 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5542(3) 0.8245(4) -0.0228(4) 0.0379(12) Uani 1 1 d . . . . .
H18 H 0.540142 0.830673 -0.078562 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5287(3) 0.8913(4) 0.0356(3) 0.0324(10) Uani 1 1 d . . . . .
C20 C 0.4807(3) 0.9641(4) 0.0181(3) 0.0362(11) Uani 1 1 d . . . . .
H20 H 0.462564 0.972041 -0.035911 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4604(3) 1.0236(4) 0.0794(3) 0.0309(11) Uani 1 1 d . . . . .
H21 H 0.428503 1.071477 0.067277 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4881(2) 1.0118(4) 0.1606(3) 0.0257(10) Uani 1 1 d . . . . .
C23 C 0.5546(3) 0.8840(4) 0.1189(3) 0.0282(11) Uani 1 1 d . . . . .
C24 C 0.6021(3) 0.8107(4) 0.1440(3) 0.0302(9) Uani 1 1 d . . . . .
C27 C 0.4681(2) 0.7269(4) 0.2362(3) 0.0250(10) Uani 1 1 d . . . . .
C28 C 0.4638(3) 0.6240(5) 0.1102(4) 0.0343(12) Uani 1 1 d . . . . .
H28A H 0.500498 0.599662 0.083545 0.041 Uiso 1 1 calc R U . . .
H28B H 0.450018 0.687016 0.084041 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4096(3) 0.5473(4) 0.0978(3) 0.0318(10) Uani 1 1 d . . . . .
H29A H 0.422913 0.485395 0.126193 0.038 Uiso 1 1 calc R U . . .
H29B H 0.402099 0.532026 0.039260 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3469(2) 0.5829(4) 0.1292(3) 0.0303(10) Uani 1 1 d . . . . .
H30A H 0.317813 0.526148 0.130088 0.036 Uiso 1 1 calc R U . . .
H30B H 0.355525 0.606831 0.185636 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3146(3) 0.6663(4) 0.0772(4) 0.0367(12) Uani 1 1 d . . . . .
H31A H 0.307580 0.644244 0.020792 0.055 Uiso 1 1 calc R U . . .
H31B H 0.341529 0.724975 0.080123 0.055 Uiso 1 1 calc R U . . .
H31C H 0.274218 0.682393 0.097752 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6730(2) 1.0656(4) 0.3503(3) 0.0241(10) Uani 1 1 d . . . . .
C33 C 0.7375(2) 1.1867(4) 0.2819(3) 0.0286(11) Uani 1 1 d . . . . .
H33A H 0.702717 1.229514 0.259311 0.034 Uiso 1 1 calc R U . . .
H33B H 0.745919 1.137196 0.240202 0.034 Uiso 1 1 calc R U . . .
C34 C 0.7974(2) 1.2508(4) 0.3021(3) 0.0295(10) Uani 1 1 d . . . . .
H34A H 0.828606 1.211287 0.336151 0.035 Uiso 1 1 calc R U . . .
H34B H 0.816023 1.266616 0.251028 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7853(3) 1.3483(4) 0.3469(4) 0.0402(12) Uani 1 1 d . . . . .
H35A H 0.763308 1.333632 0.395623 0.048 Uiso 1 1 calc R U . . .
H35B H 0.757724 1.391386 0.310904 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8476(3) 1.4037(5) 0.3726(4) 0.0476(14) Uani 1 1 d . . . . .
H36A H 0.872349 1.409891 0.325760 0.071 Uiso 1 1 calc R U . . .
H36B H 0.871670 1.366610 0.415575 0.071 Uiso 1 1 calc R U . . .
H36C H 0.838029 1.469676 0.392560 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6837(3) 0.7322(4) 0.3450(4) 0.0348(12) Uani 1 1 d . . . . .
C38 C 0.6761(3) 0.6301(5) 0.4724(4) 0.0403(13) Uani 1 1 d . . . . .
H38A H 0.641733 0.586340 0.487129 0.048 Uiso 1 1 calc R U . . .
H38B H 0.670369 0.695050 0.498218 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7389(3) 0.5862(4) 0.5067(3) 0.0350(12) Uani 1 1 d . . . . .
H39A H 0.773836 0.627466 0.490047 0.042 Uiso 1 1 calc R U . . .
H39B H 0.743704 0.518930 0.484694 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7419(3) 0.5817(4) 0.6013(3) 0.0358(11) Uani 1 1 d . . . . .
H40A H 0.737155 0.649257 0.622843 0.043 Uiso 1 1 calc R U . . .
H40B H 0.706450 0.541336 0.617475 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8040(3) 0.5372(5) 0.6388(4) 0.0485(15) Uani 1 1 d . . . . .
H41A H 0.839123 0.578837 0.625176 0.073 Uiso 1 1 calc R U . . .
H41B H 0.809123 0.470602 0.617202 0.073 Uiso 1 1 calc R U . . .
H41C H 0.803405 0.533940 0.697783 0.073 Uiso 1 1 calc R U . . .
C42 C 0.4725(3) 1.0659(4) 0.2373(3) 0.0267(11) Uani 1 1 d . . . . .
C43 C 0.4261(6) 1.2065(8) 0.3103(6) 0.035(2) Uani 0.648(12) 1 d . U P C 1
H43A H 0.468169 1.231169 0.330678 0.042 Uiso 0.648(12) 1 d R U P C 1
H43B H 0.409849 1.165629 0.353438 0.042 Uiso 0.648(12) 1 d R U P C 1
C44 C 0.3814(4) 1.2944(6) 0.2917(5) 0.0322(18) Uani 0.648(12) 1 d . U P C 1
H44A H 0.339158 1.269231 0.272412 0.039 Uiso 0.648(12) 1 calc R U P C 1
H44B H 0.396917 1.334640 0.247686 0.039 Uiso 0.648(12) 1 calc R U P C 1
C45 C 0.3762(5) 1.3601(8) 0.3669(6) 0.039(2) Uani 0.648(12) 1 d . U P C 1
H45A H 0.359347 1.320122 0.410128 0.047 Uiso 0.648(12) 1 calc R U P C 1
H45B H 0.418669 1.382980 0.387233 0.047 Uiso 0.648(12) 1 calc R U P C 1
C46 C 0.3335(5) 1.4505(8) 0.3492(6) 0.036(2) Uani 0.648(12) 1 d . U P C 1
H46A H 0.290312 1.428479 0.334679 0.054 Uiso 0.648(12) 1 calc R U P C 1
H46B H 0.348375 1.488295 0.304205 0.054 Uiso 0.648(12) 1 calc R U P C 1
H46C H 0.334697 1.492459 0.397579 0.054 Uiso 0.648(12) 1 calc R U P C 1
C43' C 0.3981(10) 1.1890(14) 0.2916(12) 0.032(3) Uani 0.352(12) 1 d . U P C 2
H43C H 0.353807 1.201496 0.271504 0.038 Uiso 0.352(12) 1 d R U P C 2
H43D H 0.399647 1.150446 0.342544 0.038 Uiso 0.352(12) 1 d R U P C 2
C44' C 0.4359(8) 1.2842(13) 0.3017(10) 0.038(3) Uani 0.352(12) 1 d . U P C 2
H44C H 0.431644 1.320283 0.249481 0.045 Uiso 0.352(12) 1 calc R U P C 2
H44D H 0.480840 1.266724 0.313161 0.045 Uiso 0.352(12) 1 calc R U P C 2
C45' C 0.4170(10) 1.3566(13) 0.3706(11) 0.039(3) Uani 0.352(12) 1 d . U P C 2
H45C H 0.410472 1.317800 0.419829 0.046 Uiso 0.352(12) 1 calc R U P C 2
H45D H 0.451885 1.403476 0.384475 0.046 Uiso 0.352(12) 1 calc R U P C 2
C46' C 0.3552(11) 1.4166(16) 0.3439(12) 0.042(4) Uani 0.352(12) 1 d . U P C 2
H46D H 0.319150 1.371655 0.339487 0.063 Uiso 0.352(12) 1 calc R U P C 2
H46E H 0.359300 1.447829 0.291198 0.063 Uiso 0.352(12) 1 calc R U P C 2
H46F H 0.348880 1.467661 0.384301 0.063 Uiso 0.352(12) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.198(4) . ?
Ni1 N3 1.982(4) . ?
Ni1 N6 2.192(4) . ?
Ni1 N7 1.983(4) . ?
Ni1 O2 2.140(3) . ?
Ni1 O4 2.142(3) . ?
Cl1 O5 1.421(5) . ?
Cl1 O6 1.439(7) . ?
Cl1 O7 1.450(6) . ?
Cl1 O8 1.415(7) . ?
Cl1 O5' 1.44(3) . ?
Cl1 O8' 1.47(2) . ?
Cl1 O7' 1.48(2) . ?
Cl1 O6' 1.39(4) . ?
Cl2 O9 1.414(5) . ?
Cl2 O10 1.437(7) . ?
Cl2 O11 1.453(9) . ?
Cl2 O12 1.419(7) . ?
Cl2 O11' 1.62(4) . ?
Cl2 O10' 1.29(5) . ?
Cl2 O12' 1.38(3) . ?
N1 H1 0.8600 . ?
N1 C27 1.331(7) . ?
N1 C28 1.470(7) . ?
N2 C1 1.340(6) . ?
N2 C12 1.355(6) . ?
N3 C10 1.326(6) . ?
N3 C11 1.347(6) . ?
N4 H4 0.8600 . ?
N4 C32 1.315(7) . ?
N4 C33 1.472(7) . ?
N5 H5 0.8600 . ?
N5 C37 1.365(8) . ?
N5 C38 1.464(8) . ?
N6 C13 1.335(7) . ?
N6 C24 1.383(7) . ?
N7 C22 1.336(7) . ?
N7 C23 1.336(7) . ?
N8 H8 0.8598 . ?
N8 C42 1.303(7) . ?
N8 C43 1.553(11) . ?
N8 C43' 1.40(2) . ?
O1 C27 1.227(7) . ?
O2 C32 1.253(6) . ?
O3 C37 1.221(7) . ?
O4 C42 1.269(6) . ?
C1 C2 1.404(7) . ?
C1 C27 1.507(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(7) . ?
C4 C5 1.438(7) . ?
C4 C12 1.404(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.372(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.432(7) . ?
C7 C8 1.418(7) . ?
C7 C11 1.394(7) . ?
C8 H8A 0.9300 . ?
C8 C9 1.384(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(7) . ?
C10 C32 1.510(7) . ?
C11 C12 1.441(7) . ?
C13 C14 1.411(8) . ?
C13 C37 1.522(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(9) . ?
C16 C17 1.438(9) . ?
C16 C24 1.394(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.345(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.434(8) . ?
C19 C20 1.404(9) . ?
C19 C23 1.414(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(7) . ?
C22 C42 1.496(7) . ?
C23 C24 1.425(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.523(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.524(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.514(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.526(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.516(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.522(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.500(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.532(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.506(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9699 . ?
C43 H43B 0.9702 . ?
C43 C44 1.509(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.512(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.508(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C43' H43C 0.9700 . ?
C43' H43D 0.9701 . ?
C43' C44' 1.49(3) . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C44' C45' 1.55(2) . ?
C45' H45C 0.9700 . ?
C45' H45D 0.9700 . ?
C45' C46' 1.55(3) . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 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
N3 Ni1 N2 78.18(17) . . ?
N3 Ni1 N6 111.15(17) . . ?
N3 Ni1 N7 167.49(14) . . ?
N3 Ni1 O2 77.11(15) . . ?
N3 Ni1 O4 93.65(16) . . ?
N6 Ni1 N2 88.09(13) . . ?
N7 Ni1 N2 111.02(16) . . ?
N7 Ni1 N6 78.38(18) . . ?
N7 Ni1 O2 94.15(15) . . ?
N7 Ni1 O4 77.23(16) . . ?
O2 Ni1 N2 154.81(14) . . ?
O2 Ni1 N6 96.27(15) . . ?
O2 Ni1 O4 89.97(11) . . ?
O4 Ni1 N2 96.42(14) . . ?
O4 Ni1 N6 155.19(16) . . ?
O5 Cl1 O6 110.5(4) . . ?
O5 Cl1 O7 107.5(4) . . ?
O6 Cl1 O7 110.1(4) . . ?
O8 Cl1 O5 110.7(5) . . ?
O8 Cl1 O6 110.8(4) . . ?
O8 Cl1 O7 107.2(6) . . ?
O5' Cl1 O8' 102.4(16) . . ?
O5' Cl1 O7' 109.6(14) . . ?
O8' Cl1 O7' 105.0(14) . . ?
O6' Cl1 O5' 114(2) . . ?
O6' Cl1 O8' 112(2) . . ?
O6' Cl1 O7' 113(2) . . ?
O9 Cl2 O10 110.2(4) . . ?
O9 Cl2 O11 112.3(4) . . ?
O9 Cl2 O12 109.6(4) . . ?
O9 Cl2 O11' 108.6(12) . . ?
O10 Cl2 O11 105.3(5) . . ?
O12 Cl2 O10 109.3(6) . . ?
O12 Cl2 O11 110.1(7) . . ?
O10' Cl2 O9 96.4(17) . . ?
O10' Cl2 O11' 123(3) . . ?
O10' Cl2 O12' 120(3) . . ?
O12' Cl2 O9 117.6(19) . . ?
O12' Cl2 O11' 93(2) . . ?
C27 N1 H1 118.9 . . ?
C27 N1 C28 122.2(5) . . ?
C28 N1 H1 118.9 . . ?
C1 N2 Ni1 132.2(3) . . ?
C1 N2 C12 117.6(4) . . ?
C12 N2 Ni1 109.8(3) . . ?
C10 N3 Ni1 120.4(3) . . ?
C10 N3 C11 120.3(4) . . ?
C11 N3 Ni1 119.2(3) . . ?
C32 N4 H4 119.4 . . ?
C32 N4 C33 121.2(4) . . ?
C33 N4 H4 119.4 . . ?
C37 N5 H5 118.4 . . ?
C37 N5 C38 123.1(6) . . ?
C38 N5 H5 118.4 . . ?
C13 N6 Ni1 133.1(4) . . ?
C13 N6 C24 116.4(5) . . ?
C24 N6 Ni1 110.1(4) . . ?
C22 N7 Ni1 120.2(3) . . ?
C22 N7 C23 121.5(4) . . ?
C23 N7 Ni1 118.3(4) . . ?
C42 N8 H8 120.4 . . ?
C42 N8 C43 118.4(6) . . ?
C42 N8 C43' 132.0(9) . . ?
C43 N8 H8 121.2 . . ?
C43' N8 H8 103.4 . . ?
C32 O2 Ni1 113.7(3) . . ?
C42 O4 Ni1 113.2(3) . . ?
N2 C1 C2 121.5(5) . . ?
N2 C1 C27 116.8(4) . . ?
C2 C1 C27 121.7(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 123.7(5) . . ?
C12 C4 C3 116.4(5) . . ?
C12 C4 C5 119.9(5) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(5) . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 124.8(5) . . ?
C11 C7 C6 118.9(5) . . ?
C11 C7 C8 116.3(5) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
N3 C10 C9 121.0(5) . . ?
N3 C10 C32 110.8(4) . . ?
C9 C10 C32 128.1(4) . . ?
N3 C11 C7 123.1(4) . . ?
N3 C11 C12 114.7(4) . . ?
C7 C11 C12 122.2(4) . . ?
N2 C12 C4 124.2(4) . . ?
N2 C12 C11 118.0(4) . . ?
C4 C12 C11 117.6(4) . . ?
N6 C13 C14 123.1(6) . . ?
N6 C13 C37 116.2(5) . . ?
C14 C13 C37 120.7(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 123.8(5) . . ?
C24 C16 C15 117.0(6) . . ?
C24 C16 C17 119.2(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(6) . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 126.3(5) . . ?
C20 C19 C23 116.5(5) . . ?
C23 C19 C18 117.1(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
N7 C22 C21 120.2(5) . . ?
N7 C22 C42 111.0(4) . . ?
C21 C22 C42 128.8(5) . . ?
N7 C23 C19 121.5(5) . . ?
N7 C23 C24 117.2(5) . . ?
C19 C23 C24 121.3(5) . . ?
N6 C24 C16 124.5(5) . . ?
N6 C24 C23 116.0(5) . . ?
C16 C24 C23 119.4(5) . . ?
N1 C27 C1 114.3(4) . . ?
O1 C27 N1 125.8(5) . . ?
O1 C27 C1 119.9(5) . . ?
N1 C28 H28A 109.2 . . ?
N1 C28 H28B 109.2 . . ?
N1 C28 C29 111.9(5) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 113.6(4) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.3(5) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C10 119.8(4) . . ?
O2 C32 N4 122.2(5) . . ?
O2 C32 C10 117.9(4) . . ?
N4 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
N4 C33 C34 111.4(4) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.2(4) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.6(5) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C13 114.4(5) . . ?
O3 C37 N5 124.2(6) . . ?
O3 C37 C13 121.4(6) . . ?
N5 C38 H38A 108.7 . . ?
N5 C38 H38B 108.7 . . ?
N5 C38 C39 114.2(5) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C38 C39 C40 110.1(5) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 112.2(5) . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 C22 120.0(5) . . ?
O4 C42 N8 121.8(5) . . ?
O4 C42 C22 118.1(4) . . ?
N8 C43 H43A 109.2 . . ?
N8 C43 H43B 109.6 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 N8 111.3(7) . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.8(7) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C44 112.9(8) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C43' H43C 112.1 . . ?
N8 C43' H43D 111.5 . . ?
N8 C43' C44' 99.4(13) . . ?
H43C C43' H43D 109.6 . . ?
C44' C43' H43C 112.0 . . ?
C44' C43' H43D 112.0 . . ?
C43' C44' H44C 108.3 . . ?
C43' C44' H44D 108.3 . . ?
C43' C44' C45' 115.9(15) . . ?
H44C C44' H44D 107.4 . . ?
C45' C44' H44C 108.3 . . ?
C45' C44' H44D 108.3 . . ?
C44' C45' H45C 109.2 . . ?
C44' C45' H45D 109.2 . . ?
H45C C45' H45D 107.9 . . ?
C46' C45' C44' 112.1(15) . . ?
C46' C45' H45C 109.2 . . ?
C46' C45' H45D 109.2 . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46E 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O12 0.86 2.15 2.916(9) 148.0 . yes
N4 H4 O5 0.86 2.16 2.937(7) 150.9 3 yes
N5 H5 O10' 0.86 2.17 2.94(4) 148.6 . yes
N8 H8 O7 0.86 2.20 2.926(8) 142.0 2_574 yes
C45' H45D O12' 0.97 2.05 2.76(5) 128.3 1_565 yes

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
Ni1 N2 C1 C2 173.3(4) . . . . ?
Ni1 N2 C1 C27 -6.5(7) . . . . ?
Ni1 N2 C12 C4 -177.9(4) . . . . ?
Ni1 N2 C12 C11 -0.9(5) . . . . ?
Ni1 N3 C10 C9 -180.0(4) . . . . ?
Ni1 N3 C10 C32 0.3(6) . . . . ?
Ni1 N3 C11 C7 179.5(4) . . . . ?
Ni1 N3 C11 C12 3.1(5) . . . . ?
Ni1 N6 C13 C14 174.5(5) . . . . ?
Ni1 N6 C13 C37 -5.6(8) . . . . ?
Ni1 N6 C24 C16 -177.6(5) . . . . ?
Ni1 N6 C24 C23 0.3(6) . . . . ?
Ni1 N7 C22 C21 -179.8(4) . . . . ?
Ni1 N7 C22 C42 -0.7(5) . . . . ?
Ni1 N7 C23 C19 179.4(4) . . . . ?
Ni1 N7 C23 C24 1.3(6) . . . . ?
Ni1 O2 C32 N4 179.3(4) . . . . ?
Ni1 O2 C32 C10 1.6(5) . . . . ?
Ni1 O4 C42 N8 -172.6(5) . . . . ?
Ni1 O4 C42 C22 5.1(6) . . . . ?
N1 C28 C29 C30 65.1(6) . . . . ?
N2 C1 C2 C3 2.4(8) . . . . ?
N2 C1 C27 N1 124.4(5) . . . . ?
N2 C1 C27 O1 -56.5(6) . . . . ?
N3 C10 C32 N4 -179.1(4) . . . . ?
N3 C10 C32 O2 -1.3(6) . . . . ?
N3 C11 C12 N2 -1.2(6) . . . . ?
N3 C11 C12 C4 175.9(4) . . . . ?
N4 C33 C34 C35 -75.7(6) . . . . ?
N5 C38 C39 C40 176.3(5) . . . . ?
N6 C13 C14 C15 0.5(10) . . . . ?
N6 C13 C37 N5 123.0(6) . . . . ?
N6 C13 C37 O3 -53.4(8) . . . . ?
N7 C22 C42 N8 174.6(5) . . . . ?
N7 C22 C42 O4 -3.1(7) . . . . ?
N7 C23 C24 N6 -1.0(7) . . . . ?
N7 C23 C24 C16 177.0(5) . . . . ?
N8 C43 C44 C45 -178.8(8) . . . . ?
N8 C43' C44' C45' -174.4(13) . . . . ?
C1 N2 C12 C4 -4.1(7) . . . . ?
C1 N2 C12 C11 172.8(4) . . . . ?
C1 C2 C3 C4 -3.3(8) . . . . ?
C2 C1 C27 N1 -55.5(6) . . . . ?
C2 C1 C27 O1 123.7(6) . . . . ?
C2 C3 C4 C5 -176.3(5) . . . . ?
C2 C3 C4 C12 0.7(7) . . . . ?
C3 C4 C5 C6 174.0(5) . . . . ?
C3 C4 C12 N2 3.2(7) . . . . ?
C3 C4 C12 C11 -173.8(4) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C4 C12 N2 -179.8(4) . . . . ?
C5 C4 C12 C11 3.3(7) . . . . ?
C5 C6 C7 C8 -175.6(5) . . . . ?
C5 C6 C7 C11 3.1(8) . . . . ?
C6 C7 C8 C9 177.9(5) . . . . ?
C6 C7 C11 N3 -178.9(5) . . . . ?
C6 C7 C11 C12 -2.7(7) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C7 C11 C12 N2 -177.7(4) . . . . ?
C7 C11 C12 C4 -0.5(7) . . . . ?
C8 C7 C11 N3 0.0(7) . . . . ?
C8 C7 C11 C12 176.2(4) . . . . ?
C8 C9 C10 N3 0.9(8) . . . . ?
C8 C9 C10 C32 -179.4(5) . . . . ?
C9 C10 C32 N4 1.2(8) . . . . ?
C9 C10 C32 O2 179.0(5) . . . . ?
C10 N3 C11 C7 1.4(7) . . . . ?
C10 N3 C11 C12 -175.1(4) . . . . ?
C11 N3 C10 C9 -1.8(7) . . . . ?
C11 N3 C10 C32 178.5(4) . . . . ?
C11 C7 C8 C9 -0.9(7) . . . . ?
C12 N2 C1 C2 1.3(7) . . . . ?
C12 N2 C1 C27 -178.6(4) . . . . ?
C12 C4 C5 C6 -2.9(8) . . . . ?
C13 N6 C24 C16 -4.0(8) . . . . ?
C13 N6 C24 C23 173.8(5) . . . . ?
C13 C14 C15 C16 -2.8(10) . . . . ?
C14 C13 C37 N5 -57.1(8) . . . . ?
C14 C13 C37 O3 126.6(6) . . . . ?
C14 C15 C16 C17 -177.2(6) . . . . ?
C14 C15 C16 C24 1.7(9) . . . . ?
C15 C16 C17 C18 177.7(6) . . . . ?
C15 C16 C24 N6 1.8(9) . . . . ?
C15 C16 C24 C23 -176.0(5) . . . . ?
C16 C17 C18 C19 -2.6(9) . . . . ?
C17 C16 C24 N6 -179.2(5) . . . . ?
C17 C16 C24 C23 3.0(8) . . . . ?
C17 C18 C19 C20 -176.3(6) . . . . ?
C17 C18 C19 C23 4.3(8) . . . . ?
C18 C19 C20 C21 -179.9(5) . . . . ?
C18 C19 C23 N7 179.5(5) . . . . ?
C18 C19 C23 C24 -2.4(8) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C19 C23 C24 N6 -179.1(5) . . . . ?
C19 C23 C24 C16 -1.2(8) . . . . ?
C20 C19 C23 N7 0.1(8) . . . . ?
C20 C19 C23 C24 178.2(5) . . . . ?
C20 C21 C22 N7 0.5(8) . . . . ?
C20 C21 C22 C42 -178.3(5) . . . . ?
C21 C22 C42 N8 -6.4(9) . . . . ?
C21 C22 C42 O4 175.8(5) . . . . ?
C22 N7 C23 C19 0.7(7) . . . . ?
C22 N7 C23 C24 -177.4(4) . . . . ?
C23 N7 C22 C21 -1.0(7) . . . . ?
C23 N7 C22 C42 178.0(4) . . . . ?
C23 C19 C20 C21 -0.6(8) . . . . ?
C24 N6 C13 C14 2.8(9) . . . . ?
C24 N6 C13 C37 -177.3(5) . . . . ?
C24 C16 C17 C18 -1.2(9) . . . . ?
C27 N1 C28 C29 -106.7(6) . . . . ?
C27 C1 C2 C3 -177.8(5) . . . . ?
C28 N1 C27 O1 -3.1(8) . . . . ?
C28 N1 C27 C1 176.0(5) . . . . ?
C28 C29 C30 C31 70.5(6) . . . . ?
C32 N4 C33 C34 -171.0(5) . . . . ?
C33 N4 C32 O2 -1.7(8) . . . . ?
C33 N4 C32 C10 175.9(5) . . . . ?
C33 C34 C35 C36 174.5(5) . . . . ?
C37 N5 C38 C39 -95.0(7) . . . . ?
C37 C13 C14 C15 -179.4(6) . . . . ?
C38 N5 C37 O3 6.8(9) . . . . ?
C38 N5 C37 C13 -169.4(5) . . . . ?
C38 C39 C40 C41 179.5(5) . . . . ?
C42 N8 C43 C44 175.5(7) . . . . ?
C42 N8 C43' C44' 105.4(12) . . . . ?
C43 N8 C42 O4 7.9(10) . . . . ?
C43 N8 C42 C22 -169.7(6) . . . . ?
C43 C44 C45 C46 178.0(9) . . . . ?
C43' N8 C42 O4 -19.2(16) . . . . ?
C43' N8 C42 C22 163.2(13) . . . . ?
C43' C44' C45' C46' -77.4(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.34(3)
2 0.66(3)

