# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2212082'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_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            'C168 H206 Cl12 N18 Ni4'
_chemical_formula_weight         3137.74

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.302(5)
_cell_length_b                   20.676(5)
_cell_length_c                   28.534(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.621(5)
_cell_angle_gamma                90
_cell_volume                     7778(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.741
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41400
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14384
_reflns_number_gt                9990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.1252P)²+7.1714P] 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         14384
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ni1 Ni 0.23241(4) 0.01704(3) 0.32033(2) 0.02170(17) Uani 1 1 d . . . . .
Ni2 Ni 0.23949(4) -0.18226(3) 0.18164(2) 0.01979(16) Uani 1 1 d . . . . .
N1 N 0.1770(3) 0.00708(16) 0.25524(12) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.1419(3) -0.04787(17) 0.33917(13) 0.0254(8) Uani 1 1 d . . . . .
N3 N 0.2826(3) 0.0312(2) 0.38645(14) 0.0325(9) Uani 1 1 d . . . . .
N4 N 0.3291(3) 0.07731(17) 0.30063(12) 0.0238(8) Uani 1 1 d . . . . .
N5 N 0.2004(3) -0.15743(17) 0.11639(12) 0.0226(8) Uani 1 1 d . . . . .
N6 N 0.1511(3) -0.25756(17) 0.17401(13) 0.0245(8) Uani 1 1 d . . . . .
N7 N 0.2657(3) -0.19946(17) 0.24882(12) 0.0211(8) Uani 1 1 d . . . . .
N8 N 0.3397(3) -0.11393(17) 0.18725(12) 0.0223(8) Uani 1 1 d . . . . .
N9 N 0.3085(3) 0.05592(17) 0.13023(12) 0.0235(8) Uani 1 1 d . . . . .
H9A H 0.298597 0.026306 0.151296 0.028 Uiso 1 1 calc R U . . .
C1 C 0.1798(3) 0.0514(2) 0.21870(14) 0.0212(9) Uani 1 1 d . . . . .
C2 C 0.1089(3) 0.0300(2) 0.17707(15) 0.0227(9) Uani 1 1 d . . . . .
C3 C 0.0760(3) -0.0298(2) 0.18833(15) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.1144(3) -0.0417(2) 0.23669(15) 0.0216(9) Uani 1 1 d . . . . .
C5 C 0.0826(3) -0.0934(2) 0.26241(16) 0.0247(10) Uani 1 1 d . . . . .
H5A H 0.053597 -0.129961 0.245553 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0908(3) -0.0941(2) 0.31027(16) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.0378(3) -0.1384(2) 0.33798(17) 0.0288(10) Uani 1 1 d . . . . .
C8 C 0.0525(4) -0.1161(2) 0.38323(17) 0.0308(11) Uani 1 1 d . . . . .
C9 C 0.1196(3) -0.0616(2) 0.38385(16) 0.0270(10) Uani 1 1 d . . . . .
C10 C 0.1617(4) -0.0308(3) 0.42418(17) 0.0355(12) Uani 1 1 d . . . . .
H10A H 0.134270 -0.039393 0.452652 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2408(4) 0.0116(3) 0.42580(17) 0.0380(12) Uani 1 1 d . . . . .
C14 C 0.3685(4) 0.0643(3) 0.40383(17) 0.0414(13) Uani 1 1 d . . . . .
C15 C 0.4339(4) 0.0920(3) 0.37644(17) 0.0364(12) Uani 1 1 d . . . . .
H15A H 0.496159 0.108527 0.391976 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4158(3) 0.0976(2) 0.32820(16) 0.0267(10) Uani 1 1 d . . . . .
C17 C 0.4789(3) 0.1330(2) 0.30067(16) 0.0263(10) Uani 1 1 d . . . . .
C18 C 0.4286(3) 0.1383(2) 0.25665(16) 0.0269(10) Uani 1 1 d . . . . .
C19 C 0.3319(3) 0.1045(2) 0.25651(15) 0.0226(9) Uani 1 1 d . . . . .
C20 C 0.2531(3) 0.0996(2) 0.21929(15) 0.0215(9) Uani 1 1 d . . . . .
C21 C 0.0686(3) 0.0652(2) 0.13230(15) 0.0269(10) Uani 1 1 d . . . . .
H21A H 0.038593 0.033500 0.108439 0.032 Uiso 1 1 calc R U . . .
H21B H 0.125310 0.087109 0.119569 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0118(4) 0.1153(2) 0.14058(17) 0.0335(11) Uani 1 1 d . . . . .
H22A H -0.035558 0.137369 0.110765 0.050 Uiso 1 1 calc R U . . .
H22B H 0.017800 0.147045 0.163949 0.050 Uiso 1 1 calc R U . . .
H22C H -0.068997 0.093635 0.152316 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0065(3) -0.0749(2) 0.15816(16) 0.0258(10) Uani 1 1 d . . . . .
H23A H 0.025083 -0.119909 0.167388 0.031 Uiso 1 1 calc R U . . .
H23B H 0.017757 -0.069277 0.124790 0.031 Uiso 1 1 calc R U . . .
C24 C -0.1056(4) -0.0653(3) 0.16144(18) 0.0357(12) Uani 1 1 d . . . . .
H24A H -0.145596 -0.094427 0.139175 0.054 Uiso 1 1 calc R U . . .
H24B H -0.124433 -0.020385 0.153577 0.054 Uiso 1 1 calc R U . . .
H24C H -0.118936 -0.074870 0.193672 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0265(4) -0.1937(2) 0.31846(19) 0.0351(12) Uani 1 1 d . . . . .
H25A H -0.024506 -0.228069 0.342741 0.042 Uiso 1 1 calc R U . . .
H25B H 0.001807 -0.211871 0.290876 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1380(4) -0.1733(3) 0.3031(2) 0.0477(14) Uani 1 1 d . . . . .
H26A H -0.178241 -0.211439 0.292112 0.072 Uiso 1 1 calc R U . . .
H26B H -0.140819 -0.141662 0.277393 0.072 Uiso 1 1 calc R U . . .
H26C H -0.165636 -0.153996 0.330027 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0127(4) -0.1436(3) 0.42611(19) 0.0466(14) Uani 1 1 d . . . . .
H27A H -0.052748 -0.165577 0.415932 0.056 Uiso 1 1 calc R U . . .
H27B H -0.000407 -0.107703 0.447426 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0847(6) -0.1912(3) 0.4532(2) 0.0594(18) Uani 1 1 d . . . . .
H28A H 0.061315 -0.200973 0.483565 0.089 Uiso 1 1 calc R U . . .
H28B H 0.152754 -0.172249 0.458767 0.089 Uiso 1 1 calc R U . . .
H28C H 0.086593 -0.231049 0.434787 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5814(3) 0.1597(2) 0.31955(18) 0.0337(11) Uani 1 1 d . . . . .
H33A H 0.575128 0.186120 0.347945 0.040 Uiso 1 1 calc R U . . .
H33B H 0.604796 0.188431 0.295446 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6603(4) 0.1072(3) 0.3325(2) 0.0506(15) Uani 1 1 d . . . . .
H34A H 0.725051 0.127248 0.345098 0.076 Uiso 1 1 calc R U . . .
H34B H 0.669018 0.082026 0.304198 0.076 Uiso 1 1 calc R U . . .
H34C H 0.637738 0.078671 0.356401 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4724(4) 0.1722(2) 0.21683(18) 0.0362(12) Uani 1 1 d . . . . .
H35A H 0.544744 0.160058 0.218242 0.043 Uiso 1 1 calc R U . . .
H35B H 0.436706 0.156506 0.186292 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4646(5) 0.2450(3) 0.2181(2) 0.0537(16) Uani 1 1 d . . . . .
H36A H 0.498290 0.263619 0.192749 0.080 Uiso 1 1 calc R U . . .
H36B H 0.497333 0.260955 0.248740 0.080 Uiso 1 1 calc R U . . .
H36C H 0.392944 0.257715 0.213765 0.080 Uiso 1 1 calc R U . . .
C37 C 0.2507(3) 0.1461(2) 0.17864(15) 0.0241(10) Uani 1 1 d . . . . .
H37A H 0.289350 0.185216 0.189914 0.029 Uiso 1 1 calc R U . . .
H37B H 0.179464 0.159384 0.168938 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2931(3) 0.1205(2) 0.13554(15) 0.0234(9) Uani 1 1 d . . . . .
C39 C 0.3165(3) 0.1506(2) 0.09546(15) 0.0247(10) Uani 1 1 d . . . . .
C40 C 0.3106(4) 0.2226(2) 0.08654(17) 0.0296(10) Uani 1 1 d . . . . .
H40A H 0.365209 0.235154 0.067914 0.036 Uiso 1 1 calc R U . . .
H40B H 0.322678 0.245499 0.117234 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2087(4) 0.2443(3) 0.0601(3) 0.0576(18) Uani 1 1 d . . . . .
H41A H 0.206743 0.291611 0.058426 0.086 Uiso 1 1 calc R U . . .
H41B H 0.153708 0.228864 0.077006 0.086 Uiso 1 1 calc R U . . .
H41C H 0.200152 0.226283 0.028094 0.086 Uiso 1 1 calc R U . . .
C101 C 0.2341(3) -0.1052(2) 0.09198(15) 0.0222(9) Uani 1 1 d . . . . .
C102 C 0.1642(3) -0.0925(2) 0.04975(15) 0.0251(10) Uani 1 1 d . . . . .
C103 C 0.0936(3) -0.1403(2) 0.04699(15) 0.0261(10) Uani 1 1 d . . . . .
C104 C 0.1181(3) -0.1814(2) 0.08732(15) 0.0233(9) Uani 1 1 d . . . . .
C105 C 0.0714(3) -0.2392(2) 0.09415(16) 0.0280(10) Uani 1 1 d . . . . .
H10B H 0.021085 -0.254048 0.069745 0.034 Uiso 1 1 calc R U . . .
C106 C 0.0922(3) -0.2774(2) 0.13394(16) 0.0250(10) Uani 1 1 d . . . . .
C107 C 0.0461(3) -0.3394(2) 0.14039(17) 0.0301(10) Uani 1 1 d . . . . .
C108 C 0.0736(3) -0.3561(2) 0.18569(18) 0.0318(11) Uani 1 1 d . . . . .
C109 C 0.1388(3) -0.3048(2) 0.20690(15) 0.0237(9) Uani 1 1 d . . . . .
C110 C 0.1759(3) -0.3011(2) 0.25366(16) 0.0276(10) Uani 1 1 d . . . . .
H11A H 0.162220 -0.335935 0.273567 0.033 Uiso 1 1 calc R U . . .
C111 C 0.2322(3) -0.2499(2) 0.27380(16) 0.0283(10) Uani 1 1 d . . . . .
C112 C 0.2603(3) -0.2403(2) 0.32451(16) 0.0305(11) Uani 1 1 d . . . . .
C113 C 0.3079(3) -0.1825(2) 0.32978(16) 0.0305(11) Uani 1 1 d . . . . .
C114 C 0.3147(3) -0.1582(2) 0.28272(15) 0.0254(10) Uani 1 1 d . . . . .
C115 C 0.3739(3) -0.1078(2) 0.27298(15) 0.0261(10) Uani 1 1 d . . . . .
H11B H 0.404018 -0.082033 0.298622 0.031 Uiso 1 1 calc R U . . .
C116 C 0.3928(3) -0.0919(2) 0.22825(16) 0.0247(10) Uani 1 1 d . . . . .
C117 C 0.4738(3) -0.0502(2) 0.21892(16) 0.0256(10) Uani 1 1 d . . . . .
C118 C 0.4702(3) -0.0457(2) 0.17150(16) 0.0266(10) Uani 1 1 d . . . . .
C119 C 0.3804(3) -0.0819(2) 0.15112(15) 0.0222(9) Uani 1 1 d . . . . .
C120 C 0.3275(3) -0.0739(2) 0.10619(15) 0.0224(9) Uani 1 1 d . . . . .
C121 C 0.1588(4) -0.0380(2) 0.01434(16) 0.0295(10) Uani 1 1 d . . . . .
H12A H 0.197074 -0.000549 0.029120 0.035 Uiso 1 1 calc R U . . .
H12B H 0.087102 -0.024550 0.006383 0.035 Uiso 1 1 calc R U . . .
C122 C 0.2012(4) -0.0557(3) -0.03162(17) 0.0379(12) Uani 1 1 d . . . . .
H12C H 0.196146 -0.018117 -0.052757 0.057 Uiso 1 1 calc R U . . .
H12D H 0.162082 -0.091646 -0.047179 0.057 Uiso 1 1 calc R U . . .
H12E H 0.272481 -0.068485 -0.024175 0.057 Uiso 1 1 calc R U . . .
C123 C -0.0004(3) -0.1471(2) 0.01191(16) 0.0315(11) Uani 1 1 d . . . . .
H12F H -0.010408 -0.193247 0.003309 0.038 Uiso 1 1 calc R U . . .
H12G H 0.008687 -0.122875 -0.017165 0.038 Uiso 1 1 calc R U . . .
C124 C -0.0945(3) -0.1219(3) 0.03131(18) 0.0352(12) Uani 1 1 d . . . . .
H12H H -0.152867 -0.123971 0.006514 0.053 Uiso 1 1 calc R U . . .
H12I H -0.083233 -0.077022 0.041689 0.053 Uiso 1 1 calc R U . . .
H12J H -0.107703 -0.148636 0.058200 0.053 Uiso 1 1 calc R U . . .
C125 C -0.0180(4) -0.3767(3) 0.10202(18) 0.0398(13) Uani 1 1 d . . . . .
H12K H -0.060246 -0.346147 0.081218 0.048 Uiso 1 1 calc R U . . .
H12L H -0.064062 -0.405924 0.116594 0.048 Uiso 1 1 calc R U . . .
C126 C 0.0464(5) -0.4166(3) 0.0724(2) 0.0589(18) Uani 1 1 d . . . . .
H12M H 0.002396 -0.437098 0.046293 0.088 Uiso 1 1 calc R U . . .
H12N H 0.082935 -0.449975 0.092182 0.088 Uiso 1 1 calc R U . . .
H12O H 0.095149 -0.388266 0.059556 0.088 Uiso 1 1 calc R U . . .
C127 C 0.0433(4) -0.4145(2) 0.21147(19) 0.0390(12) Uani 1 1 d . . . . .
H12P H -0.021267 -0.431480 0.194779 0.047 Uiso 1 1 calc R U . . .
H12Q H 0.031082 -0.401382 0.243606 0.047 Uiso 1 1 calc R U . . .
C128 C 0.1228(5) -0.4688(3) 0.2157(2) 0.0584(17) Uani 1 1 d . . . . .
H12R H 0.095946 -0.506761 0.230466 0.088 Uiso 1 1 calc R U . . .
H12S H 0.184672 -0.453952 0.235257 0.088 Uiso 1 1 calc R U . . .
H12T H 0.138482 -0.480324 0.184185 0.088 Uiso 1 1 calc R U . . .
C129 C 0.2394(4) -0.2875(3) 0.36145(18) 0.0413(13) Uani 1 1 d . . . . .
H12U H 0.168203 -0.302249 0.354678 0.050 Uiso 1 1 calc R U . . .
H12V H 0.247804 -0.265659 0.392611 0.050 Uiso 1 1 calc R U . . .
C130 C 0.3106(5) -0.3469(3) 0.3638(2) 0.0517(15) Uani 1 1 d . . . . .
H13A H 0.293613 -0.376696 0.388334 0.078 Uiso 1 1 calc R U . . .
H13B H 0.381100 -0.332697 0.371495 0.078 Uiso 1 1 calc R U . . .
H13C H 0.302005 -0.369016 0.333179 0.078 Uiso 1 1 calc R U . . .
C131 C 0.3520(4) -0.1480(3) 0.37410(17) 0.0387(12) Uani 1 1 d . . . . .
H13D H 0.315817 -0.162163 0.400488 0.046 Uiso 1 1 calc R U . . .
H13E H 0.340844 -0.100949 0.369757 0.046 Uiso 1 1 calc R U . . .
C132 C 0.4639(5) -0.1605(3) 0.3871(2) 0.0583(18) Uani 1 1 d . . . . .
H13F H 0.490185 -0.133363 0.414129 0.087 Uiso 1 1 calc R U . . .
H13G H 0.499510 -0.150124 0.360121 0.087 Uiso 1 1 calc R U . . .
H13H H 0.474711 -0.206170 0.395533 0.087 Uiso 1 1 calc R U . . .
C133 C 0.5498(4) -0.0219(2) 0.25661(17) 0.0316(11) Uani 1 1 d . . . . .
H13I H 0.515235 -0.009312 0.283880 0.038 Uiso 1 1 calc R U . . .
H13J H 0.579041 0.017671 0.244295 0.038 Uiso 1 1 calc R U . . .
C134 C 0.6366(4) -0.0698(3) 0.2735(2) 0.0445(14) Uani 1 1 d . . . . .
H13K H 0.684101 -0.049470 0.298348 0.067 Uiso 1 1 calc R U . . .
H13L H 0.672359 -0.081418 0.246827 0.067 Uiso 1 1 calc R U . . .
H13M H 0.608082 -0.108895 0.286063 0.067 Uiso 1 1 calc R U . . .
C135 C 0.5497(4) -0.0109(2) 0.14749(18) 0.0344(11) Uani 1 1 d . . . . .
H13N H 0.515314 0.020373 0.124467 0.041 Uiso 1 1 calc R U . . .
H13O H 0.594291 0.013886 0.171591 0.041 Uiso 1 1 calc R U . . .
C136 C 0.6145(4) -0.0555(3) 0.1220(2) 0.0485(14) Uani 1 1 d . . . . .
H13P H 0.662130 -0.029707 0.106333 0.073 Uiso 1 1 calc R U . . .
H13Q H 0.571001 -0.080733 0.098368 0.073 Uiso 1 1 calc R U . . .
H13R H 0.652456 -0.084791 0.144881 0.073 Uiso 1 1 calc R U . . .
C137 C 0.3649(3) -0.0241(2) 0.07400(15) 0.0235(9) Uani 1 1 d . . . . .
H13S H 0.439149 -0.028803 0.074852 0.028 Uiso 1 1 calc R U . . .
H13T H 0.333080 -0.032259 0.041154 0.028 Uiso 1 1 calc R U . . .
C138 C 0.3415(3) 0.0433(2) 0.08755(15) 0.0231(9) Uani 1 1 d . . . . .
C139 C 0.3462(3) 0.1018(2) 0.06488(15) 0.0254(10) Uani 1 1 d . . . . .
C140 C 0.3834(3) 0.1106(2) 0.01754(16) 0.0282(10) Uani 1 1 d . . . . .
H14A H 0.349514 0.078681 -0.005108 0.034 Uiso 1 1 calc R U . . .
H14B H 0.364455 0.154379 0.005297 0.034 Uiso 1 1 calc R U . . .
C141 C 0.4964(4) 0.1025(4) 0.0205(2) 0.0575(18) Uani 1 1 d . . . . .
H14C H 0.517722 0.111518 -0.010394 0.086 Uiso 1 1 calc R U . . .
H14D H 0.514962 0.058056 0.029973 0.086 Uiso 1 1 calc R U . . .
H14E H 0.530309 0.132678 0.044019 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3068(7) 0.0286(4) 0.4692(3) 0.0371(19) Uani 0.71 1 d . . P A 1
C13 C 0.3851(7) 0.0613(5) 0.4555(3) 0.0396(19) Uani 0.71 1 d . . P A 1
C29 C 0.2817(7) 0.0184(5) 0.5179(3) 0.0423(19) Uani 0.71 1 d . . P A 1
H29A H 0.344546 0.023885 0.540346 0.051 Uiso 0.71 1 calc R U P A 1
H29B H 0.258974 -0.026894 0.520539 0.051 Uiso 0.71 1 calc R U P A 1
C30 C 0.2020(10) 0.0622(5) 0.5329(4) 0.081(4) Uani 0.71 1 d . . P A 1
H30A H 0.201896 0.058606 0.567116 0.122 Uiso 0.71 1 calc R U P A 1
H30B H 0.135368 0.049602 0.516548 0.122 Uiso 0.71 1 calc R U P A 1
H30C H 0.216573 0.106962 0.524759 0.122 Uiso 0.71 1 calc R U P A 1
C31 C 0.4693(9) 0.0970(6) 0.4857(3) 0.052(2) Uani 0.71 1 d . . P A 1
H31A H 0.531446 0.096271 0.470116 0.063 Uiso 0.71 1 calc R U P A 1
H31B H 0.484568 0.075151 0.516752 0.063 Uiso 0.71 1 calc R U P A 1
C32 C 0.4375(10) 0.1680(5) 0.4933(4) 0.090(4) Uani 0.71 1 d . . P A 1
H32A H 0.492349 0.190469 0.513142 0.134 Uiso 0.71 1 calc R U P A 1
H32B H 0.376085 0.168581 0.508787 0.134 Uiso 0.71 1 calc R U P A 1
H32C H 0.424008 0.189801 0.462569 0.134 Uiso 0.71 1 calc R U P A 1
C12A C 0.2777(13) 0.0531(9) 0.4662(6) 0.020(4) Uiso 0.29 1 d . . P A 2
C13A C 0.3584(14) 0.0864(9) 0.4534(7) 0.022(5) Uiso 0.29 1 d . . P A 2
C29A C 0.2444(18) 0.0495(12) 0.5155(8) 0.037(5) Uiso 0.29 1 d . . P A 2
H29C H 0.260757 0.090708 0.532533 0.044 Uiso 0.29 1 calc R U P A 2
H29D H 0.170135 0.042867 0.512625 0.044 Uiso 0.29 1 calc R U P A 2
C30A C 0.2977(19) -0.0051(12) 0.5426(10) 0.061(6) Uiso 0.29 1 d . . P A 2
H30D H 0.367563 0.007713 0.554143 0.092 Uiso 0.29 1 calc R U P A 2
H30E H 0.298428 -0.042906 0.521945 0.092 Uiso 0.29 1 calc R U P A 2
H30F H 0.262157 -0.015937 0.569530 0.092 Uiso 0.29 1 calc R U P A 2
C31A C 0.4385(17) 0.1246(12) 0.4841(8) 0.032(6) Uiso 0.29 1 d . . P A 2
H31C H 0.411470 0.139281 0.512962 0.038 Uiso 0.29 1 calc R U P A 2
H31D H 0.457185 0.163254 0.466690 0.038 Uiso 0.29 1 calc R U P A 2
C32A C 0.5320(18) 0.0827(10) 0.4977(8) 0.046(5) Uiso 0.29 1 d . . P A 2
H32D H 0.585367 0.108603 0.515792 0.069 Uiso 0.29 1 calc R U P A 2
H32E H 0.556347 0.066223 0.469024 0.069 Uiso 0.29 1 calc R U P A 2
H32F H 0.514461 0.046266 0.517049 0.069 Uiso 0.29 1 calc R U P A 2
Cl1 Cl 0.3315(3) -0.27177(14) 0.48594(8) 0.1291(12) Uani 1 1 d . . . . .
C1S C 0.3348(5) -0.2612(3) 0.5454(2) 0.0565(16) Uani 1 1 d . . . . .
H1SA H 0.283213 -0.290455 0.556678 0.068 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45401(16) -0.27907(9) 0.57744(7) 0.0758(5) Uani 1 1 d . . . . .
Cl3 Cl 0.30129(14) -0.17994(10) 0.55676(7) 0.0791(6) Uani 1 1 d . . . . .
C2S C -0.2498(7) -0.2709(4) 0.1604(3) 0.089(3) Uani 1 1 d . . . . .
H2SA H -0.275289 -0.316245 0.162349 0.107 Uiso 1 1 calc R U . . .
Cl4 Cl -0.1375(2) -0.26545(18) 0.19388(11) 0.1384(12) Uani 1 1 d . . . . .
Cl5 Cl -0.2418(2) -0.25258(16) 0.09995(10) 0.1307(10) Uani 1 1 d . . . . .
Cl6 Cl -0.33895(18) -0.21809(12) 0.18033(10) 0.1032(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.916(4) . ?
Ni1 N2 1.926(4) . ?
Ni1 N4 1.927(4) . ?
Ni1 N3 1.938(4) . ?
Ni2 N5 1.935(4) . ?
Ni2 N8 1.935(4) . ?
Ni2 N7 1.935(3) . ?
Ni2 N6 1.945(4) . ?
N1 C4 1.369(5) . ?
N1 C1 1.392(5) . ?
N2 C9 1.376(6) . ?
N2 C6 1.380(6) . ?
N3 C14 1.368(6) . ?
N3 C11 1.378(6) . ?
N4 C16 1.372(6) . ?
N4 C19 1.384(6) . ?
N5 C104 1.376(5) . ?
N5 C101 1.391(6) . ?
N6 C106 1.361(5) . ?
N6 C109 1.379(6) . ?
N7 C111 1.370(6) . ?
N7 C114 1.386(5) . ?
N8 C116 1.362(5) . ?
N8 C119 1.393(6) . ?
N9 C38 1.363(5) . ?
N9 C138 1.373(5) . ?
N9 H9A 0.8800 . ?
C1 C20 1.392(6) . ?
C1 C2 1.483(6) . ?
C2 C3 1.363(6) . ?
C2 C21 1.506(6) . ?
C3 C4 1.428(6) . ?
C3 C23 1.502(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.356(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.453(6) . ?
C7 C8 1.360(7) . ?
C7 C25 1.491(6) . ?
C8 C9 1.436(6) . ?
C8 C27 1.508(7) . ?
C9 C10 1.368(7) . ?
C10 C11 1.367(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.462(9) . ?
C11 C12A 1.469(18) . ?
C14 C15 1.369(7) . ?
C14 C13 1.464(9) . ?
C14 C13A 1.51(2) . ?
C15 C16 1.370(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.426(6) . ?
C17 C18 1.347(6) . ?
C17 C33 1.502(6) . ?
C18 C19 1.463(6) . ?
C18 C35 1.515(6) . ?
C19 C20 1.394(6) . ?
C20 C37 1.503(6) . ?
C21 C22 1.529(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.549(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C34 1.520(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.510(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.514(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.374(6) . ?
C39 C139 1.424(6) . ?
C39 C40 1.509(6) . ?
C40 C41 1.529(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C101 C120 1.411(6) . ?
C101 C102 1.446(6) . ?
C102 C103 1.359(6) . ?
C102 C121 1.508(6) . ?
C103 C104 1.433(6) . ?
C103 C123 1.500(6) . ?
C104 C105 1.373(6) . ?
C105 C106 1.380(6) . ?
C105 H10B 0.9500 . ?
C106 C107 1.444(6) . ?
C107 C108 1.341(7) . ?
C107 C125 1.508(6) . ?
C108 C109 1.452(6) . ?
C108 C127 1.496(7) . ?
C109 C110 1.362(6) . ?
C110 C111 1.378(6) . ?
C110 H11A 0.9500 . ?
C111 C112 1.459(6) . ?
C112 C113 1.351(7) . ?
C112 C129 1.490(7) . ?
C113 C114 1.448(6) . ?
C113 C131 1.501(7) . ?
C114 C115 1.357(6) . ?
C115 C116 1.373(6) . ?
C115 H11B 0.9500 . ?
C116 C117 1.433(6) . ?
C117 C118 1.351(6) . ?
C117 C133 1.494(6) . ?
C118 C119 1.463(6) . ?
C118 C135 1.516(6) . ?
C119 C120 1.388(6) . ?
C120 C137 1.507(6) . ?
C121 C122 1.539(7) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 C124 1.525(7) . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.523(8) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 C128 1.536(8) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C129 C130 1.547(8) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.508(8) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.548(7) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C135 C136 1.512(8) . ?
C135 H13N 0.9900 . ?
C135 H13O 0.9900 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 C138 1.490(6) . ?
C137 H13S 0.9900 . ?
C137 H13T 0.9900 . ?
C138 C139 1.377(6) . ?
C139 C140 1.510(6) . ?
C140 C141 1.504(7) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C12 C13 1.343(11) . ?
C12 C29 1.486(10) . ?
C13 C31 1.512(12) . ?
C29 C30 1.499(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.551(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12A C13A 1.37(3) . ?
C12A C29A 1.53(3) . ?
C13A C31A 1.51(3) . ?
C29A C30A 1.49(3) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.52(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
Cl1 C1S 1.706(7) . ?
C1S Cl2 1.762(7) . ?
C1S Cl3 1.778(7) . ?
C1S H1SA 1.0000 . ?
C2S Cl4 1.667(10) . ?
C2S Cl6 1.761(8) . ?
C2S Cl5 1.784(9) . ?
C2S H2SA 1.0000 . ?

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 Ni1 N2 91.22(15) . . ?
N1 Ni1 N4 88.44(15) . . ?
N2 Ni1 N4 176.10(15) . . ?
N1 Ni1 N3 176.59(17) . . ?
N2 Ni1 N3 88.91(16) . . ?
N4 Ni1 N3 91.66(16) . . ?
N5 Ni2 N8 88.86(15) . . ?
N5 Ni2 N7 172.77(15) . . ?
N8 Ni2 N7 91.17(15) . . ?
N5 Ni2 N6 91.34(15) . . ?
N8 Ni2 N6 173.30(15) . . ?
N7 Ni2 N6 89.46(15) . . ?
C4 N1 C1 105.7(3) . . ?
C4 N1 Ni1 126.2(3) . . ?
C1 N1 Ni1 127.6(3) . . ?
C9 N2 C6 105.1(4) . . ?
C9 N2 Ni1 128.4(3) . . ?
C6 N2 Ni1 126.3(3) . . ?
C14 N3 C11 105.0(4) . . ?
C14 N3 Ni1 126.3(3) . . ?
C11 N3 Ni1 128.6(3) . . ?
C16 N4 C19 106.0(4) . . ?
C16 N4 Ni1 124.9(3) . . ?
C19 N4 Ni1 128.9(3) . . ?
C104 N5 C101 105.2(3) . . ?
C104 N5 Ni2 125.1(3) . . ?
C101 N5 Ni2 128.6(3) . . ?
C106 N6 C109 104.6(4) . . ?
C106 N6 Ni2 127.4(3) . . ?
C109 N6 Ni2 127.9(3) . . ?
C111 N7 C114 105.1(4) . . ?
C111 N7 Ni2 128.8(3) . . ?
C114 N7 Ni2 125.8(3) . . ?
C116 N8 C119 105.6(4) . . ?
C116 N8 Ni2 126.1(3) . . ?
C119 N8 Ni2 128.1(3) . . ?
C38 N9 C138 110.8(4) . . ?
C38 N9 H9A 124.6 . . ?
C138 N9 H9A 124.6 . . ?
N1 C1 C20 123.3(4) . . ?
N1 C1 C2 109.1(4) . . ?
C20 C1 C2 126.4(4) . . ?
C3 C2 C1 105.7(4) . . ?
C3 C2 C21 123.3(4) . . ?
C1 C2 C21 130.7(4) . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 C23 128.3(4) . . ?
C4 C3 C23 124.1(4) . . ?
N1 C4 C5 125.0(4) . . ?
N1 C4 C3 111.6(4) . . ?
C5 C4 C3 123.1(4) . . ?
C6 C5 C4 123.3(4) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C5 C6 N2 124.2(4) . . ?
C5 C6 C7 125.1(4) . . ?
N2 C6 C7 110.3(4) . . ?
C8 C7 C6 106.5(4) . . ?
C8 C7 C25 128.1(4) . . ?
C6 C7 C25 125.2(4) . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 C27 128.4(4) . . ?
C9 C8 C27 124.8(4) . . ?
C10 C9 N2 124.7(4) . . ?
C10 C9 C8 124.0(4) . . ?
N2 C9 C8 111.1(4) . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
C10 C11 N3 123.6(4) . . ?
C10 C11 C12 123.8(5) . . ?
N3 C11 C12 110.9(5) . . ?
C10 C11 C12A 125.2(8) . . ?
N3 C11 C12A 109.8(8) . . ?
N3 C14 C15 124.4(4) . . ?
N3 C14 C13 110.6(5) . . ?
C15 C14 C13 124.8(5) . . ?
N3 C14 C13A 108.5(8) . . ?
C15 C14 C13A 123.4(8) . . ?
C14 C15 C16 124.6(5) . . ?
C14 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
C15 C16 N4 124.9(4) . . ?
C15 C16 C17 124.0(4) . . ?
N4 C16 C17 110.6(4) . . ?
C18 C17 C16 107.4(4) . . ?
C18 C17 C33 128.3(4) . . ?
C16 C17 C33 124.3(4) . . ?
C17 C18 C19 107.0(4) . . ?
C17 C18 C35 122.9(4) . . ?
C19 C18 C35 130.1(4) . . ?
N4 C19 C20 123.7(4) . . ?
N4 C19 C18 108.8(4) . . ?
C20 C19 C18 127.5(4) . . ?
C1 C20 C19 121.1(4) . . ?
C1 C20 C37 120.3(4) . . ?
C19 C20 C37 118.5(4) . . ?
C2 C21 C22 112.0(4) . . ?
C2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
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 . . ?
C3 C23 C24 114.7(4) . . ?
C3 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C3 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.1(4) . . ?
C7 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C7 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.1(5) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C33 C34 112.9(4) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C18 114.0(4) . . ?
C36 C35 H35A 108.7 . . ?
C18 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C18 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C38 115.6(4) . . ?
C20 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C20 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
N9 C38 C39 107.3(4) . . ?
N9 C38 C37 120.6(4) . . ?
C39 C38 C37 131.9(4) . . ?
C38 C39 C139 107.5(4) . . ?
C38 C39 C40 125.1(4) . . ?
C139 C39 C40 127.4(4) . . ?
C39 C40 C41 113.3(4) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C101 C120 122.8(4) . . ?
N5 C101 C102 110.1(4) . . ?
C120 C101 C102 126.9(4) . . ?
C103 C102 C101 106.2(4) . . ?
C103 C102 C121 122.2(4) . . ?
C101 C102 C121 131.5(4) . . ?
C102 C103 C104 107.6(4) . . ?
C102 C103 C123 127.9(4) . . ?
C104 C103 C123 124.1(4) . . ?
C105 C104 N5 124.6(4) . . ?
C105 C104 C103 124.8(4) . . ?
N5 C104 C103 110.4(4) . . ?
C104 C105 C106 124.7(4) . . ?
C104 C105 H10B 117.7 . . ?
C106 C105 H10B 117.7 . . ?
N6 C106 C105 123.4(4) . . ?
N6 C106 C107 111.6(4) . . ?
C105 C106 C107 124.7(4) . . ?
C108 C107 C106 106.6(4) . . ?
C108 C107 C125 128.5(4) . . ?
C106 C107 C125 124.8(4) . . ?
C107 C108 C109 106.5(4) . . ?
C107 C108 C127 128.7(5) . . ?
C109 C108 C127 124.7(4) . . ?
C110 C109 N6 124.6(4) . . ?
C110 C109 C108 124.6(4) . . ?
N6 C109 C108 110.6(4) . . ?
C109 C110 C111 123.9(4) . . ?
C109 C110 H11A 118.1 . . ?
C111 C110 H11A 118.1 . . ?
N7 C111 C110 124.3(4) . . ?
N7 C111 C112 110.7(4) . . ?
C110 C111 C112 124.9(4) . . ?
C113 C112 C111 106.6(4) . . ?
C113 C112 C129 129.0(4) . . ?
C111 C112 C129 124.4(4) . . ?
C112 C113 C114 106.8(4) . . ?
C112 C113 C131 129.6(4) . . ?
C114 C113 C131 123.5(4) . . ?
C115 C114 N7 124.2(4) . . ?
C115 C114 C113 124.4(4) . . ?
N7 C114 C113 110.7(4) . . ?
C114 C115 C116 123.9(4) . . ?
C114 C115 H11B 118.1 . . ?
C116 C115 H11B 118.1 . . ?
N8 C116 C115 125.4(4) . . ?
N8 C116 C117 111.0(4) . . ?
C115 C116 C117 123.5(4) . . ?
C118 C117 C116 107.4(4) . . ?
C118 C117 C133 128.7(4) . . ?
C116 C117 C133 123.8(4) . . ?
C117 C118 C119 106.4(4) . . ?
C117 C118 C135 123.4(4) . . ?
C119 C118 C135 130.1(4) . . ?
C120 C119 N8 122.7(4) . . ?
C120 C119 C118 126.4(4) . . ?
N8 C119 C118 109.0(4) . . ?
C119 C120 C101 122.0(4) . . ?
C119 C120 C137 118.5(4) . . ?
C101 C120 C137 119.1(4) . . ?
C102 C121 C122 113.8(4) . . ?
C102 C121 H12A 108.8 . . ?
C122 C121 H12A 108.8 . . ?
C102 C121 H12B 108.8 . . ?
C122 C121 H12B 108.8 . . ?
H12A C121 H12B 107.7 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C103 C123 C124 112.1(4) . . ?
C103 C123 H12F 109.2 . . ?
C124 C123 H12F 109.2 . . ?
C103 C123 H12G 109.2 . . ?
C124 C123 H12G 109.2 . . ?
H12F C123 H12G 107.9 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C107 C125 C126 112.0(5) . . ?
C107 C125 H12K 109.2 . . ?
C126 C125 H12K 109.2 . . ?
C107 C125 H12L 109.2 . . ?
C126 C125 H12L 109.2 . . ?
H12K C125 H12L 107.9 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C108 C127 C128 113.6(4) . . ?
C108 C127 H12P 108.8 . . ?
C128 C127 H12P 108.8 . . ?
C108 C127 H12Q 108.8 . . ?
C128 C127 H12Q 108.8 . . ?
H12P C127 H12Q 107.7 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C112 C129 C130 112.4(4) . . ?
C112 C129 H12U 109.1 . . ?
C130 C129 H12U 109.1 . . ?
C112 C129 H12V 109.1 . . ?
C130 C129 H12V 109.1 . . ?
H12U C129 H12V 107.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C113 C131 C132 112.9(4) . . ?
C113 C131 H13D 109.0 . . ?
C132 C131 H13D 109.0 . . ?
C113 C131 H13E 109.0 . . ?
C132 C131 H13E 109.0 . . ?
H13D C131 H13E 107.8 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C117 C133 C134 112.3(4) . . ?
C117 C133 H13I 109.2 . . ?
C134 C133 H13I 109.2 . . ?
C117 C133 H13J 109.2 . . ?
C134 C133 H13J 109.2 . . ?
H13I C133 H13J 107.9 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C136 C135 C118 113.9(4) . . ?
C136 C135 H13N 108.8 . . ?
C118 C135 H13N 108.8 . . ?
C136 C135 H13O 108.8 . . ?
C118 C135 H13O 108.8 . . ?
H13N C135 H13O 107.7 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C138 C137 C120 112.6(3) . . ?
C138 C137 H13S 109.1 . . ?
C120 C137 H13S 109.1 . . ?
C138 C137 H13T 109.1 . . ?
C120 C137 H13T 109.1 . . ?
H13S C137 H13T 107.8 . . ?
N9 C138 C139 106.8(4) . . ?
N9 C138 C137 120.7(4) . . ?
C139 C138 C137 132.5(4) . . ?
C138 C139 C39 107.5(4) . . ?
C138 C139 C140 124.6(4) . . ?
C39 C139 C140 127.8(4) . . ?
C141 C140 C139 112.3(4) . . ?
C141 C140 H14A 109.1 . . ?
C139 C140 H14A 109.1 . . ?
C141 C140 H14B 109.1 . . ?
C139 C140 H14B 109.1 . . ?
H14A C140 H14B 107.9 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C13 C12 C11 106.1(6) . . ?
C13 C12 C29 128.4(8) . . ?
C11 C12 C29 125.0(7) . . ?
C12 C13 C14 107.1(7) . . ?
C12 C13 C31 128.7(7) . . ?
C14 C13 C31 123.7(7) . . ?
C12 C29 C30 115.9(9) . . ?
C12 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C12 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 110.2(11) . . ?
C13 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C13 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13A C12A C11 106.0(14) . . ?
C13A C12A C29A 127.2(17) . . ?
C11 C12A C29A 125.9(15) . . ?
C12A C13A C14 105.7(15) . . ?
C12A C13A C31A 128.9(18) . . ?
C14 C13A C31A 123.9(16) . . ?
C30A C29A C12A 110(2) . . ?
C30A C29A H29C 109.7 . . ?
C12A C29A H29C 109.7 . . ?
C30A C29A H29D 109.7 . . ?
C12A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C13A C31A C32A 110(2) . . ?
C13A C31A H31C 109.7 . . ?
C32A C31A H31C 109.7 . . ?
C13A C31A H31D 109.7 . . ?
C32A C31A H31D 109.7 . . ?
H31C C31A H31D 108.2 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Cl1 C1S Cl2 113.0(4) . . ?
Cl1 C1S Cl3 109.2(3) . . ?
Cl2 C1S Cl3 109.5(3) . . ?
Cl1 C1S H1SA 108.3 . . ?
Cl2 C1S H1SA 108.3 . . ?
Cl3 C1S H1SA 108.3 . . ?
Cl4 C2S Cl6 111.3(5) . . ?
Cl4 C2S Cl5 112.0(4) . . ?
Cl6 C2S Cl5 108.0(5) . . ?
Cl4 C2S H2SA 108.5 . . ?
Cl6 C2S H2SA 108.5 . . ?
Cl5 C2S H2SA 108.5 . . ?

_refine_diff_density_max         1.424
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.118



# start Validation Reply Form
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Ni1       1.65 eA-3  
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak close to metal centre. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2212083'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_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            'C83 H101 Cl10 Fe2 N9 Ni2'
_chemical_formula_weight         1808.34

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'
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'
Ni Ni 0.3393 1.1124 '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                   11.611(5)
_cell_length_b                   16.277(5)
_cell_length_c                   25.683(5)
_cell_angle_alpha                78.362(5)
_cell_angle_beta                 80.479(5)
_cell_angle_gamma                69.654(5)
_cell_volume                     4433(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43586
_diffrn_reflns_av_unetI/netI     0.1911
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15706
_reflns_number_gt                8441
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.0637P)²+30.1806P] 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         15706
_refine_ls_number_parameters     960
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.1040
_refine_ls_wR_factor_ref         0.2220
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_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
Ni1 Ni 0.28495(10) 0.08328(7) 0.91832(4) 0.0224(3) Uani 1 1 d . . . . .
Ni2 Ni 0.12816(9) 0.37295(7) 0.59306(4) 0.0167(3) Uani 1 1 d . . . . .
N1 N 0.3232(6) 0.1300(4) 0.8460(2) 0.0164(15) Uani 1 1 d . . . . .
N2 N 0.1540(6) 0.1908(4) 0.9268(2) 0.0206(16) Uani 1 1 d . . . . .
N3 N 0.2501(7) 0.0350(5) 0.9906(3) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.4238(6) -0.0214(4) 0.9102(3) 0.0239(17) Uani 1 1 d . . . . .
N5 N 0.0919(6) 0.2979(4) 0.5539(2) 0.0157(15) Uani 1 1 d . . . . .
N6 N 0.1688(6) 0.4422(4) 0.5281(2) 0.0165(15) Uani 1 1 d . . . . .
N7 N 0.1441(6) 0.4551(4) 0.6326(2) 0.0147(15) Uani 1 1 d . . . . .
N8 N 0.0873(6) 0.3037(4) 0.6579(2) 0.0169(15) Uani 1 1 d . . . . .
N9 N 0.3075(6) 0.0296(4) 0.7073(2) 0.0177(16) Uani 1 1 d . . . . .
H9A H 0.276181 0.079217 0.720954 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3859(7) 0.0867(5) 0.8057(3) 0.0181(19) Uani 1 1 d . . . . .
C2 C 0.4101(7) 0.1453(5) 0.7582(3) 0.0196(19) Uani 1 1 d . . . . .
C3 C 0.3563(7) 0.2283(6) 0.7704(3) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.2963(7) 0.2193(5) 0.8240(3) 0.0183(19) Uani 1 1 d . . . . .
C5 C 0.2128(7) 0.2853(5) 0.8487(3) 0.020(2) Uani 1 1 d . . . . .
H5A H 0.206049 0.344708 0.833100 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1348(8) 0.2719(5) 0.8962(3) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.0249(8) 0.3358(5) 0.9154(3) 0.026(2) Uani 1 1 d . . . . .
C8 C -0.0282(7) 0.2924(5) 0.9576(3) 0.020(2) Uani 1 1 d . . . . .
C9 C 0.0548(8) 0.2020(5) 0.9661(3) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.0472(8) 0.1392(6) 1.0102(3) 0.028(2) Uani 1 1 d . . . . .
H10A H -0.028022 0.149948 1.032999 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1405(9) 0.0632(6) 1.0231(3) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.1466(11) 0.0067(7) 1.0743(4) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.2430(19) -0.0627(13) 1.0714(6) 0.024(5) Uani 0.55(3) 1 d . . P A 1
C31 C 0.2965(19) -0.1425(13) 1.1139(6) 0.037(6) Uani 0.55(3) 1 d . . P A 1
H31A H 0.228052 -0.155807 1.138629 0.044 Uiso 0.55(3) 1 calc R U P A 1
H31B H 0.342219 -0.195035 1.096266 0.044 Uiso 0.55(3) 1 calc R U P A 1
C32 C 0.3798(19) -0.1257(14) 1.1445(9) 0.044(6) Uani 0.55(3) 1 d . . P A 1
H32A H 0.403732 -0.174740 1.174088 0.066 Uiso 0.55(3) 1 calc R U P A 1
H32B H 0.337621 -0.070172 1.158896 0.066 Uiso 0.55(3) 1 calc R U P A 1
H32C H 0.453789 -0.121118 1.121143 0.066 Uiso 0.55(3) 1 calc R U P A 1
C13A C 0.286(2) -0.0388(15) 1.0761(8) 0.019(6) Uiso 0.45(3) 1 d . . P A 2
C31A C 0.356(2) -0.1043(16) 1.1212(10) 0.025(7) Uiso 0.45(3) 1 d . . P A 2
H31C H 0.312224 -0.088268 1.156125 0.030 Uiso 0.45(3) 1 calc R U P A 2
H31D H 0.439818 -0.100714 1.118442 0.030 Uiso 0.45(3) 1 calc R U P A 2
C32A C 0.364(2) -0.2015(17) 1.1180(9) 0.036(7) Uiso 0.45(3) 1 d . . P A 2
H32D H 0.406677 -0.242252 1.147672 0.053 Uiso 0.45(3) 1 calc R U P A 2
H32E H 0.409974 -0.218179 1.083991 0.053 Uiso 0.45(3) 1 calc R U P A 2
H32F H 0.280577 -0.204773 1.120191 0.053 Uiso 0.45(3) 1 calc R U P A 2
C14 C 0.3253(11) -0.0339(7) 1.0211(4) 0.062(4) Uani 1 1 d . U . . .
C15 C 0.4431(10) -0.0840(7) 1.0020(4) 0.062(3) Uani 1 1 d . U . . .
H15A H 0.494153 -0.124814 1.027513 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4905(9) -0.0796(6) 0.9510(3) 0.041(3) Uani 1 1 d . . . . .
C17 C 0.5993(8) -0.1416(6) 0.9278(3) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.5937(8) -0.1278(5) 0.8744(3) 0.024(2) Uani 1 1 d . . . . .
C19 C 0.4804(7) -0.0513(5) 0.8647(3) 0.020(2) Uani 1 1 d . . . . .
C20 C 0.4361(7) -0.0092(5) 0.8136(3) 0.0185(19) Uani 1 1 d . . . . .
C21 C 0.4936(7) 0.1186(6) 0.7083(3) 0.024(2) Uani 1 1 d . . . . .
H21A H 0.445993 0.145329 0.677011 0.028 Uiso 1 1 calc R U . . .
H21B H 0.519480 0.053348 0.710817 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6077(8) 0.1466(6) 0.6993(4) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.660901 0.122887 0.668298 0.055 Uiso 1 1 calc R U . . .
H22B H 0.652768 0.123531 0.731035 0.055 Uiso 1 1 calc R U . . .
H22C H 0.583206 0.211505 0.692727 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3589(8) 0.3154(6) 0.7379(3) 0.030(2) Uani 1 1 d . . . . .
H23A H 0.274291 0.358669 0.740202 0.036 Uiso 1 1 calc R U . . .
H23B H 0.383992 0.307502 0.700026 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4470(10) 0.3541(7) 0.7559(4) 0.044(3) Uani 1 1 d . . . . .
H24A H 0.443089 0.411085 0.733361 0.066 Uiso 1 1 calc R U . . .
H24B H 0.531559 0.312816 0.752414 0.066 Uiso 1 1 calc R U . . .
H24C H 0.422237 0.362924 0.793247 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0230(10) 0.4330(6) 0.8920(4) 0.048(3) Uani 1 1 d . . . . .
H25A H -0.005154 0.439672 0.852567 0.058 Uiso 1 1 calc R U . . .
H25B H -0.113772 0.455562 0.900560 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0348(16) 0.4871(7) 0.9133(6) 0.106(6) Uani 1 1 d . . . . .
H26A H 0.003666 0.549180 0.896495 0.160 Uiso 1 1 calc R U . . .
H26B H 0.124744 0.464404 0.905205 0.160 Uiso 1 1 calc R U . . .
H26C H 0.013869 0.482910 0.952075 0.160 Uiso 1 1 calc R U . . .
C27 C -0.1508(8) 0.3266(6) 0.9905(3) 0.039(3) Uani 1 1 d . . . . .
H27A H -0.179152 0.392313 0.984088 0.046 Uiso 1 1 calc R U . . .
H27B H -0.139145 0.306750 1.028884 0.046 Uiso 1 1 calc R U . . .
C28 C -0.2514(9) 0.2946(8) 0.9772(4) 0.054(3) Uani 1 1 d . . . . .
H28A H -0.329215 0.319981 0.998756 0.080 Uiso 1 1 calc R U . . .
H28B H -0.225878 0.229682 0.985288 0.080 Uiso 1 1 calc R U . . .
H28C H -0.262989 0.313641 0.939198 0.080 Uiso 1 1 calc R U . . .
C29 C 0.0444(10) 0.0134(6) 1.1180(4) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.003615 0.076429 1.122320 0.053 Uiso 1 1 calc R U . . .
H29B H 0.078868 -0.019222 1.151928 0.053 Uiso 1 1 calc R U . . .
C30 C -0.0517(12) -0.0243(7) 1.1073(4) 0.060(4) Uani 1 1 d . . . . .
H30A H -0.117126 -0.018757 1.137133 0.090 Uiso 1 1 calc R U . . .
H30B H -0.012011 -0.087035 1.103613 0.090 Uiso 1 1 calc R U . . .
H30C H -0.087532 0.008687 1.074209 0.090 Uiso 1 1 calc R U . . .
C33 C 0.6983(9) -0.2099(7) 0.9596(4) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.780124 -0.211756 0.940178 0.062 Uiso 1 1 calc R U . . .
H33B H 0.693504 -0.190909 0.994371 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6893(13) -0.3020(8) 0.9697(5) 0.089(5) Uani 1 1 d . . . . .
H34A H 0.760629 -0.343467 0.987389 0.134 Uiso 1 1 calc R U . . .
H34B H 0.688277 -0.319878 0.935607 0.134 Uiso 1 1 calc R U . . .
H34C H 0.613152 -0.302437 0.992656 0.134 Uiso 1 1 calc R U . . .
C35 C 0.6916(8) -0.1723(6) 0.8340(3) 0.028(2) Uani 1 1 d . . . . .
H35A H 0.653743 -0.196454 0.811358 0.034 Uiso 1 1 calc R U . . .
H35B H 0.754096 -0.222922 0.852859 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7558(8) -0.1113(6) 0.7982(4) 0.035(2) Uani 1 1 d . . . . .
H36A H 0.821930 -0.145352 0.774189 0.053 Uiso 1 1 calc R U . . .
H36B H 0.791138 -0.085448 0.820250 0.053 Uiso 1 1 calc R U . . .
H36C H 0.695920 -0.063793 0.776947 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0941(7) 0.2146(5) 0.5703(3) 0.0158(18) Uani 1 1 d . . . . .
C42 C 0.0506(7) 0.1831(5) 0.5298(3) 0.0176(19) Uani 1 1 d . . . . .
C43 C 0.0239(7) 0.2504(5) 0.4893(3) 0.0190(19) Uani 1 1 d . . . . .
C44 C 0.0572(7) 0.3211(6) 0.5019(3) 0.023(2) Uani 1 1 d . . . . .
C45 C 0.0804(7) 0.3895(5) 0.4672(3) 0.021(2) Uani 1 1 d . . . . .
H45A H 0.051458 0.403095 0.433006 0.025 Uiso 1 1 calc R U . . .
C46 C 0.1452(7) 0.4423(5) 0.4787(3) 0.0163(19) Uani 1 1 d . . . . .
C47 C 0.2039(7) 0.4951(5) 0.4384(3) 0.0179(19) Uani 1 1 d . . . . .
C48 C 0.2686(7) 0.5251(5) 0.4659(3) 0.021(2) Uani 1 1 d . . . . .
C49 C 0.2413(7) 0.4965(5) 0.5223(3) 0.0182(19) Uani 1 1 d . . . . .
C50 C 0.2642(7) 0.5258(5) 0.5642(3) 0.0167(18) Uani 1 1 d . . . . .
H50A H 0.321986 0.557083 0.557730 0.020 Uiso 1 1 calc R U . . .
C51 C 0.2078(7) 0.5126(5) 0.6162(3) 0.0178(19) Uani 1 1 d . . . . .
C52 C 0.1970(7) 0.5644(5) 0.6573(3) 0.020(2) Uani 1 1 d . . . . .
C53 C 0.1213(7) 0.5372(5) 0.6992(3) 0.0182(19) Uani 1 1 d . . . . .
C54 C 0.0917(7) 0.4677(5) 0.6833(3) 0.0155(18) Uani 1 1 d . . . . .
C55 C 0.0355(7) 0.4119(5) 0.7170(3) 0.0167(19) Uani 1 1 d . . . . .
H55A H -0.006944 0.429838 0.749918 0.020 Uiso 1 1 calc R U . . .
C56 C 0.0369(7) 0.3327(5) 0.7063(3) 0.0180(19) Uani 1 1 d . . . . .
C57 C 0.0056(7) 0.2625(6) 0.7430(3) 0.021(2) Uani 1 1 d . . . . .
C58 C 0.0463(7) 0.1888(5) 0.7184(3) 0.021(2) Uani 1 1 d . . . . .
C59 C 0.0979(7) 0.2163(5) 0.6652(3) 0.0155(18) Uani 1 1 d . . . . .
C60 C 0.1335(7) 0.1672(5) 0.6215(3) 0.0153(18) Uani 1 1 d . . . . .
C61 C 0.0293(8) 0.0958(6) 0.5344(3) 0.026(2) Uani 1 1 d . . . . .
H61A H 0.110046 0.047870 0.535410 0.031 Uiso 1 1 calc R U . . .
H61B H -0.006374 0.095683 0.501998 0.031 Uiso 1 1 calc R U . . .
C62 C -0.0563(8) 0.0749(6) 0.5836(4) 0.031(2) Uani 1 1 d . . . . .
H62A H -0.074527 0.021448 0.581173 0.047 Uiso 1 1 calc R U . . .
H62B H -0.133390 0.124898 0.585275 0.047 Uiso 1 1 calc R U . . .
H62C H -0.015675 0.064938 0.615982 0.047 Uiso 1 1 calc R U . . .
C63 C -0.0232(8) 0.2516(5) 0.4385(3) 0.023(2) Uani 1 1 d . . . . .
H63A H -0.058957 0.313986 0.421582 0.027 Uiso 1 1 calc R U . . .
H63B H -0.090155 0.224998 0.446781 0.027 Uiso 1 1 calc R U . . .
C64 C 0.0752(9) 0.2021(7) 0.3991(4) 0.042(3) Uani 1 1 d . . . . .
H64A H 0.037076 0.199685 0.368401 0.063 Uiso 1 1 calc R U . . .
H64B H 0.115972 0.141611 0.416519 0.063 Uiso 1 1 calc R U . . .
H64C H 0.136279 0.232742 0.386998 0.063 Uiso 1 1 calc R U . . .
C65 C 0.1986(8) 0.5081(6) 0.3793(3) 0.029(2) Uani 1 1 d . . . . .
H65A H 0.229813 0.557505 0.362042 0.035 Uiso 1 1 calc R U . . .
H65B H 0.111326 0.525534 0.372271 0.035 Uiso 1 1 calc R U . . .
C66 C 0.2730(9) 0.4262(7) 0.3539(4) 0.040(3) Uani 1 1 d . . . . .
H66A H 0.270246 0.440356 0.315120 0.060 Uiso 1 1 calc R U . . .
H66B H 0.237780 0.378494 0.368315 0.060 Uiso 1 1 calc R U . . .
H66C H 0.358888 0.406807 0.362001 0.060 Uiso 1 1 calc R U . . .
C67 C 0.3487(7) 0.5815(5) 0.4434(3) 0.022(2) Uani 1 1 d . . . . .
H67A H 0.396458 0.561484 0.409940 0.026 Uiso 1 1 calc R U . . .
H67B H 0.408323 0.572793 0.469045 0.026 Uiso 1 1 calc R U . . .
C68 C 0.2765(9) 0.6800(6) 0.4314(4) 0.036(2) Uani 1 1 d . . . . .
H68A H 0.333697 0.712902 0.416061 0.054 Uiso 1 1 calc R U . . .
H68B H 0.232005 0.701072 0.464628 0.054 Uiso 1 1 calc R U . . .
H68C H 0.217242 0.689281 0.405966 0.054 Uiso 1 1 calc R U . . .
C69 C 0.2587(7) 0.6317(5) 0.6544(3) 0.023(2) Uani 1 1 d . . . . .
H69A H 0.211455 0.673359 0.679559 0.027 Uiso 1 1 calc R U . . .
H69B H 0.257168 0.666184 0.617882 0.027 Uiso 1 1 calc R U . . .
C70 C 0.3923(8) 0.5910(6) 0.6677(4) 0.036(2) Uani 1 1 d . . . . .
H70A H 0.430473 0.637634 0.661741 0.053 Uiso 1 1 calc R U . . .
H70B H 0.438217 0.546393 0.644715 0.053 Uiso 1 1 calc R U . . .
H70C H 0.393881 0.562930 0.705234 0.053 Uiso 1 1 calc R U . . .
C71 C 0.0777(8) 0.5722(5) 0.7510(3) 0.026(2) Uani 1 1 d . . . . .
H71A H 0.135179 0.600914 0.757597 0.031 Uiso 1 1 calc R U . . .
H71B H 0.079690 0.521905 0.780312 0.031 Uiso 1 1 calc R U . . .
C72 C -0.0530(10) 0.6390(8) 0.7521(4) 0.066(4) Uani 1 1 d . . . . .
H72A H -0.078711 0.656671 0.787679 0.099 Uiso 1 1 calc R U . . .
H72B H -0.109936 0.611859 0.744139 0.099 Uiso 1 1 calc R U . . .
H72C H -0.054054 0.691452 0.725342 0.099 Uiso 1 1 calc R U . . .
C73 C -0.0633(8) 0.2734(6) 0.7974(3) 0.031(2) Uani 1 1 d . . . . .
H73A H -0.020256 0.297908 0.817403 0.037 Uiso 1 1 calc R U . . .
H73B H -0.062878 0.214441 0.817261 0.037 Uiso 1 1 calc R U . . .
C74 C -0.1973(8) 0.3348(7) 0.7947(4) 0.045(3) Uani 1 1 d . . . . .
H74A H -0.239645 0.337262 0.830989 0.067 Uiso 1 1 calc R U . . .
H74B H -0.239729 0.311861 0.773962 0.067 Uiso 1 1 calc R U . . .
H74C H -0.198313 0.394472 0.777502 0.067 Uiso 1 1 calc R U . . .
C75 C 0.0233(7) 0.1020(5) 0.7383(3) 0.022(2) Uani 1 1 d . . . . .
H75A H 0.046614 0.080108 0.775234 0.027 Uiso 1 1 calc R U . . .
H75B H 0.076010 0.057768 0.715549 0.027 Uiso 1 1 calc R U . . .
C76 C -0.1126(8) 0.1111(6) 0.7378(4) 0.031(2) Uani 1 1 d . . . . .
H76A H -0.123485 0.052859 0.749667 0.046 Uiso 1 1 calc R U . . .
H76B H -0.136435 0.133918 0.701456 0.046 Uiso 1 1 calc R U . . .
H76C H -0.164616 0.152189 0.761964 0.046 Uiso 1 1 calc R U . . .
C77 C 0.2071(7) 0.0804(5) 0.6221(3) 0.0173(19) Uani 1 1 d . . . . .
H77A H 0.207352 0.057771 0.590697 0.021 Uiso 1 1 calc R U . . .
C78 C 0.2831(7) 0.0171(5) 0.6597(3) 0.0167(18) Uani 1 1 d . . . . .
C79 C 0.3508(7) -0.0707(5) 0.6520(3) 0.0203(19) Uani 1 1 d . . . . .
C80 C 0.4141(7) -0.1110(5) 0.6964(3) 0.021(2) Uani 1 1 d . . . . .
C81 C 0.3890(7) -0.0479(5) 0.7304(3) 0.0190(19) Uani 1 1 d . . . . .
C82 C 0.4419(7) -0.0625(5) 0.7781(3) 0.020(2) Uani 1 1 d . . . . .
H82A H 0.492387 -0.122205 0.787591 0.024 Uiso 1 1 calc R U . . .
C83 C 0.3484(8) -0.1110(5) 0.6053(3) 0.024(2) Uani 1 1 d . . . . .
H83A H 0.421117 -0.165283 0.603435 0.029 Uiso 1 1 calc R U . . .
H83B H 0.354594 -0.068825 0.572118 0.029 Uiso 1 1 calc R U . . .
C84 C 0.2300(8) -0.1350(6) 0.6084(4) 0.034(2) Uani 1 1 d . . . . .
H84A H 0.230834 -0.158819 0.576149 0.051 Uiso 1 1 calc R U . . .
H84B H 0.157659 -0.081765 0.611089 0.051 Uiso 1 1 calc R U . . .
H84C H 0.226214 -0.179734 0.639934 0.051 Uiso 1 1 calc R U . . .
C85 C 0.5010(8) -0.2043(6) 0.7061(3) 0.028(2) Uani 1 1 d . . . . .
H85A H 0.478016 -0.242116 0.686672 0.034 Uiso 1 1 calc R U . . .
H85B H 0.493738 -0.227894 0.744704 0.034 Uiso 1 1 calc R U . . .
C86 C 0.6336(8) -0.2080(7) 0.6875(4) 0.045(3) Uani 1 1 d . . . . .
H86A H 0.688209 -0.269678 0.693602 0.068 Uiso 1 1 calc R U . . .
H86B H 0.657379 -0.172309 0.707570 0.068 Uiso 1 1 calc R U . . .
H86C H 0.640815 -0.184519 0.649262 0.068 Uiso 1 1 calc R U . . .
Fe1 Fe 0.18308(13) -0.24050(10) 0.82662(6) 0.0418(4) Uani 1 1 d . . . . .
Cl1 Cl 0.0220(2) -0.26748(16) 0.87418(9) 0.0386(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3143(3) -0.3593(3) 0.79970(17) 0.1037(15) Uani 1 1 d . . . . .
Cl3 Cl 0.1194(3) -0.1402(3) 0.75709(12) 0.0840(11) Uani 1 1 d . . . . .
Cl4 Cl 0.2770(3) -0.19205(19) 0.87543(11) 0.0524(7) Uani 1 1 d . . . . .
Fe2 Fe 0.48426(11) 0.21246(8) 0.52071(5) 0.0270(3) Uani 1 1 d . . . . .
Cl5 Cl 0.5331(2) 0.31704(17) 0.46209(9) 0.0445(7) Uani 1 1 d . . . . .
Cl6 Cl 0.6482(2) 0.10178(18) 0.54151(11) 0.0533(8) Uani 1 1 d . . . . .
Cl7 Cl 0.3592(2) 0.16803(19) 0.48698(10) 0.0464(7) Uani 1 1 d . . . . .
Cl8 Cl 0.3929(2) 0.27253(15) 0.59237(8) 0.0342(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.900(7) . ?
Ni1 N2 1.902(6) . ?
Ni1 N1 1.903(6) . ?
Ni1 N4 1.915(7) . ?
Ni2 N8 1.903(6) . ?
Ni2 N6 1.905(6) . ?
Ni2 N7 1.907(6) . ?
Ni2 N5 1.916(6) . ?
N1 C1 1.337(10) . ?
N1 C4 1.393(9) . ?
N2 C6 1.357(10) . ?
N2 C9 1.386(10) . ?
N3 C14 1.351(11) . ?
N3 C11 1.386(11) . ?
N4 C19 1.336(10) . ?
N4 C16 1.397(10) . ?
N5 C41 1.330(9) . ?
N5 C44 1.399(9) . ?
N6 C46 1.340(9) . ?
N6 C49 1.390(10) . ?
N7 C51 1.349(9) . ?
N7 C54 1.367(9) . ?
N8 C59 1.361(9) . ?
N8 C56 1.383(9) . ?
N9 C78 1.369(9) . ?
N9 C81 1.376(10) . ?
N9 H9A 0.8800 . ?
C1 C2 1.441(10) . ?
C1 C20 1.448(11) . ?
C2 C3 1.353(11) . ?
C2 C21 1.514(11) . ?
C3 C4 1.441(11) . ?
C3 C23 1.500(11) . ?
C4 C5 1.357(11) . ?
C5 C6 1.423(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.424(11) . ?
C7 C8 1.352(11) . ?
C7 C25 1.513(12) . ?
C8 C9 1.448(11) . ?
C8 C27 1.514(11) . ?
C9 C10 1.378(11) . ?
C10 C11 1.355(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.442(11) . ?
C12 C13 1.289(18) . ?
C12 C29 1.483(13) . ?
C12 C13A 1.53(2) . ?
C13 C31 1.53(2) . ?
C13 C14 1.57(2) . ?
C31 C32 1.47(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C13A C14 1.41(2) . ?
C13A C31A 1.53(3) . ?
C31A C32A 1.57(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C14 C15 1.394(14) . ?
C15 C16 1.331(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.442(12) . ?
C17 C18 1.352(11) . ?
C17 C33 1.510(12) . ?
C18 C19 1.479(11) . ?
C18 C35 1.496(11) . ?
C19 C20 1.440(10) . ?
C20 C82 1.360(11) . ?
C21 C22 1.514(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.541(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.501(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.543(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 C34 1.506(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.520(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C60 1.440(10) . ?
C41 C42 1.474(11) . ?
C42 C43 1.337(10) . ?
C42 C61 1.503(11) . ?
C43 C44 1.443(11) . ?
C43 C63 1.490(11) . ?
C44 C45 1.355(11) . ?
C45 C46 1.421(11) . ?
C45 H45A 0.9500 . ?
C46 C47 1.446(10) . ?
C47 C48 1.368(11) . ?
C47 C65 1.498(10) . ?
C48 C49 1.446(10) . ?
C48 C67 1.498(11) . ?
C49 C50 1.359(11) . ?
C50 C51 1.398(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.441(11) . ?
C52 C53 1.377(11) . ?
C52 C69 1.489(11) . ?
C53 C54 1.438(11) . ?
C53 C71 1.494(11) . ?
C54 C55 1.381(10) . ?
C55 C56 1.367(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.439(11) . ?
C57 C58 1.369(11) . ?
C57 C73 1.502(11) . ?
C58 C59 1.447(10) . ?
C58 C75 1.501(11) . ?
C59 C60 1.432(11) . ?
C60 C77 1.372(10) . ?
C61 C62 1.532(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.510(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.521(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.522(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.527(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.529(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.533(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.535(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.422(10) . ?
C77 H77A 0.9500 . ?
C78 C79 1.408(11) . ?
C79 C80 1.383(11) . ?
C79 C83 1.486(11) . ?
C80 C81 1.404(11) . ?
C80 C85 1.501(11) . ?
C81 C82 1.402(11) . ?
C82 H82A 0.9500 . ?
C83 C84 1.541(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.518(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Fe1 Cl2 2.164(4) . ?
Fe1 Cl1 2.187(3) . ?
Fe1 Cl3 2.196(3) . ?
Fe1 Cl4 2.199(3) . ?
Fe2 Cl6 2.172(3) . ?
Fe2 Cl7 2.186(3) . ?
Fe2 Cl8 2.197(3) . ?
Fe2 Cl5 2.200(3) . ?

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 90.8(3) . . ?
N3 Ni1 N1 178.8(3) . . ?
N2 Ni1 N1 90.3(3) . . ?
N3 Ni1 N4 90.0(3) . . ?
N2 Ni1 N4 176.5(3) . . ?
N1 Ni1 N4 89.0(3) . . ?
N8 Ni2 N6 179.9(3) . . ?
N8 Ni2 N7 90.1(3) . . ?
N6 Ni2 N7 90.0(3) . . ?
N8 Ni2 N5 89.2(3) . . ?
N6 Ni2 N5 90.7(3) . . ?
N7 Ni2 N5 173.3(3) . . ?
C1 N1 C4 104.4(6) . . ?
C1 N1 Ni1 129.0(5) . . ?
C4 N1 Ni1 126.6(5) . . ?
C6 N2 C9 105.0(7) . . ?
C6 N2 Ni1 128.8(6) . . ?
C9 N2 Ni1 126.3(5) . . ?
C14 N3 C11 105.4(7) . . ?
C14 N3 Ni1 127.8(7) . . ?
C11 N3 Ni1 126.8(6) . . ?
C19 N4 C16 106.1(7) . . ?
C19 N4 Ni1 127.5(5) . . ?
C16 N4 Ni1 126.4(6) . . ?
C41 N5 C44 106.5(6) . . ?
C41 N5 Ni2 127.4(5) . . ?
C44 N5 Ni2 126.1(5) . . ?
C46 N6 C49 106.2(6) . . ?
C46 N6 Ni2 127.9(5) . . ?
C49 N6 Ni2 125.6(5) . . ?
C51 N7 C54 106.4(6) . . ?
C51 N7 Ni2 127.2(5) . . ?
C54 N7 Ni2 126.3(5) . . ?
C59 N8 C56 106.4(6) . . ?
C59 N8 Ni2 126.6(5) . . ?
C56 N8 Ni2 127.0(5) . . ?
C78 N9 C81 108.9(6) . . ?
C78 N9 H9A 125.5 . . ?
C81 N9 H9A 125.5 . . ?
N1 C1 C2 112.8(7) . . ?
N1 C1 C20 121.0(7) . . ?
C2 C1 C20 125.7(7) . . ?
C3 C2 C1 105.7(7) . . ?
C3 C2 C21 127.1(7) . . ?
C1 C2 C21 126.7(7) . . ?
C2 C3 C4 106.7(7) . . ?
C2 C3 C23 129.6(8) . . ?
C4 C3 C23 123.7(8) . . ?
C5 C4 N1 122.7(7) . . ?
C5 C4 C3 126.6(7) . . ?
N1 C4 C3 110.2(7) . . ?
C4 C5 C6 124.6(8) . . ?
C4 C5 H5A 117.7 . . ?
C6 C5 H5A 117.7 . . ?
N2 C6 C5 121.6(8) . . ?
N2 C6 C7 111.9(7) . . ?
C5 C6 C7 126.4(8) . . ?
C8 C7 C6 106.7(7) . . ?
C8 C7 C25 127.2(8) . . ?
C6 C7 C25 126.1(8) . . ?
C7 C8 C9 106.6(7) . . ?
C7 C8 C27 129.1(7) . . ?
C9 C8 C27 124.3(8) . . ?
C10 C9 N2 124.0(8) . . ?
C10 C9 C8 125.7(8) . . ?
N2 C9 C8 109.8(7) . . ?
C11 C10 C9 124.0(8) . . ?
C11 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
C10 C11 N3 123.9(8) . . ?
C10 C11 C12 125.1(8) . . ?
N3 C11 C12 110.6(8) . . ?
C13 C12 C11 108.5(10) . . ?
C13 C12 C29 123.7(11) . . ?
C11 C12 C29 125.8(9) . . ?
C11 C12 C13A 102.3(11) . . ?
C29 C12 C13A 129.9(11) . . ?
C12 C13 C31 130.9(14) . . ?
C12 C13 C14 103.7(13) . . ?
C31 C13 C14 121.9(14) . . ?
C32 C31 C13 112(2) . . ?
C32 C31 H31A 109.2 . . ?
C13 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C13 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C13A C31A 126.5(17) . . ?
C14 C13A C12 100.0(15) . . ?
C31A C13A C12 129.0(17) . . ?
C13A C31A C32A 111(2) . . ?
C13A C31A H31C 109.5 . . ?
C32A C31A H31C 109.5 . . ?
C13A C31A H31D 109.5 . . ?
C32A C31A H31D 109.5 . . ?
H31C C31A H31D 108.1 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3 C14 C15 123.2(9) . . ?
N3 C14 C13A 113.8(11) . . ?
C15 C14 C13A 121.7(12) . . ?
N3 C14 C13 107.3(10) . . ?
C15 C14 C13 126.8(10) . . ?
C16 C15 C14 125.7(9) . . ?
C16 C15 H15A 117.1 . . ?
C14 C15 H15A 117.1 . . ?
C15 C16 N4 121.9(9) . . ?
C15 C16 C17 127.6(9) . . ?
N4 C16 C17 109.3(7) . . ?
C18 C17 C16 107.9(7) . . ?
C18 C17 C33 127.9(8) . . ?
C16 C17 C33 124.1(8) . . ?
C17 C18 C19 105.1(7) . . ?
C17 C18 C35 126.3(7) . . ?
C19 C18 C35 128.0(7) . . ?
N4 C19 C20 122.4(7) . . ?
N4 C19 C18 111.2(7) . . ?
C20 C19 C18 126.3(7) . . ?
C82 C20 C19 117.6(7) . . ?
C82 C20 C1 126.1(7) . . ?
C19 C20 C1 116.2(7) . . ?
C2 C21 C22 113.7(7) . . ?
C2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
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 . . ?
C3 C23 C24 113.9(7) . . ?
C3 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C3 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C7 111.7(9) . . ?
C26 C25 H25A 109.3 . . ?
C7 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C7 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.8(8) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.2(9) . . ?
C12 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C12 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C33 C17 114.1(10) . . ?
C34 C33 H33A 108.7 . . ?
C17 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C17 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 113.7(7) . . ?
C18 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C18 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C41 C60 121.5(7) . . ?
N5 C41 C42 110.3(7) . . ?
C60 C41 C42 128.2(7) . . ?
C43 C42 C41 106.5(7) . . ?
C43 C42 C61 126.1(7) . . ?
C41 C42 C61 127.3(7) . . ?
C42 C43 C44 107.3(7) . . ?
C42 C43 C63 127.3(8) . . ?
C44 C43 C63 125.2(7) . . ?
C45 C44 N5 122.2(8) . . ?
C45 C44 C43 127.1(8) . . ?
N5 C44 C43 109.0(7) . . ?
C44 C45 C46 124.3(8) . . ?
C44 C45 H45A 117.9 . . ?
C46 C45 H45A 117.9 . . ?
N6 C46 C45 123.5(7) . . ?
N6 C46 C47 112.2(7) . . ?
C45 C46 C47 124.0(7) . . ?
C48 C47 C46 104.9(7) . . ?
C48 C47 C65 128.9(7) . . ?
C46 C47 C65 126.1(7) . . ?
C47 C48 C49 107.7(7) . . ?
C47 C48 C67 127.4(7) . . ?
C49 C48 C67 124.9(8) . . ?
C50 C49 N6 122.9(7) . . ?
C50 C49 C48 127.7(8) . . ?
N6 C49 C48 108.8(7) . . ?
C49 C50 C51 123.8(7) . . ?
C49 C50 H50A 118.1 . . ?
C51 C50 H50A 118.1 . . ?
N7 C51 C50 123.3(7) . . ?
N7 C51 C52 110.9(7) . . ?
C50 C51 C52 125.4(7) . . ?
C53 C52 C51 106.1(7) . . ?
C53 C52 C69 127.8(8) . . ?
C51 C52 C69 126.1(7) . . ?
C52 C53 C54 106.1(7) . . ?
C52 C53 C71 127.5(8) . . ?
C54 C53 C71 126.4(7) . . ?
N7 C54 C55 124.0(7) . . ?
N7 C54 C53 110.5(6) . . ?
C55 C54 C53 124.8(7) . . ?
C56 C55 C54 124.3(7) . . ?
C56 C55 H55A 117.8 . . ?
C54 C55 H55A 117.8 . . ?
C55 C56 N8 122.6(7) . . ?
C55 C56 C57 127.7(8) . . ?
N8 C56 C57 109.2(7) . . ?
C58 C57 C56 107.6(7) . . ?
C58 C57 C73 128.5(7) . . ?
C56 C57 C73 123.9(8) . . ?
C57 C58 C59 105.7(7) . . ?
C57 C58 C75 127.4(7) . . ?
C59 C58 C75 126.1(8) . . ?
N8 C59 C60 121.5(7) . . ?
N8 C59 C58 110.7(7) . . ?
C60 C59 C58 126.7(7) . . ?
C77 C60 C59 127.1(7) . . ?
C77 C60 C41 115.7(7) . . ?
C59 C60 C41 117.1(7) . . ?
C42 C61 C62 114.6(7) . . ?
C42 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
C42 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C63 C64 113.4(7) . . ?
C43 C63 H63A 108.9 . . ?
C64 C63 H63A 108.9 . . ?
C43 C63 H63B 108.9 . . ?
C64 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C47 C65 C66 113.7(7) . . ?
C47 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
C47 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C48 C67 C68 113.5(7) . . ?
C48 C67 H67A 108.9 . . ?
C68 C67 H67A 108.9 . . ?
C48 C67 H67B 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C52 C69 C70 113.2(7) . . ?
C52 C69 H69A 108.9 . . ?
C70 C69 H69A 108.9 . . ?
C52 C69 H69B 108.9 . . ?
C70 C69 H69B 108.9 . . ?
H69A C69 H69B 107.8 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C53 C71 C72 113.0(7) . . ?
C53 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
C53 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C57 C73 C74 112.5(7) . . ?
C57 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
C57 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C58 C75 C76 111.7(7) . . ?
C58 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C58 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C60 C77 C78 133.6(8) . . ?
C60 C77 H77A 113.2 . . ?
C78 C77 H77A 113.2 . . ?
N9 C78 C79 108.4(7) . . ?
N9 C78 C77 127.8(7) . . ?
C79 C78 C77 123.8(7) . . ?
C80 C79 C78 106.9(7) . . ?
C80 C79 C83 127.9(7) . . ?
C78 C79 C83 125.2(7) . . ?
C79 C80 C81 108.3(7) . . ?
C79 C80 C85 126.8(8) . . ?
C81 C80 C85 124.8(7) . . ?
N9 C81 C82 127.4(7) . . ?
N9 C81 C80 107.5(7) . . ?
C82 C81 C80 125.1(7) . . ?
C20 C82 C81 133.4(8) . . ?
C20 C82 H82A 113.3 . . ?
C81 C82 H82A 113.3 . . ?
C79 C83 C84 112.4(7) . . ?
C79 C83 H83A 109.1 . . ?
C84 C83 H83A 109.1 . . ?
C79 C83 H83B 109.1 . . ?
C84 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C85 C86 111.1(7) . . ?
C80 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
C80 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Cl2 Fe1 Cl1 111.22(16) . . ?
Cl2 Fe1 Cl3 109.47(17) . . ?
Cl1 Fe1 Cl3 108.22(12) . . ?
Cl2 Fe1 Cl4 107.80(13) . . ?
Cl1 Fe1 Cl4 109.68(11) . . ?
Cl3 Fe1 Cl4 110.46(14) . . ?
Cl6 Fe2 Cl7 110.43(12) . . ?
Cl6 Fe2 Cl8 109.13(11) . . ?
Cl7 Fe2 Cl8 110.95(11) . . ?
Cl6 Fe2 Cl5 111.02(12) . . ?
Cl7 Fe2 Cl5 108.79(11) . . ?
Cl8 Fe2 Cl5 106.47(11) . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.120



# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: The crystal was weakly diffracting and thus the quality of
data is relatively poor. One of the ethyl group has orientation disorder 
which could not be resolved.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The unit cell is reasonable large and these low angle
reflections are probably missing due to the beam stop.
;
# end Validation Reply Form
