# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_try_2_a
_database_code_depnum_ccdc_archive 'CCDC 1529504'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H112 Br4 Fe4 N4 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C124.64 H121.28 Br4 Cl9.27 Fe4 N4 Ni2'
_chemical_formula_weight         2664.40
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+1/2, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5548(19)
_cell_length_b                   31.106(4)
_cell_length_c                   13.8370(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.823(2)
_cell_angle_gamma                90
_cell_volume                     5831.1(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7268.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.370
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.309
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9913
_reflns_number_total             11922
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.912
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C010(H010), C013(H013), C016(H016), C01I(H01I)
2.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C011(H011), C012(H012), C015(H015), C017(H017), C018(H018), C021(H021),
 C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01J(H01J), C01K(H01K), C00M(H00M), C01M(H01M), C00N(H00N),
 C01N(H01N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00X(H00X),
 C01X(H01), C01Y(H0AA), C00Z(H00Z), C01Z(H1AA)
2.d Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C01O(H01B,H01L,H01O), C01P(H01P,H01Q,H01R), C01Q(H01S,
 H01T,H01U), C01R(H01V,H01W,H01X), C01T(H01Y,H,HA), C01W(H01Z,HB,HC), C00Y(H00A,
 H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_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
Br01 Br 0.60485(3) 0.53110(2) 0.49299(2) 0.02256(13) Uani 1 1 d . . . . .
Br02 Br 0.63533(3) 0.41056(2) 0.50447(3) 0.02808(13) Uani 1 1 d . . . . .
Ni03 Ni 0.54808(3) 0.46438(2) 0.41098(3) 0.01625(13) Uani 1 1 d . . . . .
Fe1 Fe 1.16710(4) 0.68207(2) 0.34124(3) 0.01684(14) Uani 1 1 d . . . . .
Fe05 Fe -0.13534(4) 0.26892(2) 0.19242(4) 0.01967(14) Uani 1 1 d . . . . .
N00A N 0.6479(2) 0.47142(8) 0.2972(2) 0.0138(6) Uani 1 1 d . . . . .
N00B N 0.4839(2) 0.42299(9) 0.30562(19) 0.0144(5) Uani 1 1 d . . . . .
C2 C 0.0673(3) 0.29962(12) 0.2808(3) 0.0272(8) Uani 1 1 d . . . . .
C010 C 0.6020(3) 0.55248(11) 0.2108(3) 0.0213(7) Uani 1 1 d . . . . .
H010 H 0.5572 0.5322 0.2412 0.026 Uiso 1 1 calc R . . . .
C011 C 0.7621(3) 0.44762(12) 0.0930(2) 0.0218(7) Uani 1 1 d . . . . .
H011 H 0.8012 0.4696 0.1191 0.026 Uiso 1 1 calc R . . . .
C012 C -0.0059(3) 0.23513(12) 0.1931(3) 0.0264(8) Uani 1 1 d . . . . .
H012 H 0.0382 0.2338 0.1431 0.032 Uiso 1 1 calc R . . . .
C013 C 0.8475(2) 0.44737(11) 0.3699(3) 0.0199(7) Uani 1 1 d . . . . .
H013 H 0.7869 0.4302 0.3689 0.024 Uiso 1 1 calc R . . . .
C014 C -0.0045(3) 0.26613(12) 0.2699(3) 0.0239(8) Uani 1 1 d . . . . .
C015 C -0.0868(3) 0.20669(12) 0.2067(3) 0.0274(8) Uani 1 1 d . . . . .
H015 H -0.1046 0.1835 0.1674 0.033 Uiso 1 1 calc R . . . .
C016 C 0.3076(3) 0.46746(11) 0.2519(3) 0.0227(8) Uani 1 1 d . . . . .
H016 H 0.3625 0.4808 0.2888 0.027 Uiso 1 1 calc R . . . .
C017 C 0.4683(3) 0.36046(11) 0.1086(2) 0.0199(7) Uani 1 1 d . . . . .
H017 H 0.4112 0.3535 0.1406 0.024 Uiso 1 1 calc R . . . .
C018 C 0.4899(3) 0.34044(11) 0.0190(2) 0.0226(7) Uani 1 1 d . . . . .
H018 H 0.4464 0.3200 -0.0068 0.027 Uiso 1 1 calc R . . . .
C019 C 0.9643(3) 0.58759(12) 0.2480(3) 0.0237(8) Uani 1 1 d . . . . .
C020 C 0.5109(3) 0.29226(13) 0.3119(4) 0.0416(11) Uani 1 1 d . . . . .
H02A H 0.4569 0.2724 0.3157 0.062 Uiso 1 1 calc GR . . . .
H02B H 0.5702 0.2790 0.3369 0.062 Uiso 1 1 calc GR . . . .
H02C H 0.5193 0.3003 0.2456 0.062 Uiso 1 1 calc GR . . . .
C021 C -0.2327(4) 0.31909(16) 0.1998(4) 0.0487(13) Uani 1 1 d . . . . .
H021 H -0.2523 0.3325 0.2561 0.058 Uiso 1 1 calc R . . . .
C01A C -0.0844(3) 0.25594(12) 0.3300(3) 0.0256(8) Uani 1 1 d . . . . .
H01A H -0.1007 0.2705 0.3859 0.031 Uiso 1 1 calc R . . . .
C01B C 0.2207(3) 0.35192(12) 0.2939(3) 0.0241(8) Uani 1 1 d . . . . .
C00C C 0.5392(2) 0.41709(10) 0.2343(2) 0.0138(6) Uani 1 1 d . . . . .
C01C C 1.1326(3) 0.67745(11) 0.1971(2) 0.0224(7) Uani 1 1 d . . . . .
H01C H 1.0825 0.6924 0.1641 0.027 Uiso 1 1 calc R . . . .
C00D C 0.7287(2) 0.50127(11) 0.2875(2) 0.0166(7) Uani 1 1 d . . . . .
C01D C 0.2202(3) 0.39556(12) 0.2718(2) 0.0230(8) Uani 1 1 d . . . . .
H01D H 0.1611 0.4086 0.2523 0.028 Uiso 1 1 calc R . . . .
C00E C 0.6796(2) 0.43306(10) 0.1392(2) 0.0153(6) Uani 1 1 d . . . . .
C01E C 0.7861(3) 0.56920(11) 0.2295(3) 0.0218(7) Uani 1 1 d . . . . .
H01E H 0.7738 0.5956 0.1999 0.026 Uiso 1 1 calc R . . . .
C00F C 0.6308(2) 0.44421(10) 0.2298(2) 0.0142(6) Uani 1 1 d . . . . .
C01F C 0.7848(3) 0.42798(12) 0.0047(3) 0.0254(8) Uani 1 1 d . . . . .
H01F H 0.8416 0.4368 -0.0258 0.031 Uiso 1 1 calc R . . . .
C00G C 0.8241(2) 0.48906(11) 0.3198(2) 0.0192(7) Uani 1 1 d . . . . .
C01G C 1.0722(3) 0.67961(13) 0.4532(3) 0.0271(8) Uani 1 1 d . . . . .
H01G H 1.0214 0.6599 0.4600 0.032 Uiso 1 1 calc R . . . .
C00H C 0.6199(2) 0.40089(11) 0.0946(2) 0.0164(7) Uani 1 1 d . . . . .
C01H C 1.1599(3) 0.73994(12) 0.4113(3) 0.0338(9) Uani 1 1 d . . . . .
H01H H 1.1764 0.7666 0.3858 0.041 Uiso 1 1 calc R . . . .
C00I C 0.5338(2) 0.39047(10) 0.1472(2) 0.0154(6) Uani 1 1 d . . . . .
C01I C 0.4889(3) 0.33227(11) 0.3712(3) 0.0244(8) Uani 1 1 d . . . . .
H01I H 0.5446 0.3521 0.3660 0.029 Uiso 1 1 calc R . . . .
C00J C 0.6410(3) 0.38184(11) 0.0060(2) 0.0193(7) Uani 1 1 d . . . . .
C01J C 1.2245(3) 0.71166(14) 0.4620(3) 0.0320(9) Uani 1 1 d . . . . .
H01J H 1.2911 0.7166 0.4761 0.038 Uiso 1 1 calc R . . . .
C00K C 1.1234(3) 0.63619(11) 0.2423(2) 0.0194(7) Uani 1 1 d . . . . .
C01K C -0.2267(3) 0.27269(14) 0.0706(3) 0.0343(9) Uani 1 1 d . . . . .
H01K H -0.2420 0.2507 0.0271 0.041 Uiso 1 1 calc R . . . .
C00L C 0.7078(3) 0.54071(11) 0.2441(2) 0.0193(7) Uani 1 1 d . . . . .
C00M C 1.2176(3) 0.62569(11) 0.2871(2) 0.0211(7) Uani 1 1 d . . . . .
H00M H 1.2325 0.6010 0.3227 0.025 Uiso 1 1 calc R . . . .
C01M C -0.1349(3) 0.22001(12) 0.2906(3) 0.0276(8) Uani 1 1 d . . . . .
H01M H -0.1905 0.2072 0.3157 0.033 Uiso 1 1 calc R . . . .
C00N C 0.9009(2) 0.51878(11) 0.3042(2) 0.0195(7) Uani 1 1 d . . . . .
H00N H 0.9650 0.5119 0.3245 0.023 Uiso 1 1 calc R . . . .
C01N C 1.1709(3) 0.67442(13) 0.4879(3) 0.0297(9) Uani 1 1 d . . . . .
H01N H 1.1961 0.6508 0.5217 0.036 Uiso 1 1 calc R . . . .
C00O C 0.3937(2) 0.39848(11) 0.3072(2) 0.0157(6) Uani 1 1 d . . . . .
C01O C 0.3270(3) 0.47377(14) 0.1434(3) 0.0336(9) Uani 1 1 d . . . . .
H01B H 0.2754 0.4602 0.1054 0.050 Uiso 1 1 calc GR . . . .
H01L H 0.3893 0.4611 0.1285 0.050 Uiso 1 1 calc GR . . . .
H01O H 0.3283 0.5039 0.1288 0.050 Uiso 1 1 calc GR . . . .
C00P C 0.7276(3) 0.39650(11) -0.0389(2) 0.0228(7) Uani 1 1 d . . . . .
H00P H 0.7456 0.3848 -0.0976 0.027 Uiso 1 1 calc R . . . .
C01P C 0.9263(3) 0.42143(13) 0.3171(3) 0.0315(9) Uani 1 1 d . . . . .
H01P H 0.9083 0.4197 0.2495 0.047 Uiso 1 1 calc GR . . . .
H01Q H 0.9305 0.3930 0.3438 0.047 Uiso 1 1 calc GR . . . .
H01R H 0.9891 0.4355 0.3250 0.047 Uiso 1 1 calc GR . . . .
C00Q C 0.5738(3) 0.35063(11) -0.0306(2) 0.0223(7) Uani 1 1 d . . . . .
H00Q H 0.5861 0.3368 -0.0886 0.027 Uiso 1 1 calc R . . . .
C01Q C 0.5885(3) 0.54743(14) 0.1016(3) 0.0345(9) Uani 1 1 d . . . . .
H01S H 0.6265 0.5689 0.0698 0.052 Uiso 1 1 calc GR . . . .
H01T H 0.5200 0.5508 0.0834 0.052 Uiso 1 1 calc GR . . . .
H01U H 0.6105 0.5194 0.0829 0.052 Uiso 1 1 calc GR . . . .
C00R C 0.3958(3) 0.35522(12) 0.3339(2) 0.0200(7) Uani 1 1 d . . . . .
C01R C 0.5730(3) 0.59799(13) 0.2426(3) 0.0327(9) Uani 1 1 d . . . . .
H01V H 0.5879 0.6014 0.3105 0.049 Uiso 1 1 calc GR . . . .
H01W H 0.5036 0.6022 0.2303 0.049 Uiso 1 1 calc GR . . . .
H01X H 0.6094 0.6188 0.2069 0.049 Uiso 1 1 calc GR . . . .
C00S C 1.2328(3) 0.69158(12) 0.2119(2) 0.0223(7) Uani 1 1 d . . . . .
H00S H 1.2594 0.7171 0.1892 0.027 Uiso 1 1 calc R . . . .
C00T C 0.3079(3) 0.33211(12) 0.3273(3) 0.0244(8) Uani 1 1 d . . . . .
H00T H 0.3071 0.3033 0.3452 0.029 Uiso 1 1 calc R . . . .
C01T C 0.2123(3) 0.49118(14) 0.2781(3) 0.0352(9) Uani 1 1 d . . . . .
H01Y H 0.2216 0.5216 0.2708 0.053 Uiso 1 1 calc GR . . . .
H H 0.1970 0.4849 0.3438 0.053 Uiso 1 1 calc GR . . . .
HA H 0.1589 0.4818 0.2359 0.053 Uiso 1 1 calc GR . . . .
C00U C 0.3059(2) 0.42003(11) 0.2783(2) 0.0188(7) Uani 1 1 d . . . . .
C01U C 0.1316(3) 0.32535(13) 0.2855(3) 0.0301(9) Uani 1 1 d . . . . .
C00V C 1.0362(3) 0.61032(11) 0.2457(2) 0.0213(7) Uani 1 1 d . . . . .
C00W C 0.8830(3) 0.55825(11) 0.2590(2) 0.0220(7) Uani 1 1 d . . . . .
C01W C 0.4765(3) 0.32168(15) 0.4796(3) 0.0382(10) Uani 1 1 d . . . . .
H01Z H 0.4180 0.3048 0.4869 0.057 Uiso 1 1 calc GR . . . .
HB H 0.4709 0.3479 0.5155 0.057 Uiso 1 1 calc GR . . . .
HC H 0.5329 0.3058 0.5035 0.057 Uiso 1 1 calc GR . . . .
C00X C 1.0641(3) 0.72012(13) 0.4063(3) 0.0266(8) Uani 1 1 d . . . . .
H00X H 1.0072 0.7317 0.3775 0.032 Uiso 1 1 calc R . . . .
C01X C -0.1477(4) 0.30200(14) 0.0651(3) 0.0403(11) Uani 1 1 d . . . . .
H01 H -0.1006 0.3021 0.0176 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.8786(3) 0.45523(13) 0.4772(3) 0.0242(8) Uani 1 1 d . . . . .
H00A H 0.9418 0.4692 0.4806 0.036 Uiso 1 1 calc GR . . . .
H00B H 0.8827 0.4282 0.5106 0.036 Uiso 1 1 calc GR . . . .
H00C H 0.8305 0.4732 0.5068 0.036 Uiso 1 1 calc GR . . . .
C01Y C -0.2777(3) 0.28295(16) 0.1538(4) 0.0442(12) Uani 1 1 d . . . . .
H0AA H -0.3326 0.2684 0.1756 0.053 Uiso 1 1 calc R . . . .
C00Z C 1.2841(3) 0.65996(12) 0.2669(3) 0.0243(8) Uani 1 1 d . . . . .
H00Z H 1.3502 0.6612 0.2868 0.029 Uiso 1 1 calc R . . . .
C01Z C -0.1512(4) 0.33076(14) 0.1420(4) 0.0463(12) Uani 1 1 d . . . . .
H1AA H -0.1082 0.3536 0.1538 0.056 Uiso 1 1 calc R . . . .
Cl1 Cl 0.80262(9) 0.66152(4) 0.40387(11) 0.0540(3) Uani 1 1 d . . . . .
Cl2 Cl 0.88708(7) 0.58818(3) 0.50634(7) 0.0329(2) Uani 1 1 d . . . . .
C1S C 0.7787(3) 0.61230(14) 0.4598(3) 0.0322(9) Uani 1 1 d . . . . .
H1SA H 0.7469 0.5931 0.4133 0.039 Uiso 1 1 calc R . . . .
H1SB H 0.7337 0.6169 0.5119 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Ni03 2.4762(6) . ?
Br01 Ni03 2.5015(6) 3_666 ?
Br02 Ni03 2.4037(6) . ?
Ni03 Br01 2.5016(6) 3_666 ?
Ni03 N00A 2.119(3) . ?
Ni03 N00B 2.111(3) . ?
Fe1 C01C 2.039(4) . ?
Fe1 C01G 2.046(4) . ?
Fe1 C01H 2.048(4) . ?
Fe1 C01J 2.040(4) . ?
Fe1 C00K 2.052(3) . ?
Fe1 C00M 2.035(3) . ?
Fe1 C01N 2.043(4) . ?
Fe1 C00S 2.046(3) . ?
Fe1 C00X 2.058(4) . ?
Fe1 C00Z 2.037(4) . ?
Fe05 C012 2.045(4) . ?
Fe05 C014 2.045(4) . ?
Fe05 C015 2.052(4) . ?
Fe05 C021 2.049(4) . ?
Fe05 C01A 2.044(4) . ?
Fe05 C01K 2.063(4) . ?
Fe05 C01M 2.040(4) . ?
Fe05 C01X 2.042(4) . ?
Fe05 C01Y 2.034(4) . ?
Fe05 C01Z 2.055(4) . ?
N00A C00D 1.446(4) . ?
N00A C00F 1.276(4) . ?
N00B C00C 1.271(4) . ?
N00B C00O 1.442(4) . ?
C2 C014 1.431(5) . ?
C2 C01U 1.184(5) . ?
C010 H010 0.9800 . ?
C010 C00L 1.537(5) . ?
C010 C01Q 1.523(5) . ?
C010 C01R 1.537(5) . ?
C011 H011 0.9300 . ?
C011 C00E 1.383(5) . ?
C011 C01F 1.409(5) . ?
C012 H012 0.9300 . ?
C012 C014 1.435(5) . ?
C012 C015 1.425(5) . ?
C013 H013 0.9800 . ?
C013 C00G 1.499(5) . ?
C013 C01P 1.541(5) . ?
C013 C00Y 1.549(5) . ?
C014 C01A 1.421(5) . ?
C015 H015 0.9300 . ?
C015 C01M 1.412(6) . ?
C016 H016 0.9800 . ?
C016 C01O 1.545(5) . ?
C016 C01T 1.541(5) . ?
C016 C00U 1.520(5) . ?
C017 H017 0.9300 . ?
C017 C018 1.426(5) . ?
C017 C00I 1.383(5) . ?
C018 H018 0.9300 . ?
C018 C00Q 1.384(5) . ?
C019 C00V 1.205(5) . ?
C019 C00W 1.443(5) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C020 C01I 1.525(5) . ?
C021 H021 0.9300 . ?
C021 C01Y 1.420(7) . ?
C021 C01Z 1.430(7) . ?
C01A H01A 0.9300 . ?
C01A C01M 1.411(5) . ?
C01B C01D 1.391(5) . ?
C01B C00T 1.399(5) . ?
C01B C01U 1.464(5) . ?
C00C C00F 1.503(4) . ?
C00C C00I 1.463(4) . ?
C01C H01C 0.9300 . ?
C01C C00K 1.435(5) . ?
C01C C00S 1.437(5) . ?
C00D C00G 1.406(5) . ?
C00D C00L 1.391(5) . ?
C01D H01D 0.9300 . ?
C01D C00U 1.389(5) . ?
C00E C00F 1.477(4) . ?
C00E C00H 1.416(5) . ?
C01E H01E 0.9300 . ?
C01E C00L 1.403(5) . ?
C01E C00W 1.404(5) . ?
C01F H01F 0.9300 . ?
C01F C00P 1.376(5) . ?
C00G C00N 1.414(5) . ?
C01G H01G 0.9300 . ?
C01G C01N 1.415(6) . ?
C01G C00X 1.421(6) . ?
C00H C00I 1.431(4) . ?
C00H C00J 1.400(5) . ?
C01H H01H 0.9300 . ?
C01H C01J 1.412(6) . ?
C01H C00X 1.437(6) . ?
C01I H01I 0.9800 . ?
C01I C00R 1.525(5) . ?
C01I C01W 1.550(5) . ?
C00J C00P 1.421(5) . ?
C00J C00Q 1.414(5) . ?
C01J H01J 0.9300 . ?
C01J C01N 1.420(6) . ?
C00K C00M 1.439(5) . ?
C00K C00V 1.432(5) . ?
C01K H01K 0.9300 . ?
C01K C01X 1.410(6) . ?
C01K C01Y 1.399(7) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.429(5) . ?
C01M H01M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00W 1.395(5) . ?
C01N H01N 0.9300 . ?
C00O C00R 1.396(5) . ?
C00O C00U 1.413(5) . ?
C01O H01B 0.9600 . ?
C01O H01L 0.9600 . ?
C01O H01O 0.9600 . ?
C00P H00P 0.9300 . ?
C01P H01P 0.9600 . ?
C01P H01Q 0.9600 . ?
C01P H01R 0.9600 . ?
C00Q H00Q 0.9300 . ?
C01Q H01S 0.9600 . ?
C01Q H01T 0.9600 . ?
C01Q H01U 0.9600 . ?
C00R C00T 1.392(5) . ?
C01R H01V 0.9600 . ?
C01R H01W 0.9600 . ?
C01R H01X 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.413(5) . ?
C00T H00T 0.9300 . ?
C01T H01Y 0.9600 . ?
C01T H 0.9600 . ?
C01T HA 0.9600 . ?
C01W H01Z 0.9600 . ?
C01W HB 0.9600 . ?
C01W HC 0.9600 . ?
C00X H00X 0.9300 . ?
C01X H01 0.9300 . ?
C01X C01Z 1.392(7) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C01Y H0AA 0.9300 . ?
C00Z H00Z 0.9300 . ?
C01Z H1AA 0.9300 . ?
Cl1 C1S 1.751(4) . ?
Cl2 C1S 1.753(4) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 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
Ni03 Br01 Ni03 92.289(18) . 3_666 ?
Br01 Ni03 Br01 87.711(18) . 3_666 ?
Br02 Ni03 Br01 98.93(2) . 3_666 ?
Br02 Ni03 Br01 101.34(2) . . ?
N00A Ni03 Br01 93.29(7) . . ?
N00A Ni03 Br01 161.45(8) . 3_666 ?
N00A Ni03 Br02 99.03(8) . . ?
N00B Ni03 Br01 160.50(8) . . ?
N00B Ni03 Br01 94.07(7) . 3_666 ?
N00B Ni03 Br02 97.57(8) . . ?
N00B Ni03 N00A 78.98(10) . . ?
C01C Fe1 C01G 127.44(15) . . ?
C01C Fe1 C01H 120.79(16) . . ?
C01C Fe1 C01J 154.50(17) . . ?
C01C Fe1 C00K 41.05(14) . . ?
C01C Fe1 C00M 69.41(14) . . ?
C01C Fe1 C01N 164.03(16) . . ?
C01C Fe1 C00S 41.17(14) . . ?
C01C Fe1 C00X 109.29(15) . . ?
C01C Fe1 C00Z 68.93(15) . . ?
C01H Fe1 C01G 68.54(16) . . ?
C01H Fe1 C00K 155.49(17) . . ?
C01H Fe1 C01N 68.43(17) . . ?
C01H Fe1 C00S 108.39(16) . . ?
C01H Fe1 C00X 40.96(17) . . ?
C01J Fe1 C01G 68.23(16) . . ?
C01J Fe1 C01H 40.41(18) . . ?
C01J Fe1 C00K 162.71(17) . . ?
C01J Fe1 C01N 40.70(17) . . ?
C01J Fe1 C00S 119.08(16) . . ?
C01J Fe1 C00X 68.21(15) . . ?
C01J Fe1 C00Z 106.44(15) . . ?
C00K Fe1 C01G 107.72(14) . . ?
C00M Fe1 C01G 118.27(15) . . ?
C00M Fe1 C01H 162.48(17) . . ?
C00M Fe1 C01J 124.52(16) . . ?
C00M Fe1 C00K 41.24(14) . . ?
C00M Fe1 C01N 105.52(15) . . ?
C00M Fe1 C00S 68.98(14) . . ?
C00M Fe1 C00X 153.82(16) . . ?
C00M Fe1 C00Z 41.10(14) . . ?
C01N Fe1 C01G 40.50(16) . . ?
C01N Fe1 C00K 125.42(15) . . ?
C01N Fe1 C00X 68.20(15) . . ?
C00S Fe1 C01G 165.81(16) . . ?
C00S Fe1 C00K 68.98(13) . . ?
C00S Fe1 C01N 152.65(16) . . ?
C00S Fe1 C00X 128.27(16) . . ?
C00X Fe1 C01G 40.49(16) . . ?
C00X Fe1 C00K 120.41(15) . . ?
C00Z Fe1 C01G 152.58(16) . . ?
C00Z Fe1 C01H 125.81(16) . . ?
C00Z Fe1 C00K 68.97(14) . . ?
C00Z Fe1 C01N 117.83(16) . . ?
C00Z Fe1 C00S 40.50(15) . . ?
C00Z Fe1 C00X 164.64(16) . . ?
C012 Fe05 C014 41.09(14) . . ?
C012 Fe05 C015 40.71(15) . . ?
C012 Fe05 C021 160.98(19) . . ?
C012 Fe05 C01A 68.27(15) . . ?
C012 Fe05 C01K 121.70(16) . . ?
C012 Fe05 C01M 68.22(16) . . ?
C012 Fe05 C01X 108.04(18) . . ?
C012 Fe05 C01Z 124.29(19) . . ?
C014 Fe05 C021 123.76(18) . . ?
C014 Fe05 C01A 40.68(14) . . ?
C014 Fe05 C01K 156.77(17) . . ?
C014 Fe05 C01X 121.30(18) . . ?
C014 Fe05 C01Z 107.30(17) . . ?
C015 Fe05 C014 68.86(15) . . ?
C015 Fe05 C021 156.8(2) . . ?
C015 Fe05 C01A 68.06(15) . . ?
C015 Fe05 C01K 108.34(16) . . ?
C015 Fe05 C01M 40.37(16) . . ?
C015 Fe05 C01X 125.13(18) . . ?
C015 Fe05 C01Z 161.0(2) . . ?
C01A Fe05 C021 107.66(18) . . ?
C01A Fe05 C01K 161.50(16) . . ?
C01A Fe05 C01X 156.71(17) . . ?
C01K Fe05 C021 68.05(19) . . ?
C01M Fe05 C014 68.57(15) . . ?
C01M Fe05 C021 121.6(2) . . ?
C01M Fe05 C01A 40.42(15) . . ?
C01M Fe05 C01K 125.17(17) . . ?
C01M Fe05 C01X 161.59(17) . . ?
C01M Fe05 C01Z 157.26(19) . . ?
C01X Fe05 C021 67.9(2) . . ?
C01X Fe05 C01K 40.18(18) . . ?
C01Y Fe05 C012 156.70(17) . . ?
C01Y Fe05 C014 161.24(18) . . ?
C01Y Fe05 C015 121.79(18) . . ?
C01Y Fe05 C021 40.7(2) . . ?
C01Y Fe05 C01A 125.23(19) . . ?
C01Y Fe05 C01K 39.93(19) . . ?
C01Y Fe05 C01M 108.55(19) . . ?
C01Y Fe05 C01X 67.3(2) . . ?
C01Y Fe05 C01Z 67.8(2) . . ?
C01Z Fe05 C021 40.8(2) . . ?
C01Z Fe05 C01A 121.96(17) . . ?
C01Z Fe05 C01K 67.40(17) . . ?
C01Z Fe05 C01X 39.73(18) . . ?
C00D N00A Ni03 129.7(2) . . ?
C00F N00A Ni03 111.7(2) . . ?
C00F N00A C00D 118.6(3) . . ?
C00C N00B Ni03 112.6(2) . . ?
C00C N00B C00O 117.2(3) . . ?
C00O N00B Ni03 130.0(2) . . ?
C01U C2 C014 174.7(4) . . ?
C00L C010 H010 107.6 . . ?
C00L C010 C01Q 110.8(3) . . ?
C01Q C010 H010 107.6 . . ?
C01R C010 H010 107.6 . . ?
C01R C010 C00L 112.2(3) . . ?
C01R C010 C01Q 110.8(3) . . ?
C00E C011 H011 121.3 . . ?
C00E C011 C01F 117.5(3) . . ?
C01F C011 H011 121.3 . . ?
Fe05 C012 H012 126.3 . . ?
C014 C012 Fe05 69.5(2) . . ?
C014 C012 H012 125.9 . . ?
C015 C012 Fe05 69.9(2) . . ?
C015 C012 H012 125.9 . . ?
C015 C012 C014 108.2(3) . . ?
C00G C013 H013 107.5 . . ?
C00G C013 C01P 111.9(3) . . ?
C00G C013 C00Y 110.7(3) . . ?
C01P C013 H013 107.5 . . ?
C00Y C013 H013 107.5 . . ?
C00Y C013 C01P 111.4(3) . . ?
C2 C014 Fe05 126.9(3) . . ?
C2 C014 C012 124.1(3) . . ?
C012 C014 Fe05 69.4(2) . . ?
C01A C014 Fe05 69.6(2) . . ?
C01A C014 C2 129.0(3) . . ?
C01A C014 C012 106.9(3) . . ?
Fe05 C015 H015 126.7 . . ?
C012 C015 Fe05 69.4(2) . . ?
C012 C015 H015 126.2 . . ?
C01M C015 Fe05 69.3(2) . . ?
C01M C015 C012 107.7(3) . . ?
C01M C015 H015 126.2 . . ?
C01O C016 H016 107.6 . . ?
C01O C016 C01T 109.7(3) . . ?
C01T C016 H016 107.6 . . ?
C00U C016 H016 107.6 . . ?
C00U C016 C01O 111.2(3) . . ?
C00U C016 C01T 112.9(3) . . ?
C018 C017 H017 120.5 . . ?
C00I C017 H017 120.5 . . ?
C00I C017 C018 118.9(3) . . ?
C017 C018 H018 119.2 . . ?
C00Q C018 C017 121.7(3) . . ?
C00Q C018 H018 119.2 . . ?
C00V C019 C00W 174.2(4) . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01I C020 H02A 109.5 . . ?
C01I C020 H02B 109.5 . . ?
C01I C020 H02C 109.5 . . ?
Fe05 C021 H021 125.8 . . ?
C01Y C021 Fe05 69.1(2) . . ?
C01Y C021 H021 126.9 . . ?
C01Y C021 C01Z 106.2(4) . . ?
C01Z C021 Fe05 69.8(3) . . ?
C01Z C021 H021 126.9 . . ?
Fe05 C01A H01A 126.6 . . ?
C014 C01A Fe05 69.7(2) . . ?
C014 C01A H01A 125.7 . . ?
C01M C01A Fe05 69.6(2) . . ?
C01M C01A C014 108.7(3) . . ?
C01M C01A H01A 125.7 . . ?
C01D C01B C01U 122.4(3) . . ?
C00T C01B C01D 120.0(3) . . ?
C00T C01B C01U 117.6(3) . . ?
N00B C00C C00F 117.3(3) . . ?
N00B C00C C00I 134.9(3) . . ?
C00I C00C C00F 107.7(3) . . ?
Fe1 C01C H01C 125.9 . . ?
C00K C01C Fe1 69.95(19) . . ?
C00K C01C H01C 126.1 . . ?
C00S C01C Fe1 69.7(2) . . ?
C00S C01C H01C 126.1 . . ?
C00S C01C C00K 107.8(3) . . ?
C00G C00D N00A 119.3(3) . . ?
C00L C00D N00A 117.5(3) . . ?
C00L C00D C00G 123.2(3) . . ?
C01B C01D H01D 119.3 . . ?
C00U C01D C01B 121.5(3) . . ?
C00U C01D H01D 119.3 . . ?
C011 C00E C00F 135.0(3) . . ?
C011 C00E C00H 119.3(3) . . ?
C00H C00E C00F 105.7(3) . . ?
C00L C01E H01E 119.7 . . ?
C00W C01E H01E 119.7 . . ?
C00W C01E C00L 120.6(3) . . ?
N00A C00F C00C 118.2(3) . . ?
N00A C00F C00E 134.5(3) . . ?
C00E C00F C00C 107.2(3) . . ?
C011 C01F H01F 118.2 . . ?
C00P C01F C011 123.6(3) . . ?
C00P C01F H01F 118.2 . . ?
C00D C00G C013 124.0(3) . . ?
C00N C00G C013 119.3(3) . . ?
C00N C00G C00D 116.7(3) . . ?
Fe1 C01G H01G 125.9 . . ?
C01N C01G Fe1 69.6(2) . . ?
C01N C01G H01G 125.8 . . ?
C01N C01G C00X 108.3(3) . . ?
C00X C01G Fe1 70.2(2) . . ?
C00X C01G H01G 125.8 . . ?
C00E C00H C00I 113.8(3) . . ?
C00J C00H C00E 123.4(3) . . ?
C00J C00H C00I 122.8(3) . . ?
Fe1 C01H H01H 126.0 . . ?
C01J C01H Fe1 69.5(2) . . ?
C01J C01H H01H 126.2 . . ?
C00X C01H Fe1 69.9(2) . . ?
C00X C01H H01H 126.2 . . ?
C00X C01H C01J 107.5(4) . . ?
C017 C00I C00C 135.6(3) . . ?
C017 C00I C00H 118.7(3) . . ?
C00H C00I C00C 105.6(3) . . ?
C020 C01I H01I 108.1 . . ?
C00R C01I C020 112.0(3) . . ?
C00R C01I H01I 108.1 . . ?
C00R C01I C01W 108.2(3) . . ?
C01W C01I C020 112.1(3) . . ?
C01W C01I H01I 108.1 . . ?
C00H C00J C00P 116.2(3) . . ?
C00H C00J C00Q 117.2(3) . . ?
C00Q C00J C00P 126.6(3) . . ?
Fe1 C01J H01J 126.0 . . ?
C01H C01J Fe1 70.1(2) . . ?
C01H C01J H01J 125.7 . . ?
C01N C01J Fe1 69.8(2) . . ?
C01N C01J C01H 108.6(3) . . ?
C01N C01J H01J 125.7 . . ?
C01C C00K Fe1 68.99(19) . . ?
C01C C00K C00M 107.6(3) . . ?
C00M C00K Fe1 68.73(18) . . ?
C00V C00K Fe1 126.2(2) . . ?
C00V C00K C01C 126.9(3) . . ?
C00V C00K C00M 125.5(3) . . ?
Fe05 C01K H01K 127.1 . . ?
C01X C01K Fe05 69.1(2) . . ?
C01X C01K H01K 126.5 . . ?
C01Y C01K Fe05 68.9(2) . . ?
C01Y C01K H01K 126.5 . . ?
C01Y C01K C01X 107.0(4) . . ?
C00D C00L C010 121.0(3) . . ?
C00D C00L C01E 118.3(3) . . ?
C01E C00L C010 120.7(3) . . ?
Fe1 C00M H00M 125.8 . . ?
C00K C00M Fe1 70.0(2) . . ?
C00K C00M H00M 126.2 . . ?
C00Z C00M Fe1 69.5(2) . . ?
C00Z C00M C00K 107.6(3) . . ?
C00Z C00M H00M 126.2 . . ?
Fe05 C01M H01M 125.6 . . ?
C015 C01M Fe05 70.3(2) . . ?
C015 C01M C01A 108.6(3) . . ?
C015 C01M H01M 125.7 . . ?
C01A C01M Fe05 70.0(2) . . ?
C01A C01M H01M 125.7 . . ?
C00G C00N H00N 119.2 . . ?
C00G C00N C00W 121.7(3) . . ?
C00W C00N H00N 119.2 . . ?
Fe1 C01N H01N 126.1 . . ?
C01G C01N Fe1 69.9(2) . . ?
C01G C01N H01N 126.1 . . ?
C01J C01N Fe1 69.5(2) . . ?
C01J C01N C01G 107.9(4) . . ?
C01J C01N H01N 126.1 . . ?
C00R C00O N00B 120.2(3) . . ?
C00R C00O C00U 122.9(3) . . ?
C00U C00O N00B 116.9(3) . . ?
C016 C01O H01B 109.5 . . ?
C016 C01O H01L 109.5 . . ?
C016 C01O H01O 109.5 . . ?
H01B C01O H01L 109.5 . . ?
H01B C01O H01O 109.5 . . ?
H01L C01O H01O 109.5 . . ?
C01F C00P C00J 120.0(3) . . ?
C01F C00P H00P 120.0 . . ?
C00J C00P H00P 120.0 . . ?
C013 C01P H01P 109.5 . . ?
C013 C01P H01Q 109.5 . . ?
C013 C01P H01R 109.5 . . ?
H01P C01P H01Q 109.5 . . ?
H01P C01P H01R 109.5 . . ?
H01Q C01P H01R 109.5 . . ?
C018 C00Q C00J 120.7(3) . . ?
C018 C00Q H00Q 119.7 . . ?
C00J C00Q H00Q 119.7 . . ?
C010 C01Q H01S 109.5 . . ?
C010 C01Q H01T 109.5 . . ?
C010 C01Q H01U 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
H01S C01Q H01U 109.5 . . ?
H01T C01Q H01U 109.5 . . ?
C00O C00R C01I 123.4(3) . . ?
C00T C00R C01I 118.5(3) . . ?
C00T C00R C00O 118.0(3) . . ?
C010 C01R H01V 109.5 . . ?
C010 C01R H01W 109.5 . . ?
C010 C01R H01X 109.5 . . ?
H01V C01R H01W 109.5 . . ?
H01V C01R H01X 109.5 . . ?
H01W C01R H01X 109.5 . . ?
Fe1 C00S H00S 127.1 . . ?
C01C C00S Fe1 69.15(19) . . ?
C01C C00S H00S 126.0 . . ?
C01C C00S C00Z 108.1(3) . . ?
C00Z C00S Fe1 69.4(2) . . ?
C00Z C00S H00S 126.0 . . ?
C01B C00T C00R 120.5(3) . . ?
C01B C00T H00T 119.8 . . ?
C00R C00T H00T 119.8 . . ?
C016 C01T H01Y 109.5 . . ?
C016 C01T H 109.5 . . ?
C016 C01T HA 109.5 . . ?
H01Y C01T H 109.5 . . ?
H01Y C01T HA 109.5 . . ?
H C01T HA 109.5 . . ?
C01D C00U C016 122.4(3) . . ?
C01D C00U C00O 117.0(3) . . ?
C00O C00U C016 120.6(3) . . ?
C2 C01U C01B 171.8(4) . . ?
C019 C00V C00K 178.3(4) . . ?
C01E C00W C019 121.7(3) . . ?
C01E C00W C00N 119.5(3) . . ?
C00N C00W C019 118.7(3) . . ?
C01I C01W H01Z 109.5 . . ?
C01I C01W HB 109.5 . . ?
C01I C01W HC 109.5 . . ?
H01Z C01W HB 109.5 . . ?
H01Z C01W HC 109.5 . . ?
HB C01W HC 109.5 . . ?
Fe1 C00X H00X 126.9 . . ?
C01G C00X Fe1 69.3(2) . . ?
C01G C00X C01H 107.6(3) . . ?
C01G C00X H00X 126.2 . . ?
C01H C00X Fe1 69.1(2) . . ?
C01H C00X H00X 126.2 . . ?
Fe05 C01X H01 124.9 . . ?
C01K C01X Fe05 70.7(2) . . ?
C01K C01X H01 125.4 . . ?
C01Z C01X Fe05 70.6(3) . . ?
C01Z C01X C01K 109.2(4) . . ?
C01Z C01X H01 125.4 . . ?
C013 C00Y H00A 109.5 . . ?
C013 C00Y H00B 109.5 . . ?
C013 C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
Fe05 C01Y H0AA 124.9 . . ?
C021 C01Y Fe05 70.2(2) . . ?
C021 C01Y H0AA 125.3 . . ?
C01K C01Y Fe05 71.2(2) . . ?
C01K C01Y C021 109.4(5) . . ?
C01K C01Y H0AA 125.3 . . ?
Fe1 C00Z H00Z 126.5 . . ?
C00M C00Z Fe1 69.36(19) . . ?
C00M C00Z C00S 108.8(3) . . ?
C00M C00Z H00Z 125.6 . . ?
C00S C00Z Fe1 70.1(2) . . ?
C00S C00Z H00Z 125.6 . . ?
Fe05 C01Z H1AA 126.6 . . ?
C021 C01Z Fe05 69.4(3) . . ?
C021 C01Z H1AA 126.0 . . ?
C01X C01Z Fe05 69.6(2) . . ?
C01X C01Z C021 108.1(4) . . ?
C01X C01Z H1AA 126.0 . . ?
Cl1 C1S Cl2 111.8(2) . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

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
Ni03 N00A C00D C00G 92.2(3) . . . . ?
Ni03 N00A C00D C00L -89.2(3) . . . . ?
Ni03 N00A C00F C00C 8.0(4) . . . . ?
Ni03 N00A C00F C00E -175.5(3) . . . . ?
Ni03 N00B C00C C00F -8.2(4) . . . . ?
Ni03 N00B C00C C00I 175.9(3) . . . . ?
Ni03 N00B C00O C00R -96.6(3) . . . . ?
Ni03 N00B C00O C00U 85.0(3) . . . . ?
Fe1 C01C C00K C00M -58.0(2) . . . . ?
Fe1 C01C C00K C00V 120.1(3) . . . . ?
Fe1 C01C C00S C00Z 58.6(2) . . . . ?
Fe1 C01G C01N C01J 59.4(2) . . . . ?
Fe1 C01G C00X C01H -58.7(2) . . . . ?
Fe1 C01H C01J C01N -59.3(3) . . . . ?
Fe1 C01H C00X C01G 58.8(2) . . . . ?
Fe1 C01J C01N C01G -59.6(2) . . . . ?
Fe1 C00K C00M C00Z -59.6(2) . . . . ?
Fe1 C00M C00Z C00S -59.2(2) . . . . ?
Fe1 C00S C00Z C00M 58.7(2) . . . . ?
Fe05 C012 C014 C2 -121.4(4) . . . . ?
Fe05 C012 C014 C01A 59.8(3) . . . . ?
Fe05 C012 C015 C01M -59.0(3) . . . . ?
Fe05 C014 C01A C01M 58.9(3) . . . . ?
Fe05 C015 C01M C01A -59.7(3) . . . . ?
Fe05 C021 C01Y C01K -60.6(3) . . . . ?
Fe05 C021 C01Z C01X 59.1(3) . . . . ?
Fe05 C01A C01M C015 59.9(3) . . . . ?
Fe05 C01K C01X C01Z -60.4(3) . . . . ?
Fe05 C01K C01Y C021 60.0(3) . . . . ?
Fe05 C01X C01Z C021 -58.9(3) . . . . ?
N00A C00D C00G C013 -3.7(5) . . . . ?
N00A C00D C00G C00N 177.1(3) . . . . ?
N00A C00D C00L C010 1.9(5) . . . . ?
N00A C00D C00L C01E -176.7(3) . . . . ?
N00B C00C C00F N00A 0.0(5) . . . . ?
N00B C00C C00F C00E -177.3(3) . . . . ?
N00B C00C C00I C017 -2.0(7) . . . . ?
N00B C00C C00I C00H 177.4(4) . . . . ?
N00B C00O C00R C01I 5.6(5) . . . . ?
N00B C00O C00R C00T -175.2(3) . . . . ?
N00B C00O C00U C016 -3.0(4) . . . . ?
N00B C00O C00U C01D 174.7(3) . . . . ?
C2 C014 C01A Fe05 121.6(4) . . . . ?
C2 C014 C01A C01M -179.6(4) . . . . ?
C011 C00E C00F N00A 0.2(7) . . . . ?
C011 C00E C00F C00C 176.9(4) . . . . ?
C011 C00E C00H C00I -176.6(3) . . . . ?
C011 C00E C00H C00J 1.6(5) . . . . ?
C011 C01F C00P C00J -0.8(6) . . . . ?
C012 C014 C01A Fe05 -59.7(3) . . . . ?
C012 C014 C01A C01M -0.9(4) . . . . ?
C012 C015 C01M Fe05 59.0(3) . . . . ?
C012 C015 C01M C01A -0.7(4) . . . . ?
C013 C00G C00N C00W -179.2(3) . . . . ?
C014 C012 C015 Fe05 59.1(3) . . . . ?
C014 C012 C015 C01M 0.2(4) . . . . ?
C014 C01A C01M Fe05 -58.9(3) . . . . ?
C014 C01A C01M C015 1.0(4) . . . . ?
C015 C012 C014 Fe05 -59.4(3) . . . . ?
C015 C012 C014 C2 179.2(3) . . . . ?
C015 C012 C014 C01A 0.4(4) . . . . ?
C017 C018 C00Q C00J -0.6(5) . . . . ?
C018 C017 C00I C00C -179.5(3) . . . . ?
C018 C017 C00I C00H 1.1(5) . . . . ?
C020 C01I C00R C00O -124.7(4) . . . . ?
C020 C01I C00R C00T 56.1(4) . . . . ?
C01B C01D C00U C016 178.3(3) . . . . ?
C01B C01D C00U C00O 0.7(5) . . . . ?
C00C N00B C00O C00R 77.2(4) . . . . ?
C00C N00B C00O C00U -101.2(3) . . . . ?
C01C C00K C00M Fe1 58.2(2) . . . . ?
C01C C00K C00M C00Z -1.4(4) . . . . ?
C01C C00S C00Z Fe1 -58.5(2) . . . . ?
C01C C00S C00Z C00M 0.2(4) . . . . ?
C00D N00A C00F C00C -172.4(3) . . . . ?
C00D N00A C00F C00E 4.1(6) . . . . ?
C00D C00G C00N C00W 0.0(5) . . . . ?
C01D C01B C00T C00R -3.4(5) . . . . ?
C00E C011 C01F C00P 2.4(6) . . . . ?
C00E C00H C00I C017 177.8(3) . . . . ?
C00E C00H C00I C00C -1.7(4) . . . . ?
C00E C00H C00J C00P 0.1(5) . . . . ?
C00E C00H C00J C00Q -179.0(3) . . . . ?
C00F N00A C00D C00G -87.2(4) . . . . ?
C00F N00A C00D C00L 91.4(4) . . . . ?
C00F C00C C00I C017 -178.3(4) . . . . ?
C00F C00C C00I C00H 1.2(3) . . . . ?
C00F C00E C00H C00I 1.5(4) . . . . ?
C00F C00E C00H C00J 179.6(3) . . . . ?
C01F C011 C00E C00F 180.0(4) . . . . ?
C01F C011 C00E C00H -2.7(5) . . . . ?
C00G C00D C00L C010 -179.6(3) . . . . ?
C00G C00D C00L C01E 1.8(5) . . . . ?
C00G C00N C00W C019 178.2(3) . . . . ?
C00G C00N C00W C01E 1.0(5) . . . . ?
C00H C00E C00F N00A -177.4(4) . . . . ?
C00H C00E C00F C00C -0.6(3) . . . . ?
C00H C00J C00P C01F -0.5(5) . . . . ?
C00H C00J C00Q C018 1.4(5) . . . . ?
C01H C01J C01N Fe1 59.5(3) . . . . ?
C01H C01J C01N C01G -0.1(4) . . . . ?
C00I C017 C018 C00Q -0.7(5) . . . . ?
C00I C00C C00F N00A 177.0(3) . . . . ?
C00I C00C C00F C00E -0.3(3) . . . . ?
C00I C00H C00J C00P 178.1(3) . . . . ?
C00I C00H C00J C00Q -1.0(5) . . . . ?
C01I C00R C00T C01B 179.8(3) . . . . ?
C00J C00H C00I C017 -0.3(5) . . . . ?
C00J C00H C00I C00C -179.9(3) . . . . ?
C01J C01H C00X Fe1 -59.5(3) . . . . ?
C01J C01H C00X C01G -0.7(4) . . . . ?
C00K C01C C00S Fe1 -59.8(2) . . . . ?
C00K C01C C00S C00Z -1.1(4) . . . . ?
C00K C00M C00Z Fe1 59.9(2) . . . . ?
C00K C00M C00Z C00S 0.7(4) . . . . ?
C01K C01X C01Z Fe05 60.4(3) . . . . ?
C01K C01X C01Z C021 1.5(5) . . . . ?
C00L C00D C00G C013 177.8(3) . . . . ?
C00L C00D C00G C00N -1.4(5) . . . . ?
C00L C01E C00W C019 -177.7(3) . . . . ?
C00L C01E C00W C00N -0.6(5) . . . . ?
C01N C01G C00X Fe1 59.4(2) . . . . ?
C01N C01G C00X C01H 0.7(4) . . . . ?
C00O N00B C00C C00F 177.0(3) . . . . ?
C00O N00B C00C C00I 1.0(5) . . . . ?
C00O C00R C00T C01B 0.5(5) . . . . ?
C01O C016 C00U C01D -88.6(4) . . . . ?
C01O C016 C00U C00O 88.9(4) . . . . ?
C00P C00J C00Q C018 -177.5(3) . . . . ?
C01P C013 C00G C00D 123.6(4) . . . . ?
C01P C013 C00G C00N -57.2(4) . . . . ?
C00Q C00J C00P C01F 178.4(4) . . . . ?
C01Q C010 C00L C00D -102.3(4) . . . . ?
C01Q C010 C00L C01E 76.3(4) . . . . ?
C00R C00O C00U C016 178.7(3) . . . . ?
C00R C00O C00U C01D -3.6(5) . . . . ?
C01R C010 C00L C00D 133.3(3) . . . . ?
C01R C010 C00L C01E -48.1(4) . . . . ?
C00S C01C C00K Fe1 59.6(2) . . . . ?
C00S C01C C00K C00M 1.6(4) . . . . ?
C00S C01C C00K C00V 179.7(3) . . . . ?
C00T C01B C01D C00U 2.7(5) . . . . ?
C01T C016 C00U C01D 35.1(5) . . . . ?
C01T C016 C00U C00O -147.4(3) . . . . ?
C00U C00O C00R C01I -176.1(3) . . . . ?
C00U C00O C00R C00T 3.0(5) . . . . ?
C01U C01B C01D C00U -178.6(3) . . . . ?
C01U C01B C00T C00R 177.9(3) . . . . ?
C00V C00K C00M Fe1 -120.0(3) . . . . ?
C00V C00K C00M C00Z -179.6(3) . . . . ?
C00W C01E C00L C010 -179.3(3) . . . . ?
C00W C01E C00L C00D -0.7(5) . . . . ?
C01W C01I C00R C00O 111.3(4) . . . . ?
C01W C01I C00R C00T -67.9(4) . . . . ?
C00X C01G C01N Fe1 -59.8(2) . . . . ?
C00X C01G C01N C01J -0.4(4) . . . . ?
C00X C01H C01J Fe1 59.8(3) . . . . ?
C00X C01H C01J C01N 0.5(4) . . . . ?
C01X C01K C01Y Fe05 -58.8(3) . . . . ?
C01X C01K C01Y C021 1.2(5) . . . . ?
C00Y C013 C00G C00D -111.4(4) . . . . ?
C00Y C013 C00G C00N 67.8(4) . . . . ?
C01Y C021 C01Z Fe05 -59.8(3) . . . . ?
C01Y C021 C01Z C01X -0.7(5) . . . . ?
C01Y C01K C01X Fe05 58.7(3) . . . . ?
C01Y C01K C01X C01Z -1.7(5) . . . . ?
C01Z C021 C01Y Fe05 60.3(3) . . . . ?
C01Z C021 C01Y C01K -0.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 387.7 110.9 ?
2 0.088 0.247 0.463 7.8 0.0 ?
3 -0.087 0.753 0.538 7.8 0.0 ?
4 0.127 0.058 0.235 10.8 0.0 ?
5 0.500 1.000 0.500 387.7 110.9 ?
6 0.373 0.558 0.265 10.8 0.0 ?
7 0.412 0.747 0.038 7.8 0.0 ?
8 0.587 0.253 0.963 7.8 0.0 ?
9 0.627 0.442 0.735 10.8 0.0 ?
10 0.873 0.942 0.765 10.8 0.0 ?

_shelx_SHELXL_version_number     2015/1
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
