# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_tx13936a_auto
_database_code_depnum_ccdc_archive 'CCDC 2356541'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H42 Br2 F4 N2 Ni O3'
_chemical_formula_sum            'C55 H42 Br2 F4 N2 Ni O3'
_chemical_formula_weight         1073.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOFBrClNi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.4700(2)
_cell_length_b                   15.97260(10)
_cell_length_c                   21.2499(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4430(10)
_cell_angle_gamma                90
_cell_volume                     5388.35(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23597
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      77.5260
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.795
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  93.00   0.50    0.16    --   46.66-125.00 -30.00  148
  2  ω     42.00 103.00   0.50    0.65    --  108.85-125.00  90.00  122
  3  ω     58.00 100.00   0.50    0.65    --  108.85 -94.00 150.00   84
  4  ω     65.00 106.00   0.50    0.16    --   46.66  51.00 -25.00   82
  5  ω     92.00 170.00   0.50    0.65    --  108.85  61.00-120.00  156
  6  ω     95.00 177.00   0.50    0.65    --  108.85  45.00 -90.00  164
  7  ω     95.00 177.00   0.50    0.65    --  108.85  51.00 -25.00  164
  8  ω      8.00  34.00   0.50    0.16    --   46.66 -51.00-170.00   52
  9  ω    -23.00  29.00   0.50    0.16    --  -46.66  19.00 -30.00  104
 10  ω    -16.00  26.00   0.50    0.16    --  -46.66  51.00 -25.00   84
 11  ω     36.00  75.00   0.50    0.65    --  108.85 -61.00-180.00   78
 12  ω     36.00  75.00   0.50    0.65    --  108.85 -61.00 120.00   78
 13  ω    -22.00  29.00   0.50    0.16    --  -46.66  19.00 120.00  102
 14  ω    -68.00 -43.00   0.50    0.65    -- -104.50  61.00 -60.00   50
 15  ω   -101.00 -75.00   0.50    0.65    -- -104.50  77.00-180.00   52
 16  ω    -57.00 -31.00   0.50    0.65    -- -104.50  77.00-180.00   52
 17  ω    -64.00 -32.00   0.50    0.65    -- -104.50  61.00-180.00   64
 18  ω    -64.00 -31.00   0.50    0.65    -- -104.50  61.00-150.00   66
 19  ω    -99.00 -37.00   0.50    0.65    -- -104.50  77.00 -30.00  124
 20  ω    -68.00 -31.00   0.50    0.65    -- -104.50  61.00  30.00   74
 21  ω    -68.00 -31.00   0.50    0.65    -- -104.50  61.00  90.00   74
 22  ω    -67.00 -42.00   0.50    0.65    -- -104.50  61.00 120.00   50
 23  ω   -118.00 -39.00   0.50    0.16    --  -46.66 -51.00-170.00  158
 24  ω   -170.00-144.00   0.50    0.65    -- -104.50 -51.00-170.00   52
 25  ω   -111.00 -62.00   0.50    0.65    -- -104.50 125.00-180.00   98
 26  ω   -149.00 -88.00   0.50    0.65    -- -104.50 -61.00 120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0288655000
_diffrn_orient_matrix_UB_12      -0.0086709000
_diffrn_orient_matrix_UB_13      0.0629527000
_diffrn_orient_matrix_UB_21      -0.0709584000
_diffrn_orient_matrix_UB_22      -0.0596955000
_diffrn_orient_matrix_UB_23      -0.0354385000
_diffrn_orient_matrix_UB_31      0.0596482000
_diffrn_orient_matrix_UB_32      -0.0752051000
_diffrn_orient_matrix_UB_33      0.0209340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9832
_reflns_number_total             11062
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.000056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.047
_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)+(0.0206P)²+17.3842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C41(H41)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C4(H4), C3(H3), C47(H47), C31(H31), C5(H5), C34(H34), C46(H46),
 C67(H67), C38(H38), C28(H28), C43(H43), C8(H8), C37(H37), C65(H65), C66(H66),
 C35(H35), C10(H10), C53(H53), C44(H44), C29(H29), C49(H49), C9(H9), C52(H52),
 C50(H50)
2.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C70(H70A,H70B,H70C), C61(H61A,H61B,H61C), C69(H69A,H69B,
 H69C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br2 Br 0.17783(2) 0.39968(2) 0.44025(2) 0.03443(10) Uani 1 1 d . . . . .
Br1 Br 0.28722(3) 0.17645(2) 0.50788(2) 0.03958(11) Uani 1 1 d . . . . .
Ni1 Ni 0.20861(3) 0.25937(3) 0.42275(3) 0.02464(13) Uani 1 1 d . . . . .
O56 O 0.36682(14) 0.45044(14) 0.22217(12) 0.0297(5) Uani 1 1 d . . . . .
O60 O 0.52090(13) 0.20196(14) 0.30601(12) 0.0295(5) Uani 1 1 d . . . . .
O58 O 0.50825(15) 0.35168(15) 0.23778(13) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.24600(15) 0.24874(14) 0.33884(12) 0.0195(5) Uani 1 1 d . . . . .
F3 F 0.3042(2) 0.75130(14) 0.34020(14) 0.0623(8) Uani 1 1 d . . . . .
F2 F 0.24330(17) -0.12733(15) 0.21664(14) 0.0595(7) Uani 1 1 d . . . . .
F1 F 0.72063(17) 0.0928(2) 0.53510(15) 0.0694(8) Uani 1 1 d . . . . .
N2 N 0.10631(16) 0.19590(16) 0.36988(13) 0.0228(5) Uani 1 1 d . . . . .
F4 F -0.0178(2) 0.30058(19) 0.05877(14) 0.0740(9) Uani 1 1 d . . . . .
C1 C 0.19237(18) 0.20645(17) 0.29572(15) 0.0211(6) Uani 1 1 d . . . . .
C21 C 0.31872(18) 0.28025(18) 0.31995(15) 0.0206(6) Uani 1 1 d . . . . .
C14 C 0.37642(19) 0.38054(19) 0.26051(16) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.18582(19) 0.17867(18) 0.22883(16) 0.0222(6) Uani 1 1 d . . . . .
C22 C 0.44662(19) 0.3287(2) 0.26688(17) 0.0261(7) Uani 1 1 d . . . . .
C24 C 0.39023(19) 0.22929(18) 0.33117(15) 0.0227(6) Uani 1 1 d . . . . .
C20 C 0.31083(18) 0.35708(18) 0.28750(15) 0.0209(6) Uani 1 1 d . . . . .
C26 C 0.23225(19) 0.41068(18) 0.27951(15) 0.0223(6) Uani 1 1 d . . . . .
H26 H 0.207926 0.392487 0.315688 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1100(2) 0.13214(19) 0.20952(16) 0.0254(6) Uani 1 1 d . . . . .
C12 C 0.11497(19) 0.17567(19) 0.31349(16) 0.0229(6) Uani 1 1 d . . . . .
C32 C 0.2216(2) 0.56623(19) 0.24689(17) 0.0270(7) Uani 1 1 d . . . . .
H32 H 0.188644 0.551826 0.204392 0.032 Uiso 1 1 calc R U . . .
C27 C 0.25206(19) 0.50342(18) 0.29248(16) 0.0236(6) Uani 1 1 d . . . . .
C23 C 0.45440(18) 0.25456(19) 0.30301(16) 0.0243(6) Uani 1 1 d . . . . .
C41 C 0.3938(2) 0.14772(19) 0.37024(17) 0.0256(6) Uani 1 1 d . . . . .
H41 H 0.356803 0.157622 0.399920 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0651(2) 0.1284(2) 0.25815(17) 0.0285(7) Uani 1 1 d . . . . .
C33 C 0.16430(19) 0.38993(18) 0.21712(16) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.0815(2) 0.0947(2) 0.14829(17) 0.0310(7) Uani 1 1 d . . . . .
C42 C 0.3542(2) 0.07432(18) 0.32721(17) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.2051(2) 0.1522(2) 0.12275(17) 0.0302(7) Uani 1 1 d . . . . .
H4 H 0.237517 0.159546 0.092260 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2337(2) 0.1883(2) 0.18483(17) 0.0267(7) Uani 1 1 d . . . . .
H3 H 0.285076 0.218879 0.196475 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3691(2) 0.0577(2) 0.26708(18) 0.0318(7) Uani 1 1 d . . . . .
H47 H 0.405347 0.093483 0.251334 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0320(2) 0.1686(2) 0.38809(16) 0.0260(6) Uani 1 1 d . . . . .
C48 C 0.4810(2) 0.1291(2) 0.41536(17) 0.0297(7) Uani 1 1 d . . . . .
C31 C 0.2393(2) 0.6505(2) 0.26315(19) 0.0354(8) Uani 1 1 d . . . . .
H31 H 0.218570 0.693423 0.232098 0.042 Uiso 1 1 calc R U . . .
C64 C -0.0361(2) 0.2238(2) 0.37844(17) 0.0309(7) Uani 1 1 d . . . . .
C5 C 0.1317(2) 0.1064(2) 0.10437(17) 0.0325(7) Uani 1 1 d . . . . .
H5 H 0.114735 0.082608 0.061916 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0842(2) 0.3698(2) 0.22223(18) 0.0319(7) Uani 1 1 d . . . . .
H34 H 0.071759 0.375683 0.263167 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3320(2) -0.0100(2) 0.2297(2) 0.0374(8) Uani 1 1 d . . . . .
H46 H 0.342626 -0.021120 0.188708 0.045 Uiso 1 1 calc R U . . .
C67 C -0.0431(2) 0.0640(2) 0.42935(18) 0.0360(8) Uani 1 1 d . . . . .
H67 H -0.046638 0.009173 0.445806 0.043 Uiso 1 1 calc R U . . .
C68 C 0.0303(2) 0.0883(2) 0.41320(17) 0.0310(7) Uani 1 1 d . . . . .
C38 C 0.1804(2) 0.3826(2) 0.15627(17) 0.0314(7) Uani 1 1 d . . . . .
H38 H 0.234113 0.397679 0.151350 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3002(2) 0.5264(2) 0.35437(18) 0.0351(8) Uani 1 1 d . . . . .
H28 H 0.321265 0.484120 0.385943 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3006(2) 0.0211(2) 0.3493(2) 0.0372(8) Uani 1 1 d . . . . .
H43 H 0.289756 0.031526 0.390334 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0041(2) 0.0501(3) 0.13660(19) 0.0404(9) Uani 1 1 d . . . . .
H8 H -0.017361 0.021962 0.096180 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1189(3) 0.3535(2) 0.10284(19) 0.0397(9) Uani 1 1 d . . . . .
H37 H 0.130266 0.348261 0.061466 0.048 Uiso 1 1 calc R U . . .
C65 C -0.1073(2) 0.1969(3) 0.39685(18) 0.0363(8) Uani 1 1 d . . . . .
H65 H -0.154000 0.233510 0.392040 0.044 Uiso 1 1 calc R U . . .
C66 C -0.1103(2) 0.1177(3) 0.42191(19) 0.0389(9) Uani 1 1 d . . . . .
H66 H -0.159054 0.100067 0.434126 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2868(3) 0.6696(2) 0.3246(2) 0.0402(9) Uani 1 1 d . . . . .
C36 C 0.0417(3) 0.3324(2) 0.1105(2) 0.0452(10) Uani 1 1 d . . . . .
C35 C 0.0218(2) 0.3411(2) 0.1687(2) 0.0440(10) Uani 1 1 d . . . . .
H35 H -0.032966 0.327969 0.172451 0.053 Uiso 1 1 calc R U . . .
C57 C 0.4269(2) 0.5159(2) 0.2460(2) 0.0439(10) Uani 1 1 d . . . . .
H57A H 0.423644 0.557382 0.211466 0.066 Uiso 1 1 calc R U . . .
H57B H 0.483706 0.492019 0.259138 0.066 Uiso 1 1 calc R U . . .
H57C H 0.414242 0.542928 0.283716 0.066 Uiso 1 1 calc R U . . .
C10 C -0.0113(2) 0.0864(2) 0.24426(19) 0.0377(8) Uani 1 1 d . . . . .
H10 H -0.043470 0.084146 0.275246 0.045 Uiso 1 1 calc R U . . .
C70 C 0.1037(2) 0.0283(2) 0.4213(2) 0.0398(9) Uani 1 1 d . . . . .
H70A H 0.111541 0.014663 0.378320 0.060 Uiso 1 1 calc R U . . .
H70B H 0.091975 -0.023135 0.442478 0.060 Uiso 1 1 calc R U . . .
H70C H 0.155015 0.054462 0.448299 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2795(2) -0.0609(2) 0.2534(2) 0.0414(9) Uani 1 1 d . . . . .
C53 C 0.5261(2) 0.0574(2) 0.4102(2) 0.0417(9) Uani 1 1 d . . . . .
H53 H 0.501886 0.016404 0.378403 0.050 Uiso 1 1 calc R U . . .
C61 C 0.6037(2) 0.2350(3) 0.3347(2) 0.0430(9) Uani 1 1 d . . . . .
H61A H 0.622560 0.266745 0.301728 0.065 Uiso 1 1 calc R U . . .
H61B H 0.642837 0.188727 0.350669 0.065 Uiso 1 1 calc R U . . .
H61C H 0.602037 0.271905 0.371123 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2629(3) -0.0467(2) 0.3122(2) 0.0446(10) Uani 1 1 d . . . . .
H44 H 0.226152 -0.082708 0.327329 0.053 Uiso 1 1 calc R U . . .
C69 C -0.0353(2) 0.3081(3) 0.3467(2) 0.0478(10) Uani 1 1 d . . . . .
H69A H 0.013841 0.340075 0.371069 0.072 Uiso 1 1 calc R U . . .
H69B H -0.086848 0.338680 0.346824 0.072 Uiso 1 1 calc R U . . .
H69C H -0.032370 0.300384 0.301617 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3183(3) 0.6099(2) 0.3710(2) 0.0428(9) Uani 1 1 d . . . . .
H29 H 0.351446 0.625068 0.413319 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5161(3) 0.1857(3) 0.4648(2) 0.0467(10) Uani 1 1 d . . . . .
H49 H 0.484915 0.233776 0.470498 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0398(3) 0.0472(3) 0.1831(2) 0.0450(10) Uani 1 1 d . . . . .
H9 H -0.091609 0.017567 0.173568 0.054 Uiso 1 1 calc R U . . .
C52 C 0.6061(3) 0.0449(3) 0.4511(2) 0.0522(11) Uani 1 1 d . . . . .
H52 H 0.636816 -0.004200 0.447097 0.063 Uiso 1 1 calc R U . . .
C51 C 0.6401(3) 0.1032(3) 0.4967(2) 0.0493(10) Uani 1 1 d . . . . .
C59 C 0.4957(3) 0.3214(4) 0.1735(3) 0.0629(13) Uani 1 1 d . . . . .
H59A H 0.440277 0.339194 0.146856 0.094 Uiso 1 1 calc R U . . .
H59B H 0.498638 0.260092 0.174244 0.094 Uiso 1 1 calc R U . . .
H59C H 0.539570 0.343808 0.154819 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5958(3) 0.1730(3) 0.5060(2) 0.0576(12) Uani 1 1 d . . . . .
H50 H 0.619399 0.211741 0.539894 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni1 2.3490(6) . ?
Br1 Ni1 2.3357(7) . ?
Ni1 N1 2.043(2) . ?
Ni1 N2 2.030(3) . ?
O56 C14 1.366(4) . ?
O56 C57 1.435(4) . ?
O60 C23 1.368(4) . ?
O60 C61 1.437(4) . ?
O58 C22 1.372(4) . ?
O58 C59 1.411(5) . ?
N1 C1 1.283(4) . ?
N1 C21 1.451(3) . ?
F3 C30 1.358(4) . ?
F2 C45 1.357(4) . ?
F1 C51 1.370(5) . ?
N2 C12 1.285(4) . ?
N2 C13 1.445(4) . ?
F4 C36 1.362(5) . ?
C1 C2 1.465(4) . ?
C1 C12 1.505(4) . ?
C21 C24 1.399(4) . ?
C21 C20 1.397(4) . ?
C14 C22 1.399(4) . ?
C14 C20 1.402(4) . ?
C2 C7 1.417(4) . ?
C2 C3 1.383(4) . ?
C22 C23 1.398(4) . ?
C24 C23 1.405(4) . ?
C24 C41 1.538(4) . ?
C20 C26 1.523(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.526(4) . ?
C26 C33 1.526(5) . ?
C7 C11 1.423(4) . ?
C7 C6 1.395(5) . ?
C12 C11 1.453(5) . ?
C32 H32 0.9500 . ?
C32 C27 1.392(5) . ?
C32 C31 1.400(5) . ?
C27 C28 1.392(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.523(4) . ?
C41 C48 1.528(5) . ?
C11 C10 1.386(5) . ?
C33 C34 1.390(4) . ?
C33 C38 1.392(5) . ?
C6 C5 1.415(5) . ?
C6 C8 1.423(5) . ?
C42 C47 1.389(5) . ?
C42 C43 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.402(5) . ?
C4 C5 1.377(5) . ?
C3 H3 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.384(5) . ?
C13 C64 1.399(5) . ?
C13 C68 1.391(5) . ?
C48 C53 1.384(5) . ?
C48 C49 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.366(6) . ?
C64 C65 1.399(5) . ?
C64 C69 1.508(5) . ?
C5 H5 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.376(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.397(5) . ?
C67 C66 1.376(6) . ?
C68 C70 1.517(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.367(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(6) . ?
C66 H66 0.9500 . ?
C30 C29 1.371(6) . ?
C36 C35 1.367(6) . ?
C35 H35 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.406(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C45 C44 1.368(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C44 H44 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C29 H29 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(6) . ?
C9 H9 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.353(7) . ?
C51 C50 1.375(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C50 H50 0.9500 . ?

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
Br1 Ni1 Br2 121.13(3) . . ?
N1 Ni1 Br2 110.21(7) . . ?
N1 Ni1 Br1 113.27(7) . . ?
N2 Ni1 Br2 112.45(8) . . ?
N2 Ni1 Br1 110.65(8) . . ?
N2 Ni1 N1 82.76(10) . . ?
C14 O56 C57 115.2(3) . . ?
C23 O60 C61 116.9(3) . . ?
C22 O58 C59 114.2(3) . . ?
C1 N1 Ni1 110.92(19) . . ?
C1 N1 C21 116.6(2) . . ?
C21 N1 Ni1 132.5(2) . . ?
C12 N2 Ni1 111.1(2) . . ?
C12 N2 C13 119.1(3) . . ?
C13 N2 Ni1 129.8(2) . . ?
N1 C1 C2 135.3(3) . . ?
N1 C1 C12 117.4(3) . . ?
C2 C1 C12 107.2(3) . . ?
C24 C21 N1 118.1(3) . . ?
C20 C21 N1 117.8(3) . . ?
C20 C21 C24 124.0(3) . . ?
O56 C14 C22 120.2(3) . . ?
O56 C14 C20 118.9(3) . . ?
C22 C14 C20 120.6(3) . . ?
C7 C2 C1 105.7(3) . . ?
C3 C2 C1 135.6(3) . . ?
C3 C2 C7 118.7(3) . . ?
O58 C22 C14 119.3(3) . . ?
O58 C22 C23 120.2(3) . . ?
C23 C22 C14 120.5(3) . . ?
C21 C24 C23 117.1(3) . . ?
C21 C24 C41 119.7(3) . . ?
C23 C24 C41 123.2(3) . . ?
C21 C20 C14 117.1(3) . . ?
C21 C20 C26 120.9(3) . . ?
C14 C20 C26 121.9(3) . . ?
C20 C26 H26 104.7 . . ?
C20 C26 C27 113.0(2) . . ?
C20 C26 C33 112.3(2) . . ?
C27 C26 H26 104.7 . . ?
C27 C26 C33 116.1(3) . . ?
C33 C26 H26 104.7 . . ?
C2 C7 C11 113.6(3) . . ?
C6 C7 C2 123.1(3) . . ?
C6 C7 C11 123.3(3) . . ?
N2 C12 C1 117.6(3) . . ?
N2 C12 C11 134.9(3) . . ?
C11 C12 C1 107.5(3) . . ?
C27 C32 H32 119.7 . . ?
C27 C32 C31 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C32 C27 C26 123.6(3) . . ?
C32 C27 C28 118.4(3) . . ?
C28 C27 C26 117.9(3) . . ?
O60 C23 C22 120.1(3) . . ?
O60 C23 C24 119.2(3) . . ?
C22 C23 C24 120.5(3) . . ?
C24 C41 H41 105.3 . . ?
C42 C41 C24 112.3(3) . . ?
C42 C41 H41 105.3 . . ?
C42 C41 C48 114.1(3) . . ?
C48 C41 C24 113.5(3) . . ?
C48 C41 H41 105.3 . . ?
C7 C11 C12 106.0(3) . . ?
C10 C11 C7 118.9(3) . . ?
C10 C11 C12 135.2(3) . . ?
C34 C33 C26 118.3(3) . . ?
C34 C33 C38 118.2(3) . . ?
C38 C33 C26 123.3(3) . . ?
C7 C6 C5 116.6(3) . . ?
C7 C6 C8 116.1(3) . . ?
C5 C6 C8 127.2(3) . . ?
C47 C42 C41 123.1(3) . . ?
C47 C42 C43 118.4(3) . . ?
C43 C42 C41 118.4(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C42 C47 H47 119.4 . . ?
C46 C47 C42 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C64 C13 N2 118.2(3) . . ?
C68 C13 N2 119.1(3) . . ?
C68 C13 C64 122.7(3) . . ?
C53 C48 C41 123.1(3) . . ?
C53 C48 C49 118.2(4) . . ?
C49 C48 C41 118.7(3) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 C32 118.6(3) . . ?
C30 C31 H31 120.7 . . ?
C13 C64 C65 117.7(3) . . ?
C13 C64 C69 121.8(3) . . ?
C65 C64 C69 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.5(4) . . ?
C35 C34 H34 119.3 . . ?
C47 C46 H46 120.8 . . ?
C45 C46 C47 118.4(4) . . ?
C45 C46 H46 120.8 . . ?
C68 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.4(3) . . ?
C13 C68 C67 117.3(3) . . ?
C13 C68 C70 121.9(3) . . ?
C67 C68 C70 120.8(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.6 . . ?
C6 C8 H8 119.7 . . ?
C9 C8 C6 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C38 C37 H37 120.5 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
F3 C30 C31 118.6(3) . . ?
F3 C30 C29 118.5(4) . . ?
C31 C30 C29 122.9(3) . . ?
F4 C36 C37 119.2(4) . . ?
F4 C36 C35 118.3(4) . . ?
C35 C36 C37 122.5(4) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 118.0(4) . . ?
C36 C35 H35 121.0 . . ?
O56 C57 H57A 109.5 . . ?
O56 C57 H57B 109.5 . . ?
O56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C11 C10 H10 120.9 . . ?
C11 C10 C9 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
F2 C45 C46 118.3(4) . . ?
F2 C45 C44 119.4(4) . . ?
C44 C45 C46 122.3(3) . . ?
C48 C53 H53 119.7 . . ?
C48 C53 C52 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
O60 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
O60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 H44 120.6 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 H29 121.0 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.1(4) . . ?
C50 C49 H49 119.4 . . ?
C8 C9 C10 122.8(3) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C53 C52 H52 120.2 . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 H52 120.2 . . ?
F1 C51 C50 118.6(4) . . ?
C52 C51 F1 119.6(4) . . ?
C52 C51 C50 121.8(4) . . ?
O58 C59 H59A 109.5 . . ?
O58 C59 H59B 109.5 . . ?
O58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C49 C50 H50 120.8 . . ?
C51 C50 C49 118.5(4) . . ?
C51 C50 H50 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 -179.3(3) . . . . ?
Ni1 N1 C1 C12 1.2(3) . . . . ?
Ni1 N1 C21 C24 91.5(3) . . . . ?
Ni1 N1 C21 C20 -92.9(3) . . . . ?
Ni1 N2 C12 C1 -4.2(3) . . . . ?
Ni1 N2 C12 C11 177.0(3) . . . . ?
Ni1 N2 C13 C64 88.2(4) . . . . ?
Ni1 N2 C13 C68 -93.0(3) . . . . ?
O56 C14 C22 O58 4.3(5) . . . . ?
O56 C14 C22 C23 -176.3(3) . . . . ?
O56 C14 C20 C21 172.7(3) . . . . ?
O56 C14 C20 C26 -4.7(5) . . . . ?
O58 C22 C23 O60 -4.2(5) . . . . ?
O58 C22 C23 C24 -177.9(3) . . . . ?
N1 C1 C2 C7 178.9(3) . . . . ?
N1 C1 C2 C3 -1.7(6) . . . . ?
N1 C1 C12 N2 2.1(4) . . . . ?
N1 C1 C12 C11 -178.8(3) . . . . ?
N1 C21 C24 C23 169.7(3) . . . . ?
N1 C21 C24 C41 -7.5(4) . . . . ?
N1 C21 C20 C14 -170.2(3) . . . . ?
N1 C21 C20 C26 7.2(4) . . . . ?
F3 C30 C29 C28 -179.8(4) . . . . ?
F2 C45 C44 C43 179.7(4) . . . . ?
F1 C51 C50 C49 176.6(4) . . . . ?
N2 C12 C11 C7 178.0(3) . . . . ?
N2 C12 C11 C10 -0.2(7) . . . . ?
N2 C13 C64 C65 -179.4(3) . . . . ?
N2 C13 C64 C69 3.2(5) . . . . ?
N2 C13 C68 C67 -179.1(3) . . . . ?
N2 C13 C68 C70 -0.7(5) . . . . ?
F4 C36 C35 C34 176.9(3) . . . . ?
C1 N1 C21 C24 -89.5(3) . . . . ?
C1 N1 C21 C20 86.1(3) . . . . ?
C1 C2 C7 C11 1.1(4) . . . . ?
C1 C2 C7 C6 -179.8(3) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C12 C11 C7 -0.9(3) . . . . ?
C1 C12 C11 C10 -179.0(4) . . . . ?
C21 N1 C1 C2 1.5(5) . . . . ?
C21 N1 C1 C12 -178.0(2) . . . . ?
C21 C24 C23 O60 -172.3(3) . . . . ?
C21 C24 C23 C22 1.5(5) . . . . ?
C21 C24 C41 C42 86.5(3) . . . . ?
C21 C24 C41 C48 -142.3(3) . . . . ?
C21 C20 C26 C27 136.8(3) . . . . ?
C21 C20 C26 C33 -89.5(3) . . . . ?
C14 C22 C23 O60 176.4(3) . . . . ?
C14 C22 C23 C24 2.6(5) . . . . ?
C14 C20 C26 C27 -46.0(4) . . . . ?
C14 C20 C26 C33 87.7(3) . . . . ?
C2 C1 C12 N2 -177.5(3) . . . . ?
C2 C1 C12 C11 1.6(3) . . . . ?
C2 C7 C11 C12 -0.2(4) . . . . ?
C2 C7 C11 C10 178.4(3) . . . . ?
C2 C7 C6 C5 -1.2(5) . . . . ?
C2 C7 C6 C8 180.0(3) . . . . ?
C22 C14 C20 C21 -0.6(5) . . . . ?
C22 C14 C20 C26 -177.9(3) . . . . ?
C24 C21 C20 C14 5.1(5) . . . . ?
C24 C21 C20 C26 -177.6(3) . . . . ?
C24 C41 C42 C47 44.7(4) . . . . ?
C24 C41 C42 C43 -135.6(3) . . . . ?
C24 C41 C48 C53 -120.1(4) . . . . ?
C24 C41 C48 C49 61.4(4) . . . . ?
C20 C21 C24 C23 -5.5(5) . . . . ?
C20 C21 C24 C41 177.2(3) . . . . ?
C20 C14 C22 O58 177.4(3) . . . . ?
C20 C14 C22 C23 -3.1(5) . . . . ?
C20 C26 C27 C32 121.8(3) . . . . ?
C20 C26 C27 C28 -61.1(4) . . . . ?
C20 C26 C33 C34 125.9(3) . . . . ?
C20 C26 C33 C38 -48.0(4) . . . . ?
C26 C27 C28 C29 -177.4(3) . . . . ?
C26 C33 C34 C35 -172.7(3) . . . . ?
C26 C33 C38 C37 171.9(3) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C7 C11 C10 C9 1.7(6) . . . . ?
C7 C6 C5 C4 0.6(5) . . . . ?
C7 C6 C8 C9 1.8(6) . . . . ?
C12 N2 C13 C64 -95.7(4) . . . . ?
C12 N2 C13 C68 83.1(4) . . . . ?
C12 C1 C2 C7 -1.6(3) . . . . ?
C12 C1 C2 C3 177.8(3) . . . . ?
C12 C11 C10 C9 179.7(4) . . . . ?
C32 C27 C28 C29 -0.1(5) . . . . ?
C32 C31 C30 F3 179.7(3) . . . . ?
C32 C31 C30 C29 0.2(6) . . . . ?
C27 C26 C33 C34 -102.0(3) . . . . ?
C27 C26 C33 C38 84.2(4) . . . . ?
C27 C32 C31 C30 0.0(5) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C23 C24 C41 C42 -90.6(4) . . . . ?
C23 C24 C41 C48 40.6(4) . . . . ?
C41 C24 C23 O60 4.9(5) . . . . ?
C41 C24 C23 C22 178.7(3) . . . . ?
C41 C42 C47 C46 179.6(3) . . . . ?
C41 C42 C43 C44 -179.9(3) . . . . ?
C41 C48 C53 C52 177.9(4) . . . . ?
C41 C48 C49 C50 -178.2(4) . . . . ?
C11 C7 C6 C5 177.8(3) . . . . ?
C11 C7 C6 C8 -1.1(5) . . . . ?
C11 C10 C9 C8 -1.0(7) . . . . ?
C33 C26 C27 C32 -10.0(4) . . . . ?
C33 C26 C27 C28 167.1(3) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C33 C38 C37 C36 0.4(5) . . . . ?
C6 C7 C11 C12 -179.2(3) . . . . ?
C6 C7 C11 C10 -0.7(5) . . . . ?
C6 C8 C9 C10 -0.8(7) . . . . ?
C42 C41 C48 C53 10.3(5) . . . . ?
C42 C41 C48 C49 -168.3(3) . . . . ?
C42 C47 C46 C45 0.2(5) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C3 C2 C7 C11 -178.4(3) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C47 C42 C43 C44 -0.1(5) . . . . ?
C47 C46 C45 F2 -179.9(3) . . . . ?
C47 C46 C45 C44 0.0(6) . . . . ?
C13 N2 C12 C1 179.0(3) . . . . ?
C13 N2 C12 C11 0.2(5) . . . . ?
C13 C64 C65 C66 -1.7(5) . . . . ?
C48 C41 C42 C47 -86.3(4) . . . . ?
C48 C41 C42 C43 93.5(4) . . . . ?
C48 C53 C52 C51 0.5(7) . . . . ?
C48 C49 C50 C51 0.4(7) . . . . ?
C31 C32 C27 C26 177.1(3) . . . . ?
C31 C32 C27 C28 0.0(5) . . . . ?
C31 C30 C29 C28 -0.3(7) . . . . ?
C64 C13 C68 C67 -0.4(5) . . . . ?
C64 C13 C68 C70 178.0(3) . . . . ?
C64 C65 C66 C67 0.2(6) . . . . ?
C5 C6 C8 C9 -176.9(4) . . . . ?
C5 C4 C3 C2 -1.0(5) . . . . ?
C34 C33 C38 C37 -2.0(5) . . . . ?
C46 C45 C44 C43 -0.2(6) . . . . ?
C68 C13 C64 C65 1.9(5) . . . . ?
C68 C13 C64 C69 -175.5(4) . . . . ?
C68 C67 C66 C65 1.4(6) . . . . ?
C38 C33 C34 C35 1.5(5) . . . . ?
C38 C37 C36 F4 -177.3(3) . . . . ?
C38 C37 C36 C35 1.9(6) . . . . ?
C43 C42 C47 C46 -0.1(5) . . . . ?
C8 C6 C5 C4 179.3(4) . . . . ?
C37 C36 C35 C34 -2.3(6) . . . . ?
C66 C67 C68 C13 -1.2(5) . . . . ?
C66 C67 C68 C70 -179.6(4) . . . . ?
C57 O56 C14 C22 -68.2(4) . . . . ?
C57 O56 C14 C20 118.5(3) . . . . ?
C53 C48 C49 C50 3.2(7) . . . . ?
C53 C52 C51 F1 -177.0(4) . . . . ?
C53 C52 C51 C50 3.3(7) . . . . ?
C61 O60 C23 C22 61.7(4) . . . . ?
C61 O60 C23 C24 -124.5(3) . . . . ?
C69 C64 C65 C66 175.7(4) . . . . ?
C49 C48 C53 C52 -3.6(6) . . . . ?
C52 C51 C50 C49 -3.7(8) . . . . ?
C59 O58 C22 C14 -90.3(4) . . . . ?
C59 O58 C22 C23 90.2(4) . . . . ?

_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 -0.025 0.000 0.000 522.3 150.2 '5 Dichloromethane'
2 -0.565 0.500 0.500 522.3 150.2 '5 Dichloromethane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.713
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_tx15398_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2356542'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Br2 F4 N2 Ni O3 [+ solvent]'
_chemical_formula_sum            'C58 H48 Br2 F4 N2 Ni O3 [+ solvent]'
_chemical_formula_weight         1115.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiBrClOF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9280(2)
_cell_length_b                   17.20886(19)
_cell_length_c                   22.3881(4)
_cell_angle_alpha                74.9860(12)
_cell_angle_beta                 77.6538(13)
_cell_angle_gamma                89.1093(10)
_cell_volume                     5784.92(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37492
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.9570
_cell_measurement_theta_min      2.0830
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    2.548
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.848
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -11.00   0.50    1.01    --  -46.67 117.00-168.00  152
  2  ω   -114.00 -49.00   0.50    1.01    --  -46.67-162.00 -45.00  130
  3  ω   -100.00 -75.00   0.50    1.01    --  -46.67 162.00 -17.00   50
  4  ω     17.00  80.00   0.50    1.01    --   46.67-117.00 104.00  126
  5  ω     56.00  81.00   0.50    1.01    --   46.67 162.00 -17.00   50
  6  ω     78.00 117.00   0.50    1.01    --   46.67-162.00 -45.00   78
  7  ω   -109.00 -84.00   0.50    2.50    -- -104.50 162.00 -17.00   50
  8  ω   -126.00 -96.00   0.50    2.50    -- -104.50-117.00 104.00   60
  9  ω   -109.00 -35.00   0.50    2.50    -- -104.50 117.00-168.00  148
 10  ω   -124.00 -98.00   0.50    2.50    -- -104.50-162.00 -45.00   52
 11  ω     57.00 152.00   0.50    2.50    --  108.85 162.00 -17.00  190
 12  ω     64.00 101.00   0.50    2.50    --  108.85-117.00 104.00   74
 13  ω    130.00 156.00   0.50    2.50    --  108.85 117.00-168.00   52
 14  ω     63.00  88.00   0.50    2.50    --  108.85-162.00 -45.00   50
 15  ω     -9.00  17.00   0.50    1.01    --  -46.67  19.00 150.00   52
 16  ω   -100.00 -39.00   0.50    1.01    --  -46.67 -77.00-180.00  122
 17  ω    -39.00  27.00   0.50    1.01    --  -46.67  38.00 -60.00  132
 18  ω    -18.00  14.00   0.50    1.01    --  -46.67  19.00-180.00   64
 19  ω   -117.00 -24.00   0.50    1.01    --  -46.67 -77.00  30.00  186
 20  ω   -165.00-139.00   0.50    2.50    -- -104.50 -47.00-156.95   52
 21  ω   -172.00 -89.00   0.50    2.50    -- -104.50 -44.00-171.62  166
 22  ω   -124.00 -32.00   0.50    2.50    -- -104.50 142.00 153.03  184
 23  ω    -68.00 -31.00   0.50    2.50    -- -104.50  61.00 -60.00   74
 24  ω   -119.00 -73.00   0.50    2.50    -- -104.50 135.00 -45.27   92
 25  ω   -173.00 -88.00   0.50    2.50    -- -104.50 -51.00 135.65  170
 26  ω   -156.00-114.00   0.50    2.50    -- -104.50 -62.00 -64.38   84
 27  ω   -108.00 -36.00   0.50    2.50    -- -104.50 111.00  51.77  144
 28  ω   -169.00 -89.00   0.50    2.50    -- -104.50 -44.00 169.67  160
 29  ω   -106.00 -35.00   0.50    2.50    -- -104.50 109.00  86.50  142
 30  ω   -125.00 -94.00   0.50    2.50    -- -104.50 144.00  91.38   62
 31  ω   -125.00 -97.00   0.50    2.50    -- -104.50 143.00-105.08   56
 32  ω    -66.00 -32.00   0.50    2.50    -- -104.50 143.00-105.08   68
 33  ω   -110.00 -59.00   0.50    2.50    -- -104.50 125.00-120.00  102
 34  ω     40.00  75.00   0.50    2.50    --  108.85 -61.00 150.00   70
 35  ω     63.00  96.00   0.50    2.50    --  108.85 -94.00 120.00   66
 36  ω     38.00 178.00   0.50    2.50    --  108.85   0.00  90.00  280
 37  ω     64.00  91.00   0.50    2.50    --  108.85-125.00-150.00   54
 38  ω     38.00  75.00   0.50    2.50    --  108.85 -61.00 -90.00   74
 39  ω     65.00 109.00   0.50    2.50    --  108.85 -77.00 -30.00   88
 40  ω     65.00  94.00   0.50    2.50    --  108.85 -94.00 -60.00   58
 41  ω     36.00  75.00   0.50    2.50    --  108.85 -61.00 120.00   78
 42  ω     36.00  75.00   0.50    2.50    --  108.85 -61.00   0.00   78
 43  ω     36.00 105.00   0.50    2.50    --  108.85 -77.00  90.00  138
 44  ω     36.00  75.00   0.50    2.50    --  108.85 -61.00-120.00   78
 45  ω     66.00  91.00   0.50    2.50    --  108.85-125.00 150.00   50
 46  ω     57.00  98.00   0.50    2.50    --  108.85 -94.00 -30.00   82
 47  ω     36.00  75.00   0.50    2.50    --  108.85 -61.00 -30.00   78
 48  ω     37.00  75.00   0.50    2.50    --  108.85 -61.00 -60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0312617000
_diffrn_orient_matrix_UB_12      -0.0056379000
_diffrn_orient_matrix_UB_13      0.0614654000
_diffrn_orient_matrix_UB_21      0.0769207000
_diffrn_orient_matrix_UB_22      0.0580649000
_diffrn_orient_matrix_UB_23      -0.0378716000
_diffrn_orient_matrix_UB_31      -0.0540962000
_diffrn_orient_matrix_UB_32      0.0721292000
_diffrn_orient_matrix_UB_33      0.0107145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20135
_reflns_number_total             24698
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         23695
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+6.0428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1450
_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. Restrained distances
 Ni2-Br4 \\sim Ni2-Br2A
 with sigma of 0.02
 Ni2-Br3 \\sim Ni2-Br1A
 with sigma of 0.02
3. Others
 Sof(Br2A)=1-FVAR(1)
 Sof(Br4)=FVAR(1)
 Sof(Br1A)=1-FVAR(2)
 Sof(Br3)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C43(H43), C101(H101), C30(H30), C88(H88)
4.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C68(H68A,H68B), C80(H80A,H80B), C72(H72A,H72B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C103(H103), C3(H3), C107(H107), C106(H106), C63(H63), C19(H19),
 C45(H45), C61(H61), C16(H16), C109(H109), C113(H113), C42(H42), C14(H14),
 C49(H49), C46(H46), C32(H32), C36(H36), C38(H38), C100(H100), C18(H18),
 C15(H15), C96(H96), C55(H55), C10(H10), C104(H104), C5(H5), C94(H94), C8(H8),
 C4(H4), C78(H78), C35(H35), C48(H48), C110(H110), C41(H41), C51(H51), C90(H90),
  C9(H9), C39(H39), C76(H76), C33(H33), C112(H112), C99(H99), C91(H91),
 C54(H54), C52(H52), C93(H93), C97(H97)
4.d Idealised Me refined as rotating group:
 C116(H11A,H11B,H11C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C69(H69A,H69B,
 H69C), C114(H11D,H11E,H11F), C57(H57A,H57B,H57C), C73(H73A,H73B,H73C),
 C67(H67A,H67B,H67C), C115(H11G,H11H,H11I), C66(H66A,H66B,H66C), C71(H71A,H71B,
 H71C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br1 Br 0.93109(2) 0.72765(2) 0.93649(2) 0.03879(8) Uani 1 1 d . . . . .
Br2 Br 0.68601(2) 0.78394(2) 1.00529(2) 0.04340(9) Uani 1 1 d . . . . .
Ni1 Ni 0.79414(3) 0.76626(3) 0.92192(2) 0.02774(10) Uani 1 1 d . . . . .
Ni2 Ni 0.61030(3) 0.45769(3) 0.40680(2) 0.02834(11) Uani 1 1 d D . . . .
O4 O 0.75124(13) 1.13895(11) 0.82406(10) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.71749(12) 0.82068(11) 0.27589(10) 0.0330(4) Uani 1 1 d . . . . .
O6 O 1.02766(12) 1.05750(12) 0.73443(10) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.49335(13) 0.72031(12) 0.19880(10) 0.0343(4) Uani 1 1 d . . . . .
F4 F 0.15815(13) 0.59374(15) 0.31344(12) 0.0603(6) Uani 1 1 d . . . . .
O2 O 0.58458(14) 0.84939(11) 0.21064(11) 0.0387(5) Uani 1 1 d . . . . .
F7 F 0.46176(15) 0.96054(14) 0.71358(11) 0.0584(5) Uani 1 1 d . . . . .
O5 O 0.91996(14) 1.17731(11) 0.75824(12) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.79902(13) 0.85720(12) 0.84048(10) 0.0227(4) Uani 1 1 d . . . . .
F8 F 0.58665(17) 1.16539(14) 1.04860(11) 0.0668(7) Uani 1 1 d . . . . .
N2 N 0.74879(14) 0.69991(13) 0.87187(10) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.66002(13) 0.53517(12) 0.32061(10) 0.0217(4) Uani 1 1 d . . . . .
F2 F 1.07803(14) 0.61165(16) 0.19605(12) 0.0665(6) Uani 1 1 d . . . . .
N4 N 0.69582(16) 0.37952(13) 0.36351(11) 0.0313(5) Uani 1 1 d . . . . .
F3 F 0.70577(19) 0.4544(2) 0.05484(13) 0.0854(9) Uani 1 1 d . . . . .
C21 C 0.83148(16) 0.93950(14) 0.82344(12) 0.0236(5) Uani 1 1 d . . . . .
C12 C 0.73987(16) 0.74377(15) 0.81804(12) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.81439(17) 0.46696(16) 0.20591(12) 0.0266(5) Uani 1 1 d . . . . .
C1 C 0.76787(16) 0.83147(15) 0.80032(12) 0.0238(5) Uani 1 1 d . . . . .
C25 C 0.56872(17) 0.62813(15) 0.26552(12) 0.0247(5) Uani 1 1 d . . . . .
C82 C 0.76596(17) 0.53300(15) 0.21858(12) 0.0256(5) Uani 1 1 d . . . . .
C29 C 0.68512(16) 0.67941(15) 0.30380(12) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.75036(17) 0.86763(16) 0.73795(12) 0.0269(5) Uani 1 1 d . . . . .
C59 C 0.79934(18) 0.39686(16) 0.25698(13) 0.0289(5) Uani 1 1 d . . . . .
C70 C 0.73579(17) 0.41785(15) 0.30788(12) 0.0264(5) Uani 1 1 d . . . . .
C23 C 0.71585(16) 0.50432(15) 0.28368(12) 0.0237(5) Uani 1 1 d . . . . .
C43 C 0.75574(17) 0.65940(15) 0.34171(13) 0.0264(5) Uani 1 1 d . . . . .
H43 H 0.737695 0.605604 0.372053 0.032 Uiso 1 1 calc R U . . .
C86 C 0.94624(17) 1.03741(16) 0.77094(13) 0.0287(5) Uani 1 1 d . . . . .
C83 C 0.77561(16) 0.99856(15) 0.83930(12) 0.0254(5) Uani 1 1 d . . . . .
C28 C 0.66599(17) 0.75825(15) 0.27480(13) 0.0266(5) Uani 1 1 d . . . . .
C44 C 0.84204(17) 0.64717(16) 0.30091(14) 0.0291(5) Uani 1 1 d . . . . .
C24 C 0.63690(16) 0.61688(14) 0.29637(11) 0.0227(5) Uani 1 1 d . . . . .
C11 C 0.70709(17) 0.72930(17) 0.76566(13) 0.0295(5) Uani 1 1 d . . . . .
C101 C 0.68304(16) 0.97443(15) 0.87640(13) 0.0265(5) Uani 1 1 d . . . . .
H101 H 0.684617 0.917535 0.901819 0.032 Uiso 1 1 calc R U . . .
C87 C 0.91742(17) 0.95663(15) 0.79087(13) 0.0258(5) Uani 1 1 d . . . . .
C85 C 0.89082(18) 1.09800(16) 0.78229(14) 0.0305(6) Uani 1 1 d . . . . .
C108 C 0.65232(18) 1.02339(16) 0.92472(13) 0.0300(5) Uani 1 1 d . . . . .
C17 C 0.86893(18) 0.47019(18) 0.14699(13) 0.0319(6) Uani 1 1 d . . . . .
C64 C 0.63581(19) 0.59377(16) 0.91782(13) 0.0311(6) Uani 1 1 d . . . . .
C13 C 0.72241(17) 0.61587(15) 0.89007(12) 0.0264(5) Uani 1 1 d . . . . .
C60 C 0.78301(19) 0.55919(16) 0.87784(14) 0.0312(6) Uani 1 1 d . . . . .
C27 C 0.60161(18) 0.77187(15) 0.24038(13) 0.0294(5) Uani 1 1 d . . . . .
C26 C 0.55240(17) 0.70751(16) 0.23646(13) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.71336(17) 0.80481(17) 0.72048(13) 0.0287(5) Uani 1 1 d . . . . .
C30 C 0.51681(17) 0.55583(15) 0.26201(13) 0.0268(5) Uani 1 1 d . . . . .
H30 H 0.524527 0.511184 0.298930 0.032 Uiso 1 1 calc R U . . .
C88 C 0.97491(16) 0.89026(15) 0.77416(13) 0.0265(5) Uani 1 1 d . . . . .
H88 H 0.947968 0.838912 0.804349 0.032 Uiso 1 1 calc R U . . .
C102 C 0.62297(17) 0.97250(16) 0.83272(13) 0.0276(5) Uani 1 1 d . . . . .
C84 C 0.80680(17) 1.07876(15) 0.81690(13) 0.0273(5) Uani 1 1 d . . . . .
C37 C 0.42023(18) 0.56748(16) 0.27278(14) 0.0295(5) Uani 1 1 d . . . . .
C20 C 0.77252(19) 0.60397(16) 0.17184(13) 0.0301(6) Uani 1 1 d . . . . .
H20 H 0.740485 0.648892 0.179168 0.036 Uiso 1 1 calc R U . . .
C31 C 0.55819(18) 0.52780(17) 0.20392(14) 0.0315(6) Uani 1 1 d . . . . .
C103 C 0.56816(19) 0.90539(18) 0.84474(15) 0.0355(6) Uani 1 1 d . . . . .
H103 H 0.568050 0.861845 0.880915 0.043 Uiso 1 1 calc R U . . .
C50 C 0.76220(19) 0.71614(17) 0.38303(14) 0.0316(6) Uani 1 1 d . . . . .
C95 C 1.06516(17) 0.89685(16) 0.78644(14) 0.0298(6) Uani 1 1 d . . . . .
C3 C 0.76075(19) 0.94420(17) 0.69758(13) 0.0333(6) Uani 1 1 d . . . . .
H3 H 0.786812 0.987092 0.707593 0.040 Uiso 1 1 calc R U . . .
C107 C 0.62118(18) 1.03571(17) 0.77948(14) 0.0324(6) Uani 1 1 d . . . . .
H107 H 0.658050 1.082059 0.770510 0.039 Uiso 1 1 calc R U . . .
C81 C 0.7174(2) 0.29671(17) 0.38713(14) 0.0355(6) Uani 1 1 d . . . . .
C106 C 0.5667(2) 1.03235(19) 0.73934(16) 0.0384(6) Uani 1 1 d . . . . .
H106 H 0.565469 1.075751 0.703321 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6850(2) 0.8163(2) 0.66400(14) 0.0369(6) Uani 1 1 d . . . . .
C63 C 0.6109(2) 0.51214(18) 0.93126(15) 0.0379(7) Uani 1 1 d . . . . .
H63 H 0.552166 0.495992 0.948881 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8285(2) 0.60830(18) 0.11233(14) 0.0370(6) Uani 1 1 d . . . . .
H19 H 0.833803 0.657221 0.079889 0.044 Uiso 1 1 calc R U . . .
C45 C 0.87493(19) 0.69901(18) 0.24235(15) 0.0343(6) Uani 1 1 d . . . . .
H45 H 0.842510 0.743211 0.226085 0.041 Uiso 1 1 calc R U . . .
C61 C 0.7542(2) 0.47873(17) 0.89400(15) 0.0370(6) Uani 1 1 d . . . . .
H61 H 0.794656 0.439165 0.887011 0.044 Uiso 1 1 calc R U . . .
C89 C 0.97333(17) 0.88170(17) 0.70842(14) 0.0315(6) Uani 1 1 d . . . . .
C16 C 0.9097(2) 0.39829(19) 0.14118(15) 0.0378(7) Uani 1 1 d . . . . .
H16 H 0.948404 0.397457 0.102647 0.045 Uiso 1 1 calc R U . . .
C65 C 0.56986(19) 0.65295(19) 0.93396(16) 0.0391(7) Uani 1 1 d . . . . .
H65A H 0.535313 0.629505 0.977223 0.047 Uiso 1 1 calc R U . . .
H65B H 0.600308 0.702317 0.934648 0.047 Uiso 1 1 calc R U . . .
C62 C 0.6689(2) 0.45446(17) 0.91978(15) 0.0383(7) Uani 1 1 d . . . . .
C109 C 0.5775(2) 1.06698(19) 0.92613(16) 0.0387(7) Uani 1 1 d . . . . .
H109 H 0.541645 1.064480 0.897729 0.046 Uiso 1 1 calc R U . . .
C113 C 0.7001(2) 1.0241(2) 0.96942(16) 0.0415(7) Uani 1 1 d . . . . .
H113 H 0.749017 0.992012 0.971054 0.050 Uiso 1 1 calc R U . . .
C42 C 0.3789(2) 0.5848(2) 0.32911(15) 0.0395(7) Uani 1 1 d . . . . .
H42 H 0.411917 0.590700 0.358473 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8393(2) 0.32716(17) 0.24943(14) 0.0353(6) Uani 1 1 d . . . . .
H14 H 0.829993 0.279146 0.282940 0.042 Uiso 1 1 calc R U . . .
C49 C 0.89044(19) 0.58276(19) 0.32412(16) 0.0367(6) Uani 1 1 d . . . . .
H49 H 0.868562 0.547011 0.364546 0.044 Uiso 1 1 calc R U . . .
C46 C 0.9551(2) 0.6875(2) 0.20671(16) 0.0411(7) Uani 1 1 d . . . . .
H46 H 0.977983 0.723282 0.166499 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5833(2) 0.44870(19) 0.21164(17) 0.0415(7) Uani 1 1 d . . . . .
H32 H 0.566354 0.411138 0.251894 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5799(2) 0.5803(2) 0.14313(15) 0.0398(7) Uani 1 1 d . . . . .
H36 H 0.561159 0.633952 0.136374 0.048 Uiso 1 1 calc R U . . .
C68 C 0.87558(19) 0.58226(19) 0.84573(16) 0.0392(7) Uani 1 1 d . . . . .
H68A H 0.912541 0.540556 0.864834 0.047 Uiso 1 1 calc R U . . .
H68B H 0.891187 0.633707 0.853444 0.047 Uiso 1 1 calc R U . . .
C75 C 0.6645(2) 0.23478(18) 0.38248(16) 0.0445(8) Uani 1 1 d . . . . .
C38 C 0.3709(2) 0.55821(18) 0.23101(16) 0.0372(6) Uani 1 1 d . . . . .
H38 H 0.397578 0.545479 0.192710 0.045 Uiso 1 1 calc R U . . .
C105 C 0.5147(2) 0.9646(2) 0.75324(16) 0.0415(7) Uani 1 1 d . . . . .
C100 C 1.14008(19) 0.89979(19) 0.74043(16) 0.0386(7) Uani 1 1 d . . . . .
H100 H 1.136385 0.898832 0.698834 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8748(2) 0.54468(19) 0.10009(14) 0.0374(6) Uani 1 1 d . . . . .
H18 H 0.911515 0.550276 0.059613 0.045 Uiso 1 1 calc R U . . .
C111 C 0.6065(2) 1.1163(2) 1.00938(16) 0.0480(8) Uani 1 1 d . . . . .
C15 C 0.8945(2) 0.32933(19) 0.19034(16) 0.0400(7) Uani 1 1 d . . . . .
H15 H 0.922020 0.281665 0.184397 0.048 Uiso 1 1 calc R U . . .
C96 C 1.0728(2) 0.8973(2) 0.84682(16) 0.0413(7) Uani 1 1 d . . . . .
H96 H 1.022117 0.894383 0.878821 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6894(2) 0.7280(2) 0.42570(16) 0.0413(7) Uani 1 1 d . . . . .
H55 H 0.636164 0.702542 0.427374 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6726(2) 0.66254(19) 0.75405(15) 0.0372(6) Uani 1 1 d . . . . .
H10 H 0.667495 0.611270 0.783763 0.045 Uiso 1 1 calc R U . . .
C104 C 0.5140(2) 0.9010(2) 0.80509(17) 0.0432(7) Uani 1 1 d . . . . .
H104 H 0.477043 0.854846 0.813501 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6944(2) 0.8963(2) 0.62422(15) 0.0451(8) Uani 1 1 d . . . . .
H5 H 0.674852 0.908042 0.585734 0.054 Uiso 1 1 calc R U . . .
C94 C 0.9591(2) 0.8057(2) 0.70116(17) 0.0421(7) Uani 1 1 d . . . . .
H94 H 0.953092 0.760189 0.736681 0.051 Uiso 1 1 calc R U . . .
C79 C 0.7903(2) 0.2812(2) 0.41277(16) 0.0453(8) Uani 1 1 d . . . . .
C116 C 1.0843(2) 1.0953(2) 0.7620(2) 0.0479(8) Uani 1 1 d . . . . .
H11A H 1.141688 1.104383 0.734069 0.072 Uiso 1 1 calc R U . . .
H11B H 1.087968 1.060271 0.803431 0.072 Uiso 1 1 calc R U . . .
H11C H 1.061674 1.147025 0.767181 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6504(2) 0.7469(2) 0.65332(16) 0.0448(8) Uani 1 1 d . . . . .
H8 H 0.630454 0.751530 0.615539 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7312(2) 0.9564(2) 0.64082(15) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.737175 1.008903 0.612859 0.052 Uiso 1 1 calc R U . . .
C78 C 0.8086(2) 0.2001(2) 0.43517(18) 0.0553(10) Uani 1 1 d . . . . .
H78 H 0.857652 0.187890 0.453113 0.066 Uiso 1 1 calc R U . . .
C56 C 0.4209(2) 0.7667(2) 0.21672(18) 0.0455(8) Uani 1 1 d . . . . .
H56A H 0.433582 0.823582 0.194207 0.068 Uiso 1 1 calc R U . . .
H56B H 0.409514 0.760684 0.262500 0.068 Uiso 1 1 calc R U . . .
H56C H 0.370177 0.747394 0.205650 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6282(2) 0.5554(3) 0.09250(17) 0.0500(8) Uani 1 1 d . . . . .
H35 H 0.642603 0.591243 0.051315 0.060 Uiso 1 1 calc R U . . .
C58 C 0.6748(2) 0.88458(18) 0.29973(18) 0.0432(7) Uani 1 1 d . . . . .
H58A H 0.662818 0.927167 0.264367 0.065 Uiso 1 1 calc R U . . .
H58B H 0.712029 0.906733 0.321497 0.065 Uiso 1 1 calc R U . . .
H58C H 0.620692 0.863250 0.329524 0.065 Uiso 1 1 calc R U . . .
C48 C 0.9703(2) 0.5699(2) 0.28915(18) 0.0453(8) Uani 1 1 d . . . . .
H48 H 1.003076 0.525707 0.304870 0.054 Uiso 1 1 calc R U . . .
C110 C 0.5550(2) 1.1138(2) 0.96854(18) 0.0491(8) Uani 1 1 d . . . . .
H110 H 0.504352 1.143789 0.969085 0.059 Uiso 1 1 calc R U . . .
C40 C 0.2442(2) 0.5851(2) 0.29975(18) 0.0427(7) Uani 1 1 d . . . . .
C47 C 0.9998(2) 0.6228(2) 0.23152(18) 0.0453(8) Uani 1 1 d . . . . .
C41 C 0.2900(2) 0.5937(2) 0.34331(17) 0.0445(7) Uani 1 1 d . . . . .
H41 H 0.262149 0.605304 0.381822 0.053 Uiso 1 1 calc R U . . .
C51 C 0.8394(2) 0.7526(2) 0.38243(18) 0.0456(8) Uani 1 1 d . . . . .
H51 H 0.890302 0.743872 0.354311 0.055 Uiso 1 1 calc R U . . .
C90 C 0.9830(2) 0.9474(2) 0.65622(16) 0.0447(7) Uani 1 1 d . . . . .
H90 H 0.993499 0.999683 0.660489 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6546(3) 0.4780(3) 0.10344(19) 0.0568(10) Uani 1 1 d . . . . .
C9 C 0.6453(2) 0.6735(2) 0.69645(16) 0.0447(7) Uani 1 1 d . . . . .
H9 H 0.622527 0.628182 0.687344 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2825(2) 0.5674(2) 0.24462(18) 0.0454(8) Uani 1 1 d . . . . .
H39 H 0.248935 0.561293 0.215628 0.054 Uiso 1 1 calc R U . . .
C76 C 0.6872(3) 0.1557(2) 0.40590(19) 0.0551(10) Uani 1 1 d . . . . .
H76 H 0.652388 0.112676 0.403591 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6329(3) 0.4236(2) 0.1614(2) 0.0530(9) Uani 1 1 d . . . . .
H33 H 0.651308 0.369931 0.167241 0.064 Uiso 1 1 calc R U . . .
C69 C 0.8936(2) 0.5916(2) 0.77422(18) 0.0477(8) Uani 1 1 d . . . . .
H69A H 0.861242 0.636227 0.754419 0.071 Uiso 1 1 calc R U . . .
H69B H 0.875707 0.541700 0.766159 0.071 Uiso 1 1 calc R U . . .
H69C H 0.955227 0.602820 0.756313 0.071 Uiso 1 1 calc R U . . .
C112 C 0.6775(3) 1.0711(2) 1.01214(17) 0.0495(8) Uani 1 1 d . . . . .
H112 H 0.710851 1.071736 1.042518 0.059 Uiso 1 1 calc R U . . .
C99 C 1.2206(2) 0.9042(2) 0.75488(19) 0.0498(8) Uani 1 1 d . . . . .
H99 H 1.271806 0.905794 0.723584 0.060 Uiso 1 1 calc R U . . .
C91 C 0.9773(3) 0.9374(3) 0.59737(18) 0.0575(10) Uani 1 1 d . . . . .
H91 H 0.983681 0.982452 0.561445 0.069 Uiso 1 1 calc R U . . .
C114 C 0.7758(2) 1.19697(18) 0.85372(18) 0.0439(8) Uani 1 1 d . . . . .
H11D H 0.798741 1.246360 0.821240 0.066 Uiso 1 1 calc R U . . .
H11E H 0.820052 1.174981 0.877107 0.066 Uiso 1 1 calc R U . . .
H11F H 0.725472 1.209193 0.883074 0.066 Uiso 1 1 calc R U . . .
C77 C 0.7580(3) 0.1376(2) 0.43213(19) 0.0593(11) Uani 1 1 d . . . . .
C57 C 0.6362(3) 0.8807(2) 0.1498(2) 0.0654(12) Uani 1 1 d . . . . .
H57A H 0.625815 0.848430 0.121684 0.098 Uiso 1 1 calc R U . . .
H57B H 0.696949 0.878905 0.152208 0.098 Uiso 1 1 calc R U . . .
H57C H 0.621853 0.936581 0.133085 0.098 Uiso 1 1 calc R U . . .
C73 C 0.7804(3) 0.0507(2) 0.4562(3) 0.0805(16) Uani 1 1 d . . . . .
H73A H 0.800900 0.027791 0.420171 0.121 Uiso 1 1 calc R U . . .
H73B H 0.729200 0.019698 0.483833 0.121 Uiso 1 1 calc R U . . .
H73C H 0.825664 0.048533 0.480087 0.121 Uiso 1 1 calc R U . . .
C80 C 0.8511(2) 0.3475(3) 0.4120(2) 0.0596(10) Uani 1 1 d . . . . .
H80A H 0.896324 0.356984 0.372621 0.072 Uiso 1 1 calc R U . . .
H80B H 0.818950 0.397453 0.410254 0.072 Uiso 1 1 calc R U . . .
C67 C 0.6401(3) 0.3670(2) 0.9353(2) 0.0553(10) Uani 1 1 d . . . . .
H67A H 0.643825 0.340257 0.978906 0.083 Uiso 1 1 calc R U . . .
H67B H 0.677189 0.340757 0.906111 0.083 Uiso 1 1 calc R U . . .
H67C H 0.580432 0.363286 0.930931 0.083 Uiso 1 1 calc R U . . .
C115 C 0.9023(3) 1.2135(2) 0.6977(2) 0.0628(11) Uani 1 1 d . . . . .
H11G H 0.925663 1.181051 0.668365 0.094 Uiso 1 1 calc R U . . .
H11H H 0.929055 1.267911 0.681509 0.094 Uiso 1 1 calc R U . . .
H11I H 0.839936 1.216471 0.701482 0.094 Uiso 1 1 calc R U . . .
C72 C 0.5883(3) 0.2503(2) 0.3512(2) 0.0619(11) Uani 1 1 d . . . . .
H72A H 0.538022 0.218033 0.380501 0.074 Uiso 1 1 calc R U . . .
H72B H 0.574880 0.307749 0.345629 0.074 Uiso 1 1 calc R U . . .
C66 C 0.5106(3) 0.6759(3) 0.8903(3) 0.0766(15) Uani 1 1 d . . . . .
H66A H 0.542327 0.708916 0.849266 0.115 Uiso 1 1 calc R U . . .
H66B H 0.464270 0.706829 0.908153 0.115 Uiso 1 1 calc R U . . .
H66C H 0.486080 0.627264 0.884417 0.115 Uiso 1 1 calc R U . . .
C71 C 0.5988(4) 0.2318(4) 0.2892(3) 0.099(2) Uani 1 1 d . . . . .
H71A H 0.649981 0.261350 0.260141 0.149 Uiso 1 1 calc R U . . .
H71B H 0.547951 0.248067 0.271737 0.149 Uiso 1 1 calc R U . . .
H71C H 0.605544 0.173879 0.294707 0.149 Uiso 1 1 calc R U . . .
F1 F 0.7738(2) 0.86006(15) 0.50233(12) 0.0720(7) Uani 1 1 d . . . . .
C53 C 0.7701(3) 0.8124(2) 0.46262(18) 0.0532(9) Uani 1 1 d . . . . .
C54 C 0.6927(3) 0.7764(2) 0.46594(17) 0.0493(8) Uani 1 1 d . . . . .
H54 H 0.642597 0.784259 0.495107 0.059 Uiso 1 1 calc R U . . .
C52 C 0.8438(3) 0.8018(2) 0.4223(2) 0.0562(9) Uani 1 1 d . . . . .
H52 H 0.896764 0.827206 0.421371 0.067 Uiso 1 1 calc R U . . .
F6 F 1.30265(15) 0.9111(2) 0.82856(15) 0.0882(9) Uani 1 1 d . . . . .
C98 C 1.2244(2) 0.9060(3) 0.8144(2) 0.0584(10) Uani 1 1 d . . . . .
C93 C 0.9533(3) 0.7952(3) 0.6423(2) 0.0574(10) Uani 1 1 d . . . . .
H93 H 0.943455 0.743181 0.637249 0.069 Uiso 1 1 calc R U . . .
C97 C 1.1519(2) 0.9020(3) 0.86181(19) 0.0560(9) Uani 1 1 d . . . . .
H97 H 1.156281 0.902391 0.903379 0.067 Uiso 1 1 calc R U . . .
C92 C 0.9624(3) 0.8617(3) 0.59227(19) 0.0605(11) Uani 1 1 d . . . . .
C74 C 0.8935(4) 0.3331(4) 0.4665(3) 0.0878(16) Uani 1 1 d . . . . .
H74A H 0.933505 0.378491 0.460657 0.132 Uiso 1 1 calc R U . . .
H74B H 0.925310 0.283473 0.469215 0.132 Uiso 1 1 calc R U . . .
H74C H 0.849885 0.327635 0.505684 0.132 Uiso 1 1 calc R U . . .
F5 F 0.9585(2) 0.8529(2) 0.53407(13) 0.0921(10) Uani 1 1 d . . . . .
Br3 Br 0.68654(11) 0.46831(14) 0.48489(9) 0.0528(3) Uani 0.679(19) 1 d D . P A
1
Br4 Br 0.47257(7) 0.3932(2) 0.42411(10) 0.0445(5) Uani 0.597(10) 1 d D . P A 1
Br2A Br 0.4869(3) 0.3633(4) 0.4456(4) 0.0707(14) Uani 0.403(10) 1 d D . P A 2
Br1A Br 0.6782(5) 0.4474(10) 0.4955(5) 0.0652(18) Uani 0.321(19) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3350(6) . ?
Br2 Ni1 2.3337(5) . ?
Ni1 N1 2.060(2) . ?
Ni1 N2 2.029(2) . ?
Ni2 N3 2.043(2) . ?
Ni2 N4 2.158(2) . ?
Ni2 Br3 2.376(2) . ?
Ni2 Br4 2.3841(14) . ?
Ni2 Br2A 2.4275(17) . ?
Ni2 Br1A 2.424(5) . ?
O4 C84 1.371(3) . ?
O4 C114 1.435(4) . ?
O1 C28 1.370(3) . ?
O1 C58 1.443(3) . ?
O6 C86 1.372(3) . ?
O6 C116 1.443(4) . ?
O3 C26 1.371(3) . ?
O3 C56 1.438(4) . ?
F4 C40 1.354(4) . ?
O2 C27 1.379(3) . ?
O2 C57 1.406(4) . ?
F7 C105 1.363(4) . ?
O5 C85 1.378(3) . ?
O5 C115 1.423(5) . ?
N1 C21 1.441(3) . ?
N1 C1 1.286(3) . ?
F8 C111 1.356(4) . ?
N2 C12 1.281(3) . ?
N2 C13 1.440(3) . ?
N3 C23 1.286(3) . ?
N3 C24 1.443(3) . ?
F2 C47 1.366(4) . ?
N4 C70 1.281(4) . ?
N4 C81 1.449(3) . ?
F3 C34 1.360(4) . ?
C21 C83 1.405(4) . ?
C21 C87 1.402(4) . ?
C12 C1 1.506(3) . ?
C12 C11 1.459(4) . ?
C22 C82 1.419(4) . ?
C22 C59 1.413(4) . ?
C22 C17 1.404(4) . ?
C1 C2 1.458(4) . ?
C25 C24 1.392(4) . ?
C25 C26 1.399(4) . ?
C25 C30 1.532(4) . ?
C82 C23 1.465(3) . ?
C82 C20 1.376(4) . ?
C29 C43 1.533(4) . ?
C29 C28 1.404(4) . ?
C29 C24 1.396(4) . ?
C2 C7 1.416(4) . ?
C2 C3 1.381(4) . ?
C59 C70 1.470(4) . ?
C59 C14 1.381(4) . ?
C70 C23 1.500(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.524(4) . ?
C43 C50 1.527(4) . ?
C86 C87 1.398(4) . ?
C86 C85 1.394(4) . ?
C83 C101 1.534(4) . ?
C83 C84 1.400(4) . ?
C28 C27 1.392(4) . ?
C44 C45 1.380(4) . ?
C44 C49 1.393(4) . ?
C11 C7 1.415(4) . ?
C11 C10 1.387(4) . ?
C101 H101 1.0000 . ?
C101 C108 1.534(4) . ?
C101 C102 1.514(4) . ?
C87 C88 1.525(3) . ?
C85 C84 1.392(4) . ?
C108 C109 1.397(4) . ?
C108 C113 1.383(5) . ?
C17 C16 1.412(4) . ?
C17 C18 1.421(4) . ?
C64 C13 1.400(4) . ?
C64 C63 1.403(4) . ?
C64 C65 1.505(4) . ?
C13 C60 1.398(4) . ?
C60 C61 1.396(4) . ?
C60 C68 1.505(4) . ?
C27 C26 1.398(4) . ?
C7 C6 1.398(4) . ?
C30 H30 1.0000 . ?
C30 C37 1.524(4) . ?
C30 C31 1.519(4) . ?
C88 H88 1.0000 . ?
C88 C95 1.531(4) . ?
C88 C89 1.522(4) . ?
C102 C103 1.392(4) . ?
C102 C107 1.395(4) . ?
C37 C42 1.395(4) . ?
C37 C38 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.420(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.400(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.379(5) . ?
C50 C55 1.385(4) . ?
C50 C51 1.385(5) . ?
C95 C100 1.392(4) . ?
C95 C96 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(4) . ?
C107 H107 0.9500 . ?
C107 C106 1.388(4) . ?
C81 C75 1.407(5) . ?
C81 C79 1.395(5) . ?
C106 H106 0.9500 . ?
C106 C105 1.369(5) . ?
C6 C5 1.423(5) . ?
C6 C8 1.418(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(5) . ?
C89 C94 1.387(4) . ?
C89 C90 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.478(6) . ?
C62 C67 1.509(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.387(5) . ?
C113 H113 0.9500 . ?
C113 C112 1.394(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.391(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.531(5) . ?
C75 C76 1.399(5) . ?
C75 C72 1.513(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(5) . ?
C105 C104 1.372(5) . ?
C100 H100 0.9500 . ?
C100 C99 1.396(5) . ?
C18 H18 0.9500 . ?
C111 C110 1.361(6) . ?
C111 C112 1.367(6) . ?
C15 H15 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.414(5) . ?
C104 H104 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.363(5) . ?
C94 H94 0.9500 . ?
C94 C93 1.398(5) . ?
C79 C78 1.404(5) . ?
C79 C80 1.502(6) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.369(5) . ?
C4 H4 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.378(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.367(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.364(5) . ?
C110 H110 0.9500 . ?
C40 C41 1.373(5) . ?
C40 C39 1.362(5) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.394(5) . ?
C34 C33 1.366(6) . ?
C9 H9 0.9500 . ?
C39 H39 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.375(7) . ?
C33 H33 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C112 H112 0.9500 . ?
C99 H99 0.9500 . ?
C99 C98 1.355(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.365(7) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C77 C73 1.517(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C74 1.483(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.477(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
F1 C53 1.366(4) . ?
C53 C54 1.368(6) . ?
C53 C52 1.361(6) . ?
C54 H54 0.9500 . ?
C52 H52 0.9500 . ?
F6 C98 1.360(4) . ?
C98 C97 1.381(6) . ?
C93 H93 0.9500 . ?
C93 C92 1.363(7) . ?
C97 H97 0.9500 . ?
C92 F5 1.364(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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
Br2 Ni1 Br1 121.75(2) . . ?
N1 Ni1 Br1 112.12(6) . . ?
N1 Ni1 Br2 111.81(6) . . ?
N2 Ni1 Br1 110.91(6) . . ?
N2 Ni1 Br2 110.83(7) . . ?
N2 Ni1 N1 82.72(9) . . ?
N3 Ni2 N4 79.83(8) . . ?
N3 Ni2 Br3 112.19(8) . . ?
N3 Ni2 Br4 119.04(10) . . ?
N3 Ni2 Br2A 133.1(2) . . ?
N3 Ni2 Br1A 120.7(4) . . ?
N4 Ni2 Br3 97.90(9) . . ?
N4 Ni2 Br4 102.77(9) . . ?
N4 Ni2 Br2A 96.14(10) . . ?
N4 Ni2 Br1A 95.85(13) . . ?
Br3 Ni2 Br4 127.15(7) . . ?
Br1A Ni2 Br2A 106.2(5) . . ?
C84 O4 C114 117.0(2) . . ?
C28 O1 C58 116.6(2) . . ?
C86 O6 C116 115.1(2) . . ?
C26 O3 C56 116.6(2) . . ?
C27 O2 C57 114.9(2) . . ?
C85 O5 C115 113.4(3) . . ?
C21 N1 Ni1 130.67(17) . . ?
C1 N1 Ni1 110.27(17) . . ?
C1 N1 C21 119.1(2) . . ?
C12 N2 Ni1 111.27(17) . . ?
C12 N2 C13 119.1(2) . . ?
C13 N2 Ni1 129.51(17) . . ?
C23 N3 Ni2 114.18(16) . . ?
C23 N3 C24 117.9(2) . . ?
C24 N3 Ni2 127.87(15) . . ?
C70 N4 Ni2 110.36(17) . . ?
C70 N4 C81 117.6(2) . . ?
C81 N4 Ni2 131.95(18) . . ?
C83 C21 N1 118.7(2) . . ?
C87 C21 N1 117.9(2) . . ?
C87 C21 C83 123.3(2) . . ?
N2 C12 C1 117.9(2) . . ?
N2 C12 C11 134.6(2) . . ?
C11 C12 C1 107.4(2) . . ?
C59 C22 C82 113.7(2) . . ?
C17 C22 C82 122.8(2) . . ?
C17 C22 C59 123.4(2) . . ?
N1 C1 C12 117.6(2) . . ?
N1 C1 C2 135.3(2) . . ?
C2 C1 C12 107.1(2) . . ?
C24 C25 C26 117.0(2) . . ?
C24 C25 C30 120.7(2) . . ?
C26 C25 C30 122.3(2) . . ?
C22 C82 C23 105.7(2) . . ?
C20 C82 C22 119.4(2) . . ?
C20 C82 C23 134.8(2) . . ?
C28 C29 C43 123.6(2) . . ?
C24 C29 C43 119.4(2) . . ?
C24 C29 C28 117.0(2) . . ?
C7 C2 C1 105.9(2) . . ?
C3 C2 C1 134.6(3) . . ?
C3 C2 C7 119.5(3) . . ?
C22 C59 C70 106.0(2) . . ?
C14 C59 C22 119.3(3) . . ?
C14 C59 C70 134.6(3) . . ?
N4 C70 C59 134.9(2) . . ?
N4 C70 C23 118.1(2) . . ?
C59 C70 C23 107.0(2) . . ?
N3 C23 C82 134.9(2) . . ?
N3 C23 C70 117.5(2) . . ?
C82 C23 C70 107.5(2) . . ?
C29 C43 H43 105.3 . . ?
C44 C43 C29 112.6(2) . . ?
C44 C43 H43 105.3 . . ?
C44 C43 C50 113.2(2) . . ?
C50 C43 C29 114.1(2) . . ?
C50 C43 H43 105.3 . . ?
O6 C86 C87 119.1(2) . . ?
O6 C86 C85 119.7(2) . . ?
C85 C86 C87 120.9(2) . . ?
C21 C83 C101 120.0(2) . . ?
C84 C83 C21 117.2(2) . . ?
C84 C83 C101 122.7(2) . . ?
O1 C28 C29 118.5(2) . . ?
O1 C28 C27 120.8(2) . . ?
C27 C28 C29 120.5(2) . . ?
C45 C44 C43 122.2(3) . . ?
C45 C44 C49 118.8(3) . . ?
C49 C44 C43 119.0(3) . . ?
C25 C24 N3 117.4(2) . . ?
C25 C24 C29 124.2(2) . . ?
C29 C24 N3 118.4(2) . . ?
C7 C11 C12 105.7(2) . . ?
C10 C11 C12 134.6(3) . . ?
C10 C11 C7 119.6(3) . . ?
C83 C101 H101 105.8 . . ?
C108 C101 C83 112.2(2) . . ?
C108 C101 H101 105.8 . . ?
C102 C101 C83 111.6(2) . . ?
C102 C101 H101 105.8 . . ?
C102 C101 C108 114.8(2) . . ?
C21 C87 C88 121.1(2) . . ?
C86 C87 C21 117.2(2) . . ?
C86 C87 C88 121.6(2) . . ?
O5 C85 C86 119.2(2) . . ?
O5 C85 C84 120.4(2) . . ?
C84 C85 C86 120.5(2) . . ?
C109 C108 C101 123.0(3) . . ?
C113 C108 C101 118.9(3) . . ?
C113 C108 C109 118.2(3) . . ?
C22 C17 C16 115.9(3) . . ?
C22 C17 C18 116.2(3) . . ?
C16 C17 C18 127.9(3) . . ?
C13 C64 C63 117.4(3) . . ?
C13 C64 C65 123.2(2) . . ?
C63 C64 C65 119.5(3) . . ?
C64 C13 N2 118.7(2) . . ?
C60 C13 N2 119.3(2) . . ?
C60 C13 C64 122.0(2) . . ?
C13 C60 C68 122.7(3) . . ?
C61 C60 C13 117.5(3) . . ?
C61 C60 C68 119.7(3) . . ?
O2 C27 C28 120.2(2) . . ?
O2 C27 C26 119.2(3) . . ?
C28 C27 C26 120.6(2) . . ?
O3 C26 C25 118.5(2) . . ?
O3 C26 C27 120.6(2) . . ?
C27 C26 C25 120.6(3) . . ?
C11 C7 C2 113.9(2) . . ?
C6 C7 C2 123.2(3) . . ?
C6 C7 C11 123.0(3) . . ?
C25 C30 H30 105.1 . . ?
C37 C30 C25 113.5(2) . . ?
C37 C30 H30 105.1 . . ?
C31 C30 C25 110.1(2) . . ?
C31 C30 H30 105.1 . . ?
C31 C30 C37 116.9(2) . . ?
C87 C88 H88 105.6 . . ?
C87 C88 C95 112.8(2) . . ?
C95 C88 H88 105.6 . . ?
C89 C88 C87 111.7(2) . . ?
C89 C88 H88 105.6 . . ?
C89 C88 C95 114.5(2) . . ?
C103 C102 C101 119.8(3) . . ?
C103 C102 C107 118.0(3) . . ?
C107 C102 C101 122.2(2) . . ?
O4 C84 C83 119.1(2) . . ?
O4 C84 C85 119.9(2) . . ?
C85 C84 C83 120.7(2) . . ?
C42 C37 C30 118.1(3) . . ?
C38 C37 C30 123.4(3) . . ?
C38 C37 C42 118.4(3) . . ?
C82 C20 H20 120.9 . . ?
C82 C20 C19 118.2(3) . . ?
C19 C20 H20 120.9 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C36 117.9(3) . . ?
C36 C31 C30 122.6(3) . . ?
C102 C103 H103 119.4 . . ?
C104 C103 C102 121.2(3) . . ?
C104 C103 H103 119.4 . . ?
C55 C50 C43 119.1(3) . . ?
C55 C50 C51 118.3(3) . . ?
C51 C50 C43 122.5(3) . . ?
C100 C95 C88 123.2(3) . . ?
C96 C95 C88 118.5(2) . . ?
C96 C95 C100 118.3(3) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.5(3) . . ?
C4 C3 H3 121.3 . . ?
C102 C107 H107 119.3 . . ?
C106 C107 C102 121.4(3) . . ?
C106 C107 H107 119.3 . . ?
C75 C81 N4 118.7(3) . . ?
C79 C81 N4 119.0(3) . . ?
C79 C81 C75 122.3(3) . . ?
C107 C106 H106 121.0 . . ?
C105 C106 C107 118.0(3) . . ?
C105 C106 H106 121.0 . . ?
C7 C6 C5 116.0(3) . . ?
C7 C6 C8 116.1(3) . . ?
C8 C6 C5 127.9(3) . . ?
C64 C63 H63 118.9 . . ?
C62 C63 C64 122.3(3) . . ?
C62 C63 H63 118.9 . . ?
C20 C19 H19 118.8 . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19 118.8 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C60 C61 H61 118.8 . . ?
C62 C61 C60 122.5(3) . . ?
C62 C61 H61 118.8 . . ?
C94 C89 C88 118.8(3) . . ?
C90 C89 C88 122.2(3) . . ?
C90 C89 C94 119.0(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 C64 115.1(3) . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
C63 C62 C61 118.3(3) . . ?
C63 C62 C67 120.9(3) . . ?
C61 C62 C67 120.8(3) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 C108 120.7(3) . . ?
C110 C109 H109 119.6 . . ?
C108 C113 H113 119.5 . . ?
C108 C113 C112 121.1(3) . . ?
C112 C113 H113 119.5 . . ?
C37 C42 H42 119.3 . . ?
C37 C42 C41 121.5(3) . . ?
C41 C42 H42 119.3 . . ?
C59 C14 H14 121.0 . . ?
C59 C14 C15 118.1(3) . . ?
C15 C14 H14 121.0 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(3) . . ?
C48 C49 H49 119.4 . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 117.9(3) . . ?
C47 C46 H46 121.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C60 C68 H68A 109.0 . . ?
C60 C68 H68B 109.0 . . ?
C60 C68 C69 113.0(3) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C81 C75 C72 123.2(3) . . ?
C76 C75 C81 117.0(4) . . ?
C76 C75 C72 119.7(4) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
F7 C105 C106 118.2(3) . . ?
F7 C105 C104 119.1(3) . . ?
C106 C105 C104 122.7(3) . . ?
C95 C100 H100 119.7 . . ?
C95 C100 C99 120.6(3) . . ?
C99 C100 H100 119.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
F8 C111 C110 118.9(3) . . ?
F8 C111 C112 118.9(4) . . ?
C110 C111 C112 122.2(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C95 C96 H96 119.1 . . ?
C97 C96 C95 121.9(3) . . ?
C97 C96 H96 119.1 . . ?
C50 C55 H55 119.4 . . ?
C54 C55 C50 121.3(3) . . ?
C54 C55 H55 119.4 . . ?
C11 C10 H10 121.2 . . ?
C11 C10 C9 117.7(3) . . ?
C9 C10 H10 121.2 . . ?
C103 C104 H104 120.7 . . ?
C105 C104 C103 118.6(3) . . ?
C105 C104 H104 120.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C89 C94 H94 119.5 . . ?
C89 C94 C93 120.9(4) . . ?
C93 C94 H94 119.5 . . ?
C81 C79 C78 117.0(4) . . ?
C81 C79 C80 122.1(3) . . ?
C78 C79 C80 120.7(4) . . ?
O6 C116 H11A 109.5 . . ?
O6 C116 H11B 109.5 . . ?
O6 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C6 C8 H8 119.4 . . ?
C9 C8 C6 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 H4 118.4 . . ?
C79 C78 H78 118.7 . . ?
C77 C78 C79 122.5(4) . . ?
C77 C78 H78 118.7 . . ?
O3 C56 H56A 109.5 . . ?
O3 C56 H56B 109.5 . . ?
O3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.3(4) . . ?
C34 C35 H35 120.8 . . ?
O1 C58 H58A 109.5 . . ?
O1 C58 H58B 109.5 . . ?
O1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C49 C48 H48 121.1 . . ?
C47 C48 C49 117.8(3) . . ?
C47 C48 H48 121.1 . . ?
C109 C110 H110 120.5 . . ?
C111 C110 C109 119.1(3) . . ?
C111 C110 H110 120.5 . . ?
F4 C40 C41 117.8(3) . . ?
F4 C40 C39 119.9(3) . . ?
C39 C40 C41 122.2(3) . . ?
F2 C47 C46 117.5(3) . . ?
C48 C47 F2 119.1(3) . . ?
C48 C47 C46 123.4(3) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 C42 117.8(3) . . ?
C40 C41 H41 121.1 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.2(3) . . ?
C52 C51 H51 119.4 . . ?
C89 C90 H90 119.8 . . ?
C89 C90 C91 120.4(3) . . ?
C91 C90 H90 119.8 . . ?
F3 C34 C35 118.6(4) . . ?
F3 C34 C33 118.6(4) . . ?
C33 C34 C35 122.8(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.4(3) . . ?
C8 C9 H9 118.8 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C75 C76 H76 118.7 . . ?
C77 C76 C75 122.6(4) . . ?
C77 C76 H76 118.7 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C113 C112 H112 120.7 . . ?
C111 C112 C113 118.6(3) . . ?
C111 C112 H112 120.7 . . ?
C100 C99 H99 120.6 . . ?
C98 C99 C100 118.7(3) . . ?
C98 C99 H99 120.6 . . ?
C90 C91 H91 120.6 . . ?
C92 C91 C90 118.8(4) . . ?
C92 C91 H91 120.6 . . ?
O4 C114 H11D 109.5 . . ?
O4 C114 H11E 109.5 . . ?
O4 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C78 C77 C73 121.0(4) . . ?
C76 C77 C78 118.5(3) . . ?
C76 C77 C73 120.5(4) . . ?
O2 C57 H57A 109.5 . . ?
O2 C57 H57B 109.5 . . ?
O2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C77 C73 H73A 109.5 . . ?
C77 C73 H73B 109.5 . . ?
C77 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C80 H80A 108.3 . . ?
C79 C80 H80B 108.3 . . ?
H80A C80 H80B 107.4 . . ?
C74 C80 C79 115.8(4) . . ?
C74 C80 H80A 108.3 . . ?
C74 C80 H80B 108.3 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O5 C115 H11G 109.5 . . ?
O5 C115 H11H 109.5 . . ?
O5 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C75 C72 H72A 108.2 . . ?
C75 C72 H72B 108.2 . . ?
H72A C72 H72B 107.4 . . ?
C71 C72 C75 116.2(4) . . ?
C71 C72 H72A 108.2 . . ?
C71 C72 H72B 108.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F1 C53 C54 118.5(3) . . ?
C52 C53 F1 118.7(4) . . ?
C52 C53 C54 122.8(3) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 C55 118.3(3) . . ?
C53 C54 H54 120.9 . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.2(4) . . ?
C53 C52 H52 120.9 . . ?
C99 C98 F6 119.0(4) . . ?
C99 C98 C97 122.8(3) . . ?
F6 C98 C97 118.2(4) . . ?
C94 C93 H93 121.0 . . ?
C92 C93 C94 118.0(4) . . ?
C92 C93 H93 121.0 . . ?
C96 C97 C98 117.8(4) . . ?
C96 C97 H97 121.1 . . ?
C98 C97 H97 121.1 . . ?
C93 C92 C91 122.8(4) . . ?
C93 C92 F5 119.2(4) . . ?
F5 C92 C91 118.0(4) . . ?
C80 C74 H74A 109.5 . . ?
C80 C74 H74B 109.5 . . ?
C80 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C21 C83 -88.9(3) . . . . ?
Ni1 N1 C21 C87 92.0(3) . . . . ?
Ni1 N1 C1 C12 -3.1(3) . . . . ?
Ni1 N1 C1 C2 176.0(3) . . . . ?
Ni1 N2 C12 C1 3.3(3) . . . . ?
Ni1 N2 C12 C11 -176.7(3) . . . . ?
Ni1 N2 C13 C64 91.7(3) . . . . ?
Ni1 N2 C13 C60 -90.2(3) . . . . ?
Ni2 N3 C23 C82 177.4(3) . . . . ?
Ni2 N3 C23 C70 0.6(3) . . . . ?
Ni2 N3 C24 C25 -87.2(3) . . . . ?
Ni2 N3 C24 C29 94.3(3) . . . . ?
Ni2 N4 C70 C59 -179.1(3) . . . . ?
Ni2 N4 C70 C23 -1.3(3) . . . . ?
Ni2 N4 C81 C75 85.9(4) . . . . ?
Ni2 N4 C81 C79 -95.0(3) . . . . ?
O1 C28 C27 O2 -4.8(4) . . . . ?
O1 C28 C27 C26 176.4(2) . . . . ?
O6 C86 C87 C21 -174.7(2) . . . . ?
O6 C86 C87 C88 1.3(4) . . . . ?
O6 C86 C85 O5 -2.1(4) . . . . ?
O6 C86 C85 C84 177.2(3) . . . . ?
F4 C40 C41 C42 -180.0(3) . . . . ?
F4 C40 C39 C38 -179.7(3) . . . . ?
O2 C27 C26 O3 6.0(4) . . . . ?
O2 C27 C26 C25 179.3(2) . . . . ?
F7 C105 C104 C103 179.6(3) . . . . ?
O5 C85 C84 O4 3.7(4) . . . . ?
O5 C85 C84 C83 177.4(3) . . . . ?
N1 C21 C83 C101 2.4(4) . . . . ?
N1 C21 C83 C84 -174.2(2) . . . . ?
N1 C21 C87 C86 175.8(2) . . . . ?
N1 C21 C87 C88 -0.2(4) . . . . ?
N1 C1 C2 C7 -178.6(3) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
F8 C111 C110 C109 176.7(3) . . . . ?
F8 C111 C112 C113 -176.7(3) . . . . ?
N2 C12 C1 N1 -0.1(3) . . . . ?
N2 C12 C1 C2 -179.5(2) . . . . ?
N2 C12 C11 C7 178.6(3) . . . . ?
N2 C12 C11 C10 0.4(6) . . . . ?
N2 C13 C60 C61 -177.6(3) . . . . ?
N2 C13 C60 C68 -0.4(4) . . . . ?
N4 C70 C23 N3 0.5(4) . . . . ?
N4 C70 C23 C82 -177.1(3) . . . . ?
N4 C81 C75 C76 -179.9(3) . . . . ?
N4 C81 C75 C72 2.9(5) . . . . ?
N4 C81 C79 C78 179.9(3) . . . . ?
N4 C81 C79 C80 -5.0(5) . . . . ?
F3 C34 C33 C32 177.6(3) . . . . ?
C21 N1 C1 C12 176.1(2) . . . . ?
C21 N1 C1 C2 -4.8(4) . . . . ?
C21 C83 C101 C108 142.3(2) . . . . ?
C21 C83 C101 C102 -87.2(3) . . . . ?
C21 C83 C84 O4 171.5(2) . . . . ?
C21 C83 C84 C85 -2.2(4) . . . . ?
C21 C87 C88 C95 -136.8(3) . . . . ?
C21 C87 C88 C89 92.5(3) . . . . ?
C12 N2 C13 C64 -84.2(3) . . . . ?
C12 N2 C13 C60 93.9(3) . . . . ?
C12 C1 C2 C7 0.6(3) . . . . ?
C12 C1 C2 C3 179.3(3) . . . . ?
C12 C11 C7 C2 2.0(3) . . . . ?
C12 C11 C7 C6 -177.6(3) . . . . ?
C12 C11 C10 C9 178.3(3) . . . . ?
C22 C82 C23 N3 -178.4(3) . . . . ?
C22 C82 C23 C70 -1.3(3) . . . . ?
C22 C82 C20 C19 -0.3(4) . . . . ?
C22 C59 C70 N4 177.2(3) . . . . ?
C22 C59 C70 C23 -0.7(3) . . . . ?
C22 C59 C14 C15 0.4(5) . . . . ?
C22 C17 C16 C15 1.5(5) . . . . ?
C22 C17 C18 C19 -1.0(5) . . . . ?
C1 N1 C21 C83 92.1(3) . . . . ?
C1 N1 C21 C87 -87.0(3) . . . . ?
C1 C12 C11 C7 -1.5(3) . . . . ?
C1 C12 C11 C10 -179.7(3) . . . . ?
C1 C2 C7 C11 -1.6(3) . . . . ?
C1 C2 C7 C6 177.9(3) . . . . ?
C1 C2 C3 C4 -176.8(3) . . . . ?
C25 C30 C37 C42 -56.9(3) . . . . ?
C25 C30 C37 C38 126.1(3) . . . . ?
C25 C30 C31 C32 122.4(3) . . . . ?
C25 C30 C31 C36 -51.2(3) . . . . ?
C82 C22 C59 C70 -0.1(3) . . . . ?
C82 C22 C59 C14 176.7(3) . . . . ?
C82 C22 C17 C16 -177.4(3) . . . . ?
C82 C22 C17 C18 1.2(4) . . . . ?
C82 C20 C19 C18 0.6(5) . . . . ?
C29 C43 C44 C45 45.5(3) . . . . ?
C29 C43 C44 C49 -136.2(3) . . . . ?
C29 C43 C50 C55 54.0(4) . . . . ?
C29 C43 C50 C51 -130.2(3) . . . . ?
C29 C28 C27 O2 -178.3(2) . . . . ?
C29 C28 C27 C26 2.9(4) . . . . ?
C2 C7 C6 C5 -0.7(4) . . . . ?
C2 C7 C6 C8 179.3(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C59 C22 C82 C23 0.9(3) . . . . ?
C59 C22 C82 C20 -177.7(3) . . . . ?
C59 C22 C17 C16 -0.5(4) . . . . ?
C59 C22 C17 C18 178.1(3) . . . . ?
C59 C70 C23 N3 178.9(2) . . . . ?
C59 C70 C23 C82 1.3(3) . . . . ?
C59 C14 C15 C16 0.6(5) . . . . ?
C70 N4 C81 C75 -97.9(3) . . . . ?
C70 N4 C81 C79 81.2(4) . . . . ?
C70 C59 C14 C15 176.0(3) . . . . ?
C23 N3 C24 C25 89.4(3) . . . . ?
C23 N3 C24 C29 -89.0(3) . . . . ?
C23 C82 C20 C19 -178.4(3) . . . . ?
C43 C29 C28 O1 5.5(4) . . . . ?
C43 C29 C28 C27 179.2(2) . . . . ?
C43 C29 C24 N3 -4.8(3) . . . . ?
C43 C29 C24 C25 176.9(2) . . . . ?
C43 C44 C45 C46 178.4(3) . . . . ?
C43 C44 C49 C48 -178.9(3) . . . . ?
C43 C50 C55 C54 177.4(3) . . . . ?
C43 C50 C51 C52 -177.7(3) . . . . ?
C86 C87 C88 C95 47.4(4) . . . . ?
C86 C87 C88 C89 -83.3(3) . . . . ?
C86 C85 C84 O4 -175.6(3) . . . . ?
C86 C85 C84 C83 -1.9(4) . . . . ?
C83 C21 C87 C86 -3.2(4) . . . . ?
C83 C21 C87 C88 -179.2(2) . . . . ?
C83 C101 C108 C109 125.1(3) . . . . ?
C83 C101 C108 C113 -55.5(3) . . . . ?
C83 C101 C102 C103 130.3(3) . . . . ?
C83 C101 C102 C107 -48.7(3) . . . . ?
C28 C29 C43 C44 -91.5(3) . . . . ?
C28 C29 C43 C50 39.3(3) . . . . ?
C28 C29 C24 N3 174.5(2) . . . . ?
C28 C29 C24 C25 -3.9(4) . . . . ?
C28 C27 C26 O3 -175.2(2) . . . . ?
C28 C27 C26 C25 -1.9(4) . . . . ?
C44 C43 C50 C55 -175.5(3) . . . . ?
C44 C43 C50 C51 0.4(4) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C44 C49 C48 C47 0.4(5) . . . . ?
C24 N3 C23 C82 0.3(4) . . . . ?
C24 N3 C23 C70 -176.6(2) . . . . ?
C24 C25 C26 O3 171.6(2) . . . . ?
C24 C25 C26 C27 -1.8(4) . . . . ?
C24 C25 C30 C37 138.3(2) . . . . ?
C24 C25 C30 C31 -88.5(3) . . . . ?
C24 C29 C43 C44 87.7(3) . . . . ?
C24 C29 C43 C50 -141.4(2) . . . . ?
C24 C29 C28 O1 -173.7(2) . . . . ?
C24 C29 C28 C27 -0.1(4) . . . . ?
C11 C12 C1 N1 179.9(2) . . . . ?
C11 C12 C1 C2 0.6(3) . . . . ?
C11 C7 C6 C5 178.8(3) . . . . ?
C11 C7 C6 C8 -1.2(4) . . . . ?
C11 C10 C9 C8 -1.2(5) . . . . ?
C101 C83 C84 O4 -5.0(4) . . . . ?
C101 C83 C84 C85 -178.7(3) . . . . ?
C101 C108 C109 C110 -176.4(3) . . . . ?
C101 C108 C113 C112 176.4(3) . . . . ?
C101 C102 C103 C104 -178.5(3) . . . . ?
C101 C102 C107 C106 178.9(3) . . . . ?
C87 C21 C83 C101 -178.6(2) . . . . ?
C87 C21 C83 C84 4.9(4) . . . . ?
C87 C86 C85 O5 -175.7(3) . . . . ?
C87 C86 C85 C84 3.6(4) . . . . ?
C87 C88 C95 C100 -125.5(3) . . . . ?
C87 C88 C95 C96 56.6(3) . . . . ?
C87 C88 C89 C94 -130.4(3) . . . . ?
C87 C88 C89 C90 47.5(4) . . . . ?
C85 C86 C87 C21 -1.1(4) . . . . ?
C85 C86 C87 C88 174.9(3) . . . . ?
C108 C101 C102 C103 -100.6(3) . . . . ?
C108 C101 C102 C107 80.5(3) . . . . ?
C108 C109 C110 C111 -0.6(5) . . . . ?
C108 C113 C112 C111 0.5(5) . . . . ?
C17 C22 C82 C23 178.0(3) . . . . ?
C17 C22 C82 C20 -0.6(4) . . . . ?
C17 C22 C59 C70 -177.2(3) . . . . ?
C17 C22 C59 C14 -0.4(4) . . . . ?
C17 C16 C15 C14 -1.6(5) . . . . ?
C64 C13 C60 C61 0.4(4) . . . . ?
C64 C13 C60 C68 177.5(3) . . . . ?
C64 C63 C62 C61 -0.2(5) . . . . ?
C64 C63 C62 C67 179.5(3) . . . . ?
C13 N2 C12 C1 179.9(2) . . . . ?
C13 N2 C12 C11 -0.1(4) . . . . ?
C13 C64 C63 C62 1.9(5) . . . . ?
C13 C64 C65 C66 104.1(4) . . . . ?
C13 C60 C61 C62 1.5(5) . . . . ?
C13 C60 C68 C69 -95.2(3) . . . . ?
C60 C61 C62 C63 -1.6(5) . . . . ?
C60 C61 C62 C67 178.7(3) . . . . ?
C26 C25 C24 N3 -173.6(2) . . . . ?
C26 C25 C24 C29 4.8(4) . . . . ?
C26 C25 C30 C37 -43.9(3) . . . . ?
C26 C25 C30 C31 89.2(3) . . . . ?
C7 C2 C3 C4 1.7(4) . . . . ?
C7 C11 C10 C9 0.3(4) . . . . ?
C7 C6 C5 C4 1.6(5) . . . . ?
C7 C6 C8 C9 0.3(5) . . . . ?
C30 C25 C24 N3 4.3(3) . . . . ?
C30 C25 C24 C29 -177.4(2) . . . . ?
C30 C25 C26 O3 -6.2(4) . . . . ?
C30 C25 C26 C27 -179.6(2) . . . . ?
C30 C37 C42 C41 -177.9(3) . . . . ?
C30 C37 C38 C39 178.1(3) . . . . ?
C30 C31 C32 C33 -170.1(3) . . . . ?
C30 C31 C36 C35 170.9(3) . . . . ?
C88 C95 C100 C99 -178.7(3) . . . . ?
C88 C95 C96 C97 179.1(3) . . . . ?
C88 C89 C94 C93 177.2(3) . . . . ?
C88 C89 C90 C91 -177.1(3) . . . . ?
C102 C101 C108 C109 -3.7(4) . . . . ?
C102 C101 C108 C113 175.6(3) . . . . ?
C102 C103 C104 C105 -0.3(5) . . . . ?
C102 C107 C106 C105 -0.4(4) . . . . ?
C84 C83 C101 C108 -41.3(4) . . . . ?
C84 C83 C101 C102 89.2(3) . . . . ?
C37 C30 C31 C32 -106.2(3) . . . . ?
C37 C30 C31 C36 80.2(3) . . . . ?
C37 C42 C41 C40 -0.3(5) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C20 C82 C23 N3 -0.1(6) . . . . ?
C20 C82 C23 C70 177.0(3) . . . . ?
C20 C19 C18 C17 0.1(5) . . . . ?
C31 C30 C37 C42 173.3(3) . . . . ?
C31 C30 C37 C38 -3.7(4) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C31 C36 C35 C34 -0.2(5) . . . . ?
C103 C102 C107 C106 -0.1(4) . . . . ?
C50 C43 C44 C45 -85.7(3) . . . . ?
C50 C43 C44 C49 92.5(3) . . . . ?
C50 C55 C54 C53 0.0(5) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C95 C88 C89 C94 99.7(3) . . . . ?
C95 C88 C89 C90 -82.3(3) . . . . ?
C95 C100 C99 C98 -0.4(5) . . . . ?
C95 C96 C97 C98 -0.2(6) . . . . ?
C3 C2 C7 C11 179.4(2) . . . . ?
C3 C2 C7 C6 -1.0(4) . . . . ?
C107 C102 C103 C104 0.5(4) . . . . ?
C107 C106 C105 F7 -179.3(3) . . . . ?
C107 C106 C105 C104 0.6(5) . . . . ?
C81 N4 C70 C59 3.9(5) . . . . ?
C81 N4 C70 C23 -178.3(3) . . . . ?
C81 C75 C76 C77 -0.4(5) . . . . ?
C81 C75 C72 C71 107.9(5) . . . . ?
C81 C79 C78 C77 0.4(5) . . . . ?
C81 C79 C80 C74 147.5(4) . . . . ?
C106 C105 C104 C103 -0.2(5) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C6 C8 C9 C10 1.0(5) . . . . ?
C63 C64 C13 N2 176.0(3) . . . . ?
C63 C64 C13 C60 -2.0(4) . . . . ?
C63 C64 C65 C66 -76.4(4) . . . . ?
C45 C44 C49 C48 -0.5(4) . . . . ?
C45 C46 C47 F2 179.6(3) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C61 C60 C68 C69 81.9(4) . . . . ?
C89 C88 C95 C100 3.7(4) . . . . ?
C89 C88 C95 C96 -174.1(3) . . . . ?
C89 C94 C93 C92 0.1(5) . . . . ?
C89 C90 C91 C92 -0.2(6) . . . . ?
C16 C17 C18 C19 177.4(3) . . . . ?
C65 C64 C13 N2 -4.6(4) . . . . ?
C65 C64 C13 C60 177.4(3) . . . . ?
C65 C64 C63 C62 -177.6(3) . . . . ?
C109 C108 C113 C112 -4.2(5) . . . . ?
C113 C108 C109 C110 4.2(5) . . . . ?
C42 C37 C38 C39 1.1(5) . . . . ?
C14 C59 C70 N4 1.2(6) . . . . ?
C14 C59 C70 C23 -176.8(3) . . . . ?
C49 C44 C45 C46 0.1(4) . . . . ?
C49 C48 C47 F2 -180.0(3) . . . . ?
C49 C48 C47 C46 0.1(5) . . . . ?
C32 C31 C36 C35 -2.8(5) . . . . ?
C36 C31 C32 C33 3.8(5) . . . . ?
C36 C35 C34 F3 -176.6(3) . . . . ?
C36 C35 C34 C33 2.3(6) . . . . ?
C68 C60 C61 C62 -175.7(3) . . . . ?
C75 C81 C79 C78 -1.1(5) . . . . ?
C75 C81 C79 C80 174.1(3) . . . . ?
C75 C76 C77 C78 -0.2(6) . . . . ?
C75 C76 C77 C73 -179.3(4) . . . . ?
C38 C37 C42 C41 -0.7(5) . . . . ?
C100 C95 C96 C97 1.1(5) . . . . ?
C100 C99 C98 F6 -179.3(4) . . . . ?
C100 C99 C98 C97 1.5(6) . . . . ?
C18 C17 C16 C15 -176.9(3) . . . . ?
C96 C95 C100 C99 -0.8(5) . . . . ?
C55 C50 C51 C52 -1.8(5) . . . . ?
C10 C11 C7 C2 -179.5(3) . . . . ?
C10 C11 C7 C6 0.9(4) . . . . ?
C5 C6 C8 C9 -179.8(3) . . . . ?
C94 C89 C90 C91 0.8(5) . . . . ?
C94 C93 C92 C91 0.5(6) . . . . ?
C94 C93 C92 F5 178.9(3) . . . . ?
C79 C81 C75 C76 1.1(5) . . . . ?
C79 C81 C75 C72 -176.1(3) . . . . ?
C79 C78 C77 C76 0.2(6) . . . . ?
C79 C78 C77 C73 179.3(4) . . . . ?
C116 O6 C86 C87 -119.0(3) . . . . ?
C116 O6 C86 C85 67.3(4) . . . . ?
C8 C6 C5 C4 -178.4(3) . . . . ?
C78 C79 C80 C74 -37.5(6) . . . . ?
C56 O3 C26 C25 121.1(3) . . . . ?
C56 O3 C26 C27 -65.5(3) . . . . ?
C35 C34 C33 C32 -1.3(6) . . . . ?
C58 O1 C28 C29 -127.2(3) . . . . ?
C58 O1 C28 C27 59.1(4) . . . . ?
C110 C111 C112 C113 3.3(6) . . . . ?
C41 C40 C39 C38 -0.6(5) . . . . ?
C51 C50 C55 C54 1.3(5) . . . . ?
C90 C89 C94 C93 -0.8(5) . . . . ?
C90 C91 C92 C93 -0.5(6) . . . . ?
C90 C91 C92 F5 -178.9(4) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C76 C75 C72 C71 -69.3(6) . . . . ?
C112 C111 C110 C109 -3.2(5) . . . . ?
C99 C98 C97 C96 -1.2(7) . . . . ?
C114 O4 C84 C83 127.3(3) . . . . ?
C114 O4 C84 C85 -58.9(4) . . . . ?
C57 O2 C27 C28 85.8(4) . . . . ?
C57 O2 C27 C26 -95.4(4) . . . . ?
C80 C79 C78 C77 -174.8(4) . . . . ?
C115 O5 C85 C86 92.6(4) . . . . ?
C115 O5 C85 C84 -86.7(4) . . . . ?
C72 C75 C76 C77 176.9(4) . . . . ?
F1 C53 C54 C55 -179.9(3) . . . . ?
F1 C53 C52 C51 179.5(4) . . . . ?
C54 C53 C52 C51 0.7(7) . . . . ?
C52 C53 C54 C55 -1.1(6) . . . . ?
F6 C98 C97 C96 179.6(4) . . . . ?

_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 -0.256 0.000 568.6 96.3 ?
2 -0.999 -0.499 0.500 823.4 177.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.721
