# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 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_tx11828c_auto
_database_code_depnum_ccdc_archive 'CCDC 2326343'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_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         'C86 H72 Br2 N2 Ni'
_chemical_formula_sum            'C86 H72 Br2 N2 Ni'
_chemical_formula_weight         1351.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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'
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'

_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 21/c'
_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                   20.98915(15)
_cell_length_b                   17.36611(9)
_cell_length_c                   20.56133(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.0777(8)
_cell_angle_gamma                90
_cell_volume                     7039.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58673
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.4560
_cell_measurement_theta_min      2.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.759
_diffrn_reflns_theta_min         2.241
_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 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 157.00   0.50    0.33    --  103.25  61.00 150.00  134
  2  ω     87.00 144.00   0.50    0.33    --  103.25  61.00  90.00  114
  3  ω    117.00 178.00   0.50    0.33    --  103.25  15.00 -60.00  122
  4  ω     91.00 178.00   0.50    0.33    --  103.25  30.00-120.00  174
  5  ω    -11.00  27.00   0.50    0.08    --  -47.20  19.00   0.00   76
  6  ω    -23.00  27.00   0.50    0.08    --  -47.20  19.00 -90.00  100
  7  ω    -23.00  27.00   0.50    0.08    --  -47.20  19.00-150.00  100
  8  ω    -26.00  29.00   0.50    0.08    --   47.20 -19.00 -60.00  110
  9  ω     40.00  75.00   0.50    0.33    --  103.25 -61.00-120.00   70
 10  ω    -25.00  29.00   0.50    0.08    --   47.20 -19.00  60.00  108
 11  ω     36.00  90.00   0.50    0.33    --  103.25 -94.00   0.00  108
 12  ω     76.00 112.00   0.50    0.08    --   47.20-160.00  63.00   72
 13  ω     86.00 123.00   0.50    0.33    --  103.25-160.00  63.00   74
 14  ω     43.00 100.00   0.50    0.33    --  103.25 -94.00  60.00  114
 15  ω     31.00 103.00   0.50    0.33    --  103.25 -94.00  30.00  144
 16  ω     40.00  77.00   0.50    0.33    --  103.25 -94.00 -90.00   74
 17  ω     32.00 105.00   0.50    0.33    --  103.25-118.00-143.00  146
 18  ω     29.00  55.00   0.50    0.08    --   47.20-118.00-143.00   52
 19  ω     58.00  93.00   0.50    0.08    --   47.20 160.00  94.00   70
 20  ω     83.00 108.00   0.50    0.33    --  103.25 160.00  94.00   50
 21  ω     85.00 116.00   0.50    0.33    --  103.25 118.00 -57.00   62
 22  ω    -62.00 -33.00   0.50    0.33    -- -104.50  77.00 150.00   58
 23  ω    -99.00 -67.00   0.50    0.33    -- -104.50  77.00 150.00   64
 24  ω    -60.00 -35.00   0.50    0.33    -- -104.50  61.00 150.00   50
 25  ω    -67.00 -33.00   0.50    0.33    -- -104.50  61.00  60.00   68
 26  ω    -68.00 -32.00   0.50    0.33    -- -104.50  61.00 -60.00   72
 27  ω    -64.00 -33.00   0.50    0.33    -- -104.50  61.00 -90.00   62
 28  ω   -108.00 -34.00   0.50    0.33    -- -104.50 112.00 -72.41  148
 29  ω    -64.00 -38.00   0.50    0.33    -- -104.50 142.00   8.10   52
 30  ω   -122.00 -33.00   0.50    0.33    -- -104.50 141.00  83.07  178
 31  ω   -122.00 -79.00   0.50    0.33    -- -104.50 160.00  94.00   86
 32  ω    -98.00 -73.00   0.50    0.08    --  -47.20 160.00  94.00   50
 33  ω   -124.00 -98.00   0.50    0.33    -- -104.50 142.00   8.10   52
 34  ω   -109.00 -32.00   0.50    0.33    -- -104.50 118.00 -57.00  154
 35  ω   -107.00 -32.00   0.50    0.33    -- -104.50 125.00-180.00  150
 36  ω   -109.00 -64.00   0.50    0.33    -- -104.50 117.00-147.26   90
 37  ω    -91.00 -34.00   0.50    0.08    --  -47.20 118.00 -57.00  114
 38  ω   -174.00 -91.00   0.50    0.33    -- -104.50 -15.00  30.00  166
 39  ω   -174.00-135.00   0.50    0.33    -- -104.50 -64.00  68.73   78
 40  ω   -112.00 -87.00   0.50    0.33    -- -104.50 -64.00  68.73   50
 41  ω   -119.00 -25.00   0.50    0.08    --  -47.20 -77.00 -60.00  188
 42  ω   -173.00-104.00   0.50    0.33    -- -104.50 -81.00 -30.90  138
 43  ω   -118.00 -56.00   0.50    0.08    --  -47.20-160.00  63.00  124
 44  ω   -128.00-103.00   0.50    0.33    -- -104.50-160.00  63.00   50
 45  ω   -119.00 -78.00   0.50    0.08    --  -47.20-125.00 -90.00   82
 46  ω   -126.00 -92.00   0.50    0.33    -- -104.50-118.00-143.00   68
;
_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      -0.0145804000
_diffrn_orient_matrix_UB_12      -0.0417064000
_diffrn_orient_matrix_UB_13      -0.0697511000
_diffrn_orient_matrix_UB_21      -0.0761035000
_diffrn_orient_matrix_UB_22      -0.0023377000
_diffrn_orient_matrix_UB_23      -0.0097870000
_diffrn_orient_matrix_UB_31      -0.0100716000
_diffrn_orient_matrix_UB_32      0.0782390000
_diffrn_orient_matrix_UB_33      -0.0374963000
_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                13307
_reflns_number_total             14633
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C85(H85), C35(H35), C59(H59), C22(H22), C48(H48), C72(H72)
2.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C52(H52A,H52B), C86(H86A,H86B), C49(H49A,H49B), C51(H51A,
 H51B), C50(H50A,H50B), C88(H88A,H88B), C87(H87A,H87B)
2.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C21(H21), C56(H56), C19(H19), C14(H14), C61(H61), C24(H24),
 C34(H34), C65(H65), C10(H10), C64(H64), C28(H28), C71(H71), C84(H84), C8(H8),
 C5(H5), C9(H9), C41(H41), C33(H33), C30(H30), C47(H47), C37(H37), C63(H63),
 C67(H67), C32(H32), C40(H40), C80(H80), C6(H6), C62(H62), C27(H27), C83(H83),
 C70(H70), C31(H31), C78(H78), C25(H25), C69(H69), C26(H26), C81(H81), C39(H39),
  C46(H46), C68(H68), C82(H82), C43(H43), C74(H74), C77(H77), C76(H76),
 C38(H38), C45(H45), C75(H75), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.62220(2) 0.32496(2) 0.51009(2) 0.04652(13) Uani 1 1 d . . . . .
Br1 Br 0.80031(2) 0.44765(2) 0.57495(2) 0.04641(14) Uani 1 1 d . . . . .
Ni1 Ni 0.72102(2) 0.36903(3) 0.49557(2) 0.02962(14) Uani 1 1 d . . . . .
N2 N 0.71123(9) 0.40887(11) 0.39982(9) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.75731(9) 0.27326(10) 0.46318(9) 0.0199(3) Uani 1 1 d . . . . .
C53 C 0.85219(11) 0.20342(13) 0.54296(11) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.78358(11) 0.20370(12) 0.50079(10) 0.0205(4) Uani 1 1 d . . . . .
C58 C 0.87860(12) 0.13686(13) 0.58059(12) 0.0252(4) Uani 1 1 d . . . . .
H58 H 0.924518 0.136530 0.610690 0.030 Uiso 1 1 calc R U . . .
C1 C 0.75272(10) 0.28021(12) 0.39961(11) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.61703(11) 0.49054(13) 0.33282(11) 0.0224(4) Uani 1 1 d . . . . .
C85 C 0.66630(12) 0.13958(14) 0.45398(13) 0.0289(5) Uani 1 1 d . . . . .
H85 H 0.652913 0.193713 0.438802 0.035 Uiso 1 1 calc R U . . .
C2 C 0.72995(10) 0.35732(12) 0.36560(11) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.59375(11) 0.55980(14) 0.29920(12) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.546417 0.566661 0.276138 0.032 Uiso 1 1 calc R U . . .
C3 C 0.68702(11) 0.48169(12) 0.36686(11) 0.0205(4) Uani 1 1 d . . . . .
C56 C 0.77168(12) 0.07334(13) 0.53284(12) 0.0247(4) Uani 1 1 d . . . . .
H56 H 0.744745 0.028423 0.528747 0.030 Uiso 1 1 calc R U . . .
C18 C 0.73316(11) 0.54142(13) 0.37024(12) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.73495(11) 0.35358(15) 0.29637(12) 0.0259(4) Uani 1 1 d . . . . .
C57 C 0.83942(12) 0.07100(13) 0.57517(12) 0.0250(4) Uani 1 1 d . . . . .
C19 C 0.70701(12) 0.60958(14) 0.33425(13) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.737384 0.650186 0.334364 0.032 Uiso 1 1 calc R U . . .
C35 C 0.61020(12) 0.69263(14) 0.25742(13) 0.0296(5) Uani 1 1 d . . . . .
H35 H 0.562753 0.698797 0.257180 0.036 Uiso 1 1 calc R U . . .
C59 C 0.89760(11) 0.27235(13) 0.54431(12) 0.0237(4) Uani 1 1 d . . . . .
H59 H 0.869626 0.319528 0.542159 0.028 Uiso 1 1 calc R U . . .
C36 C 0.64916(13) 0.76323(15) 0.29371(14) 0.0321(5) Uani 1 1 d . . . . .
C60 C 0.91669(11) 0.27231(13) 0.47906(12) 0.0246(4) Uani 1 1 d . . . . .
C55 C 0.74163(11) 0.13949(13) 0.49597(11) 0.0228(4) Uani 1 1 d . . . . .
C20 C 0.63794(11) 0.61961(14) 0.29836(12) 0.0258(4) Uani 1 1 d . . . . .
C11 C 0.76595(11) 0.23052(14) 0.34795(12) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.56161(11) 0.36995(14) 0.27177(13) 0.0271(5) Uani 1 1 d . . . . .
C22 C 0.56820(11) 0.42469(13) 0.33179(12) 0.0239(4) Uani 1 1 d . . . . .
H22 H 0.589361 0.394607 0.375371 0.029 Uiso 1 1 calc R U . . .
C48 C 0.80832(11) 0.53483(14) 0.40958(13) 0.0275(5) Uani 1 1 d . . . . .
H48 H 0.817133 0.483923 0.433770 0.033 Uiso 1 1 calc R U . . .
C66 C 0.95859(12) 0.27777(14) 0.61093(12) 0.0282(5) Uani 1 1 d . . . . .
C14 C 0.72473(13) 0.40597(18) 0.24322(13) 0.0342(5) Uani 1 1 d . . . . .
H14 H 0.711224 0.457407 0.247414 0.041 Uiso 1 1 calc R U . . .
C61 C 0.93974(13) 0.20630(15) 0.45528(14) 0.0328(5) Uani 1 1 d . . . . .
H61 H 0.944506 0.159466 0.480376 0.039 Uiso 1 1 calc R U . . .
C42 C 0.60535(14) 0.68772(16) 0.18204(14) 0.0344(5) Uani 1 1 d . . . . .
C29 C 0.50235(12) 0.45799(14) 0.33518(12) 0.0259(4) Uani 1 1 d . . . . .
C73 C 0.93969(14) 0.00785(14) 0.66685(13) 0.0327(5) Uani 1 1 d . . . . .
C24 C 0.57002(13) 0.29077(15) 0.28490(15) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.576607 0.271704 0.330052 0.041 Uiso 1 1 calc R U . . .
C34 C 0.44069(12) 0.45536(15) 0.28221(14) 0.0317(5) Uani 1 1 d . . . . .
H34 H 0.436332 0.427182 0.241303 0.038 Uiso 1 1 calc R U . . .
C72 C 0.86892(13) -0.00299(14) 0.61283(13) 0.0298(5) Uani 1 1 d . . . . .
H72 H 0.838495 -0.019420 0.638532 0.036 Uiso 1 1 calc R U . . .
C7 C 0.76358(13) 0.25088(18) 0.22788(13) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.75531(11) 0.27738(15) 0.28881(12) 0.0267(5) Uani 1 1 d . . . . .
C65 C 0.91104(13) 0.33992(15) 0.44114(14) 0.0315(5) Uani 1 1 d . . . . .
H65 H 0.896787 0.385789 0.457293 0.038 Uiso 1 1 calc R U . . .
C79 C 0.86702(13) -0.06727(15) 0.56129(14) 0.0315(5) Uani 1 1 d . . . . .
C10 C 0.78408(14) 0.15480(16) 0.34619(15) 0.0349(5) Uani 1 1 d . . . . .
H10 H 0.792093 0.122414 0.385441 0.042 Uiso 1 1 calc R U . . .
C64 C 0.92568(15) 0.34192(18) 0.38051(16) 0.0403(6) Uani 1 1 d . . . . .
H64 H 0.919987 0.388328 0.354670 0.048 Uiso 1 1 calc R U . . .
C28 C 0.55076(13) 0.39612(18) 0.20465(14) 0.0355(5) Uani 1 1 d . . . . .
H28 H 0.544896 0.449619 0.194776 0.043 Uiso 1 1 calc R U . . .
C89 C 0.64649(15) 0.0886(2) 0.38847(16) 0.0425(7) Uani 1 1 d . . . . .
H89A H 0.653451 0.116157 0.349301 0.051 Uiso 1 1 calc R U . . .
H89B H 0.673087 0.040222 0.397248 0.051 Uiso 1 1 calc R U . . .
C71 C 0.95265(15) 0.31877(16) 0.66655(14) 0.0351(6) Uani 1 1 d . . . . .
H71 H 0.911124 0.343743 0.662210 0.042 Uiso 1 1 calc R U . . .
C84 C 0.84638(16) -0.14058(17) 0.57116(16) 0.0412(6) Uani 1 1 d . . . . .
H84 H 0.831664 -0.150065 0.609264 0.049 Uiso 1 1 calc R U . . .
C8 C 0.78075(16) 0.1722(2) 0.22638(16) 0.0442(7) Uani 1 1 d . . . . .
H8 H 0.785591 0.150825 0.185777 0.053 Uiso 1 1 calc R U . . .
C5 C 0.73508(16) 0.3804(2) 0.18241(15) 0.0446(7) Uani 1 1 d . . . . .
H5 H 0.729000 0.415982 0.145679 0.054 Uiso 1 1 calc R U . . .
C9 C 0.79049(16) 0.12632(19) 0.28408(17) 0.0441(7) Uani 1 1 d . . . . .
H9 H 0.801917 0.073668 0.281993 0.053 Uiso 1 1 calc R U . . .
C41 C 0.70139(15) 0.79558(17) 0.27589(17) 0.0391(6) Uani 1 1 d . . . . .
H41 H 0.712461 0.775221 0.238216 0.047 Uiso 1 1 calc R U . . .
C33 C 0.38415(13) 0.49404(18) 0.28818(17) 0.0412(6) Uani 1 1 d . . . . .
H33 H 0.342367 0.493524 0.250528 0.049 Uiso 1 1 calc R U . . .
C30 C 0.50613(14) 0.49600(18) 0.39650(15) 0.0390(6) Uani 1 1 d . . . . .
H30 H 0.547706 0.496171 0.434432 0.047 Uiso 1 1 calc R U . . .
C47 C 0.56663(16) 0.7423(2) 0.13518(17) 0.0472(7) Uani 1 1 d . . . . .
H47 H 0.544369 0.781986 0.150908 0.057 Uiso 1 1 calc R U . . .
C37 C 0.63342(18) 0.79429(18) 0.34879(17) 0.0449(7) Uani 1 1 d . . . . .
H37 H 0.597837 0.772632 0.361531 0.054 Uiso 1 1 calc R U . . .
C63 C 0.94881(16) 0.2757(2) 0.35742(16) 0.0437(6) Uani 1 1 d . . . . .
H63 H 0.959627 0.276825 0.316200 0.052 Uiso 1 1 calc R U . . .
C67 C 1.01942(15) 0.24229(19) 0.61928(16) 0.0439(7) Uani 1 1 d . . . . .
H67 H 1.024497 0.213984 0.581821 0.053 Uiso 1 1 calc R U . . .
C32 C 0.38878(14) 0.53281(19) 0.34831(18) 0.0422(6) Uani 1 1 d . . . . .
H32 H 0.350519 0.558771 0.352463 0.051 Uiso 1 1 calc R U . . .
C40 C 0.73747(17) 0.85787(19) 0.3133(2) 0.0516(8) Uani 1 1 d . . . . .
H40 H 0.773299 0.879718 0.301060 0.062 Uiso 1 1 calc R U . . .
C80 C 0.88770(15) -0.05388(16) 0.50448(15) 0.0366(6) Uani 1 1 d . . . . .
H80 H 0.900435 -0.003499 0.495716 0.044 Uiso 1 1 calc R U . . .
C52 C 0.83633(14) 0.59848(17) 0.46397(17) 0.0411(6) Uani 1 1 d . . . . .
H52A H 0.820936 0.650030 0.444279 0.049 Uiso 1 1 calc R U . . .
H52B H 0.822466 0.590216 0.504857 0.049 Uiso 1 1 calc R U . . .
C6 C 0.75356(16) 0.3062(2) 0.17423(14) 0.0437(7) Uani 1 1 d . . . . .
H6 H 0.759726 0.291549 0.132259 0.052 Uiso 1 1 calc R U . . .
C62 C 0.95581(16) 0.20873(19) 0.39495(16) 0.0423(6) Uani 1 1 d . . . . .
H62 H 0.971802 0.163536 0.379526 0.051 Uiso 1 1 calc R U . . .
C86 C 0.62005(14) 0.1112(2) 0.49325(16) 0.0411(6) Uani 1 1 d . . . . .
H86A H 0.645934 0.078516 0.532996 0.049 Uiso 1 1 calc R U . . .
H86B H 0.600918 0.155394 0.510788 0.049 Uiso 1 1 calc R U . . .
C27 C 0.54846(17) 0.3446(2) 0.15205(16) 0.0464(7) Uani 1 1 d . . . . .
H27 H 0.540394 0.363162 0.106449 0.056 Uiso 1 1 calc R U . . .
C83 C 0.8466(2) -0.20029(18) 0.5271(2) 0.0509(8) Uani 1 1 d . . . . .
H83 H 0.831153 -0.249912 0.534185 0.061 Uiso 1 1 calc R U . . .
C70 C 1.00743(19) 0.3236(2) 0.72906(16) 0.0477(8) Uani 1 1 d . . . . .
H70 H 1.002886 0.352343 0.766556 0.057 Uiso 1 1 calc R U . . .
C31 C 0.45053(17) 0.5331(2) 0.40262(17) 0.0493(8) Uani 1 1 d . . . . .
H31 H 0.454379 0.559144 0.444420 0.059 Uiso 1 1 calc R U . . .
C78 C 0.99750(16) 0.00447(18) 0.64922(17) 0.0425(6) Uani 1 1 d . . . . .
H78 H 0.993837 -0.007005 0.602894 0.051 Uiso 1 1 calc R U . . .
C25 C 0.56879(16) 0.23955(18) 0.23190(19) 0.0453(7) Uani 1 1 d . . . . .
H25 H 0.575522 0.186071 0.241544 0.054 Uiso 1 1 calc R U . . .
C69 C 1.06711(19) 0.2875(2) 0.73641(17) 0.0533(8) Uani 1 1 d . . . . .
H69 H 1.103793 0.290332 0.779135 0.064 Uiso 1 1 calc R U . . .
C26 C 0.55785(17) 0.2663(2) 0.16570(19) 0.0521(8) Uani 1 1 d . . . . .
H26 H 0.556758 0.231363 0.129755 0.063 Uiso 1 1 calc R U . . .
C81 C 0.88966(17) -0.11482(19) 0.46042(17) 0.0435(6) Uani 1 1 d . . . . .
H81 H 0.904780 -0.105872 0.422511 0.052 Uiso 1 1 calc R U . . .
C39 C 0.72198(19) 0.8880(2) 0.3674(2) 0.0575(9) Uani 1 1 d . . . . .
H39 H 0.747225 0.930232 0.392787 0.069 Uiso 1 1 calc R U . . .
C46 C 0.5604(2) 0.7390(3) 0.06589(19) 0.0603(10) Uani 1 1 d . . . . .
H46 H 0.532091 0.775109 0.034340 0.072 Uiso 1 1 calc R U . . .
C49 C 0.85410(14) 0.5416(2) 0.36589(19) 0.0462(7) Uani 1 1 d . . . . .
H49A H 0.839182 0.584164 0.331963 0.055 Uiso 1 1 calc R U . . .
H49B H 0.854677 0.493057 0.340904 0.055 Uiso 1 1 calc R U . . .
C51 C 0.91333(16) 0.5895(2) 0.4827(2) 0.0577(9) Uani 1 1 d . . . . .
H51A H 0.936168 0.639852 0.495905 0.069 Uiso 1 1 calc R U . . .
H51B H 0.931552 0.553524 0.522171 0.069 Uiso 1 1 calc R U . . .
C68 C 1.07410(18) 0.2469(2) 0.68177(19) 0.0557(9) Uani 1 1 d . . . . .
H68 H 1.115802 0.222188 0.686404 0.067 Uiso 1 1 calc R U . . .
C82 C 0.86971(18) -0.18757(18) 0.47197(18) 0.0462(7) Uani 1 1 d . . . . .
H82 H 0.871677 -0.228953 0.442499 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6386(3) 0.6325(2) 0.15684(19) 0.0606(10) Uani 1 1 d . . . . .
H43 H 0.664637 0.593868 0.187125 0.073 Uiso 1 1 calc R U . . .
C50 C 0.92491(15) 0.5588(2) 0.4208(2) 0.0578(10) Uani 1 1 d . . . . .
H50A H 0.952296 0.511063 0.432532 0.069 Uiso 1 1 calc R U . . .
H50B H 0.949544 0.596981 0.402631 0.069 Uiso 1 1 calc R U . . .
C74 C 0.9456(2) 0.0233(2) 0.73432(17) 0.0545(8) Uani 1 1 d . . . . .
H74 H 0.906259 0.025416 0.747072 0.065 Uiso 1 1 calc R U . . .
C77 C 1.06137(18) 0.0178(2) 0.6990(2) 0.0565(9) Uani 1 1 d . . . . .
H77 H 1.100958 0.015890 0.686564 0.068 Uiso 1 1 calc R U . . .
C76 C 1.0664(2) 0.0339(2) 0.7671(2) 0.0657(12) Uani 1 1 d . . . . .
H76 H 1.109599 0.043324 0.801149 0.079 Uiso 1 1 calc R U . . .
C88 C 0.57178(19) 0.0726(3) 0.3741(2) 0.0665(11) Uani 1 1 d . . . . .
H88A H 0.543684 0.115607 0.347651 0.080 Uiso 1 1 calc R U . . .
H88B H 0.557782 0.024607 0.347022 0.080 Uiso 1 1 calc R U . . .
C38 C 0.6698(2) 0.8570(2) 0.3852(2) 0.0588(9) Uani 1 1 d . . . . .
H38 H 0.658543 0.878564 0.422326 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5937(3) 0.6853(3) 0.0425(2) 0.0753(13) Uani 1 1 d . . . . .
H45 H 0.588910 0.683942 -0.005173 0.090 Uiso 1 1 calc R U . . .
C75 C 1.0102(3) 0.0360(3) 0.7846(2) 0.0752(13) Uani 1 1 d . . . . .
H75 H 1.014092 0.046180 0.831234 0.090 Uiso 1 1 calc R U . . .
C44 C 0.6345(3) 0.6329(3) 0.0876(2) 0.0825(16) Uani 1 1 d . . . . .
H44 H 0.659934 0.596883 0.071742 0.099 Uiso 1 1 calc R U . . .
C87 C 0.5639(2) 0.0650(4) 0.4416(3) 0.0830(15) Uani 1 1 d . . . . .
H87A H 0.567099 0.010230 0.455567 0.100 Uiso 1 1 calc R U . . .
H87B H 0.519006 0.084915 0.439502 0.100 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 2.3242(6) . ?
Br1 Ni1 2.3307(5) . ?
Ni1 N2 2.0295(19) . ?
Ni1 N1 2.0343(18) . ?
N2 C2 1.281(3) . ?
N2 C3 1.442(3) . ?
N1 C4 1.438(3) . ?
N1 C1 1.283(3) . ?
C53 C4 1.403(3) . ?
C53 C58 1.396(3) . ?
C53 C59 1.524(3) . ?
C4 C55 1.403(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.391(3) . ?
C1 C2 1.510(3) . ?
C1 C11 1.467(3) . ?
C16 C21 1.390(3) . ?
C16 C3 1.402(3) . ?
C16 C22 1.531(3) . ?
C85 H85 1.0000 . ?
C85 C55 1.519(3) . ?
C85 C89 1.545(4) . ?
C85 C86 1.541(4) . ?
C2 C13 1.464(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.397(3) . ?
C3 C18 1.404(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(3) . ?
C56 C55 1.402(3) . ?
C18 C19 1.404(3) . ?
C18 C48 1.510(3) . ?
C13 C14 1.381(4) . ?
C13 C12 1.415(4) . ?
C57 C72 1.518(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(4) . ?
C35 C20 1.523(3) . ?
C35 C42 1.520(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.526(3) . ?
C59 C66 1.523(3) . ?
C36 C41 1.388(4) . ?
C36 C37 1.393(4) . ?
C60 C61 1.396(3) . ?
C60 C65 1.392(3) . ?
C11 C12 1.416(3) . ?
C11 C10 1.373(4) . ?
C23 C22 1.526(3) . ?
C23 C24 1.401(4) . ?
C23 C28 1.395(4) . ?
C22 H22 1.0000 . ?
C22 C29 1.522(3) . ?
C48 H48 1.0000 . ?
C48 C52 1.538(4) . ?
C48 C49 1.529(4) . ?
C66 C71 1.389(4) . ?
C66 C67 1.374(4) . ?
C14 H14 0.9500 . ?
C14 C5 1.412(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(4) . ?
C42 C47 1.396(4) . ?
C42 C43 1.387(5) . ?
C29 C34 1.377(3) . ?
C29 C30 1.401(4) . ?
C73 C72 1.531(4) . ?
C73 C78 1.382(4) . ?
C73 C74 1.376(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.405(4) . ?
C72 H72 1.0000 . ?
C72 C79 1.530(4) . ?
C7 C12 1.400(3) . ?
C7 C8 1.417(5) . ?
C7 C6 1.422(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.383(4) . ?
C79 C84 1.382(4) . ?
C79 C80 1.398(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.418(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C88 1.518(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.402(4) . ?
C84 H84 0.9500 . ?
C84 C83 1.379(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(5) . ?
C9 H9 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.391(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.376(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.535(4) . ?
C6 H6 0.9500 . ?
C62 H62 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.517(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(6) . ?
C83 H83 0.9500 . ?
C83 C82 1.394(5) . ?
C70 H70 0.9500 . ?
C70 C69 1.362(6) . ?
C31 H31 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.399(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.376(6) . ?
C26 H26 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.377(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.349(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.556(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.475(7) . ?
C68 H68 0.9500 . ?
C82 H82 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.397(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C74 H74 0.9500 . ?
C74 C75 1.412(6) . ?
C77 H77 0.9500 . ?
C77 C76 1.396(7) . ?
C76 H76 0.9500 . ?
C76 C75 1.347(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.458(7) . ?
C38 H38 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.370(7) . ?
C75 H75 0.9500 . ?
C44 H44 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?

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 123.86(2) . . ?
N2 Ni1 Br2 116.05(5) . . ?
N2 Ni1 Br1 106.84(5) . . ?
N2 Ni1 N1 83.44(7) . . ?
N1 Ni1 Br2 102.93(6) . . ?
N1 Ni1 Br1 116.78(5) . . ?
C2 N2 Ni1 110.29(14) . . ?
C2 N2 C3 118.66(18) . . ?
C3 N2 Ni1 131.05(14) . . ?
C4 N1 Ni1 128.91(14) . . ?
C1 N1 Ni1 110.55(14) . . ?
C1 N1 C4 120.51(18) . . ?
C4 C53 C59 120.74(19) . . ?
C58 C53 C4 118.3(2) . . ?
C58 C53 C59 120.90(19) . . ?
C53 C4 N1 117.25(19) . . ?
C55 C4 N1 120.93(19) . . ?
C55 C4 C53 121.81(19) . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.7(2) . . ?
C57 C58 H58 119.2 . . ?
N1 C1 C2 117.15(18) . . ?
N1 C1 C11 135.7(2) . . ?
C11 C1 C2 107.14(18) . . ?
C21 C16 C3 118.2(2) . . ?
C21 C16 C22 121.34(19) . . ?
C3 C16 C22 120.45(19) . . ?
C55 C85 H85 107.7 . . ?
C55 C85 C89 114.3(2) . . ?
C55 C85 C86 114.9(2) . . ?
C89 C85 H85 107.7 . . ?
C86 C85 H85 107.7 . . ?
C86 C85 C89 104.1(2) . . ?
N2 C2 C1 118.24(19) . . ?
N2 C2 C13 134.7(2) . . ?
C13 C2 C1 107.09(18) . . ?
C16 C21 H21 119.1 . . ?
C16 C21 C20 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C16 C3 N2 118.06(19) . . ?
C16 C3 C18 122.0(2) . . ?
C18 C3 N2 119.91(18) . . ?
C57 C56 H56 118.8 . . ?
C57 C56 C55 122.4(2) . . ?
C55 C56 H56 118.8 . . ?
C3 C18 C48 123.12(19) . . ?
C19 C18 C3 117.3(2) . . ?
C19 C18 C48 119.6(2) . . ?
C14 C13 C2 134.2(2) . . ?
C14 C13 C12 120.0(2) . . ?
C12 C13 C2 105.9(2) . . ?
C58 C57 C72 121.9(2) . . ?
C56 C57 C58 118.4(2) . . ?
C56 C57 C72 119.6(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 118.9 . . ?
C36 C35 H35 106.4 . . ?
C36 C35 C20 111.2(2) . . ?
C36 C35 C42 112.5(2) . . ?
C20 C35 H35 106.4 . . ?
C42 C35 H35 106.4 . . ?
C42 C35 C20 113.3(2) . . ?
C53 C59 H59 106.8 . . ?
C53 C59 C60 109.56(18) . . ?
C60 C59 H59 106.8 . . ?
C66 C59 C53 113.09(19) . . ?
C66 C59 H59 106.8 . . ?
C66 C59 C60 113.40(19) . . ?
C41 C36 C35 122.5(3) . . ?
C41 C36 C37 119.2(3) . . ?
C37 C36 C35 118.3(3) . . ?
C61 C60 C59 122.4(2) . . ?
C65 C60 C59 119.6(2) . . ?
C65 C60 C61 118.0(2) . . ?
C4 C55 C85 123.0(2) . . ?
C56 C55 C4 117.3(2) . . ?
C56 C55 C85 119.7(2) . . ?
C21 C20 C35 119.8(2) . . ?
C19 C20 C21 118.4(2) . . ?
C19 C20 C35 121.8(2) . . ?
C12 C11 C1 105.7(2) . . ?
C10 C11 C1 134.9(2) . . ?
C10 C11 C12 119.4(2) . . ?
C24 C23 C22 119.0(2) . . ?
C28 C23 C22 122.4(2) . . ?
C28 C23 C24 118.5(2) . . ?
C16 C22 H22 106.8 . . ?
C23 C22 C16 110.55(19) . . ?
C23 C22 H22 106.8 . . ?
C29 C22 C16 109.25(19) . . ?
C29 C22 C23 116.25(19) . . ?
C29 C22 H22 106.8 . . ?
C18 C48 H48 108.3 . . ?
C18 C48 C52 113.8(2) . . ?
C18 C48 C49 115.5(2) . . ?
C52 C48 H48 108.3 . . ?
C49 C48 H48 108.3 . . ?
C49 C48 C52 102.2(2) . . ?
C71 C66 C59 119.1(2) . . ?
C67 C66 C59 122.9(2) . . ?
C67 C66 C71 118.0(2) . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C5 117.7(3) . . ?
C5 C14 H14 121.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C47 C42 C35 119.0(3) . . ?
C43 C42 C35 123.6(3) . . ?
C43 C42 C47 117.4(3) . . ?
C34 C29 C22 125.0(2) . . ?
C34 C29 C30 118.4(2) . . ?
C30 C29 C22 116.7(2) . . ?
C78 C73 C72 121.7(2) . . ?
C74 C73 C72 119.0(3) . . ?
C74 C73 C78 119.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C29 C34 H34 119.7 . . ?
C29 C34 C33 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C57 C72 C73 113.0(2) . . ?
C57 C72 H72 106.8 . . ?
C57 C72 C79 110.8(2) . . ?
C73 C72 H72 106.8 . . ?
C79 C72 C73 112.4(2) . . ?
C79 C72 H72 106.8 . . ?
C12 C7 C8 116.6(3) . . ?
C12 C7 C6 116.2(3) . . ?
C8 C7 C6 127.2(3) . . ?
C13 C12 C11 114.1(2) . . ?
C7 C12 C13 122.7(2) . . ?
C7 C12 C11 123.2(2) . . ?
C60 C65 H65 119.2 . . ?
C64 C65 C60 121.6(3) . . ?
C64 C65 H65 119.2 . . ?
C84 C79 C72 120.3(3) . . ?
C84 C79 C80 118.6(3) . . ?
C80 C79 C72 121.0(2) . . ?
C11 C10 H10 121.0 . . ?
C11 C10 C9 118.1(3) . . ?
C9 C10 H10 121.0 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C85 C89 H89A 111.2 . . ?
C85 C89 H89B 111.2 . . ?
H89A C89 H89B 109.1 . . ?
C88 C89 C85 103.0(3) . . ?
C88 C89 H89A 111.2 . . ?
C88 C89 H89B 111.2 . . ?
C66 C71 H71 119.7 . . ?
C66 C71 C70 120.6(3) . . ?
C70 C71 H71 119.7 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.6(3) . . ?
C83 C84 H84 119.2 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C14 C5 H5 118.7 . . ?
C6 C5 C14 122.7(3) . . ?
C6 C5 H5 118.7 . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C8 C9 H9 118.7 . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C64 C63 H63 120.4 . . ?
C62 C63 C64 119.3(3) . . ?
C62 C63 H63 120.4 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.5(3) . . ?
C68 C67 H67 119.3 . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.7(3) . . ?
C31 C32 H32 120.7 . . ?
C41 C40 H40 119.6 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.6 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0(3) . . ?
C81 C80 H80 120.0 . . ?
C48 C52 H52A 111.3 . . ?
C48 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C51 C52 C48 102.5(2) . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.9(3) . . ?
C63 C62 H62 119.6 . . ?
C85 C86 H86A 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
C87 C86 C85 106.2(3) . . ?
C87 C86 H86A 110.5 . . ?
C87 C86 H86B 110.5 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C84 C83 H83 120.1 . . ?
C84 C83 C82 119.8(3) . . ?
C82 C83 H83 120.1 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.5(3) . . ?
C69 C70 H70 119.8 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C73 C78 H78 119.7 . . ?
C73 C78 C77 120.6(3) . . ?
C77 C78 H78 119.7 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C70 C69 H69 120.1 . . ?
C70 C69 C68 119.8(3) . . ?
C68 C69 H69 120.1 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(3) . . ?
C82 C81 H81 119.9 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C48 C49 C50 103.0(3) . . ?
H49A C49 H49B 109.1 . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C50 C51 C52 106.9(3) . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C83 C82 H82 120.1 . . ?
C81 C82 C83 119.8(3) . . ?
C81 C82 H82 120.1 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C49 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
C51 C50 C49 107.2(3) . . ?
C51 C50 H50A 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.1(4) . . ?
C75 C74 H74 120.0 . . ?
C78 C77 H77 120.3 . . ?
C76 C77 C78 119.4(4) . . ?
C76 C77 H77 120.3 . . ?
C77 C76 H76 119.9 . . ?
C75 C76 C77 120.1(3) . . ?
C75 C76 H76 119.9 . . ?
C89 C88 H88A 110.5 . . ?
C89 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C87 C88 C89 106.2(3) . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.7 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C86 C87 H87A 110.2 . . ?
C86 C87 H87B 110.2 . . ?
C88 C87 C86 107.7(3) . . ?
C88 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?

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 N2 C2 C1 1.5(2) . . . . ?
Ni1 N2 C2 C13 -178.9(2) . . . . ?
Ni1 N2 C3 C16 -85.9(2) . . . . ?
Ni1 N2 C3 C18 93.3(2) . . . . ?
Ni1 N1 C4 C53 -84.5(2) . . . . ?
Ni1 N1 C4 C55 94.6(2) . . . . ?
Ni1 N1 C1 C2 6.4(2) . . . . ?
Ni1 N1 C1 C11 -175.4(2) . . . . ?
N2 C2 C13 C14 4.2(5) . . . . ?
N2 C2 C13 C12 -176.2(2) . . . . ?
N2 C3 C18 C19 176.9(2) . . . . ?
N2 C3 C18 C48 -2.4(3) . . . . ?
N1 C4 C55 C85 -2.6(3) . . . . ?
N1 C4 C55 C56 178.34(19) . . . . ?
N1 C1 C2 N2 -5.7(3) . . . . ?
N1 C1 C2 C13 174.63(19) . . . . ?
N1 C1 C11 C12 -175.2(2) . . . . ?
N1 C1 C11 C10 5.6(5) . . . . ?
C53 C4 C55 C85 176.5(2) . . . . ?
C53 C4 C55 C56 -2.6(3) . . . . ?
C53 C58 C57 C56 -2.3(4) . . . . ?
C53 C58 C57 C72 176.5(2) . . . . ?
C53 C59 C60 C61 -47.2(3) . . . . ?
C53 C59 C60 C65 132.6(2) . . . . ?
C53 C59 C66 C71 -89.6(3) . . . . ?
C53 C59 C66 C67 88.9(3) . . . . ?
C4 N1 C1 C2 -175.21(18) . . . . ?
C4 N1 C1 C11 3.1(4) . . . . ?
C4 C53 C58 C57 2.3(3) . . . . ?
C4 C53 C59 C60 -76.4(3) . . . . ?
C4 C53 C59 C66 156.1(2) . . . . ?
C58 C53 C4 N1 179.25(19) . . . . ?
C58 C53 C4 C55 0.2(3) . . . . ?
C58 C53 C59 C60 100.0(2) . . . . ?
C58 C53 C59 C66 -27.5(3) . . . . ?
C58 C57 C72 C73 11.6(3) . . . . ?
C58 C57 C72 C79 -115.5(3) . . . . ?
C1 N1 C4 C53 97.5(2) . . . . ?
C1 N1 C4 C55 -83.5(3) . . . . ?
C1 C2 C13 C14 -176.2(3) . . . . ?
C1 C2 C13 C12 3.4(2) . . . . ?
C1 C11 C12 C13 -1.1(3) . . . . ?
C1 C11 C12 C7 179.4(2) . . . . ?
C1 C11 C10 C9 178.2(3) . . . . ?
C16 C21 C20 C19 -2.0(4) . . . . ?
C16 C21 C20 C35 176.6(2) . . . . ?
C16 C3 C18 C19 -3.9(3) . . . . ?
C16 C3 C18 C48 176.8(2) . . . . ?
C16 C22 C29 C34 112.0(3) . . . . ?
C16 C22 C29 C30 -66.0(3) . . . . ?
C85 C89 C88 C87 -36.2(5) . . . . ?
C85 C86 C87 C88 -5.9(6) . . . . ?
C2 N2 C3 C16 93.2(2) . . . . ?
C2 N2 C3 C18 -87.6(3) . . . . ?
C2 C1 C11 C12 3.1(2) . . . . ?
C2 C1 C11 C10 -176.1(3) . . . . ?
C2 C13 C14 C5 179.8(3) . . . . ?
C2 C13 C12 C11 -1.5(3) . . . . ?
C2 C13 C12 C7 178.0(2) . . . . ?
C21 C16 C3 N2 -178.1(2) . . . . ?
C21 C16 C3 C18 2.7(3) . . . . ?
C21 C16 C22 C23 92.5(3) . . . . ?
C21 C16 C22 C29 -36.6(3) . . . . ?
C3 N2 C2 C1 -177.74(18) . . . . ?
C3 N2 C2 C13 1.8(4) . . . . ?
C3 C16 C21 C20 0.3(4) . . . . ?
C3 C16 C22 C23 -86.2(2) . . . . ?
C3 C16 C22 C29 144.7(2) . . . . ?
C3 C18 C19 C20 2.2(4) . . . . ?
C3 C18 C48 C52 -124.2(3) . . . . ?
C3 C18 C48 C49 118.0(3) . . . . ?
C56 C57 C72 C73 -169.7(2) . . . . ?
C56 C57 C72 C79 63.2(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C20 C35 -177.9(2) . . . . ?
C18 C48 C52 C51 -167.2(3) . . . . ?
C18 C48 C49 C50 162.7(2) . . . . ?
C13 C14 C5 C6 1.1(4) . . . . ?
C57 C56 C55 C4 2.7(3) . . . . ?
C57 C56 C55 C85 -176.4(2) . . . . ?
C57 C72 C79 C84 -136.1(3) . . . . ?
C57 C72 C79 C80 45.6(3) . . . . ?
C19 C18 C48 C52 56.5(3) . . . . ?
C19 C18 C48 C49 -61.3(3) . . . . ?
C35 C36 C41 C40 -176.8(3) . . . . ?
C35 C36 C37 C38 177.4(3) . . . . ?
C35 C42 C47 C46 -179.2(3) . . . . ?
C35 C42 C43 C44 -177.3(4) . . . . ?
C59 C53 C4 N1 -4.2(3) . . . . ?
C59 C53 C4 C55 176.7(2) . . . . ?
C59 C53 C58 C57 -174.1(2) . . . . ?
C59 C60 C61 C62 179.2(2) . . . . ?
C59 C60 C65 C64 -177.9(2) . . . . ?
C59 C66 C71 C70 178.8(3) . . . . ?
C59 C66 C67 C68 -178.5(3) . . . . ?
C36 C35 C20 C21 144.9(2) . . . . ?
C36 C35 C20 C19 -36.6(3) . . . . ?
C36 C35 C42 C47 -67.7(3) . . . . ?
C36 C35 C42 C43 110.9(4) . . . . ?
C36 C41 C40 C39 -0.3(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C60 C59 C66 C71 144.9(2) . . . . ?
C60 C59 C66 C67 -36.6(3) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C60 C65 C64 C63 -2.1(4) . . . . ?
C55 C85 C89 C88 157.7(3) . . . . ?
C55 C85 C86 C87 -142.1(3) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C55 C56 C57 C72 -179.1(2) . . . . ?
C20 C35 C36 C41 97.5(3) . . . . ?
C20 C35 C36 C37 -79.8(3) . . . . ?
C20 C35 C42 C47 165.1(3) . . . . ?
C20 C35 C42 C43 -16.3(4) . . . . ?
C11 C1 C2 N2 175.58(19) . . . . ?
C11 C1 C2 C13 -4.1(2) . . . . ?
C11 C10 C9 C8 1.5(5) . . . . ?
C23 C22 C29 C34 -13.9(3) . . . . ?
C23 C22 C29 C30 168.1(2) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C23 C28 C27 C26 -0.9(5) . . . . ?
C22 C16 C21 C20 -178.4(2) . . . . ?
C22 C16 C3 N2 0.7(3) . . . . ?
C22 C16 C3 C18 -178.5(2) . . . . ?
C22 C23 C24 C25 -175.7(2) . . . . ?
C22 C23 C28 C27 176.7(2) . . . . ?
C22 C29 C34 C33 -174.1(3) . . . . ?
C22 C29 C30 C31 175.0(3) . . . . ?
C48 C18 C19 C20 -178.5(2) . . . . ?
C48 C52 C51 C50 29.3(4) . . . . ?
C48 C49 C50 C51 -21.0(4) . . . . ?
C66 C59 C60 C61 80.2(3) . . . . ?
C66 C59 C60 C65 -100.0(2) . . . . ?
C66 C71 C70 C69 -0.7(5) . . . . ?
C66 C67 C68 C69 0.3(6) . . . . ?
C14 C13 C12 C11 178.2(2) . . . . ?
C14 C13 C12 C7 -2.3(4) . . . . ?
C14 C5 C6 C7 -0.3(5) . . . . ?
C61 C60 C65 C64 1.9(4) . . . . ?
C42 C35 C36 C41 -30.8(3) . . . . ?
C42 C35 C36 C37 151.9(2) . . . . ?
C42 C35 C20 C21 -87.3(3) . . . . ?
C42 C35 C20 C19 91.3(3) . . . . ?
C42 C47 C46 C45 -2.9(6) . . . . ?
C42 C43 C44 C45 -4.2(9) . . . . ?
C29 C34 C33 C32 -2.6(5) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C73 C72 C79 C84 96.4(3) . . . . ?
C73 C72 C79 C80 -81.8(3) . . . . ?
C73 C78 C77 C76 0.6(5) . . . . ?
C73 C74 C75 C76 0.6(7) . . . . ?
C24 C23 C22 C16 129.5(2) . . . . ?
C24 C23 C22 C29 -105.2(2) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C34 C29 C30 C31 -3.1(5) . . . . ?
C34 C33 C32 C31 0.3(5) . . . . ?
C72 C73 C78 C77 177.3(3) . . . . ?
C72 C73 C74 C75 -177.9(4) . . . . ?
C72 C79 C84 C83 -177.5(3) . . . . ?
C72 C79 C80 C81 175.9(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C12 C13 C14 C5 0.2(4) . . . . ?
C12 C11 C10 C9 -0.9(4) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C12 C7 C6 C5 -1.7(4) . . . . ?
C65 C60 C61 C62 -0.6(4) . . . . ?
C65 C64 C63 C62 1.0(5) . . . . ?
C79 C84 C83 C82 1.6(5) . . . . ?
C79 C80 C81 C82 1.5(5) . . . . ?
C10 C11 C12 C13 178.3(2) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C64 C63 C62 C61 0.4(5) . . . . ?
C28 C23 C22 C16 -47.3(3) . . . . ?
C28 C23 C22 C29 78.0(3) . . . . ?
C28 C23 C24 C25 1.2(4) . . . . ?
C28 C27 C26 C25 0.7(5) . . . . ?
C89 C85 C55 C4 110.5(3) . . . . ?
C89 C85 C55 C56 -70.4(3) . . . . ?
C89 C85 C86 C87 -16.3(4) . . . . ?
C89 C88 C87 C86 26.4(6) . . . . ?
C71 C66 C67 C68 0.0(5) . . . . ?
C71 C70 C69 C68 1.0(6) . . . . ?
C84 C79 C80 C81 -2.4(4) . . . . ?
C84 C83 C82 C81 -2.5(5) . . . . ?
C8 C7 C12 C13 -176.8(2) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
C8 C7 C6 C5 178.1(3) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
C41 C40 C39 C38 -0.5(5) . . . . ?
C33 C32 C31 C30 0.5(6) . . . . ?
C30 C29 C34 C33 3.9(4) . . . . ?
C47 C42 C43 C44 1.4(7) . . . . ?
C47 C46 C45 C44 0.1(8) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
C67 C66 C71 C70 0.2(4) . . . . ?
C40 C39 C38 C37 1.1(6) . . . . ?
C80 C79 C84 C83 0.8(5) . . . . ?
C80 C81 C82 C83 0.9(5) . . . . ?
C52 C48 C49 C50 38.6(3) . . . . ?
C52 C51 C50 C49 -5.2(4) . . . . ?
C6 C7 C12 C13 3.0(4) . . . . ?
C6 C7 C12 C11 -177.5(2) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C86 C85 C55 C4 -129.2(3) . . . . ?
C86 C85 C55 C56 49.9(3) . . . . ?
C86 C85 C89 C88 31.5(3) . . . . ?
C70 C69 C68 C67 -0.8(6) . . . . ?
C78 C73 C72 C57 -85.5(3) . . . . ?
C78 C73 C72 C79 40.8(3) . . . . ?
C78 C73 C74 C75 0.4(5) . . . . ?
C78 C77 C76 C75 0.4(6) . . . . ?
C46 C45 C44 C43 3.4(9) . . . . ?
C49 C48 C52 C51 -41.9(3) . . . . ?
C43 C42 C47 C46 2.1(5) . . . . ?
C74 C73 C72 C57 92.8(3) . . . . ?
C74 C73 C72 C79 -140.9(3) . . . . ?
C74 C73 C78 C77 -1.0(5) . . . . ?
C77 C76 C75 C74 -1.0(7) . . . . ?

_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 0.273 0.170 0.910 184.7 39.1 '1 dichloromethane'
2 0.273 0.330 0.410 184.7 41.2 '1 dichloromethane'
3 0.727 0.670 0.590 184.7 38.2 '1 dichloromethane'
4 0.727 0.830 0.090 184.7 40.3 '1 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 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_mx11312c
_database_code_depnum_ccdc_archive 'CCDC 2326345'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_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         'C100 H100 Br2 N2 Ni'
_chemical_formula_sum            'C100 H100 Br2 N2 Ni'
_chemical_formula_weight         1548.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   28.8212(18)
_cell_length_b                   10.4943(4)
_cell_length_c                   30.215(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.380(8)
_cell_angle_gamma                90
_cell_volume                     8040.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12735
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      22.8650
_cell_measurement_theta_min      1.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1511
_diffrn_reflns_av_unetI/netI     0.1744
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.028
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  76.70   0.38   12.90    --  -10.70  45.00  90.00  465
  2  ω   -100.00  77.08   0.38   12.90    --  -10.70  45.00   0.00  466
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176858000
_diffrn_orient_matrix_UB_12      0.0497467000
_diffrn_orient_matrix_UB_13      0.0136502000
_diffrn_orient_matrix_UB_21      -0.0047783000
_diffrn_orient_matrix_UB_22      -0.0114137000
_diffrn_orient_matrix_UB_23      0.0206412000
_diffrn_orient_matrix_UB_31      0.0211884000
_diffrn_orient_matrix_UB_32      -0.0441972000
_diffrn_orient_matrix_UB_33      0.0100382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12572
_reflns_number_total             25703
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         22073
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.1353
_refine_ls_restrained_S_all      1.162
_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)+44.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.2861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C95-C106 = C106-C105 = C105-C104 = C97-C104 = C97-C96 = C96-C95
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C39 \\sim C35 \\sim C94 \\sim C38 \\sim C48 \\sim C19 \\sim C106 \\sim C105
\\sim C96 \\sim C95 \\sim C104 \\sim C97: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
Uanis(C39) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H93A)=Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=Sof(C96)=Sof(H96)=Sof(C95)=
 Sof(C104)=Sof(H104)=Sof(C97)=Sof(H97)=1-FVAR(1)
 Sof(H93)=Sof(C39)=Sof(C35)=Sof(H35)=Sof(C94)=Sof(H94)=Sof(C38)=Sof(H38)=
 Sof(C48)=Sof(H48)=Sof(C19)=Sof(H19)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C81(H81), C93(H93), C93(H93A), C54(H54), C68(H68), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C84(H84A,H84B), C5(H5A,H5B), C92(H92A,H92B), C6(H6A,H6B),
 C85(H85A,H85B), C83(H83A,H83B), C15(H15A,H15B), C14(H14A,H14B), C86(H86A,H86B),
  C13(H13A,H13B), C87(H87A,H87B), C11(H11A,H11B), C7(H7A,H7B), C91(H91A,H91B),
 C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C10(H10A,H10B), C88(H88A,H88B),
 C90(H90A,H90B), C89(H89A,H89B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C47(H47), C52(H52), C28(H28), C41(H41), C50(H50),
 C103(H103), C61(H61), C24(H24), C63(H63), C42(H42), C60(H60), C67(H67),
 C45(H45), C43(H43), C27(H27), C34(H34), C70(H70), C66(H66), C99(H99), C57(H57),
  C46(H46), C74(H74), C26(H26), C25(H25), C73(H73), C64(H64), C102(H102),
 C58(H58), C65(H65), C71(H71), C59(H59), C72(H72), C100(H100), C80(H80),
 C101(H101), C76(H76), C30(H30), C33(H33), C78(H78), C79(H79), C77(H77),
 C31(H31), C32(H32), C35(H35), C94(H94), C38(H38), C48(H48), C19(H19),
 C106(H106), C105(H105), C96(H96), C104(H104), C97(H97)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.81610(3) 0.19917(8) 0.38040(3) 0.0450(2) Uani 1 1 d . . . . .
Br2 Br 0.66126(3) 0.19298(8) 0.27714(3) 0.0467(2) Uani 1 1 d . . . . .
Ni1 Ni 0.74351(4) 0.28931(8) 0.31222(3) 0.0306(2) Uani 1 1 d . . . . .
N2 N 0.74075(19) 0.4782(5) 0.32266(17) 0.0216(11) Uani 1 1 d . . . . .
N1 N 0.75846(19) 0.3465(5) 0.25569(18) 0.0224(11) Uani 1 1 d . . . . .
C2 C 0.7515(2) 0.5413(6) 0.2924(2) 0.0205(12) Uani 1 1 d . . . . .
C22 C 0.6873(2) 0.7818(6) 0.4507(2) 0.0247(13) Uani 1 1 d . . . . .
H22 H 0.719302 0.833425 0.472580 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7281(2) 0.5504(6) 0.3565(2) 0.0221(13) Uani 1 1 d . . . . .
C37 C 0.7574(2) 0.6777(6) 0.2843(2) 0.0272(14) Uani 1 1 d . . . . .
C17 C 0.7521(2) 0.6535(6) 0.4344(2) 0.0228(13) Uani 1 1 d . . . . .
H17 H 0.777616 0.671875 0.468092 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7665(2) 0.2724(6) 0.2191(2) 0.0240(13) Uani 1 1 d . . . . .
C1 C 0.7593(2) 0.4673(6) 0.2536(2) 0.0222(13) Uani 1 1 d . . . . .
C20 C 0.6754(2) 0.5848(6) 0.3392(2) 0.0241(13) Uani 1 1 d . . . . .
C18 C 0.7676(2) 0.5837(6) 0.4051(2) 0.0230(13) Uani 1 1 d . . . . .
C81 C 0.6674(2) 0.2906(7) 0.1553(2) 0.0309(15) Uani 1 1 d . . . . .
H81 H 0.667754 0.332839 0.185148 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7012(2) 0.6985(6) 0.4173(2) 0.0235(13) Uani 1 1 d . . . . .
C23 C 0.6738(2) 0.7033(6) 0.4850(2) 0.0270(14) Uani 1 1 d . . . . .
C21 C 0.6634(2) 0.6610(7) 0.3699(2) 0.0279(14) Uani 1 1 d . . . . .
H21 H 0.628037 0.688253 0.358023 0.034 Uiso 1 1 calc R U . . .
C47 C 0.7568(3) 0.7895(7) 0.3075(3) 0.0330(16) Uani 1 1 d . . . . .
H47 H 0.751599 0.789285 0.336310 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7657(2) 0.6820(6) 0.2416(2) 0.0281(14) Uani 1 1 d . . . . .
C40 C 0.7668(2) 0.5609(6) 0.2218(2) 0.0271(14) Uani 1 1 d . . . . .
C93 C 0.6316(2) 0.5463(8) 0.2874(2) 0.0346(17) Uani 1 1 d . . . . .
H93 H 0.639332 0.458710 0.279588 0.042 Uiso 0.638(10) 1 calc R U P A 1
H93A H 0.646031 0.467015 0.280124 0.042 Uiso 0.362(10) 1 calc R U P A 2
C51 C 0.7849(3) 0.1458(7) 0.1480(2) 0.0293(15) Uani 1 1 d . . . . .
C52 C 0.7345(3) 0.1822(7) 0.1377(2) 0.0327(16) Uani 1 1 d . . . . .
H52 H 0.705865 0.161957 0.105714 0.039 Uiso 1 1 calc R U . . .
C53 C 0.7239(3) 0.2464(6) 0.1718(2) 0.0261(14) Uani 1 1 d . . . . .
C54 C 0.8250(2) 0.5452(7) 0.4254(2) 0.0262(14) Uani 1 1 d . . . . .
H54 H 0.825363 0.472972 0.403993 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6795(3) 0.7601(8) 0.5288(3) 0.0360(16) Uani 1 1 d . . . . .
H28 H 0.693065 0.844141 0.537306 0.043 Uiso 1 1 calc R U . . .
C82 C 0.6299(2) 0.1783(7) 0.1419(3) 0.0314(15) Uani 1 1 d . . . . .
H82A H 0.646589 0.111531 0.167920 0.038 Uiso 1 1 calc R U . . .
H82B H 0.624336 0.142081 0.109477 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7743(3) 0.5533(8) 0.1802(3) 0.0378(17) Uani 1 1 d . . . . .
H41 H 0.775174 0.473206 0.165973 0.045 Uiso 1 1 calc R U . . .
C50 C 0.8259(3) 0.1685(7) 0.1961(2) 0.0321(16) Uani 1 1 d . . . . .
H50 H 0.860403 0.139882 0.204593 0.039 Uiso 1 1 calc R U . . .
C69 C 0.8314(3) -0.0092(7) 0.1141(3) 0.0363(17) Uani 1 1 d . . . . .
C84 C 0.5326(3) 0.1159(7) 0.1087(3) 0.0351(16) Uani 1 1 d . . . . .
H84A H 0.545715 0.030215 0.122795 0.042 Uiso 1 1 calc R U . . .
H84B H 0.502108 0.135275 0.114136 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6435(3) 0.8740(7) 0.4195(3) 0.0346(17) Uani 1 1 d . . . . .
C5 C 0.8577(3) 0.6529(7) 0.4195(2) 0.0298(15) Uani 1 1 d . . . . .
H5A H 0.894604 0.622961 0.433284 0.036 Uiso 1 1 calc R U . . .
H5B H 0.844207 0.668833 0.383116 0.036 Uiso 1 1 calc R U . . .
C92 C 0.6484(3) 0.3916(7) 0.1132(3) 0.0348(16) Uani 1 1 d . . . . .
H92A H 0.613235 0.421752 0.106964 0.042 Uiso 1 1 calc R U . . .
H92B H 0.672708 0.465188 0.125964 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7731(3) 0.7955(7) 0.2221(3) 0.0360(16) Uani 1 1 d . . . . .
C49 C 0.8175(3) 0.2324(6) 0.2320(2) 0.0262(14) Uani 1 1 d . . . . .
C98 C 0.6266(3) 0.6355(9) 0.2461(3) 0.0411(19) Uani 1 1 d . . . . .
C56 C 0.9071(3) 0.1618(8) 0.3004(3) 0.0354(17) Uani 1 1 d . . . . .
C62 C 0.8835(3) 0.3980(7) 0.2848(3) 0.0326(16) Uani 1 1 d . . . . .
C68 C 0.7922(3) 0.0983(8) 0.1036(2) 0.0370(17) Uani 1 1 d . . . . .
H68 H 0.757117 0.063909 0.078452 0.044 Uiso 1 1 calc R U . . .
C103 C 0.6330(3) 0.7659(8) 0.2526(3) 0.043(2) Uani 1 1 d . . . . .
H103 H 0.640193 0.801986 0.284057 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9059(3) 0.0589(8) 0.3284(3) 0.0408(18) Uani 1 1 d . . . . .
H61 H 0.878208 0.052925 0.336852 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8581(3) 0.7789(7) 0.4447(3) 0.0384(17) Uani 1 1 d . . . . .
H6A H 0.864023 0.761551 0.479207 0.046 Uiso 1 1 calc R U . . .
H6B H 0.823075 0.819647 0.425813 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6552(3) 0.5801(8) 0.4746(3) 0.0454(19) Uani 1 1 d . . . . .
H24 H 0.652020 0.538736 0.445349 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8640(2) 0.2604(7) 0.2837(2) 0.0272(14) Uani 1 1 d . . . . .
H55 H 0.850025 0.257162 0.308257 0.033 Uiso 1 1 calc R U . . .
C63 C 0.8917(3) 0.4773(8) 0.3246(3) 0.0380(17) Uani 1 1 d . . . . .
H63 H 0.886332 0.446546 0.351382 0.046 Uiso 1 1 calc R U . . .
C85 C 0.5139(3) 0.1120(7) 0.0529(3) 0.0366(17) Uani 1 1 d . . . . .
H85A H 0.489988 0.038177 0.038249 0.044 Uiso 1 1 calc R U . . .
H85B H 0.544639 0.099088 0.047165 0.044 Uiso 1 1 calc R U . . .
C83 C 0.5759(3) 0.2127(8) 0.1376(3) 0.0367(17) Uani 1 1 d . . . . .
H83A H 0.579995 0.221661 0.171834 0.044 Uiso 1 1 calc R U . . .
H83B H 0.564759 0.296498 0.120684 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8491(2) 0.4947(7) 0.4791(3) 0.0327(16) Uani 1 1 d . . . . .
H15A H 0.822302 0.442994 0.482680 0.039 Uiso 1 1 calc R U . . .
H15B H 0.858148 0.567862 0.502482 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7806(3) 0.6671(8) 0.1593(3) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.784983 0.662835 0.130161 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8984(3) 0.4136(8) 0.4946(3) 0.0415(18) Uani 1 1 d . . . . .
H14A H 0.887505 0.324952 0.483224 0.050 Uiso 1 1 calc R U . . .
H14B H 0.917595 0.445953 0.477016 0.050 Uiso 1 1 calc R U . . .
C60 C 0.9438(3) -0.0353(8) 0.3443(3) 0.053(2) Uani 1 1 d . . . . .
H60 H 0.942405 -0.104540 0.363895 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8913(3) 0.4472(8) 0.2461(3) 0.045(2) Uani 1 1 d . . . . .
H67 H 0.885285 0.394516 0.218349 0.054 Uiso 1 1 calc R U . . .
C45 C 0.7717(3) 0.9085(8) 0.2466(3) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.776100 0.988285 0.234190 0.058 Uiso 1 1 calc R U . . .
C43 C 0.7806(3) 0.7824(8) 0.1791(3) 0.046(2) Uani 1 1 d . . . . .
H43 H 0.785686 0.856607 0.163918 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6650(3) 0.6926(10) 0.5604(3) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.668237 0.731911 0.590065 0.066 Uiso 1 1 calc R U . . .
C86 C 0.4848(3) 0.2341(8) 0.0256(3) 0.0432(19) Uani 1 1 d . . . . .
H86A H 0.448918 0.233194 0.022356 0.052 Uiso 1 1 calc R U . . .
H86B H 0.503666 0.308723 0.046484 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9360(4) 0.4128(10) 0.5511(3) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.916041 0.386265 0.568648 0.073 Uiso 1 1 calc R U . . .
H13B H 0.963593 0.347847 0.558231 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5914(3) 0.8505(10) 0.4059(3) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.582343 0.775257 0.417511 0.064 Uiso 1 1 calc R U . . .
C70 C 0.8126(3) -0.1201(8) 0.0847(3) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.776407 -0.125257 0.060492 0.056 Uiso 1 1 calc R U . . .
C87 C 0.4802(3) 0.2499(8) -0.0264(3) 0.0420(18) Uani 1 1 d . . . . .
H87A H 0.464928 0.170893 -0.045872 0.050 Uiso 1 1 calc R U . . .
H87B H 0.455253 0.320231 -0.043956 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9989(3) 0.5877(10) 0.5532(3) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.980982 0.578526 0.516180 0.072 Uiso 1 1 calc R U . . .
H11B H 1.031001 0.533920 0.567063 0.072 Uiso 1 1 calc R U . . .
C66 C 0.9076(3) 0.5713(9) 0.2475(4) 0.054(2) Uani 1 1 d . . . . .
H66 H 0.913151 0.603504 0.221056 0.065 Uiso 1 1 calc R U . . .
C99 C 0.6149(3) 0.5884(10) 0.1992(3) 0.057(3) Uani 1 1 d . . . . .
H99 H 0.609174 0.499577 0.192850 0.068 Uiso 1 1 calc R U . . .
C57 C 0.9479(3) 0.1668(9) 0.2888(3) 0.052(2) Uani 1 1 d . . . . .
H57 H 0.950398 0.236435 0.269873 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7643(3) 0.9053(8) 0.2876(3) 0.046(2) Uani 1 1 d . . . . .
H46 H 0.763990 0.983208 0.303530 0.055 Uiso 1 1 calc R U . . .
C74 C 0.8841(3) -0.0078(10) 0.1488(3) 0.058(2) Uani 1 1 d . . . . .
H74 H 0.898923 0.066087 0.168717 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9004(3) 0.8718(9) 0.4475(4) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.895511 0.885108 0.413120 0.067 Uiso 1 1 calc R U . . .
H7B H 0.895073 0.954911 0.459896 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6464(4) 0.5719(10) 0.5491(4) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.637084 0.526451 0.570895 0.075 Uiso 1 1 calc R U . . .
C91 C 0.6441(4) 0.3514(9) 0.0626(3) 0.061(3) Uani 1 1 d . . . . .
H91A H 0.679925 0.350554 0.065712 0.073 Uiso 1 1 calc R U . . .
H91B H 0.630134 0.263452 0.054847 0.073 Uiso 1 1 calc R U . . .
C75 C 0.8038(3) 0.2083(9) 0.0777(3) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.6411(4) 0.5163(9) 0.5065(4) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.627497 0.432137 0.498409 0.072 Uiso 1 1 calc R U . . .
C73 C 0.9159(4) -0.1128(12) 0.1551(4) 0.070(3) Uani 1 1 d . . . . .
H73 H 0.952033 -0.110849 0.179787 0.083 Uiso 1 1 calc R U . . .
C64 C 0.9078(4) 0.6011(9) 0.3249(4) 0.059(2) Uani 1 1 d . . . . .
H64 H 0.913440 0.655170 0.352227 0.070 Uiso 1 1 calc R U . . .
C102 C 0.6293(4) 0.8451(10) 0.2146(3) 0.059(3) Uani 1 1 d . . . . .
H102 H 0.634833 0.934105 0.220327 0.070 Uiso 1 1 calc R U . . .
C58 C 0.9855(3) 0.0701(10) 0.3046(4) 0.065(3) Uani 1 1 d . . . . .
H58 H 1.013247 0.074160 0.296034 0.078 Uiso 1 1 calc R U . . .
C8 C 0.9569(3) 0.8287(10) 0.4812(4) 0.070(3) Uani 1 1 d . . . . .
H8A H 0.981212 0.888479 0.477146 0.084 Uiso 1 1 calc R U . . .
H8B H 0.961948 0.743487 0.470094 0.084 Uiso 1 1 calc R U . . .
C65 C 0.9156(4) 0.6478(9) 0.2870(4) 0.059(2) Uani 1 1 d . . . . .
H65 H 0.926757 0.733475 0.288104 0.071 Uiso 1 1 calc R U . . .
C71 C 0.8448(4) -0.2198(9) 0.0900(4) 0.059(2) Uani 1 1 d . . . . .
H71 H 0.830908 -0.290520 0.067920 0.071 Uiso 1 1 calc R U . . .
C59 C 0.9833(3) -0.0282(10) 0.3316(4) 0.064(3) Uani 1 1 d . . . . .
H59 H 1.009274 -0.093286 0.342004 0.076 Uiso 1 1 calc R U . . .
C72 C 0.8952(5) -0.2218(10) 0.1253(4) 0.068(3) Uani 1 1 d . . . . .
H72 H 0.916521 -0.294896 0.130051 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9717(4) 0.8220(11) 0.5369(4) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.982994 0.907604 0.552008 0.092 Uiso 1 1 calc R U . . .
H9B H 0.939977 0.798197 0.539803 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9626(3) 0.5385(12) 0.5728(3) 0.070(3) Uani 1 1 d . . . . .
H12A H 0.983248 0.529494 0.609759 0.084 Uiso 1 1 calc R U . . .
H12B H 0.934946 0.603230 0.565675 0.084 Uiso 1 1 calc R U . . .
C100 C 0.6115(5) 0.6677(11) 0.1615(3) 0.086(4) Uani 1 1 d . . . . .
H100 H 0.604724 0.632246 0.130073 0.103 Uiso 1 1 calc R U . . .
C80 C 0.7758(4) 0.2194(9) 0.0263(3) 0.060(2) Uani 1 1 d . . . . .
H80 H 0.748047 0.161164 0.007527 0.072 Uiso 1 1 calc R U . . .
C10 C 1.0155(4) 0.7269(12) 0.5666(4) 0.083(4) Uani 1 1 d . . . . .
H10A H 1.027552 0.739552 0.602968 0.099 Uiso 1 1 calc R U . . .
H10B H 1.045694 0.744759 0.560557 0.099 Uiso 1 1 calc R U . . .
C88 C 0.5315(4) 0.2774(10) -0.0262(4) 0.067(3) Uani 1 1 d . . . . .
H88A H 0.525754 0.278879 -0.061225 0.081 Uiso 1 1 calc R U . . .
H88B H 0.557168 0.208994 -0.007861 0.081 Uiso 1 1 calc R U . . .
C101 C 0.6175(4) 0.7952(10) 0.1683(3) 0.077(4) Uani 1 1 d . . . . .
H101 H 0.613701 0.849346 0.141600 0.092 Uiso 1 1 calc R U . . .
C90 C 0.6093(5) 0.4371(10) 0.0193(4) 0.075(3) Uani 1 1 d . . . . .
H90A H 0.617031 0.526930 0.030381 0.089 Uiso 1 1 calc R U . . .
H90B H 0.618043 0.424809 -0.008411 0.089 Uiso 1 1 calc R U . . .
C89 C 0.5552(5) 0.4149(10) 0.0007(5) 0.078(3) Uani 1 1 d . . . . .
H89A H 0.535732 0.482794 -0.023883 0.093 Uiso 1 1 calc R U . . .
H89B H 0.547351 0.424494 0.029088 0.093 Uiso 1 1 calc R U . . .
C76 C 0.8424(5) 0.2981(11) 0.1022(4) 0.078(3) Uani 1 1 d . . . . .
H76 H 0.862541 0.293207 0.137761 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6552(5) 0.9823(11) 0.4020(5) 0.085(4) Uani 1 1 d . . . . .
H30 H 0.690850 1.001177 0.411017 0.103 Uiso 1 1 calc R U . . .
C33 C 0.5522(5) 0.9340(15) 0.3757(4) 0.096(5) Uani 1 1 d . . . . .
H33 H 0.516483 0.915447 0.366579 0.115 Uiso 1 1 calc R U . . .
C78 C 0.8255(8) 0.4042(14) 0.0267(6) 0.114(6) Uani 1 1 d . . . . .
H78 H 0.832189 0.471080 0.009329 0.137 Uiso 1 1 calc R U . . .
C79 C 0.7876(7) 0.3157(14) 0.0012(5) 0.100(5) Uani 1 1 d . . . . .
H79 H 0.768759 0.319302 -0.034445 0.120 Uiso 1 1 calc R U . . .
C77 C 0.8536(6) 0.3948(12) 0.0778(6) 0.105(5) Uani 1 1 d . . . . .
H77 H 0.880634 0.454639 0.096519 0.126 Uiso 1 1 calc R U . . .
C31 C 0.6149(7) 1.0663(14) 0.3706(6) 0.129(7) Uani 1 1 d . . . . .
H31 H 0.623067 1.140093 0.357401 0.155 Uiso 1 1 calc R U . . .
C32 C 0.5641(7) 1.0414(17) 0.3592(5) 0.139(8) Uani 1 1 d . . . . .
H32 H 0.537025 1.100107 0.339420 0.166 Uiso 1 1 calc R U . . .
C39 C 0.5774(5) 0.5451(13) 0.2851(5) 0.028(2) Uani 0.638(10) 1 d . U P A 1
C35 C 0.4825(7) 0.5196(18) 0.2860(6) 0.056(3) Uani 0.638(10) 1 d . U P A 1
H35 H 0.449812 0.509212 0.286083 0.067 Uiso 0.638(10) 1 calc R U P A 1
C94 C 0.5430(5) 0.6471(13) 0.2720(4) 0.039(3) Uani 0.638(10) 1 d . U P A 1
H94 H 0.552127 0.724974 0.262044 0.047 Uiso 0.638(10) 1 calc R U P A 1
C38 C 0.5644(6) 0.4349(15) 0.2989(6) 0.049(3) Uani 0.638(10) 1 d . U P A 1
H38 H 0.587874 0.364414 0.309182 0.058 Uiso 0.638(10) 1 calc R U P A 1
C48 C 0.4954(5) 0.6381(15) 0.2731(5) 0.050(3) Uani 0.638(10) 1 d . U P A 1
H48 H 0.472484 0.709258 0.265461 0.060 Uiso 0.638(10) 1 calc R U P A 1
C19 C 0.5143(6) 0.4261(16) 0.2977(6) 0.060(3) Uani 0.638(10) 1 d . U P A 1
H19 H 0.504351 0.346969 0.305963 0.071 Uiso 0.638(10) 1 calc R U P A 1
C106 C 0.5879(8) 0.400(2) 0.3288(9) 0.042(4) Uani 0.362(10) 1 d D U P A 2
H106 H 0.619729 0.353454 0.346565 0.050 Uiso 0.362(10) 1 calc R U P A 2
C105 C 0.5451(7) 0.374(2) 0.3368(9) 0.052(5) Uani 0.362(10) 1 d D U P A 2
H105 H 0.547981 0.312394 0.361012 0.063 Uiso 0.362(10) 1 calc R U P A 2
C96 C 0.5359(7) 0.555(2) 0.2686(8) 0.046(4) Uani 0.362(10) 1 d D U P A 2
H96 H 0.533179 0.617172 0.244681 0.055 Uiso 0.362(10) 1 calc R U P A 2
C95 C 0.5840(8) 0.494(2) 0.2949(8) 0.034(5) Uani 0.362(10) 1 d D U P A 2
C104 C 0.4984(9) 0.440(2) 0.3091(9) 0.058(5) Uani 0.362(10) 1 d D U P A 2
H104 H 0.469379 0.419096 0.314494 0.070 Uiso 0.362(10) 1 calc R U P A 2
C97 C 0.4911(10) 0.533(3) 0.2738(11) 0.060(5) Uani 0.362(10) 1 d D U P A 2
H97 H 0.458844 0.577826 0.255138 0.072 Uiso 0.362(10) 1 calc R U 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 2.3278(12) . ?
Br2 Ni1 2.3187(11) . ?
Ni1 N2 2.015(5) . ?
Ni1 N1 2.040(5) . ?
N2 C2 1.281(8) . ?
N2 C3 1.453(7) . ?
N1 C4 1.456(7) . ?
N1 C1 1.270(8) . ?
C2 C37 1.475(9) . ?
C2 C1 1.509(8) . ?
C22 H22 1.0000 . ?
C22 C16 1.526(8) . ?
C22 C23 1.512(9) . ?
C22 C29 1.514(9) . ?
C3 C20 1.398(9) . ?
C3 C18 1.409(8) . ?
C37 C47 1.371(9) . ?
C37 C36 1.421(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(8) . ?
C17 C16 1.386(9) . ?
C4 C53 1.399(9) . ?
C4 C49 1.395(9) . ?
C1 C40 1.460(9) . ?
C20 C21 1.387(9) . ?
C20 C93 1.525(9) . ?
C18 C54 1.520(8) . ?
C81 H81 1.0000 . ?
C81 C53 1.531(9) . ?
C81 C82 1.518(10) . ?
C81 C92 1.542(10) . ?
C16 C21 1.381(9) . ?
C23 C28 1.387(9) . ?
C23 C24 1.378(10) . ?
C21 H21 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.417(11) . ?
C36 C40 1.411(9) . ?
C36 C44 1.389(9) . ?
C40 C41 1.376(9) . ?
C93 H93 1.0000 . ?
C93 H93A 1.0000 . ?
C93 C98 1.511(11) . ?
C93 C39 1.532(13) . ?
C93 C95 1.59(2) . ?
C51 C52 1.387(9) . ?
C51 C50 1.391(9) . ?
C51 C68 1.535(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(9) . ?
C54 H54 1.0000 . ?
C54 C5 1.537(9) . ?
C54 C15 1.525(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.403(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.541(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.392(9) . ?
C69 C68 1.520(10) . ?
C69 C70 1.407(11) . ?
C69 C74 1.375(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.505(10) . ?
C84 C83 1.522(10) . ?
C29 C34 1.377(11) . ?
C29 C30 1.362(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.535(11) . ?
C44 C45 1.408(11) . ?
C44 C43 1.421(10) . ?
C49 C55 1.526(9) . ?
C98 C103 1.383(12) . ?
C98 C99 1.383(10) . ?
C56 C61 1.381(11) . ?
C56 C55 1.508(10) . ?
C56 C57 1.381(10) . ?
C62 C55 1.544(10) . ?
C62 C63 1.386(10) . ?
C62 C67 1.391(10) . ?
C68 H68 1.0000 . ?
C68 C75 1.520(11) . ?
C103 H103 0.9500 . ?
C103 C102 1.380(12) . ?
C61 H61 0.9500 . ?
C61 C60 1.379(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(11) . ?
C55 H55 1.0000 . ?
C63 H63 0.9500 . ?
C63 C64 1.378(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.539(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.528(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.350(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.527(11) . ?
C60 H60 0.9500 . ?
C60 C59 1.365(13) . ?
C67 H67 0.9500 . ?
C67 C66 1.379(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.355(11) . ?
C43 H43 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.354(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.522(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.510(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.377(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.356(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.505(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(13) . ?
C11 C10 1.531(14) . ?
C66 H66 0.9500 . ?
C66 C65 1.363(12) . ?
C99 H99 0.9500 . ?
C99 C100 1.375(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(13) . ?
C46 H46 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.388(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(13) . ?
C26 H26 0.9500 . ?
C26 C25 1.353(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.511(13) . ?
C75 C80 1.375(12) . ?
C75 C76 1.375(14) . ?
C25 H25 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.401(15) . ?
C64 H64 0.9500 . ?
C64 C65 1.359(12) . ?
C102 H102 0.9500 . ?
C102 C101 1.375(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.336(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(14) . ?
C65 H65 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.333(14) . ?
C59 H59 0.9500 . ?
C72 H72 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C100 H100 0.9500 . ?
C100 C101 1.352(16) . ?
C80 H80 0.9500 . ?
C80 C79 1.398(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.639(15) . ?
C101 H101 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.402(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C76 H76 0.9500 . ?
C76 C77 1.377(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.34(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.36(2) . ?
C78 C77 1.36(2) . ?
C79 H79 0.9500 . ?
C77 H77 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9500 . ?
C39 C94 1.382(18) . ?
C39 C38 1.341(19) . ?
C35 H35 0.9500 . ?
C35 C48 1.40(2) . ?
C35 C19 1.27(2) . ?
C94 H94 0.9500 . ?
C94 C48 1.393(17) . ?
C38 H38 0.9500 . ?
C38 C19 1.43(2) . ?
C48 H48 0.9500 . ?
C19 H19 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.391(10) . ?
C106 C95 1.387(10) . ?
C105 H105 0.9500 . ?
C105 C104 1.384(10) . ?
C96 H96 0.9500 . ?
C96 C95 1.384(10) . ?
C96 C97 1.391(10) . ?
C104 H104 0.9500 . ?
C104 C97 1.391(10) . ?
C97 H97 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
Br2 Ni1 Br1 121.39(5) . . ?
N2 Ni1 Br1 110.31(14) . . ?
N2 Ni1 Br2 113.12(14) . . ?
N2 Ni1 N1 83.2(2) . . ?
N1 Ni1 Br1 113.70(15) . . ?
N1 Ni1 Br2 108.81(14) . . ?
C2 N2 Ni1 110.9(4) . . ?
C2 N2 C3 117.4(5) . . ?
C3 N2 Ni1 131.7(4) . . ?
C4 N1 Ni1 130.6(4) . . ?
C1 N1 Ni1 110.6(4) . . ?
C1 N1 C4 118.8(5) . . ?
N2 C2 C37 134.9(6) . . ?
N2 C2 C1 117.7(5) . . ?
C37 C2 C1 107.4(5) . . ?
C16 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C16 112.1(5) . . ?
C23 C22 C29 111.4(5) . . ?
C29 C22 H22 107.4 . . ?
C29 C22 C16 111.0(5) . . ?
C20 C3 N2 117.6(5) . . ?
C20 C3 C18 121.5(5) . . ?
C18 C3 N2 120.9(5) . . ?
C47 C37 C2 135.7(6) . . ?
C47 C37 C36 119.0(6) . . ?
C36 C37 C2 105.3(5) . . ?
C18 C17 H17 118.3 . . ?
C18 C17 C16 123.4(5) . . ?
C16 C17 H17 118.3 . . ?
C53 C4 N1 120.1(5) . . ?
C49 C4 N1 118.4(5) . . ?
C49 C4 C53 121.5(5) . . ?
N1 C1 C2 117.5(5) . . ?
N1 C1 C40 135.8(6) . . ?
C40 C1 C2 106.7(5) . . ?
C3 C20 C93 122.5(5) . . ?
C21 C20 C3 118.0(6) . . ?
C21 C20 C93 119.5(6) . . ?
C3 C18 C54 122.7(5) . . ?
C17 C18 C3 116.9(5) . . ?
C17 C18 C54 120.4(5) . . ?
C53 C81 H81 106.6 . . ?
C53 C81 C92 112.5(6) . . ?
C82 C81 H81 106.6 . . ?
C82 C81 C53 111.3(6) . . ?
C82 C81 C92 112.6(5) . . ?
C92 C81 H81 106.6 . . ?
C17 C16 C22 120.8(5) . . ?
C21 C16 C22 121.6(5) . . ?
C21 C16 C17 117.6(5) . . ?
C28 C23 C22 117.9(6) . . ?
C24 C23 C22 123.6(6) . . ?
C24 C23 C28 118.5(7) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 C20 122.2(6) . . ?
C16 C21 H21 118.9 . . ?
C37 C47 H47 120.8 . . ?
C37 C47 C46 118.4(6) . . ?
C46 C47 H47 120.8 . . ?
C40 C36 C37 113.8(6) . . ?
C44 C36 C37 122.6(6) . . ?
C44 C36 C40 123.6(6) . . ?
C36 C40 C1 106.7(5) . . ?
C41 C40 C1 134.4(6) . . ?
C41 C40 C36 118.9(6) . . ?
C20 C93 H93 108.6 . . ?
C20 C93 H93A 102.7 . . ?
C20 C93 C39 112.1(6) . . ?
C20 C93 C95 107.1(9) . . ?
C98 C93 C20 113.0(6) . . ?
C98 C93 H93 108.6 . . ?
C98 C93 H93A 102.7 . . ?
C98 C93 C39 105.9(7) . . ?
C98 C93 C95 125.5(8) . . ?
C39 C93 H93 108.6 . . ?
C95 C93 H93A 102.7 . . ?
C52 C51 C50 117.8(6) . . ?
C52 C51 C68 117.3(6) . . ?
C50 C51 C68 124.5(6) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 123.2(6) . . ?
C53 C52 H52 118.4 . . ?
C4 C53 C81 123.7(5) . . ?
C52 C53 C4 117.4(6) . . ?
C52 C53 C81 118.9(5) . . ?
C18 C54 H54 106.6 . . ?
C18 C54 C5 111.7(6) . . ?
C18 C54 C15 112.2(5) . . ?
C5 C54 H54 106.6 . . ?
C15 C54 H54 106.6 . . ?
C15 C54 C5 112.6(5) . . ?
C23 C28 H28 120.2 . . ?
C23 C28 C27 119.6(8) . . ?
C27 C28 H28 120.2 . . ?
C81 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
C81 C82 C83 113.7(6) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.8 . . ?
C83 C82 H82B 108.8 . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.1(7) . . ?
C42 C41 H41 120.9 . . ?
C51 C50 H50 119.3 . . ?
C51 C50 C49 121.4(6) . . ?
C49 C50 H50 119.3 . . ?
C70 C69 C68 117.3(7) . . ?
C74 C69 C68 126.4(8) . . ?
C74 C69 C70 116.3(8) . . ?
H84A C84 H84B 107.5 . . ?
C85 C84 H84A 108.6 . . ?
C85 C84 H84B 108.6 . . ?
C85 C84 C83 114.8(6) . . ?
C83 C84 H84A 108.6 . . ?
C83 C84 H84B 108.6 . . ?
C34 C29 C22 122.7(7) . . ?
C30 C29 C22 119.2(7) . . ?
C30 C29 C34 118.0(8) . . ?
C54 C5 H5A 108.3 . . ?
C54 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 C54 116.0(5) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C81 C92 H92A 107.9 . . ?
C81 C92 H92B 107.9 . . ?
H92A C92 H92B 107.2 . . ?
C91 C92 C81 117.5(6) . . ?
C91 C92 H92A 107.9 . . ?
C91 C92 H92B 107.9 . . ?
C36 C44 C45 116.8(6) . . ?
C36 C44 C43 115.1(7) . . ?
C45 C44 C43 128.1(7) . . ?
C4 C49 C55 121.6(5) . . ?
C50 C49 C4 118.6(6) . . ?
C50 C49 C55 119.8(6) . . ?
C103 C98 C93 122.8(6) . . ?
C103 C98 C99 116.8(8) . . ?
C99 C98 C93 120.4(8) . . ?
C61 C56 C55 119.1(6) . . ?
C61 C56 C57 117.2(7) . . ?
C57 C56 C55 123.7(8) . . ?
C63 C62 C55 119.5(6) . . ?
C63 C62 C67 118.5(7) . . ?
C67 C62 C55 122.0(6) . . ?
C51 C68 H68 105.8 . . ?
C69 C68 C51 117.2(6) . . ?
C69 C68 H68 105.8 . . ?
C75 C68 C51 111.0(6) . . ?
C75 C68 C69 110.3(6) . . ?
C75 C68 H68 105.8 . . ?
C98 C103 H103 119.2 . . ?
C102 C103 C98 121.7(8) . . ?
C102 C103 H103 119.2 . . ?
C56 C61 H61 119.0 . . ?
C60 C61 C56 121.9(8) . . ?
C60 C61 H61 119.0 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.3(6) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(8) . . ?
C25 C24 H24 119.8 . . ?
C49 C55 C62 109.7(6) . . ?
C49 C55 H55 106.6 . . ?
C56 C55 C49 113.2(5) . . ?
C56 C55 C62 113.7(5) . . ?
C56 C55 H55 106.6 . . ?
C62 C55 H55 106.6 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(7) . . ?
C64 C63 H63 120.3 . . ?
C84 C85 H85A 109.0 . . ?
C84 C85 H85B 109.0 . . ?
C84 C85 C86 113.0(6) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C82 C83 H83A 108.7 . . ?
C82 C83 H83B 108.7 . . ?
C84 C83 C82 114.3(6) . . ?
C84 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C54 C15 H15A 108.8 . . ?
C54 C15 H15B 108.8 . . ?
C54 C15 C14 113.9(6) . . ?
H15A C15 H15B 107.7 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.6(7) . . ?
C43 C42 H42 118.7 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 C15 114.0(6) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C61 C60 H60 120.3 . . ?
C59 C60 C61 119.3(9) . . ?
C59 C60 H60 120.3 . . ?
C62 C67 H67 119.6 . . ?
C66 C67 C62 120.9(7) . . ?
C66 C67 H67 119.6 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(7) . . ?
C46 C45 H45 119.5 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.5(7) . . ?
C42 C43 H43 119.2 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(8) . . ?
C26 C27 H27 119.7 . . ?
C85 C86 H86A 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C87 C86 C85 113.6(6) . . ?
C87 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C12 C13 C14 115.1(8) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.3(10) . . ?
C33 C34 H34 119.4 . . ?
C69 C70 H70 119.1 . . ?
C71 C70 C69 121.9(9) . . ?
C71 C70 H70 119.1 . . ?
C86 C87 H87A 108.6 . . ?
C86 C87 H87B 108.6 . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 C86 114.5(7) . . ?
C88 C87 H87A 108.6 . . ?
C88 C87 H87B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C12 C11 C10 114.1(8) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C67 C66 H66 120.1 . . ?
C65 C66 C67 119.8(8) . . ?
C65 C66 H66 120.1 . . ?
C98 C99 H99 119.4 . . ?
C100 C99 C98 121.2(9) . . ?
C100 C99 H99 119.4 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(9) . . ?
C58 C57 H57 119.9 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 122.1(7) . . ?
C45 C46 H46 119.0 . . ?
C69 C74 H74 119.5 . . ?
C69 C74 C73 121.0(9) . . ?
C73 C74 H74 119.5 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.8(8) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.7(8) . . ?
C25 C26 H26 120.1 . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C90 C91 C92 113.9(8) . . ?
C90 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
C80 C75 C68 119.5(9) . . ?
C80 C75 C76 116.1(9) . . ?
C76 C75 C68 124.3(8) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(9) . . ?
C26 C25 H25 119.5 . . ?
C74 C73 H73 119.7 . . ?
C74 C73 C72 120.5(9) . . ?
C72 C73 H73 119.7 . . ?
C63 C64 H64 119.2 . . ?
C65 C64 C63 121.6(8) . . ?
C65 C64 H64 119.2 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 C103 120.1(10) . . ?
C101 C102 H102 120.0 . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.1(9) . . ?
C59 C58 H58 119.4 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 C9 113.5(8) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C66 C65 H65 120.1 . . ?
C64 C65 C66 119.8(9) . . ?
C64 C65 H65 120.1 . . ?
C70 C71 H71 119.0 . . ?
C72 C71 C70 122.1(10) . . ?
C72 C71 H71 119.0 . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.2(9) . . ?
C58 C59 H59 119.9 . . ?
C73 C72 H72 121.0 . . ?
C71 C72 C73 118.1(9) . . ?
C71 C72 H72 121.0 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.5(8) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C13 C12 C11 115.5(7) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.3(8) . . ?
C101 C100 H100 119.3 . . ?
C75 C80 H80 119.7 . . ?
C75 C80 C79 120.6(11) . . ?
C79 C80 H80 119.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 C11 113.8(7) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C87 C88 C89 110.4(8) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C102 C101 H101 120.6 . . ?
C100 C101 C102 118.9(9) . . ?
C100 C101 H101 120.6 . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
C89 C90 C91 113.7(10) . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
C88 C89 H89A 107.8 . . ?
C88 C89 H89B 107.8 . . ?
C90 C89 C88 117.9(9) . . ?
C90 C89 H89A 107.8 . . ?
C90 C89 H89B 107.8 . . ?
H89A C89 H89B 107.2 . . ?
C75 C76 H76 118.2 . . ?
C75 C76 C77 123.5(11) . . ?
C77 C76 H76 118.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(11) . . ?
C31 C30 H30 119.8 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(12) . . ?
C32 C33 H33 119.8 . . ?
C79 C78 H78 120.8 . . ?
C79 C78 C77 118.5(13) . . ?
C77 C78 H78 120.8 . . ?
C80 C79 H79 119.2 . . ?
C78 C79 C80 121.6(12) . . ?
C78 C79 H79 119.2 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(14) . . ?
C78 C77 H77 120.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(11) . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.2(10) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C94 C39 C93 125.7(11) . . ?
C38 C39 C93 115.0(11) . . ?
C38 C39 C94 119.3(11) . . ?
C48 C35 H35 119.7 . . ?
C19 C35 H35 119.7 . . ?
C19 C35 C48 120.6(15) . . ?
C39 C94 H94 119.3 . . ?
C39 C94 C48 121.3(12) . . ?
C48 C94 H94 119.3 . . ?
C39 C38 H38 120.8 . . ?
C39 C38 C19 118.4(13) . . ?
C19 C38 H38 120.8 . . ?
C35 C48 H48 121.3 . . ?
C94 C48 C35 117.4(14) . . ?
C94 C48 H48 121.3 . . ?
C35 C19 C38 122.8(16) . . ?
C35 C19 H19 118.6 . . ?
C38 C19 H19 118.6 . . ?
C105 C106 H106 119.9 . . ?
C95 C106 H106 119.9 . . ?
C95 C106 C105 120(2) . . ?
C106 C105 H105 120.5 . . ?
C104 C105 C106 119(2) . . ?
C104 C105 H105 120.5 . . ?
C95 C96 H96 116.9 . . ?
C95 C96 C97 126(2) . . ?
C97 C96 H96 116.9 . . ?
C106 C95 C93 125.4(15) . . ?
C96 C95 C93 117.1(17) . . ?
C96 C95 C106 117(2) . . ?
C105 C104 H104 117.8 . . ?
C105 C104 C97 124(3) . . ?
C97 C104 H104 117.8 . . ?
C96 C97 H97 123.5 . . ?
C104 C97 C96 113(2) . . ?
C104 C97 H97 123.5 . . ?

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 N2 C2 C37 -177.2(6) . . . . ?
Ni1 N2 C2 C1 4.9(6) . . . . ?
Ni1 N2 C3 C20 -90.3(7) . . . . ?
Ni1 N2 C3 C18 89.3(7) . . . . ?
Ni1 N1 C4 C53 93.5(7) . . . . ?
Ni1 N1 C4 C49 -88.6(7) . . . . ?
Ni1 N1 C1 C2 2.2(7) . . . . ?
Ni1 N1 C1 C40 -178.7(6) . . . . ?
N2 C2 C37 C47 5.0(13) . . . . ?
N2 C2 C37 C36 -175.7(7) . . . . ?
N2 C2 C1 N1 -5.1(8) . . . . ?
N2 C2 C1 C40 175.6(5) . . . . ?
N2 C3 C20 C21 -175.8(6) . . . . ?
N2 C3 C20 C93 1.7(9) . . . . ?
N2 C3 C18 C17 179.2(6) . . . . ?
N2 C3 C18 C54 -1.0(9) . . . . ?
N1 C4 C53 C81 -0.7(10) . . . . ?
N1 C4 C53 C52 176.2(6) . . . . ?
N1 C4 C49 C50 -175.9(6) . . . . ?
N1 C4 C49 C55 2.2(9) . . . . ?
N1 C1 C40 C36 -177.0(7) . . . . ?
N1 C1 C40 C41 2.6(13) . . . . ?
C2 N2 C3 C20 88.2(7) . . . . ?
C2 N2 C3 C18 -92.2(7) . . . . ?
C2 C37 C47 C46 179.8(7) . . . . ?
C2 C37 C36 C40 -1.0(7) . . . . ?
C2 C37 C36 C44 -179.9(6) . . . . ?
C2 C1 C40 C36 2.2(7) . . . . ?
C2 C1 C40 C41 -178.2(7) . . . . ?
C22 C16 C21 C20 -179.6(6) . . . . ?
C22 C23 C28 C27 177.0(6) . . . . ?
C22 C23 C24 C25 -176.7(7) . . . . ?
C22 C29 C34 C33 -177.2(8) . . . . ?
C22 C29 C30 C31 176.4(11) . . . . ?
C3 N2 C2 C37 4.0(10) . . . . ?
C3 N2 C2 C1 -173.9(5) . . . . ?
C3 C20 C21 C16 -2.8(10) . . . . ?
C3 C20 C93 C98 -84.0(8) . . . . ?
C3 C20 C93 C39 156.4(8) . . . . ?
C3 C20 C93 C95 133.6(10) . . . . ?
C3 C18 C54 C5 97.2(7) . . . . ?
C3 C18 C54 C15 -135.2(6) . . . . ?
C37 C2 C1 N1 176.5(5) . . . . ?
C37 C2 C1 C40 -2.8(6) . . . . ?
C37 C47 C46 C45 0.1(11) . . . . ?
C37 C36 C40 C1 -0.7(7) . . . . ?
C37 C36 C40 C41 179.6(6) . . . . ?
C37 C36 C44 C45 -0.3(10) . . . . ?
C37 C36 C44 C43 -179.6(7) . . . . ?
C17 C18 C54 C5 -82.9(7) . . . . ?
C17 C18 C54 C15 44.7(8) . . . . ?
C17 C16 C21 C20 -2.3(10) . . . . ?
C4 N1 C1 C2 -179.3(5) . . . . ?
C4 N1 C1 C40 -0.2(11) . . . . ?
C4 C49 C55 C56 151.0(6) . . . . ?
C4 C49 C55 C62 -80.8(7) . . . . ?
C1 N1 C4 C53 -84.7(8) . . . . ?
C1 N1 C4 C49 93.2(7) . . . . ?
C1 C2 C37 C47 -177.0(7) . . . . ?
C1 C2 C37 C36 2.3(7) . . . . ?
C1 C40 C41 C42 -179.6(7) . . . . ?
C20 C3 C18 C17 -1.2(9) . . . . ?
C20 C3 C18 C54 178.7(6) . . . . ?
C20 C93 C98 C103 -38.0(9) . . . . ?
C20 C93 C98 C99 142.3(7) . . . . ?
C20 C93 C39 C94 90.0(13) . . . . ?
C20 C93 C39 C38 -87.8(12) . . . . ?
C20 C93 C95 C106 -52(2) . . . . ?
C20 C93 C95 C96 121.7(19) . . . . ?
C18 C3 C20 C21 4.6(9) . . . . ?
C18 C3 C20 C93 -178.0(6) . . . . ?
C18 C17 C16 C22 -176.6(6) . . . . ?
C18 C17 C16 C21 6.1(10) . . . . ?
C18 C54 C5 C6 57.9(7) . . . . ?
C18 C54 C15 C14 159.8(6) . . . . ?
C81 C82 C83 C84 161.5(6) . . . . ?
C81 C92 C91 C90 160.8(8) . . . . ?
C16 C22 C23 C28 156.7(6) . . . . ?
C16 C22 C23 C24 -24.8(9) . . . . ?
C16 C22 C29 C34 97.1(8) . . . . ?
C16 C22 C29 C30 -79.6(9) . . . . ?
C16 C17 C18 C3 -4.3(9) . . . . ?
C16 C17 C18 C54 175.8(6) . . . . ?
C23 C22 C16 C17 -85.5(7) . . . . ?
C23 C22 C16 C21 91.8(7) . . . . ?
C23 C22 C29 C34 -28.5(9) . . . . ?
C23 C22 C29 C30 154.7(8) . . . . ?
C23 C28 C27 C26 1.1(12) . . . . ?
C23 C24 C25 C26 -1.5(14) . . . . ?
C21 C20 C93 C98 93.4(7) . . . . ?
C21 C20 C93 C39 -26.2(10) . . . . ?
C21 C20 C93 C95 -49.0(11) . . . . ?
C47 C37 C36 C40 178.5(6) . . . . ?
C47 C37 C36 C44 -0.4(10) . . . . ?
C36 C37 C47 C46 0.5(10) . . . . ?
C36 C40 C41 C42 0.0(10) . . . . ?
C36 C44 C45 C46 0.9(12) . . . . ?
C36 C44 C43 C42 -0.2(11) . . . . ?
C40 C36 C44 C45 -179.0(7) . . . . ?
C40 C36 C44 C43 1.6(10) . . . . ?
C40 C41 C42 C43 1.4(12) . . . . ?
C93 C20 C21 C16 179.7(6) . . . . ?
C93 C98 C103 C102 178.7(7) . . . . ?
C93 C98 C99 C100 -178.4(8) . . . . ?
C93 C39 C94 C48 -177.2(11) . . . . ?
C93 C39 C38 C19 -179.9(11) . . . . ?
C51 C52 C53 C4 -1.5(11) . . . . ?
C51 C52 C53 C81 175.6(7) . . . . ?
C51 C50 C49 C4 0.8(10) . . . . ?
C51 C50 C49 C55 -177.4(6) . . . . ?
C51 C68 C75 C80 -130.9(7) . . . . ?
C51 C68 C75 C76 51.3(10) . . . . ?
C52 C51 C50 C49 -3.7(11) . . . . ?
C52 C51 C68 C69 -143.7(7) . . . . ?
C52 C51 C68 C75 88.3(8) . . . . ?
C53 C4 C49 C50 1.9(10) . . . . ?
C53 C4 C49 C55 -179.9(6) . . . . ?
C53 C81 C82 C83 165.9(5) . . . . ?
C53 C81 C92 C91 63.4(8) . . . . ?
C54 C5 C6 C7 167.3(7) . . . . ?
C54 C15 C14 C13 153.9(7) . . . . ?
C28 C23 C24 C25 1.8(11) . . . . ?
C28 C27 C26 C25 -0.8(14) . . . . ?
C82 C81 C53 C4 -120.2(7) . . . . ?
C82 C81 C53 C52 62.9(8) . . . . ?
C82 C81 C92 C91 -63.4(8) . . . . ?
C41 C42 C43 C44 -1.3(13) . . . . ?
C50 C51 C52 C53 4.1(11) . . . . ?
C50 C51 C68 C69 44.0(11) . . . . ?
C50 C51 C68 C75 -84.0(9) . . . . ?
C50 C49 C55 C56 -30.8(9) . . . . ?
C50 C49 C55 C62 97.4(7) . . . . ?
C69 C68 C75 C80 97.5(8) . . . . ?
C69 C68 C75 C76 -80.3(10) . . . . ?
C69 C70 C71 C72 4.0(13) . . . . ?
C69 C74 C73 C72 1.5(14) . . . . ?
C84 C85 C86 C87 162.6(6) . . . . ?
C29 C22 C16 C17 149.3(6) . . . . ?
C29 C22 C16 C21 -33.5(8) . . . . ?
C29 C22 C23 C28 -78.3(7) . . . . ?
C29 C22 C23 C24 100.2(8) . . . . ?
C29 C34 C33 C32 -0.5(18) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C5 C54 C15 C14 -73.1(8) . . . . ?
C5 C6 C7 C8 -66.1(10) . . . . ?
C92 C81 C53 C4 112.3(7) . . . . ?
C92 C81 C53 C52 -64.6(8) . . . . ?
C92 C81 C82 C83 -66.7(7) . . . . ?
C92 C91 C90 C89 -78.1(12) . . . . ?
C44 C36 C40 C1 178.1(6) . . . . ?
C44 C36 C40 C41 -1.6(10) . . . . ?
C44 C45 C46 C47 -0.8(13) . . . . ?
C49 C4 C53 C81 -178.5(6) . . . . ?
C49 C4 C53 C52 -1.6(10) . . . . ?
C98 C93 C39 C94 -33.7(14) . . . . ?
C98 C93 C39 C38 148.5(11) . . . . ?
C98 C93 C95 C106 171.5(18) . . . . ?
C98 C93 C95 C96 -15(3) . . . . ?
C98 C103 C102 C101 1.8(13) . . . . ?
C98 C99 C100 C101 -2.4(16) . . . . ?
C56 C61 C60 C59 -0.9(12) . . . . ?
C56 C57 C58 C59 -0.7(14) . . . . ?
C62 C63 C64 C65 0.1(13) . . . . ?
C62 C67 C66 C65 -0.7(13) . . . . ?
C68 C51 C52 C53 -168.7(7) . . . . ?
C68 C51 C50 C49 168.5(7) . . . . ?
C68 C69 C70 C71 177.9(7) . . . . ?
C68 C69 C74 C73 179.6(8) . . . . ?
C68 C75 C80 C79 -176.5(9) . . . . ?
C68 C75 C76 C77 177.8(10) . . . . ?
C103 C98 C99 C100 1.9(12) . . . . ?
C103 C102 C101 C100 -2.1(15) . . . . ?
C61 C56 C55 C49 -91.3(7) . . . . ?
C61 C56 C55 C62 142.7(6) . . . . ?
C61 C56 C57 C58 0.6(11) . . . . ?
C61 C60 C59 C58 0.9(13) . . . . ?
C6 C7 C8 C9 -66.0(11) . . . . ?
C24 C23 C28 C27 -1.6(10) . . . . ?
C55 C56 C61 C60 179.1(7) . . . . ?
C55 C56 C57 C58 -178.3(7) . . . . ?
C55 C62 C63 C64 -178.3(7) . . . . ?
C55 C62 C67 C66 178.5(7) . . . . ?
C63 C62 C55 C49 131.3(7) . . . . ?
C63 C62 C55 C56 -100.8(7) . . . . ?
C63 C62 C67 C66 0.9(12) . . . . ?
C63 C64 C65 C66 0.1(15) . . . . ?
C85 C84 C83 C82 -70.7(8) . . . . ?
C85 C86 C87 C88 -69.4(9) . . . . ?
C83 C84 C85 C86 -67.2(8) . . . . ?
C15 C54 C5 C6 -69.5(8) . . . . ?
C15 C14 C13 C12 -67.2(10) . . . . ?
C14 C13 C12 C11 -63.4(10) . . . . ?
C67 C62 C55 C49 -46.2(8) . . . . ?
C67 C62 C55 C56 81.7(8) . . . . ?
C67 C62 C63 C64 -0.6(11) . . . . ?
C67 C66 C65 C64 0.2(14) . . . . ?
C45 C44 C43 C42 -179.5(8) . . . . ?
C43 C44 C45 C46 -179.9(8) . . . . ?
C27 C26 C25 C24 1.0(14) . . . . ?
C86 C87 C88 C89 -64.1(9) . . . . ?
C34 C29 C30 C31 -0.5(17) . . . . ?
C34 C33 C32 C31 2(2) . . . . ?
C70 C69 C68 C51 123.7(7) . . . . ?
C70 C69 C68 C75 -108.0(8) . . . . ?
C70 C69 C74 C73 -2.2(12) . . . . ?
C70 C71 C72 C73 -4.6(14) . . . . ?
C87 C88 C89 C90 159.2(9) . . . . ?
C99 C98 C103 C102 -1.6(11) . . . . ?
C99 C100 C101 C102 2.4(18) . . . . ?
C57 C56 C61 C60 0.2(11) . . . . ?
C57 C56 C55 C49 87.6(8) . . . . ?
C57 C56 C55 C62 -38.4(9) . . . . ?
C57 C58 C59 C60 -0.1(15) . . . . ?
C74 C69 C68 C51 -58.1(11) . . . . ?
C74 C69 C68 C75 70.2(9) . . . . ?
C74 C69 C70 C71 -0.5(11) . . . . ?
C74 C73 C72 C71 1.9(14) . . . . ?
C7 C8 C9 C10 153.7(9) . . . . ?
C91 C90 C89 C88 -65.7(13) . . . . ?
C75 C80 C79 C78 -2.7(18) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C8 C9 C10 C11 -69.3(13) . . . . ?
C12 C11 C10 C9 -73.0(11) . . . . ?
C80 C75 C76 C77 -0.1(16) . . . . ?
C10 C11 C12 C13 167.1(8) . . . . ?
C76 C75 C80 C79 1.5(13) . . . . ?
C30 C29 C34 C33 -0.5(14) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C79 C78 C77 C76 -1(2) . . . . ?
C77 C78 C79 C80 2(2) . . . . ?
C39 C93 C98 C103 85.1(9) . . . . ?
C39 C93 C98 C99 -94.6(9) . . . . ?
C39 C94 C48 C35 -2.6(19) . . . . ?
C39 C38 C19 C35 -3(2) . . . . ?
C94 C39 C38 C19 2(2) . . . . ?
C38 C39 C94 C48 0.5(19) . . . . ?
C48 C35 C19 C38 1(3) . . . . ?
C19 C35 C48 C94 2(2) . . . . ?
C106 C105 C104 C97 -1(4) . . . . ?
C105 C106 C95 C93 171.2(19) . . . . ?
C105 C106 C95 C96 -3(4) . . . . ?
C105 C104 C97 C96 0(5) . . . . ?
C95 C93 C98 C103 96.2(14) . . . . ?
C95 C93 C98 C99 -83.5(14) . . . . ?
C95 C106 C105 C104 3(4) . . . . ?
C95 C96 C97 C104 -1(5) . . . . ?
C97 C96 C95 C93 -173(2) . . . . ?
C97 C96 C95 C106 2(4) . . . . ?

_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 5.194
_oxdiff_exptl_absorpt_empirical_full_min 0.420

####################################################################### 
# 
# 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_tx11383_auto
_database_code_depnum_ccdc_archive 'CCDC 2326344'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_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         'C88 H76 Br2 N2 Ni'
_chemical_formula_sum            'C88 H76 Br2 N2 Ni'
_chemical_formula_weight         1380.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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'
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'

_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 21/c'
_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                   21.2367(2)
_cell_length_b                   17.34528(14)
_cell_length_c                   20.7624(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.5382(11)
_cell_angle_gamma                90
_cell_volume                     7207.58(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31392
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.0680
_cell_measurement_theta_min      2.1950
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56887
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.554
_diffrn_reflns_theta_min         2.208
_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 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 121.00   0.50    0.13    --   47.20  31.00 -25.00  170
  2  ω     90.00 141.00   0.50    0.53    --  103.25  61.00  60.00  102
  3  ω    144.00 172.00   0.50    0.53    --  103.25  61.00  60.00   56
  4  ω    134.00 176.00   0.50    0.53    --  103.25  61.00  30.00   84
  5  ω     91.00 177.00   0.50    0.53    --  103.25  31.00 -25.00  172
  6  ω     95.00 125.00   0.50    0.53    --  103.25  61.00  30.00   60
  7  ω    -20.00  19.00   0.50    0.13    --   47.20 -19.00  30.00   78
  8  ω     35.00  74.00   0.50    0.53    --  103.25 -61.00   0.00   78
  9  ω     48.00  75.00   0.50    0.53    --  103.25 -61.00  30.00   54
 10  ω     31.00  56.00   0.50    0.53    --  103.25 -61.00  60.00   50
 11  ω     33.00  73.00   0.50    0.53    --  103.25 -61.00 -30.00   80
 12  ω     31.00  73.00   0.50    0.53    --  103.25 -61.00-180.00   84
 13  ω     35.00  69.00   0.50    0.53    --  103.25 -61.00-150.00   68
 14  ω     31.00 108.00   0.50    0.53    --  103.25 -77.00 -90.00  154
 15  ω     -3.00  26.00   0.50    0.13    --   47.20 -31.00 174.00   58
 16  ω    -28.00   8.00   0.50    0.13    --  -47.20  31.00 -25.00   72
 17  ω    -62.00 -36.00   0.50    0.53    -- -104.50  61.00-120.00   52
 18  ω    -65.00 -40.00   0.50    0.53    -- -104.50  61.00-150.00   50
 19  ω    -99.00 -51.00   0.50    0.53    -- -104.50  77.00 -90.00   96
 20  ω    -63.00 -37.00   0.50    0.53    -- -104.50  61.00  30.00   52
 21  ω    -39.00  25.00   0.50    0.13    --  -47.20  38.00 120.00  128
 22  ω    -68.00 -42.00   0.50    0.53    -- -104.50  61.00 150.00   52
 23  ω    -90.00 -33.00   0.50    0.53    -- -104.50 125.00  60.00  114
 24  ω    -57.00 -32.00   0.50    0.53    -- -104.50 125.00  90.00   50
 25  ω   -111.00 -75.00   0.50    0.53    -- -104.50 125.00  90.00   72
 26  ω   -114.00 -35.00   0.50    0.13    --  -47.20 -31.00 174.00  158
 27  ω   -138.00-111.00   0.50    0.53    -- -104.50 -31.00 174.00   54
 28  ω   -115.00 -90.00   0.50    0.13    --  -47.20-125.00 -60.00   50
;
_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      0.0077926000
_diffrn_orient_matrix_UB_12      0.0092252000
_diffrn_orient_matrix_UB_13      0.0761074000
_diffrn_orient_matrix_UB_21      0.0706404000
_diffrn_orient_matrix_UB_22      0.0331493000
_diffrn_orient_matrix_UB_23      0.0142502000
_diffrn_orient_matrix_UB_31      -0.0296873000
_diffrn_orient_matrix_UB_32      0.0817738000
_diffrn_orient_matrix_UB_33      -0.0144457000
_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                13122
_reflns_number_total             14961
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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         0.544
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         14533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.029
_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)+(0.0813P)²+12.4398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C22(H22), C48(H48), C60(H60), C73(H73), C86(H86)
2.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C87(H87A,H87B), C53(H53A,H53B), C52(H52A,H52B), C50(H50A,
 H50B), C51(H51A,H51B), C90(H90A,H90B), C91(H91A,H91B), C88(H88A,H88B),
 C89(H89A,H89B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C57(H57), C66(H66), C28(H28), C10(H10), C55(H55),
 C47(H47), C24(H24), C37(H37), C30(H30), C27(H27), C62(H62), C65(H65), C14(H14),
  C34(H34), C68(H68), C25(H25), C43(H43), C9(H9), C41(H41), C46(H46), C63(H63),
 C79(H79), C8(H8), C26(H26), C75(H75), C64(H64), C71(H71), C33(H33), C72(H72),
 C85(H85), C5(H5), C69(H69), C32(H32), C45(H45), C40(H40), C39(H39), C6(H6),
 C70(H70), C78(H78), C84(H84), C31(H31), C77(H77), C44(H44), C38(H38), C81(H81),
  C76(H76), C83(H83), C82(H82)
;
_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 0.20886(2) 0.43912(2) 0.42240(2) 0.03871(10) Uani 1 1 d . . . . .
Br1 Br 0.38620(2) 0.31887(2) 0.49049(2) 0.04081(10) Uani 1 1 d . . . . .
Ni1 Ni 0.28643(3) 0.36144(3) 0.50208(2) 0.02709(12) Uani 1 1 d . . . . .
N2 N 0.24895(10) 0.26544(11) 0.53267(10) 0.0171(4) Uani 1 1 d . . . . .
N1 N 0.29234(10) 0.40135(12) 0.59644(11) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.25228(11) 0.27191(13) 0.59518(12) 0.0175(5) Uani 1 1 d . . . . .
C13 C 0.23755(12) 0.22158(15) 0.64525(13) 0.0224(5) Uani 1 1 d . . . . .
C3 C 0.22091(12) 0.19698(13) 0.49461(12) 0.0172(5) Uani 1 1 d . . . . .
C11 C 0.26720(13) 0.34403(17) 0.69747(13) 0.0244(5) Uani 1 1 d . . . . .
C19 C 0.22858(13) 0.06680(14) 0.45979(13) 0.0201(5) Uani 1 1 d . . . . .
H19 H 0.253697 0.020886 0.462374 0.024 Uiso 1 1 calc R U . . .
C23 C 0.09004(12) 0.26502(15) 0.52218(13) 0.0212(5) Uani 1 1 d . . . . .
C17 C 0.12420(12) 0.13312(14) 0.41794(13) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.078530 0.134187 0.389885 0.025 Uiso 1 1 calc R U . . .
C57 C 0.29458(13) 0.60249(15) 0.66070(15) 0.0278(6) Uani 1 1 d . . . . .
H57 H 0.264448 0.643430 0.659348 0.033 Uiso 1 1 calc R U . . .
C35 C 0.12941(13) -0.00715(14) 0.38323(13) 0.0225(5) Uani 1 1 d . . . . .
H35 H 0.158959 -0.025598 0.357694 0.027 Uiso 1 1 calc R U . . .
C16 C 0.15239(12) 0.19851(14) 0.45549(12) 0.0185(5) Uani 1 1 d . . . . .
C18 C 0.16095(13) 0.06668(14) 0.42044(13) 0.0200(5) Uani 1 1 d . . . . .
C66 C 0.42723(14) 0.28301(16) 0.70663(15) 0.0278(6) Uani 1 1 d . . . . .
H66 H 0.420940 0.265446 0.661565 0.033 Uiso 1 1 calc R U . . .
C1 C 0.27388(12) 0.34891(14) 0.62985(12) 0.0184(5) Uani 1 1 d . . . . .
C20 C 0.26082(12) 0.13184(14) 0.49557(12) 0.0186(5) Uani 1 1 d . . . . .
C28 C 0.10128(13) 0.32954(15) 0.56425(14) 0.0245(5) Uani 1 1 d . . . . .
H28 H 0.119348 0.374718 0.551302 0.029 Uiso 1 1 calc R U . . .
C10 C 0.27486(15) 0.3960(2) 0.75005(15) 0.0346(7) Uani 1 1 d . . . . .
H10 H 0.288521 0.447592 0.746838 0.041 Uiso 1 1 calc R U . . .
C56 C 0.36220(13) 0.61284(15) 0.69727(15) 0.0263(5) Uani 1 1 d . . . . .
C22 C 0.10894(12) 0.26770(14) 0.45746(13) 0.0198(5) Uani 1 1 d . . . . .
H22 H 0.137291 0.314611 0.461055 0.024 Uiso 1 1 calc R U . . .
C12 C 0.24692(13) 0.26773(17) 0.70374(13) 0.0260(5) Uani 1 1 d . . . . .
C4 C 0.31513(13) 0.47484(14) 0.62921(13) 0.0217(5) Uani 1 1 d . . . . .
C36 C 0.06064(13) 0.00752(15) 0.33021(14) 0.0251(5) Uani 1 1 d . . . . .
C55 C 0.40620(13) 0.55338(15) 0.69733(15) 0.0257(5) Uani 1 1 d . . . . .
H55 H 0.452598 0.560150 0.721041 0.031 Uiso 1 1 calc R U . . .
C47 C 0.10978(15) -0.05515(17) 0.49072(15) 0.0310(6) Uani 1 1 d . . . . .
H47 H 0.096946 -0.004365 0.498190 0.037 Uiso 1 1 calc R U . . .
C29 C 0.04856(13) 0.27642(15) 0.39152(14) 0.0242(5) Uani 1 1 d . . . . .
C61 C 0.43730(12) 0.36152(15) 0.72162(14) 0.0231(5) Uani 1 1 d . . . . .
C48 C 0.33595(12) 0.12899(14) 0.53293(13) 0.0207(5) Uani 1 1 d . . . . .
H48 H 0.351141 0.182317 0.549101 0.025 Uiso 1 1 calc R U . . .
C54 C 0.38370(13) 0.48390(15) 0.66330(14) 0.0225(5) Uani 1 1 d . . . . .
C58 C 0.26948(13) 0.53434(15) 0.62604(15) 0.0252(5) Uani 1 1 d . . . . .
C60 C 0.43282(12) 0.41869(15) 0.66449(13) 0.0223(5) Uani 1 1 d . . . . .
H60 H 0.413130 0.389779 0.620662 0.027 Uiso 1 1 calc R U . . .
C24 C 0.06299(14) 0.19969(16) 0.54226(15) 0.0281(6) Uani 1 1 d . . . . .
H24 H 0.055481 0.154466 0.514917 0.034 Uiso 1 1 calc R U . . .
C42 C 0.12957(13) -0.06993(15) 0.43485(14) 0.0253(5) Uani 1 1 d . . . . .
C73 C 0.38809(14) 0.68661(15) 0.73755(15) 0.0281(6) Uani 1 1 d . . . . .
H73 H 0.435746 0.692524 0.740257 0.034 Uiso 1 1 calc R U . . .
C49 C 0.35476(14) 0.07596(18) 0.59565(15) 0.0321(6) Uani 1 1 d . . . . .
H49A H 0.337004 0.023605 0.581362 0.038 Uiso 1 1 calc R U . . .
H49B H 0.333937 0.095547 0.628566 0.038 Uiso 1 1 calc R U . . .
C67 C 0.49857(13) 0.45233(15) 0.66294(14) 0.0242(5) Uani 1 1 d . . . . .
C74 C 0.35070(14) 0.75735(15) 0.69978(15) 0.0283(6) Uani 1 1 d . . . . .
C86 C 0.19488(13) 0.52942(15) 0.58726(15) 0.0272(6) Uani 1 1 d . . . . .
H86 H 0.184876 0.476424 0.567502 0.033 Uiso 1 1 calc R U . . .
C37 C 0.00189(15) 0.00321(18) 0.34563(16) 0.0337(6) Uani 1 1 d . . . . .
H37 H 0.003367 -0.011714 0.390136 0.040 Uiso 1 1 calc R U . . .
C30 C -0.01209(15) 0.24025(19) 0.38197(16) 0.0353(7) Uani 1 1 d . . . . .
H30 H -0.017878 0.210283 0.417883 0.042 Uiso 1 1 calc R U . . .
C27 C 0.08679(15) 0.32968(18) 0.62476(15) 0.0319(6) Uani 1 1 d . . . . .
H27 H 0.096007 0.374039 0.653243 0.038 Uiso 1 1 calc R U . . .
C62 C 0.44798(15) 0.38505(18) 0.78830(15) 0.0324(6) Uani 1 1 d . . . . .
H62 H 0.455229 0.438099 0.799775 0.039 Uiso 1 1 calc R U . . .
C65 C 0.42629(16) 0.23038(18) 0.75654(18) 0.0367(7) Uani 1 1 d . . . . .
H65 H 0.418371 0.177395 0.745109 0.044 Uiso 1 1 calc R U . . .
C7 C 0.23591(15) 0.2403(2) 0.76300(15) 0.0364(7) Uani 1 1 d . . . . .
C14 C 0.21833(14) 0.14555(17) 0.64517(16) 0.0310(6) Uani 1 1 d . . . . .
H14 H 0.210879 0.113737 0.606074 0.037 Uiso 1 1 calc R U . . .
C34 C 0.05530(16) 0.32055(18) 0.33911(15) 0.0337(6) Uani 1 1 d . . . . .
H34 H 0.096434 0.345898 0.344649 0.040 Uiso 1 1 calc R U . . .
C80 C 0.38779(15) 0.68391(17) 0.81051(16) 0.0329(6) Uani 1 1 d . . . . .
C68 C 0.55872(14) 0.44781(17) 0.71663(16) 0.0297(6) Uani 1 1 d . . . . .
H68 H 0.561478 0.418531 0.756148 0.036 Uiso 1 1 calc R U . . .
C25 C 0.04696(17) 0.20019(19) 0.60183(17) 0.0375(7) Uani 1 1 d . . . . .
H25 H 0.027610 0.155646 0.614221 0.045 Uiso 1 1 calc R U . . .
C43 C 0.14974(16) -0.14422(16) 0.42583(16) 0.0324(6) Uani 1 1 d . . . . .
H43 H 0.164023 -0.155326 0.388079 0.039 Uiso 1 1 calc R U . . .
C9 C 0.26179(17) 0.3700(2) 0.80824(16) 0.0445(8) Uani 1 1 d . . . . .
H9 H 0.265973 0.405432 0.844331 0.053 Uiso 1 1 calc R U . . .
C87 C 0.17428(16) 0.58742(19) 0.52808(17) 0.0366(7) Uani 1 1 d . . . . .
H87A H 0.199284 0.576593 0.496497 0.044 Uiso 1 1 calc R U . . .
H87B H 0.185748 0.640248 0.546264 0.044 Uiso 1 1 calc R U . . .
C53 C 0.37279(14) 0.10380(18) 0.48443(15) 0.0299(6) Uani 1 1 d . . . . .
H53A H 0.355506 0.052997 0.464558 0.036 Uiso 1 1 calc R U . . .
H53B H 0.363633 0.141334 0.446475 0.036 Uiso 1 1 calc R U . . .
C41 C 0.05657(17) 0.0292(2) 0.26471(16) 0.0387(7) Uani 1 1 d . . . . .
H41 H 0.096254 0.032532 0.253332 0.046 Uiso 1 1 calc R U . . .
C46 C 0.10842(17) -0.11362(19) 0.53615(17) 0.0377(7) Uani 1 1 d . . . . .
H46 H 0.093915 -0.103048 0.573853 0.045 Uiso 1 1 calc R U . . .
C63 C 0.44821(18) 0.3319(2) 0.83850(17) 0.0417(7) Uani 1 1 d . . . . .
H63 H 0.456271 0.348864 0.884078 0.050 Uiso 1 1 calc R U . . .
C79 C 0.29719(15) 0.78950(17) 0.71462(17) 0.0339(6) Uani 1 1 d . . . . .
H79 H 0.284200 0.768682 0.750608 0.041 Uiso 1 1 calc R U . . .
C8 C 0.24320(17) 0.2955(3) 0.81530(16) 0.0474(9) Uani 1 1 d . . . . .
H8 H 0.235108 0.280706 0.855895 0.057 Uiso 1 1 calc R U . . .
C52 C 0.44825(15) 0.0980(2) 0.52055(17) 0.0352(7) Uani 1 1 d . . . . .
H52A H 0.469557 0.078662 0.487970 0.042 Uiso 1 1 calc R U . . .
H52B H 0.466455 0.150010 0.535774 0.042 Uiso 1 1 calc R U . . .
C50 C 0.43074(16) 0.0715(2) 0.63079(17) 0.0393(7) Uani 1 1 d . . . . .
H50A H 0.447988 0.122973 0.648820 0.047 Uiso 1 1 calc R U . . .
H50B H 0.441081 0.035344 0.669857 0.047 Uiso 1 1 calc R U . . .
C26 C 0.05877(16) 0.2647(2) 0.64339(16) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.047853 0.264501 0.684181 0.045 Uiso 1 1 calc R U . . .
C75 C 0.36913(18) 0.78937(19) 0.64792(19) 0.0404(7) Uani 1 1 d . . . . .
H75 H 0.405464 0.767828 0.637051 0.048 Uiso 1 1 calc R U . . .
C51 C 0.46523(16) 0.0446(2) 0.58181(17) 0.0387(7) Uani 1 1 d . . . . .
H51A H 0.450733 -0.008496 0.566380 0.046 Uiso 1 1 calc R U . . .
H51B H 0.514192 0.044019 0.605343 0.046 Uiso 1 1 calc R U . . .
C64 C 0.43674(17) 0.2543(2) 0.82248(18) 0.0424(8) Uani 1 1 d . . . . .
H64 H 0.436114 0.218106 0.856639 0.051 Uiso 1 1 calc R U . . .
C71 C 0.55317(19) 0.5304(2) 0.6011(2) 0.0460(8) Uani 1 1 d . . . . .
H71 H 0.551140 0.557933 0.560916 0.055 Uiso 1 1 calc R U . . .
C33 C 0.0016(2) 0.3284(2) 0.27730(17) 0.0469(9) Uani 1 1 d . . . . .
H33 H 0.006599 0.359481 0.241621 0.056 Uiso 1 1 calc R U . . .
C72 C 0.49725(16) 0.4929(2) 0.60478(17) 0.0369(7) Uani 1 1 d . . . . .
H72 H 0.457011 0.494767 0.566794 0.044 Uiso 1 1 calc R U . . .
C90 C 0.07821(15) 0.5416(2) 0.5955(2) 0.0428(8) Uani 1 1 d . . . . .
H90A H 0.064212 0.488608 0.579307 0.051 Uiso 1 1 calc R U . . .
H90B H 0.054257 0.556756 0.627026 0.051 Uiso 1 1 calc R U . . .
C85 C 0.42456(16) 0.7393(2) 0.85658(17) 0.0393(7) Uani 1 1 d . . . . .
H85 H 0.450562 0.775676 0.842159 0.047 Uiso 1 1 calc R U . . .
C5 C 0.21014(17) 0.1169(2) 0.70594(19) 0.0428(8) Uani 1 1 d . . . . .
H5 H 0.198775 0.064094 0.707555 0.051 Uiso 1 1 calc R U . . .
C69 C 0.61523(15) 0.4862(2) 0.71276(19) 0.0416(8) Uani 1 1 d . . . . .
H69 H 0.656040 0.483216 0.749961 0.050 Uiso 1 1 calc R U . . .
C32 C -0.05722(19) 0.2916(2) 0.26856(18) 0.0499(9) Uani 1 1 d . . . . .
H32 H -0.093125 0.296635 0.226644 0.060 Uiso 1 1 calc R U . . .
C45 C 0.12834(18) -0.18726(19) 0.52599(19) 0.0422(8) Uani 1 1 d . . . . .
H45 H 0.127542 -0.227415 0.556823 0.051 Uiso 1 1 calc R U . . .
C40 C -0.00471(19) 0.0463(2) 0.21521(19) 0.0501(9) Uani 1 1 d . . . . .
H40 H -0.006452 0.061258 0.170632 0.060 Uiso 1 1 calc R U . . .
C39 C -0.06245(18) 0.0416(2) 0.2307(2) 0.0483(9) Uani 1 1 d . . . . .
H39 H -0.104300 0.052557 0.196856 0.058 Uiso 1 1 calc R U . . .
C6 C 0.21784(17) 0.1615(2) 0.76207(18) 0.0458(9) Uani 1 1 d . . . . .
H6 H 0.210993 0.139582 0.801122 0.055 Uiso 1 1 calc R U . . .
C91 C 0.15360(14) 0.5426(2) 0.63402(18) 0.0378(7) Uani 1 1 d . . . . .
H91A H 0.166038 0.592907 0.657291 0.045 Uiso 1 1 calc R U . . .
H91B H 0.164559 0.501969 0.669567 0.045 Uiso 1 1 calc R U . . .
C70 C 0.61234(17) 0.5279(2) 0.6559(2) 0.0450(8) Uani 1 1 d . . . . .
H70 H 0.650589 0.554930 0.654072 0.054 Uiso 1 1 calc R U . . .
C78 C 0.26253(17) 0.85183(19) 0.6773(2) 0.0431(8) Uani 1 1 d . . . . .
H78 H 0.225589 0.872876 0.687373 0.052 Uiso 1 1 calc R U . . .
C84 C 0.4238(2) 0.7422(3) 0.9226(2) 0.0536(10) Uani 1 1 d . . . . .
H84 H 0.448997 0.780486 0.953058 0.064 Uiso 1 1 calc R U . . .
C88 C 0.09881(18) 0.5825(2) 0.4889(2) 0.0483(9) Uani 1 1 d . . . . .
H88A H 0.086406 0.621520 0.451989 0.058 Uiso 1 1 calc R U . . .
H88B H 0.088032 0.530936 0.467478 0.058 Uiso 1 1 calc R U . . .
C31 C -0.06481(17) 0.2473(2) 0.32026(19) 0.0486(9) Uani 1 1 d . . . . .
H31 H -0.105853 0.221420 0.314063 0.058 Uiso 1 1 calc R U . . .
C77 C 0.28157(19) 0.8833(2) 0.6256(2) 0.0478(9) Uani 1 1 d . . . . .
H77 H 0.257789 0.925778 0.599944 0.057 Uiso 1 1 calc R U . . .
C44 C 0.14914(19) -0.20237(18) 0.47171(19) 0.0434(8) Uani 1 1 d . . . . .
H44 H 0.163279 -0.252888 0.465284 0.052 Uiso 1 1 calc R U . . .
C38 C -0.05943(16) 0.0208(2) 0.2958(2) 0.0456(8) Uani 1 1 d . . . . .
H38 H -0.099311 0.018363 0.306854 0.055 Uiso 1 1 calc R U . . .
C89 C 0.05911(16) 0.5957(2) 0.5352(2) 0.0493(10) Uani 1 1 d . . . . .
H89A H 0.011065 0.588928 0.508917 0.059 Uiso 1 1 calc R U . . .
H89B H 0.065817 0.649461 0.552045 0.059 Uiso 1 1 calc R U . . .
C81 C 0.3504(2) 0.6311(2) 0.8335(2) 0.0500(9) Uani 1 1 d . . . . .
H81 H 0.325296 0.592312 0.803520 0.060 Uiso 1 1 calc R U . . .
C76 C 0.3355(2) 0.8525(2) 0.6114(2) 0.0499(9) Uani 1 1 d . . . . .
H76 H 0.349472 0.874594 0.576577 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3870(3) 0.6905(3) 0.9444(2) 0.0638(12) Uani 1 1 d . . . . .
H83 H 0.386938 0.692613 0.990067 0.077 Uiso 1 1 calc R U . . .
C82 C 0.3498(3) 0.6349(3) 0.9000(3) 0.0704(13) Uani 1 1 d . . . . .
H82 H 0.323806 0.599327 0.915155 0.084 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 2.3330(6) . ?
Br1 Ni1 2.3309(6) . ?
Ni1 N2 2.037(2) . ?
Ni1 N1 2.042(2) . ?
N2 C2 1.281(3) . ?
N2 C3 1.440(3) . ?
N1 C1 1.282(3) . ?
N1 C4 1.450(3) . ?
C2 C13 1.469(3) . ?
C2 C1 1.514(3) . ?
C13 C12 1.412(4) . ?
C13 C14 1.380(4) . ?
C3 C16 1.410(3) . ?
C3 C20 1.409(3) . ?
C11 C1 1.460(4) . ?
C11 C10 1.383(4) . ?
C11 C12 1.411(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.395(3) . ?
C19 C20 1.398(3) . ?
C23 C28 1.390(4) . ?
C23 C22 1.526(4) . ?
C23 C24 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(3) . ?
C17 C18 1.383(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.393(4) . ?
C57 C58 1.394(4) . ?
C35 H35 1.0000 . ?
C35 C18 1.529(3) . ?
C35 C36 1.528(4) . ?
C35 C42 1.527(4) . ?
C16 C22 1.523(3) . ?
C66 H66 0.9500 . ?
C66 C61 1.397(4) . ?
C66 C65 1.386(4) . ?
C20 C48 1.524(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(5) . ?
C56 C55 1.391(4) . ?
C56 C73 1.527(4) . ?
C22 H22 1.0000 . ?
C22 C29 1.539(3) . ?
C12 C7 1.410(4) . ?
C4 C54 1.399(3) . ?
C4 C58 1.402(4) . ?
C36 C37 1.390(4) . ?
C36 C41 1.386(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.398(4) . ?
C47 H47 0.9500 . ?
C47 C42 1.384(4) . ?
C47 C46 1.392(4) . ?
C29 C30 1.386(4) . ?
C29 C34 1.376(4) . ?
C61 C60 1.524(4) . ?
C61 C62 1.387(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.534(4) . ?
C48 C53 1.531(4) . ?
C54 C60 1.533(3) . ?
C58 C86 1.521(3) . ?
C60 H60 1.0000 . ?
C60 C67 1.524(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C42 C43 1.390(4) . ?
C73 H73 1.0000 . ?
C73 C74 1.528(4) . ?
C73 C80 1.518(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.535(4) . ?
C67 C68 1.389(4) . ?
C67 C72 1.390(4) . ?
C74 C79 1.390(4) . ?
C74 C75 1.379(5) . ?
C86 H86 1.0000 . ?
C86 C87 1.534(4) . ?
C86 C91 1.527(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.376(5) . ?
C7 C8 1.416(5) . ?
C7 C6 1.418(5) . ?
C14 H14 0.9500 . ?
C14 C5 1.420(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.409(4) . ?
C80 C85 1.396(4) . ?
C80 C81 1.398(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.374(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.538(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.528(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.384(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(5) . ?
C79 H79 0.9500 . ?
C79 C78 1.389(5) . ?
C8 H8 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.517(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.512(5) . ?
C26 H26 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.386(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C64 H64 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.378(5) . ?
C71 C70 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.361(6) . ?
C72 H72 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.532(4) . ?
C90 C89 1.506(6) . ?
C85 H85 0.9500 . ?
C85 C84 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.368(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.366(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.370(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(6) . ?
C6 H6 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C70 H70 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.379(6) . ?
C84 H84 0.9500 . ?
C84 C83 1.361(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.494(6) . ?
C31 H31 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.381(6) . ?
C44 H44 0.9500 . ?
C38 H38 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C81 H81 0.9500 . ?
C81 C82 1.385(6) . ?
C76 H76 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.384(7) . ?
C82 H82 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 124.08(2) . . ?
N2 Ni1 Br2 115.87(6) . . ?
N2 Ni1 Br1 103.69(6) . . ?
N2 Ni1 N1 83.28(8) . . ?
N1 Ni1 Br2 106.66(6) . . ?
N1 Ni1 Br1 116.12(6) . . ?
C2 N2 Ni1 110.45(16) . . ?
C2 N2 C3 120.0(2) . . ?
C3 N2 Ni1 129.49(16) . . ?
C1 N1 Ni1 110.29(16) . . ?
C1 N1 C4 119.0(2) . . ?
C4 N1 Ni1 130.69(17) . . ?
N2 C2 C13 135.4(2) . . ?
N2 C2 C1 117.7(2) . . ?
C13 C2 C1 106.9(2) . . ?
C12 C13 C2 105.6(2) . . ?
C14 C13 C2 134.4(3) . . ?
C14 C13 C12 120.0(3) . . ?
C16 C3 N2 117.3(2) . . ?
C20 C3 N2 121.1(2) . . ?
C20 C3 C16 121.6(2) . . ?
C10 C11 C1 134.2(3) . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 C1 105.9(2) . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(2) . . ?
C20 C19 H19 118.7 . . ?
C28 C23 C22 119.2(2) . . ?
C28 C23 C24 117.8(3) . . ?
C24 C23 C22 122.9(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.7(2) . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C58 122.5(2) . . ?
C58 C57 H57 118.8 . . ?
C18 C35 H35 106.8 . . ?
C36 C35 H35 106.8 . . ?
C36 C35 C18 112.1(2) . . ?
C42 C35 H35 106.8 . . ?
C42 C35 C18 110.2(2) . . ?
C42 C35 C36 113.7(2) . . ?
C3 C16 C22 121.2(2) . . ?
C17 C16 C3 118.3(2) . . ?
C17 C16 C22 120.4(2) . . ?
C19 C18 C35 119.2(2) . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 C35 122.2(2) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C61 121.0(3) . . ?
N1 C1 C2 117.9(2) . . ?
N1 C1 C11 135.0(2) . . ?
C11 C1 C2 107.1(2) . . ?
C3 C20 C48 123.8(2) . . ?
C19 C20 C3 117.0(2) . . ?
C19 C20 C48 119.2(2) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 C23 121.7(3) . . ?
C27 C28 H28 119.1 . . ?
C11 C10 H10 121.1 . . ?
C11 C10 C9 117.8(3) . . ?
C9 C10 H10 121.1 . . ?
C57 C56 C73 121.5(2) . . ?
C55 C56 C57 118.3(2) . . ?
C55 C56 C73 120.1(2) . . ?
C23 C22 H22 106.7 . . ?
C23 C22 C29 113.6(2) . . ?
C16 C22 C23 109.9(2) . . ?
C16 C22 H22 106.7 . . ?
C16 C22 C29 112.7(2) . . ?
C29 C22 H22 106.7 . . ?
C11 C12 C13 114.3(2) . . ?
C7 C12 C13 122.9(3) . . ?
C7 C12 C11 122.8(3) . . ?
C54 C4 N1 117.6(2) . . ?
C54 C4 C58 121.8(2) . . ?
C58 C4 N1 120.5(2) . . ?
C37 C36 C35 122.7(3) . . ?
C41 C36 C35 118.9(3) . . ?
C41 C36 C37 118.3(3) . . ?
C56 C55 H55 119.2 . . ?
C56 C55 C54 121.5(2) . . ?
C54 C55 H55 119.2 . . ?
C42 C47 H47 119.5 . . ?
C42 C47 C46 120.9(3) . . ?
C46 C47 H47 119.5 . . ?
C30 C29 C22 122.7(2) . . ?
C34 C29 C22 118.8(3) . . ?
C34 C29 C30 118.4(3) . . ?
C66 C61 C60 119.7(2) . . ?
C62 C61 C66 118.1(3) . . ?
C62 C61 C60 122.1(2) . . ?
C20 C48 H48 107.8 . . ?
C20 C48 C49 112.5(2) . . ?
C20 C48 C53 110.7(2) . . ?
C49 C48 H48 107.8 . . ?
C53 C48 H48 107.8 . . ?
C53 C48 C49 110.0(2) . . ?
C4 C54 C60 120.8(2) . . ?
C55 C54 C4 118.3(2) . . ?
C55 C54 C60 120.8(2) . . ?
C57 C58 C4 117.5(2) . . ?
C57 C58 C86 118.2(2) . . ?
C4 C58 C86 124.4(2) . . ?
C61 C60 C54 110.9(2) . . ?
C61 C60 H60 106.3 . . ?
C54 C60 H60 106.3 . . ?
C67 C60 C61 116.5(2) . . ?
C67 C60 C54 109.9(2) . . ?
C67 C60 H60 106.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C47 C42 C35 121.8(2) . . ?
C47 C42 C43 118.6(3) . . ?
C43 C42 C35 119.7(3) . . ?
C56 C73 H73 106.8 . . ?
C56 C73 C74 111.2(2) . . ?
C74 C73 H73 106.8 . . ?
C80 C73 C56 113.6(2) . . ?
C80 C73 H73 106.8 . . ?
C80 C73 C74 111.2(2) . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C48 C49 C50 111.6(3) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C68 C67 C60 124.4(3) . . ?
C68 C67 C72 118.2(3) . . ?
C72 C67 C60 117.4(2) . . ?
C79 C74 C73 122.1(3) . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 C79 118.6(3) . . ?
C58 C86 H86 108.0 . . ?
C58 C86 C87 110.8(2) . . ?
C58 C86 C91 111.9(2) . . ?
C87 C86 H86 108.0 . . ?
C91 C86 H86 108.0 . . ?
C91 C86 C87 109.9(2) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.7 . . ?
C12 C7 C8 115.7(3) . . ?
C12 C7 C6 115.9(3) . . ?
C8 C7 C6 128.4(3) . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C5 117.2(3) . . ?
C5 C14 H14 121.4 . . ?
C29 C34 H34 119.7 . . ?
C29 C34 C33 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C85 C80 C73 118.3(3) . . ?
C85 C80 C81 118.0(3) . . ?
C81 C80 C73 123.7(3) . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.3(3) . . ?
C69 C68 H68 119.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C10 C9 H9 118.6 . . ?
C8 C9 C10 122.8(3) . . ?
C8 C9 H9 118.6 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 C88 110.8(3) . . ?
H87A C87 H87B 108.1 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C48 C53 H53A 109.2 . . ?
C48 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C52 C53 C48 112.2(2) . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C36 C41 H41 119.4 . . ?
C36 C41 C40 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.5(3) . . ?
C45 C46 H46 120.2 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C74 C79 H79 119.7 . . ?
C78 C79 C74 120.6(3) . . ?
C78 C79 H79 119.7 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C51 C52 C53 111.6(3) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 111.4(3) . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.0(3) . . ?
C76 C75 H75 119.5 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C50 C51 C52 110.1(3) . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C65 C64 C63 119.1(3) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.1(3) . . ?
C70 C71 H71 120.0 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.3(3) . . ?
C71 C72 H72 119.3 . . ?
H90A C90 H90B 107.9 . . ?
C91 C90 H90A 109.3 . . ?
C91 C90 H90B 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C89 C90 H90B 109.3 . . ?
C89 C90 C91 111.8(3) . . ?
C80 C85 H85 119.5 . . ?
C84 C85 C80 121.1(4) . . ?
C84 C85 H85 119.5 . . ?
C14 C5 H5 118.5 . . ?
C6 C5 C14 123.0(3) . . ?
C6 C5 H5 118.5 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.6(3) . . ?
C70 C69 H69 119.7 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40 119.9 . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C86 C91 C90 112.8(3) . . ?
C86 C91 H91A 109.0 . . ?
C86 C91 H91B 109.0 . . ?
C90 C91 H91A 109.0 . . ?
C90 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C71 C70 H70 120.3 . . ?
C69 C70 C71 119.5(3) . . ?
C69 C70 H70 120.3 . . ?
C79 C78 H78 119.9 . . ?
C77 C78 C79 120.2(3) . . ?
C77 C78 H78 119.9 . . ?
C85 C84 H84 119.8 . . ?
C83 C84 C85 120.4(4) . . ?
C83 C84 H84 119.8 . . ?
C87 C88 H88A 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C89 C88 C87 111.3(3) . . ?
C89 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C78 C77 H77 120.2 . . ?
C78 C77 C76 119.5(3) . . ?
C76 C77 H77 120.2 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
C88 C89 C90 112.7(3) . . ?
C88 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(4) . . ?
C82 C81 H81 119.9 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.1(4) . . ?
C77 C76 H76 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0(4) . . ?
C82 C83 H83 120.0 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 C81 120.2(4) . . ?
C83 C82 H82 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C2 C13 -175.4(2) . . . . ?
Ni1 N2 C2 C1 7.2(3) . . . . ?
Ni1 N2 C3 C16 -85.7(3) . . . . ?
Ni1 N2 C3 C20 93.1(3) . . . . ?
Ni1 N1 C1 C2 -0.1(3) . . . . ?
Ni1 N1 C1 C11 -179.4(2) . . . . ?
Ni1 N1 C4 C54 -84.9(3) . . . . ?
Ni1 N1 C4 C58 94.7(3) . . . . ?
N2 C2 C13 C12 -175.0(3) . . . . ?
N2 C2 C13 C14 5.1(5) . . . . ?
N2 C2 C1 N1 -5.1(3) . . . . ?
N2 C2 C1 C11 174.4(2) . . . . ?
N2 C3 C16 C17 179.7(2) . . . . ?
N2 C3 C16 C22 -4.2(3) . . . . ?
N2 C3 C20 C19 176.9(2) . . . . ?
N2 C3 C20 C48 -3.1(4) . . . . ?
N1 C4 C54 C55 -177.6(2) . . . . ?
N1 C4 C54 C60 1.2(4) . . . . ?
N1 C4 C58 C57 177.8(3) . . . . ?
N1 C4 C58 C86 -2.4(4) . . . . ?
C2 N2 C3 C16 93.7(3) . . . . ?
C2 N2 C3 C20 -87.5(3) . . . . ?
C2 C13 C12 C11 -0.6(3) . . . . ?
C2 C13 C12 C7 178.4(2) . . . . ?
C2 C13 C14 C5 178.7(3) . . . . ?
C13 C2 C1 N1 176.9(2) . . . . ?
C13 C2 C1 C11 -3.7(3) . . . . ?
C13 C12 C7 C8 -175.9(3) . . . . ?
C13 C12 C7 C6 3.1(4) . . . . ?
C13 C14 C5 C6 2.6(5) . . . . ?
C3 N2 C2 C13 5.1(4) . . . . ?
C3 N2 C2 C1 -172.3(2) . . . . ?
C3 C16 C22 C23 -78.6(3) . . . . ?
C3 C16 C22 C29 153.6(2) . . . . ?
C3 C20 C48 C49 110.2(3) . . . . ?
C3 C20 C48 C53 -126.3(3) . . . . ?
C11 C10 C9 C8 1.3(5) . . . . ?
C11 C12 C7 C8 3.1(4) . . . . ?
C11 C12 C7 C6 -178.0(3) . . . . ?
C19 C20 C48 C49 -69.9(3) . . . . ?
C19 C20 C48 C53 53.6(3) . . . . ?
C23 C28 C27 C26 -1.6(4) . . . . ?
C23 C22 C29 C30 -37.7(4) . . . . ?
C23 C22 C29 C34 143.7(3) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C17 C16 C22 C23 97.5(3) . . . . ?
C17 C16 C22 C29 -30.3(3) . . . . ?
C57 C56 C55 C54 -1.6(5) . . . . ?
C57 C56 C73 C74 -37.6(4) . . . . ?
C57 C56 C73 C80 88.8(3) . . . . ?
C57 C58 C86 C87 64.7(4) . . . . ?
C57 C58 C86 C91 -58.4(4) . . . . ?
C35 C36 C37 C38 177.0(3) . . . . ?
C35 C36 C41 C40 -177.4(3) . . . . ?
C35 C42 C43 C44 -178.9(3) . . . . ?
C16 C3 C20 C19 -4.3(4) . . . . ?
C16 C3 C20 C48 175.6(2) . . . . ?
C16 C17 C18 C19 -2.4(4) . . . . ?
C16 C17 C18 C35 175.8(2) . . . . ?
C16 C22 C29 C30 88.0(3) . . . . ?
C16 C22 C29 C34 -90.5(3) . . . . ?
C18 C19 C20 C3 4.6(4) . . . . ?
C18 C19 C20 C48 -175.4(2) . . . . ?
C18 C17 C16 C3 2.6(4) . . . . ?
C18 C17 C16 C22 -173.6(2) . . . . ?
C18 C35 C36 C37 -90.0(3) . . . . ?
C18 C35 C36 C41 87.1(3) . . . . ?
C18 C35 C42 C47 45.9(3) . . . . ?
C18 C35 C42 C43 -134.4(3) . . . . ?
C66 C61 C60 C54 126.8(3) . . . . ?
C66 C61 C60 C67 -106.5(3) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
C66 C65 C64 C63 0.1(5) . . . . ?
C1 N1 C4 C54 92.7(3) . . . . ?
C1 N1 C4 C58 -87.7(3) . . . . ?
C1 C2 C13 C12 2.6(3) . . . . ?
C1 C2 C13 C14 -177.4(3) . . . . ?
C1 C11 C10 C9 178.0(3) . . . . ?
C1 C11 C12 C13 -1.7(3) . . . . ?
C1 C11 C12 C7 179.2(2) . . . . ?
C20 C3 C16 C17 0.9(4) . . . . ?
C20 C3 C16 C22 177.0(2) . . . . ?
C20 C19 C18 C17 -1.3(4) . . . . ?
C20 C19 C18 C35 -179.6(2) . . . . ?
C20 C48 C49 C50 177.7(2) . . . . ?
C20 C48 C53 C52 -178.4(2) . . . . ?
C28 C23 C22 C16 128.2(2) . . . . ?
C28 C23 C22 C29 -104.6(3) . . . . ?
C28 C23 C24 C25 1.1(4) . . . . ?
C28 C27 C26 C25 1.2(5) . . . . ?
C10 C11 C1 N1 4.3(5) . . . . ?
C10 C11 C1 C2 -175.0(3) . . . . ?
C10 C11 C12 C13 176.8(2) . . . . ?
C10 C11 C12 C7 -2.2(4) . . . . ?
C10 C9 C8 C7 -0.3(5) . . . . ?
C56 C57 C58 C4 0.2(5) . . . . ?
C56 C57 C58 C86 -179.5(3) . . . . ?
C56 C55 C54 C4 -0.6(4) . . . . ?
C56 C55 C54 C60 -179.4(3) . . . . ?
C56 C73 C74 C79 96.8(3) . . . . ?
C56 C73 C74 C75 -81.3(3) . . . . ?
C56 C73 C80 C85 164.9(3) . . . . ?
C56 C73 C80 C81 -18.0(4) . . . . ?
C22 C23 C28 C27 -178.2(2) . . . . ?
C22 C23 C24 C25 179.7(3) . . . . ?
C22 C29 C30 C31 -177.5(3) . . . . ?
C22 C29 C34 C33 178.5(3) . . . . ?
C12 C13 C14 C5 -1.3(4) . . . . ?
C12 C11 C1 N1 -177.4(3) . . . . ?
C12 C11 C1 C2 3.3(3) . . . . ?
C12 C11 C10 C9 -0.1(4) . . . . ?
C12 C7 C8 C9 -1.8(5) . . . . ?
C12 C7 C6 C5 -1.7(5) . . . . ?
C4 N1 C1 C2 -178.2(2) . . . . ?
C4 N1 C1 C11 2.5(4) . . . . ?
C4 C54 C60 C61 -84.3(3) . . . . ?
C4 C54 C60 C67 145.3(3) . . . . ?
C4 C58 C86 C87 -115.1(3) . . . . ?
C4 C58 C86 C91 121.9(3) . . . . ?
C36 C35 C18 C19 -166.7(2) . . . . ?
C36 C35 C18 C17 15.0(4) . . . . ?
C36 C35 C42 C47 -80.9(3) . . . . ?
C36 C35 C42 C43 98.8(3) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C36 C41 C40 C39 -0.2(6) . . . . ?
C55 C56 C73 C74 143.5(3) . . . . ?
C55 C56 C73 C80 -90.2(3) . . . . ?
C55 C54 C60 C61 94.5(3) . . . . ?
C55 C54 C60 C67 -35.8(3) . . . . ?
C47 C42 C43 C44 0.8(4) . . . . ?
C47 C46 C45 C44 0.0(5) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C29 C34 C33 C32 -0.7(5) . . . . ?
C61 C66 C65 C64 -1.4(5) . . . . ?
C61 C60 C67 C68 -14.5(4) . . . . ?
C61 C60 C67 C72 168.2(3) . . . . ?
C61 C62 C63 C64 -0.9(5) . . . . ?
C48 C49 C50 C51 -56.9(4) . . . . ?
C48 C53 C52 C51 55.6(4) . . . . ?
C54 C4 C58 C57 -2.6(4) . . . . ?
C54 C4 C58 C86 177.2(3) . . . . ?
C54 C60 C67 C68 112.8(3) . . . . ?
C54 C60 C67 C72 -64.5(3) . . . . ?
C58 C57 C56 C55 1.8(5) . . . . ?
C58 C57 C56 C73 -177.1(3) . . . . ?
C58 C4 C54 C55 2.7(4) . . . . ?
C58 C4 C54 C60 -178.4(3) . . . . ?
C58 C86 C87 C88 -180.0(3) . . . . ?
C58 C86 C91 C90 177.3(3) . . . . ?
C60 C61 C62 C63 176.5(3) . . . . ?
C60 C67 C68 C69 -174.4(3) . . . . ?
C60 C67 C72 C71 174.8(3) . . . . ?
C24 C23 C28 C27 0.5(4) . . . . ?
C24 C23 C22 C16 -50.4(3) . . . . ?
C24 C23 C22 C29 76.8(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C42 C35 C18 C19 65.6(3) . . . . ?
C42 C35 C18 C17 -112.6(3) . . . . ?
C42 C35 C36 C37 35.7(4) . . . . ?
C42 C35 C36 C41 -147.1(3) . . . . ?
C42 C47 C46 C45 1.2(5) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C73 C56 C55 C54 177.3(3) . . . . ?
C73 C74 C79 C78 -177.2(3) . . . . ?
C73 C74 C75 C76 178.5(3) . . . . ?
C73 C80 C85 C84 176.9(3) . . . . ?
C73 C80 C81 C82 -176.4(4) . . . . ?
C49 C48 C53 C52 -53.5(3) . . . . ?
C49 C50 C51 C52 57.3(4) . . . . ?
C67 C68 C69 C70 -0.7(5) . . . . ?
C74 C73 C80 C85 -68.7(3) . . . . ?
C74 C73 C80 C81 108.4(3) . . . . ?
C74 C79 C78 C77 -1.0(5) . . . . ?
C74 C75 C76 C77 -1.5(6) . . . . ?
C86 C87 C88 C89 57.1(4) . . . . ?
C37 C36 C41 C40 -0.1(5) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
C62 C61 C60 C54 -50.1(3) . . . . ?
C62 C61 C60 C67 76.7(3) . . . . ?
C62 C63 C64 C65 1.1(5) . . . . ?
C65 C66 C61 C60 -175.4(3) . . . . ?
C65 C66 C61 C62 1.6(4) . . . . ?
C14 C13 C12 C11 179.4(2) . . . . ?
C14 C13 C12 C7 -1.6(4) . . . . ?
C14 C5 C6 C7 -1.1(5) . . . . ?
C34 C29 C30 C31 1.1(5) . . . . ?
C34 C33 C32 C31 0.7(6) . . . . ?
C80 C73 C74 C79 -30.8(4) . . . . ?
C80 C73 C74 C75 151.0(3) . . . . ?
C80 C85 C84 C83 0.2(6) . . . . ?
C80 C81 C82 C83 -0.9(7) . . . . ?
C68 C67 C72 C71 -2.6(5) . . . . ?
C68 C69 C70 C71 -1.7(6) . . . . ?
C87 C86 C91 C90 53.8(3) . . . . ?
C87 C88 C89 C90 -55.4(4) . . . . ?
C53 C48 C49 C50 53.9(3) . . . . ?
C53 C52 C51 C50 -56.6(4) . . . . ?
C41 C36 C37 C38 -0.2(4) . . . . ?
C41 C40 C39 C38 0.8(6) . . . . ?
C46 C47 C42 C35 178.1(3) . . . . ?
C46 C47 C42 C43 -1.6(4) . . . . ?
C46 C45 C44 C43 -0.8(5) . . . . ?
C79 C74 C75 C76 0.3(5) . . . . ?
C79 C78 C77 C76 -0.2(5) . . . . ?
C8 C7 C6 C5 177.1(3) . . . . ?
C75 C74 C79 C78 0.9(4) . . . . ?
C33 C32 C31 C30 0.3(6) . . . . ?
C72 C67 C68 C69 2.8(4) . . . . ?
C72 C71 C70 C69 1.9(6) . . . . ?
C85 C80 C81 C82 0.7(6) . . . . ?
C85 C84 C83 C82 -0.4(7) . . . . ?
C40 C39 C38 C37 -1.1(6) . . . . ?
C6 C7 C8 C9 179.4(3) . . . . ?
C91 C86 C87 C88 -55.8(3) . . . . ?
C91 C90 C89 C88 52.5(4) . . . . ?
C70 C71 C72 C67 0.3(6) . . . . ?
C78 C77 C76 C75 1.4(6) . . . . ?
C84 C83 C82 C81 0.8(8) . . . . ?
C89 C90 C91 C86 -52.0(4) . . . . ?
C81 C80 C85 C84 -0.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 736Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.25[CH2Cl2] per Unit Cell 
which account for 210 electrons 
per unit cell.
;
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 0.273 0.666 0.405 184.3 37.6 '1.25 dichloromethane'
2 0.273 0.834 0.905 184.3 39.7 '1.25 dichloromethane'
3 0.727 0.166 0.095 184.3 36.8 '1.25 dichloromethane'
4 0.727 0.334 0.595 184.3 38.8 '1.25 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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.811
