# Supplementary Information (SI) 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_tx14934a_auto
_database_code_depnum_ccdc_archive 'CCDC 2372213'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_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         'C66 H54 Br2 N2 Ni [+solvent]'
_chemical_formula_sum            'C66 H54 Br2 N2 Ni [+solvent]'
_chemical_formula_weight         1093.61
_chemical_absolute_configuration ?
_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 0.0181 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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   17.2648(2)
_cell_length_b                   21.1889(2)
_cell_length_c                   14.87016(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.1506(11)
_cell_angle_gamma                90
_cell_volume                     5436.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21309
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.7410
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40915
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.769
_diffrn_reflns_theta_min         2.085
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  25.00   0.50    0.94    --  -46.66  76.00  95.00   80
  2  ω   -103.00 -70.00   0.50    0.94    --  -46.66 -76.00 -31.00   66
  3  ω    -24.00  68.00   0.50    0.94    --   46.66 -76.00 -31.00  184
  4  ω     53.00 104.00   0.50    0.94    --   46.66  76.00  95.00  102
  5  ω   -152.00-127.00   0.50    3.75    -- -104.50 -76.00 -31.00   50
  6  ω    -92.00 -66.00   0.50    3.75    -- -104.50  76.00  95.00   52
  7  ω     38.00 105.00   0.50    3.75    --  108.85 -76.00 -31.00  134
  8  ω     97.00 167.00   0.50    3.75    --  108.85  76.00  95.00  140
  9  ω    -22.00  29.00   0.50    0.94    --  -46.66  19.00  90.00  102
 10  ω    -14.00  27.00   0.50    0.94    --  -46.66  38.00 -90.00   82
 11  ω    -23.00  29.00   0.50    0.94    --  -46.66  19.00-120.00  104
 12  ω   -121.00 -82.00   0.50    3.75    -- -104.50 -77.00  60.00   78
 13  ω   -169.00-129.00   0.50    3.75    -- -104.50 -77.00  60.00   80
 14  ω    -67.00 -33.00   0.50    3.75    -- -104.50  61.00-120.00   68
 15  ω   -173.00 -97.00   0.50    3.75    -- -104.50 -45.00   0.00  152
 16  ω    -67.00 -40.00   0.50    3.75    -- -104.50  61.00 -60.00   54
 17  ω   -118.00 -88.00   0.50    3.75    -- -104.50 -61.00  90.00   60
 18  ω   -169.00 -96.00   0.50    3.75    -- -104.50 -61.00  30.00  146
 19  ω   -162.00-136.00   0.50    3.75    -- -104.50 -61.00  90.00   52
 20  ω     42.00  75.00   0.50    3.75    --  108.85 -61.00  30.00   66
 21  ω    106.00 177.00   0.50    3.75    --  108.85  30.00  60.00  142
 22  ω     36.00  68.00   0.50    3.75    --  108.85 -61.00 120.00   64
 23  ω     37.00  67.00   0.50    3.75    --  108.85 -61.00  60.00   60
 24  ω     75.00 100.00   0.50    3.75    --  108.85 -94.00  30.00   50
 25  ω     56.00  82.00   0.50    3.75    --  108.85 -94.00-120.00   52
 26  ω     37.00 105.00   0.50    3.75    --  108.85 -94.00-180.00  136
;
_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      -0.0629894000
_diffrn_orient_matrix_UB_12      -0.0507625000
_diffrn_orient_matrix_UB_13      -0.0152870000
_diffrn_orient_matrix_UB_21      0.0260660000
_diffrn_orient_matrix_UB_22      -0.0321845000
_diffrn_orient_matrix_UB_23      0.0889893000
_diffrn_orient_matrix_UB_31      -0.0576283000
_diffrn_orient_matrix_UB_32      0.0409536000
_diffrn_orient_matrix_UB_33      0.0509427000
_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         0.669
_reflns_Friedel_fraction_full    0.720
_reflns_Friedel_fraction_max     0.643
_reflns_number_gt                17295
_reflns_number_total             18584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.024(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         18584
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+2.7214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C96(H96), C111(H111), C43(H43), C75(H75), C7(H7), C72(H72), C28(H28),
 C139(H139)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C50(H50A,H50B), C35(H35A,H35B), C51(H51A,H51B), C82(H82A,
 H82B), C15(H15A,H15B), C83(H83A,H83B), C14(H14A,H14B), C119(H11A,H11B),
 C103(H10A,H10B), C118(H11C,H11D), C104(H10C,H10D)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C41(H41), C56(H56), C20(H20), C91(H91), C95(H95), C23(H23),
 C70(H70), C53(H53), C30(H30), C45(H45), C9(H9), C69(H69), C137(H137), C88(H88),
  C48(H48), C87(H87), C46(H46), C77(H77), C17(H17), C47(H47), C68(H68),
 C40(H40), C135(H135), C10(H10), C55(H55), C54(H54), C79(H79), C78(H78),
 C12(H12), C109(H109), C136(H136), C113(H113), C38(H38), C19(H19), C33(H33),
 C80(H80), C64(H64), C31(H31), C114(H114), C133(H133), C18(H18), C131(H131),
 C32(H32), C39(H39), C11(H11), C107(H107), C86(H86), C116(H116), C85(H85),
 C108(H108), C132(H132), C115(H115), C106(H106), C65(H65), C122(H122), C66(H66),
  C98(H98), C124(H124), C101(H101), C100(H100), C99(H99), C123(H123), C3(H3)
2.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C140(H14C,H14D,H14E), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.56809(4) 0.66300(3) 0.11415(4) 0.03849(15) Uani 1 1 d . . . . .
Br2 Br 0.56390(4) 0.84650(3) 0.16710(4) 0.04259(17) Uani 1 1 d . . . . .
Br3 Br 0.00490(4) 0.74406(4) 0.82983(6) 0.05146(19) Uani 1 1 d . . . . .
Br4 Br 0.02720(5) 0.89792(5) 0.65218(6) 0.0635(2) Uani 1 1 d . . . . .
Ni5 Ni 0.63719(6) 0.75386(4) 0.15604(6) 0.0282(2) Uani 1 1 d . . . . .
Ni6 Ni 0.07226(6) 0.82772(5) 0.76411(7) 0.0377(2) Uani 1 1 d . . . . .
N71 N 0.7369(3) 0.75439(19) 0.0890(3) 0.0272(9) Uani 1 1 d . . . . .
N58 N 0.7121(3) 0.74948(17) 0.2650(3) 0.0203(8) Uani 1 1 d . . . . .
N125 N 0.1841(3) 0.7998(2) 0.7487(3) 0.0269(9) Uani 1 1 d . . . . .
C94 C 0.2218(3) 0.6917(2) 0.7090(4) 0.0277(11) Uani 1 1 d . . . . .
C42 C 0.6823(3) 0.8053(2) 0.6920(3) 0.0256(10) Uani 1 1 d . . . . .
C57 C 0.6399(3) 0.5738(2) 0.3869(3) 0.0264(11) Uani 1 1 d . . . . .
C93 C 0.2150(3) 0.7564(2) 0.6861(4) 0.0262(11) Uani 1 1 d . . . . .
C62 C 0.7824(3) 0.7473(2) 0.2414(3) 0.0238(10) Uani 1 1 d . . . . .
C27 C 0.6833(3) 0.8019(2) 0.4994(3) 0.0237(10) Uani 1 1 d . . . . .
H27 H 0.681714 0.839984 0.533077 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6199(4) 0.8442(3) 0.7086(4) 0.0323(12) Uani 1 1 d . . . . .
H41 H 0.569492 0.830418 0.689964 0.039 Uiso 1 1 calc R U . . .
N138 N 0.1188(3) 0.8779(2) 0.8672(4) 0.0379(11) Uani 1 1 d . . . . .
C56 C 0.5637(4) 0.5625(2) 0.3568(4) 0.0322(12) Uani 1 1 d . . . . .
H56 H 0.540649 0.590330 0.313353 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7570(3) 0.8262(3) 0.7170(4) 0.0288(11) Uani 1 1 d . . . . .
C25 C 0.6974(3) 0.7480(2) 0.3592(3) 0.0212(9) Uani 1 1 d . . . . .
C21 C 0.7818(4) 0.8845(2) 0.3209(4) 0.0282(11) Uani 1 1 d . . . . .
C63 C 0.7965(4) 0.7494(2) 0.1426(3) 0.0280(11) Uani 1 1 d . . . . .
C92 C 0.2358(3) 0.7790(2) 0.6011(4) 0.0265(10) Uani 1 1 d . . . . .
C20 C 0.7855(4) 0.8931(2) 0.2275(4) 0.0339(13) Uani 1 1 d . . . . .
H20 H 0.739873 0.888564 0.190299 0.041 Uiso 1 1 calc R U . . .
C91 C 0.2630(4) 0.7348(2) 0.5397(4) 0.0286(11) Uani 1 1 d . . . . .
H91 H 0.276330 0.748681 0.481484 0.034 Uiso 1 1 calc R U . . .
C129 C 0.2292(3) 0.8252(2) 0.8093(4) 0.0259(10) Uani 1 1 d . . . . .
C95 C 0.2487(4) 0.6506(2) 0.6455(4) 0.0304(11) Uani 1 1 d . . . . .
H95 H 0.252158 0.606962 0.659607 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6842(3) 0.6896(2) 0.4010(3) 0.0203(9) Uani 1 1 d . . . . .
C23 C 0.6715(3) 0.6890(2) 0.4926(3) 0.0229(10) Uani 1 1 d . . . . .
H23 H 0.661227 0.650060 0.521358 0.028 Uiso 1 1 calc R U . . .
C96 C 0.3056(4) 0.6239(3) 0.4939(4) 0.0344(13) Uani 1 1 d . . . . .
H96 H 0.260670 0.608843 0.455222 0.041 Uiso 1 1 calc R U . . .
C70 C 0.8817(4) 0.7382(3) 0.3793(4) 0.0341(12) Uani 1 1 d . . . . .
H70 H 0.845470 0.739568 0.425704 0.041 Uiso 1 1 calc R U . . .
C60 C 0.9129(4) 0.7408(3) 0.2221(4) 0.0335(12) Uani 1 1 d . . . . .
C26 C 0.6957(3) 0.8053(2) 0.4068(3) 0.0214(10) Uani 1 1 d . . . . .
C111 C 0.1946(4) 0.6668(3) 0.8006(4) 0.0303(11) Uani 1 1 d . . . . .
H111 H 0.143274 0.687336 0.809595 0.036 Uiso 1 1 calc R U . . .
C130 C 0.3117(3) 0.8225(2) 0.8318(4) 0.0279(11) Uani 1 1 d . . . . .
C61 C 0.8571(4) 0.7420(3) 0.2886(4) 0.0292(11) Uani 1 1 d . . . . .
C53 C 0.6292(4) 0.4824(3) 0.4816(4) 0.0387(14) Uani 1 1 d . . . . .
H53 H 0.651784 0.453908 0.524292 0.046 Uiso 1 1 calc R U . . .
C110 C 0.3387(4) 0.5651(3) 0.5401(4) 0.0363(13) Uani 1 1 d . . . . .
C34 C 0.7838(4) 0.6786(3) 0.6867(4) 0.0372(14) Uani 1 1 d . . . . .
C90 C 0.2711(3) 0.6709(2) 0.5615(4) 0.0274(11) Uani 1 1 d . . . . .
C30 C 0.6610(5) 0.6380(3) 0.7266(4) 0.0423(15) Uani 1 1 d . . . . .
H30 H 0.606390 0.642966 0.728968 0.051 Uiso 1 1 calc R U . . .
C43 C 0.6808(3) 0.6288(2) 0.3440(3) 0.0229(10) Uani 1 1 d . . . . .
H43 H 0.647548 0.639773 0.289696 0.027 Uiso 1 1 calc R U . . .
C36 C 0.8313(4) 0.7909(3) 0.7060(5) 0.0416(14) Uani 1 1 d . . . . .
H36A H 0.851883 0.779956 0.767083 0.050 Uiso 1 1 calc R U . . .
H36B H 0.868646 0.820663 0.680122 0.050 Uiso 1 1 calc R U . . .
C75 C 0.2278(4) 0.8491(3) 0.5743(4) 0.0304(11) Uani 1 1 d . . . . .
H75 H 0.174784 0.861901 0.592232 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6743(4) 0.5328(2) 0.4517(4) 0.0311(12) Uani 1 1 d . . . . .
C45 C 0.7650(4) 0.6042(2) 0.2129(3) 0.0272(11) Uani 1 1 d . . . . .
H45 H 0.721276 0.613493 0.174451 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5957(4) 0.9397(3) 0.3990(4) 0.0357(13) Uani 1 1 d . . . . .
H9 H 0.567018 0.917931 0.352902 0.043 Uiso 1 1 calc R U . . .
C127 C 0.2553(4) 0.8910(3) 0.9371(4) 0.0359(13) Uani 1 1 d . . . . .
C69 C 0.9605(4) 0.7323(3) 0.3994(5) 0.0418(15) Uani 1 1 d . . . . .
H69 H 0.977398 0.729558 0.460827 0.050 Uiso 1 1 calc R U . . .
C89 C 0.2280(4) 0.8582(3) 0.4729(4) 0.0344(13) Uani 1 1 d . . . . .
C7 C 0.7034(3) 0.8695(2) 0.3599(3) 0.0255(11) Uani 1 1 d . . . . .
H7 H 0.666569 0.867253 0.306431 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6728(4) 0.9236(2) 0.4170(3) 0.0286(11) Uani 1 1 d . . . . .
C137 C 0.3740(3) 0.7926(3) 0.7965(4) 0.0304(11) Uani 1 1 d . . . . .
H137 H 0.367646 0.766401 0.744890 0.037 Uiso 1 1 calc R U . . .
C126 C 0.3234(4) 0.8618(3) 0.9075(4) 0.0327(12) Uani 1 1 d . . . . .
C128 C 0.1930(4) 0.8687(3) 0.8757(4) 0.0312(12) Uani 1 1 d . . . . .
C76 C 0.2842(4) 0.8923(2) 0.6286(4) 0.0332(13) Uani 1 1 d . . . . .
C50 C 0.8126(4) 0.5870(3) 0.4630(4) 0.0338(12) Uani 1 1 d . . . . .
H50A H 0.793357 0.628134 0.484522 0.041 Uiso 1 1 calc R U . . .
H50B H 0.864059 0.579419 0.492598 0.041 Uiso 1 1 calc R U . . .
C81 C 0.3642(4) 0.8897(3) 0.6202(4) 0.0356(13) Uani 1 1 d . . . . .
C35 C 0.8327(4) 0.7308(3) 0.6498(4) 0.0386(14) Uani 1 1 d . . . . .
H35A H 0.813941 0.740645 0.587676 0.046 Uiso 1 1 calc R U . . .
H35B H 0.886932 0.715882 0.646996 0.046 Uiso 1 1 calc R U . . .
C72 C 0.7431(4) 0.7570(3) -0.0096(4) 0.0377(14) Uani 1 1 d . . . . .
H72 H 0.790942 0.780960 -0.023910 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6636(4) 0.7421(2) 0.6452(3) 0.0265(11) Uani 1 1 d . . . . .
H28 H 0.607005 0.734922 0.653208 0.032 Uiso 1 1 calc R U . . .
C88 C 0.1550(4) 0.8537(3) 0.4285(4) 0.0425(15) Uani 1 1 d . . . . .
H88 H 0.110650 0.848013 0.463493 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7585(3) 0.6077(2) 0.3066(3) 0.0243(10) Uani 1 1 d . . . . .
C48 C 0.8905(4) 0.5744(3) 0.3235(5) 0.0380(13) Uani 1 1 d . . . . .
H48 H 0.934052 0.563380 0.361190 0.046 Uiso 1 1 calc R U . . .
C67 C 0.9922(4) 0.7351(4) 0.2427(5) 0.0468(15) Uani 1 1 d . . . . .
C87 C 0.1448(5) 0.8573(4) 0.3356(5) 0.0534(19) Uani 1 1 d . . . . .
H87 H 0.094583 0.854260 0.307618 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7044(4) 0.6851(2) 0.6883(3) 0.0309(12) Uani 1 1 d . . . . .
C22 C 0.6734(3) 0.7447(2) 0.5436(3) 0.0230(10) Uani 1 1 d . . . . .
C59 C 0.8805(4) 0.7447(3) 0.1329(4) 0.0363(13) Uani 1 1 d . . . . .
C46 C 0.8340(4) 0.5875(3) 0.1761(4) 0.0369(13) Uani 1 1 d . . . . .
H46 H 0.837607 0.585238 0.112570 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7570(4) 0.5351(3) 0.4909(4) 0.0373(13) Uani 1 1 d . . . . .
H51A H 0.781580 0.494185 0.476962 0.045 Uiso 1 1 calc R U . . .
H51B H 0.753812 0.537267 0.557152 0.045 Uiso 1 1 calc R U . . .
C84 C 0.2926(4) 0.8665(3) 0.4211(4) 0.0386(14) Uani 1 1 d . . . . .
C77 C 0.2525(4) 0.9348(3) 0.6894(4) 0.0394(14) Uani 1 1 d . . . . .
H77 H 0.197887 0.939021 0.691931 0.047 Uiso 1 1 calc R U . . .
C112 C 0.2450(4) 0.6842(3) 0.8830(4) 0.0330(12) Uani 1 1 d . . . . .
C82 C 0.3993(4) 0.8506(3) 0.5484(5) 0.0423(15) Uani 1 1 d . . . . .
H82A H 0.382511 0.806171 0.555132 0.051 Uiso 1 1 calc R U . . .
H82B H 0.456411 0.851768 0.556479 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9187(5) 0.9064(3) 0.3346(6) 0.0474(16) Uani 1 1 d . . . . .
H17 H 0.964735 0.910895 0.371138 0.057 Uiso 1 1 calc R U . . .
C47 C 0.8977(4) 0.5742(3) 0.2310(5) 0.0422(15) Uani 1 1 d . . . . .
H47 H 0.946183 0.564880 0.205819 0.051 Uiso 1 1 calc R U . . .
C68 C 1.0150(4) 0.7302(4) 0.3348(6) 0.0493(17) Uani 1 1 d . . . . .
H68 H 1.068223 0.725415 0.351916 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6276(5) 0.9023(3) 0.7511(4) 0.0456(17) Uani 1 1 d . . . . .
H40 H 0.583271 0.926950 0.763177 0.055 Uiso 1 1 calc R U . . .
C135 C 0.4589(4) 0.8398(3) 0.9130(5) 0.0440(16) Uani 1 1 d . . . . .
H135 H 0.509455 0.845003 0.939328 0.053 Uiso 1 1 calc R U . . .
C121 C 0.1784(5) 0.5962(3) 0.7975(5) 0.0472(17) Uani 1 1 d . . . . .
C10 C 0.5600(5) 0.9867(3) 0.4467(6) 0.0502(17) Uani 1 1 d . . . . .
H10 H 0.506961 0.996506 0.434621 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5205(4) 0.5129(3) 0.3873(5) 0.0448(15) Uani 1 1 d . . . . .
H55 H 0.468872 0.506200 0.364838 0.054 Uiso 1 1 calc R U . . .
C74 C 0.6738(5) 0.7909(4) -0.0507(4) 0.0524(19) Uani 1 1 d . . . . .
H74A H 0.626427 0.768361 -0.035799 0.079 Uiso 1 1 calc R U . . .
H74B H 0.677972 0.792459 -0.116176 0.079 Uiso 1 1 calc R U . . .
H74C H 0.672024 0.833948 -0.026771 0.079 Uiso 1 1 calc R U . . .
C49 C 0.8213(4) 0.5903(2) 0.3627(4) 0.0301(12) Uani 1 1 d . . . . .
C54 C 0.5542(5) 0.4724(3) 0.4521(5) 0.0497(17) Uani 1 1 d . . . . .
H54 H 0.525342 0.438363 0.475364 0.060 Uiso 1 1 calc R U . . .
C79 C 0.3796(5) 0.9666(3) 0.7404(5) 0.0496(19) Uani 1 1 d . . . . .
H79 H 0.412598 0.990576 0.779886 0.059 Uiso 1 1 calc R U . . .
C78 C 0.3012(6) 0.9708(3) 0.7462(5) 0.0498(19) Uani 1 1 d . . . . .
H78 H 0.279527 0.998294 0.788991 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6790(5) 1.0035(3) 0.5302(5) 0.0506(18) Uani 1 1 d . . . . .
H12 H 0.707186 1.025780 0.576171 0.061 Uiso 1 1 calc R U . . .
C109 C 0.2886(5) 0.5123(3) 0.5413(5) 0.0487(17) Uani 1 1 d . . . . .
H109 H 0.238408 0.516132 0.513275 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7165(4) 0.9562(3) 0.4838(4) 0.0377(14) Uani 1 1 d . . . . .
C136 C 0.4481(4) 0.8016(3) 0.8387(5) 0.0383(13) Uani 1 1 d . . . . .
H136 H 0.491507 0.780609 0.815157 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8486(4) 0.8920(2) 0.3749(4) 0.0345(13) Uani 1 1 d . . . . .
C113 C 0.2111(5) 0.7199(3) 0.9494(4) 0.0442(16) Uani 1 1 d . . . . .
H113 H 0.157988 0.731481 0.943243 0.053 Uiso 1 1 calc R U . . .
C120 C 0.2336(6) 0.5493(3) 0.8066(5) 0.059(2) Uani 1 1 d . . . . .
C38 C 0.7644(5) 0.8853(3) 0.7580(4) 0.0432(16) Uani 1 1 d . . . . .
H38 H 0.814847 0.900092 0.774836 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8451(4) 0.8888(3) 0.4755(4) 0.0416(15) Uani 1 1 d . . . . .
H15A H 0.898377 0.888268 0.502433 0.050 Uiso 1 1 calc R U . . .
H15B H 0.819128 0.849121 0.492698 0.050 Uiso 1 1 calc R U . . .
C83 C 0.3764(5) 0.8732(3) 0.4537(5) 0.0461(15) Uani 1 1 d . . . . .
H83A H 0.390291 0.918458 0.449766 0.055 Uiso 1 1 calc R U . . .
H83B H 0.408791 0.850268 0.410971 0.055 Uiso 1 1 calc R U . . .
C134 C 0.3961(4) 0.8711(3) 0.9504(4) 0.0399(15) Uani 1 1 d . . . . .
C139 C 0.0783(5) 0.9204(3) 0.9288(5) 0.0474(16) Uani 1 1 d . . . . .
H139 H 0.098641 0.914066 0.991996 0.057 Uiso 1 1 calc R U . . .
C97 C 0.3582(6) 0.6569(3) 0.4316(5) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.8555(5) 0.9083(3) 0.1890(5) 0.0470(16) Uani 1 1 d . . . . .
H19 H 0.857232 0.914536 0.125887 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8184(5) 0.6242(3) 0.7225(5) 0.053(2) Uani 1 1 d . . . . .
H33 H 0.873078 0.619458 0.721709 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8009(4) 0.9450(3) 0.5124(4) 0.0449(16) Uani 1 1 d . . . . .
H14A H 0.803314 0.941386 0.578868 0.054 Uiso 1 1 calc R U . . .
H14B H 0.830008 0.983521 0.497144 0.054 Uiso 1 1 calc R U . . .
C80 C 0.4109(5) 0.9277(3) 0.6773(5) 0.0461(17) Uani 1 1 d . . . . .
H80 H 0.465527 0.926590 0.672151 0.055 Uiso 1 1 calc R U . . .
C64 C 0.9303(5) 0.7423(4) 0.0621(5) 0.058(2) Uani 1 1 d . . . . .
H64 H 0.911379 0.744882 0.001383 0.070 Uiso 1 1 calc R U . . .
C31 C 0.6954(7) 0.5835(3) 0.7615(5) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.664590 0.551255 0.786612 0.072 Uiso 1 1 calc R U . . .
C119 C 0.3194(6) 0.5565(4) 0.8219(5) 0.067(3) Uani 1 1 d . . . . .
H11A H 0.344476 0.532812 0.773467 0.080 Uiso 1 1 calc R U . . .
H11B H 0.333661 0.534854 0.879126 0.080 Uiso 1 1 calc R U . . .
C114 C 0.2559(7) 0.7388(4) 1.0261(5) 0.060(2) Uani 1 1 d . . . . .
H114 H 0.233639 0.763235 1.072078 0.072 Uiso 1 1 calc R U . . .
C133 C 0.3973(5) 0.9126(4) 1.0266(5) 0.0527(19) Uani 1 1 d . . . . .
H133 H 0.444825 0.920354 1.058921 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9216(5) 0.9143(4) 0.2417(6) 0.0545(19) Uani 1 1 d . . . . .
H18 H 0.969388 0.923813 0.215144 0.065 Uiso 1 1 calc R U . . .
C117 C 0.3217(4) 0.6646(3) 0.8931(5) 0.0457(16) Uani 1 1 d . . . . .
C131 C 0.2599(5) 0.9319(3) 1.0096(5) 0.0518(18) Uani 1 1 d . . . . .
H131 H 0.215175 0.953161 1.029336 0.062 Uiso 1 1 calc R U . . .
C73 C 0.7499(6) 0.6902(4) -0.0461(4) 0.0526(19) Uani 1 1 d . . . . .
H73A H 0.794127 0.668939 -0.015918 0.079 Uiso 1 1 calc R U . . .
H73B H 0.757683 0.691790 -0.110962 0.079 Uiso 1 1 calc R U . . .
H73C H 0.702296 0.666736 -0.034774 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7741(7) 0.5769(3) 0.7594(5) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.798335 0.539949 0.783127 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7010(5) 0.9234(3) 0.7754(5) 0.0512(19) Uani 1 1 d . . . . .
H39 H 0.708143 0.963341 0.803475 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6026(6) 1.0192(3) 0.5124(6) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.579168 1.052202 0.544947 0.073 Uiso 1 1 calc R U . . .
C105 C 0.4106(5) 0.5571(4) 0.5813(5) 0.0514(17) Uani 1 1 d . . . . .
C103 C 0.4553(5) 0.6718(4) 0.5662(7) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.501249 0.698235 0.581233 0.074 Uiso 1 1 calc R U . . .
H10B H 0.412941 0.685447 0.604813 0.074 Uiso 1 1 calc R U . . .
C107 C 0.3784(8) 0.4487(4) 0.6196(7) 0.072(3) Uani 1 1 d . . . . .
H107 H 0.392252 0.409400 0.646445 0.087 Uiso 1 1 calc R U . . .
C86 C 0.2094(6) 0.8654(4) 0.2847(5) 0.058(2) Uani 1 1 d . . . . .
H86 H 0.203709 0.868303 0.221048 0.069 Uiso 1 1 calc R U . . .
C116 C 0.3653(6) 0.6842(4) 0.9693(6) 0.062(2) Uani 1 1 d . . . . .
H116 H 0.417934 0.671567 0.976744 0.075 Uiso 1 1 calc R U . . .
C85 C 0.2824(5) 0.8692(3) 0.3263(5) 0.0485(17) Uani 1 1 d . . . . .
H85 H 0.326481 0.873761 0.290460 0.058 Uiso 1 1 calc R U . . .
C108 C 0.3087(8) 0.4556(4) 0.5809(7) 0.070(3) Uani 1 1 d . . . . .
H108 H 0.272767 0.421611 0.580399 0.085 Uiso 1 1 calc R U . . .
C132 C 0.3319(6) 0.9409(4) 1.0529(6) 0.063(2) Uani 1 1 d . . . . .
H132 H 0.335164 0.968230 1.103538 0.076 Uiso 1 1 calc R U . . .
C115 C 0.3331(7) 0.7210(4) 1.0329(6) 0.070(3) Uani 1 1 d . . . . .
H115 H 0.364336 0.734870 1.083110 0.084 Uiso 1 1 calc R U . . .
C106 C 0.4301(6) 0.4961(4) 0.6217(6) 0.063(2) Uani 1 1 d . . . . .
H106 H 0.479831 0.489883 0.649721 0.076 Uiso 1 1 calc R U . . .
C65 C 1.0105(6) 0.7357(6) 0.0836(7) 0.081(3) Uani 1 1 d . . . . .
H65 H 1.044935 0.733117 0.035445 0.097 Uiso 1 1 calc R U . . .
C118 C 0.3565(5) 0.6217(4) 0.8260(5) 0.059(2) Uani 1 1 d . . . . .
H11C H 0.412525 0.616992 0.841248 0.070 Uiso 1 1 calc R U . . .
H11D H 0.351335 0.641459 0.765749 0.070 Uiso 1 1 calc R U . . .
C122 C 0.1000(6) 0.5806(4) 0.7829(8) 0.077(3) Uani 1 1 d . . . . .
H122 H 0.061939 0.612807 0.775984 0.093 Uiso 1 1 calc R U . . .
C102 C 0.4300(6) 0.6824(3) 0.4654(7) 0.065(3) Uani 1 1 d . . . . .
C66 C 1.0412(5) 0.7328(5) 0.1694(7) 0.070(2) Uani 1 1 d . . . . .
H66 H 1.095633 0.729245 0.179582 0.085 Uiso 1 1 calc R U . . .
C104 C 0.4745(6) 0.6044(4) 0.5863(7) 0.062(2) Uani 1 1 d . . . . .
H10C H 0.514289 0.590839 0.544127 0.075 Uiso 1 1 calc R U . . .
H10D H 0.498612 0.602525 0.647673 0.075 Uiso 1 1 calc R U . . .
C98 C 0.3365(10) 0.6653(4) 0.3425(6) 0.098(5) Uani 1 1 d . . . . .
H98 H 0.289443 0.647674 0.318910 0.117 Uiso 1 1 calc R U . . .
C140 C 0.0930(7) 0.9871(4) 0.8992(9) 0.084(3) Uani 1 1 d . . . . .
H14C H 0.068353 0.994003 0.839583 0.126 Uiso 1 1 calc R U . . .
H14D H 0.148991 0.994096 0.896286 0.126 Uiso 1 1 calc R U . . .
H14E H 0.071352 1.016499 0.942390 0.126 Uiso 1 1 calc R U . . .
C124 C 0.2058(11) 0.4854(4) 0.7975(7) 0.101(5) Uani 1 1 d . . . . .
H124 H 0.242859 0.452276 0.799399 0.121 Uiso 1 1 calc R U . . .
C101 C 0.4744(7) 0.7173(4) 0.4070(11) 0.096(5) Uani 1 1 d . . . . .
H101 H 0.522263 0.735397 0.427518 0.116 Uiso 1 1 calc R U . . .
C100 C 0.4475(14) 0.7255(5) 0.3169(13) 0.143(9) Uani 1 1 d . . . . .
H100 H 0.476933 0.750498 0.277594 0.171 Uiso 1 1 calc R U . . .
C99 C 0.3843(15) 0.7000(6) 0.2869(8) 0.147(9) Uani 1 1 d . . . . .
H99 H 0.369573 0.704783 0.225132 0.176 Uiso 1 1 calc R U . . .
C123 C 0.0786(11) 0.5170(7) 0.7788(12) 0.134(7) Uani 1 1 d . . . . .
H123 H 0.025346 0.506464 0.770267 0.161 Uiso 1 1 calc R U . . .
C2 C -0.0069(7) 0.9099(7) 0.9231(12) 0.114(5) Uani 1 1 d . . . . .
H2A H -0.031597 0.935929 0.968392 0.171 Uiso 1 1 calc R U . . .
H2B H -0.017932 0.865309 0.934278 0.171 Uiso 1 1 calc R U . . .
H2C H -0.027184 0.921660 0.863026 0.171 Uiso 1 1 calc R U . . .
C3 C 0.1316(14) 0.4700(6) 0.7865(10) 0.143(8) Uani 1 1 d . . . . .
H3 H 0.115984 0.427039 0.784049 0.172 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
Br1 Ni5 2.3372(11) . ?
Br2 Ni5 2.3445(11) . ?
Br3 Ni6 2.3528(14) . ?
Br4 Ni6 2.3431(12) . ?
Ni5 N71 2.022(5) . ?
Ni5 N58 2.036(4) . ?
Ni6 N125 2.040(5) . ?
Ni6 N138 2.008(6) . ?
N71 C63 1.282(8) . ?
N71 C72 1.475(7) . ?
N58 C62 1.276(7) . ?
N58 C25 1.434(6) . ?
N125 C93 1.425(7) . ?
N125 C129 1.288(7) . ?
C94 C93 1.415(7) . ?
C94 C95 1.379(8) . ?
C94 C111 1.550(8) . ?
C42 C41 1.385(8) . ?
C42 C37 1.399(8) . ?
C42 C28 1.539(7) . ?
C57 C56 1.394(9) . ?
C57 C43 1.516(7) . ?
C57 C52 1.411(7) . ?
C93 C92 1.411(8) . ?
C62 C63 1.499(7) . ?
C62 C61 1.449(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.403(7) . ?
C27 C22 1.394(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(8) . ?
N138 C128 1.297(8) . ?
N138 C139 1.478(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.377(9) . ?
C37 C36 1.501(9) . ?
C37 C38 1.396(8) . ?
C25 C24 1.407(7) . ?
C25 C26 1.406(6) . ?
C21 C20 1.404(8) . ?
C21 C7 1.526(8) . ?
C21 C16 1.389(9) . ?
C63 C59 1.466(9) . ?
C92 C91 1.402(8) . ?
C92 C75 1.544(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.395(10) . ?
C91 H91 0.9500 . ?
C91 C90 1.399(7) . ?
C129 C130 1.452(8) . ?
C129 C128 1.505(8) . ?
C95 H95 0.9500 . ?
C95 C90 1.389(8) . ?
C24 C23 1.388(7) . ?
C24 C43 1.543(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.401(7) . ?
C96 H96 1.0000 . ?
C96 C110 1.523(8) . ?
C96 C90 1.550(8) . ?
C96 C97 1.496(9) . ?
C70 H70 0.9500 . ?
C70 C61 1.401(8) . ?
C70 C69 1.386(10) . ?
C60 C61 1.407(9) . ?
C60 C67 1.398(10) . ?
C60 C59 1.423(9) . ?
C26 C7 1.538(7) . ?
C111 H111 1.0000 . ?
C111 C112 1.523(8) . ?
C111 C121 1.522(8) . ?
C130 C137 1.369(8) . ?
C130 C126 1.409(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.404(9) . ?
C53 C54 1.367(11) . ?
C110 C109 1.415(10) . ?
C110 C105 1.374(11) . ?
C34 C35 1.508(10) . ?
C34 C29 1.379(10) . ?
C34 C33 1.396(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(9) . ?
C30 C31 1.390(11) . ?
C43 H43 1.0000 . ?
C43 C44 1.538(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.523(10) . ?
C75 H75 1.0000 . ?
C75 C89 1.521(8) . ?
C75 C76 1.543(8) . ?
C52 C51 1.522(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.404(7) . ?
C45 C46 1.375(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(9) . ?
C9 C10 1.381(10) . ?
C127 C126 1.413(9) . ?
C127 C128 1.462(8) . ?
C127 C131 1.384(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.371(11) . ?
C89 C88 1.404(9) . ?
C89 C84 1.390(10) . ?
C7 H7 1.0000 . ?
C7 C8 1.531(7) . ?
C8 C13 1.406(8) . ?
C137 H137 0.9500 . ?
C137 C136 1.416(9) . ?
C126 C134 1.400(9) . ?
C76 C81 1.392(10) . ?
C76 C77 1.401(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.527(9) . ?
C50 C49 1.507(8) . ?
C81 C82 1.498(10) . ?
C81 C80 1.402(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C72 H72 1.0000 . ?
C72 C74 1.504(10) . ?
C72 C73 1.522(9) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(7) . ?
C28 C22 1.528(7) . ?
C88 H88 0.9500 . ?
C88 C87 1.388(10) . ?
C44 C49 1.393(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(10) . ?
C48 C49 1.390(9) . ?
C67 C68 1.413(11) . ?
C67 C66 1.405(12) . ?
C87 H87 0.9500 . ?
C87 C86 1.381(13) . ?
C59 C64 1.385(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C84 C83 1.516(10) . ?
C84 C85 1.415(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.395(10) . ?
C112 C113 1.390(10) . ?
C112 C117 1.391(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.526(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.405(10) . ?
C17 C18 1.394(12) . ?
C47 H47 0.9500 . ?
C68 H68 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.379(12) . ?
C135 H135 0.9500 . ?
C135 C136 1.377(10) . ?
C135 C134 1.404(11) . ?
C121 C120 1.381(12) . ?
C121 C122 1.402(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(11) . ?
C55 H55 0.9500 . ?
C55 C54 1.401(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C54 H54 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.363(12) . ?
C79 C80 1.375(12) . ?
C78 H78 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.391(10) . ?
C12 C11 1.377(13) . ?
C109 H109 0.9500 . ?
C109 C108 1.377(11) . ?
C13 C14 1.521(11) . ?
C136 H136 0.9500 . ?
C16 C15 1.501(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.413(10) . ?
C120 C119 1.498(15) . ?
C120 C124 1.441(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.528(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C134 C133 1.434(10) . ?
C139 H139 1.0000 . ?
C139 C140 1.504(13) . ?
C139 C2 1.487(15) . ?
C97 C102 1.426(14) . ?
C97 C98 1.374(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C80 H80 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.416(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(14) . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C119 C118 1.523(14) . ?
C114 H114 0.9500 . ?
C114 C115 1.385(16) . ?
C133 H133 0.9500 . ?
C133 C132 1.349(13) . ?
C18 H18 0.9500 . ?
C117 C116 1.400(11) . ?
C117 C118 1.491(12) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C11 H11 0.9500 . ?
C105 C106 1.459(12) . ?
C105 C104 1.490(13) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C102 1.563(15) . ?
C103 C104 1.493(12) . ?
C107 H107 0.9500 . ?
C107 C108 1.323(17) . ?
C107 C106 1.343(15) . ?
C86 H86 0.9500 . ?
C86 C85 1.385(13) . ?
C116 H116 0.9500 . ?
C116 C115 1.361(15) . ?
C85 H85 0.9500 . ?
C108 H108 0.9500 . ?
C132 H132 0.9500 . ?
C115 H115 0.9500 . ?
C106 H106 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.365(15) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
C122 H122 0.9500 . ?
C122 C123 1.398(14) . ?
C102 C101 1.393(12) . ?
C66 H66 0.9500 . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C98 H98 0.9500 . ?
C98 C99 1.399(19) . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C124 H124 0.9500 . ?
C124 C3 1.33(3) . ?
C101 H101 0.9500 . ?
C101 C100 1.41(3) . ?
C100 H100 0.9500 . ?
C100 C99 1.28(3) . ?
C99 H99 0.9500 . ?
C123 H123 0.9500 . ?
C123 C3 1.35(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 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 Ni5 Br2 115.91(5) . . ?
N71 Ni5 Br1 107.99(13) . . ?
N71 Ni5 Br2 120.12(12) . . ?
N71 Ni5 N58 82.26(19) . . ?
N58 Ni5 Br1 118.49(11) . . ?
N58 Ni5 Br2 108.10(12) . . ?
Br4 Ni6 Br3 128.11(5) . . ?
N125 Ni6 Br3 108.20(13) . . ?
N125 Ni6 Br4 113.24(14) . . ?
N138 Ni6 Br3 105.78(17) . . ?
N138 Ni6 Br4 108.56(15) . . ?
N138 Ni6 N125 83.5(2) . . ?
C63 N71 Ni5 111.8(4) . . ?
C63 N71 C72 122.4(5) . . ?
C72 N71 Ni5 125.8(4) . . ?
C62 N58 Ni5 111.4(3) . . ?
C62 N58 C25 118.2(4) . . ?
C25 N58 Ni5 130.4(4) . . ?
C93 N125 Ni6 129.8(3) . . ?
C129 N125 Ni6 110.5(4) . . ?
C129 N125 C93 119.7(5) . . ?
C93 C94 C111 121.0(5) . . ?
C95 C94 C93 118.3(5) . . ?
C95 C94 C111 120.5(5) . . ?
C41 C42 C37 118.6(5) . . ?
C41 C42 C28 116.5(5) . . ?
C37 C42 C28 124.9(5) . . ?
C56 C57 C43 116.4(5) . . ?
C56 C57 C52 118.9(5) . . ?
C52 C57 C43 124.7(5) . . ?
C94 C93 N125 119.9(5) . . ?
C92 C93 N125 118.7(4) . . ?
C92 C93 C94 121.5(5) . . ?
N58 C62 C63 117.3(5) . . ?
N58 C62 C61 135.1(5) . . ?
C61 C62 C63 107.6(5) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
C22 C27 C26 122.1(4) . . ?
C42 C41 H41 118.4 . . ?
C42 C41 C40 123.1(6) . . ?
C40 C41 H41 118.4 . . ?
C128 N138 Ni6 111.1(4) . . ?
C128 N138 C139 121.2(6) . . ?
C139 N138 Ni6 127.6(5) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 C57 122.8(6) . . ?
C55 C56 H56 118.6 . . ?
C42 C37 C36 126.6(5) . . ?
C38 C37 C42 117.9(6) . . ?
C38 C37 C36 115.5(6) . . ?
C24 C25 N58 119.2(4) . . ?
C26 C25 N58 118.7(4) . . ?
C26 C25 C24 122.0(4) . . ?
C20 C21 C7 118.4(5) . . ?
C16 C21 C20 119.4(6) . . ?
C16 C21 C7 122.2(5) . . ?
N71 C63 C62 117.1(5) . . ?
N71 C63 C59 135.9(5) . . ?
C59 C63 C62 107.0(5) . . ?
C93 C92 C75 122.4(5) . . ?
C91 C92 C93 117.4(5) . . ?
C91 C92 C75 120.2(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.8 . . ?
C92 C91 H91 119.1 . . ?
C90 C91 C92 121.9(5) . . ?
C90 C91 H91 119.1 . . ?
N125 C129 C130 135.1(5) . . ?
N125 C129 C128 117.4(5) . . ?
C130 C129 C128 107.6(5) . . ?
C94 C95 H95 118.9 . . ?
C94 C95 C90 122.2(5) . . ?
C90 C95 H95 118.9 . . ?
C25 C24 C43 119.7(4) . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 C43 121.9(4) . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C110 C96 H96 105.6 . . ?
C110 C96 C90 112.3(5) . . ?
C90 C96 H96 105.6 . . ?
C97 C96 H96 105.6 . . ?
C97 C96 C110 115.9(6) . . ?
C97 C96 C90 111.0(5) . . ?
C61 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C69 C70 C61 118.3(6) . . ?
C61 C60 C59 113.4(6) . . ?
C67 C60 C61 122.6(6) . . ?
C67 C60 C59 124.0(6) . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 C7 120.6(4) . . ?
C25 C26 C7 122.2(4) . . ?
C94 C111 H111 105.6 . . ?
C112 C111 C94 116.2(5) . . ?
C112 C111 H111 105.6 . . ?
C121 C111 C94 111.7(5) . . ?
C121 C111 H111 105.6 . . ?
C121 C111 C112 111.2(5) . . ?
C137 C130 C129 135.0(5) . . ?
C137 C130 C126 119.3(5) . . ?
C126 C130 C129 105.7(5) . . ?
C70 C61 C62 134.7(6) . . ?
C70 C61 C60 118.9(6) . . ?
C60 C61 C62 106.4(5) . . ?
C52 C53 H53 118.4 . . ?
C54 C53 H53 118.4 . . ?
C54 C53 C52 123.1(6) . . ?
C109 C110 C96 115.7(6) . . ?
C105 C110 C96 128.3(6) . . ?
C105 C110 C109 116.1(6) . . ?
C29 C34 C35 120.3(5) . . ?
C29 C34 C33 119.2(7) . . ?
C33 C34 C35 120.5(7) . . ?
C91 C90 C96 120.6(5) . . ?
C95 C90 C91 118.7(5) . . ?
C95 C90 C96 120.7(5) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(8) . . ?
C31 C30 H30 119.2 . . ?
C57 C43 C24 114.8(4) . . ?
C57 C43 H43 104.9 . . ?
C57 C43 C44 110.8(4) . . ?
C24 C43 H43 104.9 . . ?
C44 C43 C24 115.2(4) . . ?
C44 C43 H43 104.9 . . ?
C37 C36 H36A 107.2 . . ?
C37 C36 H36B 107.2 . . ?
C37 C36 C35 120.5(5) . . ?
H36A C36 H36B 106.8 . . ?
C35 C36 H36A 107.2 . . ?
C35 C36 H36B 107.2 . . ?
C92 C75 H75 105.4 . . ?
C89 C75 C92 112.0(5) . . ?
C89 C75 H75 105.4 . . ?
C89 C75 C76 114.8(5) . . ?
C76 C75 C92 112.8(4) . . ?
C76 C75 H75 105.4 . . ?
C57 C52 C51 127.4(5) . . ?
C53 C52 C57 117.3(6) . . ?
C53 C52 C51 115.2(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C46 C45 C44 120.7(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.4(6) . . ?
C126 C127 C128 105.4(5) . . ?
C131 C127 C126 119.5(6) . . ?
C131 C127 C128 135.1(7) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 C70 123.0(6) . . ?
C68 C69 H69 118.5 . . ?
C88 C89 C75 115.0(6) . . ?
C84 C89 C75 126.7(6) . . ?
C84 C89 C88 118.2(6) . . ?
C21 C7 C26 116.7(4) . . ?
C21 C7 H7 104.8 . . ?
C21 C7 C8 112.6(4) . . ?
C26 C7 H7 104.8 . . ?
C8 C7 C26 111.9(4) . . ?
C8 C7 H7 104.8 . . ?
C9 C8 C7 115.1(5) . . ?
C9 C8 C13 120.0(5) . . ?
C13 C8 C7 124.9(6) . . ?
C130 C137 H137 120.8 . . ?
C130 C137 C136 118.5(6) . . ?
C136 C137 H137 120.8 . . ?
C130 C126 C127 114.3(5) . . ?
C134 C126 C130 123.0(6) . . ?
C134 C126 C127 122.6(6) . . ?
N138 C128 C129 117.5(5) . . ?
N138 C128 C127 135.5(6) . . ?
C127 C128 C129 107.0(5) . . ?
C81 C76 C75 122.6(6) . . ?
C81 C76 C77 119.8(6) . . ?
C77 C76 C75 117.6(6) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C49 C50 C51 112.9(5) . . ?
C76 C81 C82 121.0(5) . . ?
C76 C81 C80 118.2(7) . . ?
C80 C81 C82 120.8(7) . . ?
C34 C35 C36 113.1(6) . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N71 C72 H72 108.7 . . ?
N71 C72 C74 109.6(5) . . ?
N71 C72 C73 109.2(5) . . ?
C74 C72 H72 108.7 . . ?
C74 C72 C73 111.8(6) . . ?
C73 C72 H72 108.7 . . ?
C42 C28 H28 105.5 . . ?
C29 C28 C42 114.4(4) . . ?
C29 C28 H28 105.5 . . ?
C29 C28 C22 112.2(4) . . ?
C22 C28 C42 112.7(4) . . ?
C22 C28 H28 105.5 . . ?
C89 C88 H88 118.6 . . ?
C87 C88 C89 122.9(8) . . ?
C87 C88 H88 118.6 . . ?
C45 C44 C43 118.5(5) . . ?
C49 C44 C43 122.1(5) . . ?
C49 C44 C45 119.4(5) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.9(6) . . ?
C49 C48 H48 119.1 . . ?
C60 C67 C68 117.0(7) . . ?
C60 C67 C66 116.4(7) . . ?
C66 C67 C68 126.6(8) . . ?
C88 C87 H87 120.7 . . ?
C86 C87 C88 118.5(7) . . ?
C86 C87 H87 120.7 . . ?
C34 C29 C30 119.3(6) . . ?
C34 C29 C28 121.0(5) . . ?
C30 C29 C28 119.7(6) . . ?
C27 C22 C23 118.6(5) . . ?
C27 C22 C28 121.2(4) . . ?
C23 C22 C28 120.3(4) . . ?
C60 C59 C63 105.6(5) . . ?
C64 C59 C63 136.3(7) . . ?
C64 C59 C60 118.2(7) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(6) . . ?
C47 C46 H46 119.9 . . ?
C52 C51 C50 120.5(5) . . ?
C52 C51 H51A 107.2 . . ?
C52 C51 H51B 107.2 . . ?
C50 C51 H51A 107.2 . . ?
C50 C51 H51B 107.2 . . ?
H51A C51 H51B 106.8 . . ?
C89 C84 C83 127.6(6) . . ?
C89 C84 C85 119.0(7) . . ?
C85 C84 C83 113.3(7) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.1(7) . . ?
C78 C77 H77 120.0 . . ?
C113 C112 C111 117.4(6) . . ?
C113 C112 C117 120.8(6) . . ?
C117 C112 C111 121.8(6) . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
C81 C82 C83 112.7(5) . . ?
H82A C82 H82B 107.8 . . ?
C83 C82 H82A 109.0 . . ?
C83 C82 H82B 109.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(7) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 C48 119.3(6) . . ?
C46 C47 H47 120.4 . . ?
C69 C68 C67 120.2(7) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C41 C40 H40 120.7 . . ?
C39 C40 C41 118.6(6) . . ?
C39 C40 H40 120.7 . . ?
C136 C135 H135 119.6 . . ?
C136 C135 C134 120.8(6) . . ?
C134 C135 H135 119.6 . . ?
C120 C121 C111 125.4(7) . . ?
C120 C121 C122 120.3(7) . . ?
C122 C121 C111 114.3(7) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.1(7) . . ?
C11 C10 H10 120.5 . . ?
C56 C55 H55 120.7 . . ?
C56 C55 C54 118.5(7) . . ?
C54 C55 H55 120.7 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C44 C49 C50 120.0(5) . . ?
C48 C49 C50 121.6(5) . . ?
C48 C49 C44 118.4(5) . . ?
C53 C54 C55 119.4(6) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 119.9(6) . . ?
C80 C79 H79 120.0 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.2(7) . . ?
C79 C78 H78 119.9 . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(6) . . ?
C110 C109 H109 118.3 . . ?
C108 C109 C110 123.4(9) . . ?
C108 C109 H109 118.3 . . ?
C8 C13 C14 127.2(6) . . ?
C12 C13 C8 117.2(7) . . ?
C12 C13 C14 115.6(6) . . ?
C137 C136 H136 119.1 . . ?
C135 C136 C137 121.9(6) . . ?
C135 C136 H136 119.1 . . ?
C21 C16 C17 119.2(6) . . ?
C21 C16 C15 120.5(6) . . ?
C17 C16 C15 120.2(6) . . ?
C112 C113 H113 120.2 . . ?
C112 C113 C114 119.7(8) . . ?
C114 C113 H113 120.2 . . ?
C121 C120 C119 128.0(7) . . ?
C121 C120 C124 116.1(11) . . ?
C124 C120 C119 115.8(9) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.7(6) . . ?
C39 C38 H38 118.6 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C16 C15 C14 111.2(5) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C84 C83 C82 118.5(6) . . ?
C84 C83 H83A 107.7 . . ?
C84 C83 H83B 107.7 . . ?
C82 C83 H83A 107.7 . . ?
C82 C83 H83B 107.7 . . ?
H83A C83 H83B 107.1 . . ?
C126 C134 C135 116.5(6) . . ?
C126 C134 C133 115.6(7) . . ?
C135 C134 C133 127.9(6) . . ?
N138 C139 H139 110.1 . . ?
N138 C139 C140 107.6(7) . . ?
N138 C139 C2 111.3(7) . . ?
C140 C139 H139 110.1 . . ?
C2 C139 H139 110.1 . . ?
C2 C139 C140 107.5(9) . . ?
C102 C97 C96 120.0(7) . . ?
C98 C97 C96 120.5(9) . . ?
C98 C97 C102 119.5(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.3(7) . . ?
C18 C19 H19 119.8 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.9(8) . . ?
C32 C33 H33 119.6 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14A 107.2 . . ?
C13 C14 H14B 107.2 . . ?
C15 C14 H14A 107.2 . . ?
C15 C14 H14B 107.2 . . ?
H14A C14 H14B 106.8 . . ?
C81 C80 H80 119.1 . . ?
C79 C80 C81 121.7(7) . . ?
C79 C80 H80 119.1 . . ?
C59 C64 H64 121.3 . . ?
C59 C64 C65 117.5(8) . . ?
C65 C64 H64 121.3 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(7) . . ?
C32 C31 H31 120.4 . . ?
C120 C119 H11A 107.1 . . ?
C120 C119 H11B 107.1 . . ?
C120 C119 C118 120.7(6) . . ?
H11A C119 H11B 106.8 . . ?
C118 C119 H11A 107.1 . . ?
C118 C119 H11B 107.1 . . ?
C113 C114 H114 120.7 . . ?
C115 C114 C113 118.6(9) . . ?
C115 C114 H114 120.7 . . ?
C134 C133 H133 119.5 . . ?
C132 C133 C134 120.9(7) . . ?
C132 C133 H133 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18 120.1 . . ?
C112 C117 C116 118.6(8) . . ?
C112 C117 C118 121.1(7) . . ?
C116 C117 C118 120.3(8) . . ?
C127 C131 H131 120.9 . . ?
C127 C131 C132 118.1(7) . . ?
C132 C131 H131 120.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(6) . . ?
C31 C32 H32 120.0 . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C110 C105 C106 118.9(8) . . ?
C110 C105 C104 126.4(7) . . ?
C106 C105 C104 114.6(8) . . ?
H10A C103 H10B 107.8 . . ?
C102 C103 H10A 109.1 . . ?
C102 C103 H10B 109.1 . . ?
C104 C103 H10A 109.1 . . ?
C104 C103 H10B 109.1 . . ?
C104 C103 C102 112.5(7) . . ?
C108 C107 H107 119.3 . . ?
C108 C107 C106 121.3(9) . . ?
C106 C107 H107 119.3 . . ?
C87 C86 H86 119.9 . . ?
C87 C86 C85 120.2(7) . . ?
C85 C86 H86 119.9 . . ?
C117 C116 H116 119.6 . . ?
C115 C116 C117 120.9(9) . . ?
C115 C116 H116 119.6 . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.2(8) . . ?
C86 C85 H85 119.4 . . ?
C109 C108 H108 120.2 . . ?
C107 C108 C109 119.6(10) . . ?
C107 C108 H108 120.2 . . ?
C133 C132 C131 123.2(7) . . ?
C133 C132 H132 118.4 . . ?
C131 C132 H132 118.4 . . ?
C114 C115 H115 119.3 . . ?
C116 C115 C114 121.4(8) . . ?
C116 C115 H115 119.3 . . ?
C105 C106 H106 119.7 . . ?
C107 C106 C105 120.7(9) . . ?
C107 C106 H106 119.7 . . ?
C64 C65 H65 118.0 . . ?
C66 C65 C64 123.9(9) . . ?
C66 C65 H65 118.0 . . ?
C119 C118 H11C 108.8 . . ?
C119 C118 H11D 108.8 . . ?
C117 C118 C119 113.6(6) . . ?
C117 C118 H11C 108.8 . . ?
C117 C118 H11D 108.8 . . ?
H11C C118 H11D 107.7 . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.1(13) . . ?
C123 C122 H122 120.5 . . ?
C97 C102 C103 119.4(7) . . ?
C101 C102 C97 118.3(11) . . ?
C101 C102 C103 122.3(11) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0(8) . . ?
C65 C66 H66 120.0 . . ?
C105 C104 C103 118.4(8) . . ?
C105 C104 H10C 107.7 . . ?
C105 C104 H10D 107.7 . . ?
C103 C104 H10C 107.7 . . ?
C103 C104 H10D 107.7 . . ?
H10C C104 H10D 107.1 . . ?
C97 C98 H98 120.3 . . ?
C97 C98 C99 119.5(15) . . ?
C99 C98 H98 120.3 . . ?
C139 C140 H14C 109.5 . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
H14C C140 H14D 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C120 C124 H124 118.0 . . ?
C3 C124 C120 124.1(13) . . ?
C3 C124 H124 118.0 . . ?
C102 C101 H101 120.4 . . ?
C102 C101 C100 119.1(14) . . ?
C100 C101 H101 120.4 . . ?
C101 C100 H100 119.2 . . ?
C99 C100 C101 121.6(11) . . ?
C99 C100 H100 119.2 . . ?
C98 C99 H99 119.0 . . ?
C100 C99 C98 122.0(15) . . ?
C100 C99 H99 119.0 . . ?
C122 C123 H123 119.0 . . ?
C3 C123 C122 121.9(15) . . ?
C3 C123 H123 119.0 . . ?
C139 C2 H2A 109.5 . . ?
C139 C2 H2B 109.5 . . ?
C139 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C124 C3 C123 118.4(9) . . ?
C124 C3 H3 120.8 . . ?
C123 C3 H3 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni5 N71 C63 C62 -2.8(5) . . . . ?
Ni5 N71 C63 C59 177.1(5) . . . . ?
Ni5 N71 C72 C74 28.5(7) . . . . ?
Ni5 N71 C72 C73 -94.3(6) . . . . ?
Ni5 N58 C62 C63 1.0(5) . . . . ?
Ni5 N58 C62 C61 -177.9(5) . . . . ?
Ni5 N58 C25 C24 87.1(6) . . . . ?
Ni5 N58 C25 C26 -92.1(5) . . . . ?
Ni6 N125 C93 C94 -90.5(6) . . . . ?
Ni6 N125 C93 C92 87.4(6) . . . . ?
Ni6 N125 C129 C130 179.4(5) . . . . ?
Ni6 N125 C129 C128 -0.5(6) . . . . ?
Ni6 N138 C128 C129 1.0(6) . . . . ?
Ni6 N138 C128 C127 -179.1(6) . . . . ?
Ni6 N138 C139 C140 -102.0(8) . . . . ?
Ni6 N138 C139 C2 15.5(11) . . . . ?
N71 C63 C59 C60 179.6(6) . . . . ?
N71 C63 C59 C64 -2.0(12) . . . . ?
N58 C62 C63 N71 1.2(7) . . . . ?
N58 C62 C63 C59 -178.7(4) . . . . ?
N58 C62 C61 C70 -1.1(11) . . . . ?
N58 C62 C61 C60 178.7(5) . . . . ?
N58 C25 C24 C23 178.9(5) . . . . ?
N58 C25 C24 C43 -3.7(7) . . . . ?
N58 C25 C26 C27 -178.3(5) . . . . ?
N58 C25 C26 C7 4.3(8) . . . . ?
N125 C93 C92 C91 -177.4(5) . . . . ?
N125 C93 C92 C75 1.2(8) . . . . ?
N125 C129 C130 C137 1.1(11) . . . . ?
N125 C129 C130 C126 -179.5(6) . . . . ?
N125 C129 C128 N138 -0.4(8) . . . . ?
N125 C129 C128 C127 179.7(5) . . . . ?
C94 C93 C92 C91 0.5(8) . . . . ?
C94 C93 C92 C75 179.1(5) . . . . ?
C94 C95 C90 C91 -2.6(9) . . . . ?
C94 C95 C90 C96 176.4(6) . . . . ?
C94 C111 C112 C113 118.9(6) . . . . ?
C94 C111 C112 C117 -62.2(7) . . . . ?
C94 C111 C121 C120 81.4(8) . . . . ?
C94 C111 C121 C122 -97.8(8) . . . . ?
C42 C41 C40 C39 2.2(10) . . . . ?
C42 C37 C36 C35 10.8(10) . . . . ?
C42 C37 C38 C39 0.5(10) . . . . ?
C42 C28 C29 C34 -66.7(7) . . . . ?
C42 C28 C29 C30 116.0(6) . . . . ?
C42 C28 C22 C27 -11.6(8) . . . . ?
C42 C28 C22 C23 169.3(5) . . . . ?
C57 C56 C55 C54 0.8(10) . . . . ?
C57 C43 C44 C45 108.8(5) . . . . ?
C57 C43 C44 C49 -69.4(6) . . . . ?
C57 C52 C51 C50 2.0(9) . . . . ?
C93 N125 C129 C130 2.2(9) . . . . ?
C93 N125 C129 C128 -177.7(5) . . . . ?
C93 C94 C95 C90 1.7(9) . . . . ?
C93 C94 C111 C112 -72.6(7) . . . . ?
C93 C94 C111 C121 158.4(6) . . . . ?
C93 C92 C91 C90 -1.4(8) . . . . ?
C93 C92 C75 C89 -161.1(5) . . . . ?
C93 C92 C75 C76 67.6(7) . . . . ?
C62 N58 C25 C24 -92.3(6) . . . . ?
C62 N58 C25 C26 88.6(6) . . . . ?
C62 C63 C59 C60 -0.5(6) . . . . ?
C62 C63 C59 C64 177.9(8) . . . . ?
C27 C26 C7 C21 114.9(6) . . . . ?
C27 C26 C7 C8 -16.8(7) . . . . ?
C41 C42 C37 C36 179.0(6) . . . . ?
C41 C42 C37 C38 0.4(8) . . . . ?
C41 C42 C28 C29 -133.4(5) . . . . ?
C41 C42 C28 C22 96.8(6) . . . . ?
C41 C40 C39 C38 -1.2(11) . . . . ?
C56 C57 C43 C24 100.6(5) . . . . ?
C56 C57 C43 C44 -126.8(5) . . . . ?
C56 C57 C52 C53 0.5(8) . . . . ?
C56 C57 C52 C51 177.6(5) . . . . ?
C56 C55 C54 C53 -1.5(11) . . . . ?
C37 C42 C41 C40 -1.8(9) . . . . ?
C37 C42 C28 C29 47.7(7) . . . . ?
C37 C42 C28 C22 -82.0(6) . . . . ?
C37 C36 C35 C34 -62.4(8) . . . . ?
C37 C38 C39 C40 -0.1(11) . . . . ?
C25 N58 C62 C63 -179.6(4) . . . . ?
C25 N58 C62 C61 1.6(8) . . . . ?
C25 C24 C23 C22 -1.5(8) . . . . ?
C25 C24 C43 C57 -159.8(5) . . . . ?
C25 C24 C43 C44 69.6(6) . . . . ?
C25 C26 C7 C21 -67.7(6) . . . . ?
C25 C26 C7 C8 160.5(5) . . . . ?
C21 C20 C19 C18 0.7(10) . . . . ?
C21 C7 C8 C9 132.9(5) . . . . ?
C21 C7 C8 C13 -47.3(7) . . . . ?
C21 C16 C15 C14 -68.0(7) . . . . ?
C63 N71 C72 C74 -154.7(6) . . . . ?
C63 N71 C72 C73 82.6(7) . . . . ?
C63 C62 C61 C70 180.0(6) . . . . ?
C63 C62 C61 C60 -0.2(6) . . . . ?
C63 C59 C64 C65 -178.1(8) . . . . ?
C92 C91 C90 C95 2.4(8) . . . . ?
C92 C91 C90 C96 -176.6(5) . . . . ?
C92 C75 C89 C88 87.8(6) . . . . ?
C92 C75 C89 C84 -88.1(7) . . . . ?
C92 C75 C76 C81 67.1(7) . . . . ?
C92 C75 C76 C77 -112.0(6) . . . . ?
C20 C21 C7 C26 117.1(5) . . . . ?
C20 C21 C7 C8 -111.5(5) . . . . ?
C20 C21 C16 C17 -1.6(8) . . . . ?
C20 C21 C16 C15 174.6(5) . . . . ?
C20 C19 C18 C17 -1.3(11) . . . . ?
C91 C92 C75 C89 17.5(7) . . . . ?
C91 C92 C75 C76 -113.8(6) . . . . ?
C129 N125 C93 C94 86.0(6) . . . . ?
C129 N125 C93 C92 -96.0(6) . . . . ?
C129 C130 C137 C136 -179.7(6) . . . . ?
C129 C130 C126 C127 -0.5(7) . . . . ?
C129 C130 C126 C134 179.2(5) . . . . ?
C95 C94 C93 N125 177.2(5) . . . . ?
C95 C94 C93 C92 -0.7(8) . . . . ?
C95 C94 C111 C112 111.4(6) . . . . ?
C95 C94 C111 C121 -17.6(8) . . . . ?
C24 C25 C26 C27 2.6(8) . . . . ?
C24 C25 C26 C7 -174.8(5) . . . . ?
C24 C23 C22 C27 4.2(8) . . . . ?
C24 C23 C22 C28 -176.6(5) . . . . ?
C24 C43 C44 C45 -118.8(5) . . . . ?
C24 C43 C44 C49 63.1(6) . . . . ?
C23 C24 C43 C57 17.6(7) . . . . ?
C23 C24 C43 C44 -113.0(5) . . . . ?
C96 C110 C109 C108 -179.4(7) . . . . ?
C96 C110 C105 C106 179.9(7) . . . . ?
C96 C110 C105 C104 -3.0(12) . . . . ?
C96 C97 C102 C103 3.9(10) . . . . ?
C96 C97 C102 C101 -174.8(7) . . . . ?
C96 C97 C98 C99 175.8(10) . . . . ?
C70 C69 C68 C67 1.0(11) . . . . ?
C60 C67 C68 C69 -1.2(10) . . . . ?
C60 C67 C66 C65 -0.5(15) . . . . ?
C60 C59 C64 C65 0.3(12) . . . . ?
C26 C27 C22 C23 -3.6(8) . . . . ?
C26 C27 C22 C28 177.3(5) . . . . ?
C26 C25 C24 C23 -2.0(8) . . . . ?
C26 C25 C24 C43 175.5(5) . . . . ?
C26 C7 C8 C9 -93.3(6) . . . . ?
C26 C7 C8 C13 86.5(6) . . . . ?
C111 C94 C93 N125 1.2(8) . . . . ?
C111 C94 C93 C92 -176.7(5) . . . . ?
C111 C94 C95 C90 177.7(5) . . . . ?
C111 C112 C113 C114 -178.2(6) . . . . ?
C111 C112 C117 C116 177.9(6) . . . . ?
C111 C112 C117 C118 -4.1(9) . . . . ?
C111 C121 C120 C119 0.4(12) . . . . ?
C111 C121 C120 C124 -177.3(7) . . . . ?
C111 C121 C122 C123 179.9(10) . . . . ?
C130 C129 C128 N138 179.7(5) . . . . ?
C130 C129 C128 C127 -0.2(6) . . . . ?
C130 C137 C136 C135 -0.7(9) . . . . ?
C130 C126 C134 C135 1.2(9) . . . . ?
C130 C126 C134 C133 -180.0(6) . . . . ?
C61 C62 C63 N71 -179.6(4) . . . . ?
C61 C62 C63 C59 0.5(5) . . . . ?
C61 C70 C69 C68 0.1(10) . . . . ?
C61 C60 C67 C68 0.3(10) . . . . ?
C61 C60 C67 C66 178.4(7) . . . . ?
C61 C60 C59 C63 0.4(7) . . . . ?
C61 C60 C59 C64 -178.4(6) . . . . ?
C53 C52 C51 C50 179.2(5) . . . . ?
C110 C96 C90 C91 157.5(6) . . . . ?
C110 C96 C90 C95 -21.4(8) . . . . ?
C110 C96 C97 C102 -61.4(8) . . . . ?
C110 C96 C97 C98 121.3(8) . . . . ?
C110 C109 C108 C107 -0.6(13) . . . . ?
C110 C105 C106 C107 -0.8(12) . . . . ?
C110 C105 C104 C103 16.5(14) . . . . ?
C34 C33 C32 C31 -0.5(11) . . . . ?
C90 C96 C110 C109 95.9(6) . . . . ?
C90 C96 C110 C105 -83.5(8) . . . . ?
C90 C96 C97 C102 68.2(8) . . . . ?
C90 C96 C97 C98 -109.1(8) . . . . ?
C30 C31 C32 C33 -0.1(10) . . . . ?
C43 C57 C56 C55 177.5(6) . . . . ?
C43 C57 C52 C53 -177.1(5) . . . . ?
C43 C57 C52 C51 0.0(9) . . . . ?
C43 C24 C23 C22 -178.9(5) . . . . ?
C43 C44 C49 C50 4.7(7) . . . . ?
C43 C44 C49 C48 -177.3(5) . . . . ?
C36 C37 C38 C39 -178.3(6) . . . . ?
C75 C92 C91 C90 180.0(5) . . . . ?
C75 C89 C88 C87 -176.4(6) . . . . ?
C75 C89 C84 C83 -5.0(10) . . . . ?
C75 C89 C84 C85 175.0(6) . . . . ?
C75 C76 C81 C82 8.4(8) . . . . ?
C75 C76 C81 C80 -175.5(5) . . . . ?
C75 C76 C77 C78 174.1(5) . . . . ?
C52 C57 C56 C55 -0.3(9) . . . . ?
C52 C57 C43 C24 -81.8(6) . . . . ?
C52 C57 C43 C44 50.9(6) . . . . ?
C52 C53 C54 C55 1.8(11) . . . . ?
C45 C44 C49 C50 -173.4(5) . . . . ?
C45 C44 C49 C48 4.6(7) . . . . ?
C45 C46 C47 C48 3.4(9) . . . . ?
C9 C8 C13 C12 0.8(9) . . . . ?
C9 C8 C13 C14 179.9(6) . . . . ?
C9 C10 C11 C12 -1.3(13) . . . . ?
C127 C126 C134 C135 -179.2(6) . . . . ?
C127 C126 C134 C133 -0.3(9) . . . . ?
C127 C131 C132 C133 1.2(14) . . . . ?
C69 C70 C61 C62 178.8(6) . . . . ?
C69 C70 C61 C60 -1.0(8) . . . . ?
C89 C75 C76 C81 -62.8(7) . . . . ?
C89 C75 C76 C77 118.1(6) . . . . ?
C89 C88 C87 C86 0.2(11) . . . . ?
C89 C84 C83 C82 19.4(10) . . . . ?
C89 C84 C85 C86 1.6(10) . . . . ?
C7 C21 C20 C19 178.5(5) . . . . ?
C7 C21 C16 C17 -179.3(5) . . . . ?
C7 C21 C16 C15 -3.1(8) . . . . ?
C7 C8 C13 C12 -178.9(6) . . . . ?
C7 C8 C13 C14 0.1(9) . . . . ?
C8 C9 C10 C11 1.4(11) . . . . ?
C8 C13 C14 C15 -7.3(10) . . . . ?
C137 C130 C126 C127 179.0(5) . . . . ?
C137 C130 C126 C134 -1.3(9) . . . . ?
C126 C130 C137 C136 1.0(8) . . . . ?
C126 C127 C128 N138 -179.9(7) . . . . ?
C126 C127 C128 C129 -0.1(6) . . . . ?
C126 C127 C131 C132 -2.3(11) . . . . ?
C126 C134 C133 C132 -0.8(11) . . . . ?
C128 N138 C139 C140 78.5(8) . . . . ?
C128 N138 C139 C2 -164.0(10) . . . . ?
C128 C129 C130 C137 -179.0(6) . . . . ?
C128 C129 C130 C126 0.4(6) . . . . ?
C128 C127 C126 C130 0.4(7) . . . . ?
C128 C127 C126 C134 -179.3(5) . . . . ?
C128 C127 C131 C132 179.3(8) . . . . ?
C76 C75 C89 C88 -141.9(6) . . . . ?
C76 C75 C89 C84 42.2(8) . . . . ?
C76 C81 C82 C83 63.6(7) . . . . ?
C76 C81 C80 C79 0.2(9) . . . . ?
C76 C77 C78 C79 2.5(9) . . . . ?
C81 C76 C77 C78 -4.9(8) . . . . ?
C81 C82 C83 C84 -67.6(8) . . . . ?
C35 C34 C29 C30 -176.8(5) . . . . ?
C35 C34 C29 C28 5.9(8) . . . . ?
C35 C34 C33 C32 177.7(6) . . . . ?
C72 N71 C63 C62 180.0(4) . . . . ?
C72 N71 C63 C59 -0.1(9) . . . . ?
C28 C42 C41 C40 179.3(5) . . . . ?
C28 C42 C37 C36 -2.2(9) . . . . ?
C28 C42 C37 C38 179.3(5) . . . . ?
C88 C89 C84 C83 179.2(6) . . . . ?
C88 C89 C84 C85 -0.8(9) . . . . ?
C88 C87 C86 C85 0.5(11) . . . . ?
C44 C45 C46 C47 -0.2(9) . . . . ?
C67 C60 C61 C62 -179.0(6) . . . . ?
C67 C60 C61 C70 0.8(9) . . . . ?
C67 C60 C59 C63 179.3(6) . . . . ?
C67 C60 C59 C64 0.5(10) . . . . ?
C87 C86 C85 C84 -1.5(11) . . . . ?
C29 C34 C35 C36 65.6(7) . . . . ?
C29 C34 C33 C32 0.2(10) . . . . ?
C29 C30 C31 C32 1.1(10) . . . . ?
C29 C28 C22 C27 -142.4(5) . . . . ?
C29 C28 C22 C23 38.4(7) . . . . ?
C22 C27 C26 C25 0.2(8) . . . . ?
C22 C27 C26 C7 177.7(5) . . . . ?
C22 C28 C29 C34 63.4(6) . . . . ?
C22 C28 C29 C30 -114.0(6) . . . . ?
C59 C60 C61 C62 -0.1(7) . . . . ?
C59 C60 C61 C70 179.7(5) . . . . ?
C59 C60 C67 C68 -178.5(6) . . . . ?
C59 C60 C67 C66 -0.4(11) . . . . ?
C59 C64 C65 C66 -1.2(17) . . . . ?
C46 C45 C44 C43 177.9(5) . . . . ?
C46 C45 C44 C49 -3.9(8) . . . . ?
C51 C50 C49 C44 65.9(7) . . . . ?
C51 C50 C49 C48 -111.9(6) . . . . ?
C84 C89 C88 C87 -0.1(10) . . . . ?
C77 C76 C81 C82 -172.6(5) . . . . ?
C77 C76 C81 C80 3.5(8) . . . . ?
C112 C111 C121 C120 -50.2(9) . . . . ?
C112 C111 C121 C122 130.5(7) . . . . ?
C112 C113 C114 C115 -0.1(10) . . . . ?
C112 C117 C116 C115 0.8(10) . . . . ?
C112 C117 C118 C119 -64.7(8) . . . . ?
C82 C81 C80 C79 176.4(6) . . . . ?
C17 C16 C15 C14 108.2(7) . . . . ?
C47 C48 C49 C50 176.5(6) . . . . ?
C47 C48 C49 C44 -1.3(9) . . . . ?
C68 C67 C66 C65 177.4(10) . . . . ?
C135 C134 C133 C132 177.9(8) . . . . ?
C121 C111 C112 C113 -111.8(6) . . . . ?
C121 C111 C112 C117 67.0(7) . . . . ?
C121 C120 C119 C118 -2.1(11) . . . . ?
C121 C120 C124 C3 -4.2(14) . . . . ?
C121 C122 C123 C3 -1(2) . . . . ?
C10 C9 C8 C7 178.6(6) . . . . ?
C10 C9 C8 C13 -1.2(9) . . . . ?
C49 C50 C51 C52 -55.6(8) . . . . ?
C49 C48 C47 C46 -2.7(10) . . . . ?
C54 C53 C52 C57 -1.2(9) . . . . ?
C54 C53 C52 C51 -178.7(6) . . . . ?
C78 C79 C80 C81 -2.7(9) . . . . ?
C12 C13 C14 C15 171.8(6) . . . . ?
C109 C110 C105 C106 0.6(10) . . . . ?
C109 C110 C105 C104 177.6(8) . . . . ?
C13 C12 C11 C10 1.0(13) . . . . ?
C136 C135 C134 C126 -0.8(9) . . . . ?
C136 C135 C134 C133 -179.5(7) . . . . ?
C16 C21 C20 C19 0.8(8) . . . . ?
C16 C21 C7 C26 -65.2(6) . . . . ?
C16 C21 C7 C8 66.2(6) . . . . ?
C16 C17 C18 C19 0.4(11) . . . . ?
C16 C15 C14 C13 60.5(8) . . . . ?
C113 C112 C117 C116 -3.3(9) . . . . ?
C113 C112 C117 C118 174.7(6) . . . . ?
C113 C114 C115 C116 -2.4(11) . . . . ?
C120 C121 C122 C123 0.6(15) . . . . ?
C120 C119 C118 C117 54.1(9) . . . . ?
C120 C124 C3 C123 3(2) . . . . ?
C38 C37 C36 C35 -170.6(6) . . . . ?
C83 C84 C85 C86 -178.4(6) . . . . ?
C134 C135 C136 C137 0.6(10) . . . . ?
C134 C133 C132 C131 0.3(15) . . . . ?
C139 N138 C128 C129 -179.4(5) . . . . ?
C139 N138 C128 C127 0.5(11) . . . . ?
C97 C96 C110 C109 -135.1(6) . . . . ?
C97 C96 C110 C105 45.5(9) . . . . ?
C97 C96 C90 C91 26.1(8) . . . . ?
C97 C96 C90 C95 -152.9(6) . . . . ?
C97 C102 C101 C100 -0.7(12) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C33 C34 C35 C36 -112.0(6) . . . . ?
C33 C34 C29 C30 0.8(8) . . . . ?
C33 C34 C29 C28 -176.5(5) . . . . ?
C80 C81 C82 C83 -112.4(6) . . . . ?
C80 C79 C78 C77 1.2(9) . . . . ?
C64 C65 C66 C67 1.3(19) . . . . ?
C31 C30 C29 C34 -1.5(9) . . . . ?
C31 C30 C29 C28 175.9(5) . . . . ?
C119 C120 C124 C3 177.8(10) . . . . ?
C18 C17 C16 C21 1.1(10) . . . . ?
C18 C17 C16 C15 -175.1(6) . . . . ?
C117 C112 C113 C114 2.9(9) . . . . ?
C117 C116 C115 C114 2.0(12) . . . . ?
C131 C127 C126 C130 -178.5(6) . . . . ?
C131 C127 C126 C134 1.9(9) . . . . ?
C131 C127 C128 N138 -1.4(13) . . . . ?
C131 C127 C128 C129 178.5(8) . . . . ?
C11 C12 C13 C8 -0.7(11) . . . . ?
C11 C12 C13 C14 -179.9(7) . . . . ?
C105 C110 C109 C108 0.1(10) . . . . ?
C103 C102 C101 C100 -179.4(8) . . . . ?
C116 C117 C118 C119 113.3(8) . . . . ?
C85 C84 C83 C82 -160.6(6) . . . . ?
C108 C107 C106 C105 0.2(14) . . . . ?
C106 C105 C104 C103 -166.3(8) . . . . ?
C106 C107 C108 C109 0.5(14) . . . . ?
C118 C117 C116 C115 -177.1(7) . . . . ?
C122 C121 C120 C119 179.6(8) . . . . ?
C122 C121 C120 C124 1.9(11) . . . . ?
C122 C123 C3 C124 -1(2) . . . . ?
C102 C97 C98 C99 -1.5(16) . . . . ?
C102 C103 C104 C105 -67.5(11) . . . . ?
C102 C101 C100 C99 -2.1(18) . . . . ?
C66 C67 C68 C69 -179.0(9) . . . . ?
C104 C105 C106 C107 -178.1(8) . . . . ?
C104 C103 C102 C97 68.4(10) . . . . ?
C104 C103 C102 C101 -113.0(9) . . . . ?
C98 C97 C102 C103 -178.8(8) . . . . ?
C98 C97 C102 C101 2.5(12) . . . . ?
C124 C120 C119 C118 175.7(7) . . . . ?
C101 C100 C99 C98 3(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 114 electrons were 
found in a volume of 600Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
3[CH2Cl2] per Unit Cell 
which account for 252 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 0.100 0.085 0.640 34.9 0.2 ?
2 0.042 0.487 0.034 222.3 56.2 '3 Dichloromethane'
3 0.042 0.513 0.534 222.3 56.1 '3 Dichloromethane'
4 0.100 0.915 0.140 34.9 0.0 ?
5 0.389 0.176 0.675 7.2 0.6 ?
6 0.389 0.824 0.175 7.2 0.6 ?
7 0.549 0.323 0.383 19.0 0.4 ?
8 0.549 0.677 0.883 19.0 0.5 ?
9 0.617 0.472 0.675 8.1 0.0 ?
10 0.617 0.528 0.175 8.1 0.0 ?
11 0.809 0.101 0.463 16.3 0.7 ?
12 0.809 0.899 -0.037 16.3 0.0 ?

_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 2.121
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_tx15396a_auto
_database_code_depnum_ccdc_archive 'CCDC 2372214'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_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         'C69 H51 Br2 F N2 Ni'
_chemical_formula_sum            'C69 H51 Br2 F N2 Ni'
_chemical_formula_weight         1145.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiBrFCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9938(8)
_cell_length_b                   15.5349(4)
_cell_length_c                   21.2740(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.450(3)
_cell_angle_gamma                90
_cell_volume                     6173.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16491
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      76.6600
_cell_measurement_theta_min      3.6720
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.512
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -49.00   0.50    1.10    --  -46.17 -50.00 -93.00  140
  2  ω    -51.00  27.00   0.50    1.10    --  -46.17  50.00  52.00  156
  3  ω     35.00  83.00   0.50    1.10    --   46.17  50.00  52.00   96
  4  ω    -26.00  51.00   0.50    1.10    --   46.17 -50.00 -93.00  154
  5  ω   -173.00 -89.00   0.50    4.40    -- -104.50 -50.00 -93.00  168
  6  ω     95.00 135.00   0.50    4.40    --  108.85  50.00  52.00   80
  7  ω    -39.00   8.00   0.50    1.10    --  -46.17  38.00-150.00   94
  8  ω     20.00  60.00   0.50    1.10    --   46.17-125.00-180.00   80
  9  ω   -126.00 -97.00   0.50    4.40    -- -104.50 -61.00   0.00   58
 10  ω    -95.00 -33.00   0.50    4.40    -- -104.50  77.00  90.00  124
 11  ω    -65.00 -39.00   0.50    4.40    -- -104.50  61.00 -90.00   52
 12  ω    -67.00 -36.00   0.50    4.40    -- -104.50  61.00-180.00   62
 13  ω    -67.00 -32.00   0.50    4.40    -- -104.50  61.00-120.00   70
 14  ω    -63.00 -36.00   0.50    4.40    -- -104.50  61.00 -30.00   54
 15  ω   -165.00-124.00   0.50    4.40    -- -104.50 -61.00 -30.00   82
 16  ω   -123.00 -87.00   0.50    4.40    -- -104.50 -61.00 -30.00   72
 17  ω   -169.00-133.00   0.50    4.40    -- -104.50 -61.00   0.00   72
 18  ω    -80.00 -32.00   0.50    4.40    -- -104.50  77.00 120.00   96
 19  ω     82.00 110.00   0.50    4.40    --  108.85-125.00  60.00   56
 20  ω     47.00  75.00   0.50    4.40    --  108.85-125.00  60.00   56
 21  ω     97.00 162.00   0.50    4.40    --  108.85  61.00 120.00  130
 22  ω     39.00 100.00   0.50    4.40    --  108.85 -77.00 150.00  122
 23  ω     66.00 112.00   0.50    4.40    --  108.85-125.00  90.00   92
 24  ω     44.00 100.00   0.50    4.40    --  108.85 -94.00 -30.00  112
 25  ω     38.00  73.00   0.50    4.40    --  108.85 -61.00 -30.00   70
 26  ω     37.00  71.00   0.50    4.40    --  108.85 -61.00 150.00   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      0.0001554000
_diffrn_orient_matrix_UB_12      0.0560903000
_diffrn_orient_matrix_UB_13      -0.0595810000
_diffrn_orient_matrix_UB_21      0.0797003000
_diffrn_orient_matrix_UB_22      -0.0214945000
_diffrn_orient_matrix_UB_23      0.0020780000
_diffrn_orient_matrix_UB_31      -0.0216374000
_diffrn_orient_matrix_UB_32      -0.0788641000
_diffrn_orient_matrix_UB_33      -0.0430643000
_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                10209
_reflns_number_total             12419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.1269
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1479P)²+109.4023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3153
_refine_ls_wR_factor_ref         0.3264
_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:
 C40(H40), C25(H25), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C33(H33A,H33B), C32(H32A,H32B), C12(H12A,H12B), C47(H47A,
 H47B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C67(H67), C52(H52), C35(H35), C20(H20), C37(H37), C24(H24),
 C61(H61), C50(H50), C53(H53), C65(H65), C51(H51), C66(H66), C73(H73), C71(H71),
  C70(H70), C74(H74), C36(H36), C63(H63), C27(H27), C42(H42), C14(H14),
 C30(H30), C29(H29), C62(H62), C45(H45), C15(H15), C28(H28), C16(H16), C9(H9),
 C6(H6), C17(H17), C43(H43), C44(H44), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.65176(6) 0.63380(6) 0.87622(4) 0.0461(3) Uani 1 1 d . . . . .
Br2 Br 0.65980(6) 0.89850(7) 0.88317(4) 0.0530(3) Uani 1 1 d . . . . .
Ni3 Ni 0.62929(8) 0.76824(9) 0.82861(6) 0.0390(4) Uani 1 1 d . . . . .
F75 F 0.2963(3) 0.7686(4) 0.9124(3) 0.0638(16) Uani 1 1 d . . . . .
N55 N 0.6452(3) 0.7718(4) 0.7364(3) 0.0305(13) Uani 1 1 d . . . . .
N68 N 0.5263(4) 0.7818(4) 0.7864(3) 0.0348(14) Uani 1 1 d . . . . .
C56 C 0.5649(4) 0.7856(4) 0.6285(3) 0.0296(15) Uani 1 1 d . . . . .
C38 C 0.5662(5) 0.5850(5) 0.6920(3) 0.0353(17) Uani 1 1 d . . . . .
H38 H 0.569691 0.589611 0.736978 0.042 Uiso 1 1 calc R U . . .
C59 C 0.5195(4) 0.7887(5) 0.7257(3) 0.0299(15) Uani 1 1 d . . . . .
C22 C 0.7117(4) 0.7649(5) 0.7116(3) 0.0325(15) Uani 1 1 d . . . . .
C67 C 0.6001(5) 0.7802(5) 0.5775(3) 0.0350(17) Uani 1 1 d . . . . .
H67 H 0.650239 0.769880 0.584601 0.042 Uiso 1 1 calc R U . . .
C57 C 0.4908(5) 0.8010(4) 0.6168(3) 0.0320(16) Uani 1 1 d . . . . .
C60 C 0.5867(4) 0.7802(4) 0.6979(3) 0.0275(14) Uani 1 1 d . . . . .
C52 C 0.5270(5) 1.0052(5) 0.6727(4) 0.0399(18) Uani 1 1 d . . . . .
H52 H 0.487301 1.014265 0.693421 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6457(5) 0.9781(5) 0.6133(4) 0.0396(18) Uani 1 1 d . . . . .
C23 C 0.7482(4) 0.8426(5) 0.7029(4) 0.0334(16) Uani 1 1 d . . . . .
C58 C 0.4595(5) 0.8057(5) 0.6715(4) 0.0368(17) Uani 1 1 d . . . . .
C35 C 0.5568(5) 0.5686(5) 0.5620(4) 0.0417(19) Uani 1 1 d . . . . .
H35 H 0.553400 0.565774 0.516974 0.050 Uiso 1 1 calc R U . . .
C69 C 0.4647(4) 0.7806(5) 0.8173(3) 0.0310(15) Uani 1 1 d . . . . .
C40 C 0.7200(4) 0.9290(5) 0.7197(4) 0.0359(17) Uani 1 1 d . . . . .
H40 H 0.708272 0.920914 0.763322 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6281(5) 0.5877(5) 0.6666(3) 0.0349(17) Uani 1 1 d . . . . .
C19 C 0.8394(5) 0.7553(5) 0.6666(4) 0.0391(18) Uani 1 1 d . . . . .
C20 C 0.8032(4) 0.6807(5) 0.6779(4) 0.0371(17) Uani 1 1 d . . . . .
H20 H 0.822685 0.626496 0.669562 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6983(5) 0.6012(5) 0.7123(3) 0.0364(17) Uani 1 1 d . . . . .
H25 H 0.684828 0.609018 0.755246 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4979(5) 0.5755(5) 0.6534(4) 0.0428(19) Uani 1 1 d . . . . .
H37 H 0.455698 0.576665 0.671447 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8124(4) 0.8344(5) 0.6816(4) 0.0367(17) Uani 1 1 d . . . . .
H24 H 0.839213 0.884888 0.677054 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6507(5) 0.9620(5) 0.6788(4) 0.0372(17) Uani 1 1 d . . . . .
C21 C 0.7390(4) 0.6832(5) 0.7012(4) 0.0360(17) Uani 1 1 d . . . . .
C61 C 0.3895(5) 0.8285(6) 0.6671(4) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.367503 0.830868 0.703742 0.062 Uiso 1 1 calc R U . . .
C50 C 0.5804(5) 1.0047(6) 0.5777(4) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.576307 1.013016 0.532913 0.055 Uiso 1 1 calc R U . . .
C64 C 0.4510(5) 0.8155(5) 0.5550(4) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.5923(4) 0.9776(5) 0.7078(4) 0.0372(17) Uani 1 1 d . . . . .
H53 H 0.596839 0.969371 0.752643 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6239(5) 0.5769(5) 0.6005(4) 0.043(2) Uani 1 1 d . . . . .
C65 C 0.4903(5) 0.8067(6) 0.5027(4) 0.046(2) Uani 1 1 d . . . . .
H65 H 0.465768 0.812680 0.459855 0.056 Uiso 1 1 calc R U . . .
C51 C 0.5198(5) 1.0195(5) 0.6067(4) 0.0403(19) Uani 1 1 d . . . . .
H51 H 0.475665 1.038520 0.582233 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5616(6) 0.7899(5) 0.5146(3) 0.044(2) Uani 1 1 d . . . . .
H66 H 0.586269 0.784542 0.479700 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9080(5) 0.7476(6) 0.6385(4) 0.0426(19) Uani 1 1 d . . . . .
H4 H 0.946071 0.730761 0.675267 0.051 Uiso 1 1 calc R U . . .
C73 C 0.4019(5) 0.8358(6) 0.8947(4) 0.047(2) Uani 1 1 d . . . . .
H73 H 0.396829 0.877049 0.926548 0.056 Uiso 1 1 calc R U . . .
C71 C 0.3562(5) 0.7144(5) 0.8324(4) 0.044(2) Uani 1 1 d . . . . .
H71 H 0.320510 0.671334 0.822191 0.053 Uiso 1 1 calc R U . . .
C48 C 0.7104(5) 0.9701(6) 0.5828(5) 0.048(2) Uani 1 1 d . . . . .
H48A H 0.695917 0.976446 0.535977 0.058 Uiso 1 1 calc R U . . .
H48B H 0.731275 0.911975 0.591524 0.058 Uiso 1 1 calc R U . . .
C70 C 0.4130(5) 0.7173(5) 0.8011(4) 0.046(2) Uani 1 1 d . . . . .
H70 H 0.417078 0.676566 0.768639 0.055 Uiso 1 1 calc R U . . .
C74 C 0.4605(5) 0.8390(5) 0.8650(4) 0.0405(19) Uani 1 1 d . . . . .
H74 H 0.497114 0.880534 0.877156 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4945(5) 0.5644(5) 0.5875(4) 0.0418(19) Uani 1 1 d . . . . .
H36 H 0.449817 0.554023 0.560389 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7610(6) 0.4748(5) 0.6651(5) 0.049(2) Uani 1 1 d . . . . .
C63 C 0.3781(6) 0.8362(7) 0.5510(5) 0.056(2) Uani 1 1 d . . . . .
H63 H 0.348209 0.841346 0.510267 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7442(5) 0.5185(5) 0.7182(5) 0.047(2) Uani 1 1 d . . . . .
C72 C 0.3513(5) 0.7740(6) 0.8785(4) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.6918(6) 0.5740(6) 0.5738(4) 0.050(2) Uani 1 1 d . . . . .
H33A H 0.718746 0.627815 0.585898 0.060 Uiso 1 1 calc R U . . .
H33B H 0.678953 0.572906 0.526533 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7785(6) 0.9981(6) 0.7284(5) 0.054(2) Uani 1 1 d . . . . .
C46 C 0.7971(5) 1.0440(6) 0.6790(5) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.7415(6) 0.4975(7) 0.5953(5) 0.058(3) Uani 1 1 d . . . . .
H32A H 0.719138 0.445829 0.572761 0.069 Uiso 1 1 calc R U . . .
H32B H 0.786693 0.507877 0.579654 0.069 Uiso 1 1 calc R U . . .
C12 C 0.8093(6) 0.7612(8) 0.5152(5) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.782231 0.770916 0.550228 0.075 Uiso 1 1 calc R U . . .
H12B H 0.774308 0.751198 0.475393 0.075 Uiso 1 1 calc R U . . .
C47 C 0.7691(6) 1.0402(6) 0.6086(6) 0.066(3) Uani 1 1 d . . . . .
H47A H 0.810423 1.030774 0.586933 0.079 Uiso 1 1 calc R U . . .
H47B H 0.748954 1.097417 0.595005 0.079 Uiso 1 1 calc R U . . .
C27 C 0.7675(6) 0.4892(7) 0.7802(5) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.756437 0.521205 0.815175 0.073 Uiso 1 1 calc R U . . .
C42 C 0.8121(7) 1.0158(7) 0.7907(6) 0.070(3) Uani 1 1 d . . . . .
H42 H 0.797832 0.985997 0.825317 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8521(7) 0.6168(8) 0.4874(6) 0.071(3) Uani 1 1 d . . . . .
H14 H 0.820068 0.619356 0.447579 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8025(7) 0.3972(7) 0.6787(8) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.816204 0.366715 0.644163 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9063(5) 0.6748(6) 0.5898(6) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.8553(6) 0.6838(8) 0.5299(7) 0.071(3) Uani 1 1 d . . . . .
C29 C 0.8226(7) 0.3664(7) 0.7378(8) 0.078(4) Uani 1 1 d . . . . .
H29 H 0.847519 0.313138 0.744339 0.094 Uiso 1 1 calc R U . . .
C62 C 0.3503(6) 0.8488(8) 0.6044(6) 0.072(3) Uani 1 1 d . . . . .
H62 H 0.303346 0.871833 0.600383 0.086 Uiso 1 1 calc R U . . .
C5 C 0.9332(6) 0.8332(7) 0.6149(6) 0.065(3) Uani 1 1 d . . . . .
C45 C 0.8526(7) 1.1089(7) 0.6957(9) 0.085(4) Uani 1 1 d . . . . .
H45 H 0.865443 1.143220 0.662536 0.102 Uiso 1 1 calc R U . . .
C15 C 0.8965(8) 0.5440(8) 0.5030(7) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.894077 0.498680 0.472711 0.088 Uiso 1 1 calc R U . . .
C28 C 0.8066(8) 0.4134(8) 0.7915(7) 0.083(4) Uani 1 1 d . . . . .
H28 H 0.822492 0.393228 0.833893 0.099 Uiso 1 1 calc R U . . .
C11 C 0.8531(8) 0.8408(12) 0.5073(8) 0.101(5) Uani 1 1 d . . . . .
H11A H 0.877253 0.829415 0.470634 0.121 Uiso 1 1 calc R U . . .
H11B H 0.818470 0.887838 0.493939 0.121 Uiso 1 1 calc R U . . .
C10 C 0.9097(7) 0.8771(8) 0.5601(8) 0.078(4) Uani 1 1 d . . . . .
C16 C 0.9403(7) 0.5366(8) 0.5568(8) 0.080(4) Uani 1 1 d . . . . .
H16 H 0.968738 0.486293 0.565748 0.096 Uiso 1 1 calc R U . . .
C9 C 0.9361(8) 0.9587(8) 0.5495(8) 0.086(4) Uani 1 1 d . . . . .
H9 H 0.920423 0.986123 0.509532 0.103 Uiso 1 1 calc R U . . .
C6 C 0.9844(7) 0.8791(8) 0.6594(9) 0.091(5) Uani 1 1 d . . . . .
H6 H 1.001118 0.852253 0.699442 0.109 Uiso 1 1 calc R U . . .
C17 C 0.9457(6) 0.6033(7) 0.6019(7) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.977731 0.597550 0.641514 0.087 Uiso 1 1 calc R U . . .
C43 C 0.8669(8) 1.0771(10) 0.8029(8) 0.090(4) Uani 1 1 d . . . . .
H43 H 0.890844 1.087104 0.845490 0.108 Uiso 1 1 calc R U . . .
C44 C 0.8855(8) 1.1220(10) 0.7545(9) 0.098(5) Uani 1 1 d . . . . .
H44 H 0.922843 1.163357 0.763006 0.117 Uiso 1 1 calc R U . . .
C8 C 0.9825(10) 0.9987(10) 0.5937(11) 0.112(6) Uani 1 1 d . . . . .
H8 H 0.996257 1.056301 0.587129 0.134 Uiso 1 1 calc R U . . .
C7 C 1.0109(9) 0.9557(9) 0.6500(10) 0.100(5) Uani 1 1 d . . . . .
H7 H 1.047965 0.980541 0.680635 0.120 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
Br1 Ni3 2.3266(17) . ?
Br2 Ni3 2.3524(17) . ?
Ni3 N55 2.039(6) . ?
Ni3 N68 2.009(7) . ?
F75 C72 1.375(10) . ?
N55 C22 1.458(10) . ?
N55 C60 1.262(10) . ?
N68 C59 1.280(9) . ?
N68 C69 1.443(9) . ?
C56 C67 1.376(10) . ?
C56 C57 1.406(11) . ?
C56 C60 1.461(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(11) . ?
C38 C37 1.411(12) . ?
C59 C60 1.506(10) . ?
C59 C58 1.490(11) . ?
C22 C23 1.421(11) . ?
C22 C21 1.404(11) . ?
C67 H67 0.9500 . ?
C67 C66 1.412(11) . ?
C57 C58 1.401(10) . ?
C57 C64 1.410(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(12) . ?
C52 C51 1.402(12) . ?
C49 C54 1.402(11) . ?
C49 C50 1.393(13) . ?
C49 C48 1.495(12) . ?
C23 C40 1.513(10) . ?
C23 C24 1.381(11) . ?
C58 C61 1.363(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(13) . ?
C35 C36 1.388(13) . ?
C69 C70 1.387(12) . ?
C69 C74 1.374(10) . ?
C40 H40 1.0000 . ?
C40 C54 1.529(12) . ?
C40 C41 1.531(12) . ?
C39 C25 1.515(12) . ?
C39 C34 1.405(10) . ?
C19 C20 1.390(11) . ?
C19 C24 1.391(11) . ?
C19 C4 1.533(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(11) . ?
C25 H25 1.0000 . ?
C25 C21 1.530(11) . ?
C25 C26 1.546(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.402(12) . ?
C24 H24 0.9500 . ?
C54 C53 1.385(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.440(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.421(12) . ?
C64 C65 1.454(13) . ?
C64 C63 1.408(14) . ?
C53 H53 0.9500 . ?
C34 C33 1.502(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.359(14) . ?
C51 H51 0.9500 . ?
C66 H66 0.9500 . ?
C4 H4 1.0000 . ?
C4 C18 1.531(14) . ?
C4 C5 1.527(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(12) . ?
C73 C72 1.358(14) . ?
C71 H71 0.9500 . ?
C71 C70 1.369(13) . ?
C71 C72 1.363(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.585(15) . ?
C70 H70 0.9500 . ?
C74 H74 0.9500 . ?
C36 H36 0.9500 . ?
C31 C26 1.403(12) . ?
C31 C32 1.505(14) . ?
C31 C30 1.440(14) . ?
C63 H63 0.9500 . ?
C63 C62 1.351(17) . ?
C26 C27 1.390(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.535(15) . ?
C41 C46 1.367(14) . ?
C41 C42 1.392(15) . ?
C46 C47 1.497(16) . ?
C46 C45 1.455(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.486(17) . ?
C12 C11 1.52(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.390(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(16) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(16) . ?
C14 C15 1.414(18) . ?
C30 H30 0.9500 . ?
C30 C29 1.34(2) . ?
C18 C13 1.460(18) . ?
C18 C17 1.338(15) . ?
C29 H29 0.9500 . ?
C29 C28 1.43(2) . ?
C62 H62 0.9500 . ?
C5 C10 1.354(18) . ?
C5 C6 1.420(19) . ?
C45 H45 0.9500 . ?
C45 C44 1.31(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.292(19) . ?
C28 H28 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.51(2) . ?
C10 C9 1.398(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.32(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.322(19) . ?
C17 H17 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.34(2) . ?
C44 H44 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.39(2) . ?
C7 H7 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 Ni3 Br2 123.23(6) . . ?
N55 Ni3 Br1 113.33(18) . . ?
N55 Ni3 Br2 112.64(18) . . ?
N68 Ni3 Br1 112.03(19) . . ?
N68 Ni3 Br2 105.26(19) . . ?
N68 Ni3 N55 82.5(3) . . ?
C22 N55 Ni3 129.4(5) . . ?
C60 N55 Ni3 111.2(5) . . ?
C60 N55 C22 119.4(6) . . ?
C59 N68 Ni3 111.8(5) . . ?
C59 N68 C69 121.2(7) . . ?
C69 N68 Ni3 126.9(5) . . ?
C67 C56 C57 119.0(7) . . ?
C67 C56 C60 134.8(8) . . ?
C57 C56 C60 106.2(6) . . ?
C39 C38 H38 118.9 . . ?
C39 C38 C37 122.3(7) . . ?
C37 C38 H38 118.9 . . ?
N68 C59 C60 116.8(7) . . ?
N68 C59 C58 136.0(7) . . ?
C58 C59 C60 107.2(6) . . ?
C23 C22 N55 117.4(6) . . ?
C21 C22 N55 119.6(7) . . ?
C21 C22 C23 122.9(7) . . ?
C56 C67 H67 120.0 . . ?
C56 C67 C66 119.9(8) . . ?
C66 C67 H67 120.0 . . ?
C56 C57 C64 122.8(7) . . ?
C58 C57 C56 115.1(7) . . ?
C58 C57 C64 122.0(8) . . ?
N55 C60 C56 135.7(7) . . ?
N55 C60 C59 117.5(6) . . ?
C56 C60 C59 106.7(6) . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0(8) . . ?
C51 C52 H52 120.0 . . ?
C54 C49 C48 120.2(8) . . ?
C50 C49 C54 119.2(8) . . ?
C50 C49 C48 120.6(8) . . ?
C22 C23 C40 121.4(7) . . ?
C24 C23 C22 116.5(7) . . ?
C24 C23 C40 122.0(7) . . ?
C57 C58 C59 104.7(7) . . ?
C61 C58 C59 134.4(7) . . ?
C61 C58 C57 120.7(8) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C36 C35 C34 121.9(8) . . ?
C70 C69 N68 119.4(7) . . ?
C74 C69 N68 119.2(7) . . ?
C74 C69 C70 121.2(8) . . ?
C23 C40 H40 104.8 . . ?
C23 C40 C54 117.9(7) . . ?
C23 C40 C41 111.8(7) . . ?
C54 C40 H40 104.8 . . ?
C54 C40 C41 111.3(7) . . ?
C41 C40 H40 104.8 . . ?
C38 C39 C25 117.8(6) . . ?
C38 C39 C34 119.3(8) . . ?
C34 C39 C25 122.8(7) . . ?
C20 C19 C24 118.8(8) . . ?
C20 C19 C4 119.0(7) . . ?
C24 C19 C4 122.2(8) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(7) . . ?
C21 C20 H20 119.0 . . ?
C39 C25 H25 105.1 . . ?
C39 C25 C21 115.3(6) . . ?
C39 C25 C26 110.8(7) . . ?
C21 C25 H25 105.1 . . ?
C21 C25 C26 114.2(7) . . ?
C26 C25 H25 105.1 . . ?
C38 C37 H37 121.1 . . ?
C36 C37 C38 117.7(8) . . ?
C36 C37 H37 121.1 . . ?
C23 C24 C19 122.8(7) . . ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
C49 C54 C40 121.5(7) . . ?
C53 C54 C49 119.7(8) . . ?
C53 C54 C40 118.8(7) . . ?
C22 C21 C25 121.0(7) . . ?
C20 C21 C22 116.9(7) . . ?
C20 C21 C25 122.1(7) . . ?
C58 C61 H61 121.5 . . ?
C58 C61 C62 117.1(9) . . ?
C62 C61 H61 121.5 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.5(8) . . ?
C51 C50 H50 119.3 . . ?
C57 C64 C65 115.8(8) . . ?
C63 C64 C57 116.6(8) . . ?
C63 C64 C65 127.6(8) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(8) . . ?
C54 C53 H53 119.3 . . ?
C35 C34 C39 118.7(8) . . ?
C35 C34 C33 122.2(7) . . ?
C39 C34 C33 119.1(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(7) . . ?
C66 C65 H65 119.7 . . ?
C52 C51 C50 118.0(8) . . ?
C52 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
C67 C66 H66 119.2 . . ?
C65 C66 C67 121.6(8) . . ?
C65 C66 H66 119.2 . . ?
C19 C4 H4 105.0 . . ?
C18 C4 C19 114.0(7) . . ?
C18 C4 H4 105.0 . . ?
C5 C4 C19 113.5(7) . . ?
C5 C4 H4 105.0 . . ?
C5 C4 C18 113.0(8) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(8) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C72 C71 C70 119.4(9) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C49 C48 C47 112.0(8) . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.1(8) . . ?
C71 C70 H70 120.4 . . ?
C69 C74 C73 118.4(8) . . ?
C69 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C35 C36 C37 119.8(8) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C26 C31 C32 128.9(9) . . ?
C26 C31 C30 116.1(10) . . ?
C30 C31 C32 115.0(9) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 C64 120.8(9) . . ?
C62 C63 H63 119.6 . . ?
C31 C26 C25 123.0(8) . . ?
C27 C26 C25 115.2(8) . . ?
C27 C26 C31 121.7(9) . . ?
C73 C72 F75 118.8(8) . . ?
C73 C72 C71 121.7(8) . . ?
C71 C72 F75 119.5(9) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C34 C33 C32 115.7(7) . . ?
H33A C33 H33B 107.4 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C46 C41 C40 123.8(10) . . ?
C46 C41 C42 119.4(10) . . ?
C42 C41 C40 116.8(9) . . ?
C41 C46 C47 130.8(10) . . ?
C41 C46 C45 116.8(11) . . ?
C45 C46 C47 112.4(10) . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32A 107.2 . . ?
C31 C32 H32B 107.2 . . ?
C33 C32 H32A 107.2 . . ?
C33 C32 H32B 107.2 . . ?
H32A C32 H32B 106.9 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C13 C12 C11 111.7(10) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C48 C47 H47A 107.8 . . ?
C48 C47 H47B 107.8 . . ?
C46 C47 C48 118.2(8) . . ?
C46 C47 H47A 107.8 . . ?
C46 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(11) . . ?
C28 C27 H27 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(12) . . ?
C43 C42 H42 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(13) . . ?
C15 C14 H14 120.1 . . ?
C31 C30 H30 118.6 . . ?
C29 C30 C31 122.9(11) . . ?
C29 C30 H30 118.6 . . ?
C13 C18 C4 116.6(9) . . ?
C17 C18 C4 122.8(12) . . ?
C17 C18 C13 120.5(11) . . ?
C14 C13 C12 121.4(13) . . ?
C14 C13 C18 116.4(11) . . ?
C18 C13 C12 122.2(10) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.1(10) . . ?
C28 C29 H29 120.0 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122.1(10) . . ?
C63 C62 H62 119.0 . . ?
C10 C5 C4 130.3(12) . . ?
C10 C5 C6 113.6(12) . . ?
C6 C5 C4 115.8(12) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 C46 122.6(13) . . ?
C44 C45 H45 118.7 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.7(11) . . ?
C16 C15 H15 118.7 . . ?
C27 C28 C29 118.5(12) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C12 C11 H11A 106.5 . . ?
C12 C11 H11B 106.5 . . ?
H11A C11 H11B 106.5 . . ?
C10 C11 C12 123.4(13) . . ?
C10 C11 H11A 106.5 . . ?
C10 C11 H11B 106.5 . . ?
C5 C10 C11 122.0(12) . . ?
C5 C10 C9 121.6(15) . . ?
C9 C10 C11 116.4(15) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(13) . . ?
C17 C16 H16 120.1 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(16) . . ?
C8 C9 H9 119.2 . . ?
C5 C6 H6 117.1 . . ?
C7 C6 C5 125.9(18) . . ?
C7 C6 H6 117.1 . . ?
C18 C17 C16 120.8(14) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(14) . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.4(13) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.4(14) . . ?
C7 C8 H8 120.3 . . ?
C6 C7 C8 117.6(17) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?

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
Ni3 N55 C22 C23 -91.6(8) . . . . ?
Ni3 N55 C22 C21 84.7(8) . . . . ?
Ni3 N55 C60 C56 -179.3(6) . . . . ?
Ni3 N55 C60 C59 2.1(7) . . . . ?
Ni3 N68 C59 C60 3.6(8) . . . . ?
Ni3 N68 C59 C58 -174.9(7) . . . . ?
Ni3 N68 C69 C70 -118.2(7) . . . . ?
Ni3 N68 C69 C74 57.8(9) . . . . ?
N55 C22 C23 C40 1.2(10) . . . . ?
N55 C22 C23 C24 177.7(7) . . . . ?
N55 C22 C21 C20 -179.5(7) . . . . ?
N55 C22 C21 C25 3.0(11) . . . . ?
N68 C59 C60 N55 -4.0(9) . . . . ?
N68 C59 C60 C56 176.9(6) . . . . ?
N68 C59 C58 C57 -177.7(8) . . . . ?
N68 C59 C58 C61 7.6(16) . . . . ?
N68 C69 C70 C71 177.3(7) . . . . ?
N68 C69 C74 C73 -178.8(7) . . . . ?
C56 C67 C66 C65 1.6(11) . . . . ?
C56 C57 C58 C59 -1.9(8) . . . . ?
C56 C57 C58 C61 173.6(8) . . . . ?
C56 C57 C64 C65 4.9(11) . . . . ?
C56 C57 C64 C63 -175.5(8) . . . . ?
C38 C39 C25 C21 -118.1(7) . . . . ?
C38 C39 C25 C26 110.2(8) . . . . ?
C38 C39 C34 C35 3.6(11) . . . . ?
C38 C39 C34 C33 -175.9(7) . . . . ?
C38 C37 C36 C35 -4.2(12) . . . . ?
C59 N68 C69 C70 59.0(10) . . . . ?
C59 N68 C69 C74 -125.0(8) . . . . ?
C59 C58 C61 C62 172.8(9) . . . . ?
C22 N55 C60 C56 -0.3(11) . . . . ?
C22 N55 C60 C59 -178.9(6) . . . . ?
C22 C23 C40 C54 -68.7(10) . . . . ?
C22 C23 C40 C41 160.5(8) . . . . ?
C22 C23 C24 C19 2.7(12) . . . . ?
C67 C56 C57 C58 -179.9(7) . . . . ?
C67 C56 C57 C64 -3.3(10) . . . . ?
C67 C56 C60 N55 3.2(14) . . . . ?
C67 C56 C60 C59 -178.0(8) . . . . ?
C57 C56 C67 C66 -0.1(10) . . . . ?
C57 C56 C60 N55 -175.8(7) . . . . ?
C57 C56 C60 C59 3.0(7) . . . . ?
C57 C58 C61 C62 -1.2(14) . . . . ?
C57 C64 C65 C66 -3.3(11) . . . . ?
C57 C64 C63 C62 5.7(14) . . . . ?
C60 N55 C22 C23 89.6(8) . . . . ?
C60 N55 C22 C21 -94.1(8) . . . . ?
C60 C56 C67 C66 -179.0(7) . . . . ?
C60 C56 C57 C58 -0.7(8) . . . . ?
C60 C56 C57 C64 175.9(6) . . . . ?
C60 C59 C58 C57 3.6(8) . . . . ?
C60 C59 C58 C61 -171.0(9) . . . . ?
C49 C54 C53 C52 3.2(11) . . . . ?
C49 C50 C51 C52 -1.1(12) . . . . ?
C49 C48 C47 C46 57.0(11) . . . . ?
C23 C22 C21 C20 -3.5(11) . . . . ?
C23 C22 C21 C25 179.0(7) . . . . ?
C23 C40 C54 C49 -61.6(10) . . . . ?
C23 C40 C54 C53 119.6(8) . . . . ?
C23 C40 C41 C46 84.2(11) . . . . ?
C23 C40 C41 C42 -97.9(10) . . . . ?
C58 C59 C60 N55 174.9(6) . . . . ?
C58 C59 C60 C56 -4.1(7) . . . . ?
C58 C57 C64 C65 -178.8(7) . . . . ?
C58 C57 C64 C63 0.8(12) . . . . ?
C58 C61 C62 C63 7.8(17) . . . . ?
C35 C34 C33 C32 -115.0(9) . . . . ?
C69 N68 C59 C60 -173.9(6) . . . . ?
C69 N68 C59 C58 7.5(13) . . . . ?
C40 C23 C24 C19 179.2(8) . . . . ?
C40 C54 C53 C52 -177.9(7) . . . . ?
C40 C41 C46 C47 -0.7(16) . . . . ?
C40 C41 C46 C45 178.5(9) . . . . ?
C40 C41 C42 C43 179.1(12) . . . . ?
C39 C38 C37 C36 3.2(12) . . . . ?
C39 C25 C21 C22 67.1(9) . . . . ?
C39 C25 C21 C20 -110.3(8) . . . . ?
C39 C25 C26 C31 52.8(11) . . . . ?
C39 C25 C26 C27 -126.5(9) . . . . ?
C39 C34 C33 C32 64.6(10) . . . . ?
C19 C20 C21 C22 1.2(12) . . . . ?
C19 C20 C21 C25 178.7(8) . . . . ?
C19 C4 C18 C13 66.5(11) . . . . ?
C19 C4 C18 C17 -109.3(10) . . . . ?
C19 C4 C5 C10 -79.2(14) . . . . ?
C19 C4 C5 C6 93.8(11) . . . . ?
C20 C19 C24 C23 -4.9(13) . . . . ?
C20 C19 C4 C18 36.0(12) . . . . ?
C20 C19 C4 C5 167.3(9) . . . . ?
C25 C39 C34 C35 -177.2(7) . . . . ?
C25 C39 C34 C33 3.2(11) . . . . ?
C25 C26 C27 C28 177.3(10) . . . . ?
C37 C38 C39 C25 177.9(7) . . . . ?
C37 C38 C39 C34 -2.9(11) . . . . ?
C24 C23 C40 C54 115.0(8) . . . . ?
C24 C23 C40 C41 -15.9(11) . . . . ?
C24 C19 C20 C21 2.9(13) . . . . ?
C24 C19 C4 C18 -144.4(9) . . . . ?
C24 C19 C4 C5 -13.0(13) . . . . ?
C54 C49 C50 C51 2.9(12) . . . . ?
C54 C49 C48 C47 -65.9(10) . . . . ?
C54 C40 C41 C46 -49.9(11) . . . . ?
C54 C40 C41 C42 128.0(10) . . . . ?
C21 C22 C23 C40 -174.9(7) . . . . ?
C21 C22 C23 C24 1.6(11) . . . . ?
C21 C25 C26 C31 -79.4(11) . . . . ?
C21 C25 C26 C27 101.3(9) . . . . ?
C50 C49 C54 C40 177.3(7) . . . . ?
C50 C49 C54 C53 -3.9(11) . . . . ?
C50 C49 C48 C47 111.7(9) . . . . ?
C64 C57 C58 C59 -178.5(7) . . . . ?
C64 C57 C58 C61 -3.0(12) . . . . ?
C64 C65 C66 C67 0.2(12) . . . . ?
C64 C63 C62 C61 -10.3(18) . . . . ?
C53 C52 C51 C50 0.3(11) . . . . ?
C34 C35 C36 C37 5.2(12) . . . . ?
C34 C39 C25 C21 62.7(10) . . . . ?
C34 C39 C25 C26 -69.0(9) . . . . ?
C34 C33 C32 C31 -49.1(13) . . . . ?
C65 C64 C63 C62 -174.7(10) . . . . ?
C51 C52 C53 C54 -1.4(11) . . . . ?
C4 C19 C20 C21 -177.5(8) . . . . ?
C4 C19 C24 C23 175.4(8) . . . . ?
C4 C18 C13 C12 2.7(15) . . . . ?
C4 C18 C13 C14 -177.6(9) . . . . ?
C4 C18 C17 C16 177.4(10) . . . . ?
C4 C5 C10 C11 -5(2) . . . . ?
C4 C5 C10 C9 174.7(11) . . . . ?
C4 C5 C6 C7 -176.8(12) . . . . ?
C48 C49 C54 C40 -5.0(11) . . . . ?
C48 C49 C54 C53 173.8(7) . . . . ?
C48 C49 C50 C51 -174.8(8) . . . . ?
C70 C69 C74 C73 -2.9(12) . . . . ?
C70 C71 C72 F75 -176.7(8) . . . . ?
C70 C71 C72 C73 -0.7(14) . . . . ?
C74 C69 C70 C71 1.4(13) . . . . ?
C74 C73 C72 F75 175.2(8) . . . . ?
C74 C73 C72 C71 -0.9(14) . . . . ?
C36 C35 C34 C39 -4.8(12) . . . . ?
C36 C35 C34 C33 174.7(8) . . . . ?
C31 C26 C27 C28 -2.0(17) . . . . ?
C31 C30 C29 C28 -4(2) . . . . ?
C63 C64 C65 C66 177.2(9) . . . . ?
C26 C25 C21 C22 -162.9(7) . . . . ?
C26 C25 C21 C20 19.7(11) . . . . ?
C26 C31 C32 C33 -5.2(16) . . . . ?
C26 C31 C30 C29 1.8(17) . . . . ?
C26 C27 C28 C29 0.1(19) . . . . ?
C72 C73 C74 C69 2.6(13) . . . . ?
C72 C71 C70 C69 0.4(13) . . . . ?
C41 C40 C54 C49 69.5(10) . . . . ?
C41 C40 C54 C53 -109.4(8) . . . . ?
C41 C46 C47 C48 -3.1(16) . . . . ?
C41 C46 C45 C44 2.2(19) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C46 C41 C42 C43 -2.9(18) . . . . ?
C46 C45 C44 C43 -3(3) . . . . ?
C32 C31 C26 C25 1.6(16) . . . . ?
C32 C31 C26 C27 -179.2(10) . . . . ?
C32 C31 C30 C29 -177.9(12) . . . . ?
C12 C11 C10 C5 11(2) . . . . ?
C12 C11 C10 C9 -168.8(13) . . . . ?
C47 C46 C45 C44 -178.5(14) . . . . ?
C42 C41 C46 C47 -178.5(11) . . . . ?
C42 C41 C46 C45 0.7(15) . . . . ?
C42 C43 C44 C45 0(3) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C30 C31 C26 C25 -178.2(9) . . . . ?
C30 C31 C26 C27 1.1(15) . . . . ?
C30 C31 C32 C33 174.6(10) . . . . ?
C30 C29 C28 C27 3(2) . . . . ?
C18 C4 C5 C10 52.7(15) . . . . ?
C18 C4 C5 C6 -134.4(10) . . . . ?
C13 C12 C11 C10 -61.6(18) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C13 C18 C17 C16 1.8(17) . . . . ?
C5 C4 C18 C13 -65.1(11) . . . . ?
C5 C4 C18 C17 119.1(11) . . . . ?
C5 C10 C9 C8 -4(2) . . . . ?
C5 C6 C7 C8 5(2) . . . . ?
C45 C46 C47 C48 177.7(9) . . . . ?
C15 C14 C13 C12 -179.9(11) . . . . ?
C15 C14 C13 C18 0.4(17) . . . . ?
C15 C16 C17 C18 -0.4(19) . . . . ?
C11 C12 C13 C14 -113.1(14) . . . . ?
C11 C12 C13 C18 66.5(15) . . . . ?
C11 C10 C9 C8 176.0(15) . . . . ?
C10 C5 C6 C7 -2.7(19) . . . . ?
C10 C9 C8 C7 6(2) . . . . ?
C9 C8 C7 C6 -7(2) . . . . ?
C6 C5 C10 C11 -178.0(12) . . . . ?
C6 C5 C10 C9 1.6(17) . . . . ?
C17 C18 C13 C12 178.6(10) . . . . ?
C17 C18 C13 C14 -1.7(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.145 -0.192 1565.4 345.8 '10 hexane'

_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 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# 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_tx15397_auto
_database_code_depnum_ccdc_archive 'CCDC 2372215'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_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         'C70 H54 Br2 N2 Ni O'
_chemical_formula_sum            'C70 H54 Br2 N2 Ni O'
_chemical_formula_weight         1157.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBrClNiO
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.7377(2)
_cell_length_b                   12.96667(17)
_cell_length_c                   22.3479(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.2173(11)
_cell_angle_gamma                90
_cell_volume                     5931.75(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16563
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      77.0360
_cell_measurement_theta_min      3.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22161
_diffrn_reflns_point_group_measured_fraction_full 0.668
_diffrn_reflns_point_group_measured_fraction_max 0.634
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.830
_diffrn_reflns_theta_min         3.955
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00  96.00   0.50    0.05    --   46.54-148.00-128.00   52
  2  ω     55.00  93.00   0.50    0.05    --   46.54-124.00  35.00   76
  3  ω     57.00 112.00   0.50    0.10    --  108.85-125.00 120.00  110
  4  ω     36.00 105.00   0.50    0.10    --  108.85 -94.00  30.00  138
  5  ω     36.00 109.00   0.50    0.10    --  108.85 -77.00  60.00  146
  6  ω     36.00  65.00   0.50    0.10    --  108.85 -61.00  90.00   58
  7  ω     -3.00  30.00   0.50    0.05    --   46.54 -19.00  90.00   66
  8  ω     37.00  70.00   0.50    0.10    --  108.85 -61.00-150.00   66
  9  ω     95.00 168.00   0.50    0.10    --  108.85  45.00-150.00  146
 10  ω     87.00 136.00   0.50    0.10    --  108.85 148.00 -80.00   98
 11  ω     68.00 115.00   0.50    0.05    --   46.54 148.00 -80.00   94
 12  ω    105.00 130.00   0.50    0.10    --  108.85 124.00 115.00   50
 13  ω    -22.00  12.00   0.50    0.05    --  -46.54  19.00 -30.00   68
 14  ω    -22.00  23.00   0.50    0.05    --  -46.54  19.00  60.00   90
 15  ω    -27.00  27.00   0.50    0.05    --  -46.54  38.00  90.00  108
 16  ω    -68.00 -43.00   0.50    0.10    -- -104.50  61.00 -30.00   50
 17  ω    -62.00 -37.00   0.50    0.10    -- -104.50 111.00  89.70   50
 18  ω   -107.00 -35.00   0.50    0.10    -- -104.50 124.00 115.00  144
 19  ω   -108.00 -82.00   0.50    0.10    -- -104.50 111.00  89.70   52
 20  ω   -126.00 -31.00   0.50    0.10    -- -104.50 148.00 -80.00  190
 21  ω   -114.00 -89.00   0.50    0.10    -- -104.50 -44.00 -69.55   50
 22  ω   -112.00 -76.00   0.50    0.10    -- -104.50-124.00  35.00   72
 23  ω   -173.00 -90.00   0.50    0.10    -- -104.50 -45.00  39.38  166
 24  ω   -167.00-140.00   0.50    0.10    -- -104.50 -44.00 -69.55   54
 25  ω   -118.00 -60.00   0.50    0.05    --  -46.54-148.00-128.00  116
;
_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      -0.0420631000
_diffrn_orient_matrix_UB_12      0.0301245000
_diffrn_orient_matrix_UB_13      -0.0606860000
_diffrn_orient_matrix_UB_21      0.0164410000
_diffrn_orient_matrix_UB_22      0.1144922000
_diffrn_orient_matrix_UB_23      0.0131086000
_diffrn_orient_matrix_UB_31      0.0603073000
_diffrn_orient_matrix_UB_32      -0.0101798000
_diffrn_orient_matrix_UB_33      -0.0318214000
_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         0.327
_reflns_Friedel_fraction_full    0.338
_reflns_Friedel_fraction_max     0.313
_reflns_number_gt                7798
_reflns_number_total             8038
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.120(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+13.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C44(H44), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C36(H36A,H36B), C37(H37A,H37B), C15(H15A,H15B), C52(H52A,
 H52B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C24(H24), C71(H71), C78(H78), C55(H55), C28(H28), C65(H65),
 C70(H70), C54(H54), C42(H42), C10(H10), C77(H77), C31(H31), C69(H69), C46(H46),
  C33(H33), C67(H67), C32(H32), C12(H12), C41(H41), C11(H11), C21(H21),
 C13(H13), C39(H39), C75(H75), C74(H74), C48(H48), C19(H19), C66(H66), C40(H40),
  C49(H49), C47(H47), C18(H18), C57(H57), C56(H56), C20(H20)
2.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C)
;
_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
Br1 Br 0.93153(3) 0.16390(6) 0.58559(3) 0.03840(17) Uani 1 1 d . . . . .
Br2 Br 0.83546(4) 0.39059(6) 0.65882(4) 0.0464(2) Uani 1 1 d . . . . .
Ni3 Ni 0.85024(5) 0.21626(8) 0.64167(4) 0.0265(2) Uani 1 1 d . . . . .
N59 N 0.7615(2) 0.1472(3) 0.61941(19) 0.0180(8) Uani 1 1 d . . . . .
C29 C 0.5549(3) 0.2129(4) 0.4187(2) 0.0193(10) Uani 1 1 d . . . . .
H29 H 0.570352 0.267470 0.392722 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6108(3) 0.1997(4) 0.4726(2) 0.0191(10) Uani 1 1 d . . . . .
C34 C 0.3893(3) 0.2490(5) 0.4748(3) 0.0310(12) Uani 1 1 d . . . . .
H34 H 0.355285 0.210462 0.487978 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7136(2) 0.1168(4) 0.5132(2) 0.0180(9) Uani 1 1 d . . . . .
C27 C 0.6597(3) 0.2331(4) 0.5776(2) 0.0174(9) Uani 1 1 d . . . . .
C24 C 0.6643(3) 0.1382(4) 0.4659(2) 0.0187(9) Uani 1 1 d . . . . .
H24 H 0.666743 0.109919 0.427108 0.022 Uiso 1 1 calc R U . . .
C71 C 0.6470(3) -0.0302(4) 0.6236(2) 0.0219(10) Uani 1 1 d . . . . .
H71 H 0.633948 0.002495 0.585592 0.026 Uiso 1 1 calc R U . . .
C78 C 0.8886(3) 0.1502(4) 0.8239(3) 0.0270(11) Uani 1 1 d . . . . .
H78 H 0.844063 0.158404 0.828209 0.032 Uiso 1 1 calc R U . . .
C62 C 0.7030(3) -0.0003(4) 0.6613(2) 0.0205(10) Uani 1 1 d . . . . .
C64 C 0.8046(3) 0.0652(4) 0.7131(2) 0.0205(10) Uani 1 1 d . . . . .
C55 C 0.6354(4) 0.1169(5) 0.7962(3) 0.0378(15) Uani 1 1 d . . . . .
H55 H 0.631047 0.076345 0.830759 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6100(3) 0.2484(4) 0.5271(2) 0.0202(10) Uani 1 1 d . . . . .
H28 H 0.574920 0.293806 0.531019 0.024 Uiso 1 1 calc R U . . .
C65 C 0.8030(3) -0.0591(5) 0.8066(3) 0.0307(13) Uani 1 1 d . . . . .
H65 H 0.842947 -0.037100 0.830043 0.037 Uiso 1 1 calc R U . . .
C70 C 0.6093(3) -0.1108(4) 0.6431(3) 0.0277(12) Uani 1 1 d . . . . .
H70 H 0.570455 -0.131474 0.617403 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5882(3) 0.1141(5) 0.7470(3) 0.0320(13) Uani 1 1 d . . . . .
H54 H 0.550572 0.072879 0.748159 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5644(3) 0.1173(5) 0.3218(3) 0.0278(12) Uani 1 1 d . . . . .
H42 H 0.581604 0.178756 0.307382 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8250(3) -0.0762(4) 0.5853(3) 0.0254(11) Uani 1 1 d . . . . .
H10 H 0.858366 -0.026033 0.595210 0.031 Uiso 1 1 calc R U . . .
C77 C 0.9371(3) 0.1597(5) 0.8746(3) 0.0280(12) Uani 1 1 d . . . . .
H77 H 0.925577 0.175506 0.913061 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4847(3) 0.3625(5) 0.4346(3) 0.0254(11) Uani 1 1 d . . . . .
H31 H 0.517256 0.402857 0.420178 0.030 Uiso 1 1 calc R U . . .
C69 C 0.6268(3) -0.1603(4) 0.6976(3) 0.0283(12) Uani 1 1 d . . . . .
H69 H 0.600240 -0.214548 0.708674 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6409(4) 0.4818(5) 0.6295(3) 0.0325(13) Uani 1 1 d . . . . .
H46 H 0.686805 0.486945 0.630869 0.039 Uiso 1 1 calc R U . . .
C73 C 0.9044(3) 0.1290(4) 0.7676(3) 0.0238(11) Uani 1 1 d . . . . .
C60 C 0.7814(3) -0.0169(4) 0.7515(2) 0.0231(11) Uani 1 1 d . . . . .
C9 C 0.7731(3) -0.0559(4) 0.5394(2) 0.0223(10) Uani 1 1 d . . . . .
C44 C 0.6593(3) 0.2924(4) 0.6370(2) 0.0208(10) Uani 1 1 d . . . . .
H44 H 0.703833 0.323548 0.647208 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7220(3) -0.0511(4) 0.7173(2) 0.0220(10) Uani 1 1 d . . . . .
C33 C 0.3836(3) 0.3535(5) 0.4714(3) 0.0353(14) Uani 1 1 d . . . . .
H33 H 0.346275 0.386046 0.482532 0.042 Uiso 1 1 calc R U . . .
C67 C 0.7084(4) -0.1726(5) 0.7956(3) 0.0339(14) Uani 1 1 d . . . . .
H67 H 0.684836 -0.226086 0.811515 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4313(3) 0.4121(5) 0.4520(3) 0.0333(13) Uani 1 1 d . . . . .
H32 H 0.427885 0.485155 0.450607 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7812(4) -0.2438(5) 0.6012(4) 0.0439(17) Uani 1 1 d . . . . .
H12 H 0.783873 -0.307555 0.622337 0.053 Uiso 1 1 calc R U . . .
C50 C 0.5444(3) 0.3765(5) 0.6278(2) 0.0282(12) Uani 1 1 d . . . . .
C68 C 0.6845(3) -0.1308(4) 0.7377(3) 0.0259(11) Uani 1 1 d . . . . .
C41 C 0.5577(4) 0.0293(6) 0.2850(3) 0.0390(15) Uani 1 1 d . . . . .
H41 H 0.570591 0.031333 0.246132 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8287(4) -0.1685(5) 0.6168(3) 0.0367(14) Uani 1 1 d . . . . .
H11 H 0.863719 -0.180406 0.649063 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5234(3) 0.0240(4) 0.4009(3) 0.0241(11) Uani 1 1 d . . . . .
C53 C 0.5929(3) 0.1707(4) 0.6936(2) 0.0255(11) Uani 1 1 d . . . . .
C8 C 0.7709(3) 0.0463(4) 0.5049(2) 0.0235(10) Uani 1 1 d . . . . .
H8 H 0.810833 0.084500 0.523934 0.028 Uiso 1 1 calc R U . . .
C76 C 1.0023(3) 0.1460(5) 0.8687(3) 0.0286(12) Uani 1 1 d . . . . .
C21 C 0.8214(3) 0.1043(5) 0.4177(3) 0.0297(12) Uani 1 1 d . . . . .
H21 H 0.843590 0.153202 0.445266 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7306(3) -0.2255(5) 0.5552(3) 0.0369(14) Uani 1 1 d . . . . .
H13 H 0.698730 -0.277849 0.544815 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5164(3) -0.0624(5) 0.3640(3) 0.0342(13) Uani 1 1 d . . . . .
H39 H 0.500374 -0.124717 0.378448 0.041 Uiso 1 1 calc R U . . .
C51 C 0.5050(3) 0.2779(6) 0.6318(3) 0.0347(13) Uani 1 1 d . . . . .
H51A H 0.472825 0.273378 0.594101 0.042 Uiso 1 1 calc R U . . .
H51B H 0.479790 0.287375 0.665505 0.042 Uiso 1 1 calc R U . . .
C58 C 0.6498(3) 0.2283(4) 0.6924(2) 0.0225(10) Uani 1 1 d . . . . .
C75 C 1.0185(3) 0.1267(5) 0.8110(3) 0.0344(14) Uani 1 1 d . . . . .
H75 H 1.062953 0.118246 0.806573 0.041 Uiso 1 1 calc R U . . .
C74 C 0.9707(3) 0.1201(5) 0.7608(3) 0.0291(12) Uani 1 1 d . . . . .
H74 H 0.982209 0.109585 0.721813 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7783(3) 0.0347(4) 0.4380(3) 0.0254(11) Uani 1 1 d . . . . .
C80 C 1.0394(4) 0.1653(7) 0.9743(3) 0.048(2) Uani 1 1 d . . . . .
H80A H 1.002969 0.120113 0.979902 0.072 Uiso 1 1 calc R U . . .
H80B H 1.027464 0.237205 0.980569 0.072 Uiso 1 1 calc R U . . .
H80C H 1.078007 0.146992 1.003730 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4419(4) 0.0811(5) 0.4669(4) 0.0389(14) Uani 1 1 d . . . . .
H36A H 0.406730 0.053909 0.435682 0.047 Uiso 1 1 calc R U . . .
H36B H 0.429127 0.066499 0.506835 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4434(3) 0.1959(5) 0.4595(2) 0.0259(11) Uani 1 1 d . . . . .
C48 C 0.5364(5) 0.5639(6) 0.6226(3) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.510274 0.624425 0.619455 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7980(5) 0.0356(6) 0.3175(3) 0.0464(18) Uani 1 1 d . . . . .
H19 H 0.803783 0.035611 0.276242 0.056 Uiso 1 1 calc R U . . .
C66 C 0.7645(4) -0.1372(6) 0.8285(3) 0.0409(16) Uani 1 1 d . . . . .
H66 H 0.778708 -0.165372 0.867614 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5329(4) -0.0589(5) 0.3048(3) 0.0396(15) Uani 1 1 d . . . . .
H40 H 0.526640 -0.117827 0.279280 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5080(4) 0.4677(6) 0.6238(3) 0.0382(16) Uani 1 1 d . . . . .
H49 H 0.461931 0.463307 0.621822 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5039(3) 0.0190(4) 0.4628(3) 0.0295(12) Uani 1 1 d . . . . .
H37A H 0.540082 0.045852 0.493065 0.035 Uiso 1 1 calc R U . . .
H37B H 0.496498 -0.053871 0.472985 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6035(5) 0.5706(5) 0.6262(3) 0.0454(18) Uani 1 1 d . . . . .
H47 H 0.623959 0.636233 0.626336 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6712(3) -0.1170(4) 0.4718(3) 0.0299(12) Uani 1 1 d . . . . .
H15A H 0.649663 -0.050111 0.476725 0.036 Uiso 1 1 calc R U . . .
H15B H 0.638110 -0.172114 0.471832 0.036 Uiso 1 1 calc R U . . .
N72 N 0.8552(2) 0.1229(4) 0.7156(2) 0.0230(9) Uani 1 1 d . . . . .
C43 C 0.5462(3) 0.1163(4) 0.3788(2) 0.0213(10) Uani 1 1 d . . . . .
C45 C 0.6117(3) 0.3833(4) 0.6308(2) 0.0231(11) Uani 1 1 d . . . . .
C52 C 0.5388(3) 0.1731(5) 0.6411(3) 0.0295(12) Uani 1 1 d . . . . .
H52A H 0.505954 0.120300 0.647238 0.035 Uiso 1 1 calc R U . . .
H52B H 0.556394 0.154687 0.603865 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6963(4) -0.1180(5) 0.4110(3) 0.0371(15) Uani 1 1 d . . . . .
H16A H 0.717399 -0.185690 0.407348 0.045 Uiso 1 1 calc R U . . .
H16B H 0.657662 -0.115129 0.378609 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7547(5) -0.0326(6) 0.3371(3) 0.0461(18) Uani 1 1 d . . . . .
H18 H 0.731591 -0.079322 0.308700 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7107(2) 0.1656(4) 0.5695(2) 0.0165(9) Uani 1 1 d . . . . .
C17 C 0.7438(3) -0.0355(5) 0.3968(3) 0.0317(13) Uani 1 1 d . . . . .
C30 C 0.4922(3) 0.2567(4) 0.4374(2) 0.0198(10) Uani 1 1 d . . . . .
O79 O 1.0535(3) 0.1533(4) 0.9150(2) 0.0415(11) Uani 1 1 d . . . . .
C57 C 0.6972(3) 0.2347(5) 0.7443(3) 0.0264(11) Uani 1 1 d . . . . .
H57 H 0.734343 0.277347 0.743979 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7240(3) -0.1328(5) 0.5228(3) 0.0289(12) Uani 1 1 d . . . . .
C56 C 0.6908(4) 0.1794(5) 0.7966(3) 0.0342(14) Uani 1 1 d . . . . .
H56 H 0.723289 0.183878 0.831739 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8326(4) 0.1036(5) 0.3577(3) 0.0448(18) Uani 1 1 d . . . . .
H20 H 0.863595 0.149140 0.344816 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7534(3) 0.0759(4) 0.6575(2) 0.0190(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni3 2.3560(12) . ?
Br2 Ni3 2.3212(13) . ?
Ni3 N59 2.035(4) . ?
Ni3 N72 2.037(5) . ?
N59 C26 1.427(6) . ?
N59 C63 1.286(7) . ?
C29 H29 1.0000 . ?
C29 C23 1.544(7) . ?
C29 C43 1.531(7) . ?
C29 C30 1.535(8) . ?
C23 C24 1.393(8) . ?
C23 C28 1.375(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.360(10) . ?
C34 C35 1.403(9) . ?
C25 C24 1.377(7) . ?
C25 C8 1.533(7) . ?
C25 C26 1.418(7) . ?
C27 C28 1.415(7) . ?
C27 C44 1.534(7) . ?
C27 C26 1.409(7) . ?
C24 H24 0.9500 . ?
C71 H71 0.9500 . ?
C71 C62 1.376(7) . ?
C71 C70 1.413(8) . ?
C78 H78 0.9500 . ?
C78 C77 1.395(8) . ?
C78 C73 1.377(9) . ?
C62 C61 1.413(7) . ?
C62 C63 1.451(8) . ?
C64 C60 1.495(8) . ?
C64 N72 1.282(8) . ?
C64 C63 1.506(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.351(10) . ?
C55 C56 1.406(11) . ?
C28 H28 0.9500 . ?
C65 H65 0.9500 . ?
C65 C60 1.355(8) . ?
C65 C66 1.424(10) . ?
C70 H70 0.9500 . ?
C70 C69 1.374(9) . ?
C54 H54 0.9500 . ?
C54 C53 1.416(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.400(9) . ?
C42 C43 1.385(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(8) . ?
C10 C11 1.385(9) . ?
C77 H77 0.9500 . ?
C77 C76 1.392(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(9) . ?
C31 C30 1.381(8) . ?
C69 H69 0.9500 . ?
C69 C68 1.428(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(10) . ?
C46 C45 1.415(9) . ?
C73 C74 1.412(8) . ?
C73 N72 1.420(7) . ?
C60 C61 1.414(8) . ?
C9 C8 1.530(8) . ?
C9 C14 1.432(8) . ?
C44 H44 1.0000 . ?
C44 C58 1.532(7) . ?
C44 C45 1.529(7) . ?
C61 C68 1.413(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.371(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.417(8) . ?
C67 C66 1.353(10) . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.392(11) . ?
C12 C13 1.366(11) . ?
C50 C51 1.527(10) . ?
C50 C49 1.398(9) . ?
C50 C45 1.390(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.357(11) . ?
C11 H11 0.9500 . ?
C38 C39 1.386(8) . ?
C38 C37 1.504(8) . ?
C38 C43 1.405(7) . ?
C53 C58 1.400(9) . ?
C53 C52 1.490(9) . ?
C8 H8 1.0000 . ?
C8 C22 1.534(8) . ?
C76 C75 1.406(10) . ?
C76 O79 1.362(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(9) . ?
C21 C20 1.398(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.418(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.528(9) . ?
C58 C57 1.397(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.375(8) . ?
C74 H74 0.9500 . ?
C22 C17 1.406(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 O79 1.412(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.498(9) . ?
C36 C37 1.530(9) . ?
C35 C30 1.434(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(12) . ?
C48 C47 1.385(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(13) . ?
C19 C20 1.375(12) . ?
C66 H66 0.9500 . ?
C40 H40 0.9500 . ?
C49 H49 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C47 H47 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(10) . ?
C15 C14 1.463(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.395(9) . ?
C56 H56 0.9500 . ?
C20 H20 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 Ni3 Br1 119.54(5) . . ?
N59 Ni3 Br1 116.06(13) . . ?
N59 Ni3 Br2 109.31(13) . . ?
N59 Ni3 N72 82.13(19) . . ?
N72 Ni3 Br1 108.21(14) . . ?
N72 Ni3 Br2 115.83(14) . . ?
C26 N59 Ni3 130.0(3) . . ?
C63 N59 Ni3 111.3(3) . . ?
C63 N59 C26 118.7(4) . . ?
C23 C29 H29 105.1 . . ?
C43 C29 H29 105.1 . . ?
C43 C29 C23 111.6(4) . . ?
C43 C29 C30 115.8(4) . . ?
C30 C29 H29 105.1 . . ?
C30 C29 C23 113.0(4) . . ?
C24 C23 C29 119.4(5) . . ?
C28 C23 C29 121.8(5) . . ?
C28 C23 C24 118.8(5) . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(6) . . ?
C35 C34 H34 118.6 . . ?
C24 C25 C8 121.5(5) . . ?
C24 C25 C26 117.3(5) . . ?
C26 C25 C8 121.1(4) . . ?
C28 C27 C44 121.1(5) . . ?
C26 C27 C28 116.8(5) . . ?
C26 C27 C44 122.1(4) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.6(5) . . ?
C25 C24 H24 118.7 . . ?
C62 C71 H71 120.9 . . ?
C62 C71 C70 118.3(5) . . ?
C70 C71 H71 120.9 . . ?
C77 C78 H78 119.5 . . ?
C73 C78 H78 119.5 . . ?
C73 C78 C77 121.0(6) . . ?
C71 C62 C61 119.9(5) . . ?
C71 C62 C63 134.6(5) . . ?
C61 C62 C63 105.5(4) . . ?
C60 C64 C63 106.9(4) . . ?
N72 C64 C60 136.7(5) . . ?
N72 C64 C63 116.4(5) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C23 C28 C27 122.1(5) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C60 C65 H65 120.8 . . ?
C60 C65 C66 118.5(6) . . ?
C66 C65 H65 120.8 . . ?
C71 C70 H70 118.7 . . ?
C69 C70 C71 122.5(5) . . ?
C69 C70 H70 118.7 . . ?
C55 C54 H54 118.9 . . ?
C55 C54 C53 122.2(6) . . ?
C53 C54 H54 118.9 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 121.0(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.9(6) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 C78 119.7(6) . . ?
C76 C77 H77 120.1 . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(6) . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120.5(5) . . ?
C68 C69 H69 119.8 . . ?
C47 C46 H46 119.5 . . ?
C47 C46 C45 121.0(7) . . ?
C45 C46 H46 119.5 . . ?
C78 C73 C74 119.5(5) . . ?
C78 C73 N72 121.0(5) . . ?
C74 C73 N72 119.4(5) . . ?
C65 C60 C64 136.0(5) . . ?
C65 C60 C61 119.8(5) . . ?
C61 C60 C64 104.2(4) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 C14 119.7(5) . . ?
C14 C9 C8 120.6(5) . . ?
C27 C44 H44 105.6 . . ?
C58 C44 C27 116.6(4) . . ?
C58 C44 H44 105.6 . . ?
C45 C44 C27 113.6(4) . . ?
C45 C44 H44 105.6 . . ?
C45 C44 C58 109.1(4) . . ?
C62 C61 C60 115.4(5) . . ?
C68 C61 C62 122.5(5) . . ?
C68 C61 C60 122.1(5) . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C32 C33 H33 119.7 . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.8(6) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(6) . . ?
C33 C32 H32 120.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.7(6) . . ?
C49 C50 C51 115.0(6) . . ?
C45 C50 C51 126.4(5) . . ?
C45 C50 C49 118.5(6) . . ?
C61 C68 C69 116.3(5) . . ?
C61 C68 C67 116.3(5) . . ?
C67 C68 C69 127.4(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 C43 119.2(5) . . ?
C43 C38 C37 121.0(5) . . ?
C54 C53 C52 122.0(6) . . ?
C58 C53 C54 117.7(6) . . ?
C58 C53 C52 120.3(5) . . ?
C25 C8 H8 105.0 . . ?
C25 C8 C22 112.1(4) . . ?
C9 C8 C25 114.6(5) . . ?
C9 C8 H8 105.0 . . ?
C9 C8 C22 114.0(4) . . ?
C22 C8 H8 105.0 . . ?
C77 C76 C75 119.2(5) . . ?
O79 C76 C77 124.8(6) . . ?
O79 C76 C75 116.0(6) . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C20 121.4(6) . . ?
C20 C21 H21 119.3 . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.6(6) . . ?
C14 C13 H13 118.7 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
C50 C51 H51A 107.1 . . ?
C50 C51 H51B 107.1 . . ?
C50 C51 C52 121.0(6) . . ?
H51A C51 H51B 106.8 . . ?
C52 C51 H51A 107.1 . . ?
C52 C51 H51B 107.1 . . ?
C53 C58 C44 121.6(5) . . ?
C57 C58 C44 118.3(5) . . ?
C57 C58 C53 119.9(5) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 C76 120.8(6) . . ?
C74 C75 H75 119.6 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.6(6) . . ?
C75 C74 H74 120.2 . . ?
C21 C22 C8 115.0(5) . . ?
C21 C22 C17 119.3(6) . . ?
C17 C22 C8 125.6(5) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O79 C80 H80A 109.5 . . ?
O79 C80 H80B 109.5 . . ?
O79 C80 H80C 109.5 . . ?
H36A C36 H36B 107.0 . . ?
C35 C36 H36A 107.6 . . ?
C35 C36 H36B 107.6 . . ?
C35 C36 C37 119.0(5) . . ?
C37 C36 H36A 107.6 . . ?
C37 C36 H36B 107.6 . . ?
C34 C35 C36 115.5(6) . . ?
C34 C35 C30 116.7(6) . . ?
C30 C35 C36 127.7(6) . . ?
C49 C48 H48 120.5 . . ?
C49 C48 C47 119.0(6) . . ?
C47 C48 H48 120.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.2(6) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.4(6) . . ?
C67 C66 H66 118.8 . . ?
C41 C40 C39 119.4(6) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C50 C49 H49 118.8 . . ?
C48 C49 C50 122.5(7) . . ?
C48 C49 H49 118.8 . . ?
C38 C37 C36 112.6(5) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.8(6) . . ?
C64 N72 Ni3 112.2(4) . . ?
C64 N72 C73 122.9(5) . . ?
C73 N72 Ni3 124.5(4) . . ?
C42 C43 C29 120.2(5) . . ?
C42 C43 C38 119.2(5) . . ?
C38 C43 C29 120.4(5) . . ?
C46 C45 C44 115.2(6) . . ?
C50 C45 C46 119.1(6) . . ?
C50 C45 C44 125.7(5) . . ?
C53 C52 C51 113.3(5) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C15 C16 H16A 107.3 . . ?
C15 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16A 107.3 . . ?
C17 C16 H16B 107.3 . . ?
C19 C18 H18 118.8 . . ?
C19 C18 C17 122.4(7) . . ?
C17 C18 H18 118.8 . . ?
C25 C26 N59 119.3(4) . . ?
C27 C26 N59 118.6(4) . . ?
C27 C26 C25 122.1(5) . . ?
C22 C17 C16 126.6(6) . . ?
C18 C17 C22 117.9(7) . . ?
C18 C17 C16 115.5(6) . . ?
C31 C30 C29 116.7(5) . . ?
C31 C30 C35 118.7(5) . . ?
C35 C30 C29 124.5(5) . . ?
C76 O79 C80 117.9(6) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 C58 121.1(6) . . ?
C56 C57 H57 119.4 . . ?
C9 C14 C15 121.2(6) . . ?
C13 C14 C9 117.2(6) . . ?
C13 C14 C15 121.6(6) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.5(6) . . ?
C57 C56 H56 120.7 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.7(7) . . ?
C19 C20 H20 120.7 . . ?
N59 C63 C62 134.4(5) . . ?
N59 C63 C64 117.6(5) . . ?
C62 C63 C64 108.0(4) . . ?

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
Ni3 N59 C26 C25 84.3(5) . . . . ?
Ni3 N59 C26 C27 -94.8(5) . . . . ?
Ni3 N59 C63 C62 -175.0(5) . . . . ?
Ni3 N59 C63 C64 6.9(6) . . . . ?
C29 C23 C24 C25 -175.1(5) . . . . ?
C29 C23 C28 C27 177.2(5) . . . . ?
C23 C29 C43 C42 -108.4(6) . . . . ?
C23 C29 C43 C38 67.9(6) . . . . ?
C23 C29 C30 C31 92.4(5) . . . . ?
C23 C29 C30 C35 -84.9(6) . . . . ?
C34 C33 C32 C31 1.5(10) . . . . ?
C34 C35 C30 C29 179.7(5) . . . . ?
C34 C35 C30 C31 2.4(8) . . . . ?
C25 C8 C22 C21 93.0(6) . . . . ?
C25 C8 C22 C17 -84.2(7) . . . . ?
C27 C44 C58 C53 -61.4(7) . . . . ?
C27 C44 C58 C57 123.5(5) . . . . ?
C27 C44 C45 C46 -104.2(5) . . . . ?
C27 C44 C45 C50 77.4(7) . . . . ?
C24 C23 C28 C27 -3.9(8) . . . . ?
C24 C25 C8 C9 -113.0(6) . . . . ?
C24 C25 C8 C22 19.0(7) . . . . ?
C24 C25 C26 N59 -178.8(4) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C71 C62 C61 C60 177.9(5) . . . . ?
C71 C62 C61 C68 -1.9(8) . . . . ?
C71 C62 C63 N59 5.4(11) . . . . ?
C71 C62 C63 C64 -176.4(6) . . . . ?
C71 C70 C69 C68 0.6(9) . . . . ?
C78 C77 C76 C75 2.6(9) . . . . ?
C78 C77 C76 O79 -180.0(6) . . . . ?
C78 C73 C74 C75 3.7(9) . . . . ?
C78 C73 N72 Ni3 119.0(5) . . . . ?
C78 C73 N72 C64 -52.8(8) . . . . ?
C62 C71 C70 C69 -0.4(9) . . . . ?
C62 C61 C68 C69 2.1(8) . . . . ?
C62 C61 C68 C67 -178.1(6) . . . . ?
C64 C60 C61 C62 -0.8(6) . . . . ?
C64 C60 C61 C68 179.0(5) . . . . ?
C55 C54 C53 C58 2.0(8) . . . . ?
C55 C54 C53 C52 -175.7(6) . . . . ?
C28 C23 C24 C25 5.9(8) . . . . ?
C28 C27 C44 C58 114.6(5) . . . . ?
C28 C27 C44 C45 -13.5(7) . . . . ?
C28 C27 C26 N59 -179.4(4) . . . . ?
C28 C27 C26 C25 1.5(7) . . . . ?
C65 C60 C61 C62 178.4(5) . . . . ?
C65 C60 C61 C68 -1.8(9) . . . . ?
C70 C71 C62 C61 1.0(8) . . . . ?
C70 C71 C62 C63 179.3(6) . . . . ?
C70 C69 C68 C61 -1.4(9) . . . . ?
C70 C69 C68 C67 178.8(6) . . . . ?
C54 C55 C56 C57 -2.7(9) . . . . ?
C54 C53 C58 C44 -179.7(5) . . . . ?
C54 C53 C58 C57 -4.7(8) . . . . ?
C54 C53 C52 C51 110.5(6) . . . . ?
C42 C41 C40 C39 -2.7(11) . . . . ?
C10 C9 C8 C25 -115.6(5) . . . . ?
C10 C9 C8 C22 113.3(6) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
C10 C9 C14 C15 -175.5(5) . . . . ?
C77 C78 C73 C74 -2.0(9) . . . . ?
C77 C78 C73 N72 -177.8(5) . . . . ?
C77 C76 C75 C74 -0.9(10) . . . . ?
C77 C76 O79 C80 6.8(10) . . . . ?
C73 C78 C77 C76 -1.1(9) . . . . ?
C60 C64 N72 Ni3 178.8(5) . . . . ?
C60 C64 N72 C73 -8.6(10) . . . . ?
C60 C64 C63 N59 176.0(5) . . . . ?
C60 C64 C63 C62 -2.6(6) . . . . ?
C60 C65 C66 C67 2.0(11) . . . . ?
C60 C61 C68 C69 -177.8(5) . . . . ?
C60 C61 C68 C67 2.1(9) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
C9 C8 C22 C21 -134.7(5) . . . . ?
C9 C8 C22 C17 48.1(8) . . . . ?
C44 C27 C28 C23 177.0(5) . . . . ?
C44 C27 C26 N59 3.9(7) . . . . ?
C44 C27 C26 C25 -175.1(5) . . . . ?
C44 C58 C57 C56 179.0(5) . . . . ?
C61 C62 C63 N59 -176.2(6) . . . . ?
C61 C62 C63 C64 2.1(5) . . . . ?
C33 C34 C35 C36 179.1(6) . . . . ?
C33 C34 C35 C30 -2.5(9) . . . . ?
C32 C31 C30 C29 -178.0(5) . . . . ?
C32 C31 C30 C35 -0.5(8) . . . . ?
C12 C13 C14 C9 0.3(10) . . . . ?
C12 C13 C14 C15 176.9(7) . . . . ?
C50 C51 C52 C53 52.1(8) . . . . ?
C68 C67 C66 C65 -1.7(12) . . . . ?
C41 C42 C43 C29 179.0(6) . . . . ?
C41 C42 C43 C38 2.7(9) . . . . ?
C11 C10 C9 C8 -179.2(6) . . . . ?
C11 C10 C9 C14 -2.4(9) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C38 C39 C40 C41 2.1(11) . . . . ?
C53 C58 C57 C56 3.9(8) . . . . ?
C8 C25 C24 C23 178.2(5) . . . . ?
C8 C25 C26 N59 -1.1(7) . . . . ?
C8 C25 C26 C27 178.0(5) . . . . ?
C8 C9 C14 C13 177.9(5) . . . . ?
C8 C9 C14 C15 1.2(8) . . . . ?
C8 C22 C17 C16 -4.5(10) . . . . ?
C8 C22 C17 C18 177.4(6) . . . . ?
C76 C75 C74 C73 -2.3(10) . . . . ?
C21 C22 C17 C16 178.5(6) . . . . ?
C21 C22 C17 C18 0.4(9) . . . . ?
C13 C12 C11 C10 -0.8(11) . . . . ?
C39 C38 C37 C36 -109.1(6) . . . . ?
C39 C38 C43 C29 -179.6(5) . . . . ?
C39 C38 C43 C42 -3.3(8) . . . . ?
C51 C50 C49 C48 177.0(6) . . . . ?
C51 C50 C45 C46 -176.7(5) . . . . ?
C51 C50 C45 C44 1.7(9) . . . . ?
C58 C44 C45 C46 124.0(5) . . . . ?
C58 C44 C45 C50 -54.4(7) . . . . ?
C58 C53 C52 C51 -67.1(7) . . . . ?
C58 C57 C56 C55 -0.2(9) . . . . ?
C75 C76 O79 C80 -175.6(6) . . . . ?
C74 C73 N72 Ni3 -56.8(7) . . . . ?
C74 C73 N72 C64 131.5(6) . . . . ?
C22 C21 C20 C19 3.0(10) . . . . ?
C36 C35 C30 C29 -2.1(9) . . . . ?
C36 C35 C30 C31 -179.4(6) . . . . ?
C35 C34 C33 C32 0.6(10) . . . . ?
C35 C36 C37 C38 -64.9(8) . . . . ?
C19 C18 C17 C22 0.4(11) . . . . ?
C19 C18 C17 C16 -178.0(7) . . . . ?
C66 C65 C60 C64 178.6(7) . . . . ?
C66 C65 C60 C61 -0.3(9) . . . . ?
C66 C67 C68 C69 179.5(7) . . . . ?
C66 C67 C68 C61 -0.4(10) . . . . ?
C49 C50 C51 C52 -175.5(5) . . . . ?
C49 C50 C45 C46 -0.1(8) . . . . ?
C49 C50 C45 C44 178.3(5) . . . . ?
C49 C48 C47 C46 1.4(10) . . . . ?
C37 C38 C39 C40 178.4(6) . . . . ?
C37 C38 C43 C29 3.0(8) . . . . ?
C37 C38 C43 C42 179.3(6) . . . . ?
C37 C36 C35 C34 -168.7(6) . . . . ?
C37 C36 C35 C30 13.1(10) . . . . ?
C47 C46 C45 C44 -177.7(5) . . . . ?
C47 C46 C45 C50 0.9(8) . . . . ?
C47 C48 C49 C50 -0.7(10) . . . . ?
C15 C16 C17 C22 12.5(10) . . . . ?
C15 C16 C17 C18 -169.3(6) . . . . ?
N72 C64 C60 C65 5.0(12) . . . . ?
N72 C64 C60 C61 -176.0(6) . . . . ?
N72 C64 C63 N59 -5.5(7) . . . . ?
N72 C64 C63 C62 175.9(5) . . . . ?
N72 C73 C74 C75 179.5(6) . . . . ?
C43 C29 C23 C24 31.6(6) . . . . ?
C43 C29 C23 C28 -149.5(5) . . . . ?
C43 C29 C30 C31 -137.1(5) . . . . ?
C43 C29 C30 C35 45.6(7) . . . . ?
C43 C42 C41 C40 0.3(10) . . . . ?
C43 C38 C39 C40 0.9(9) . . . . ?
C43 C38 C37 C36 68.4(7) . . . . ?
C45 C46 C47 C48 -1.5(10) . . . . ?
C45 C44 C58 C53 68.8(6) . . . . ?
C45 C44 C58 C57 -106.2(6) . . . . ?
C45 C50 C51 C52 1.2(9) . . . . ?
C45 C50 C49 C48 0.0(9) . . . . ?
C52 C53 C58 C44 -2.0(8) . . . . ?
C52 C53 C58 C57 173.0(5) . . . . ?
C16 C15 C14 C9 68.9(7) . . . . ?
C16 C15 C14 C13 -107.6(7) . . . . ?
C18 C19 C20 C21 -2.2(11) . . . . ?
C26 N59 C63 C62 4.1(9) . . . . ?
C26 N59 C63 C64 -174.0(4) . . . . ?
C26 C25 C24 C23 -4.1(7) . . . . ?
C26 C25 C8 C9 69.4(6) . . . . ?
C26 C25 C8 C22 -158.6(5) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C26 C27 C44 C58 -68.9(7) . . . . ?
C26 C27 C44 C45 163.1(5) . . . . ?
C30 C29 C23 C24 164.2(5) . . . . ?
C30 C29 C23 C28 -16.9(7) . . . . ?
C30 C29 C43 C42 120.4(6) . . . . ?
C30 C29 C43 C38 -63.3(6) . . . . ?
C30 C31 C32 C33 -1.6(9) . . . . ?
O79 C76 C75 C74 -178.6(6) . . . . ?
C14 C9 C8 C25 67.6(6) . . . . ?
C14 C9 C8 C22 -63.5(7) . . . . ?
C14 C15 C16 C17 -63.7(8) . . . . ?
C56 C55 C54 C53 1.8(9) . . . . ?
C20 C21 C22 C8 -179.4(6) . . . . ?
C20 C21 C22 C17 -2.1(9) . . . . ?
C20 C19 C18 C17 0.6(12) . . . . ?
C63 N59 C26 C25 -94.6(6) . . . . ?
C63 N59 C26 C27 86.3(6) . . . . ?
C63 C62 C61 C60 -0.8(6) . . . . ?
C63 C62 C61 C68 179.4(5) . . . . ?
C63 C64 C60 C65 -176.9(7) . . . . ?
C63 C64 C60 C61 2.0(6) . . . . ?
C63 C64 N72 Ni3 0.8(6) . . . . ?
C63 C64 N72 C73 173.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.122 0.791 0.251 119.4 39.8 '1 Dichloromethane'
2 -0.122 0.709 0.751 119.4 39.9 '1 Dichloromethane'
3 0.252 -0.051 0.976 147.8 45.5 '1.25 hexane'
4 0.252 0.551 0.476 147.8 45.5 '1.25 hexane'
5 0.378 0.209 0.251 119.4 39.9 '1 Dichloromethane'
6 0.378 0.291 0.751 119.4 39.8 '1 Dichloromethane'
7 0.752 0.051 0.976 147.8 45.5 '1.25 hexane'
8 0.752 0.449 0.476 147.8 45.5 '1.25 hexane'

_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 2.663
_oxdiff_exptl_absorpt_empirical_full_min 0.542
