data_dgib007b
_audit_creation_date               2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bruker (2016). SAINT v8.38A, Bruker AXS Inc., Madison, WI, USA. 

Bruker (2016/2). SADABS, Bruker AXS Inc., Madison, Wisconsin, USA. 

Bruker (2017). APEX3 v2017.3-0, Bruker AXS Inc., Madison, WI, USA. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C38 H39 Br N4 Ni'
_chemical_formula_sum              'C38 H39 Br N4 Ni'
_chemical_formula_weight           690.35
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     4.8416(2)
_cell_length_b                     13.9112(6)
_cell_length_c                     23.8431(10)
_cell_angle_alpha                  106.2510(10)
_cell_angle_beta                   92.6350(10)
_cell_angle_gamma                  91.003(2)
_cell_volume                       1539.33(11)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      967
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        21.49
_cell_measurement_theta_min        2.93
_shelx_estimated_absorpt_T_max     0.926
_shelx_estimated_absorpt_T_min     0.608
_exptl_absorpt_coefficient_mu      1.963
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.5720
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0554 before and 0.0448 after correction. The Ratio of minimum to maximum transmission is 0.9969. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.489
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         needle
_exptl_crystal_F_000               716
_exptl_crystal_size_max            0.281
_exptl_crystal_size_mid            0.078
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0603
_diffrn_reflns_av_unetI/netI       0.0529
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -6
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              25173
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.440
_diffrn_reflns_theta_min           2.652
_diffrn_ambient_temperature        100.01
_diffrn_detector_area_resol_mean   5.12
_diffrn_detector_type              'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 Quest ECO'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           .
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4728
_reflns_number_total               6288
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection         'APEX 3 (Bruker, 2017) '
_computing_data_reduction          'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.155
_refine_diff_density_min           -0.775
_refine_diff_density_rms           0.103
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       399
_refine_ls_number_reflns           6288
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0713
_refine_ls_R_factor_gt             0.0460
_refine_ls_restrained_S_all        1.058
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0544P)²+2.2080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1066
_refine_ls_wR_factor_ref           0.1215
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C151-C15
 1.48 with sigma of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C203(H20A,H20B), C201(H20C,H20D), C202(H20E,H20F), C101(H10A,H10B), C102(H10C,
 H10D), C103(H10E,H10F), C205(H20G,H20H), C204(H20I,H20J), C104(H10G,H10H),
 C105(H10I,H10J)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C7(H7), C3(H3), C18(H18), C17(H17), C12(H12), C13(H13),
 C152(H152), C156(H156), C154(H154), C153(H153), C155(H155)
3.c Idealised Me refined as rotating group:
 C206(H20K,H20L,H20M), C106(H10K,H10L,H10M)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Br1 Br 0.68944(8) 0.26296(3) 1.00367(2) 0.02768(12) Uani 1 1 d . . . . .
 Ni1 Ni 0.82339(9) 0.23811(3) 0.78171(2) 0.01675(12) Uani 1 1 d . . . . .
 N21 N 0.9993(6) 0.3183(2) 0.85621(12) 0.0175(6) Uani 1 1 d . . . . .
 N22 N 0.5780(6) 0.1710(2) 0.82291(12) 0.0183(6) Uani 1 1 d . . . . .
 N23 N 0.6555(6) 0.1560(2) 0.70708(12) 0.0182(6) Uani 1 1 d . . . . .
 N24 N 1.0628(6) 0.3065(2) 0.74043(12) 0.0186(6) Uani 1 1 d . . . . .
 C4 C 0.9346(7) 0.3176(3) 0.91166(15) 0.0191(7) Uani 1 1 d . . . . .
 C8 C 0.2303(7) 0.0728(3) 0.84528(16) 0.0222(8) Uani 1 1 d . . . . .
 H8 H 0.079500 0.026048 0.840311 0.027 Uiso 1 1 calc R . . . .
 C6 C 0.5685(7) 0.1867(3) 0.88248(15) 0.0185(7) Uani 1 1 d . . . . .
 C20 C 1.3484(7) 0.4177(3) 0.82243(15) 0.0191(7) Uani 1 1 d . . . . .
 C1 C 1.2109(7) 0.3901(3) 0.86527(15) 0.0190(7) Uani 1 1 d . . . . .
 C2 C 1.2713(7) 0.4340(3) 0.92710(15) 0.0209(7) Uani 1 1 d . . . . .
 H2 H 1.406867 0.485125 0.944527 0.025 Uiso 1 1 calc R . . . .
 C5 C 0.7367(7) 0.2544(3) 0.92360(15) 0.0208(7) Uani 1 1 d . . . . .
 C9 C 0.3681(7) 0.1000(3) 0.79944(16) 0.0196(7) Uani 1 1 d . . . . .
 C203 C 1.6667(7) 0.6885(3) 0.85714(16) 0.0211(8) Uani 1 1 d . . . . .
 H20A H 1.819311 0.671755 0.830156 0.025 Uiso 1 1 calc R . . . .
 H20B H 1.745383 0.697765 0.897432 0.025 Uiso 1 1 calc R . . . .
 C201 C 1.5707(7) 0.5003(3) 0.83941(15) 0.0198(7) Uani 1 1 d . . . . .
 H20C H 1.715912 0.485387 0.810554 0.024 Uiso 1 1 calc R . . . .
 H20D H 1.657583 0.502250 0.878144 0.024 Uiso 1 1 calc R . . . .
 C10 C 0.3037(7) 0.0570(3) 0.74067(15) 0.0188(7) Uani 1 1 d . . . . .
 C202 C 1.4529(7) 0.6023(3) 0.84195(15) 0.0193(7) Uani 1 1 d . . . . .
 H20E H 1.360208 0.598682 0.803502 0.023 Uiso 1 1 calc R . . . .
 H20F H 1.310488 0.616936 0.871418 0.023 Uiso 1 1 calc R . . . .
 C11 C 0.4512(7) 0.0814(3) 0.69783(15) 0.0202(7) Uani 1 1 d . . . . .
 C101 C 0.0702(7) -0.0218(3) 0.72253(16) 0.0200(7) Uani 1 1 d . . . . .
 H10A H -0.016065 -0.019275 0.684533 0.024 Uiso 1 1 calc R . . . .
 H10B H -0.072771 -0.005627 0.751829 0.024 Uiso 1 1 calc R . . . .
 C19 C 1.2721(7) 0.3776(3) 0.76361(16) 0.0201(7) Uani 1 1 d . . . . .
 C16 C 1.0592(7) 0.2947(3) 0.68114(15) 0.0200(7) Uani 1 1 d . . . . .
 C14 C 0.7223(7) 0.1573(3) 0.65159(15) 0.0193(7) Uani 1 1 d . . . . .
 C7 C 0.3536(8) 0.1253(3) 0.89597(16) 0.0228(8) Uani 1 1 d . . . . .
 H7 H 0.308183 0.122736 0.933870 0.027 Uiso 1 1 calc R . . . .
 C102 C 0.1659(7) -0.1278(3) 0.71684(16) 0.0214(8) Uani 1 1 d . . . . .
 H10C H 0.259698 -0.129747 0.754275 0.026 Uiso 1 1 calc R . . . .
 H10D H 0.302524 -0.145283 0.686216 0.026 Uiso 1 1 calc R . . . .
 C3 C 1.1017(8) 0.3894(3) 0.95512(16) 0.0228(8) Uani 1 1 d . . . . .
 H3 H 1.093271 0.402803 0.996316 0.027 Uiso 1 1 calc R . . . .
 C18 C 1.3956(8) 0.4091(3) 0.71813(16) 0.0245(8) Uani 1 1 d . . . . .
 H18 H 1.543915 0.456784 0.722903 0.029 Uiso 1 1 calc R . . . .
 C151 C 0.9153(7) 0.2272(3) 0.57559(12) 0.0241(8) Uani 1 1 d D . . . .
 C15 C 0.8997(8) 0.2256(3) 0.63726(12) 0.0219(8) Uani 1 1 d D . . . .
 C17 C 1.2637(8) 0.3590(3) 0.66764(16) 0.0255(8) Uani 1 1 d . . . . .
 H17 H 1.299077 0.365108 0.629896 0.031 Uiso 1 1 calc R . . . .
 C103 C -0.0714(7) -0.2058(3) 0.70129(16) 0.0215(8) Uani 1 1 d . . . . .
 H10E H -0.204655 -0.189984 0.732615 0.026 Uiso 1 1 calc R . . . .
 H10F H -0.169354 -0.202489 0.664550 0.026 Uiso 1 1 calc R . . . .
 C205 C 1.7398(8) 0.8765(3) 0.86656(16) 0.0247(8) Uani 1 1 d . . . . .
 H20G H 1.910819 0.856363 0.845664 0.030 Uiso 1 1 calc R . . . .
 H20H H 1.655825 0.929331 0.851464 0.030 Uiso 1 1 calc R . . . .
 C204 C 1.5395(8) 0.7864(3) 0.85273(16) 0.0215(8) Uani 1 1 d . . . . .
 H20I H 1.457546 0.775716 0.812556 0.026 Uiso 1 1 calc R . . . .
 H20J H 1.387180 0.802297 0.879851 0.026 Uiso 1 1 calc R . . . .
 C12 C 0.4037(8) 0.0331(3) 0.63651(16) 0.0233(8) Uani 1 1 d . . . . .
 H12 H 0.278513 -0.021627 0.619280 0.028 Uiso 1 1 calc R . . . .
 C13 C 0.5687(8) 0.0796(3) 0.60802(16) 0.0252(8) Uani 1 1 d . . . . .
 H13 H 0.581837 0.064156 0.566836 0.030 Uiso 1 1 calc R . . . .
 C104 C 0.0285(8) -0.3117(3) 0.69365(18) 0.0272(8) Uani 1 1 d . . . . .
 H10G H 0.122879 -0.314703 0.730831 0.033 Uiso 1 1 calc R . . . .
 H10H H 0.167046 -0.325946 0.663348 0.033 Uiso 1 1 calc R . . . .
 C152 C 1.0207(8) 0.1504(3) 0.53293(17) 0.0311(9) Uani 1 1 d . . . . .
 H152 H 1.085518 0.092637 0.542622 0.037 Uiso 1 1 calc R . . . .
 C105 C -0.1983(8) -0.3936(3) 0.67636(18) 0.0293(9) Uani 1 1 d . . . . .
 H10I H -0.349006 -0.375225 0.703701 0.035 Uiso 1 1 calc R . . . .
 H10J H -0.121713 -0.456929 0.680538 0.035 Uiso 1 1 calc R . . . .
 C156 C 0.8200(9) 0.3111(3) 0.56084(18) 0.0349(10) Uani 1 1 d . . . . .
 H156 H 0.749364 0.364965 0.590036 0.042 Uiso 1 1 calc R . . . .
 C206 C 1.8163(9) 0.9200(3) 0.93122(17) 0.0336(10) Uani 1 1 d . . . . .
 H20K H 1.937690 0.979453 0.937018 0.050 Uiso 1 1 calc GR . . . .
 H20L H 1.912762 0.869890 0.945966 0.050 Uiso 1 1 calc GR . . . .
 H20M H 1.648032 0.938693 0.952487 0.050 Uiso 1 1 calc GR . . . .
 C154 C 0.9336(10) 0.2385(3) 0.46118(17) 0.0373(10) Uani 1 1 d . . . . .
 H154 H 0.937518 0.241764 0.421950 0.045 Uiso 1 1 calc R . . . .
 C153 C 1.0334(9) 0.1562(4) 0.47604(18) 0.0360(10) Uani 1 1 d . . . . .
 H153 H 1.111004 0.103479 0.447241 0.043 Uiso 1 1 calc R . . . .
 C106 C -0.3193(9) -0.4113(3) 0.6138(2) 0.0376(10) Uani 1 1 d . . . . .
 H10K H -0.173710 -0.433527 0.586268 0.056 Uiso 1 1 calc GR . . . .
 H10L H -0.394104 -0.348867 0.609139 0.056 Uiso 1 1 calc GR . . . .
 H10M H -0.467561 -0.462936 0.605979 0.056 Uiso 1 1 calc GR . . . .
 C155 C 0.8275(11) 0.3165(4) 0.50363(19) 0.0412(11) Uani 1 1 d . . . . .
 H155 H 0.759954 0.373558 0.493643 0.049 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Br1 C5 1.904(4) . ?
 Ni1 N21 1.961(3) . ?
 Ni1 N22 1.957(3) . ?
 Ni1 N23 1.957(3) . ?
 Ni1 N24 1.951(3) . ?
 N21 C4 1.375(4) . ?
 N21 C1 1.384(4) . ?
 N22 C6 1.378(4) . ?
 N22 C9 1.387(4) . ?
 N23 C11 1.386(4) . ?
 N23 C14 1.381(4) . ?
 N24 C19 1.385(4) . ?
 N24 C16 1.376(4) . ?
 C4 C5 1.381(5) . ?
 C4 C3 1.429(5) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.439(5) . ?
 C8 C7 1.332(5) . ?
 C6 C5 1.376(5) . ?
 C6 C7 1.438(5) . ?
 C20 C1 1.381(5) . ?
 C20 C201 1.516(5) . ?
 C20 C19 1.386(5) . ?
 C1 C2 1.443(5) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.331(5) . ?
 C9 C10 1.380(5) . ?
 C203 H20A 0.9900 . ?
 C203 H20B 0.9900 . ?
 C203 C202 1.524(5) . ?
 C203 C204 1.533(5) . ?
 C201 H20C 0.9900 . ?
 C201 H20D 0.9900 . ?
 C201 C202 1.525(5) . ?
 C10 C11 1.386(5) . ?
 C10 C101 1.521(4) . ?
 C202 H20E 0.9900 . ?
 C202 H20F 0.9900 . ?
 C11 C12 1.434(5) . ?
 C101 H10A 0.9900 . ?
 C101 H10B 0.9900 . ?
 C101 C102 1.525(5) . ?
 C19 C18 1.429(5) . ?
 C16 C15 1.396(5) . ?
 C16 C17 1.430(5) . ?
 C14 C15 1.392(5) . ?
 C14 C13 1.440(5) . ?
 C7 H7 0.9500 . ?
 C102 H10C 0.9900 . ?
 C102 H10D 0.9900 . ?
 C102 C103 1.526(5) . ?
 C3 H3 0.9500 . ?
 C18 H18 0.9500 . ?
 C18 C17 1.337(5) . ?
 C151 C15 1.4822(10) . ?
 C151 C152 1.377(6) . ?
 C151 C156 1.390(6) . ?
 C17 H17 0.9500 . ?
 C103 H10E 0.9900 . ?
 C103 H10F 0.9900 . ?
 C103 C104 1.523(5) . ?
 C205 H20G 0.9900 . ?
 C205 H20H 0.9900 . ?
 C205 C204 1.522(5) . ?
 C205 C206 1.516(5) . ?
 C204 H20I 0.9900 . ?
 C204 H20J 0.9900 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.339(5) . ?
 C13 H13 0.9500 . ?
 C104 H10G 0.9900 . ?
 C104 H10H 0.9900 . ?
 C104 C105 1.525(5) . ?
 C152 H152 0.9500 . ?
 C152 C153 1.386(6) . ?
 C105 H10I 0.9900 . ?
 C105 H10J 0.9900 . ?
 C105 C106 1.528(6) . ?
 C156 H156 0.9500 . ?
 C156 C155 1.389(6) . ?
 C206 H20K 0.9800 . ?
 C206 H20L 0.9800 . ?
 C206 H20M 0.9800 . ?
 C154 H154 0.9500 . ?
 C154 C153 1.379(6) . ?
 C154 C155 1.384(6) . ?
 C153 H153 0.9500 . ?
 C106 H10K 0.9800 . ?
 C106 H10L 0.9800 . ?
 C106 H10M 0.9800 . ?
 C155 H155 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
 N22 Ni1 N21 90.84(12) . . ?
 N23 Ni1 N21 178.64(12) . . ?
 N23 Ni1 N22 89.47(12) . . ?
 N24 Ni1 N21 89.37(12) . . ?
 N24 Ni1 N22 179.00(13) . . ?
 N24 Ni1 N23 90.35(12) . . ?
 C4 N21 Ni1 127.5(2) . . ?
 C4 N21 C1 104.2(3) . . ?
 C1 N21 Ni1 128.2(2) . . ?
 C6 N22 Ni1 127.4(2) . . ?
 C6 N22 C9 104.2(3) . . ?
 C9 N22 Ni1 128.3(2) . . ?
 C11 N23 Ni1 128.0(2) . . ?
 C14 N23 Ni1 127.4(2) . . ?
 C14 N23 C11 104.5(3) . . ?
 C19 N24 Ni1 128.3(2) . . ?
 C16 N24 Ni1 127.2(2) . . ?
 C16 N24 C19 104.5(3) . . ?
 N21 C4 C5 124.2(3) . . ?
 N21 C4 C3 111.2(3) . . ?
 C5 C4 C3 124.5(3) . . ?
 C9 C8 H8 126.4 . . ?
 C7 C8 H8 126.4 . . ?
 C7 C8 C9 107.3(3) . . ?
 N22 C6 C7 111.0(3) . . ?
 C5 C6 N22 124.5(3) . . ?
 C5 C6 C7 124.5(3) . . ?
 C1 C20 C201 120.0(3) . . ?
 C1 C20 C19 121.4(3) . . ?
 C19 C20 C201 118.4(3) . . ?
 N21 C1 C2 110.2(3) . . ?
 C20 C1 N21 126.2(3) . . ?
 C20 C1 C2 123.5(3) . . ?
 C1 C2 H2 126.4 . . ?
 C3 C2 C1 107.2(3) . . ?
 C3 C2 H2 126.4 . . ?
 C4 C5 Br1 117.3(3) . . ?
 C6 C5 Br1 117.3(3) . . ?
 C6 C5 C4 125.4(3) . . ?
 N22 C9 C8 110.5(3) . . ?
 C10 C9 N22 125.9(3) . . ?
 C10 C9 C8 123.6(3) . . ?
 H20A C203 H20B 108.0 . . ?
 C202 C203 H20A 109.3 . . ?
 C202 C203 H20B 109.3 . . ?
 C202 C203 C204 111.6(3) . . ?
 C204 C203 H20A 109.3 . . ?
 C204 C203 H20B 109.3 . . ?
 C20 C201 H20C 109.3 . . ?
 C20 C201 H20D 109.3 . . ?
 C20 C201 C202 111.6(3) . . ?
 H20C C201 H20D 108.0 . . ?
 C202 C201 H20C 109.3 . . ?
 C202 C201 H20D 109.3 . . ?
 C9 C10 C11 121.8(3) . . ?
 C9 C10 C101 118.9(3) . . ?
 C11 C10 C101 119.2(3) . . ?
 C203 C202 C201 114.5(3) . . ?
 C203 C202 H20E 108.6 . . ?
 C203 C202 H20F 108.6 . . ?
 C201 C202 H20E 108.6 . . ?
 C201 C202 H20F 108.6 . . ?
 H20E C202 H20F 107.6 . . ?
 N23 C11 C10 126.0(3) . . ?
 N23 C11 C12 110.5(3) . . ?
 C10 C11 C12 123.4(3) . . ?
 C10 C101 H10A 108.9 . . ?
 C10 C101 H10B 108.9 . . ?
 C10 C101 C102 113.2(3) . . ?
 H10A C101 H10B 107.8 . . ?
 C102 C101 H10A 108.9 . . ?
 C102 C101 H10B 108.9 . . ?
 N24 C19 C20 126.3(3) . . ?
 N24 C19 C18 110.4(3) . . ?
 C20 C19 C18 123.3(3) . . ?
 N24 C16 C15 127.5(3) . . ?
 N24 C16 C17 110.7(3) . . ?
 C15 C16 C17 121.6(3) . . ?
 N23 C14 C15 126.8(3) . . ?
 N23 C14 C13 110.5(3) . . ?
 C15 C14 C13 122.6(3) . . ?
 C8 C7 C6 107.1(3) . . ?
 C8 C7 H7 126.5 . . ?
 C6 C7 H7 126.5 . . ?
 C101 C102 H10C 109.0 . . ?
 C101 C102 H10D 109.0 . . ?
 C101 C102 C103 112.9(3) . . ?
 H10C C102 H10D 107.8 . . ?
 C103 C102 H10C 109.0 . . ?
 C103 C102 H10D 109.0 . . ?
 C4 C3 H3 126.4 . . ?
 C2 C3 C4 107.2(3) . . ?
 C2 C3 H3 126.4 . . ?
 C19 C18 H18 126.3 . . ?
 C17 C18 C19 107.3(3) . . ?
 C17 C18 H18 126.3 . . ?
 C152 C151 C15 123.2(3) . . ?
 C152 C151 C156 119.1(3) . . ?
 C156 C151 C15 117.7(3) . . ?
 C16 C15 C151 119.6(3) . . ?
 C14 C15 C16 120.1(3) . . ?
 C14 C15 C151 120.2(3) . . ?
 C16 C17 H17 126.5 . . ?
 C18 C17 C16 107.1(3) . . ?
 C18 C17 H17 126.5 . . ?
 C102 C103 H10E 109.1 . . ?
 C102 C103 H10F 109.1 . . ?
 H10E C103 H10F 107.9 . . ?
 C104 C103 C102 112.3(3) . . ?
 C104 C103 H10E 109.1 . . ?
 C104 C103 H10F 109.1 . . ?
 H20G C205 H20H 107.7 . . ?
 C204 C205 H20G 108.8 . . ?
 C204 C205 H20H 108.8 . . ?
 C206 C205 H20G 108.8 . . ?
 C206 C205 H20H 108.8 . . ?
 C206 C205 C204 113.9(3) . . ?
 C203 C204 H20I 108.5 . . ?
 C203 C204 H20J 108.5 . . ?
 C205 C204 C203 115.1(3) . . ?
 C205 C204 H20I 108.5 . . ?
 C205 C204 H20J 108.5 . . ?
 H20I C204 H20J 107.5 . . ?
 C11 C12 H12 126.4 . . ?
 C13 C12 C11 107.3(3) . . ?
 C13 C12 H12 126.4 . . ?
 C14 C13 H13 126.5 . . ?
 C12 C13 C14 107.1(3) . . ?
 C12 C13 H13 126.5 . . ?
 C103 C104 H10G 108.6 . . ?
 C103 C104 H10H 108.6 . . ?
 C103 C104 C105 114.8(3) . . ?
 H10G C104 H10H 107.5 . . ?
 C105 C104 H10G 108.6 . . ?
 C105 C104 H10H 108.6 . . ?
 C151 C152 H152 119.6 . . ?
 C151 C152 C153 120.8(4) . . ?
 C153 C152 H152 119.6 . . ?
 C104 C105 H10I 108.9 . . ?
 C104 C105 H10J 108.9 . . ?
 C104 C105 C106 113.6(3) . . ?
 H10I C105 H10J 107.7 . . ?
 C106 C105 H10I 108.9 . . ?
 C106 C105 H10J 108.9 . . ?
 C151 C156 H156 119.8 . . ?
 C155 C156 C151 120.3(4) . . ?
 C155 C156 H156 119.8 . . ?
 C205 C206 H20K 109.5 . . ?
 C205 C206 H20L 109.5 . . ?
 C205 C206 H20M 109.5 . . ?
 H20K C206 H20L 109.5 . . ?
 H20K C206 H20M 109.5 . . ?
 H20L C206 H20M 109.5 . . ?
 C153 C154 H154 120.1 . . ?
 C153 C154 C155 119.8(4) . . ?
 C155 C154 H154 120.1 . . ?
 C152 C153 H153 120.0 . . ?
 C154 C153 C152 120.1(4) . . ?
 C154 C153 H153 120.0 . . ?
 C105 C106 H10K 109.5 . . ?
 C105 C106 H10L 109.5 . . ?
 C105 C106 H10M 109.5 . . ?
 H10K C106 H10L 109.5 . . ?
 H10K C106 H10M 109.5 . . ?
 H10L C106 H10M 109.5 . . ?
 C156 C155 H155 120.0 . . ?
 C154 C155 C156 119.9(4) . . ?
 C154 C155 H155 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Ni1 N21 C4 C5 3.3(5) . . . . ?
 Ni1 N21 C4 C3 -177.7(2) . . . . ?
 Ni1 N21 C1 C20 -2.1(5) . . . . ?
 Ni1 N21 C1 C2 177.7(2) . . . . ?
 Ni1 N22 C6 C5 -0.2(5) . . . . ?
 Ni1 N22 C6 C7 178.0(2) . . . . ?
 Ni1 N22 C9 C8 -177.7(2) . . . . ?
 Ni1 N22 C9 C10 5.0(5) . . . . ?
 Ni1 N23 C11 C10 7.1(5) . . . . ?
 Ni1 N23 C11 C12 -174.7(2) . . . . ?
 Ni1 N23 C14 C15 -8.5(5) . . . . ?
 Ni1 N23 C14 C13 174.9(2) . . . . ?
 Ni1 N24 C19 C20 -2.5(5) . . . . ?
 Ni1 N24 C19 C18 -179.6(3) . . . . ?
 Ni1 N24 C16 C15 -5.6(6) . . . . ?
 Ni1 N24 C16 C17 179.1(3) . . . . ?
 N21 C4 C5 Br1 177.9(3) . . . . ?
 N21 C4 C5 C6 -3.0(6) . . . . ?
 N21 C4 C3 C2 -0.6(4) . . . . ?
 N21 C1 C2 C3 0.4(4) . . . . ?
 N22 C6 C5 Br1 -179.5(3) . . . . ?
 N22 C6 C5 C4 1.4(6) . . . . ?
 N22 C6 C7 C8 -0.5(4) . . . . ?
 N22 C9 C10 C11 0.5(6) . . . . ?
 N22 C9 C10 C101 178.5(3) . . . . ?
 N23 C11 C12 C13 -2.2(4) . . . . ?
 N23 C14 C15 C16 8.5(6) . . . . ?
 N23 C14 C15 C151 -169.9(3) . . . . ?
 N23 C14 C13 C12 1.7(4) . . . . ?
 N24 C19 C18 C17 0.5(4) . . . . ?
 N24 C16 C15 C14 -1.2(6) . . . . ?
 N24 C16 C15 C151 177.3(4) . . . . ?
 N24 C16 C17 C18 1.0(5) . . . . ?
 C4 N21 C1 C20 179.4(3) . . . . ?
 C4 N21 C1 C2 -0.8(4) . . . . ?
 C8 C9 C10 C11 -176.5(3) . . . . ?
 C8 C9 C10 C101 1.5(5) . . . . ?
 C6 N22 C9 C8 0.1(4) . . . . ?
 C6 N22 C9 C10 -177.3(3) . . . . ?
 C20 C1 C2 C3 -179.7(4) . . . . ?
 C20 C201 C202 C203 -178.4(3) . . . . ?
 C20 C19 C18 C17 -176.8(4) . . . . ?
 C1 N21 C4 C5 -178.2(3) . . . . ?
 C1 N21 C4 C3 0.8(4) . . . . ?
 C1 C20 C201 C202 -92.5(4) . . . . ?
 C1 C20 C19 N24 -1.3(6) . . . . ?
 C1 C20 C19 C18 175.5(4) . . . . ?
 C1 C2 C3 C4 0.1(4) . . . . ?
 C5 C4 C3 C2 178.4(4) . . . . ?
 C5 C6 C7 C8 177.7(4) . . . . ?
 C9 N22 C6 C5 -178.0(3) . . . . ?
 C9 N22 C6 C7 0.2(4) . . . . ?
 C9 C8 C7 C6 0.5(4) . . . . ?
 C9 C10 C11 N23 -6.7(6) . . . . ?
 C9 C10 C11 C12 175.3(4) . . . . ?
 C9 C10 C101 C102 -88.3(4) . . . . ?
 C201 C20 C1 N21 178.1(3) . . . . ?
 C201 C20 C1 C2 -1.7(5) . . . . ?
 C201 C20 C19 N24 -175.9(3) . . . . ?
 C201 C20 C19 C18 1.0(5) . . . . ?
 C10 C11 C12 C13 176.0(4) . . . . ?
 C10 C101 C102 C103 177.4(3) . . . . ?
 C202 C203 C204 C205 -179.3(3) . . . . ?
 C11 N23 C14 C15 173.6(4) . . . . ?
 C11 N23 C14 C13 -3.0(4) . . . . ?
 C11 C10 C101 C102 89.7(4) . . . . ?
 C11 C12 C13 C14 0.3(4) . . . . ?
 C101 C10 C11 N23 175.3(3) . . . . ?
 C101 C10 C11 C12 -2.7(5) . . . . ?
 C101 C102 C103 C104 178.0(3) . . . . ?
 C19 N24 C16 C15 174.6(4) . . . . ?
 C19 N24 C16 C17 -0.7(4) . . . . ?
 C19 C20 C1 N21 3.7(6) . . . . ?
 C19 C20 C1 C2 -176.2(3) . . . . ?
 C19 C20 C201 C202 82.1(4) . . . . ?
 C19 C18 C17 C16 -0.9(4) . . . . ?
 C16 N24 C19 C20 177.3(4) . . . . ?
 C16 N24 C19 C18 0.1(4) . . . . ?
 C14 N23 C11 C10 -175.0(4) . . . . ?
 C14 N23 C11 C12 3.2(4) . . . . ?
 C7 C8 C9 N22 -0.4(4) . . . . ?
 C7 C8 C9 C10 177.0(4) . . . . ?
 C7 C6 C5 Br1 2.5(5) . . . . ?
 C7 C6 C5 C4 -176.6(4) . . . . ?
 C102 C103 C104 C105 -178.4(3) . . . . ?
 C3 C4 C5 Br1 -1.0(5) . . . . ?
 C3 C4 C5 C6 178.1(4) . . . . ?
 C151 C152 C153 C154 -1.6(6) . . . . ?
 C151 C156 C155 C154 -0.8(7) . . . . ?
 C15 C16 C17 C18 -174.6(4) . . . . ?
 C15 C14 C13 C12 -175.1(4) . . . . ?
 C15 C151 C152 C153 -179.2(4) . . . . ?
 C15 C151 C156 C155 -179.5(4) . . . . ?
 C17 C16 C15 C14 173.6(4) . . . . ?
 C17 C16 C15 C151 -7.9(6) . . . . ?
 C103 C104 C105 C106 70.3(5) . . . . ?
 C204 C203 C202 C201 174.1(3) . . . . ?
 C13 C14 C15 C16 -175.2(4) . . . . ?
 C13 C14 C15 C151 6.3(6) . . . . ?
 C152 C151 C15 C16 114.2(4) . . . . ?
 C152 C151 C15 C14 -67.3(5) . . . . ?
 C152 C151 C156 C155 0.9(6) . . . . ?
 C156 C151 C15 C16 -65.4(5) . . . . ?
 C156 C151 C15 C14 113.1(4) . . . . ?
 C156 C151 C152 C153 0.3(6) . . . . ?
 C206 C205 C204 C203 -75.1(4) . . . . ?
 C153 C154 C155 C156 -0.5(7) . . . . ?
 C155 C154 C153 C152 1.7(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT910_dgib007b
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note  
RESPONSE: Only 99.6% of the data had been collected therefore
some reflections are missing.
;
_vrf_PLAT911_dgib007b
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         10 Report
RESPONSE: Only 99.6% of the data had been collected therefore
some reflections are missing.
;
