# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2418932'
loop_
_audit_author_name
_audit_author_address
'M R Prathapachandra Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2025-01-22 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C38 H27 Br2 N6 Ni O2, C38 H26 Br2 N6 Ni O2, Br, H2 O'
_chemical_formula_sum            'C76 H55 Br5 N12 Ni2 O5'
_chemical_formula_weight         1733.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6985(11)
_cell_length_b                   21.9295(18)
_cell_length_c                   14.1729(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.199(3)
_cell_angle_gamma                90
_cell_volume                     3491.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      33.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.462
_shelx_estimated_absorpt_T_min   0.230
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77059
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15389
_reflns_number_gt                11878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.1893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.107(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15140
_refine_ls_number_parameters     912
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C -0.1199(6) 0.6484(3) 0.7951(5) 0.0501(18) Uani 1 1 d . . . . .
H1 H -0.117499 0.605622 0.785720 0.060 Uiso 1 1 calc R U . . .
C2 C -0.2147(6) 0.6717(4) 0.8201(6) 0.059(2) Uani 1 1 d . . . . .
H2 H -0.278039 0.646141 0.825711 0.071 Uiso 1 1 calc R U . . .
C3 C -0.2169(6) 0.7342(4) 0.8375(6) 0.063(2) Uani 1 1 d . . . . .
H3 H -0.279896 0.752203 0.857949 0.075 Uiso 1 1 calc R U . . .
C4 C -0.1258(6) 0.7687(3) 0.8242(6) 0.0510(17) Uani 1 1 d . . . . .
H4 H -0.126618 0.811592 0.833372 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0319(5) 0.7422(3) 0.7974(5) 0.0362(15) Uani 1 1 d . . . . .
C6 C 0.0660(5) 0.7756(3) 0.7774(4) 0.0331(13) Uani 1 1 d . . . . .
C7 C 0.0777(5) 0.8430(3) 0.7914(5) 0.0375(14) Uani 1 1 d . . . . .
C8 C 0.0737(6) 0.8683(3) 0.8792(6) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.064682 0.843169 0.931196 0.065 Uiso 1 1 calc R U . . .
C9 C 0.0832(7) 0.9314(4) 0.8906(7) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.079484 0.949418 0.950678 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0980(7) 0.9678(4) 0.8163(7) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.104879 1.010759 0.824634 0.095 Uiso 1 1 calc R U . . .
C11 C 0.1025(9) 0.9417(4) 0.7306(8) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.111379 0.966681 0.678297 0.101 Uiso 1 1 calc R U . . .
C12 C 0.0945(7) 0.8800(3) 0.7187(6) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.100708 0.862503 0.659041 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2890(5) 0.7166(3) 0.6934(4) 0.0308(13) Uani 1 1 d . . . . .
C14 C 0.3927(5) 0.7303(3) 0.6582(4) 0.0318(13) Uani 1 1 d . . . . .
C15 C 0.4133(5) 0.7877(3) 0.6254(5) 0.0392(16) Uani 1 1 d . . . . .
H15 H 0.359995 0.820002 0.627554 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5087(6) 0.7987(3) 0.5900(5) 0.0489(17) Uani 1 1 d . . . . .
H16 H 0.521040 0.838157 0.567024 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5855(5) 0.7529(3) 0.5879(5) 0.0430(16) Uani 1 1 d . . . . .
C18 C 0.5707(6) 0.6942(3) 0.6221(5) 0.0451(17) Uani 1 1 d . . . . .
H18 H 0.626187 0.662525 0.622502 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4718(5) 0.6846(3) 0.6551(5) 0.0400(15) Uani 1 1 d . . . . .
H19 H 0.457957 0.644913 0.676463 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0051(6) 0.7023(3) 0.5246(5) 0.0433(17) Uani 1 1 d . . . . .
H20 H 0.026058 0.740746 0.550360 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0644(6) 0.6985(3) 0.4260(5) 0.0495(18) Uani 1 1 d . . . . .
H21 H -0.077513 0.733504 0.384966 0.059 Uiso 1 1 calc R U . . .
C22 C -0.1037(6) 0.6419(3) 0.3897(5) 0.0500(18) Uani 1 1 d . . . . .
H22 H -0.143680 0.636941 0.321946 0.060 Uiso 1 1 calc R U . . .
C23 C -0.0854(6) 0.5931(3) 0.4509(5) 0.0438(16) Uani 1 1 d . . . . .
H23 H -0.111888 0.553879 0.425707 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0298(5) 0.6000(3) 0.5474(4) 0.0323(14) Uani 1 1 d . . . . .
C25 C -0.0011(5) 0.5494(3) 0.6197(5) 0.0333(15) Uani 1 1 d . . . . .
C26 C -0.0399(5) 0.4858(3) 0.5925(4) 0.0373(16) Uani 1 1 d . . . . .
C27 C -0.1581(6) 0.4733(3) 0.5475(5) 0.0463(17) Uani 1 1 d . . . . .
H27 H -0.216001 0.504734 0.537764 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1918(7) 0.4137(4) 0.5164(5) 0.059(2) Uani 1 1 d . . . . .
H28 H -0.272788 0.404595 0.484523 0.070 Uiso 1 1 calc R U . . .
C29 C -0.1080(8) 0.3687(3) 0.5320(6) 0.064(2) Uani 1 1 d . . . . .
H29 H -0.130759 0.328228 0.510790 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0062(8) 0.3813(3) 0.5771(6) 0.0545(19) Uani 1 1 d . . . . .
H30 H 0.063754 0.349544 0.588512 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0409(6) 0.4395(3) 0.6070(5) 0.0449(17) Uani 1 1 d . . . . .
H31 H 0.122468 0.447734 0.638149 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1640(5) 0.5539(3) 0.8647(4) 0.0347(14) Uani 1 1 d . . . . .
C33 C 0.2064(5) 0.5129(3) 0.9490(4) 0.0343(14) Uani 1 1 d . . . . .
C34 C 0.2162(6) 0.4513(3) 0.9378(5) 0.0453(17) Uani 1 1 d . . . . .
H34 H 0.191209 0.433657 0.874103 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2620(6) 0.4150(3) 1.0184(5) 0.0475(17) Uani 1 1 d . . . . .
H35 H 0.268835 0.372254 1.011115 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2971(6) 0.4410(3) 1.1082(5) 0.0443(17) Uani 1 1 d . . . . .
C37 C 0.2894(7) 0.5027(3) 1.1223(5) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.315470 0.519798 1.186247 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2425(6) 0.5394(3) 1.0409(5) 0.0492(18) Uani 1 1 d . . . . .
H38 H 0.235332 0.582119 1.048292 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6338(6) 0.3463(3) 0.7053(4) 0.0451(16) Uani 1 1 d . . . . .
H39 H 0.634835 0.389147 0.715736 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7260(6) 0.3194(4) 0.6799(5) 0.0549(19) Uani 1 1 d . . . . .
H40 H 0.789748 0.343384 0.670802 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7258(7) 0.2592(4) 0.6681(6) 0.059(2) Uani 1 1 d . . . . .
H41 H 0.792155 0.240272 0.653853 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6322(6) 0.2238(3) 0.6760(5) 0.0480(16) Uani 1 1 d . . . . .
H42 H 0.631142 0.181002 0.665100 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5407(5) 0.2524(3) 0.7002(5) 0.0352(14) Uani 1 1 d . . . . .
C44 C 0.4380(5) 0.2195(3) 0.7185(4) 0.0330(13) Uani 1 1 d . . . . .
C45 C 0.4272(5) 0.1531(3) 0.7074(5) 0.0365(14) Uani 1 1 d . . . . .
C46 C 0.4289(6) 0.1248(3) 0.6213(5) 0.0486(18) Uani 1 1 d . . . . .
H46 H 0.436096 0.149099 0.567703 0.058 Uiso 1 1 calc R U . . .
C47 C 0.4204(8) 0.0626(4) 0.6101(8) 0.073(3) Uani 1 1 d . . . . .
H47 H 0.424695 0.044063 0.550624 0.087 Uiso 1 1 calc R U . . .
C48 C 0.4062(8) 0.0289(4) 0.6833(9) 0.084(3) Uani 1 1 d . . . . .
H48 H 0.399454 -0.014069 0.675651 0.100 Uiso 1 1 calc R U . . .
C49 C 0.4011(8) 0.0543(4) 0.7683(8) 0.086(3) Uani 1 1 d . . . . .
H49 H 0.388028 0.029133 0.818892 0.103 Uiso 1 1 calc R U . . .
C50 C 0.4147(7) 0.1173(3) 0.7832(6) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.415364 0.134841 0.844643 0.069 Uiso 1 1 calc R U . . .
C51 C 0.2165(5) 0.2806(3) 0.8037(4) 0.0333(14) Uani 1 1 d . . . . .
C52 C 0.1147(5) 0.2650(3) 0.8403(5) 0.0342(14) Uani 1 1 d . . . . .
C53 C 0.0977(5) 0.2067(3) 0.8720(5) 0.0385(15) Uani 1 1 d . . . . .
H53 H 0.151301 0.174995 0.867573 0.046 Uiso 1 1 calc R U . . .
C54 C 0.0041(5) 0.1945(3) 0.9099(5) 0.0401(15) Uani 1 1 d . . . . .
H54 H -0.006478 0.154683 0.932581 0.048 Uiso 1 1 calc R U . . .
C55 C -0.0741(6) 0.2404(3) 0.9146(5) 0.0427(17) Uani 1 1 d . . . . .
C56 C -0.0576(6) 0.2977(3) 0.8845(5) 0.0422(16) Uani 1 1 d . . . . .
H56 H -0.111723 0.329075 0.889237 0.051 Uiso 1 1 calc R U . . .
C57 C 0.0354(5) 0.3110(3) 0.8478(5) 0.0400(16) Uani 1 1 d . . . . .
H57 H 0.046110 0.351308 0.827479 0.048 Uiso 1 1 calc R U . . .
C58 C 0.5122(6) 0.2935(3) 0.9722(5) 0.0413(16) Uani 1 1 d . . . . .
H58 H 0.485048 0.254560 0.946177 0.050 Uiso 1 1 calc R U . . .
C59 C 0.5659(6) 0.2986(3) 1.0687(5) 0.0501(18) Uani 1 1 d . . . . .
H59 H 0.577047 0.263566 1.109583 0.060 Uiso 1 1 calc R U . . .
C60 C 0.6047(6) 0.3543(3) 1.1081(5) 0.0464(17) Uani 1 1 d . . . . .
H60 H 0.643302 0.358185 1.176324 0.056 Uiso 1 1 calc R U . . .
C61 C 0.5870(6) 0.4043(3) 1.0480(5) 0.0413(16) Uani 1 1 d . . . . .
H61 H 0.612604 0.443413 1.074365 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5309(5) 0.3975(3) 0.9473(4) 0.0342(14) Uani 1 1 d . . . . .
C63 C 0.5065(5) 0.4477(3) 0.8774(4) 0.0305(14) Uani 1 1 d . . . . .
C64 C 0.5451(5) 0.5105(3) 0.9071(4) 0.0321(14) Uani 1 1 d . . . . .
C65 C 0.6609(5) 0.5230(3) 0.9558(4) 0.0422(15) Uani 1 1 d . . . . .
H65 H 0.718536 0.491351 0.969028 0.051 Uiso 1 1 calc R U . . .
C66 C 0.6931(7) 0.5808(4) 0.9851(6) 0.057(2) Uani 1 1 d . . . . .
H66 H 0.774177 0.589263 1.017825 0.068 Uiso 1 1 calc R U . . .
C67 C 0.6125(7) 0.6271(3) 0.9690(5) 0.0525(19) Uani 1 1 d . . . . .
H67 H 0.636168 0.666832 0.993331 0.063 Uiso 1 1 calc R U . . .
C68 C 0.4977(8) 0.6158(3) 0.9178(6) 0.055(2) Uani 1 1 d . . . . .
H68 H 0.440863 0.647906 0.903587 0.066 Uiso 1 1 calc R U . . .
C69 C 0.4652(6) 0.5576(3) 0.8870(5) 0.0454(17) Uani 1 1 d . . . . .
H69 H 0.385097 0.549693 0.850840 0.055 Uiso 1 1 calc R U . . .
C70 C 0.3486(5) 0.4423(3) 0.6366(5) 0.0341(14) Uani 1 1 d . . . . .
C71 C 0.3012(5) 0.4806(3) 0.5490(5) 0.0379(15) Uani 1 1 d . . . . .
C72 C 0.2927(6) 0.5439(3) 0.5566(5) 0.0471(17) Uani 1 1 d . . . . .
H72 H 0.321832 0.562897 0.618979 0.057 Uiso 1 1 calc R U . . .
C73 C 0.2434(7) 0.5789(3) 0.4759(5) 0.0535(19) Uani 1 1 d . . . . .
H73 H 0.237507 0.621832 0.481972 0.064 Uiso 1 1 calc R U . . .
C74 C 0.2026(6) 0.5514(3) 0.3861(5) 0.0408(16) Uani 1 1 d . . . . .
C75 C 0.2084(6) 0.4897(3) 0.3766(5) 0.0469(17) Uani 1 1 d . . . . .
H75 H 0.179742 0.471258 0.313748 0.056 Uiso 1 1 calc R U . . .
C76 C 0.2554(6) 0.4545(3) 0.4572(4) 0.0450(17) Uani 1 1 d . . . . .
H76 H 0.256727 0.411422 0.450412 0.054 Uiso 1 1 calc R U . . .
Br1 Br 0.71710(7) 0.76733(4) 0.54012(6) 0.0714(3) Uani 1 1 d . . . . .
Br2 Br 0.36224(8) 0.39183(3) 1.22001(6) 0.0625(2) Uani 1 1 d . . . . .
Br3 Br -0.20506(7) 0.22362(4) 0.96243(6) 0.0672(2) Uani 1 1 d . . . . .
Br4 Br 0.13428(7) 0.60073(3) 0.27666(5) 0.0615(2) Uani 1 1 d . . . . .
Br5 Br -0.12974(7) 0.46385(4) 0.81996(7) 0.0625(2) Uani 1 1 d . . . . .
O1S O 0.6271(4) 0.5351(2) 0.6719(3) 0.0428(11) Uani 1 1 d D . . . .
H1A H 0.670(4) 0.5099(18) 0.707(3) 0.064 Uiso 1 1 d D U . . .
H1B H 0.607(5) 0.5642(18) 0.699(4) 0.064 Uiso 1 1 d D U . . .
N1 N -0.0320(4) 0.6809(2) 0.7832(4) 0.0370(12) Uani 1 1 d . . . . .
N2 N 0.1362(4) 0.7414(2) 0.7464(4) 0.0322(12) Uani 1 1 d . . . . .
N3 N 0.2320(4) 0.7636(2) 0.7176(4) 0.0337(11) Uani 1 1 d . . . . .
N4 N 0.0108(4) 0.6551(2) 0.5853(4) 0.0339(11) Uani 1 1 d . . . . .
N5 N 0.0623(4) 0.5657(2) 0.7039(4) 0.0309(11) Uani 1 1 d . . . . .
N6 N 0.0962(5) 0.5269(3) 0.7807(4) 0.0357(12) Uani 1 1 d . . . . .
H6 H 0.054(4) 0.500(2) 0.790(3) 0.024(13) Uiso 1 1 d . . . . .
N7 N 0.5419(4) 0.3134(2) 0.7157(4) 0.0371(12) Uani 1 1 d . . . . .
N8 N 0.3673(4) 0.2553(2) 0.7495(4) 0.0308(11) Uani 1 1 d . . . . .
N9 N 0.2732(4) 0.2331(2) 0.7766(3) 0.0307(11) Uani 1 1 d . . . . .
N10 N 0.4956(4) 0.3413(2) 0.9115(4) 0.0355(12) Uani 1 1 d . . . . .
N11 N 0.4439(4) 0.4309(2) 0.7907(4) 0.0344(12) Uani 1 1 d . . . . .
N12 N 0.4113(4) 0.4719(2) 0.7158(3) 0.0363(12) Uani 1 1 d . . . . .
Ni1 Ni 0.10546(6) 0.65331(3) 0.73104(6) 0.03126(18) Uani 1 1 d . . . . .
Ni2 Ni 0.40162(6) 0.34394(3) 0.76417(6) 0.03211(18) Uani 1 1 d . . . . .
O1 O 0.2615(3) 0.66063(19) 0.6970(3) 0.0385(10) Uani 1 1 d . . . . .
O2 O 0.1880(4) 0.60829(19) 0.8660(3) 0.0380(10) Uani 1 1 d . . . . .
O3 O 0.2437(3) 0.33634(17) 0.8007(3) 0.0381(10) Uani 1 1 d . . . . .
O4 O 0.3221(4) 0.38665(19) 0.6304(3) 0.0419(10) 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
C1 N1 1.299(8) . ?
C1 C2 1.355(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.359(8) . ?
C5 C6 1.452(8) . ?
C6 N2 1.277(7) . ?
C6 C7 1.493(9) . ?
C7 C12 1.368(9) . ?
C7 C8 1.375(9) . ?
C8 C9 1.395(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O1 1.274(7) . ?
C13 N3 1.323(7) . ?
C13 C14 1.465(8) . ?
C14 C19 1.373(8) . ?
C14 C15 1.386(8) . ?
C15 C16 1.368(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.352(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(9) . ?
C17 Br1 1.874(6) . ?
C18 C19 1.379(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N4 1.326(8) . ?
C20 C21 1.378(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.349(8) . ?
C23 H23 0.9500 . ?
C24 N4 1.353(8) . ?
C24 C25 1.484(8) . ?
C25 N5 1.268(7) . ?
C25 C26 1.483(8) . ?
C26 C31 1.363(8) . ?
C26 C27 1.379(8) . ?
C27 C28 1.400(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.339(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O2 1.224(7) . ?
C32 N6 1.367(8) . ?
C32 C33 1.467(8) . ?
C33 C38 1.380(9) . ?
C33 C34 1.367(9) . ?
C34 C35 1.373(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.349(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(10) . ?
C36 Br2 1.893(7) . ?
C37 C38 1.388(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N7 1.337(7) . ?
C39 C40 1.363(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.331(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(8) . ?
C42 H42 0.9500 . ?
C43 N7 1.353(8) . ?
C43 C44 1.485(8) . ?
C44 N8 1.301(7) . ?
C44 C45 1.468(9) . ?
C45 C50 1.371(9) . ?
C45 C46 1.374(9) . ?
C46 C47 1.374(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.321(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.343(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 O3 1.266(7) . ?
C51 N9 1.348(7) . ?
C51 C52 1.465(8) . ?
C52 C53 1.388(9) . ?
C52 C57 1.394(8) . ?
C53 C54 1.373(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.358(9) . ?
C55 Br3 1.877(6) . ?
C56 C57 1.361(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 N10 1.336(8) . ?
C58 C59 1.340(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.365(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.403(8) . ?
C61 H61 0.9500 . ?
C62 N10 1.352(8) . ?
C62 C63 1.455(8) . ?
C63 N11 1.296(7) . ?
C63 C64 1.474(8) . ?
C64 C65 1.365(8) . ?
C64 C69 1.370(8) . ?
C65 C66 1.354(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.361(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.359(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.368(9) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 O4 1.256(7) . ?
C70 N12 1.326(8) . ?
C70 C71 1.474(8) . ?
C71 C72 1.399(9) . ?
C71 C76 1.384(8) . ?
C72 C73 1.364(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.368(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.364(9) . ?
C74 Br4 1.877(6) . ?
C75 C76 1.361(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1S H1A 0.814(13) . ?
O1S H1B 0.810(14) . ?
N1 Ni1 2.040(5) . ?
N2 N3 1.383(6) . ?
N2 Ni1 1.966(5) . ?
N4 Ni1 2.054(5) . ?
N5 N6 1.351(7) . ?
N5 Ni1 1.997(5) . ?
N6 H6 0.81(5) . ?
N7 Ni2 2.060(5) . ?
N8 N9 1.354(6) . ?
N8 Ni2 1.984(5) . ?
N10 Ni2 2.072(5) . ?
N11 N12 1.361(7) . ?
N11 Ni2 1.980(5) . ?
Ni1 O1 2.020(4) . ?
Ni1 O2 2.130(4) . ?
Ni2 O3 2.060(4) . ?
Ni2 O4 2.086(4) . ?

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
N1 C1 C2 124.2(7) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 117.9(7) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 119.2(6) . . ?
N1 C5 C6 115.9(5) . . ?
C4 C5 C6 124.8(6) . . ?
N2 C6 C7 125.6(5) . . ?
N2 C6 C5 112.9(5) . . ?
C7 C6 C5 121.5(5) . . ?
C12 C7 C8 119.3(7) . . ?
C12 C7 C6 121.0(6) . . ?
C8 C7 C6 119.6(6) . . ?
C9 C8 C7 119.0(8) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.2(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.7(9) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 121.1(8) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O1 C13 N3 126.1(5) . . ?
O1 C13 C14 116.9(5) . . ?
N3 C13 C14 117.0(5) . . ?
C19 C14 C15 118.0(5) . . ?
C19 C14 C13 119.4(5) . . ?
C15 C14 C13 122.5(5) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 121.8(6) . . ?
C18 C17 Br1 118.2(5) . . ?
C16 C17 Br1 120.0(5) . . ?
C19 C18 C17 117.0(6) . . ?
C19 C18 H18 121.5 . . ?
C17 C18 H18 121.5 . . ?
C18 C19 C14 122.4(6) . . ?
C18 C19 H19 118.8 . . ?
C14 C19 H19 118.8 . . ?
N4 C20 C21 123.4(6) . . ?
N4 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C22 C21 C20 117.2(6) . . ?
C22 C21 H21 121.4 . . ?
C20 C21 H21 121.4 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N4 C24 C23 121.2(6) . . ?
N4 C24 C25 114.1(5) . . ?
C23 C24 C25 124.6(6) . . ?
N5 C25 C24 113.5(5) . . ?
N5 C25 C26 124.4(6) . . ?
C24 C25 C26 122.0(5) . . ?
C31 C26 C27 119.0(6) . . ?
C31 C26 C25 120.8(6) . . ?
C27 C26 C25 120.1(6) . . ?
C26 C27 C28 119.3(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.2(7) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.7(8) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.9(7) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
O2 C32 N6 120.6(6) . . ?
O2 C32 C33 124.2(6) . . ?
N6 C32 C33 115.2(6) . . ?
C38 C33 C34 120.8(6) . . ?
C38 C33 C32 117.1(6) . . ?
C34 C33 C32 122.0(6) . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.1(6) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 122.5(7) . . ?
C35 C36 Br2 119.6(5) . . ?
C37 C36 Br2 117.8(6) . . ?
C36 C37 C38 118.5(7) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 119.1(7) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
N7 C39 C40 121.0(6) . . ?
N7 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 119.3(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 121.6(7) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 117.3(7) . . ?
C41 C42 H42 121.3 . . ?
C43 C42 H42 121.3 . . ?
N7 C43 C42 121.4(6) . . ?
N7 C43 C44 115.1(5) . . ?
C42 C43 C44 123.3(6) . . ?
N8 C44 C43 112.7(5) . . ?
N8 C44 C45 126.3(5) . . ?
C43 C44 C45 120.9(5) . . ?
C50 C45 C46 118.0(6) . . ?
C50 C45 C44 120.6(6) . . ?
C46 C45 C44 121.4(6) . . ?
C45 C46 C47 122.1(8) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 119.1(8) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C49 121.3(9) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 120.8(9) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 118.6(8) . . ?
C45 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
O3 C51 N9 126.0(5) . . ?
O3 C51 C52 118.3(5) . . ?
N9 C51 C52 115.7(5) . . ?
C53 C52 C57 118.8(5) . . ?
C53 C52 C51 122.3(5) . . ?
C57 C52 C51 118.8(6) . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 119.3(6) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 Br3 119.8(5) . . ?
C54 C55 Br3 119.7(5) . . ?
C57 C56 C55 121.1(6) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C52 119.7(6) . . ?
C56 C57 H57 120.2 . . ?
C52 C57 H57 120.2 . . ?
N10 C58 C59 122.3(6) . . ?
N10 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C60 120.0(6) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 119.1(6) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C60 C61 C62 119.6(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
N10 C62 C61 119.1(6) . . ?
N10 C62 C63 116.9(5) . . ?
C61 C62 C63 124.0(6) . . ?
N11 C63 C62 112.5(5) . . ?
N11 C63 C64 125.7(5) . . ?
C62 C63 C64 121.7(5) . . ?
C65 C64 C69 118.4(6) . . ?
C65 C64 C63 121.0(5) . . ?
C69 C64 C63 120.6(5) . . ?
C66 C65 C64 119.8(7) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 121.7(7) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C68 C67 C66 119.3(7) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C69 C68 C67 119.0(7) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C64 121.7(7) . . ?
C68 C69 H69 119.2 . . ?
C64 C69 H69 119.2 . . ?
O4 C70 N12 127.0(6) . . ?
O4 C70 C71 117.8(6) . . ?
N12 C70 C71 115.1(5) . . ?
C72 C71 C76 117.8(6) . . ?
C72 C71 C70 121.2(6) . . ?
C76 C71 C70 120.9(6) . . ?
C73 C72 C71 121.0(6) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 119.3(6) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 121.0(6) . . ?
C75 C74 Br4 120.7(6) . . ?
C73 C74 Br4 118.2(5) . . ?
C74 C75 C76 119.9(6) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.9(6) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
H1A O1S H1B 117(4) . . ?
C1 N1 C5 119.3(6) . . ?
C1 N1 Ni1 128.1(5) . . ?
C5 N1 Ni1 112.3(4) . . ?
C6 N2 N3 123.2(5) . . ?
C6 N2 Ni1 119.9(4) . . ?
N3 N2 Ni1 116.8(3) . . ?
C13 N3 N2 108.2(5) . . ?
C20 N4 C24 118.0(5) . . ?
C20 N4 Ni1 127.3(4) . . ?
C24 N4 Ni1 114.4(4) . . ?
C25 N5 N6 123.0(5) . . ?
C25 N5 Ni1 120.2(4) . . ?
N6 N5 Ni1 116.6(4) . . ?
C32 N6 N5 113.5(5) . . ?
C32 N6 H6 114(4) . . ?
N5 N6 H6 123(4) . . ?
C39 N7 C43 119.2(5) . . ?
C39 N7 Ni2 126.9(4) . . ?
C43 N7 Ni2 113.7(4) . . ?
C44 N8 N9 121.5(5) . . ?
C44 N8 Ni2 119.8(4) . . ?
N9 N8 Ni2 118.6(3) . . ?
C51 N9 N8 107.9(5) . . ?
C58 N10 C62 119.9(5) . . ?
C58 N10 Ni2 127.8(4) . . ?
C62 N10 Ni2 112.0(4) . . ?
C63 N11 N12 120.9(5) . . ?
C63 N11 Ni2 119.9(4) . . ?
N12 N11 Ni2 119.1(4) . . ?
C70 N12 N11 107.8(5) . . ?
N2 Ni1 N5 174.6(2) . . ?
N2 Ni1 O1 78.40(18) . . ?
N5 Ni1 O1 103.14(18) . . ?
N2 Ni1 N1 78.9(2) . . ?
N5 Ni1 N1 99.9(2) . . ?
O1 Ni1 N1 156.80(19) . . ?
N2 Ni1 N4 97.1(2) . . ?
N5 Ni1 N4 77.8(2) . . ?
O1 Ni1 N4 91.59(18) . . ?
N1 Ni1 N4 95.8(2) . . ?
N2 Ni1 O2 109.44(19) . . ?
N5 Ni1 O2 75.75(18) . . ?
O1 Ni1 O2 92.19(17) . . ?
N1 Ni1 O2 91.02(17) . . ?
N4 Ni1 O2 153.41(18) . . ?
N11 Ni2 N8 175.1(2) . . ?
N11 Ni2 N7 101.3(2) . . ?
N8 Ni2 N7 78.62(19) . . ?
N11 Ni2 O3 102.97(18) . . ?
N8 Ni2 O3 77.18(17) . . ?
N7 Ni2 O3 155.70(18) . . ?
N11 Ni2 N10 78.5(2) . . ?
N8 Ni2 N10 96.5(2) . . ?
N7 Ni2 N10 94.5(2) . . ?
O3 Ni2 N10 90.31(19) . . ?
N11 Ni2 O4 76.37(19) . . ?
N8 Ni2 O4 108.57(18) . . ?
N7 Ni2 O4 92.15(19) . . ?
O3 Ni2 O4 93.51(17) . . ?
N10 Ni2 O4 154.83(18) . . ?
C13 O1 Ni1 109.9(3) . . ?
C32 O2 Ni1 113.2(4) . . ?
C51 O3 Ni2 109.8(3) . . ?
C70 O4 Ni2 109.5(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
N1 C1 C2 C3 -2.2(12) . . . . ?
C1 C2 C3 C4 2.7(12) . . . . ?
C2 C3 C4 C5 -2.1(13) . . . . ?
C3 C4 C5 N1 0.9(12) . . . . ?
C3 C4 C5 C6 177.1(7) . . . . ?
N1 C5 C6 N2 1.7(8) . . . . ?
C4 C5 C6 N2 -174.6(7) . . . . ?
N1 C5 C6 C7 -179.2(6) . . . . ?
C4 C5 C6 C7 4.5(10) . . . . ?
N2 C6 C7 C12 49.5(10) . . . . ?
C5 C6 C7 C12 -129.4(7) . . . . ?
N2 C6 C7 C8 -129.3(7) . . . . ?
C5 C6 C7 C8 51.8(9) . . . . ?
C12 C7 C8 C9 2.0(10) . . . . ?
C6 C7 C8 C9 -179.2(6) . . . . ?
C7 C8 C9 C10 -0.9(12) . . . . ?
C8 C9 C10 C11 0.4(13) . . . . ?
C9 C10 C11 C12 -1.0(15) . . . . ?
C10 C11 C12 C7 2.2(14) . . . . ?
C8 C7 C12 C11 -2.7(11) . . . . ?
C6 C7 C12 C11 178.5(7) . . . . ?
O1 C13 C14 C19 -16.6(8) . . . . ?
N3 C13 C14 C19 164.1(5) . . . . ?
O1 C13 C14 C15 161.9(6) . . . . ?
N3 C13 C14 C15 -17.4(8) . . . . ?
C19 C14 C15 C16 0.6(9) . . . . ?
C13 C14 C15 C16 -177.9(6) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C15 C16 C17 C18 -0.6(11) . . . . ?
C15 C16 C17 Br1 -179.7(5) . . . . ?
C16 C17 C18 C19 2.1(10) . . . . ?
Br1 C17 C18 C19 -178.8(5) . . . . ?
C17 C18 C19 C14 -2.2(10) . . . . ?
C15 C14 C19 C18 0.9(9) . . . . ?
C13 C14 C19 C18 179.5(6) . . . . ?
N4 C20 C21 C22 -2.9(10) . . . . ?
C20 C21 C22 C23 1.3(11) . . . . ?
C21 C22 C23 C24 0.7(11) . . . . ?
C22 C23 C24 N4 -1.2(10) . . . . ?
C22 C23 C24 C25 -177.4(6) . . . . ?
N4 C24 C25 N5 -3.5(8) . . . . ?
C23 C24 C25 N5 173.0(6) . . . . ?
N4 C24 C25 C26 178.9(5) . . . . ?
C23 C24 C25 C26 -4.6(9) . . . . ?
N5 C25 C26 C31 -53.7(9) . . . . ?
C24 C25 C26 C31 123.6(7) . . . . ?
N5 C25 C26 C27 129.6(7) . . . . ?
C24 C25 C26 C27 -53.1(9) . . . . ?
C31 C26 C27 C28 -1.0(10) . . . . ?
C25 C26 C27 C28 175.7(6) . . . . ?
C26 C27 C28 C29 0.9(11) . . . . ?
C27 C28 C29 C30 0.1(12) . . . . ?
C28 C29 C30 C31 -0.9(12) . . . . ?
C29 C30 C31 C26 0.7(11) . . . . ?
C27 C26 C31 C30 0.3(10) . . . . ?
C25 C26 C31 C30 -176.4(6) . . . . ?
O2 C32 C33 C38 20.9(9) . . . . ?
N6 C32 C33 C38 -160.7(6) . . . . ?
O2 C32 C33 C34 -155.7(6) . . . . ?
N6 C32 C33 C34 22.7(9) . . . . ?
C38 C33 C34 C35 0.2(10) . . . . ?
C32 C33 C34 C35 176.7(6) . . . . ?
C33 C34 C35 C36 -0.1(10) . . . . ?
C34 C35 C36 C37 -0.3(12) . . . . ?
C34 C35 C36 Br2 -179.3(5) . . . . ?
C35 C36 C37 C38 0.6(12) . . . . ?
Br2 C36 C37 C38 179.6(5) . . . . ?
C34 C33 C38 C37 0.2(10) . . . . ?
C32 C33 C38 C37 -176.5(6) . . . . ?
C36 C37 C38 C33 -0.5(11) . . . . ?
N7 C39 C40 C41 -1.9(11) . . . . ?
C39 C40 C41 C42 3.3(13) . . . . ?
C40 C41 C42 C43 -2.4(12) . . . . ?
C41 C42 C43 N7 0.1(11) . . . . ?
C41 C42 C43 C44 -175.4(6) . . . . ?
N7 C43 C44 N8 -1.8(8) . . . . ?
C42 C43 C44 N8 173.9(6) . . . . ?
N7 C43 C44 C45 -178.2(6) . . . . ?
C42 C43 C44 C45 -2.5(10) . . . . ?
N8 C44 C45 C50 -51.0(10) . . . . ?
C43 C44 C45 C50 124.8(7) . . . . ?
N8 C44 C45 C46 128.8(7) . . . . ?
C43 C44 C45 C46 -55.4(9) . . . . ?
C50 C45 C46 C47 -1.0(11) . . . . ?
C44 C45 C46 C47 179.2(7) . . . . ?
C45 C46 C47 C48 2.3(13) . . . . ?
C46 C47 C48 C49 -0.7(15) . . . . ?
C47 C48 C49 C50 -2.2(15) . . . . ?
C46 C45 C50 C49 -1.7(11) . . . . ?
C44 C45 C50 C49 178.0(7) . . . . ?
C48 C49 C50 C45 3.4(13) . . . . ?
O3 C51 C52 C53 -161.6(6) . . . . ?
N9 C51 C52 C53 18.0(9) . . . . ?
O3 C51 C52 C57 15.2(9) . . . . ?
N9 C51 C52 C57 -165.2(5) . . . . ?
C57 C52 C53 C54 0.3(9) . . . . ?
C51 C52 C53 C54 177.1(6) . . . . ?
C52 C53 C54 C55 1.1(10) . . . . ?
C53 C54 C55 C56 -1.7(10) . . . . ?
C53 C54 C55 Br3 178.1(5) . . . . ?
C54 C55 C56 C57 1.0(10) . . . . ?
Br3 C55 C56 C57 -178.8(5) . . . . ?
C55 C56 C57 C52 0.4(10) . . . . ?
C53 C52 C57 C56 -1.0(9) . . . . ?
C51 C52 C57 C56 -177.9(6) . . . . ?
N10 C58 C59 C60 0.7(11) . . . . ?
C58 C59 C60 C61 0.5(11) . . . . ?
C59 C60 C61 C62 -0.7(10) . . . . ?
C60 C61 C62 N10 -0.2(10) . . . . ?
C60 C61 C62 C63 179.2(6) . . . . ?
N10 C62 C63 N11 5.6(8) . . . . ?
C61 C62 C63 N11 -173.7(6) . . . . ?
N10 C62 C63 C64 -177.5(5) . . . . ?
C61 C62 C63 C64 3.1(9) . . . . ?
N11 C63 C64 C65 -130.8(6) . . . . ?
C62 C63 C64 C65 52.8(8) . . . . ?
N11 C63 C64 C69 49.7(9) . . . . ?
C62 C63 C64 C69 -126.7(6) . . . . ?
C69 C64 C65 C66 1.7(9) . . . . ?
C63 C64 C65 C66 -177.8(6) . . . . ?
C64 C65 C66 C67 1.2(11) . . . . ?
C65 C66 C67 C68 -3.4(11) . . . . ?
C66 C67 C68 C69 2.5(11) . . . . ?
C67 C68 C69 C64 0.4(11) . . . . ?
C65 C64 C69 C68 -2.6(10) . . . . ?
C63 C64 C69 C68 177.0(6) . . . . ?
O4 C70 C71 C72 159.2(6) . . . . ?
N12 C70 C71 C72 -17.9(9) . . . . ?
O4 C70 C71 C76 -16.0(9) . . . . ?
N12 C70 C71 C76 166.9(6) . . . . ?
C76 C71 C72 C73 -1.4(10) . . . . ?
C70 C71 C72 C73 -176.8(6) . . . . ?
C71 C72 C73 C74 -0.5(11) . . . . ?
C72 C73 C74 C75 1.3(11) . . . . ?
C72 C73 C74 Br4 179.6(5) . . . . ?
C73 C74 C75 C76 0.0(11) . . . . ?
Br4 C74 C75 C76 -178.2(5) . . . . ?
C74 C75 C76 C71 -2.1(11) . . . . ?
C72 C71 C76 C75 2.8(10) . . . . ?
C70 C71 C76 C75 178.1(6) . . . . ?
C2 C1 N1 C5 0.9(11) . . . . ?
C2 C1 N1 Ni1 -172.5(6) . . . . ?
C4 C5 N1 C1 -0.2(10) . . . . ?
C6 C5 N1 C1 -176.8(6) . . . . ?
C4 C5 N1 Ni1 174.2(5) . . . . ?
C6 C5 N1 Ni1 -2.4(7) . . . . ?
C7 C6 N2 N3 -2.6(10) . . . . ?
C5 C6 N2 N3 176.4(5) . . . . ?
C7 C6 N2 Ni1 -179.2(5) . . . . ?
C5 C6 N2 Ni1 -0.2(7) . . . . ?
O1 C13 N3 N2 -0.7(8) . . . . ?
C14 C13 N3 N2 178.6(5) . . . . ?
C6 N2 N3 C13 177.6(5) . . . . ?
Ni1 N2 N3 C13 -5.8(6) . . . . ?
C21 C20 N4 C24 2.4(9) . . . . ?
C21 C20 N4 Ni1 176.1(5) . . . . ?
C23 C24 N4 C20 -0.3(9) . . . . ?
C25 C24 N4 C20 176.3(5) . . . . ?
C23 C24 N4 Ni1 -174.8(5) . . . . ?
C25 C24 N4 Ni1 1.8(6) . . . . ?
C24 C25 N5 N6 178.6(5) . . . . ?
C26 C25 N5 N6 -3.9(9) . . . . ?
C24 C25 N5 Ni1 3.7(7) . . . . ?
C26 C25 N5 Ni1 -178.8(4) . . . . ?
O2 C32 N6 N5 0.6(8) . . . . ?
C33 C32 N6 N5 -177.9(5) . . . . ?
C25 N5 N6 C32 -179.9(5) . . . . ?
Ni1 N5 N6 C32 -4.8(6) . . . . ?
C40 C39 N7 C43 -0.4(10) . . . . ?
C40 C39 N7 Ni2 174.6(5) . . . . ?
C42 C43 N7 C39 1.3(10) . . . . ?
C44 C43 N7 C39 177.0(5) . . . . ?
C42 C43 N7 Ni2 -174.4(5) . . . . ?
C44 C43 N7 Ni2 1.4(7) . . . . ?
C43 C44 N8 N9 -175.4(5) . . . . ?
C45 C44 N8 N9 0.7(10) . . . . ?
C43 C44 N8 Ni2 1.4(7) . . . . ?
C45 C44 N8 Ni2 177.5(5) . . . . ?
O3 C51 N9 N8 2.5(8) . . . . ?
C52 C51 N9 N8 -177.1(5) . . . . ?
C44 N8 N9 C51 -179.2(5) . . . . ?
Ni2 N8 N9 C51 3.9(6) . . . . ?
C59 C58 N10 C62 -1.6(10) . . . . ?
C59 C58 N10 Ni2 -173.8(5) . . . . ?
C61 C62 N10 C58 1.3(9) . . . . ?
C63 C62 N10 C58 -178.1(5) . . . . ?
C61 C62 N10 Ni2 174.7(4) . . . . ?
C63 C62 N10 Ni2 -4.7(7) . . . . ?
C62 C63 N11 N12 179.3(5) . . . . ?
C64 C63 N11 N12 2.7(9) . . . . ?
C62 C63 N11 Ni2 -3.8(7) . . . . ?
C64 C63 N11 Ni2 179.5(4) . . . . ?
O4 C70 N12 N11 0.6(8) . . . . ?
C71 C70 N12 N11 177.3(5) . . . . ?
C63 N11 N12 C70 180.0(5) . . . . ?
Ni2 N11 N12 C70 3.2(6) . . . . ?
N3 C13 O1 Ni1 6.3(7) . . . . ?
C14 C13 O1 Ni1 -173.0(4) . . . . ?
N6 C32 O2 Ni1 3.6(7) . . . . ?
C33 C32 O2 Ni1 -178.1(4) . . . . ?
N9 C51 O3 Ni2 -7.0(8) . . . . ?
C52 C51 O3 Ni2 172.6(4) . . . . ?
N12 C70 O4 Ni2 -3.5(8) . . . . ?
C71 C70 O4 Ni2 179.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br5 0.95 3.16 4.068(7) 161.4 . yes
C56 H56 Br5 0.95 3.10 3.794(7) 130.9 . yes
N6 H6 Br5 0.81(5) 2.44(5) 3.167(5) 151(4) . yes
C1 H1 Br5 0.95 3.16 4.068(7) 161.4 . yes
C56 H56 Br5 0.95 3.10 3.794(7) 130.9 . yes
N6 H6 Br5 0.81(5) 2.44(5) 3.167(5) 151(4) . yes
C1 H1 Br5 0.95 3.16 4.068(7) 161.4 . yes
C56 H56 Br5 0.95 3.10 3.794(7) 130.9 . yes
N6 H6 Br5 0.81(5) 2.44(5) 3.167(5) 151(4) . yes

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2474270'
loop_
_audit_author_name
_audit_author_address
'M R Prathapachandra Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H24 Br2 N8 Ni O2, 0.146(C2 H3 N), H1.42 O0.71'
_chemical_formula_sum            'C36.29 H25.85 Br2 N8.15 Ni O2.71'
_chemical_formula_weight         837.90

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3827(2)
_cell_length_b                   13.1468(3)
_cell_length_c                   13.8220(3)
_cell_angle_alpha                71.199(2)
_cell_angle_beta                 80.710(2)
_cell_angle_gamma                68.420(2)
_cell_volume                     1658.86(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10328
_cell_measurement_theta_min      1.9700
_cell_measurement_theta_max      30.9590
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             841
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.044
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.437

_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26953
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         30.898
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10464
_reflns_number_gt                6550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+0.7384P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difrect
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8418
_refine_ls_number_parameters     493
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9652(3) 0.7150(2) 0.40960(18) 0.0218(5) Uani 1 1 d . . . . .
H1 H 0.939321 0.784562 0.426668 0.026 Uiso 1 1 calc R U . . .
C2 C 1.0981(3) 0.6385(2) 0.42871(19) 0.0232(5) Uani 1 1 d . . . . .
H2 H 1.161519 0.654880 0.458782 0.028 Uiso 1 1 calc R U . . .
C3 C 1.1367(3) 0.5376(2) 0.40302(18) 0.0228(5) Uani 1 1 d . . . . .
H3 H 1.226897 0.482840 0.416067 0.027 Uiso 1 1 calc R U . . .
C4 C 1.0422(3) 0.5175(2) 0.35812(18) 0.0212(5) Uani 1 1 d . . . . .
H4 H 1.067429 0.449355 0.338766 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9100(2) 0.5978(2) 0.34151(17) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.8007(2) 0.5827(2) 0.29737(17) 0.0167(5) Uani 1 1 d . . . . .
C7 C 0.8294(2) 0.4924(2) 0.24603(17) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.7677(3) 0.3518(2) 0.2159(2) 0.0311(6) Uani 1 1 d . . . . .
H8 H 0.709127 0.307255 0.229761 0.037 Uiso 1 1 calc R U . A 1
C9 C 0.8734(3) 0.3375(2) 0.1435(2) 0.0356(7) Uani 1 1 d . . . . .
H9 H 0.887546 0.284782 0.106025 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9592(3) 0.4007(2) 0.1256(2) 0.0359(7) Uani 1 1 d . . . . .
H10 H 1.034464 0.389737 0.076413 0.043 Uiso 1 1 calc R U . B 1
C11 C 0.9391(2) 0.4792(2) 0.17694(18) 0.0265(6) Uani 0.45(2) 1 d . . P C 1
H11 H 0.998991 0.522364 0.164828 0.032 Uiso 0.45(2) 1 calc R U P C 1
C11B C 0.7442(3) 0.4290(2) 0.26900(19) 0.0249(6) Uani 0.55(2) 1 d . . P C 2
H11B H 0.671103 0.438204 0.320038 0.030 Uiso 0.55(2) 1 calc R U P C 2
C12 C 0.4552(2) 0.7435(2) 0.27907(17) 0.0171(5) Uani 1 1 d . . . . .
C13 C 0.3289(2) 0.7523(2) 0.23426(17) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.3287(3) 0.6637(2) 0.19951(18) 0.0201(5) Uani 1 1 d . . . . .
H14 H 0.407591 0.596137 0.207991 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2146(3) 0.6733(2) 0.15277(19) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.214025 0.613151 0.129200 0.027 Uiso 1 1 calc R U . . .
C16 C 0.1016(3) 0.7729(2) 0.14136(18) 0.0225(5) Uani 1 1 d . . . . .
C17 C 0.0971(3) 0.8610(2) 0.1770(2) 0.0258(6) Uani 1 1 d . . . . .
H17 H 0.017071 0.927689 0.169558 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2116(3) 0.8501(2) 0.22388(19) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.210254 0.909718 0.249127 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6322(2) 0.9253(2) 0.12752(17) 0.0186(5) Uani 1 1 d . . . . .
H19 H 0.604716 0.868040 0.117721 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6399(3) 1.0161(2) 0.04374(18) 0.0228(5) Uani 1 1 d . . . . .
H20 H 0.617469 1.021209 -0.022019 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6808(3) 1.0988(2) 0.05764(18) 0.0224(5) Uani 1 1 d . . . . .
H21 H 0.688669 1.161102 0.001182 0.027 Uiso 1 1 calc R U . . .
C22 C 0.7103(3) 1.0902(2) 0.15453(18) 0.0202(5) Uani 1 1 d . . . . .
H22 H 0.739053 1.146241 0.165507 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6973(2) 0.99815(19) 0.23592(17) 0.0161(5) Uani 1 1 d . . . . .
C24 C 0.7136(2) 0.9857(2) 0.34390(17) 0.0174(5) Uani 1 1 d . . . . .
C25 C 0.7863(3) 1.0490(2) 0.37317(18) 0.0183(5) Uani 1 1 d . . . . .
C26 C 0.9796(3) 1.1001(2) 0.3449(2) 0.0282(6) Uani 1 1 d . . . . .
H26 H 1.064691 1.100997 0.307649 0.034 Uiso 1 1 calc R U . . .
C27 C 0.9398(3) 1.1504(2) 0.4237(2) 0.0332(7) Uani 1 1 d . . . . .
H27 H 0.996389 1.184743 0.439835 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8168(3) 1.1498(2) 0.4783(2) 0.0310(6) Uani 1 1 d . . . . .
H28 H 0.786959 1.184010 0.532698 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7375(3) 1.0987(2) 0.45283(19) 0.0242(5) Uani 1 1 d . . . . .
H29 H 0.651783 1.097547 0.488797 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6422(2) 0.7919(2) 0.55915(18) 0.0196(5) Uani 1 1 d . . . . .
C31 C 0.6368(2) 0.7617(2) 0.67287(18) 0.0198(5) Uani 1 1 d . . . . .
C32 C 0.6658(3) 0.8283(2) 0.72143(19) 0.0263(6) Uani 1 1 d . . . . .
H32 H 0.686698 0.894701 0.681692 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6645(3) 0.7983(3) 0.82684(19) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.685095 0.843531 0.859580 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6330(3) 0.7019(2) 0.88466(18) 0.0248(6) Uani 1 1 d . . . . .
C35 C 0.6008(3) 0.6362(2) 0.83846(19) 0.0280(6) Uani 1 1 d . . . . .
H35 H 0.577148 0.571317 0.878701 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6034(3) 0.6663(2) 0.73202(19) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.582243 0.621028 0.699616 0.031 Uiso 1 1 calc R U . . .
Br1 Br -0.05116(3) 0.78700(3) 0.07273(2) 0.03680(9) Uani 1 1 d . . . . .
Br2 Br 0.62993(3) 0.66294(3) 1.02939(2) 0.03302(8) Uani 1 1 d . . . . .
N1 N 0.8714(2) 0.69613(17) 0.36843(14) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.7442(3) 0.4290(2) 0.26900(19) 0.0249(6) Uani 0.45(2) 1 d . . P C 1
N2B N 0.9391(2) 0.4792(2) 0.17694(18) 0.0265(6) Uani 0.55(2) 1 d . . P C 2
N3 N 0.6785(2) 0.65729(16) 0.30424(14) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.5679(2) 0.65782(16) 0.26235(14) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.6617(2) 0.91509(16) 0.22149(14) 0.0162(4) Uani 1 1 d . . . . .
N6 N 0.9050(2) 1.05041(18) 0.31837(16) 0.0227(4) Uani 1 1 d . . . . .
N7 N 0.6660(2) 0.90920(16) 0.40831(14) 0.0172(4) Uani 1 1 d . . . . .
N8 N 0.6726(2) 0.88636(17) 0.51161(14) 0.0198(4) Uani 1 1 d . . . . .
Ni1 Ni 0.65226(3) 0.78790(2) 0.35734(2) 0.01516(8) Uani 1 1 d . . . . .
O1 O 0.44946(17) 0.81445(14) 0.32563(13) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.61966(18) 0.72773(14) 0.51573(12) 0.0208(4) Uani 1 1 d . . . . .
N9 N 0.514(5) 0.435(4) 0.432(3) 0.040(4) Uani 0.146(5) 1 d D U P D -1
C37 C 0.510(4) 0.479(2) 0.493(2) 0.049(4) Uani 0.146(5) 1 d D U P D -1
C38 C 0.511(4) 0.548(3) 0.566(3) 0.042(4) Uani 0.146(5) 1 d D U P D -1
H38A H 0.607225 0.535562 0.577249 0.063 Uiso 0.146(5) 1 calc R U P D -1
H38B H 0.463521 0.522506 0.631415 0.063 Uiso 0.146(5) 1 calc R U P D -1
H38C H 0.463509 0.629772 0.534678 0.063 Uiso 0.146(5) 1 calc R U P D -1
O3 O 0.5758(5) 0.3999(4) 0.4738(4) 0.0447(14) Uani 0.708(11) 1 d D U P D 3
H3A H 0.514(5) 0.373(6) 0.474(5) 0.08(2) Uiso 0.708(11) 1 d D . P D 3
H3B H 0.619(10) 0.406(10) 0.417(4) 0.07(4) Uiso 0.354(5) 1 d D . P D 3
H3C H 0.543(7) 0.448(5) 0.507(6) 0.9(6) Uiso 0.354(5) 1 d D . P D 3


_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
C1 N1 1.335(3) . ?
C1 C2 1.382(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.360(3) . ?
C5 C6 1.472(3) . ?
C6 N3 1.299(3) . ?
C6 C7 1.489(3) . ?
C7 N2B 1.360(3) . ?
C7 C11 1.360(3) . ?
C7 N2 1.363(3) . ?
C7 C11B 1.363(3) . ?
C8 C9 1.363(4) . ?
C8 N2 1.367(4) . ?
C8 C11B 1.367(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(5) . ?
C9 H9 0.9500 . ?
C10 N2B 1.369(4) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11B H11B 0.9500 . ?
C12 O1 1.273(3) . ?
C12 N4 1.343(3) . ?
C12 C13 1.490(3) . ?
C13 C18 1.394(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 Br1 1.899(2) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N5 1.336(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 N5 1.353(3) . ?
C23 C24 1.479(3) . ?
C24 N7 1.302(3) . ?
C24 C25 1.484(3) . ?
C25 N6 1.341(3) . ?
C25 C29 1.392(3) . ?
C26 N6 1.335(3) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 O2 1.282(3) . ?
C30 N8 1.330(3) . ?
C30 C31 1.489(3) . ?
C31 C36 1.389(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(4) . ?
C34 Br2 1.896(2) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 Ni1 2.152(2) . ?
N3 N4 1.364(3) . ?
N3 Ni1 1.9913(19) . ?
N5 Ni1 2.090(2) . ?
N7 N8 1.369(3) . ?
N7 Ni1 1.9958(19) . ?
Ni1 O2 2.0916(16) . ?
Ni1 O1 2.0991(17) . ?
N9 O3 0.83(5) . ?
N9 C37 1.152(17) . ?
C37 O3 1.11(2) . ?
C37 C38 1.562(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O3 H3A 0.84(2) . ?
O3 H3B 0.84(2) . ?
O3 H3C 0.84(2) . ?

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
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 123.6(2) . . ?
N3 C6 C5 114.1(2) . . ?
N3 C6 C7 123.2(2) . . ?
C5 C6 C7 122.7(2) . . ?
C11 C7 N2 123.6(2) . . ?
N2B C7 C11B 123.6(2) . . ?
N2B C7 C6 117.5(2) . . ?
C11 C7 C6 117.5(2) . . ?
N2 C7 C6 118.9(2) . . ?
C11B C7 C6 118.9(2) . . ?
C9 C8 N2 121.4(3) . . ?
C9 C8 C11B 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
N2 C8 H8 119.3 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2B C10 C9 121.7(3) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C7 C11 C10 116.9(3) . . ?
C7 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C7 C11B C8 117.5(2) . . ?
C7 C11B H11B 121.2 . . ?
C8 C11B H11B 121.2 . . ?
O1 C12 N4 126.7(2) . . ?
O1 C12 C13 120.3(2) . . ?
N4 C12 C13 113.0(2) . . ?
C18 C13 C14 119.4(2) . . ?
C18 C13 C12 120.4(2) . . ?
C14 C13 C12 120.1(2) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 122.6(2) . . ?
C17 C16 Br1 119.74(19) . . ?
C15 C16 Br1 117.67(19) . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
N5 C19 C20 122.7(2) . . ?
N5 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N5 C23 C22 121.5(2) . . ?
N5 C23 C24 114.7(2) . . ?
C22 C23 C24 123.7(2) . . ?
N7 C24 C23 113.0(2) . . ?
N7 C24 C25 124.6(2) . . ?
C23 C24 C25 122.3(2) . . ?
N6 C25 C29 123.3(2) . . ?
N6 C25 C24 114.0(2) . . ?
C29 C25 C24 122.7(2) . . ?
N6 C26 C27 123.5(3) . . ?
N6 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C25 118.4(3) . . ?
C28 C29 H29 120.8 . . ?
C25 C29 H29 120.8 . . ?
O2 C30 N8 125.9(2) . . ?
O2 C30 C31 119.7(2) . . ?
N8 C30 C31 114.4(2) . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 C30 120.4(2) . . ?
C32 C31 C30 120.5(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 Br2 120.0(2) . . ?
C33 C34 Br2 119.1(2) . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 120.6(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Ni1 128.91(16) . . ?
C5 N1 Ni1 112.26(15) . . ?
C7 N2 C8 117.5(2) . . ?
C7 N2B C10 116.9(3) . . ?
C6 N3 N4 120.90(19) . . ?
C6 N3 Ni1 120.94(16) . . ?
N4 N3 Ni1 117.54(14) . . ?
C12 N4 N3 109.00(18) . . ?
C19 N5 C23 118.7(2) . . ?
C19 N5 Ni1 128.57(16) . . ?
C23 N5 Ni1 112.72(14) . . ?
C26 N6 C25 117.0(2) . . ?
C24 N7 N8 120.9(2) . . ?
C24 N7 Ni1 117.41(15) . . ?
N8 N7 Ni1 117.65(15) . . ?
C30 N8 N7 109.00(19) . . ?
N3 Ni1 N7 168.89(8) . . ?
N3 Ni1 N5 101.24(7) . . ?
N7 Ni1 N5 77.75(7) . . ?
N3 Ni1 O2 105.23(7) . . ?
N7 Ni1 O2 76.84(7) . . ?
N5 Ni1 O2 153.37(7) . . ?
N3 Ni1 O1 77.51(7) . . ?
N7 Ni1 O1 113.41(7) . . ?
N5 Ni1 O1 88.67(7) . . ?
O2 Ni1 O1 94.13(7) . . ?
N3 Ni1 N1 77.07(8) . . ?
N7 Ni1 N1 92.04(8) . . ?
N5 Ni1 N1 97.68(7) . . ?
O2 Ni1 N1 91.10(7) . . ?
O1 Ni1 N1 154.54(7) . . ?
C12 O1 Ni1 108.21(15) . . ?
C30 O2 Ni1 109.29(15) . . ?
O3 N9 C37 66(2) . . ?
O3 C37 N9 43(2) . . ?
O3 C37 C38 138(3) . . ?
N9 C37 C38 174(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 O3 C37 71(2) . . ?
N9 O3 H3A 60(5) . . ?
C37 O3 H3A 99(5) . . ?
N9 O3 H3B 77(8) . . ?
C37 O3 H3B 118(8) . . ?
H3A O3 H3B 108(3) . . ?
N9 O3 H3C 92(4) . . ?
C37 O3 H3C 21(5) . . ?
H3A O3 H3C 108(4) . . ?
H3B O3 H3C 129(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 N1 0.1(4) . . . . ?
C3 C4 C5 C6 -177.9(2) . . . . ?
N1 C5 C6 N3 -9.4(3) . . . . ?
C4 C5 C6 N3 168.7(2) . . . . ?
N1 C5 C6 C7 168.4(2) . . . . ?
C4 C5 C6 C7 -13.4(4) . . . . ?
N3 C6 C7 N2B 131.1(3) . . . . ?
C5 C6 C7 N2B -46.5(3) . . . . ?
N3 C6 C7 C11 131.1(3) . . . . ?
C5 C6 C7 C11 -46.5(3) . . . . ?
N3 C6 C7 N2 -47.8(3) . . . . ?
C5 C6 C7 N2 134.5(2) . . . . ?
N3 C6 C7 C11B -47.8(3) . . . . ?
C5 C6 C7 C11B 134.5(2) . . . . ?
N2 C8 C9 C10 1.4(5) . . . . ?
C11B C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 N2B -1.5(5) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
N2 C7 C11 C10 2.8(4) . . . . ?
C6 C7 C11 C10 -176.1(2) . . . . ?
C9 C10 C11 C7 -0.5(4) . . . . ?
N2B C7 C11B C8 -3.0(4) . . . . ?
C6 C7 C11B C8 175.9(2) . . . . ?
C9 C8 C11B C7 0.8(4) . . . . ?
O1 C12 C13 C18 13.2(3) . . . . ?
N4 C12 C13 C18 -165.5(2) . . . . ?
O1 C12 C13 C14 -168.6(2) . . . . ?
N4 C12 C13 C14 12.7(3) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
C12 C13 C14 C15 -176.6(2) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C14 C15 C16 Br1 177.76(19) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
Br1 C16 C17 C18 -177.95(19) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 -1.8(4) . . . . ?
C12 C13 C18 C17 176.4(2) . . . . ?
N5 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 N5 2.5(4) . . . . ?
C21 C22 C23 C24 -174.2(2) . . . . ?
N5 C23 C24 N7 -12.1(3) . . . . ?
C22 C23 C24 N7 164.9(2) . . . . ?
N5 C23 C24 C25 163.8(2) . . . . ?
C22 C23 C24 C25 -19.2(4) . . . . ?
N7 C24 C25 N6 131.5(2) . . . . ?
C23 C24 C25 N6 -43.9(3) . . . . ?
N7 C24 C25 C29 -46.3(4) . . . . ?
C23 C24 C25 C29 138.3(2) . . . . ?
N6 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C25 0.5(4) . . . . ?
N6 C25 C29 C28 -1.5(4) . . . . ?
C24 C25 C29 C28 176.1(2) . . . . ?
O2 C30 C31 C36 -1.9(4) . . . . ?
N8 C30 C31 C36 178.7(2) . . . . ?
O2 C30 C31 C32 177.7(2) . . . . ?
N8 C30 C31 C32 -1.7(3) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
C30 C31 C32 C33 -178.2(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C32 C33 C34 Br2 -179.4(2) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
Br2 C34 C35 C36 179.9(2) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
C30 C31 C36 C35 178.7(2) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C2 C1 N1 C5 -1.8(4) . . . . ?
C2 C1 N1 Ni1 167.97(18) . . . . ?
C4 C5 N1 C1 1.4(3) . . . . ?
C6 C5 N1 C1 179.6(2) . . . . ?
C4 C5 N1 Ni1 -170.00(18) . . . . ?
C6 C5 N1 Ni1 8.2(2) . . . . ?
C11 C7 N2 C8 -3.0(4) . . . . ?
C6 C7 N2 C8 175.9(2) . . . . ?
C9 C8 N2 C7 0.8(4) . . . . ?
C11B C7 N2B C10 2.8(4) . . . . ?
C6 C7 N2B C10 -176.1(2) . . . . ?
C9 C10 N2B C7 -0.5(4) . . . . ?
C5 C6 N3 N4 176.76(19) . . . . ?
C7 C6 N3 N4 -1.1(3) . . . . ?
C5 C6 N3 Ni1 6.0(3) . . . . ?
C7 C6 N3 Ni1 -171.82(17) . . . . ?
O1 C12 N4 N3 0.4(3) . . . . ?
C13 C12 N4 N3 178.98(18) . . . . ?
C6 N3 N4 C12 -179.3(2) . . . . ?
Ni1 N3 N4 C12 -8.2(2) . . . . ?
C20 C19 N5 C23 1.7(3) . . . . ?
C20 C19 N5 Ni1 178.51(18) . . . . ?
C22 C23 N5 C19 -3.2(3) . . . . ?
C24 C23 N5 C19 173.8(2) . . . . ?
C22 C23 N5 Ni1 179.47(18) . . . . ?
C24 C23 N5 Ni1 -3.5(2) . . . . ?
C27 C26 N6 C25 -0.9(4) . . . . ?
C29 C25 N6 C26 1.7(4) . . . . ?
C24 C25 N6 C26 -176.1(2) . . . . ?
C23 C24 N7 N8 180.0(2) . . . . ?
C25 C24 N7 N8 4.2(3) . . . . ?
C23 C24 N7 Ni1 23.1(3) . . . . ?
C25 C24 N7 Ni1 -152.69(19) . . . . ?
O2 C30 N8 N7 4.4(3) . . . . ?
C31 C30 N8 N7 -176.21(19) . . . . ?
C24 N7 N8 C30 -168.4(2) . . . . ?
Ni1 N7 N8 C30 -11.5(2) . . . . ?
N4 C12 O1 Ni1 6.8(3) . . . . ?
C13 C12 O1 Ni1 -171.75(17) . . . . ?
N8 C30 O2 Ni1 4.1(3) . . . . ?
C31 C30 O2 Ni1 -175.22(17) . . . . ?
C38 C37 O3 N9 -171(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 N2B^b 0.95 2.64 3.122(3) 112.3 . yes
C9 H9 Br1 0.95 2.97 3.764(3) 141.4 2_665 yes
C38^a H38B^a N4 0.98 2.46 3.24(5) 136.4 2_666 yes
O3^c H3A^c O2 0.84(2) 2.20(2) 3.035(5) 170(7) 2_666 yes
O3^c H3B^c N2^a 0.84(2) 2.23(2) 3.067(5) 175(7) . yes
O3^c H3C^c O3^c 0.84(2) 2.00(2) 2.783(7) 155(6) 2_666 yes

_refine_diff_density_max         1.062
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2418940'
loop_
_audit_author_name
_audit_author_address
'M R Prathapachandra Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2025-01-22 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H27 Br2 N6 Ni O2, Cl'
_chemical_formula_sum            'C38 H27 Br2 Cl N6 Ni O2'
_chemical_formula_weight         853.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7229(6)
_cell_length_b                   21.9885(11)
_cell_length_c                   14.3111(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.770(2)
_cell_angle_gamma                90
_cell_volume                     3550.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      33.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.916
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133465
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7294
_reflns_number_gt                5824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+11.6784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7271
_refine_ls_number_parameters     455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8813(5) 0.3496(2) 0.4554(4) 0.0493(12) Uani 1 1 d . . . . .
H1 H 0.880638 0.391303 0.465777 0.059 Uiso 1 1 calc R U . . .
C2 C 0.9761(5) 0.3246(3) 0.4302(4) 0.0583(15) Uani 1 1 d . . . . .
H2 H 1.038827 0.348785 0.424287 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9762(5) 0.2636(3) 0.4141(5) 0.0629(16) Uani 1 1 d . . . . .
H3 H 1.038733 0.245615 0.395918 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8832(5) 0.2287(3) 0.4250(4) 0.0527(13) Uani 1 1 d . . . . .
H4 H 0.883238 0.186913 0.415504 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7896(4) 0.2561(2) 0.4502(3) 0.0371(10) Uani 1 1 d . . . . .
C6 C 0.6885(4) 0.2227(2) 0.4692(3) 0.0350(10) Uani 1 1 d . . . . .
C7 C 0.6763(4) 0.1557(2) 0.4557(3) 0.0384(10) Uani 1 1 d . . . . .
C8 C 0.6796(5) 0.1289(3) 0.3695(4) 0.0541(14) Uani 1 1 d . . . . .
H8 H 0.687905 0.153113 0.318549 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6708(6) 0.0667(3) 0.3575(6) 0.0735(19) Uani 1 1 d . . . . .
H9 H 0.674236 0.049510 0.298957 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6572(7) 0.0308(3) 0.4295(7) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.650961 -0.011113 0.420987 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6526(7) 0.0563(3) 0.5153(6) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.643281 0.031424 0.565294 0.103 Uiso 1 1 calc R U . . .
C12 C 0.6615(6) 0.1187(2) 0.5293(4) 0.0608(15) Uani 1 1 d . . . . .
H12 H 0.657584 0.135529 0.587972 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4644(4) 0.28284(19) 0.5530(3) 0.0326(9) Uani 1 1 d . . . . .
C14 C 0.3604(4) 0.2679(2) 0.5898(3) 0.0341(10) Uani 1 1 d . . . . .
C15 C 0.3414(4) 0.2100(2) 0.6216(4) 0.0410(11) Uani 1 1 d . . . . .
H15 H 0.393268 0.178737 0.617343 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2475(4) 0.1980(2) 0.6591(3) 0.0445(12) Uani 1 1 d . . . . .
H16 H 0.236706 0.159359 0.681664 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1693(4) 0.2446(2) 0.6627(3) 0.0432(11) Uani 1 1 d . . . . .
C18 C 0.1847(4) 0.3023(2) 0.6308(4) 0.0469(12) Uani 1 1 d . . . . .
H18 H 0.131295 0.333103 0.633451 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2804(4) 0.3137(2) 0.5950(4) 0.0408(11) Uani 1 1 d . . . . .
H19 H 0.291703 0.352625 0.573965 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7592(4) 0.2961(2) 0.7223(4) 0.0437(11) Uani 1 1 d . . . . .
H20 H 0.731442 0.258269 0.697077 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8146(5) 0.3005(2) 0.8198(4) 0.0505(13) Uani 1 1 d . . . . .
H21 H 0.824930 0.266187 0.859230 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8544(5) 0.3559(2) 0.8578(4) 0.0494(13) Uani 1 1 d . . . . .
H22 H 0.892761 0.359882 0.923553 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8367(4) 0.4064(2) 0.7972(3) 0.0439(11) Uani 1 1 d . . . . .
H23 H 0.861451 0.444691 0.822226 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7818(4) 0.39898(19) 0.6988(3) 0.0329(9) Uani 1 1 d . . . . .
C25 C 0.7572(4) 0.44976(19) 0.6278(3) 0.0331(9) Uani 1 1 d . . . . .
C26 C 0.7948(4) 0.51246(19) 0.6573(3) 0.0346(10) Uani 1 1 d . . . . .
C27 C 0.9123(5) 0.5261(2) 0.7037(4) 0.0469(12) Uani 1 1 d . . . . .
H27 H 0.969718 0.495893 0.712944 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9439(6) 0.5842(3) 0.7360(4) 0.0579(15) Uani 1 1 d . . . . .
H28 H 1.022652 0.592854 0.767611 0.069 Uiso 1 1 calc R U . . .
C29 C 0.8608(6) 0.6297(2) 0.7222(4) 0.0592(15) Uani 1 1 d . . . . .
H29 H 0.882803 0.668583 0.745712 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7454(6) 0.6176(2) 0.6739(4) 0.0573(15) Uani 1 1 d . . . . .
H30 H 0.689314 0.648582 0.662831 0.069 Uiso 1 1 calc R U . . .
C31 C 0.7120(5) 0.5592(2) 0.6415(4) 0.0457(12) Uani 1 1 d . . . . .
H31 H 0.633318 0.551162 0.608899 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5972(4) 0.44517(19) 0.3858(3) 0.0349(10) Uani 1 1 d . . . . .
C33 C 0.5509(4) 0.4844(2) 0.2995(3) 0.0377(10) Uani 1 1 d . . . . .
C34 C 0.5093(5) 0.4582(2) 0.2087(4) 0.0483(13) Uani 1 1 d . . . . .
H34 H 0.513318 0.416260 0.202091 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4618(5) 0.4935(2) 0.1277(4) 0.0530(14) Uani 1 1 d . . . . .
H35 H 0.435422 0.475917 0.066485 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4544(4) 0.5558(2) 0.1395(3) 0.0431(11) Uani 1 1 d . . . . .
C37 C 0.4928(5) 0.5824(2) 0.2284(4) 0.0520(13) Uani 1 1 d . . . . .
H37 H 0.486863 0.624292 0.234768 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5407(5) 0.5468(2) 0.3091(4) 0.0469(12) Uani 1 1 d . . . . .
H38 H 0.566259 0.564718 0.370109 0.056 Uiso 1 1 calc R U . . .
Br2 Br 0.38533(6) 0.60454(3) 0.02881(4) 0.06143(18) Uani 1 1 d . . . . .
Br1 Br 0.03721(6) 0.22851(3) 0.71088(5) 0.0721(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8788(2) 0.53582(11) 0.4332(2) 0.1127(7) Uani 1 1 d . . . . .
N1 N 0.7902(3) 0.31663(17) 0.4657(3) 0.0379(9) Uani 1 1 d . . . . .
N2 N 0.6169(3) 0.25745(16) 0.4999(3) 0.0327(8) Uani 1 1 d . . . . .
N3 N 0.5210(3) 0.23538(16) 0.5277(3) 0.0341(8) Uani 1 1 d . . . . .
N4 N 0.7433(3) 0.34358(16) 0.6622(3) 0.0359(8) Uani 1 1 d . . . . .
N5 N 0.6941(3) 0.43330(16) 0.5429(3) 0.0330(8) Uani 1 1 d . . . . .
N6 N 0.6619(4) 0.47315(17) 0.4664(3) 0.0375(9) Uani 1 1 d D . . . .
O2 O 0.5700(3) 0.38984(14) 0.3820(2) 0.0416(8) Uani 1 1 d . . . . .
O1 O 0.4913(3) 0.33848(13) 0.5498(2) 0.0391(7) Uani 1 1 d . . . . .
Ni1 Ni 0.64992(5) 0.34597(2) 0.51546(4) 0.03289(14) Uani 1 1 d . . . . .
H6 H 0.715(5) 0.500(3) 0.462(5) 0.10(3) Uiso 1 1 d 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
C1 N1 1.330(6) . ?
C1 C2 1.374(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(6) . ?
C5 C6 1.481(6) . ?
C6 N2 1.297(6) . ?
C6 C7 1.488(6) . ?
C7 C8 1.377(7) . ?
C7 C12 1.378(7) . ?
C8 C9 1.378(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.342(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.268(5) . ?
C13 N3 1.339(5) . ?
C13 C14 1.490(6) . ?
C14 C15 1.390(6) . ?
C14 C19 1.391(6) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(7) . ?
C17 Br1 1.892(5) . ?
C18 C19 1.376(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N4 1.334(6) . ?
C20 C21 1.372(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(6) . ?
C23 H23 0.9300 . ?
C24 N4 1.354(5) . ?
C24 C25 1.484(6) . ?
C25 N5 1.291(5) . ?
C25 C26 1.474(6) . ?
C26 C27 1.389(7) . ?
C26 C31 1.390(7) . ?
C27 C28 1.375(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O2 1.255(5) . ?
C32 N6 1.345(6) . ?
C32 C33 1.483(6) . ?
C33 C34 1.385(7) . ?
C33 C38 1.386(6) . ?
C34 C35 1.380(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.361(7) . ?
C36 Br2 1.902(5) . ?
C37 C38 1.383(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Ni1 2.065(4) . ?
N2 N3 1.378(5) . ?
N2 Ni1 1.985(4) . ?
N4 Ni1 2.088(4) . ?
N5 N6 1.373(5) . ?
N5 Ni1 2.000(4) . ?
N6 H6 0.877(10) . ?
O2 Ni1 2.117(3) . ?
O1 Ni1 2.055(3) . ?

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
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.2(5) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 124.3(4) . . ?
N2 C6 C5 113.2(4) . . ?
N2 C6 C7 125.4(4) . . ?
C5 C6 C7 121.4(4) . . ?
C8 C7 C12 118.2(5) . . ?
C8 C7 C6 121.0(5) . . ?
C12 C7 C6 120.8(4) . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 121.1(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.6(6) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O1 C13 N3 126.6(4) . . ?
O1 C13 C14 117.4(4) . . ?
N3 C13 C14 116.0(4) . . ?
C15 C14 C19 118.4(4) . . ?
C15 C14 C13 122.4(4) . . ?
C19 C14 C13 119.2(4) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 Br1 119.1(4) . . ?
C16 C17 Br1 119.4(4) . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C14 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
N4 C20 C21 123.1(5) . . ?
N4 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N4 C24 C23 120.8(4) . . ?
N4 C24 C25 115.4(4) . . ?
C23 C24 C25 123.8(4) . . ?
N5 C25 C26 125.6(4) . . ?
N5 C25 C24 112.8(4) . . ?
C26 C25 C24 121.4(4) . . ?
C27 C26 C31 118.4(4) . . ?
C27 C26 C25 121.3(4) . . ?
C31 C26 C25 120.2(4) . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
O2 C32 N6 123.9(4) . . ?
O2 C32 C33 119.8(4) . . ?
N6 C32 C33 116.2(4) . . ?
C34 C33 C38 119.1(4) . . ?
C34 C33 C32 119.7(4) . . ?
C38 C33 C32 121.0(4) . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 118.5(5) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 Br2 119.6(4) . . ?
C35 C36 Br2 118.8(4) . . ?
C36 C37 C38 119.6(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 120.3(5) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C1 N1 C5 119.2(4) . . ?
C1 N1 Ni1 127.3(3) . . ?
C5 N1 Ni1 113.3(3) . . ?
C6 N2 N3 122.9(4) . . ?
C6 N2 Ni1 119.4(3) . . ?
N3 N2 Ni1 117.5(3) . . ?
C13 N3 N2 107.9(3) . . ?
C20 N4 C24 118.7(4) . . ?
C20 N4 Ni1 127.7(3) . . ?
C24 N4 Ni1 113.3(3) . . ?
C25 N5 N6 122.3(4) . . ?
C25 N5 Ni1 120.4(3) . . ?
N6 N5 Ni1 117.1(3) . . ?
C32 N6 N5 111.2(4) . . ?
C32 N6 H6 120(5) . . ?
N5 N6 H6 116(5) . . ?
C32 O2 Ni1 110.9(3) . . ?
C13 O1 Ni1 109.7(3) . . ?
N2 Ni1 N5 174.63(15) . . ?
N2 Ni1 O1 77.69(13) . . ?
N5 Ni1 O1 103.46(14) . . ?
N2 Ni1 N1 78.71(15) . . ?
N5 Ni1 N1 100.36(15) . . ?
O1 Ni1 N1 156.15(14) . . ?
N2 Ni1 N4 96.94(14) . . ?
N5 Ni1 N4 77.84(14) . . ?
O1 Ni1 N4 91.07(14) . . ?
N1 Ni1 N4 95.15(15) . . ?
N2 Ni1 O2 108.71(13) . . ?
N5 Ni1 O2 76.56(13) . . ?
O1 Ni1 O2 92.57(13) . . ?
N1 Ni1 O2 91.72(14) . . ?
N4 Ni1 O2 154.29(13) . . ?

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
N1 C1 C2 C3 0.7(9) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C3 C4 C5 N1 -1.1(8) . . . . ?
C3 C4 C5 C6 -176.4(5) . . . . ?
N1 C5 C6 N2 -1.3(6) . . . . ?
C4 C5 C6 N2 174.2(5) . . . . ?
N1 C5 C6 C7 -179.7(4) . . . . ?
C4 C5 C6 C7 -4.2(7) . . . . ?
N2 C6 C7 C8 128.6(5) . . . . ?
C5 C6 C7 C8 -53.2(6) . . . . ?
N2 C6 C7 C12 -51.4(7) . . . . ?
C5 C6 C7 C12 126.8(5) . . . . ?
C12 C7 C8 C9 -1.3(8) . . . . ?
C6 C7 C8 C9 178.7(5) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
C9 C10 C11 C12 0.1(12) . . . . ?
C8 C7 C12 C11 1.1(9) . . . . ?
C6 C7 C12 C11 -178.8(6) . . . . ?
C10 C11 C12 C7 -0.5(11) . . . . ?
O1 C13 C14 C15 -162.0(4) . . . . ?
N3 C13 C14 C15 17.2(6) . . . . ?
O1 C13 C14 C19 16.4(6) . . . . ?
N3 C13 C14 C19 -164.4(4) . . . . ?
C19 C14 C15 C16 -1.3(7) . . . . ?
C13 C14 C15 C16 177.2(4) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C15 C16 C17 Br1 178.3(4) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
Br1 C17 C18 C19 -179.4(4) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
C15 C14 C19 C18 0.1(7) . . . . ?
C13 C14 C19 C18 -178.3(4) . . . . ?
N4 C20 C21 C22 0.8(8) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C23 C24 N4 1.4(7) . . . . ?
C22 C23 C24 C25 179.3(5) . . . . ?
N4 C24 C25 N5 5.2(6) . . . . ?
C23 C24 C25 N5 -172.8(4) . . . . ?
N4 C24 C25 C26 -179.5(4) . . . . ?
C23 C24 C25 C26 2.5(7) . . . . ?
N5 C25 C26 C27 -130.2(5) . . . . ?
C24 C25 C26 C27 55.1(6) . . . . ?
N5 C25 C26 C31 51.7(7) . . . . ?
C24 C25 C26 C31 -123.0(5) . . . . ?
C31 C26 C27 C28 2.3(8) . . . . ?
C25 C26 C27 C28 -175.9(5) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 1.9(9) . . . . ?
C29 C30 C31 C26 -0.2(8) . . . . ?
C27 C26 C31 C30 -1.9(7) . . . . ?
C25 C26 C31 C30 176.3(5) . . . . ?
O2 C32 C33 C34 -19.4(7) . . . . ?
N6 C32 C33 C34 164.3(5) . . . . ?
O2 C32 C33 C38 155.9(5) . . . . ?
N6 C32 C33 C38 -20.4(7) . . . . ?
C38 C33 C34 C35 2.2(8) . . . . ?
C32 C33 C34 C35 177.7(5) . . . . ?
C33 C34 C35 C36 -1.4(9) . . . . ?
C34 C35 C36 C37 0.2(9) . . . . ?
C34 C35 C36 Br2 -178.4(4) . . . . ?
C35 C36 C37 C38 0.1(9) . . . . ?
Br2 C36 C37 C38 178.7(4) . . . . ?
C36 C37 C38 C33 0.8(9) . . . . ?
C34 C33 C38 C37 -1.9(8) . . . . ?
C32 C33 C38 C37 -177.3(5) . . . . ?
C2 C1 N1 C5 -0.5(8) . . . . ?
C2 C1 N1 Ni1 173.7(4) . . . . ?
C4 C5 N1 C1 0.7(7) . . . . ?
C6 C5 N1 C1 176.4(4) . . . . ?
C4 C5 N1 Ni1 -174.3(4) . . . . ?
C6 C5 N1 Ni1 1.4(5) . . . . ?
C5 C6 N2 N3 -175.9(4) . . . . ?
C7 C6 N2 N3 2.4(7) . . . . ?
C5 C6 N2 Ni1 0.5(5) . . . . ?
C7 C6 N2 Ni1 178.9(3) . . . . ?
O1 C13 N3 N2 1.8(6) . . . . ?
C14 C13 N3 N2 -177.3(3) . . . . ?
C6 N2 N3 C13 -178.5(4) . . . . ?
Ni1 N2 N3 C13 5.0(4) . . . . ?
C21 C20 N4 C24 -1.1(7) . . . . ?
C21 C20 N4 Ni1 -174.8(4) . . . . ?
C23 C24 N4 C20 0.0(7) . . . . ?
C25 C24 N4 C20 -178.1(4) . . . . ?
C23 C24 N4 Ni1 174.5(4) . . . . ?
C25 C24 N4 Ni1 -3.5(5) . . . . ?
C26 C25 N5 N6 5.3(7) . . . . ?
C24 C25 N5 N6 -179.6(4) . . . . ?
C26 C25 N5 Ni1 -179.5(3) . . . . ?
C24 C25 N5 Ni1 -4.5(5) . . . . ?
O2 C32 N6 N5 0.3(6) . . . . ?
C33 C32 N6 N5 176.4(4) . . . . ?
C25 N5 N6 C32 179.6(4) . . . . ?
Ni1 N5 N6 C32 4.3(5) . . . . ?
N6 C32 O2 Ni1 -4.3(6) . . . . ?
C33 C32 O2 Ni1 179.7(3) . . . . ?
N3 C13 O1 Ni1 -7.1(5) . . . . ?
C14 C13 O1 Ni1 172.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 Cl1 0.877(10) 2.21(3) 3.041(5) 157(7) . yes
N6 H6 Cl1 0.877(10) 2.21(3) 3.041(5) 157(7) . yes

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2418938'
loop_
_audit_author_name
_audit_author_address
'M R Prathapachandra Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2025-01-22 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 Br2 N6 Ni O2'
_chemical_formula_sum            'C38 H26 Br2 N6 Ni O2'
_chemical_formula_weight         817.18

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3969(7)
_cell_length_b                   22.1306(16)
_cell_length_c                   14.8113(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.593(2)
_cell_angle_gamma                90
_cell_volume                     3298.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      33.14

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.057
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61448
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6040
_reflns_number_gt                5212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+5.3896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6040
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5817(3) 0.44626(12) 0.43950(19) 0.0213(6) Uani 1 1 d . . . . .
H1 H 0.512173 0.437272 0.468490 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5721(3) 0.49878(13) 0.38630(19) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.497275 0.524748 0.378157 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6747(3) 0.51185(12) 0.34583(19) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.673259 0.548120 0.311273 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7797(3) 0.47191(12) 0.35579(18) 0.0199(5) Uani 1 1 d . . . . .
H4 H 0.849756 0.480020 0.326942 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7816(2) 0.41959(11) 0.40865(17) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.8850(2) 0.37226(12) 0.41982(17) 0.0165(5) Uani 1 1 d . . . . .
C7 C 1.0039(3) 0.37970(12) 0.38197(18) 0.0187(5) Uani 1 1 d . . . . .
C8 C 1.0918(3) 0.42695(13) 0.41349(19) 0.0229(6) Uani 1 1 d . . . . .
H8 H 1.072526 0.455899 0.455587 0.028 Uiso 1 1 calc R U . . .
C9 C 1.2079(3) 0.43202(15) 0.3836(2) 0.0310(7) Uani 1 1 d . . . . .
H9 H 1.268409 0.464011 0.406188 0.037 Uiso 1 1 calc R U . . .
C10 C 1.2356(3) 0.39074(15) 0.3213(2) 0.0336(7) Uani 1 1 d . . . . .
H10 H 1.314994 0.394325 0.301068 0.040 Uiso 1 1 calc R U . . .
C11 C 1.1476(3) 0.34408(14) 0.2882(2) 0.0327(7) Uani 1 1 d . . . . .
H11 H 1.165983 0.316014 0.244578 0.039 Uiso 1 1 calc R U . . .
C12 C 1.0324(3) 0.33829(13) 0.3188(2) 0.0259(6) Uani 1 1 d . . . . .
H12 H 0.972707 0.305957 0.296572 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9103(2) 0.24170(11) 0.54730(17) 0.0156(5) Uani 1 1 d . . . . .
C14 C 0.9838(3) 0.18359(12) 0.56835(18) 0.0180(5) Uani 1 1 d . . . . .
C15 C 1.0676(3) 0.16299(12) 0.51544(18) 0.0193(5) Uani 1 1 d . . . . .
H15 H 1.086554 0.188199 0.468486 0.023 Uiso 1 1 calc R U . . .
C16 C 1.1243(3) 0.10565(12) 0.53061(19) 0.0219(6) Uani 1 1 d . . . . .
H16 H 1.181134 0.091368 0.494133 0.026 Uiso 1 1 calc R U . . .
C17 C 1.0961(3) 0.07001(12) 0.59965(19) 0.0214(6) Uani 1 1 d . . . . .
C18 C 1.0185(3) 0.09064(13) 0.6563(2) 0.0257(6) Uani 1 1 d . . . . .
H18 H 1.004087 0.066192 0.705516 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9620(3) 0.14763(13) 0.6402(2) 0.0264(6) Uani 1 1 d . . . . .
H19 H 0.907998 0.162250 0.678441 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5379(3) 0.25763(12) 0.37942(19) 0.0228(6) Uani 1 1 d . . . . .
H20 H 0.605044 0.261474 0.346568 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4259(3) 0.22334(13) 0.3398(2) 0.0250(6) Uani 1 1 d . . . . .
H21 H 0.414437 0.205641 0.279830 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3321(3) 0.21578(13) 0.3900(2) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.256249 0.191206 0.365966 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3486(3) 0.24414(12) 0.47562(19) 0.0221(6) Uani 1 1 d . . . . .
H23 H 0.285020 0.238813 0.511081 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4597(2) 0.28051(11) 0.50897(17) 0.0158(5) Uani 1 1 d . . . . .
C25 C 0.4834(2) 0.31634(11) 0.59695(18) 0.0153(5) Uani 1 1 d . . . . .
C26 C 0.3803(2) 0.32416(11) 0.64958(18) 0.0160(5) Uani 1 1 d . . . . .
C27 C 0.2494(3) 0.33775(12) 0.60319(19) 0.0195(5) Uani 1 1 d . . . . .
H27 H 0.224498 0.338988 0.536945 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1549(3) 0.34951(12) 0.6525(2) 0.0228(6) Uani 1 1 d . . . . .
H28 H 0.066383 0.359404 0.620203 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1904(3) 0.34675(12) 0.7491(2) 0.0233(6) Uani 1 1 d . . . . .
H29 H 0.126373 0.355293 0.783194 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3191(3) 0.33154(13) 0.7960(2) 0.0238(6) Uani 1 1 d . . . . .
H30 H 0.342373 0.328483 0.862083 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4140(3) 0.32078(12) 0.74724(19) 0.0197(5) Uani 1 1 d . . . . .
H31 H 0.502448 0.311049 0.780055 0.024 Uiso 1 1 calc R U . . .
C32 C 0.7602(2) 0.40063(11) 0.69773(17) 0.0155(5) Uani 1 1 d . . . . .
C33 C 0.8109(2) 0.44705(11) 0.77126(18) 0.0170(5) Uani 1 1 d . . . . .
C34 C 0.7316(3) 0.46908(13) 0.82718(19) 0.0224(6) Uani 1 1 d . . . . .
H34 H 0.646089 0.452190 0.822140 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7769(3) 0.51547(13) 0.8901(2) 0.0269(6) Uani 1 1 d . . . . .
H35 H 0.723460 0.530194 0.928700 0.032 Uiso 1 1 calc R U . . .
C36 C 0.9014(3) 0.54006(12) 0.8957(2) 0.0265(6) Uani 1 1 d . . . . .
C37 C 0.9821(3) 0.51866(13) 0.8424(2) 0.0269(6) Uani 1 1 d . . . . .
H37 H 1.067534 0.535722 0.847953 0.032 Uiso 1 1 calc R U . . .
C38 C 0.9370(3) 0.47181(12) 0.78049(19) 0.0219(6) Uani 1 1 d . . . . .
H38 H 0.992629 0.456359 0.743895 0.026 Uiso 1 1 calc R U . . .
Br1 Br 1.15473(3) -0.01187(2) 0.61134(2) 0.02744(9) Uani 1 1 d . . . . .
Br2 Br 0.95951(4) 0.60641(2) 0.97715(2) 0.04321(11) Uani 1 1 d . . . . .
N1 N 0.6833(2) 0.40820(10) 0.45161(15) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.8615(2) 0.32530(9) 0.46575(14) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.9449(2) 0.27628(9) 0.48184(15) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.5553(2) 0.28538(10) 0.46153(15) 0.0179(4) Uani 1 1 d . . . . .
N5 N 0.5999(2) 0.34164(9) 0.61870(14) 0.0144(4) Uani 1 1 d . . . . .
N6 N 0.6372(2) 0.38006(9) 0.69355(14) 0.0161(4) Uani 1 1 d . . . . .
Ni1 Ni 0.72320(3) 0.33170(2) 0.53697(2) 0.01456(9) Uani 1 1 d . . . . .
O1 O 0.82256(18) 0.25415(8) 0.59011(13) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.83342(17) 0.38529(8) 0.64460(12) 0.0192(4) 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
C1 N1 1.327(3) . ?
C1 C2 1.394(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.357(3) . ?
C5 C6 1.480(4) . ?
C6 N2 1.298(3) . ?
C6 C7 1.490(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O1 1.266(3) . ?
C13 N3 1.353(3) . ?
C13 C14 1.488(3) . ?
C14 C19 1.392(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 Br1 1.906(3) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N4 1.333(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 N4 1.358(3) . ?
C24 C25 1.492(4) . ?
C25 N5 1.299(3) . ?
C25 C26 1.486(3) . ?
C26 C27 1.394(4) . ?
C26 C31 1.402(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O2 1.271(3) . ?
C32 N6 1.344(3) . ?
C32 C33 1.493(4) . ?
C33 C38 1.396(4) . ?
C33 C34 1.395(4) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(4) . ?
C36 Br2 1.900(3) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1 Ni1 2.091(2) . ?
N2 N3 1.371(3) . ?
N2 Ni1 1.991(2) . ?
N4 Ni1 2.089(2) . ?
N5 N6 1.373(3) . ?
N5 Ni1 1.985(2) . ?
Ni1 O1 2.0548(18) . ?
Ni1 O2 2.0835(18) . ?

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
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.8(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 123.9(2) . . ?
N2 C6 C5 113.5(2) . . ?
N2 C6 C7 124.7(2) . . ?
C5 C6 C7 121.9(2) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 119.6(2) . . ?
C12 C7 C6 121.1(2) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
O1 C13 N3 126.2(2) . . ?
O1 C13 C14 118.7(2) . . ?
N3 C13 C14 115.1(2) . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 C13 118.7(2) . . ?
C15 C14 C13 121.9(2) . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 Br1 119.2(2) . . ?
C18 C17 Br1 118.8(2) . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 120.5(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C21 122.9(3) . . ?
N4 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N4 C24 C23 120.8(2) . . ?
N4 C24 C25 115.4(2) . . ?
C23 C24 C25 123.8(2) . . ?
N5 C25 C24 112.6(2) . . ?
N5 C25 C26 124.8(2) . . ?
C24 C25 C26 122.5(2) . . ?
C27 C26 C31 118.6(2) . . ?
C27 C26 C25 120.7(2) . . ?
C31 C26 C25 120.6(2) . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
O2 C32 N6 126.3(2) . . ?
O2 C32 C33 118.6(2) . . ?
N6 C32 C33 115.0(2) . . ?
C38 C33 C34 119.1(2) . . ?
C38 C33 C32 119.4(2) . . ?
C34 C33 C32 121.4(2) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 121.8(3) . . ?
C37 C36 Br2 119.3(2) . . ?
C35 C36 Br2 118.9(2) . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Ni1 128.72(19) . . ?
C5 N1 Ni1 112.07(16) . . ?
C6 N2 N3 122.0(2) . . ?
C6 N2 Ni1 118.47(17) . . ?
N3 N2 Ni1 118.25(15) . . ?
C13 N3 N2 107.6(2) . . ?
C20 N4 C24 119.1(2) . . ?
C20 N4 Ni1 128.06(18) . . ?
C24 N4 Ni1 112.58(16) . . ?
C25 N5 N6 121.6(2) . . ?
C25 N5 Ni1 120.39(17) . . ?
N6 N5 Ni1 117.78(15) . . ?
C32 N6 N5 108.6(2) . . ?
N5 Ni1 N2 174.06(8) . . ?
N5 Ni1 O1 101.46(8) . . ?
N2 Ni1 O1 77.47(8) . . ?
N5 Ni1 O2 77.62(8) . . ?
N2 Ni1 O2 96.57(8) . . ?
O1 Ni1 O2 93.21(7) . . ?
N5 Ni1 N4 78.42(8) . . ?
N2 Ni1 N4 107.44(8) . . ?
O1 Ni1 N4 93.83(8) . . ?
O2 Ni1 N4 155.92(8) . . ?
N5 Ni1 N1 102.63(8) . . ?
N2 Ni1 N1 78.30(8) . . ?
O1 Ni1 N1 155.77(8) . . ?
O2 Ni1 N1 89.36(8) . . ?
N4 Ni1 N1 93.56(9) . . ?
C13 O1 Ni1 110.25(15) . . ?
C32 O2 Ni1 109.04(15) . . ?

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
N1 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 N1 -1.3(4) . . . . ?
C3 C4 C5 C6 176.6(2) . . . . ?
N1 C5 C6 N2 3.2(3) . . . . ?
C4 C5 C6 N2 -174.8(2) . . . . ?
N1 C5 C6 C7 -176.1(2) . . . . ?
C4 C5 C6 C7 5.9(4) . . . . ?
N2 C6 C7 C8 -118.3(3) . . . . ?
C5 C6 C7 C8 60.9(3) . . . . ?
N2 C6 C7 C12 58.4(4) . . . . ?
C5 C6 C7 C12 -122.3(3) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C6 C7 C8 C9 175.6(2) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C6 C7 C12 C11 -176.4(3) . . . . ?
O1 C13 C14 C19 -5.7(4) . . . . ?
N3 C13 C14 C19 174.9(2) . . . . ?
O1 C13 C14 C15 170.9(2) . . . . ?
N3 C13 C14 C15 -8.6(4) . . . . ?
C19 C14 C15 C16 3.3(4) . . . . ?
C13 C14 C15 C16 -173.3(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -2.9(4) . . . . ?
C15 C16 C17 Br1 172.4(2) . . . . ?
C16 C17 C18 C19 3.3(4) . . . . ?
Br1 C17 C18 C19 -172.0(2) . . . . ?
C15 C14 C19 C18 -2.8(4) . . . . ?
C13 C14 C19 C18 173.8(3) . . . . ?
C17 C18 C19 C14 -0.4(5) . . . . ?
N4 C20 C21 C22 -2.9(4) . . . . ?
C20 C21 C22 C23 2.6(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 N4 -4.1(4) . . . . ?
C22 C23 C24 C25 175.9(2) . . . . ?
N4 C24 C25 N5 -6.8(3) . . . . ?
C23 C24 C25 N5 173.2(2) . . . . ?
N4 C24 C25 C26 170.1(2) . . . . ?
C23 C24 C25 C26 -9.9(4) . . . . ?
N5 C25 C26 C27 131.9(3) . . . . ?
C24 C25 C26 C27 -44.6(3) . . . . ?
N5 C25 C26 C31 -45.2(4) . . . . ?
C24 C25 C26 C31 138.4(3) . . . . ?
C31 C26 C27 C28 1.9(4) . . . . ?
C25 C26 C27 C28 -175.2(2) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 1.9(4) . . . . ?
C29 C30 C31 C26 -1.1(4) . . . . ?
C27 C26 C31 C30 -0.8(4) . . . . ?
C25 C26 C31 C30 176.3(2) . . . . ?
O2 C32 C33 C38 -0.7(4) . . . . ?
N6 C32 C33 C38 -179.2(2) . . . . ?
O2 C32 C33 C34 175.2(2) . . . . ?
N6 C32 C33 C34 -3.3(3) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
C32 C33 C34 C35 -175.0(2) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C34 C35 C36 Br2 176.8(2) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
Br2 C36 C37 C38 -177.5(2) . . . . ?
C36 C37 C38 C33 0.8(4) . . . . ?
C34 C33 C38 C37 -1.7(4) . . . . ?
C32 C33 C38 C37 174.3(2) . . . . ?
C2 C1 N1 C5 -1.7(4) . . . . ?
C2 C1 N1 Ni1 174.4(2) . . . . ?
C4 C5 N1 C1 2.9(4) . . . . ?
C6 C5 N1 C1 -175.2(2) . . . . ?
C4 C5 N1 Ni1 -173.82(19) . . . . ?
C6 C5 N1 Ni1 8.1(3) . . . . ?
C5 C6 N2 N3 178.9(2) . . . . ?
C7 C6 N2 N3 -1.8(4) . . . . ?
C5 C6 N2 Ni1 -14.1(3) . . . . ?
C7 C6 N2 Ni1 165.18(19) . . . . ?
O1 C13 N3 N2 -4.0(3) . . . . ?
C14 C13 N3 N2 175.4(2) . . . . ?
C6 N2 N3 C13 166.9(2) . . . . ?
Ni1 N2 N3 C13 -0.1(2) . . . . ?
C21 C20 N4 C24 -0.3(4) . . . . ?
C21 C20 N4 Ni1 173.8(2) . . . . ?
C23 C24 N4 C20 3.9(4) . . . . ?
C25 C24 N4 C20 -176.1(2) . . . . ?
C23 C24 N4 Ni1 -171.1(2) . . . . ?
C25 C24 N4 Ni1 8.9(3) . . . . ?
C24 C25 N5 N6 175.3(2) . . . . ?
C26 C25 N5 N6 -1.5(4) . . . . ?
C24 C25 N5 Ni1 1.0(3) . . . . ?
C26 C25 N5 Ni1 -175.74(18) . . . . ?
O2 C32 N6 N5 -3.1(3) . . . . ?
C33 C32 N6 N5 175.3(2) . . . . ?
C25 N5 N6 C32 -178.3(2) . . . . ?
Ni1 N5 N6 C32 -3.9(2) . . . . ?
N3 C13 O1 Ni1 5.8(3) . . . . ?
C14 C13 O1 Ni1 -173.57(18) . . . . ?
N6 C32 O2 Ni1 7.8(3) . . . . ?
C33 C32 O2 Ni1 -170.50(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 N6 0.95 2.60 3.468(3) 151.6 3_666 yes
C35 H35 Br1 0.95 2.99 3.803(3) 143.8 4_566 yes
C37 H37 Br1 0.95 2.99 3.726(3) 135.4 2_756 yes

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2474271'
loop_
_audit_author_name
_audit_author_address
'M R Prathapachandra Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2025-07-21 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H25 Br2 N8 Ni O2, N O3'
_chemical_formula_sum            'C36 H25 Br2 N9 Ni O5'
_chemical_formula_weight         882.14

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6612(11)
_cell_length_b                   22.5022(19)
_cell_length_c                   14.1199(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.387(3)
_cell_angle_gamma                90
_cell_volume                     3572.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      33.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.570
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.837
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91275
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         26.840
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7648
_reflns_number_gt                6031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+7.3776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7596
_refine_ls_number_parameters     481
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8816(3) 0.64687(17) 0.4533(3) 0.0488(9) Uani 1 1 d . . . . .
H1 H 0.879819 0.606153 0.464125 0.059 Uiso 1 1 calc R U . . .
C2 C 0.9763(4) 0.6705(2) 0.4256(3) 0.0596(11) Uani 1 1 d . . . . .
H2 H 1.038801 0.646265 0.419871 0.072 Uiso 1 1 calc R U . . .
C3 C 0.9776(4) 0.7299(2) 0.4066(3) 0.0647(12) Uani 1 1 d . . . . .
H3 H 1.040360 0.746529 0.386498 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8851(3) 0.76525(17) 0.4175(3) 0.0525(10) Uani 1 1 d . . . . .
H4 H 0.884426 0.805786 0.404490 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7938(3) 0.73947(14) 0.4479(2) 0.0368(7) Uani 1 1 d . . . . .
C6 C 0.6959(3) 0.77346(14) 0.4702(2) 0.0351(7) Uani 1 1 d . . . . .
C7 C 0.6907(3) 0.83944(14) 0.4628(3) 0.0380(7) Uani 1 1 d . . . . .
C8 C 0.6819(4) 0.86643(18) 0.3757(3) 0.0579(11) Uani 1 1 d . . . . .
H8 H 0.677555 0.844411 0.319109 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6794(5) 0.9286(2) 0.3733(4) 0.0807(16) Uani 1 1 d . . . . .
H9 H 0.673297 0.948857 0.314752 0.097 Uiso 1 1 calc R U . . .
C10 C 0.6860(5) 0.9588(2) 0.4567(5) 0.0915(18) Uani 1 1 d . . . . .
H10 H 0.683879 1.000090 0.456447 0.110 Uiso 1 1 calc R U . . .
C11 C 0.6958(6) 0.9285(2) 0.5409(5) 0.100(2) Uani 1 1 d . . . . .
H11 H 0.700045 0.950044 0.597868 0.120 Uiso 1 1 calc R U . . .
C12 C 0.4703(3) 0.71985(13) 0.5592(2) 0.0313(7) Uani 1 1 d . . . . .
C13 C 0.3666(3) 0.73686(13) 0.5953(2) 0.0308(7) Uani 1 1 d . . . . .
C14 C 0.2836(3) 0.69400(15) 0.6011(3) 0.0426(8) Uani 1 1 d . . . . .
H14 H 0.293680 0.655171 0.582243 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1858(3) 0.70816(16) 0.6346(3) 0.0467(9) Uani 1 1 d . . . . .
H15 H 0.129741 0.679275 0.637526 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1725(3) 0.76523(15) 0.6635(2) 0.0400(8) Uani 1 1 d . . . . .
C17 C 0.2544(3) 0.80895(15) 0.6598(3) 0.0420(8) Uani 1 1 d . . . . .
H17 H 0.244799 0.847398 0.680601 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3505(3) 0.79464(14) 0.6248(2) 0.0389(8) Uani 1 1 d . . . . .
H18 H 0.405315 0.823923 0.620858 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7691(3) 0.70609(16) 0.7237(3) 0.0475(9) Uani 1 1 d . . . . .
H19 H 0.743194 0.742912 0.696370 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8267(4) 0.70311(18) 0.8223(3) 0.0564(10) Uani 1 1 d . . . . .
H20 H 0.840465 0.737341 0.860558 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8634(4) 0.64885(18) 0.8629(3) 0.0529(10) Uani 1 1 d . . . . .
H21 H 0.902201 0.645782 0.929400 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8424(3) 0.59876(16) 0.8046(2) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.866298 0.561556 0.831332 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7854(3) 0.60465(14) 0.7060(2) 0.0349(7) Uani 1 1 d . . . . .
C24 C 0.7551(3) 0.55384(13) 0.6373(2) 0.0311(7) Uani 1 1 d . . . . .
C25 C 0.7909(3) 0.49195(13) 0.6678(2) 0.0322(7) Uani 1 1 d . . . . .
C26 C 0.9081(3) 0.47752(16) 0.7108(3) 0.0444(8) Uani 1 1 d . . . . .
H26 H 0.967787 0.506042 0.719921 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9340(4) 0.41952(17) 0.7397(3) 0.0566(10) Uani 1 1 d . . . . .
H27 H 1.012045 0.408260 0.769147 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8442(4) 0.37848(17) 0.7250(3) 0.0594(11) Uani 1 1 d . . . . .
H28 H 0.859753 0.339341 0.745506 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7311(4) 0.39666(16) 0.6791(3) 0.0552(10) Uani 1 1 d . . . . .
H29 H 0.670551 0.368501 0.667531 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5902(3) 0.55477(13) 0.3915(2) 0.0311(7) Uani 1 1 d . . . . .
C31 C 0.5485(3) 0.51399(13) 0.3072(2) 0.0326(7) Uani 1 1 d . . . . .
C32 C 0.5360(3) 0.45356(14) 0.3198(2) 0.0377(7) Uani 1 1 d . . . . .
H32 H 0.557419 0.437378 0.382605 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4920(3) 0.41711(15) 0.2397(3) 0.0445(8) Uani 1 1 d . . . . .
H33 H 0.482829 0.376551 0.248105 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4619(3) 0.44191(15) 0.1475(2) 0.0403(8) Uani 1 1 d . . . . .
C35 C 0.4744(4) 0.50174(16) 0.1329(3) 0.0480(9) Uani 1 1 d . . . . .
H35 H 0.454290 0.517537 0.069777 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5173(3) 0.53796(15) 0.2133(2) 0.0431(8) Uani 1 1 d . . . . .
H36 H 0.525250 0.578566 0.204618 0.052 Uiso 1 1 calc R U . . .
Br1 Br 0.03852(4) 0.78453(2) 0.70843(4) 0.07161(15) Uani 1 1 d . . . . .
Br2 Br 0.39790(4) 0.39243(2) 0.03700(3) 0.06392(14) Uani 1 1 d . . . . .
N1 N 0.7920(2) 0.68021(12) 0.4651(2) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.6998(4) 0.86913(15) 0.5471(3) 0.0721(11) Uani 1 1 d . . . . .
N3 N 0.6220(2) 0.74099(11) 0.50134(18) 0.0320(6) Uani 1 1 d . . . . .
N4 N 0.5291(2) 0.76471(11) 0.53120(19) 0.0324(6) Uani 1 1 d . . . . .
N5 N 0.7489(2) 0.65823(11) 0.66606(19) 0.0360(6) Uani 1 1 d . . . . .
N6 N 0.7025(3) 0.45257(12) 0.6500(2) 0.0441(7) Uani 1 1 d . . . . .
N7 N 0.6910(2) 0.56903(11) 0.55171(18) 0.0312(6) Uani 1 1 d . . . . .
N8 N 0.6543(3) 0.52948(11) 0.47650(19) 0.0340(6) Uani 1 1 d D . . . .
N9 N 0.8656(3) 0.45899(13) 0.4005(3) 0.0509(8) Uani 1 1 d . . . . .
Ni1 Ni 0.65160(4) 0.65458(2) 0.51945(3) 0.03153(10) Uani 1 1 d . . . . .
O1 O 0.4956(2) 0.66492(9) 0.55743(17) 0.0380(5) Uani 1 1 d . . . . .
O2 O 0.5667(2) 0.60846(9) 0.38624(15) 0.0371(5) Uani 1 1 d . . . . .
O3 O 0.8392(3) 0.50736(13) 0.3585(3) 0.0777(10) Uani 1 1 d . . . . .
O4 O 0.9372(3) 0.42579(13) 0.3761(3) 0.0792(10) Uani 1 1 d . . . . .
O5 O 0.8160(3) 0.44247(12) 0.4649(2) 0.0570(7) Uani 1 1 d . . . . .
H8' H 0.695(3) 0.4971(11) 0.474(3) 0.068 Uiso 1 1 d D 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
C1 N1 1.332(4) . ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(4) . ?
C5 C6 1.476(5) . ?
C6 N3 1.293(4) . ?
C6 C7 1.488(4) . ?
C7 N2 1.344(5) . ?
C7 C8 1.352(5) . ?
C8 C9 1.400(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.343(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(8) . ?
C10 H10 0.9300 . ?
C11 N2 1.338(6) . ?
C11 H11 0.9300 . ?
C12 O1 1.273(3) . ?
C12 N4 1.338(4) . ?
C12 C13 1.481(4) . ?
C13 C14 1.385(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 Br1 1.887(3) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N5 1.333(4) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 N5 1.351(4) . ?
C23 C24 1.480(4) . ?
C24 N7 1.287(4) . ?
C24 C25 1.485(4) . ?
C25 N6 1.332(4) . ?
C25 C26 1.379(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 N6 1.338(4) . ?
C29 H29 0.9300 . ?
C30 O2 1.237(3) . ?
C30 N8 1.359(4) . ?
C30 C31 1.479(4) . ?
C31 C32 1.384(4) . ?
C31 C36 1.387(4) . ?
C32 C33 1.380(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(5) . ?
C34 Br2 1.900(3) . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 Ni1 2.066(3) . ?
N3 N4 1.370(4) . ?
N3 Ni1 1.980(2) . ?
N5 Ni1 2.082(3) . ?
N7 N8 1.364(3) . ?
N7 Ni1 2.004(2) . ?
N8 H8' 0.876(10) . ?
N9 O4 1.236(4) . ?
N9 O3 1.239(4) . ?
N9 O5 1.256(4) . ?
Ni1 O1 2.041(2) . ?
Ni1 O2 2.146(2) . ?

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
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.6(3) . . ?
N3 C6 C5 113.8(3) . . ?
N3 C6 C7 124.7(3) . . ?
C5 C6 C7 121.4(3) . . ?
N2 C7 C8 123.5(3) . . ?
N2 C7 C6 116.2(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 123.8(5) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
O1 C12 N4 126.0(3) . . ?
O1 C12 C13 118.2(3) . . ?
N4 C12 C13 115.8(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 119.2(3) . . ?
C18 C13 C12 122.1(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 Br1 119.0(3) . . ?
C17 C16 Br1 119.4(3) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
N5 C19 C20 122.5(3) . . ?
N5 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N5 C23 C22 121.3(3) . . ?
N5 C23 C24 115.0(3) . . ?
C22 C23 C24 123.7(3) . . ?
N7 C24 C23 112.8(3) . . ?
N7 C24 C25 124.8(3) . . ?
C23 C24 C25 122.3(3) . . ?
N6 C25 C26 123.6(3) . . ?
N6 C25 C24 115.2(3) . . ?
C26 C25 C24 121.2(3) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
N6 C29 C28 123.8(4) . . ?
N6 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
O2 C30 N8 121.5(3) . . ?
O2 C30 C31 122.5(3) . . ?
N8 C30 C31 115.9(3) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 C30 122.0(3) . . ?
C36 C31 C30 118.3(3) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 Br2 119.1(3) . . ?
C35 C34 Br2 119.0(3) . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Ni1 127.9(2) . . ?
C5 N1 Ni1 113.1(2) . . ?
C11 N2 C7 116.4(4) . . ?
C6 N3 N4 122.5(3) . . ?
C6 N3 Ni1 119.3(2) . . ?
N4 N3 Ni1 117.91(18) . . ?
C12 N4 N3 107.8(2) . . ?
C19 N5 C23 118.8(3) . . ?
C19 N5 Ni1 126.9(2) . . ?
C23 N5 Ni1 114.1(2) . . ?
C25 N6 C29 116.8(3) . . ?
C24 N7 N8 122.8(3) . . ?
C24 N7 Ni1 120.7(2) . . ?
N8 N7 Ni1 116.36(18) . . ?
C30 N8 N7 113.6(2) . . ?
C30 N8 H8' 120(3) . . ?
N7 N8 H8' 121(3) . . ?
O4 N9 O3 119.8(4) . . ?
O4 N9 O5 119.9(3) . . ?
O3 N9 O5 120.2(3) . . ?
N3 Ni1 N7 174.20(11) . . ?
N3 Ni1 O1 77.58(10) . . ?
N7 Ni1 O1 102.51(10) . . ?
N3 Ni1 N1 78.84(11) . . ?
N7 Ni1 N1 101.29(11) . . ?
O1 Ni1 N1 156.19(9) . . ?
N3 Ni1 N5 96.90(10) . . ?
N7 Ni1 N5 77.30(10) . . ?
O1 Ni1 N5 91.32(10) . . ?
N1 Ni1 N5 94.67(11) . . ?
N3 Ni1 O2 109.73(9) . . ?
N7 Ni1 O2 76.07(9) . . ?
O1 Ni1 O2 92.84(9) . . ?
N1 Ni1 O2 92.07(10) . . ?
N5 Ni1 O2 153.32(9) . . ?
C12 O1 Ni1 110.1(2) . . ?
C30 O2 Ni1 112.13(19) . . ?

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
N1 C1 C2 C3 -2.0(6) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 N1 -1.5(6) . . . . ?
C3 C4 C5 C6 174.5(4) . . . . ?
N1 C5 C6 N3 -1.1(4) . . . . ?
C4 C5 C6 N3 -177.4(3) . . . . ?
N1 C5 C6 C7 175.1(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
N3 C6 C7 N2 60.1(5) . . . . ?
C5 C6 C7 N2 -115.7(4) . . . . ?
N3 C6 C7 C8 -122.4(4) . . . . ?
C5 C6 C7 C8 61.8(5) . . . . ?
N2 C7 C8 C9 -1.5(6) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 N2 0.2(10) . . . . ?
O1 C12 C13 C14 -16.9(4) . . . . ?
N4 C12 C13 C14 163.2(3) . . . . ?
O1 C12 C13 C18 162.3(3) . . . . ?
N4 C12 C13 C18 -17.6(4) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
C12 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C14 C15 C16 Br1 179.6(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
Br1 C16 C17 C18 -178.6(3) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
C12 C13 C18 C17 -178.8(3) . . . . ?
N5 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 N5 -0.7(6) . . . . ?
C21 C22 C23 C24 -178.1(3) . . . . ?
N5 C23 C24 N7 -4.7(4) . . . . ?
C22 C23 C24 N7 172.9(3) . . . . ?
N5 C23 C24 C25 178.4(3) . . . . ?
C22 C23 C24 C25 -4.0(5) . . . . ?
N7 C24 C25 N6 -50.7(4) . . . . ?
C23 C24 C25 N6 125.9(3) . . . . ?
N7 C24 C25 C26 128.9(4) . . . . ?
C23 C24 C25 C26 -54.5(4) . . . . ?
N6 C25 C26 C27 -2.3(5) . . . . ?
C24 C25 C26 C27 178.2(3) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 1.6(6) . . . . ?
C27 C28 C29 N6 -1.7(7) . . . . ?
O2 C30 C31 C32 -156.0(3) . . . . ?
N8 C30 C31 C32 22.6(5) . . . . ?
O2 C30 C31 C36 21.7(5) . . . . ?
N8 C30 C31 C36 -159.7(3) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C30 C31 C32 C33 177.2(3) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C32 C33 C34 Br2 -178.6(3) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
Br2 C34 C35 C36 177.9(3) . . . . ?
C34 C35 C36 C31 0.8(6) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
C30 C31 C36 C35 -178.0(3) . . . . ?
C2 C1 N1 C5 0.9(5) . . . . ?
C2 C1 N1 Ni1 -173.2(3) . . . . ?
C4 C5 N1 C1 0.8(5) . . . . ?
C6 C5 N1 C1 -175.5(3) . . . . ?
C4 C5 N1 Ni1 175.8(3) . . . . ?
C6 C5 N1 Ni1 -0.5(3) . . . . ?
C10 C11 N2 C7 -1.5(9) . . . . ?
C8 C7 N2 C11 2.2(7) . . . . ?
C6 C7 N2 C11 179.6(4) . . . . ?
C5 C6 N3 N4 176.2(3) . . . . ?
C7 C6 N3 N4 0.1(5) . . . . ?
C5 C6 N3 Ni1 2.4(4) . . . . ?
C7 C6 N3 Ni1 -173.7(2) . . . . ?
O1 C12 N4 N3 -0.6(4) . . . . ?
C13 C12 N4 N3 179.4(2) . . . . ?
C6 N3 N4 C12 -179.7(3) . . . . ?
Ni1 N3 N4 C12 -5.9(3) . . . . ?
C20 C19 N5 C23 0.7(6) . . . . ?
C20 C19 N5 Ni1 174.6(3) . . . . ?
C22 C23 N5 C19 0.1(5) . . . . ?
C24 C23 N5 C19 177.7(3) . . . . ?
C22 C23 N5 Ni1 -174.6(3) . . . . ?
C24 C23 N5 Ni1 3.0(4) . . . . ?
C26 C25 N6 C29 2.2(5) . . . . ?
C24 C25 N6 C29 -178.2(3) . . . . ?
C28 C29 N6 C25 -0.2(6) . . . . ?
C23 C24 N7 N8 179.0(3) . . . . ?
C25 C24 N7 N8 -4.1(5) . . . . ?
C23 C24 N7 Ni1 4.2(4) . . . . ?
C25 C24 N7 Ni1 -178.9(2) . . . . ?
O2 C30 N8 N7 -1.6(4) . . . . ?
C31 C30 N8 N7 179.7(3) . . . . ?
C24 N7 N8 C30 -178.3(3) . . . . ?
Ni1 N7 N8 C30 -3.3(3) . . . . ?
N4 C12 O1 Ni1 6.2(4) . . . . ?
C13 C12 O1 Ni1 -173.7(2) . . . . ?
N8 C30 O2 Ni1 5.3(4) . . . . ?
C31 C30 O2 Ni1 -176.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O3 0.93 2.65 3.397(5) 137.9 . yes
C4 H4 Br2 0.93 3.13 3.761(4) 126.5 2_655 yes
C15 H15 O4 0.93 2.48 3.324(5) 150.8 3_666 yes
C26 H26 O4 0.93 2.49 3.266(5) 140.6 3_766 yes
N8 H8' N9 0.876(10) 2.62(3) 3.338(4) 140(4) . yes
N8 H8' O3 0.876(10) 2.65(4) 3.095(4) 113(3) . yes
N8 H8' O5 0.876(10) 1.900(15) 2.753(4) 164(4) . yes
C1 H1 O3 0.93 2.65 3.397(5) 137.9 . yes
C4 H4 Br2 0.93 3.13 3.761(4) 126.5 2_655 yes
C15 H15 O4 0.93 2.48 3.324(5) 150.8 3_666 yes
C26 H26 O4 0.93 2.49 3.266(5) 140.6 3_766 yes
N8 H8' N9 0.876(10) 2.62(3) 3.338(4) 140(4) . yes
N8 H8' O3 0.876(10) 2.65(4) 3.095(4) 113(3) . yes
N8 H8' O5 0.876(10) 1.900(15) 2.753(4) 164(4) . yes
C1 H1 O3 0.93 2.65 3.397(5) 137.9 . yes
C4 H4 Br2 0.93 3.13 3.761(4) 126.5 2_655 yes
C15 H15 O4 0.93 2.48 3.324(5) 150.8 3_666 yes
C26 H26 O4 0.93 2.49 3.266(5) 140.6 3_766 yes
N8 H8' N9 0.876(10) 2.62(3) 3.338(4) 140(4) . yes
N8 H8' O3 0.876(10) 2.65(4) 3.095(4) 113(3) . yes
N8 H8' O5 0.876(10) 1.900(15) 2.753(4) 164(4) . yes

_refine_diff_density_max         0.984
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2418939'
loop_
_audit_author_name
_audit_author_address
'M R Prathapachandra Kurup'
;Cochin University of Science and Technology
India
;
_audit_update_record             
;
2025-01-22 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H27 Br2 N6 Ni O2, N O3'
_chemical_formula_sum            'C38 H27 Br2 N7 Ni O5'
_chemical_formula_weight         880.19

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8390(5)
_cell_length_b                   22.1899(10)
_cell_length_c                   14.4233(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.183(2)
_cell_angle_gamma                90
_cell_volume                     3620.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      33.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.798
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73988
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         26.850
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7770
_reflns_number_gt                4239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+2.6136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7759
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8842(4) 0.35022(19) 0.4571(3) 0.0485(11) Uani 1 1 d . . . . .
H1 H 0.882863 0.391671 0.466241 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9775(4) 0.3258(2) 0.4325(3) 0.0591(13) Uani 1 1 d . . . . .
H2 H 1.039079 0.350071 0.426430 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9784(4) 0.2650(2) 0.4169(3) 0.0623(13) Uani 1 1 d . . . . .
H3 H 1.039982 0.247425 0.398848 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8872(4) 0.23023(19) 0.4282(3) 0.0520(12) Uani 1 1 d . . . . .
H4 H 0.887174 0.188786 0.418573 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7961(3) 0.25714(17) 0.4539(3) 0.0367(10) Uani 1 1 d . . . . .
C6 C 0.6977(3) 0.22306(16) 0.4741(3) 0.0329(9) Uani 1 1 d . . . . .
C7 C 0.6882(3) 0.15703(17) 0.4656(3) 0.0364(9) Uani 1 1 d . . . . .
C8 C 0.6844(4) 0.12778(18) 0.3804(3) 0.0519(12) Uani 1 1 d . . . . .
H8 H 0.687987 0.149980 0.326707 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6751(4) 0.0652(2) 0.3742(4) 0.0696(15) Uani 1 1 d . . . . .
H9 H 0.672543 0.045717 0.316513 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6700(5) 0.0330(2) 0.4527(5) 0.0818(18) Uani 1 1 d . . . . .
H10 H 0.664257 -0.008786 0.448970 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6731(5) 0.0614(2) 0.5367(5) 0.0879(18) Uani 1 1 d . . . . .
H11 H 0.668784 0.039002 0.590040 0.105 Uiso 1 1 calc R U . . .
C12 C 0.6827(4) 0.12312(18) 0.5436(3) 0.0595(13) Uani 1 1 d . . . . .
H12 H 0.685404 0.142035 0.601756 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4775(3) 0.28112(16) 0.5573(3) 0.0321(9) Uani 1 1 d . . . . .
C14 C 0.3759(3) 0.26507(16) 0.5924(3) 0.0314(9) Uani 1 1 d . . . . .
C15 C 0.3592(3) 0.20681(16) 0.6218(3) 0.0395(10) Uani 1 1 d . . . . .
H15 H 0.411591 0.176562 0.617145 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2671(4) 0.19316(18) 0.6575(3) 0.0444(10) Uani 1 1 d . . . . .
H16 H 0.257388 0.154197 0.677676 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1891(3) 0.23802(18) 0.6631(3) 0.0411(10) Uani 1 1 d . . . . .
C18 C 0.2021(4) 0.29602(17) 0.6339(3) 0.0462(11) Uani 1 1 d . . . . .
H18 H 0.148464 0.325878 0.637623 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2961(3) 0.30911(17) 0.5991(3) 0.0423(10) Uani 1 1 d . . . . .
H19 H 0.305865 0.348260 0.579841 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7782(4) 0.29648(18) 0.7245(3) 0.0484(11) Uani 1 1 d . . . . .
H20 H 0.753020 0.258722 0.698597 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8355(4) 0.30064(19) 0.8222(3) 0.0553(12) Uani 1 1 d . . . . .
H21 H 0.849819 0.266442 0.861228 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8711(4) 0.35612(19) 0.8606(3) 0.0520(12) Uani 1 1 d . . . . .
H22 H 0.909961 0.360343 0.926458 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8487(3) 0.40586(17) 0.8006(3) 0.0434(10) Uani 1 1 d . . . . .
H23 H 0.871762 0.444013 0.825806 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7920(3) 0.39865(16) 0.7032(3) 0.0334(9) Uani 1 1 d . . . . .
C25 C 0.7611(3) 0.44904(16) 0.6327(3) 0.0312(9) Uani 1 1 d . . . . .
C26 C 0.7953(3) 0.51187(16) 0.6615(3) 0.0325(9) Uani 1 1 d . . . . .
C27 C 0.9114(3) 0.52736(17) 0.7071(3) 0.0418(10) Uani 1 1 d . . . . .
H27 H 0.970449 0.498209 0.719011 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9393(4) 0.58610(19) 0.7346(3) 0.0551(12) Uani 1 1 d . . . . .
H28 H 1.017536 0.596356 0.765661 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8537(5) 0.62991(19) 0.7171(3) 0.0555(12) Uani 1 1 d . . . . .
H29 H 0.873998 0.669511 0.735823 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7387(4) 0.61511(18) 0.6721(3) 0.0522(12) Uani 1 1 d . . . . .
H30 H 0.680118 0.644450 0.660618 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7099(4) 0.55625(17) 0.6436(3) 0.0435(10) Uani 1 1 d . . . . .
H31 H 0.631690 0.546380 0.611823 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5979(3) 0.44416(16) 0.3883(3) 0.0311(9) Uani 1 1 d . . . . .
C33 C 0.5526(3) 0.48461(16) 0.3037(3) 0.0349(9) Uani 1 1 d . . . . .
C34 C 0.5355(3) 0.54537(17) 0.3155(3) 0.0425(10) Uani 1 1 d . . . . .
H34 H 0.557083 0.562058 0.377456 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4864(4) 0.58146(18) 0.2356(3) 0.0494(11) Uani 1 1 d . . . . .
H35 H 0.474445 0.622372 0.243172 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4556(3) 0.55591(18) 0.1453(3) 0.0458(11) Uani 1 1 d . . . . .
C37 C 0.4716(4) 0.49574(19) 0.1320(3) 0.0504(11) Uani 1 1 d . . . . .
H37 H 0.450920 0.479438 0.069826 0.061 Uiso 1 1 calc R U . . .
C38 C 0.5190(4) 0.45959(17) 0.2120(3) 0.0461(11) Uani 1 1 d . . . . .
H38 H 0.528232 0.418465 0.204160 0.055 Uiso 1 1 calc R U . . .
N1 N 0.7952(3) 0.31723(14) 0.4685(2) 0.0384(8) Uani 1 1 d . . . . .
N2 N 0.6273(3) 0.25765(13) 0.5035(2) 0.0320(7) Uani 1 1 d . . . . .
N3 N 0.5343(3) 0.23491(13) 0.5315(2) 0.0341(8) Uani 1 1 d . . . . .
N4 N 0.7569(3) 0.34358(13) 0.6656(2) 0.0365(8) Uani 1 1 d . . . . .
N5 N 0.6995(2) 0.43178(13) 0.5481(2) 0.0318(7) Uani 1 1 d . . . . .
N6 N 0.6640(3) 0.47116(15) 0.4714(2) 0.0350(8) Uani 1 1 d . . . . .
N7 N 0.8684(3) 0.53937(17) 0.3959(3) 0.0545(10) Uani 1 1 d . . . . .
O1 O 0.5036(2) 0.33680(10) 0.55443(18) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.5727(2) 0.39012(11) 0.38549(17) 0.0379(6) Uani 1 1 d . . . . .
O3 O 0.9405(3) 0.57261(14) 0.3741(3) 0.0796(11) Uani 1 1 d . . . . .
O4 O 0.8408(3) 0.49020(15) 0.3559(3) 0.0783(11) Uani 1 1 d . . . . .
O5 O 0.8190(3) 0.55683(12) 0.4576(2) 0.0576(8) Uani 1 1 d . . . . .
Ni1 Ni 0.65886(4) 0.34497(2) 0.51983(3) 0.03311(13) Uani 1 1 d . . . . .
Br1 Br 0.06074(4) 0.22032(2) 0.71176(4) 0.06891(17) Uani 1 1 d . . . . .
Br2 Br 0.38606(5) 0.60528(2) 0.03563(4) 0.06842(17) Uani 1 1 d . . . . .
H6 H 0.708(3) 0.5019(17) 0.466(3) 0.051(13) Uiso 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
C1 N1 1.333(5) . ?
C1 C2 1.367(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.350(4) . ?
C5 C6 1.488(5) . ?
C6 N2 1.293(4) . ?
C6 C7 1.472(5) . ?
C7 C12 1.371(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.277(4) . ?
C13 N3 1.338(4) . ?
C13 C14 1.480(5) . ?
C14 C19 1.383(5) . ?
C14 C15 1.393(5) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 Br1 1.894(4) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N4 1.324(4) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 N4 1.351(4) . ?
C24 C25 1.482(5) . ?
C25 N5 1.281(4) . ?
C25 C26 1.477(5) . ?
C26 C31 1.380(5) . ?
C26 C27 1.381(5) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O2 1.234(4) . ?
C32 N6 1.361(4) . ?
C32 C33 1.482(5) . ?
C33 C34 1.381(5) . ?
C33 C38 1.380(5) . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(5) . ?
C36 Br2 1.900(4) . ?
C37 C38 1.382(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Ni1 2.059(3) . ?
N2 N3 1.376(4) . ?
N2 Ni1 1.974(3) . ?
N4 Ni1 2.080(3) . ?
N5 N6 1.374(4) . ?
N5 Ni1 1.998(3) . ?
N6 H6 0.88(4) . ?
N7 O4 1.232(4) . ?
N7 O3 1.237(4) . ?
N7 O5 1.261(4) . ?
O1 Ni1 2.050(2) . ?
O2 Ni1 2.152(2) . ?

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
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 123.6(4) . . ?
N2 C6 C7 125.2(3) . . ?
N2 C6 C5 112.4(3) . . ?
C7 C6 C5 122.3(3) . . ?
C12 C7 C8 118.4(4) . . ?
C12 C7 C6 120.0(4) . . ?
C8 C7 C6 121.6(4) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.7(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O1 C13 N3 125.9(3) . . ?
O1 C13 C14 118.2(3) . . ?
N3 C13 C14 115.9(3) . . ?
C19 C14 C15 118.2(3) . . ?
C19 C14 C13 119.7(3) . . ?
C15 C14 C13 122.0(3) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 Br1 118.8(3) . . ?
C16 C17 Br1 119.8(3) . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
N4 C20 C21 123.2(4) . . ?
N4 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N4 C24 C23 120.9(3) . . ?
N4 C24 C25 115.0(3) . . ?
C23 C24 C25 124.0(3) . . ?
N5 C25 C26 125.6(3) . . ?
N5 C25 C24 112.5(3) . . ?
C26 C25 C24 121.9(3) . . ?
C31 C26 C27 118.9(3) . . ?
C31 C26 C25 119.8(3) . . ?
C27 C26 C25 121.4(3) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 121.1(4) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
O2 C32 N6 121.8(3) . . ?
O2 C32 C33 122.5(3) . . ?
N6 C32 C33 115.6(3) . . ?
C34 C33 C38 120.0(4) . . ?
C34 C33 C32 121.4(3) . . ?
C38 C33 C32 118.5(3) . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 121.9(4) . . ?
C35 C36 Br2 118.8(3) . . ?
C37 C36 Br2 119.3(3) . . ?
C36 C37 C38 119.2(4) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C33 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Ni1 127.8(3) . . ?
C5 N1 Ni1 113.2(2) . . ?
C6 N2 N3 121.9(3) . . ?
C6 N2 Ni1 120.2(3) . . ?
N3 N2 Ni1 117.7(2) . . ?
C13 N3 N2 108.2(3) . . ?
C20 N4 C24 118.6(3) . . ?
C20 N4 Ni1 127.2(3) . . ?
C24 N4 Ni1 113.9(2) . . ?
C25 N5 N6 122.0(3) . . ?
C25 N5 Ni1 121.2(2) . . ?
N6 N5 Ni1 116.8(2) . . ?
C32 N6 N5 112.9(3) . . ?
C32 N6 H6 117(2) . . ?
N5 N6 H6 121(2) . . ?
O4 N7 O3 121.0(4) . . ?
O4 N7 O5 119.3(4) . . ?
O3 N7 O5 119.6(4) . . ?
C13 O1 Ni1 109.7(2) . . ?
C32 O2 Ni1 112.2(2) . . ?
N2 Ni1 N5 175.00(12) . . ?
N2 Ni1 O1 77.90(11) . . ?
N5 Ni1 O1 102.41(11) . . ?
N2 Ni1 N1 78.74(12) . . ?
N5 Ni1 N1 101.20(12) . . ?
O1 Ni1 N1 156.31(11) . . ?
N2 Ni1 N4 97.77(12) . . ?
N5 Ni1 N4 77.24(12) . . ?
O1 Ni1 N4 91.46(11) . . ?
N1 Ni1 N4 95.53(12) . . ?
N2 Ni1 O2 109.10(11) . . ?
N5 Ni1 O2 75.90(11) . . ?
O1 Ni1 O2 92.27(10) . . ?
N1 Ni1 O2 91.66(11) . . ?
N4 Ni1 O2 153.06(11) . . ?

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
N1 C1 C2 C3 1.4(7) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 N1 -0.2(6) . . . . ?
C3 C4 C5 C6 -175.9(4) . . . . ?
N1 C5 C6 N2 -0.6(5) . . . . ?
C4 C5 C6 N2 175.3(4) . . . . ?
N1 C5 C6 C7 -177.5(3) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
N2 C6 C7 C12 -53.2(6) . . . . ?
C5 C6 C7 C12 123.3(4) . . . . ?
N2 C6 C7 C8 126.6(4) . . . . ?
C5 C6 C7 C8 -56.8(5) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 -0.6(9) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
C6 C7 C12 C11 179.6(4) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
O1 C13 C14 C19 15.2(5) . . . . ?
N3 C13 C14 C19 -165.0(3) . . . . ?
O1 C13 C14 C15 -163.0(3) . . . . ?
N3 C13 C14 C15 16.7(5) . . . . ?
C19 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C15 C16 C17 Br1 179.8(3) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
Br1 C17 C18 C19 179.5(3) . . . . ?
C17 C18 C19 C14 0.6(6) . . . . ?
C15 C14 C19 C18 0.0(6) . . . . ?
C13 C14 C19 C18 -178.3(3) . . . . ?
N4 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 N4 0.6(6) . . . . ?
C22 C23 C24 C25 178.5(3) . . . . ?
N4 C24 C25 N5 3.8(4) . . . . ?
C23 C24 C25 N5 -174.2(3) . . . . ?
N4 C24 C25 C26 -178.6(3) . . . . ?
C23 C24 C25 C26 3.4(5) . . . . ?
N5 C25 C26 C31 52.3(5) . . . . ?
C24 C25 C26 C31 -125.1(4) . . . . ?
N5 C25 C26 C27 -128.3(4) . . . . ?
C24 C25 C26 C27 54.4(5) . . . . ?
C31 C26 C27 C28 0.9(6) . . . . ?
C25 C26 C27 C28 -178.6(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C27 C26 C31 C30 -1.3(6) . . . . ?
C25 C26 C31 C30 178.2(4) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
O2 C32 C33 C34 151.1(4) . . . . ?
N6 C32 C33 C34 -25.2(5) . . . . ?
O2 C32 C33 C38 -24.2(5) . . . . ?
N6 C32 C33 C38 159.5(3) . . . . ?
C38 C33 C34 C35 -0.9(6) . . . . ?
C32 C33 C34 C35 -176.1(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C34 C35 C36 Br2 179.1(3) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
Br2 C36 C37 C38 -178.1(3) . . . . ?
C36 C37 C38 C33 -1.9(6) . . . . ?
C34 C33 C38 C37 2.0(6) . . . . ?
C32 C33 C38 C37 177.3(4) . . . . ?
C2 C1 N1 C5 -0.9(6) . . . . ?
C2 C1 N1 Ni1 172.5(3) . . . . ?
C4 C5 N1 C1 0.3(5) . . . . ?
C6 C5 N1 C1 176.4(3) . . . . ?
C4 C5 N1 Ni1 -174.0(3) . . . . ?
C6 C5 N1 Ni1 2.0(4) . . . . ?
C7 C6 N2 N3 0.6(5) . . . . ?
C5 C6 N2 N3 -176.2(3) . . . . ?
C7 C6 N2 Ni1 175.6(3) . . . . ?
C5 C6 N2 Ni1 -1.3(4) . . . . ?
O1 C13 N3 N2 1.4(5) . . . . ?
C14 C13 N3 N2 -178.3(3) . . . . ?
C6 N2 N3 C13 -179.5(3) . . . . ?
Ni1 N2 N3 C13 5.4(3) . . . . ?
C21 C20 N4 C24 -0.8(6) . . . . ?
C21 C20 N4 Ni1 -174.2(3) . . . . ?
C23 C24 N4 C20 0.1(5) . . . . ?
C25 C24 N4 C20 -178.0(3) . . . . ?
C23 C24 N4 Ni1 174.3(3) . . . . ?
C25 C24 N4 Ni1 -3.7(4) . . . . ?
C26 C25 N5 N6 4.1(5) . . . . ?
C24 C25 N5 N6 -178.4(3) . . . . ?
C26 C25 N5 Ni1 -179.5(3) . . . . ?
C24 C25 N5 Ni1 -2.0(4) . . . . ?
O2 C32 N6 N5 1.3(5) . . . . ?
C33 C32 N6 N5 177.6(3) . . . . ?
C25 N5 N6 C32 -179.0(3) . . . . ?
Ni1 N5 N6 C32 4.5(4) . . . . ?
N3 C13 O1 Ni1 -6.8(4) . . . . ?
C14 C13 O1 Ni1 172.9(2) . . . . ?
N6 C32 O2 Ni1 -5.8(4) . . . . ?
C33 C32 O2 Ni1 178.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 O3 0.93 2.47 3.353(5) 158.4 3_666 yes
N6 H6 N7 0.88(4) 2.53(4) 3.300(5) 146(3) . yes
N6 H6 O4 0.88(4) 2.55(4) 3.065(5) 118(3) . yes
N6 H6 O5 0.88(4) 1.82(4) 2.690(4) 171(4) . yes

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.081

