# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_L3H
_database_code_depnum_ccdc_archive 'CCDC 2453371'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        75A7
_chemical_formula_moiety         'C16 H10 N2 O2'
_chemical_formula_sum            'C16 H10 N2 O2'
_chemical_formula_weight         262.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   3.8829(5)
_cell_length_b                   6.2026(7)
_cell_length_c                   24.973(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.208(4)
_cell_angle_gamma                90
_cell_volume                     601.00(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      28.6470
_cell_measurement_theta_min      3.0080
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_preparation       EVAPORATION
_exptl_crystal_recrystallization_method EVAPORATION
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11830
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.700
_diffrn_reflns_theta_min         3.265
_diffrn_ambient_temperature      293.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           0.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                1743
_reflns_number_total             2143
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.2696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(3)
 0(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Riding coordinates:
 N1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6482(9) -0.2347(5) 0.59033(15) 0.0507(10) Uani 1 1 d . . . . .
O2 O 0.8675(10) -0.3854(5) 0.51923(17) 0.0631(11) Uani 1 1 d . . . . .
N1 N 0.3017(10) 0.2573(6) 0.49448(16) 0.0392(10) Uani 1 1 d . . . . .
H1 H 0.191952 0.374780 0.500410 0.047 Uiso 1 1 d R U . . .
N2 N 0.4119(12) 0.2112(8) 0.35005(19) 0.0597(13) Uani 1 1 d . . . . .
C1 C 0.3574(17) 0.3185(12) 0.3045(2) 0.071(2) Uani 1 1 d . . . . .
H1A H 0.411563 0.251018 0.272656 0.085 Uiso 1 1 calc R U . . .
C2 C 0.2243(17) 0.5254(13) 0.3018(3) 0.0712(19) Uani 1 1 d . . . . .
H2 H 0.193059 0.595620 0.269110 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1405(15) 0.6231(9) 0.3481(3) 0.0626(16) Uani 1 1 d . . . . .
H3 H 0.045957 0.760855 0.347599 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1972(13) 0.5157(8) 0.3960(2) 0.0487(14) Uani 1 1 d . . . . .
H4 H 0.145211 0.581254 0.428151 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3324(12) 0.3092(8) 0.3956(2) 0.0413(12) Uani 1 1 d . . . . .
C6 C 0.4023(12) 0.1868(8) 0.4444(2) 0.0397(12) Uani 1 1 d . . . . .
C7 C 0.5700(12) -0.0059(8) 0.4518(2) 0.0412(12) Uani 1 1 d . . . . .
H7 H 0.666603 -0.089273 0.425298 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5691(11) -0.0542(7) 0.5068(2) 0.0369(12) Uani 1 1 d . . . . .
C9 C 0.7063(12) -0.2331(8) 0.5361(2) 0.0454(14) Uani 1 1 d . . . . .
C10 C 0.4832(12) -0.0672(8) 0.6159(2) 0.0426(13) Uani 1 1 d . . . . .
C11 C 0.4545(14) -0.0888(9) 0.6708(2) 0.0553(16) Uani 1 1 d . . . . .
H11 H 0.534256 -0.212565 0.688241 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3093(16) 0.0721(11) 0.6987(3) 0.0624(17) Uani 1 1 d . . . . .
H12 H 0.291213 0.058731 0.735594 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1861(14) 0.2584(10) 0.6728(2) 0.0579(16) Uani 1 1 d . . . . .
H13 H 0.088659 0.368525 0.692459 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2095(13) 0.2779(8) 0.6182(2) 0.0485(14) Uani 1 1 d . . . . .
H14 H 0.125088 0.400873 0.600896 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3595(11) 0.1139(7) 0.5887(2) 0.0368(12) Uani 1 1 d . . . . .
C16 C 0.4038(11) 0.1117(7) 0.5322(2) 0.0347(12) 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
O1 C9 1.381(6) . ?
O1 C10 1.389(6) . ?
O2 C9 1.218(6) . ?
N1 H1 0.8600 . ?
N1 C6 1.394(6) . ?
N1 C16 1.353(6) . ?
N2 C1 1.328(7) . ?
N2 C5 1.335(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.384(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.454(6) . ?
C6 C7 1.370(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(7) . ?
C8 C9 1.422(7) . ?
C8 C16 1.381(6) . ?
C10 C11 1.387(8) . ?
C10 C15 1.389(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(7) . ?
C15 C16 1.427(7) . ?

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
C9 O1 C10 122.7(4) . . ?
C6 N1 H1 125.3 . . ?
C16 N1 H1 125.4 . . ?
C16 N1 C6 109.3(4) . . ?
C1 N2 C5 117.8(5) . . ?
N2 C1 H1A 118.2 . . ?
N2 C1 C2 123.6(6) . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 121.8(5) . . ?
N2 C5 C6 115.8(4) . . ?
C4 C5 C6 122.4(4) . . ?
N1 C6 C5 122.6(4) . . ?
C7 C6 N1 107.5(4) . . ?
C7 C6 C5 129.9(4) . . ?
C6 C7 H7 126.3 . . ?
C6 C7 C8 107.4(4) . . ?
C8 C7 H7 126.3 . . ?
C7 C8 C9 130.9(5) . . ?
C16 C8 C7 108.0(4) . . ?
C16 C8 C9 121.0(5) . . ?
O1 C9 C8 116.0(5) . . ?
O2 C9 O1 116.0(5) . . ?
O2 C9 C8 127.9(5) . . ?
O1 C10 C15 122.5(4) . . ?
C11 C10 O1 116.0(5) . . ?
C11 C10 C15 121.5(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 118.3(4) . . ?
C10 C15 C16 115.0(4) . . ?
C14 C15 C16 126.7(4) . . ?
N1 C16 C8 107.8(4) . . ?
N1 C16 C15 129.7(4) . . ?
C8 C16 C15 122.5(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
O1 C10 C11 C12 177.3(5) . . . . ?
O1 C10 C15 C14 -177.4(4) . . . . ?
O1 C10 C15 C16 2.1(6) . . . . ?
N1 C6 C7 C8 0.5(5) . . . . ?
N2 C1 C2 C3 -0.9(11) . . . . ?
N2 C5 C6 N1 -173.3(5) . . . . ?
N2 C5 C6 C7 7.5(7) . . . . ?
C1 N2 C5 C4 0.0(8) . . . . ?
C1 N2 C5 C6 -179.0(5) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 N2 0.5(8) . . . . ?
C3 C4 C5 C6 179.4(5) . . . . ?
C4 C5 C6 N1 7.7(7) . . . . ?
C4 C5 C6 C7 -171.5(6) . . . . ?
C5 N2 C1 C2 0.2(10) . . . . ?
C5 C6 C7 C8 179.8(4) . . . . ?
C6 N1 C16 C8 -0.3(5) . . . . ?
C6 N1 C16 C15 180.0(4) . . . . ?
C6 C7 C8 C9 179.9(5) . . . . ?
C6 C7 C8 C16 -0.7(5) . . . . ?
C7 C8 C9 O1 -177.6(5) . . . . ?
C7 C8 C9 O2 2.1(9) . . . . ?
C7 C8 C16 N1 0.6(5) . . . . ?
C7 C8 C16 C15 -179.7(4) . . . . ?
C9 O1 C10 C11 -177.8(4) . . . . ?
C9 O1 C10 C15 0.9(6) . . . . ?
C9 C8 C16 N1 -179.9(4) . . . . ?
C9 C8 C16 C15 -0.2(6) . . . . ?
C10 O1 C9 O2 176.8(4) . . . . ?
C10 O1 C9 C8 -3.5(6) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C10 C15 C16 N1 177.2(4) . . . . ?
C10 C15 C16 C8 -2.4(6) . . . . ?
C11 C10 C15 C14 1.2(7) . . . . ?
C11 C10 C15 C16 -179.3(4) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -0.8(8) . . . . ?
C13 C14 C15 C10 -0.1(7) . . . . ?
C13 C14 C15 C16 -179.6(5) . . . . ?
C14 C15 C16 N1 -3.3(8) . . . . ?
C14 C15 C16 C8 177.1(5) . . . . ?
C15 C10 C11 C12 -1.4(7) . . . . ?
C16 N1 C6 C5 -179.5(4) . . . . ?
C16 N1 C6 C7 -0.1(5) . . . . ?
C16 C8 C9 O1 3.1(6) . . . . ?
C16 C8 C9 O2 -177.2(5) . . . . ?


_olex2_submission_original_sample_id 75A7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(3)
2 0(3)
####################################################################### 
# 
# 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_1aa
_database_code_depnum_ccdc_archive 'CCDC 2525952'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Br2 N12 Ni, 0[H2O], 1[H2O]'
_chemical_formula_sum            'C36 H26 Br2 N12 Ni O'
_chemical_formula_weight         861.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.346(4)
_cell_length_b                   24.735(8)
_cell_length_c                   13.365(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.158(4)
_cell_angle_gamma                90
_cell_volume                     3543(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7897.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            75433
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4678
_reflns_number_total             6932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+8.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br2-C32 \\sim Br2A-C32A
 with sigma of 0.02
 C26-C31 \\sim C26-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C37 \\sim C31A-C37A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.02
 Br2-C31 \\sim Br2A-C31A
 with sigma of 0.04
 Br2-C33 \\sim Br2A-C33A
 with sigma of 0.04
 C26-C32 \\sim C26-C32A
 with sigma of 0.04
 C26-C37 \\sim C26-C37A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C32-C37 \\sim C32A-C37A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C34-C37 \\sim C34A-C37A
 with sigma of 0.04
 N11-N12 \\sim N11-N12A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Br2A)=Sof(C31A)=Sof(C32A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=
 Sof(C35A)=Sof(H35A)=Sof(C37A)=Sof(H37A)=1-FVAR(1)
 Sof(Br2)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C37)=Sof(H37)=FVAR(1)
 Sof(N12A)=1-FVAR(2)
 Sof(N12)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
 C37(H37), C34A(H34A), C33A(H33A), C35A(H35A), C37A(H37A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.99091(8) 0.27849(3) 0.53749(7) 0.0983(3) Uani 1 1 d . . . . .
Ni1 Ni 0.61505(6) 0.39843(3) 0.27499(5) 0.0484(2) Uani 1 1 d . . . . .
Br2 Br 1.05364(8) 0.32025(4) 0.28050(8) 0.0837(4) Uani 0.790(2) 1 d D . P A 1
N3 N 0.9853(4) 0.41319(17) 0.5053(3) 0.0528(10) Uani 1 1 d . . . . .
N2 N 0.7978(4) 0.40963(17) 0.3866(3) 0.0497(10) Uani 1 1 d . . . . .
N4 N 0.5295(4) 0.35154(18) 0.3640(3) 0.0532(10) Uani 1 1 d . . . . .
N1 N 0.7019(4) 0.44441(17) 0.1873(3) 0.0502(10) Uani 1 1 d . . . . .
N10 N 0.4593(5) 0.3894(2) 0.1415(4) 0.0744(15) Uani 1 1 d . . . . .
N11 N 0.3601(5) 0.3869(3) 0.1351(4) 0.0859(18) Uani 1 1 d D . . . .
N12 N 0.2518(9) 0.4022(9) 0.1279(11) 0.136(8) Uani 0.68(3) 1 d D . P B 1
N7 N 0.5520(5) 0.4687(2) 0.3279(4) 0.0666(13) Uani 1 1 d . . . . .
N8 N 0.5092(4) 0.5073(2) 0.2775(4) 0.0651(13) Uani 1 1 d . . . . .
N9 N 0.4681(7) 0.5456(3) 0.2306(6) 0.115(3) Uani 1 1 d . . . . .
N5 N 0.6788(4) 0.31974(17) 0.2582(3) 0.0494(10) Uani 1 1 d . . . . .
N6 N 0.7875(4) 0.24571(18) 0.2595(3) 0.0553(10) Uani 1 1 d . . . . .
C38 C 0.9931(5) 0.4417(2) 0.4167(4) 0.0519(12) Uani 1 1 d . . . . .
C2 C 1.1094(5) 0.4644(2) 0.4220(5) 0.0629(14) Uani 1 1 d . . . . .
H2 H 1.118328 0.482565 0.363959 0.076 Uiso 1 1 calc R U . . .
C3 C 1.2070(5) 0.4595(3) 0.5119(5) 0.0711(16) Uani 1 1 d . . . . .
H3 H 1.283379 0.474449 0.515216 0.085 Uiso 1 1 calc R U . . .
C4 C 1.1966(6) 0.4321(2) 0.6017(5) 0.0719(16) Uani 1 1 d . . . . .
H4 H 1.264974 0.429866 0.663380 0.086 Uiso 1 1 calc R U . . .
C5 C 1.0880(6) 0.4094(2) 0.5973(5) 0.0651(15) Uani 1 1 d . . . . .
H5 H 1.081171 0.391035 0.655855 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8664(5) 0.3943(2) 0.4823(4) 0.0525(12) Uani 1 1 d . . . . .
C7 C 0.8739(5) 0.4392(2) 0.3451(4) 0.0500(11) Uani 1 1 d . . . . .
C8 C 0.8248(6) 0.3613(2) 0.5556(4) 0.0639(14) Uani 1 1 d . . . . .
C9 C 0.8715(7) 0.3094(3) 0.5866(5) 0.0785(18) Uani 1 1 d . . . . .
C10 C 0.8235(9) 0.2789(4) 0.6536(6) 0.108(3) Uani 1 1 d . . . . .
H10 H 0.852932 0.244220 0.675031 0.129 Uiso 1 1 calc R U . . .
C11 C 0.7311(10) 0.3021(5) 0.6868(7) 0.118(3) Uani 1 1 d . . . . .
H11 H 0.696080 0.281522 0.728163 0.142 Uiso 1 1 calc R U . . .
C12 C 0.6902(9) 0.3528(4) 0.6619(6) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.632684 0.367300 0.690528 0.129 Uiso 1 1 calc R U . . .
C13 C 0.7319(7) 0.3839(4) 0.5942(5) 0.0857(19) Uani 1 1 d . . . . .
H13 H 0.700476 0.418391 0.574480 0.103 Uiso 1 1 calc R U . . .
C14 C 0.4421(6) 0.3701(3) 0.4033(5) 0.0669(15) Uani 1 1 d . . . . .
H14 H 0.424524 0.406938 0.399188 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3777(6) 0.3364(3) 0.4496(5) 0.0770(17) Uani 1 1 d . . . . .
H15 H 0.316585 0.350206 0.474797 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4054(7) 0.2824(3) 0.4577(5) 0.0816(19) Uani 1 1 d . . . . .
H16 H 0.363292 0.258919 0.488592 0.098 Uiso 1 1 calc R U . . .
C17 C 0.4956(7) 0.2635(3) 0.4199(5) 0.0717(16) Uani 1 1 d . . . . .
H17 H 0.516407 0.227025 0.426689 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5576(5) 0.2985(2) 0.3707(4) 0.0542(12) Uani 1 1 d . . . . .
C19 C 0.8209(5) 0.4597(2) 0.2363(4) 0.0505(12) Uani 1 1 d . . . . .
C20 C 0.6444(5) 0.4632(2) 0.0878(4) 0.0606(14) Uani 1 1 d . . . . .
H20 H 0.561889 0.453245 0.053495 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7018(6) 0.4959(3) 0.0358(5) 0.0698(16) Uani 1 1 d . . . . .
H21 H 0.659510 0.507630 -0.032782 0.084 Uiso 1 1 calc R U . . .
C22 C 0.8223(6) 0.5111(3) 0.0862(5) 0.0746(17) Uani 1 1 d . . . . .
H22 H 0.863516 0.533384 0.052371 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8822(6) 0.4932(3) 0.1876(5) 0.0676(15) Uani 1 1 d . . . . .
H23 H 0.963993 0.503652 0.223084 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6488(5) 0.2828(2) 0.3227(4) 0.0531(12) Uani 1 1 d . . . . .
C25 C 0.7161(6) 0.2361(2) 0.3253(4) 0.0576(13) Uani 1 1 d . . . . .
C26 C 0.7614(5) 0.2970(2) 0.2207(4) 0.0526(11) Uani 1 1 d D . . . .
C27 C 0.7345(7) 0.1851(2) 0.3801(5) 0.0776(18) Uani 1 1 d . . . . .
H27 H 0.691587 0.176907 0.426724 0.093 Uiso 1 1 calc R U . . .
C28 C 0.8157(7) 0.1493(3) 0.3623(6) 0.088(2) Uani 1 1 d . . . . .
H28 H 0.828899 0.116474 0.398357 0.105 Uiso 1 1 calc R U . . .
C29 C 0.8795(7) 0.1597(3) 0.2925(6) 0.0813(18) Uani 1 1 d . . . . .
H29 H 0.932455 0.133596 0.280706 0.098 Uiso 1 1 calc R U . . .
C30 C 0.8657(6) 0.2075(2) 0.2412(5) 0.0683(16) Uani 1 1 d . . . . .
H30 H 0.908537 0.214412 0.193995 0.082 Uiso 1 1 calc R U . . .
C31 C 0.8020(7) 0.3221(5) 0.1367(7) 0.0514(17) Uani 0.790(2) 1 d D . P A 1
C32 C 0.9288(7) 0.3337(3) 0.1513(7) 0.0598(17) Uani 0.790(2) 1 d D . P A 1
C33 C 0.9624(11) 0.3573(6) 0.0703(10) 0.074(3) Uani 0.790(2) 1 d D . P A 1
H33 H 1.046044 0.363763 0.079651 0.088 Uiso 0.790(2) 1 calc R U P A 1
C34 C 0.8715(10) 0.3714(6) -0.0248(9) 0.081(3) Uani 0.790(2) 1 d D . P A 1
H34 H 0.894137 0.387130 -0.079017 0.097 Uiso 0.790(2) 1 calc R U P A 1
C35 C 0.7482(8) 0.3618(3) -0.0377(6) 0.072(2) Uani 0.790(2) 1 d D . P A 1
H35 H 0.687042 0.372040 -0.100316 0.087 Uiso 0.790(2) 1 calc R U P A 1
C37 C 0.7138(8) 0.3370(3) 0.0415(6) 0.0571(17) Uani 0.790(2) 1 d D . P A 1
H37 H 0.629874 0.330182 0.030513 0.069 Uiso 0.790(2) 1 calc R U P A 1
Br2A Br 0.6297(3) 0.32244(16) -0.0164(3) 0.0822(14) Uani 0.210(2) 1 d D . P A 2
C31A C 0.843(2) 0.323(2) 0.1718(18) 0.062(7) Uani 0.210(2) 1 d D . P A 2
C32A C 0.7938(18) 0.3372(12) 0.0639(16) 0.066(7) Uani 0.210(2) 1 d D . P A 2
C34A C 0.993(3) 0.371(2) 0.072(3) 0.064(9) Uani 0.210(2) 1 d D . P A 2
H34A H 1.044013 0.390499 0.041959 0.077 Uiso 0.210(2) 1 calc R U P A 2
C33A C 0.867(3) 0.365(2) 0.016(2) 0.075(9) Uani 0.210(2) 1 d D . P A 2
H33A H 0.833070 0.378284 -0.052012 0.091 Uiso 0.210(2) 1 calc R U P A 2
C35A C 1.043(2) 0.3501(17) 0.172(2) 0.100(12) Uani 0.210(2) 1 d D . P A 2
H35A H 1.128905 0.349575 0.203890 0.120 Uiso 0.210(2) 1 calc R U P A 2
C37A C 0.968(2) 0.3291(11) 0.227(2) 0.064(6) Uani 0.210(2) 1 d D . P A 2
H37A H 1.001543 0.319277 0.297475 0.076 Uiso 0.210(2) 1 calc R U P A 2
N12A N 0.275(3) 0.3516(13) 0.1249(19) 0.101(12) Uani 0.32(3) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C9 1.854(8) . ?
Ni1 N2 2.138(4) . ?
Ni1 N4 2.112(4) . ?
Ni1 N1 2.097(4) . ?
Ni1 N10 2.070(5) . ?
Ni1 N7 2.089(5) . ?
Ni1 N5 2.114(4) . ?
Br2 C32 1.870(9) . ?
N3 C38 1.406(7) . ?
N3 C5 1.392(7) . ?
N3 C6 1.364(7) . ?
N2 C6 1.316(6) . ?
N2 C7 1.379(7) . ?
N4 C14 1.346(7) . ?
N4 C18 1.346(7) . ?
N1 C19 1.348(6) . ?
N1 C20 1.356(7) . ?
N10 N11 1.102(7) . ?
N11 N12 1.259(11) . ?
N11 N12A 1.272(15) . ?
N7 N8 1.177(7) . ?
N8 N9 1.149(7) . ?
N5 C24 1.373(7) . ?
N5 C26 1.325(7) . ?
N6 C25 1.398(7) . ?
N6 C26 1.365(7) . ?
N6 C30 1.372(7) . ?
C38 C2 1.414(8) . ?
C38 C7 1.378(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.337(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.467(8) . ?
C7 C19 1.470(7) . ?
C8 C9 1.399(9) . ?
C8 C13 1.431(10) . ?
C9 C10 1.411(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.381(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(8) . ?
C18 C24 1.439(8) . ?
C19 C23 1.375(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(8) . ?
C25 C27 1.439(8) . ?
C26 C31 1.484(9) . ?
C26 C31A 1.450(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.349(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.416(9) . ?
C31 C37 1.385(11) . ?
C32 C33 1.388(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(13) . ?
C35 H35 0.9300 . ?
C35 C37 1.385(10) . ?
C37 H37 0.9300 . ?
Br2A C32A 1.855(17) . ?
C31A C32A 1.407(18) . ?
C31A C37A 1.38(2) . ?
C32A C33A 1.38(2) . ?
C34A H34A 0.9300 . ?
C34A C33A 1.39(2) . ?
C34A C35A 1.37(2) . ?
C33A H33A 0.9300 . ?
C35A H35A 0.9300 . ?
C35A C37A 1.39(2) . ?
C37A H37A 0.9300 . ?

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
N4 Ni1 N2 101.42(17) . . ?
N4 Ni1 N5 77.92(17) . . ?
N1 Ni1 N2 78.09(16) . . ?
N1 Ni1 N4 179.33(17) . . ?
N1 Ni1 N5 101.55(17) . . ?
N10 Ni1 N2 166.72(19) . . ?
N10 Ni1 N4 90.35(19) . . ?
N10 Ni1 N1 90.09(19) . . ?
N10 Ni1 N7 95.2(2) . . ?
N10 Ni1 N5 92.0(2) . . ?
N7 Ni1 N2 91.03(19) . . ?
N7 Ni1 N4 89.65(19) . . ?
N7 Ni1 N1 90.82(19) . . ?
N7 Ni1 N5 165.68(19) . . ?
N5 Ni1 N2 84.60(16) . . ?
C5 N3 C38 120.8(5) . . ?
C6 N3 C38 108.2(4) . . ?
C6 N3 C5 131.0(5) . . ?
C6 N2 Ni1 140.3(4) . . ?
C6 N2 C7 107.2(4) . . ?
C7 N2 Ni1 112.4(3) . . ?
C14 N4 Ni1 124.5(4) . . ?
C14 N4 C18 119.7(5) . . ?
C18 N4 Ni1 115.5(4) . . ?
C19 N1 Ni1 117.4(3) . . ?
C19 N1 C20 117.6(5) . . ?
C20 N1 Ni1 124.8(4) . . ?
N11 N10 Ni1 129.4(5) . . ?
N10 N11 N12 159.3(12) . . ?
N10 N11 N12A 139.8(19) . . ?
N8 N7 Ni1 127.1(5) . . ?
N9 N8 N7 178.3(7) . . ?
C24 N5 Ni1 112.5(3) . . ?
C26 N5 Ni1 137.8(4) . . ?
C26 N5 C24 107.8(4) . . ?
C26 N6 C25 107.4(4) . . ?
C26 N6 C30 130.1(5) . . ?
C30 N6 C25 122.5(5) . . ?
N3 C38 C2 118.2(5) . . ?
C7 C38 N3 104.1(5) . . ?
C7 C38 C2 137.7(5) . . ?
C38 C2 H2 120.4 . . ?
C3 C2 C38 119.3(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
N3 C5 H5 119.9 . . ?
C4 C5 N3 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
N3 C6 C8 123.4(5) . . ?
N2 C6 N3 110.3(5) . . ?
N2 C6 C8 126.3(5) . . ?
N2 C7 C19 118.3(4) . . ?
C38 C7 N2 110.2(4) . . ?
C38 C7 C19 131.4(5) . . ?
C9 C8 C6 122.4(6) . . ?
C9 C8 C13 120.2(6) . . ?
C13 C8 C6 117.5(6) . . ?
C8 C9 Br1 121.6(5) . . ?
C8 C9 C10 119.5(8) . . ?
C10 C9 Br1 118.9(6) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.1(9) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.9(9) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(10) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 121.0 . . ?
C12 C13 C8 118.1(8) . . ?
C12 C13 H13 121.0 . . ?
N4 C14 H14 118.9 . . ?
N4 C14 C15 122.3(6) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(6) . . ?
C18 C17 H17 119.5 . . ?
N4 C18 C17 119.1(5) . . ?
N4 C18 C24 115.0(5) . . ?
C17 C18 C24 125.8(5) . . ?
N1 C19 C7 113.8(5) . . ?
N1 C19 C23 121.4(5) . . ?
C23 C19 C7 124.8(5) . . ?
N1 C20 H20 118.4 . . ?
N1 C20 C21 123.1(5) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(6) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(6) . . ?
C23 C22 H22 120.4 . . ?
C19 C23 H23 120.1 . . ?
C22 C23 C19 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
N5 C24 C18 117.5(5) . . ?
N5 C24 C25 109.0(5) . . ?
C25 C24 C18 133.5(5) . . ?
N6 C25 C27 116.9(6) . . ?
C24 C25 N6 105.7(5) . . ?
C24 C25 C27 137.3(6) . . ?
N5 C26 N6 110.1(5) . . ?
N5 C26 C31 122.8(6) . . ?
N5 C26 C31A 128(2) . . ?
N6 C26 C31 126.5(6) . . ?
N6 C26 C31A 120(2) . . ?
C25 C27 H27 120.7 . . ?
C28 C27 C25 118.5(7) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(7) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.7 . . ?
N6 C30 H30 120.4 . . ?
C29 C30 N6 119.1(7) . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C26 122.3(7) . . ?
C37 C31 C26 119.8(6) . . ?
C37 C31 C32 117.9(7) . . ?
C31 C32 Br2 121.3(6) . . ?
C33 C32 Br2 118.4(6) . . ?
C33 C32 C31 120.3(8) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(9) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C37 120.8(8) . . ?
C37 C35 H35 119.6 . . ?
C31 C37 C35 121.3(8) . . ?
C31 C37 H37 119.3 . . ?
C35 C37 H37 119.3 . . ?
C32A C31A C26 118.4(16) . . ?
C37A C31A C26 120.4(16) . . ?
C37A C31A C32A 120.8(17) . . ?
C31A C32A Br2A 122.0(15) . . ?
C33A C32A Br2A 118.2(16) . . ?
C33A C32A C31A 119.7(17) . . ?
C33A C34A H34A 120.2 . . ?
C35A C34A H34A 120.2 . . ?
C35A C34A C33A 120(2) . . ?
C32A C33A C34A 119(2) . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A H33A 120.5 . . ?
C34A C35A H35A 118.9 . . ?
C34A C35A C37A 122(2) . . ?
C37A C35A H35A 118.9 . . ?
C31A C37A C35A 117(2) . . ?
C31A C37A H37A 121.3 . . ?
C35A C37A H37A 121.3 . . ?

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
Br1 C9 C10 C11 -177.9(6) . . . . ?
Ni1 N2 C6 N3 174.5(4) . . . . ?
Ni1 N2 C6 C8 -4.9(9) . . . . ?
Ni1 N2 C7 C38 -175.2(3) . . . . ?
Ni1 N2 C7 C19 1.9(6) . . . . ?
Ni1 N4 C14 C15 171.7(5) . . . . ?
Ni1 N4 C18 C17 -174.0(4) . . . . ?
Ni1 N4 C18 C24 4.4(6) . . . . ?
Ni1 N1 C19 C7 2.5(6) . . . . ?
Ni1 N1 C19 C23 -175.2(4) . . . . ?
Ni1 N1 C20 C21 175.6(5) . . . . ?
Ni1 N10 N11 N12 85(3) . . . . ?
Ni1 N10 N11 N12A -99.6(19) . . . . ?
Ni1 N5 C24 C18 14.1(6) . . . . ?
Ni1 N5 C24 C25 -166.7(4) . . . . ?
Ni1 N5 C26 N6 161.9(4) . . . . ?
Ni1 N5 C26 C31 -26.5(9) . . . . ?
Ni1 N5 C26 C31A -1.1(13) . . . . ?
Br2 C32 C33 C34 -175.7(11) . . . . ?
N3 C38 C2 C3 -1.9(8) . . . . ?
N3 C38 C7 N2 -1.5(6) . . . . ?
N3 C38 C7 C19 -178.0(5) . . . . ?
N3 C6 C8 C9 -65.0(8) . . . . ?
N3 C6 C8 C13 115.8(6) . . . . ?
N2 C6 C8 C9 114.3(7) . . . . ?
N2 C6 C8 C13 -64.8(8) . . . . ?
N2 C7 C19 N1 -2.9(7) . . . . ?
N2 C7 C19 C23 174.7(5) . . . . ?
N4 C14 C15 C16 1.3(10) . . . . ?
N4 C18 C24 N5 -12.6(7) . . . . ?
N4 C18 C24 C25 168.5(6) . . . . ?
N1 C19 C23 C22 -0.8(9) . . . . ?
N1 C20 C21 C22 -0.7(10) . . . . ?
N5 C24 C25 N6 -0.4(6) . . . . ?
N5 C24 C25 C27 175.2(7) . . . . ?
N5 C26 C31 C32 122.8(9) . . . . ?
N5 C26 C31 C37 -54.6(12) . . . . ?
N5 C26 C31A C32A -82(4) . . . . ?
N5 C26 C31A C37A 105(4) . . . . ?
N6 C25 C27 C28 -2.1(9) . . . . ?
N6 C26 C31 C32 -67.0(12) . . . . ?
N6 C26 C31 C37 115.6(9) . . . . ?
N6 C26 C31A C32A 117(4) . . . . ?
N6 C26 C31A C37A -56(5) . . . . ?
C38 N3 C5 C4 -1.3(8) . . . . ?
C38 N3 C6 N2 -1.2(6) . . . . ?
C38 N3 C6 C8 178.2(5) . . . . ?
C38 C2 C3 C4 0.0(9) . . . . ?
C38 C7 C19 N1 173.4(5) . . . . ?
C38 C7 C19 C23 -9.0(10) . . . . ?
C2 C38 C7 N2 179.5(6) . . . . ?
C2 C38 C7 C19 2.9(11) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C4 C5 N3 -0.7(9) . . . . ?
C5 N3 C38 C2 2.6(7) . . . . ?
C5 N3 C38 C7 -176.7(5) . . . . ?
C5 N3 C6 N2 176.9(5) . . . . ?
C5 N3 C6 C8 -3.7(9) . . . . ?
C6 N3 C38 C2 -179.1(5) . . . . ?
C6 N3 C38 C7 1.6(6) . . . . ?
C6 N3 C5 C4 -179.2(6) . . . . ?
C6 N2 C7 C38 0.8(6) . . . . ?
C6 N2 C7 C19 177.9(5) . . . . ?
C6 C8 C9 Br1 0.4(8) . . . . ?
C6 C8 C9 C10 -177.2(6) . . . . ?
C6 C8 C13 C12 178.8(6) . . . . ?
C7 N2 C6 N3 0.3(6) . . . . ?
C7 N2 C6 C8 -179.2(5) . . . . ?
C7 C38 C2 C3 177.0(6) . . . . ?
C7 C19 C23 C22 -178.2(6) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C9 C8 C13 C12 -0.3(9) . . . . ?
C9 C10 C11 C12 -3.2(14) . . . . ?
C10 C11 C12 C13 4.9(14) . . . . ?
C11 C12 C13 C8 -3.0(12) . . . . ?
C13 C8 C9 Br1 179.5(5) . . . . ?
C13 C8 C9 C10 1.9(9) . . . . ?
C14 N4 C18 C17 -0.6(8) . . . . ?
C14 N4 C18 C24 177.8(5) . . . . ?
C14 C15 C16 C17 0.0(11) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C16 C17 C18 N4 2.0(9) . . . . ?
C16 C17 C18 C24 -176.3(6) . . . . ?
C17 C18 C24 N5 165.7(5) . . . . ?
C17 C18 C24 C25 -13.2(10) . . . . ?
C18 N4 C14 C15 -1.0(9) . . . . ?
C18 C24 C25 N6 178.5(6) . . . . ?
C18 C24 C25 C27 -5.8(12) . . . . ?
C19 N1 C20 C21 0.8(9) . . . . ?
C20 N1 C19 C7 177.7(5) . . . . ?
C20 N1 C19 C23 0.0(8) . . . . ?
C20 C21 C22 C23 -0.1(11) . . . . ?
C21 C22 C23 C19 0.8(11) . . . . ?
C24 N5 C26 N6 -0.4(6) . . . . ?
C24 N5 C26 C31 171.3(6) . . . . ?
C24 N5 C26 C31A -163.4(11) . . . . ?
C24 C25 C27 C28 -177.4(7) . . . . ?
C25 N6 C26 N5 0.1(6) . . . . ?
C25 N6 C26 C31 -171.2(6) . . . . ?
C25 N6 C26 C31A 164.7(14) . . . . ?
C25 N6 C30 C29 -3.5(8) . . . . ?
C25 C27 C28 C29 -1.0(10) . . . . ?
C26 N5 C24 C18 -178.6(5) . . . . ?
C26 N5 C24 C25 0.5(6) . . . . ?
C26 N6 C25 C24 0.2(6) . . . . ?
C26 N6 C25 C27 -176.5(5) . . . . ?
C26 N6 C30 C29 177.6(6) . . . . ?
C26 C31 C32 Br2 -2.3(13) . . . . ?
C26 C31 C32 C33 -179.9(11) . . . . ?
C26 C31 C37 C35 178.3(8) . . . . ?
C26 C31A C32A Br2A 0(6) . . . . ?
C26 C31A C32A C33A 177(4) . . . . ?
C26 C31A C37A C35A 174(4) . . . . ?
C27 C28 C29 C30 2.0(11) . . . . ?
C28 C29 C30 N6 0.2(10) . . . . ?
C30 N6 C25 C24 -178.9(5) . . . . ?
C30 N6 C25 C27 4.4(8) . . . . ?
C30 N6 C26 N5 179.1(5) . . . . ?
C30 N6 C26 C31 7.9(9) . . . . ?
C30 N6 C26 C31A -16.3(15) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C31 C37 C35 0.8(14) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C37 -1.8(19) . . . . ?
C34 C35 C37 C31 1.3(14) . . . . ?
C37 C31 C32 Br2 175.1(7) . . . . ?
C37 C31 C32 C33 -2.5(15) . . . . ?
Br2A C32A C33A C34A -174(4) . . . . ?
C31A C32A C33A C34A 9(7) . . . . ?
C32A C31A C37A C35A 1(6) . . . . ?
C34A C35A C37A C31A 9(6) . . . . ?
C33A C34A C35A C37A -11(8) . . . . ?
C35A C34A C33A C32A 1(8) . . . . ?
C37A C31A C32A Br2A 173(3) . . . . ?
C37A C31A C32A C33A -10(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 12.8 0.5 '0 water'
2 -0.134 0.459 0.804 48.0 10.6 '1 water'
3 0.134 0.541 0.196 48.0 11.3 '1 water'
4 0.366 0.041 0.304 48.0 10.3 '1 water'
5 0.500 0.500 0.500 12.8 0.5 '0 water'
6 0.634 0.959 0.696 48.0 11.6 '1 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L4
_database_code_depnum_ccdc_archive 'CCDC 2453372'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        107_2
_chemical_formula_moiety         'C18 H12 Br N3'
_chemical_formula_sum            'C18 H12 Br N3'
_chemical_formula_weight         350.22
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBr
_chemical_oxdiff_usercomment     Mo
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8198(19)
_cell_length_b                   11.4573(15)
_cell_length_c                   13.2236(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1487.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.7690
_cell_measurement_theta_min      2.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method none
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4246
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.693
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  96.00   1.00   12.44    --   20.92-178.00   0.00   27
  2  ω      5.00  46.00   1.00   12.44    --   20.92  57.00  90.00   41
  3  ω     11.00  89.00   1.00   12.44    --   20.92  77.00-180.00   78
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389897000
_diffrn_orient_matrix_UB_12      -0.0008264000
_diffrn_orient_matrix_UB_13      -0.0452164000
_diffrn_orient_matrix_UB_21      0.0576011000
_diffrn_orient_matrix_UB_22      0.0210979000
_diffrn_orient_matrix_UB_23      0.0268010000
_diffrn_orient_matrix_UB_31      0.0202906000
_diffrn_orient_matrix_UB_32      -0.0581580000
_diffrn_orient_matrix_UB_33      0.0099933000
_diffrn_oxdiff_ac4_digest_frames 
;
01dd7cb400b6c37ccd9e0601825bec21fa000279f1d
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.672
_reflns_number_gt                1949
_reflns_number_total             3041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3041
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.47110(13) 0.90820(10) 0.39562(9) 0.0561(4) Uani 1 1 d . U . . .
N1 N 0.4856(9) 0.3397(6) 0.3772(6) 0.041(2) Uani 1 1 d . U . . .
N2 N 0.4292(7) 0.6052(6) 0.5286(5) 0.0274(16) Uani 1 1 d . U . . .
N3 N 0.2752(8) 0.6626(6) 0.4171(5) 0.0276(16) Uani 1 1 d . U . . .
C1 C 0.5816(10) 0.3853(8) 0.5389(7) 0.036(2) Uani 1 1 d . U . . .
H1 H 0.587536 0.436594 0.593256 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6560(11) 0.2845(10) 0.5396(9) 0.049(3) Uani 1 1 d . U . . .
H2 H 0.712719 0.265987 0.593547 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6438(11) 0.2099(9) 0.4561(9) 0.049(3) Uani 1 1 d . U . . .
H3 H 0.691935 0.140116 0.453185 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5590(11) 0.2428(8) 0.3789(9) 0.048(3) Uani 1 1 d . U . . .
H4 H 0.552387 0.193144 0.323495 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4981(8) 0.4117(7) 0.4587(6) 0.0287(18) Uani 1 1 d . U . . .
C6 C 0.4169(10) 0.5199(7) 0.4558(7) 0.0279(18) Uani 1 1 d . U . . .
C7 C 0.3200(9) 0.5529(7) 0.3849(6) 0.0263(18) Uani 1 1 d . U . . .
C8 C 0.2604(11) 0.5064(9) 0.2964(7) 0.039(2) Uani 1 1 d . U . . .
H8 H 0.288485 0.433962 0.272568 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1639(10) 0.5656(9) 0.2466(7) 0.044(3) Uani 1 1 d . U . . .
H9 H 0.124764 0.533548 0.188900 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1204(11) 0.6780(9) 0.2817(8) 0.041(2) Uani 1 1 d . U . . .
H10 H 0.054207 0.719354 0.246447 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1758(10) 0.7229(8) 0.3657(6) 0.032(2) Uani 1 1 d . U . . .
H11 H 0.146875 0.795184 0.389438 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3468(10) 0.6885(7) 0.5038(6) 0.029(2) Uani 1 1 d . U . . .
C13 C 0.3268(10) 0.8003(8) 0.5583(7) 0.0282(19) Uani 1 1 d . U . . .
C14 C 0.3793(9) 0.9041(8) 0.5236(7) 0.0318(19) Uani 1 1 d . U . . .
C15 C 0.3691(11) 1.0077(9) 0.5768(8) 0.043(3) Uani 1 1 d . U . . .
H15 H 0.408523 1.075789 0.552167 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2995(12) 1.0078(9) 0.6669(9) 0.048(3) Uani 1 1 d . U . . .
H16 H 0.289266 1.077146 0.702670 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2446(12) 0.9063(9) 0.7049(7) 0.048(3) Uani 1 1 d . U . . .
H17 H 0.198505 0.907256 0.766267 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2579(11) 0.8039(8) 0.6524(7) 0.038(2) Uani 1 1 d . U . . .
H18 H 0.220999 0.735633 0.678876 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C14 1.918(9) . ?
N1 C4 1.324(11) . ?
N1 C5 1.363(12) . ?
N2 C6 1.377(11) . ?
N2 C12 1.294(10) . ?
N3 C7 1.397(11) . ?
N3 C11 1.375(11) . ?
N3 C12 1.377(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(13) . ?
C1 C5 1.374(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.474(12) . ?
C6 C7 1.388(12) . ?
C7 C8 1.413(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.338(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.434(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.340(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.483(12) . ?
C13 C14 1.374(12) . ?
C13 C18 1.417(13) . ?
C14 C15 1.384(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(13) . ?
C18 H18 0.9300 . ?

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
C4 N1 C5 116.4(9) . . ?
C12 N2 C6 107.0(7) . . ?
C11 N3 C7 121.7(8) . . ?
C11 N3 C12 131.7(8) . . ?
C12 N3 C7 106.7(7) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C5 120.6(10) . . ?
C5 C1 H1 119.7 . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.7(11) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.1(10) . . ?
C4 C3 H3 120.9 . . ?
N1 C4 C3 125.0(10) . . ?
N1 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
N1 C5 C1 122.1(8) . . ?
N1 C5 C6 116.1(8) . . ?
C1 C5 C6 121.8(8) . . ?
N2 C6 C5 122.1(8) . . ?
N2 C6 C7 109.8(7) . . ?
C7 C6 C5 128.1(8) . . ?
N3 C7 C8 117.4(8) . . ?
C6 C7 N3 104.8(7) . . ?
C6 C7 C8 137.8(8) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(9) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(10) . . ?
C11 C10 H10 120.2 . . ?
N3 C11 H11 119.9 . . ?
C10 C11 N3 120.3(9) . . ?
C10 C11 H11 119.9 . . ?
N2 C12 N3 111.8(7) . . ?
N2 C12 C13 126.6(8) . . ?
N3 C12 C13 121.6(8) . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 C18 116.6(9) . . ?
C18 C13 C12 121.0(8) . . ?
C13 C14 Br1 119.5(7) . . ?
C13 C14 C15 123.0(9) . . ?
C15 C14 Br1 117.5(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(10) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(10) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(10) . . ?
C17 C18 H18 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C14 C15 C16 177.6(8) . . . . ?
N1 C5 C6 N2 -173.9(8) . . . . ?
N1 C5 C6 C7 6.5(13) . . . . ?
N2 C6 C7 N3 0.7(10) . . . . ?
N2 C6 C7 C8 -178.8(11) . . . . ?
N2 C12 C13 C14 104.4(11) . . . . ?
N2 C12 C13 C18 -72.3(13) . . . . ?
N3 C7 C8 C9 -0.6(15) . . . . ?
N3 C12 C13 C14 -75.5(12) . . . . ?
N3 C12 C13 C18 107.8(11) . . . . ?
C1 C2 C3 C4 0.4(16) . . . . ?
C1 C5 C6 N2 5.9(13) . . . . ?
C1 C5 C6 C7 -173.8(9) . . . . ?
C2 C1 C5 N1 -0.1(14) . . . . ?
C2 C1 C5 C6 -179.8(9) . . . . ?
C2 C3 C4 N1 -0.7(17) . . . . ?
C4 N1 C5 C1 -0.3(13) . . . . ?
C4 N1 C5 C6 179.5(8) . . . . ?
C5 N1 C4 C3 0.7(15) . . . . ?
C5 C1 C2 C3 0.0(15) . . . . ?
C5 C6 C7 N3 -179.7(8) . . . . ?
C5 C6 C7 C8 0.9(18) . . . . ?
C6 N2 C12 N3 1.4(10) . . . . ?
C6 N2 C12 C13 -178.6(9) . . . . ?
C6 C7 C8 C9 178.8(11) . . . . ?
C7 N3 C11 C10 -1.0(14) . . . . ?
C7 N3 C12 N2 -0.9(10) . . . . ?
C7 N3 C12 C13 179.0(8) . . . . ?
C7 C8 C9 C10 0.7(17) . . . . ?
C8 C9 C10 C11 -0.9(16) . . . . ?
C9 C10 C11 N3 1.0(15) . . . . ?
C11 N3 C7 C6 -178.9(8) . . . . ?
C11 N3 C7 C8 0.7(13) . . . . ?
C11 N3 C12 N2 177.9(9) . . . . ?
C11 N3 C12 C13 -2.2(15) . . . . ?
C12 N2 C6 C5 179.0(8) . . . . ?
C12 N2 C6 C7 -1.3(10) . . . . ?
C12 N3 C7 C6 0.1(9) . . . . ?
C12 N3 C7 C8 179.7(8) . . . . ?
C12 N3 C11 C10 -179.7(10) . . . . ?
C12 C13 C14 Br1 4.4(12) . . . . ?
C12 C13 C14 C15 -175.7(9) . . . . ?
C12 C13 C18 C17 177.1(9) . . . . ?
C13 C14 C15 C16 -2.2(16) . . . . ?
C14 C13 C18 C17 0.2(14) . . . . ?
C14 C15 C16 C17 1.9(17) . . . . ?
C15 C16 C17 C18 -0.7(17) . . . . ?
C16 C17 C18 C13 -0.5(16) . . . . ?
C18 C13 C14 Br1 -178.7(7) . . . . ?
C18 C13 C14 C15 1.1(14) . . . . ?


_olex2_submission_original_sample_id 107_2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.175
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_2g
_database_code_depnum_ccdc_archive 'CCDC 2453768'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Br Cl2 N3 Pd, 0.5[C3H7NO]'
_chemical_formula_sum            'C19.50 H15.50 Br Cl2 N3.50 O0.50 Pd'
_chemical_formula_weight         564.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.286(2)
_cell_length_b                   11.0439(9)
_cell_length_c                   15.2328(13)
_cell_angle_alpha                90
_cell_angle_beta                 118.195(2)
_cell_angle_gamma                90
_cell_volume                     3897.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    297.00
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.13
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8580.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12662
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.165
_diffrn_reflns_theta_max         25.165
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      297.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2617
_reflns_number_total             3476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²+56.5257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.71099(3) 0.94221(6) 0.82169(5) 0.0347(2) Uani 1 1 d . . . . .
Br1 Br 0.52491(5) 0.76483(13) 0.64928(9) 0.0811(4) Uani 1 1 d . . . . .
Cl1 Cl 0.73866(11) 1.1148(2) 0.91451(17) 0.0571(7) Uani 1 1 d . . . . .
Cl2 Cl 0.63399(10) 1.0424(2) 0.70078(17) 0.0544(6) Uani 1 1 d . . . . .
N1 N 0.7765(3) 0.8417(6) 0.9291(5) 0.0358(16) Uani 1 1 d . . . . .
N2 N 0.6912(3) 0.7773(6) 0.7534(5) 0.0324(15) Uani 1 1 d . . . . .
N3 N 0.6539(3) 0.6043(6) 0.6835(5) 0.0360(16) Uani 1 1 d . . . . .
C1 C 0.8206(4) 0.8846(9) 1.0137(6) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.822213 0.966799 1.027955 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8628(4) 0.8095(10) 1.0788(7) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.893029 0.841003 1.136473 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8609(4) 0.6884(9) 1.0596(7) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.889168 0.636777 1.104402 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8166(3) 0.6442(8) 0.9731(6) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.815289 0.562290 0.957903 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7738(3) 0.7213(8) 0.9083(6) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.7247(3) 0.6867(8) 0.8158(6) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.7010(3) 0.5747(8) 0.7749(6) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.7106(4) 0.4532(8) 0.8028(7) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.741309 0.431535 0.863937 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6755(4) 0.3673(9) 0.7412(8) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.681646 0.286419 0.760409 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6294(4) 0.3992(9) 0.6475(7) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.606251 0.338847 0.604729 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6185(4) 0.5165(8) 0.6194(7) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.587796 0.537478 0.558107 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6495(3) 0.7271(7) 0.6733(6) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.6072(4) 0.7858(7) 0.5802(6) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.6248(4) 0.8174(8) 0.5096(6) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.662521 0.802333 0.522331 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5860(5) 0.8710(9) 0.4210(7) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.597765 0.892378 0.374319 0.071 Uiso 1 1 calc R U . . .
C16 C 0.5310(5) 0.8926(10) 0.4015(8) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.505617 0.929781 0.341997 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5123(4) 0.8607(9) 0.4677(7) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.474265 0.875113 0.453156 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5503(4) 0.8067(8) 0.5567(6) 0.046(2) 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
Pd1 Cl1 2.278(2) . ?
Pd1 Cl2 2.278(2) . ?
Pd1 N1 2.052(6) . ?
Pd1 N2 2.039(6) . ?
Br1 C18 1.879(9) . ?
N1 C1 1.347(10) . ?
N1 C5 1.361(10) . ?
N2 C6 1.374(9) . ?
N2 C12 1.317(9) . ?
N3 C7 1.395(9) . ?
N3 C11 1.380(10) . ?
N3 C12 1.364(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(11) . ?
C5 C6 1.442(11) . ?
C6 C7 1.393(11) . ?
C7 C8 1.394(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.412(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.475(11) . ?
C13 C14 1.400(11) . ?
C13 C18 1.385(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(12) . ?

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
Cl2 Pd1 Cl1 89.80(9) . . ?
N1 Pd1 Cl1 93.2(2) . . ?
N1 Pd1 Cl2 175.9(2) . . ?
N2 Pd1 Cl1 173.50(19) . . ?
N2 Pd1 Cl2 96.10(18) . . ?
N2 Pd1 N1 80.8(3) . . ?
C1 N1 Pd1 126.2(6) . . ?
C1 N1 C5 119.5(7) . . ?
C5 N1 Pd1 114.3(5) . . ?
C6 N2 Pd1 111.8(5) . . ?
C12 N2 Pd1 138.5(5) . . ?
C12 N2 C6 108.4(7) . . ?
C11 N3 C7 121.7(7) . . ?
C12 N3 C7 109.6(7) . . ?
C12 N3 C11 128.7(7) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(9) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(8) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(9) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.0(8) . . ?
N1 C5 C6 114.2(7) . . ?
C4 C5 C6 125.7(8) . . ?
N2 C6 C5 117.9(7) . . ?
N2 C6 C7 109.4(7) . . ?
C7 C6 C5 132.6(7) . . ?
C6 C7 N3 103.7(7) . . ?
C8 C7 N3 118.5(8) . . ?
C8 C7 C6 137.7(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(9) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(9) . . ?
C11 C10 H10 119.6 . . ?
N3 C11 H11 120.7 . . ?
C10 C11 N3 118.6(9) . . ?
C10 C11 H11 120.7 . . ?
N2 C12 N3 108.9(7) . . ?
N2 C12 C13 128.7(7) . . ?
N3 C12 C13 122.1(7) . . ?
C14 C13 C12 118.4(8) . . ?
C18 C13 C12 123.5(8) . . ?
C18 C13 C14 118.0(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(9) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(10) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 Br1 119.3(6) . . ?
C17 C18 Br1 119.7(7) . . ?
C17 C18 C13 121.0(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
Pd1 N1 C1 C2 -178.1(6) . . . . ?
Pd1 N1 C5 C4 177.7(6) . . . . ?
Pd1 N1 C5 C6 -1.3(9) . . . . ?
Pd1 N2 C6 C5 -11.3(9) . . . . ?
Pd1 N2 C6 C7 166.2(5) . . . . ?
Pd1 N2 C12 N3 -163.2(6) . . . . ?
Pd1 N2 C12 C13 23.2(14) . . . . ?
N1 C1 C2 C3 -0.6(14) . . . . ?
N1 C5 C6 N2 8.6(11) . . . . ?
N1 C5 C6 C7 -168.3(8) . . . . ?
N2 C6 C7 N3 3.1(8) . . . . ?
N2 C6 C7 C8 -173.6(9) . . . . ?
N2 C12 C13 C14 79.7(11) . . . . ?
N2 C12 C13 C18 -103.2(11) . . . . ?
N3 C7 C8 C9 1.2(12) . . . . ?
N3 C12 C13 C14 -93.1(10) . . . . ?
N3 C12 C13 C18 84.0(11) . . . . ?
C1 N1 C5 C4 -1.0(12) . . . . ?
C1 N1 C5 C6 180.0(7) . . . . ?
C1 C2 C3 C4 1.3(14) . . . . ?
C2 C3 C4 C5 -1.9(13) . . . . ?
C3 C4 C5 N1 1.8(12) . . . . ?
C3 C4 C5 C6 -179.3(8) . . . . ?
C4 C5 C6 N2 -170.3(8) . . . . ?
C4 C5 C6 C7 12.8(15) . . . . ?
C5 N1 C1 C2 0.4(12) . . . . ?
C5 C6 C7 N3 -179.9(8) . . . . ?
C5 C6 C7 C8 3.5(17) . . . . ?
C6 N2 C12 N3 2.0(9) . . . . ?
C6 N2 C12 C13 -171.5(8) . . . . ?
C6 C7 C8 C9 177.5(10) . . . . ?
C7 N3 C11 C10 1.4(12) . . . . ?
C7 N3 C12 N2 -0.1(9) . . . . ?
C7 N3 C12 C13 174.0(7) . . . . ?
C7 C8 C9 C10 1.0(14) . . . . ?
C8 C9 C10 C11 -2.2(15) . . . . ?
C9 C10 C11 N3 0.9(14) . . . . ?
C11 N3 C7 C6 -179.9(7) . . . . ?
C11 N3 C7 C8 -2.4(11) . . . . ?
C11 N3 C12 N2 177.8(7) . . . . ?
C11 N3 C12 C13 -8.1(13) . . . . ?
C12 N2 C6 C5 179.2(7) . . . . ?
C12 N2 C6 C7 -3.3(9) . . . . ?
C12 N3 C7 C6 -1.8(9) . . . . ?
C12 N3 C7 C8 175.6(7) . . . . ?
C12 N3 C11 C10 -176.3(8) . . . . ?
C12 C13 C14 C15 179.1(8) . . . . ?
C12 C13 C18 Br1 2.6(12) . . . . ?
C12 C13 C18 C17 -179.2(8) . . . . ?
C13 C14 C15 C16 -0.4(14) . . . . ?
C14 C13 C18 Br1 179.7(6) . . . . ?
C14 C13 C18 C17 -2.0(13) . . . . ?
C14 C15 C16 C17 -1.0(17) . . . . ?
C15 C16 C17 C18 0.8(17) . . . . ?
C16 C17 C18 Br1 179.0(8) . . . . ?
C16 C17 C18 C13 0.7(15) . . . . ?
C18 C13 C14 C15 1.8(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.092 0.250 128.9 36.4 '1 dmf'
2 0.000 -0.092 0.750 128.9 37.5 '1 dmf'
3 0.500 0.408 0.750 128.9 37.5 '1 dmf'
4 0.500 0.592 0.250 128.9 36.4 '1 dmf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT342_2d                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03156 Ang.  
RESPONSE: This is due to the moderate resolution of the diffraction data.
;
####################################################################### 
# 
# 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_1g
_database_code_depnum_ccdc_archive 'CCDC 2454029'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29.322 Br2 N6 Ni O3, 2(Cl), 0.5[CH4O]'
_chemical_formula_sum            'C36 H30 Br2 Cl2 N6 Ni O3'
_chemical_formula_weight         884.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

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

_cell_length_a                   11.2189(17)
_cell_length_b                   12.5312(19)
_cell_length_c                   14.612(2)
_cell_angle_alpha                94.067(5)
_cell_angle_beta                 109.340(4)
_cell_angle_gamma                102.568(4)
_cell_volume                     1869.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      24.220
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.6981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35819
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2972
_reflns_number_total             6849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     1244
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.85 with sigma of 0.02
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 C33-C34
 1.4 with sigma of 0.02
 C17-C16
 1.4 with sigma of 0.02
 Br2A-O3
 2.5 with sigma of 0.02
 H2A-H2B
 1.34 with sigma of 0.04
 H3A-H3B
 1.34 with sigma of 0.04
 Br1-C36 \\sim Br4-C2A
 with sigma of 0.02
 C30-C31 \\sim C30-C38
 with sigma of 0.02
 Ni1-H2A \\sim Ni1-H2B
 with sigma of 0.02
 C31-C32 \\sim C38-C0
 with sigma of 0.02
 C31-C36 \\sim C38-C2A
 with sigma of 0.02
 C32-C33 \\sim C0-C39
 with sigma of 0.02
 C34-C33 \\sim C40-C39
 with sigma of 0.02
 C34-C35 \\sim C40-C37
 with sigma of 0.02
 C35-C36 \\sim C37-C2A
 with sigma of 0.02
 Br1-C31 \\sim Br4-C38
 with sigma of 0.04
 Br1-C35 \\sim Br4-C37
 with sigma of 0.04
 C30-C32 \\sim C30-C0
 with sigma of 0.04
 C30-C36 \\sim C30-C2A
 with sigma of 0.04
 C31-C33 \\sim C38-C39
 with sigma of 0.04
 C31-C35 \\sim C38-C37
 with sigma of 0.04
 C32-C34 \\sim C0-C40
 with sigma of 0.04
 C32-C36 \\sim C0-C2A
 with sigma of 0.04
 C34-C36 \\sim C40-C2A
 with sigma of 0.04
 C33-C35 \\sim C39-C37
 with sigma of 0.04
 C31-C32 \\sim C36-C35 \\sim C33-C34
 with sigma of 0.1
 C37-C38 \\sim C2A-C0 \\sim C40-C39
 with sigma of 0.1
 Ni1-H1A \\sim Ni1-H1B
 with sigma of 0.02
 Br2-C14 \\sim Br2A-C14A
 with sigma of 0.02
 C13-C18 \\sim C13-C18A
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 Br2-C13 \\sim Br2A-C13
 with sigma of 0.04
 Br2-C15 \\sim Br2A-C15A
 with sigma of 0.04
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C13-C17 \\sim C13-C17A
 with sigma of 0.04
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
3. Restrained planarity
 C34, C33, C32, C31, C36, C35
 with sigma of 0.1
4. Rigid bond restraints
 C13, C18, C15, C16, C17, C14A, C15A, C16A, C17A, Br2A, C14, C18A, Br2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C31) = Uanis(C32) = Uanis(C34) = Uanis(C33) = Uanis(C35) = Uanis(C36) =
Uanis(Br4) = Uanis(C2A) = Uanis(C37) = Uanis(C38) = Uanis(C0) = Uanis(C39) =
Uanis(C40) = Uanis(Br1)
Uanis(Cl2) = Uanis(Cl3)
Uanis(Br2A) = Uanis(C13) = Uanis(C18) = Uanis(C15) = Uanis(C16) = Uanis(C17) =
Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(Br2) = Uanis(C14)
= Uanis(C18A)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Br4)=Sof(C2A)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C0)=Sof(H0)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(H40)=1-FVAR(1)
 Sof(Br1)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=
 Sof(C35)=Sof(H35)=Sof(C36)=FVAR(1)
 Sof(Cl)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(C18A)=Sof(H18A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(Br2A)=1-FVAR(3)
 Sof(Br2)=Sof(C18)=Sof(H18)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(3)
 Fixed Sof: Cl3(0.5) Cl2(0.5)
8.a Free rotating group:
 O1(H1A,H1B)
8.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C4(H4), C11(H11), C19(H19), C27(H27), C1(H1), C28(H28),
 C8(H8), C3(H3), C32(H32), C21(H21), C29(H29), C20(H20), C18(H18), C2(H2),
 C10(H10), C9(H9), C15(H15), C34(H34), C33(H33), C16(H16), C35(H35), C17(H17),
 C37(H37), C0(H0), C39(H39), C40(H40), C18A(H18A), C15A(H15A), C16A(H16A),
 C17A(H17A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.21144(10) 0.78708(9) 0.70196(8) 0.0726(5) Uani 1 1 d D . . . .
Br1 Br 0.5983(3) 0.6170(3) 0.8706(3) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
Br2 Br 0.31002(17) 0.45910(14) 0.88960(12) 0.1126(6) Uani 0.761(2) 1 d D U P B
1
Cl1 Cl 0.2838(9) 0.7905(7) 0.4075(5) 0.142(4) Uani 0.655(17) 1 d . U P C 1
N1 N 0.0431(7) 0.6597(7) 0.6638(5) 0.0770(18) Uani 1 1 d . U . . .
N5 N 0.3003(7) 0.7723(6) 0.8487(5) 0.0734(17) Uani 1 1 d . U . . .
N2 N 0.2767(7) 0.6519(6) 0.6614(5) 0.0735(17) Uani 1 1 d . U . . .
O2 O 0.1204(7) 0.9011(6) 0.7441(5) 0.098(2) Uani 1 1 d D . . . .
H2A H 0.190(6) 0.943(7) 0.786(6) 0.147 Uiso 1 1 d D U . . .
H2B H 0.112(11) 0.933(7) 0.693(4) 0.147 Uiso 1 1 d D U . . .
O1 O 0.1389(8) 0.8179(7) 0.5551(6) 0.104(2) Uani 1 1 d G . . . .
H1A H 0.207079 0.849746 0.544547 0.156 Uiso 1 1 d DG U . . .
H1B H 0.100794 0.868813 0.558942 0.156 Uiso 1 1 d DG U . . .
N4 N 0.3814(8) 0.9134(6) 0.7407(6) 0.0819(19) Uani 1 1 d . U . . .
N3 N 0.3668(8) 0.5185(7) 0.6399(6) 0.084(2) Uani 1 1 d . U . . .
N6 N 0.3903(8) 0.7293(6) 0.9938(5) 0.0817(18) Uani 1 1 d . U . . .
C23 C 0.0532(8) 0.5550(8) 0.6373(6) 0.076(2) Uani 1 1 d . U . . .
C24 C 0.1861(8) 0.5531(8) 0.6421(6) 0.0698(19) Uani 1 1 d . U . . .
C25 C 0.2341(10) 0.4672(8) 0.6266(6) 0.079(2) Uani 1 1 d . U . . .
C30 C 0.3882(9) 0.6296(9) 0.6601(7) 0.086(2) Uani 1 1 d D U . . .
C6 C 0.4242(9) 0.8415(8) 0.8901(7) 0.078(2) Uani 1 1 d . U . . .
Cl3 Cl 0.0305(17) 1.0361(11) 0.5826(14) 0.266(5) Uani 0.5 1 d . . P . .
C12 C 0.2830(9) 0.7038(8) 0.9133(7) 0.077(2) Uani 1 1 d . U . . .
C22 C -0.0547(9) 0.4638(10) 0.6117(7) 0.096(3) Uani 1 1 d . U . . .
H22 H -0.048214 0.392349 0.596829 0.115 Uiso 1 1 calc R U . . .
C5 C 0.4682(9) 0.9218(7) 0.8323(8) 0.080(2) Uani 1 1 d . U . . .
C13 C 0.1681(12) 0.6103(10) 0.8986(9) 0.1126(6) Uani 1 1 d D U . . .
C31 C 0.5200(15) 0.7049(16) 0.6940(13) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
C7 C 0.4846(9) 0.8172(8) 0.9819(7) 0.084(2) Uani 1 1 d . U . . .
C26 C 0.1974(11) 0.3490(8) 0.6054(6) 0.091(3) Uani 1 1 d . U . . .
H26 H 0.113260 0.311088 0.598905 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5857(10) 0.9999(8) 0.8693(9) 0.099(3) Uani 1 1 d . U . . .
H4 H 0.644414 1.005062 0.932722 0.119 Uiso 1 1 calc R U . . .
C11 C 0.4129(12) 0.6812(10) 1.0765(7) 0.105(3) Uani 1 1 d . U . . .
H11 H 0.350017 0.623261 1.082984 0.126 Uiso 1 1 calc R U . . .
C19 C -0.0748(9) 0.6696(11) 0.6584(8) 0.102(3) Uani 1 1 d . U . . .
H19 H -0.083194 0.739880 0.675293 0.122 Uiso 1 1 calc R U . . .
C27 C 0.2804(12) 0.2911(10) 0.5945(8) 0.106(3) Uani 1 1 d . U . . .
H27 H 0.254072 0.214187 0.580940 0.127 Uiso 1 1 calc R U . . .
C1 C 0.4094(12) 0.9856(9) 0.6810(10) 0.105(3) Uani 1 1 d . U . . .
H1 H 0.350496 0.981078 0.617823 0.126 Uiso 1 1 calc R U . . .
C28 C 0.4141(13) 0.3503(10) 0.6041(9) 0.112(3) Uani 1 1 d . U . . .
H28 H 0.471025 0.310668 0.594013 0.134 Uiso 1 1 calc R U . . .
C8 C 0.6055(10) 0.8579(10) 1.0570(9) 0.105(3) Uani 1 1 d . U . . .
H8 H 0.669228 0.915875 1.051565 0.126 Uiso 1 1 calc R U . . .
C3 C 0.6111(13) 1.0728(10) 0.8031(12) 0.114(3) Uani 1 1 d . U . . .
H3 H 0.690196 1.126451 0.823797 0.137 Uiso 1 1 calc R U . . .
C32 C 0.5429(16) 0.7794(14) 0.6259(14) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
H32 H 0.478464 0.774875 0.565073 0.132 Uiso 0.687(8) 1 calc R U P A 1
C21 C -0.1761(11) 0.4853(13) 0.6095(9) 0.117(4) Uani 1 1 d . U . . .
H21 H -0.250513 0.426976 0.592928 0.140 Uiso 1 1 calc R U . . .
C29 C 0.4535(11) 0.4599(10) 0.6271(8) 0.103(3) Uani 1 1 d . U . . .
H29 H 0.538290 0.497034 0.634557 0.124 Uiso 1 1 calc R U . . .
C20 C -0.1824(11) 0.5849(14) 0.6303(9) 0.115(4) Uani 1 1 d . U . . .
H20 H -0.262323 0.598375 0.625820 0.138 Uiso 1 1 calc R U . . .
C18 C 0.0444(16) 0.6482(14) 0.8990(13) 0.1126(6) Uani 0.761(2) 1 d D U P B 1
H18 H 0.045592 0.721949 0.913469 0.135 Uiso 0.761(2) 1 calc R U P B 1
C14 C 0.1593(17) 0.5059(14) 0.8876(14) 0.1126(6) Uani 0.761(2) 1 d D U P B 1
C2 C 0.5288(14) 1.0672(11) 0.7162(12) 0.121(4) Uani 1 1 d . U . . .
H2 H 0.548431 1.117558 0.676260 0.145 Uiso 1 1 calc R U . . .
C10 C 0.5329(13) 0.7219(12) 1.1501(9) 0.120(4) Uani 1 1 d . U . . .
H10 H 0.551804 0.691197 1.207661 0.144 Uiso 1 1 calc R U . . .
C9 C 0.6258(14) 0.8080(10) 1.1396(9) 0.122(4) Uani 1 1 d . U . . .
H9 H 0.705826 0.833351 1.190921 0.146 Uiso 1 1 calc R U . . .
C15 C 0.0380(18) 0.4177(15) 0.8720(13) 0.1126(6) Uani 0.761(2) 1 d D U P B 1
H15 H 0.034857 0.342726 0.865174 0.135 Uiso 0.761(2) 1 calc R U P B 1
C34 C 0.7532(16) 0.8529(15) 0.7483(14) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
H34 H 0.834087 0.903902 0.767446 0.132 Uiso 0.687(8) 1 calc R U P A 1
C33 C 0.6622(17) 0.8570(15) 0.6531(13) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
H33 H 0.681755 0.907539 0.613286 0.132 Uiso 0.687(8) 1 calc R U P A 1
C16 C -0.0609(16) 0.4537(13) 0.8688(14) 0.1126(6) Uani 0.761(2) 1 d D U P B 1
H16 H -0.136917 0.400216 0.860841 0.135 Uiso 0.761(2) 1 calc R U P B 1
C35 C 0.7383(15) 0.7888(15) 0.8104(15) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
H35 H 0.802357 0.794425 0.871666 0.132 Uiso 0.687(8) 1 calc R U P A 1
C17 C -0.0692(17) 0.5610(13) 0.8755(13) 0.1126(6) Uani 0.761(2) 1 d D U P B 1
H17 H -0.149770 0.576421 0.864668 0.135 Uiso 0.761(2) 1 calc R U P B 1
Cl2 Cl 0.0044(17) 1.1293(11) 0.9135(14) 0.266(5) Uani 0.5 1 d . . P . .
C36 C 0.6184(15) 0.7097(17) 0.7788(14) 0.1103(10) Uani 0.687(8) 1 d D U P A 1
Br4 Br 0.6171(7) 0.6463(7) 0.8369(6) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
C2A C 0.609(2) 0.738(3) 0.743(2) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
C37 C 0.728(3) 0.803(3) 0.751(3) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
H37 H 0.805459 0.802235 0.799600 0.132 Uiso 0.313(8) 1 calc R U P A 2
C38 C 0.502(2) 0.713(3) 0.661(2) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
C0 C 0.494(3) 0.786(3) 0.588(2) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
H0 H 0.415397 0.781900 0.537401 0.132 Uiso 0.313(8) 1 calc R U P A 2
C39 C 0.609(3) 0.862(3) 0.595(3) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
H39 H 0.615187 0.906427 0.548010 0.132 Uiso 0.313(8) 1 calc R U P A 2
C40 C 0.723(3) 0.866(3) 0.686(3) 0.1103(10) Uani 0.313(8) 1 d D U P A 2
H40 H 0.798681 0.920983 0.696473 0.132 Uiso 0.313(8) 1 calc R U P A 2
Cl Cl 0.1897(19) 0.8324(11) 0.3760(11) 0.141(7) Uani 0.345(17) 1 d . U P C 2
O3 O 0.1075(8) 0.9419(8) 0.9438(6) 0.141(4) Uani 1 1 d D . . . .
H3A H 0.126(17) 0.916(12) 0.896(8) 0.211 Uiso 1 1 d D U . . .
H3B H 0.084(19) 1.000(10) 0.924(12) 0.211 Uiso 1 1 d D U . . .
C18A C 0.192(4) 0.492(3) 0.879(5) 0.1126(6) Uani 0.239(2) 1 d D U P B 2
H18A H 0.272459 0.482533 0.879570 0.135 Uiso 0.239(2) 1 calc R U P B 2
C14A C 0.052(3) 0.611(2) 0.888(4) 0.1126(6) Uani 0.239(2) 1 d D U P B 2
C15A C -0.058(4) 0.513(2) 0.876(4) 0.1126(6) Uani 0.239(2) 1 d D U P B 2
H15A H -0.138192 0.519399 0.878408 0.135 Uiso 0.239(2) 1 calc R U P B 2
C16A C -0.032(4) 0.421(3) 0.861(4) 0.1126(6) Uani 0.239(2) 1 d D U P B 2
H16A H -0.100355 0.358367 0.848780 0.135 Uiso 0.239(2) 1 calc R U P B 2
C17A C 0.084(4) 0.403(3) 0.862(4) 0.1126(6) Uani 0.239(2) 1 d D U P B 2
H17A H 0.090693 0.330838 0.851148 0.135 Uiso 0.239(2) 1 calc R U P B 2
Br2A Br 0.0525(5) 0.7522(4) 0.9427(4) 0.1126(6) Uani 0.239(2) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.071(7) . ?
Ni1 N5 2.085(7) . ?
Ni1 N2 2.108(7) . ?
Ni1 O2 2.095(7) . ?
Ni1 O1 2.124(7) . ?
Ni1 N4 2.075(8) . ?
Br1 C36 1.87(2) . ?
Br2 C14 1.898(15) . ?
N1 C23 1.380(13) . ?
N1 C19 1.333(11) . ?
N5 C6 1.376(11) . ?
N5 C12 1.352(12) . ?
N2 C24 1.363(10) . ?
N2 C30 1.344(11) . ?
O2 H2A 0.85(2) . ?
O2 H2B 0.86(2) . ?
O1 H1A 0.8496 . ?
O1 H1B 0.8497 . ?
N4 C5 1.350(12) . ?
N4 C1 1.359(13) . ?
N3 C25 1.428(12) . ?
N3 C30 1.355(12) . ?
N3 C29 1.390(13) . ?
N6 C12 1.332(11) . ?
N6 C7 1.416(13) . ?
N6 C11 1.362(12) . ?
C23 C24 1.475(12) . ?
C23 C22 1.396(13) . ?
C24 C25 1.341(13) . ?
C25 C26 1.430(14) . ?
C30 C31 1.472(17) . ?
C30 C38 1.46(2) . ?
C6 C5 1.468(14) . ?
C6 C7 1.376(13) . ?
Cl3 Cl3 2.33(4) 2_576 ?
C12 C13 1.485(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.436(17) . ?
C5 C4 1.370(13) . ?
C13 C18 1.563(18) . ?
C13 C14 1.286(19) . ?
C13 C18A 1.59(2) . ?
C13 C14A 1.26(3) . ?
C31 C32 1.46(2) . ?
C31 C36 1.35(2) . ?
C7 C8 1.392(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.340(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.431(17) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.344(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.477(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.406(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.329(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(17) . ?
C3 H3 0.9300 . ?
C3 C2 1.285(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.39(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.286(19) . ?
C29 H29 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.41(2) . ?
C14 C15 1.49(2) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.383(19) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.27(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.440(16) . ?
C34 C35 1.28(3) . ?
C33 H33 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.367(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(19) . ?
C17 H17 0.9300 . ?
Br4 C2A 1.85(2) . ?
C2A C37 1.36(2) . ?
C2A C38 1.34(2) . ?
C37 H37 0.9300 . ?
C37 C40 1.26(3) . ?
C38 C0 1.45(2) . ?
C0 H0 0.9300 . ?
C0 C39 1.40(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.49(2) . ?
C40 H40 0.9300 . ?
O3 H3A 0.85(2) . ?
O3 H3B 0.86(2) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.40(3) . ?
C14A C15A 1.49(3) . ?
C14A Br2A 1.89(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.27(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.36(2) . ?
C17A H17A 0.9300 . ?

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 Ni1 N5 100.0(3) . . ?
N1 Ni1 N2 78.9(3) . . ?
N1 Ni1 O2 91.9(3) . . ?
N1 Ni1 O1 86.5(3) . . ?
N1 Ni1 N4 179.3(3) . . ?
N5 Ni1 N2 88.7(3) . . ?
N5 Ni1 O2 90.0(3) . . ?
N5 Ni1 O1 173.5(3) . . ?
N2 Ni1 O1 92.9(3) . . ?
O2 Ni1 N2 170.3(3) . . ?
O2 Ni1 O1 89.4(3) . . ?
N4 Ni1 N5 79.6(3) . . ?
N4 Ni1 N2 100.5(3) . . ?
N4 Ni1 O2 88.7(3) . . ?
N4 Ni1 O1 93.9(3) . . ?
C23 N1 Ni1 116.6(6) . . ?
C19 N1 Ni1 126.4(8) . . ?
C19 N1 C23 117.0(9) . . ?
C6 N5 Ni1 112.1(6) . . ?
C12 N5 Ni1 139.3(6) . . ?
C12 N5 C6 107.6(8) . . ?
C24 N2 Ni1 113.1(6) . . ?
C30 N2 Ni1 139.0(6) . . ?
C30 N2 C24 107.2(8) . . ?
Ni1 O2 H2A 96(7) . . ?
Ni1 O2 H2B 95(7) . . ?
H2A O2 H2B 102(5) . . ?
Ni1 O1 H1A 104.0 . . ?
Ni1 O1 H1B 103.8 . . ?
H1A O1 H1B 104.5 . . ?
C5 N4 Ni1 115.8(6) . . ?
C5 N4 C1 119.4(10) . . ?
C1 N4 Ni1 124.8(8) . . ?
C30 N3 C25 109.0(8) . . ?
C30 N3 C29 127.6(9) . . ?
C29 N3 C25 123.3(9) . . ?
C12 N6 C7 109.5(8) . . ?
C12 N6 C11 128.0(10) . . ?
C11 N6 C7 122.6(9) . . ?
N1 C23 C24 112.9(8) . . ?
N1 C23 C22 120.6(9) . . ?
C22 C23 C24 126.4(10) . . ?
N2 C24 C23 117.9(8) . . ?
C25 C24 N2 112.1(8) . . ?
C25 C24 C23 129.9(9) . . ?
N3 C25 C26 115.3(9) . . ?
C24 C25 N3 103.3(8) . . ?
C24 C25 C26 141.3(10) . . ?
N2 C30 N3 108.3(8) . . ?
N2 C30 C31 128.3(11) . . ?
N2 C30 C38 124(2) . . ?
N3 C30 C31 122.3(11) . . ?
N3 C30 C38 127(2) . . ?
N5 C6 C5 118.0(8) . . ?
N5 C6 C7 109.5(9) . . ?
C7 C6 C5 132.5(9) . . ?
N5 C12 C13 127.3(9) . . ?
N6 C12 N5 109.1(9) . . ?
N6 C12 C13 123.5(9) . . ?
C23 C22 H22 121.5 . . ?
C23 C22 C21 116.9(12) . . ?
C21 C22 H22 121.5 . . ?
N4 C5 C6 113.9(8) . . ?
N4 C5 C4 123.4(10) . . ?
C4 C5 C6 122.6(10) . . ?
C12 C13 C18 113.5(10) . . ?
C12 C13 C18A 113.8(17) . . ?
C14 C13 C12 128.7(11) . . ?
C14 C13 C18 117.9(13) . . ?
C14A C13 C12 130.0(16) . . ?
C14A C13 C18A 116(2) . . ?
C32 C31 C30 114.7(13) . . ?
C36 C31 C30 126.6(17) . . ?
C36 C31 C32 118.7(16) . . ?
C6 C7 N6 104.3(8) . . ?
C6 C7 C8 135.9(11) . . ?
C8 C7 N6 119.7(10) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.1(11) . . ?
C27 C26 H26 119.0 . . ?
C5 C4 H4 122.5 . . ?
C5 C4 C3 114.9(11) . . ?
C3 C4 H4 122.5 . . ?
N6 C11 H11 121.4 . . ?
N6 C11 C10 117.1(12) . . ?
C10 C11 H11 121.4 . . ?
N1 C19 H19 117.8 . . ?
N1 C19 C20 124.3(13) . . ?
C20 C19 H19 117.8 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(11) . . ?
C28 C27 H27 120.3 . . ?
N4 C1 H1 120.5 . . ?
N4 C1 C2 119.0(13) . . ?
C2 C1 H1 120.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(11) . . ?
C29 C28 H28 119.9 . . ?
C7 C8 H8 121.7 . . ?
C9 C8 C7 116.6(12) . . ?
C9 C8 H8 121.7 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.6(12) . . ?
C2 C3 H3 118.7 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(17) . . ?
C33 C32 H32 120.5 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(12) . . ?
C20 C21 H21 119.9 . . ?
N3 C29 H29 120.3 . . ?
C28 C29 N3 119.4(11) . . ?
C28 C29 H29 120.3 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(13) . . ?
C21 C20 H20 119.6 . . ?
C13 C18 H18 122.8 . . ?
C17 C18 C13 114.3(12) . . ?
C17 C18 H18 122.8 . . ?
C13 C14 Br2 118.2(12) . . ?
C13 C14 C15 124.6(14) . . ?
C15 C14 Br2 117.2(11) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(14) . . ?
C3 C2 H2 119.7 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.9(12) . . ?
C9 C10 H10 119.5 . . ?
C8 C9 C10 123.1(12) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C14 C15 H15 122.7 . . ?
C16 C15 C14 114.5(16) . . ?
C16 C15 H15 122.7 . . ?
C33 C34 H34 115.5 . . ?
C35 C34 H34 115.5 . . ?
C35 C34 C33 129.1(19) . . ?
C32 C33 C34 114.4(17) . . ?
C32 C33 H33 122.8 . . ?
C34 C33 H33 122.8 . . ?
C15 C16 H16 115.9 . . ?
C15 C16 C17 128.1(17) . . ?
C17 C16 H16 115.9 . . ?
C34 C35 H35 122.7 . . ?
C34 C35 C36 114.7(19) . . ?
C36 C35 H35 122.7 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(15) . . ?
C16 C17 H17 120.0 . . ?
C31 C36 Br1 121.8(13) . . ?
C31 C36 C35 124(2) . . ?
C35 C36 Br1 114.0(14) . . ?
C37 C2A Br4 114(2) . . ?
C38 C2A Br4 118.3(18) . . ?
C38 C2A C37 125(3) . . ?
C2A C37 H37 122.8 . . ?
C40 C37 C2A 114(3) . . ?
C40 C37 H37 122.8 . . ?
C2A C38 C30 118(2) . . ?
C2A C38 C0 119(2) . . ?
C0 C38 C30 122(2) . . ?
C38 C0 H0 121.6 . . ?
C39 C0 C38 117(2) . . ?
C39 C0 H0 121.6 . . ?
C0 C39 H39 122.7 . . ?
C0 C39 C40 115(2) . . ?
C40 C39 H39 122.7 . . ?
C37 C40 C39 127(3) . . ?
C37 C40 H40 116.3 . . ?
C39 C40 H40 116.3 . . ?
H3A O3 H3B 102(5) . . ?
C13 C18A H18A 122.7 . . ?
C17A C18A C13 115(2) . . ?
C17A C18A H18A 122.7 . . ?
C13 C14A C15A 127(2) . . ?
C13 C14A Br2A 108.3(18) . . ?
C15A C14A Br2A 120(2) . . ?
C14A C15A H15A 123.3 . . ?
C16A C15A C14A 113(3) . . ?
C16A C15A H15A 123.3 . . ?
C15A C16A H16A 115.9 . . ?
C15A C16A C17A 128(3) . . ?
C17A C16A H16A 115.9 . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A C18A 120(3) . . ?
C16A C17A H17A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C23 C24 0.6(9) . . . . ?
Ni1 N1 C23 C22 179.1(6) . . . . ?
Ni1 N1 C19 C20 177.8(8) . . . . ?
Ni1 N5 C6 C5 7.1(9) . . . . ?
Ni1 N5 C6 C7 -171.6(6) . . . . ?
Ni1 N5 C12 N6 168.2(6) . . . . ?
Ni1 N5 C12 C13 -8.9(14) . . . . ?
Ni1 N2 C24 C23 8.8(9) . . . . ?
Ni1 N2 C24 C25 -173.4(6) . . . . ?
Ni1 N2 C30 N3 169.5(7) . . . . ?
Ni1 N2 C30 C31 1.6(18) . . . . ?
Ni1 N2 C30 C38 -21(2) . . . . ?
Ni1 N4 C5 C6 -2.1(9) . . . . ?
Ni1 N4 C5 C4 179.5(7) . . . . ?
Ni1 N4 C1 C2 -179.6(8) . . . . ?
Br2 C14 C15 C16 -178.3(14) . . . . ?
N1 C23 C24 N2 -6.4(10) . . . . ?
N1 C23 C24 C25 176.3(9) . . . . ?
N1 C23 C22 C21 3.2(13) . . . . ?
N1 C19 C20 C21 2.5(19) . . . . ?
N5 C6 C5 N4 -3.5(11) . . . . ?
N5 C6 C5 C4 174.9(8) . . . . ?
N5 C6 C7 N6 0.0(9) . . . . ?
N5 C6 C7 C8 -179.3(11) . . . . ?
N5 C12 C13 C18 -71.9(14) . . . . ?
N5 C12 C13 C14 109.3(18) . . . . ?
N5 C12 C13 C18A 105(3) . . . . ?
N5 C12 C13 C14A -66(4) . . . . ?
N2 C24 C25 N3 1.3(10) . . . . ?
N2 C24 C25 C26 179.0(11) . . . . ?
N2 C30 C31 C32 -78.9(18) . . . . ?
N2 C30 C31 C36 102(2) . . . . ?
N2 C30 C38 C2A 110(3) . . . . ?
N2 C30 C38 C0 -57(4) . . . . ?
N4 C5 C4 C3 -0.4(14) . . . . ?
N4 C1 C2 C3 0.8(18) . . . . ?
N3 C25 C26 C27 -2.8(13) . . . . ?
N3 C30 C31 C32 114.7(15) . . . . ?
N3 C30 C31 C36 -64(2) . . . . ?
N3 C30 C38 C2A -83(4) . . . . ?
N3 C30 C38 C0 111(4) . . . . ?
N6 C12 C13 C18 111.5(12) . . . . ?
N6 C12 C13 C14 -67.3(19) . . . . ?
N6 C12 C13 C18A -72(3) . . . . ?
N6 C12 C13 C14A 117(3) . . . . ?
N6 C7 C8 C9 0.4(14) . . . . ?
N6 C11 C10 C9 -0.1(17) . . . . ?
C23 N1 C19 C20 0.8(14) . . . . ?
C23 C24 C25 N3 178.7(8) . . . . ?
C23 C24 C25 C26 -3.6(19) . . . . ?
C23 C22 C21 C20 0.1(17) . . . . ?
C24 N2 C30 N3 0.2(10) . . . . ?
C24 N2 C30 C31 -167.8(12) . . . . ?
C24 N2 C30 C38 169.4(16) . . . . ?
C24 C23 C22 C21 -178.5(9) . . . . ?
C24 C25 C26 C27 179.7(11) . . . . ?
C25 N3 C30 N2 0.6(11) . . . . ?
C25 N3 C30 C31 169.4(11) . . . . ?
C25 N3 C30 C38 -168.2(15) . . . . ?
C25 N3 C29 C28 -2.0(16) . . . . ?
C25 C26 C27 C28 -0.3(16) . . . . ?
C30 N2 C24 C23 -178.7(8) . . . . ?
C30 N2 C24 C25 -1.0(10) . . . . ?
C30 N3 C25 C24 -1.2(10) . . . . ?
C30 N3 C25 C26 -179.5(8) . . . . ?
C30 N3 C29 C28 -177.7(10) . . . . ?
C30 C31 C32 C33 177.0(14) . . . . ?
C30 C31 C36 Br1 -1(3) . . . . ?
C30 C31 C36 C35 -174.8(17) . . . . ?
C30 C38 C0 C39 -179(3) . . . . ?
C6 N5 C12 N6 1.2(9) . . . . ?
C6 N5 C12 C13 -175.8(8) . . . . ?
C6 C5 C4 C3 -178.7(8) . . . . ?
C6 C7 C8 C9 179.6(11) . . . . ?
C12 N5 C6 C5 178.0(7) . . . . ?
C12 N5 C6 C7 -0.7(9) . . . . ?
C12 N6 C7 C6 0.7(9) . . . . ?
C12 N6 C7 C8 -179.8(9) . . . . ?
C12 N6 C11 C10 179.5(10) . . . . ?
C12 C13 C18 C17 174.1(13) . . . . ?
C12 C13 C14 Br2 0(2) . . . . ?
C12 C13 C14 C15 -179.3(14) . . . . ?
C12 C13 C18A C17A -178(4) . . . . ?
C12 C13 C14A C15A -178(4) . . . . ?
C12 C13 C14A Br2A -23(5) . . . . ?
C22 C23 C24 N2 175.2(8) . . . . ?
C22 C23 C24 C25 -2.1(14) . . . . ?
C22 C21 C20 C19 -3(2) . . . . ?
C5 N4 C1 C2 0.2(14) . . . . ?
C5 C6 C7 N6 -178.5(9) . . . . ?
C5 C6 C7 C8 2.2(19) . . . . ?
C5 C4 C3 C2 1.5(17) . . . . ?
C13 C18 C17 C16 9(2) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C13 C18A C17A C16A 1(8) . . . . ?
C13 C14A C15A C16A -11(8) . . . . ?
C31 C32 C33 C34 1.2(15) . . . . ?
C7 N6 C12 N5 -1.2(10) . . . . ?
C7 N6 C12 C13 175.9(8) . . . . ?
C7 N6 C11 C10 0.3(14) . . . . ?
C7 C6 C5 N4 174.9(9) . . . . ?
C7 C6 C5 C4 -6.7(15) . . . . ?
C7 C8 C9 C10 -0.2(17) . . . . ?
C26 C27 C28 C29 2.6(17) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
C11 N6 C12 N5 179.5(9) . . . . ?
C11 N6 C12 C13 -3.3(14) . . . . ?
C11 N6 C7 C6 -179.9(8) . . . . ?
C11 N6 C7 C8 -0.5(13) . . . . ?
C11 C10 C9 C8 0.0(19) . . . . ?
C19 N1 C23 C24 177.8(7) . . . . ?
C19 N1 C23 C22 -3.6(12) . . . . ?
C27 C28 C29 N3 -1.4(18) . . . . ?
C1 N4 C5 C6 178.0(8) . . . . ?
C1 N4 C5 C4 -0.3(13) . . . . ?
C32 C31 C36 Br1 -179.8(13) . . . . ?
C32 C31 C36 C35 6(3) . . . . ?
C29 N3 C25 C24 -177.5(9) . . . . ?
C29 N3 C25 C26 4.1(13) . . . . ?
C29 N3 C30 N2 176.8(9) . . . . ?
C29 N3 C30 C31 -14.4(18) . . . . ?
C29 N3 C30 C38 8(2) . . . . ?
C18 C13 C14 Br2 -178.8(11) . . . . ?
C18 C13 C14 C15 2(3) . . . . ?
C14 C13 C18 C17 -7(2) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 -7(3) . . . . ?
C34 C35 C36 Br1 -179.9(12) . . . . ?
C34 C35 C36 C31 -5(3) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C35 C34 C33 C32 -0.7(17) . . . . ?
C36 C31 C32 C33 -4(2) . . . . ?
Br4 C2A C37 C40 180(3) . . . . ?
Br4 C2A C38 C30 12(5) . . . . ?
Br4 C2A C38 C0 179(3) . . . . ?
C2A C37 C40 C39 -11(6) . . . . ?
C2A C38 C0 C39 14(6) . . . . ?
C37 C2A C38 C30 172(4) . . . . ?
C37 C2A C38 C0 -22(7) . . . . ?
C38 C2A C37 C40 20(6) . . . . ?
C38 C0 C39 C40 -7(5) . . . . ?
C0 C39 C40 C37 6(6) . . . . ?
C18A C13 C14A C15A 11(7) . . . . ?
C18A C13 C14A Br2A 167(3) . . . . ?
C14A C13 C18A C17A -6(6) . . . . ?
C14A C15A C16A C17A 4(9) . . . . ?
C15A C16A C17A C18A -1(9) . . . . ?
Br2A C14A C15A C16A -164(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_1g                  
;
PROBLEM: Hirshfeld Test Diff for    C12      --C13      .        9.8 s.u.  
RESPONSE: This was due to low diffraction data and disordered molecule.
;
_vrf_PLAT341_1g                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0171 Ang.  
RESPONSE: Poor data quality and disorder in part of molecule.
;
_vrf_PLAT417_1g                  
;
PROBLEM: Short Inter D-H..H-D       H2A      ..H3A      .       1.99 Ang.  
RESPONSE: Due to modelled disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2525955'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        75A7Cu
_chemical_formula_moiety         'C32 H18 Cu N4 O4'
_chemical_formula_sum            'C32 H18 Cu N4 O4'
_chemical_formula_weight         586.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCu
_chemical_oxdiff_usercomment     Mo
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'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   18.832(3)
_cell_length_b                   8.2583(9)
_cell_length_c                   18.462(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.054(19)
_cell_angle_gamma                90
_cell_volume                     2533.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0340
_cell_measurement_theta_min      2.5440
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.2104
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8541
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -35.00   1.00   25.07    --  -17.48-178.00-180.00   31
  2  ω    -35.00  41.00   1.00   25.07    --   20.61 -57.00   0.00   76
  3  ω     -1.00  93.00   1.00   25.07    --   20.61  38.00-180.00   94
  4  ω     69.00  97.00   1.00   25.07    --   20.61 178.00-150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257021000
_diffrn_orient_matrix_UB_12      -0.0297514000
_diffrn_orient_matrix_UB_13      0.0153421000
_diffrn_orient_matrix_UB_21      -0.0256723000
_diffrn_orient_matrix_UB_22      0.0678097000
_diffrn_orient_matrix_UB_23      -0.0169563000
_diffrn_orient_matrix_UB_31      -0.0224159000
_diffrn_orient_matrix_UB_32      -0.0435462000
_diffrn_orient_matrix_UB_33      -0.0369793000
_diffrn_oxdiff_ac4_digest_frames 
;
01bccc641bd3ed6d5fe5ffacca8b9432940002798e6
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2001
_reflns_number_total             4349
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.2158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28332(6) 0.79528(11) 0.67255(6) 0.0469(4) Uani 1 1 d . U . A 4
O1 O 0.6178(3) 0.9868(6) 0.8606(3) 0.0579(15) Uani 1 1 d . U . A 4
O2 O 0.6449(3) 1.0625(6) 0.7612(3) 0.0543(14) Uani 1 1 d . U . A 4
O4 O -0.0446(4) 0.4816(9) 0.6576(4) 0.096(2) Uani 1 1 d . U . A 4
N2 N 0.2612(4) 0.8056(6) 0.5525(4) 0.0413(15) Uani 1 1 d . U . A 4
N4 N 0.2579(4) 0.9889(7) 0.7267(4) 0.0493(17) Uani 1 1 d . U . A 4
N1 N 0.3877(4) 0.8778(6) 0.6904(4) 0.0392(15) Uani 1 1 d . U . A 4
O3 O 0.0105(4) 0.3492(7) 0.5923(4) 0.0723(18) Uani 1 1 d . U . A 4
N3 N 0.1819(4) 0.7104(6) 0.6635(4) 0.0397(15) Uani 1 1 d . U . A 4
C1 C 0.1939(5) 0.7661(9) 0.4831(5) 0.052(2) Uani 1 1 d . U . A 4
H1 H 0.151826 0.718419 0.488472 0.063 Uiso 1 1 calc R U . A 4
C2 C 0.1837(6) 0.7915(9) 0.4067(5) 0.058(2) Uani 1 1 d . U . A 4
H2 H 0.136733 0.758744 0.361004 0.069 Uiso 1 1 calc R U . A 4
C3 C 0.2449(6) 0.8678(9) 0.3976(5) 0.058(2) Uani 1 1 d . U . A 4
H3 H 0.239293 0.888406 0.345650 0.069 Uiso 1 1 calc R U . A 4
C4 C 0.3147(5) 0.9126(9) 0.4676(5) 0.053(2) Uani 1 1 d . U . A 4
H4 H 0.356429 0.965359 0.463655 0.063 Uiso 1 1 calc R U . A 4
C5 C 0.3200(5) 0.8770(8) 0.5418(5) 0.0428(19) Uani 1 1 d . U . A 4
C6 C 0.3927(5) 0.9076(8) 0.6207(5) 0.0433(19) Uani 1 1 d . U . A 4
C7 C 0.4689(5) 0.9650(8) 0.6379(5) 0.046(2) Uani 1 1 d . U . A 4
H7 H 0.486497 0.998722 0.600991 0.055 Uiso 1 1 calc R U . A 4
C8 C 0.5128(5) 0.9598(9) 0.7244(5) 0.047(2) Uani 1 1 d . U . A 4
C9 C 0.5947(5) 1.0076(9) 0.7793(6) 0.050(2) Uani 1 1 d . U . A 4
C10 C 0.4618(5) 0.9052(8) 0.7562(5) 0.0396(18) Uani 1 1 d . U . A 4
C11 C 0.4902(5) 0.8838(9) 0.8413(5) 0.046(2) Uani 1 1 d . U . A 4
C12 C 0.5723(5) 0.9250(9) 0.8924(5) 0.053(2) Uani 1 1 d . U . A 4
C13 C 0.5652(7) 0.8362(11) 1.0110(5) 0.073(3) Uani 1 1 d . U . A 4
H13 H 0.590270 0.818025 1.067298 0.088 Uiso 1 1 calc R U . A 4
C14 C 0.6076(6) 0.8985(10) 0.9756(6) 0.070(3) Uani 1 1 d . U . A 4
H14 H 0.661600 0.923934 1.008075 0.084 Uiso 1 1 calc R U . A 4
C15 C 0.4833(6) 0.7988(10) 0.9631(6) 0.067(3) Uani 1 1 d . U . A 4
H15 H 0.453992 0.757744 0.987755 0.081 Uiso 1 1 calc R U . A 4
C16 C 0.4469(5) 0.8227(9) 0.8801(5) 0.055(2) Uani 1 1 d . U . A 4
H16 H 0.392543 0.798253 0.848766 0.065 Uiso 1 1 calc R U . A 4
C17 C 0.2980(6) 1.1318(9) 0.7516(5) 0.058(2) Uani 1 1 d . U . A 4
H17 H 0.345301 1.146976 0.748332 0.070 Uiso 1 1 calc R U . A 4
C18 C 0.2696(6) 1.2547(10) 0.7816(5) 0.064(2) Uani 1 1 d . U . A 4
H18 H 0.294882 1.355130 0.794126 0.076 Uiso 1 1 calc R U . A 4
C19 C 0.2036(7) 1.2265(11) 0.7926(6) 0.071(3) Uani 1 1 d . U . A 4
H19 H 0.187681 1.304743 0.818186 0.086 Uiso 1 1 calc R U . A 4
C20 C 0.1601(6) 1.0840(10) 0.7663(5) 0.061(2) Uani 1 1 d . U . A 4
H20 H 0.114033 1.065656 0.771487 0.073 Uiso 1 1 calc R U . A 4
C21 C 0.1894(5) 0.9699(10) 0.7317(4) 0.046(2) Uani 1 1 d . U . A 4
C22 C 0.1483(5) 0.8150(8) 0.6990(4) 0.0403(19) Uani 1 1 d . U . A 4
C23 C 0.0815(5) 0.7490(10) 0.6966(5) 0.053(2) Uani 1 1 d . U . A 4
H23 H 0.048872 0.794089 0.716648 0.063 Uiso 1 1 calc R U . A 4
C24 C 0.0715(5) 0.5988(10) 0.6578(5) 0.050(2) Uani 1 1 d . U . A 4
C25 C 0.0061(6) 0.4814(11) 0.6367(6) 0.068(3) Uani 1 1 d . U . A 4
C26 C 0.0703(6) 0.3289(10) 0.5699(6) 0.063(2) Uani 1 1 d . U . A 4
C27 C 0.0647(7) 0.1952(11) 0.5261(7) 0.091(3) Uani 1 1 d . U . A 4
H27 H 0.022013 0.124064 0.512524 0.109 Uiso 1 1 calc R U . A 4
C28 C 0.1230(7) 0.1613(10) 0.5005(7) 0.082(3) Uani 1 1 d . U . A 4
H28 H 0.118312 0.069976 0.469020 0.099 Uiso 1 1 calc R U . A 4
C29 C 0.1872(7) 0.2661(11) 0.5229(6) 0.076(3) Uani 1 1 d . U . A 4
H29 H 0.226737 0.245077 0.507516 0.092 Uiso 1 1 calc R U . A 4
C30 C 0.1920(5) 0.4023(9) 0.5684(5) 0.051(2) Uani 1 1 d . U . A 4
H30 H 0.235070 0.472902 0.582905 0.062 Uiso 1 1 calc R U . A 4
C31 C 0.1352(5) 0.4366(8) 0.5929(5) 0.0454(19) Uani 1 1 d . U . A 4
C32 C 0.1321(5) 0.5816(9) 0.6362(4) 0.0425(19) Uani 1 1 d . U . A 4


_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
Cu1 O2 2.337(5) 2_646 ?
Cu1 N2 2.055(6) . ?
Cu1 N4 2.058(6) . ?
Cu1 N1 1.956(6) . ?
Cu1 N3 1.966(6) . ?
O1 C9 1.363(9) . ?
O1 C12 1.347(9) . ?
O2 C9 1.227(8) . ?
O4 C25 1.187(9) . ?
N2 C1 1.351(10) . ?
N2 C5 1.349(9) . ?
N4 C17 1.359(9) . ?
N4 C21 1.345(9) . ?
N1 C6 1.355(8) . ?
N1 C10 1.371(9) . ?
O3 C25 1.392(10) . ?
O3 C26 1.380(10) . ?
N3 C22 1.403(8) . ?
N3 C32 1.350(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.348(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(9) . ?
C5 C6 1.478(11) . ?
C6 C7 1.399(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(10) . ?
C8 C9 1.445(11) . ?
C8 C10 1.416(9) . ?
C10 C11 1.412(10) . ?
C11 C12 1.423(11) . ?
C11 C16 1.409(10) . ?
C12 C14 1.375(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.348(11) . ?
C13 C15 1.404(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.366(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.377(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(9) . ?
C21 C22 1.469(10) . ?
C22 C23 1.354(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(10) . ?
C24 C25 1.469(11) . ?
C24 C32 1.383(10) . ?
C26 C27 1.343(11) . ?
C26 C31 1.406(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.413(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(9) . ?
C31 C32 1.455(9) . ?

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
N2 Cu1 O2 111.8(2) . 2_646 ?
N2 Cu1 N4 121.1(2) . . ?
N4 Cu1 O2 126.5(2) . 2_646 ?
N1 Cu1 O2 84.8(2) . 2_646 ?
N1 Cu1 N2 81.1(2) . . ?
N1 Cu1 N4 95.3(2) . . ?
N1 Cu1 N3 175.8(2) . . ?
N3 Cu1 O2 92.9(2) . 2_646 ?
N3 Cu1 N2 103.1(2) . . ?
N3 Cu1 N4 83.1(2) . . ?
C12 O1 C9 126.1(7) . . ?
C1 N2 Cu1 129.5(5) . . ?
C5 N2 Cu1 114.3(5) . . ?
C5 N2 C1 115.8(7) . . ?
C17 N4 Cu1 128.3(5) . . ?
C21 N4 Cu1 113.1(5) . . ?
C21 N4 C17 118.4(7) . . ?
C6 N1 Cu1 114.6(5) . . ?
C6 N1 C10 108.4(6) . . ?
C10 N1 Cu1 136.8(5) . . ?
C26 O3 C25 123.8(7) . . ?
C22 N3 Cu1 112.0(5) . . ?
C32 N3 Cu1 142.1(5) . . ?
C32 N3 C22 105.8(6) . . ?
N2 C1 H1 117.9 . . ?
C2 C1 N2 124.2(8) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(8) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(8) . . ?
C5 C4 H4 121.1 . . ?
N2 C5 C4 124.5(8) . . ?
N2 C5 C6 111.9(6) . . ?
C4 C5 C6 123.5(8) . . ?
N1 C6 C5 117.3(7) . . ?
N1 C6 C7 111.6(7) . . ?
C7 C6 C5 131.1(7) . . ?
C6 C7 H7 128.1 . . ?
C6 C7 C8 103.9(7) . . ?
C8 C7 H7 128.1 . . ?
C7 C8 C9 130.5(7) . . ?
C7 C8 C10 109.1(7) . . ?
C10 C8 C9 120.3(7) . . ?
O1 C9 C8 114.9(7) . . ?
O2 C9 O1 117.2(8) . . ?
O2 C9 C8 127.9(8) . . ?
N1 C10 C8 106.9(7) . . ?
N1 C10 C11 131.4(7) . . ?
C11 C10 C8 121.7(7) . . ?
C10 C11 C12 115.7(7) . . ?
C16 C11 C10 127.1(7) . . ?
C16 C11 C12 117.2(7) . . ?
O1 C12 C11 121.1(7) . . ?
O1 C12 C14 118.4(8) . . ?
C14 C12 C11 120.4(8) . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C15 120.2(9) . . ?
C15 C13 H13 119.9 . . ?
C12 C14 H14 119.4 . . ?
C13 C14 C12 121.1(9) . . ?
C13 C14 H14 119.4 . . ?
C13 C15 H15 120.0 . . ?
C16 C15 C13 119.9(9) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(9) . . ?
C15 C16 H16 119.5 . . ?
N4 C17 H17 119.4 . . ?
N4 C17 C18 121.1(8) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(9) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(9) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 121.9 . . ?
C19 C20 C21 116.2(8) . . ?
C21 C20 H20 121.9 . . ?
N4 C21 C20 123.5(8) . . ?
N4 C21 C22 114.2(7) . . ?
C20 C21 C22 122.2(7) . . ?
N3 C22 C21 117.5(7) . . ?
C23 C22 N3 110.8(7) . . ?
C23 C22 C21 131.7(7) . . ?
C22 C23 H23 127.1 . . ?
C22 C23 C24 105.8(7) . . ?
C24 C23 H23 127.1 . . ?
C23 C24 C25 127.9(8) . . ?
C32 C24 C23 108.0(7) . . ?
C32 C24 C25 123.9(8) . . ?
O4 C25 O3 118.3(9) . . ?
O4 C25 C24 128.0(9) . . ?
O3 C25 C24 113.5(8) . . ?
O3 C26 C31 123.2(8) . . ?
C27 C26 O3 115.8(9) . . ?
C27 C26 C31 120.9(9) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(10) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.9(9) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(9) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(8) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 C32 115.7(7) . . ?
C30 C31 C26 118.1(7) . . ?
C30 C31 C32 126.1(7) . . ?
N3 C32 C24 109.5(6) . . ?
N3 C32 C31 130.8(7) . . ?
C24 C32 C31 119.7(7) . . ?

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
Cu1 O2 C9 O1 -49.3(8) 2_656 . . . ?
Cu1 O2 C9 C8 131.2(7) 2_656 . . . ?
Cu1 N2 C1 C2 173.8(6) . . . . ?
Cu1 N2 C5 C4 -172.6(6) . . . . ?
Cu1 N2 C5 C6 9.2(8) . . . . ?
Cu1 N4 C17 C18 175.2(6) . . . . ?
Cu1 N4 C21 C20 179.6(6) . . . . ?
Cu1 N4 C21 C22 1.1(8) . . . . ?
Cu1 N1 C6 C5 0.8(8) . . . . ?
Cu1 N1 C6 C7 -179.6(5) . . . . ?
Cu1 N1 C10 C8 176.9(5) . . . . ?
Cu1 N1 C10 C11 -1.3(13) . . . . ?
Cu1 N3 C22 C21 3.5(8) . . . . ?
Cu1 N3 C22 C23 -176.1(5) . . . . ?
Cu1 N3 C32 C24 174.4(6) . . . . ?
Cu1 N3 C32 C31 -3.4(13) . . . . ?
O1 C12 C14 C13 -179.7(7) . . . . ?
N2 C1 C2 C3 -2.1(12) . . . . ?
N2 C5 C6 N1 -6.8(9) . . . . ?
N2 C5 C6 C7 173.7(7) . . . . ?
N4 C17 C18 C19 5.4(13) . . . . ?
N4 C21 C22 N3 -3.1(9) . . . . ?
N4 C21 C22 C23 176.4(8) . . . . ?
N1 C6 C7 C8 3.3(8) . . . . ?
N1 C10 C11 C12 179.7(8) . . . . ?
N1 C10 C11 C16 1.5(13) . . . . ?
O3 C26 C27 C28 -179.4(10) . . . . ?
O3 C26 C31 C30 178.7(8) . . . . ?
O3 C26 C31 C32 -5.6(12) . . . . ?
N3 C22 C23 C24 -0.6(9) . . . . ?
C1 N2 C5 C4 1.2(11) . . . . ?
C1 N2 C5 C6 -177.0(6) . . . . ?
C1 C2 C3 C4 1.0(12) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 N2 -2.2(12) . . . . ?
C3 C4 C5 C6 175.7(7) . . . . ?
C4 C5 C6 N1 175.0(6) . . . . ?
C4 C5 C6 C7 -4.5(13) . . . . ?
C5 N2 C1 C2 1.1(11) . . . . ?
C5 C6 C7 C8 -177.2(8) . . . . ?
C6 N1 C10 C8 2.2(8) . . . . ?
C6 N1 C10 C11 -176.0(7) . . . . ?
C6 C7 C8 C9 -178.3(8) . . . . ?
C6 C7 C8 C10 -1.8(9) . . . . ?
C7 C8 C9 O1 179.6(7) . . . . ?
C7 C8 C9 O2 -1.0(15) . . . . ?
C7 C8 C10 N1 -0.2(9) . . . . ?
C7 C8 C10 C11 178.2(7) . . . . ?
C8 C10 C11 C12 1.7(11) . . . . ?
C8 C10 C11 C16 -176.5(7) . . . . ?
C9 O1 C12 C11 -4.3(11) . . . . ?
C9 O1 C12 C14 174.0(7) . . . . ?
C9 C8 C10 N1 176.7(7) . . . . ?
C9 C8 C10 C11 -4.9(11) . . . . ?
C10 N1 C6 C5 176.9(6) . . . . ?
C10 N1 C6 C7 -3.5(8) . . . . ?
C10 C8 C9 O1 3.4(11) . . . . ?
C10 C8 C9 O2 -177.1(7) . . . . ?
C10 C11 C12 O1 2.7(11) . . . . ?
C10 C11 C12 C14 -175.6(7) . . . . ?
C10 C11 C16 C15 175.9(8) . . . . ?
C11 C12 C14 C13 -1.3(13) . . . . ?
C12 O1 C9 O2 -178.4(7) . . . . ?
C12 O1 C9 C8 1.1(11) . . . . ?
C12 C11 C16 C15 -2.3(11) . . . . ?
C13 C15 C16 C11 0.4(13) . . . . ?
C14 C13 C15 C16 1.2(14) . . . . ?
C15 C13 C14 C12 -0.7(14) . . . . ?
C16 C11 C12 O1 -178.9(6) . . . . ?
C16 C11 C12 C14 2.8(12) . . . . ?
C17 N4 C21 C20 -4.8(11) . . . . ?
C17 N4 C21 C22 176.7(6) . . . . ?
C17 C18 C19 C20 -6.8(15) . . . . ?
C18 C19 C20 C21 2.6(14) . . . . ?
C19 C20 C21 N4 3.3(12) . . . . ?
C19 C20 C21 C22 -178.3(7) . . . . ?
C20 C21 C22 N3 178.4(7) . . . . ?
C20 C21 C22 C23 -2.2(13) . . . . ?
C21 N4 C17 C18 0.3(11) . . . . ?
C21 C22 C23 C24 179.9(7) . . . . ?
C22 N3 C32 C24 -3.4(8) . . . . ?
C22 N3 C32 C31 178.7(8) . . . . ?
C22 C23 C24 C25 -177.2(8) . . . . ?
C22 C23 C24 C32 -1.6(9) . . . . ?
C23 C24 C25 O4 -10.7(16) . . . . ?
C23 C24 C25 O3 175.1(8) . . . . ?
C23 C24 C32 N3 3.2(9) . . . . ?
C23 C24 C32 C31 -178.7(7) . . . . ?
C25 O3 C26 C27 -179.1(9) . . . . ?
C25 O3 C26 C31 3.0(13) . . . . ?
C25 C24 C32 N3 179.0(7) . . . . ?
C25 C24 C32 C31 -2.9(12) . . . . ?
C26 O3 C25 O4 -174.9(9) . . . . ?
C26 O3 C25 C24 0.0(12) . . . . ?
C26 C27 C28 C29 1.6(16) . . . . ?
C26 C31 C32 N3 -177.0(7) . . . . ?
C26 C31 C32 C24 5.4(11) . . . . ?
C27 C26 C31 C30 0.9(13) . . . . ?
C27 C26 C31 C32 176.6(9) . . . . ?
C27 C28 C29 C30 -1.1(15) . . . . ?
C28 C29 C30 C31 0.6(14) . . . . ?
C29 C30 C31 C26 -0.5(12) . . . . ?
C29 C30 C31 C32 -175.7(8) . . . . ?
C30 C31 C32 N3 -1.6(13) . . . . ?
C30 C31 C32 C24 -179.3(8) . . . . ?
C31 C26 C27 C28 -1.5(16) . . . . ?
C32 N3 C22 C21 -177.9(6) . . . . ?
C32 N3 C22 C23 2.5(8) . . . . ?
C32 C24 C25 O4 174.3(10) . . . . ?
C32 C24 C25 O3 0.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.502
_oxdiff_exptl_absorpt_empirical_full_min 0.220
####################################################################### 
# 
# 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_1e
_database_code_depnum_ccdc_archive 'CCDC 2525954'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Br3 Cu N6, Br, 5[H2O]'
_chemical_formula_sum            'C36 H34 Br4 Cu N6 O5'
_chemical_formula_weight         1013.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   11.1681(11)
_cell_length_b                   12.8349(12)
_cell_length_c                   14.5183(14)
_cell_angle_alpha                70.117(3)
_cell_angle_beta                 77.736(3)
_cell_angle_gamma                85.953(3)
_cell_volume                     1912.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0994 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.6709.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49612
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.409
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4488
_reflns_number_total             6637
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     971
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+6.2716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br2-C31 \\sim Br2A-C31A
 with sigma of 0.02
 C25-C30 \\sim C25-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 Br2-C30 \\sim Br2A-C30A
 with sigma of 0.04
 Br2-C32 \\sim Br2A-C32A
 with sigma of 0.04
 C25-C31 \\sim C25-C31A
 with sigma of 0.04
 C25-C35 \\sim C25-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
3. Restrained planarity
 C3, C12, C11, C10, C9, C8
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C35A) = Uanis(C31A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Br2A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(Br2)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(1)
 Sof(Br4A)=1-FVAR(2)
 Sof(Br4)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C36(H36), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 0.58532(10) 0.73793(8) 0.50892(7) 0.0830(3) Uani 1 1 d . U . A 43
Br1 Br 0.89875(8) 0.52906(9) 0.88515(6) 0.0816(3) Uani 1 1 d . . . B 43
Br2 Br 0.45261(9) 0.42234(9) 0.65514(9) 0.0840(4) Uani 0.921(3) 1 d D U P C 1
Cu1 Cu 0.76095(8) 0.54084(7) 0.77428(6) 0.0518(3) Uani 1 1 d . U . . .
N6 N 0.4294(5) 0.7329(5) 0.7595(4) 0.0533(13) Uani 1 1 d . U . . .
N5 N 0.5963(5) 0.6334(5) 0.7699(4) 0.0528(13) Uani 1 1 d . U . . .
C3 C 0.6515(6) 0.9324(7) 0.6804(5) 0.066(2) Uani 1 1 d . U . . .
H3 H 0.632399 0.932536 0.745886 0.079 Uiso 1 1 calc R U . . .
N1 N 0.8636(5) 0.6562(5) 0.6613(5) 0.0538(13) Uani 1 1 d . U . . .
N4 N 0.6446(6) 0.4286(5) 0.8782(4) 0.0538(13) Uani 1 1 d . U . . .
N2 N 0.7722(5) 0.4708(5) 0.6608(4) 0.0525(13) Uani 1 1 d . U . . .
N3 N 0.7600(6) 0.4043(5) 0.5423(4) 0.0555(14) Uani 1 1 d . U . . .
C1 C 0.3927(6) 0.6282(6) 0.8252(5) 0.0497(14) Uani 1 1 d . U . . .
C2 C 0.2648(7) 0.6127(8) 0.8666(6) 0.0623(18) Uani 1 1 d . U . . .
H2 H 0.235116 0.543375 0.909202 0.075 Uiso 1 1 calc R U . . .
C36 C 0.1878(8) 0.6977(9) 0.8443(6) 0.074(2) Uani 1 1 d . U . . .
H36 H 0.104981 0.687186 0.873328 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2287(8) 0.8019(9) 0.7784(7) 0.075(2) Uani 1 1 d . U . . .
H4 H 0.172752 0.859291 0.763349 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3487(8) 0.8203(7) 0.7362(6) 0.068(2) Uani 1 1 d . U . . .
H5 H 0.376374 0.889945 0.692681 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5514(7) 0.7322(6) 0.7269(6) 0.0578(17) Uani 1 1 d . U . . .
C7 C 0.4972(6) 0.5675(6) 0.8320(5) 0.0493(14) Uani 1 1 d . U . . .
C8 C 0.6171(7) 0.8325(6) 0.6531(6) 0.0603(18) Uani 1 1 d . U . . .
C9 C 0.6385(7) 0.8461(7) 0.5534(6) 0.0654(19) Uani 1 1 d . U . . .
C10 C 0.6975(7) 0.9414(7) 0.4812(6) 0.069(2) Uani 1 1 d . U . . .
H10 H 0.712441 0.949697 0.413545 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7321(8) 1.0207(8) 0.5122(8) 0.084(2) Uani 1 1 d . U . . .
H11 H 0.774728 1.082455 0.465528 0.101 Uiso 1 1 calc R U . . .
C12 C 0.7051(7) 1.0114(7) 0.6118(8) 0.087(3) Uani 1 1 d . U . . .
H12 H 0.729223 1.069306 0.628643 0.104 Uiso 1 1 calc R U . . .
C13 C 0.9060(7) 0.7466(7) 0.6699(6) 0.0633(19) Uani 1 1 d . U . . .
H13 H 0.893271 0.754521 0.732562 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9681(8) 0.8285(7) 0.5879(7) 0.071(2) Uani 1 1 d . U . . .
H14 H 0.995646 0.891566 0.595007 0.085 Uiso 1 1 calc R U . . .
C15 C 0.9884(8) 0.8156(8) 0.4963(7) 0.074(2) Uani 1 1 d . U . . .
H15 H 1.030580 0.869982 0.440466 0.089 Uiso 1 1 calc R U . . .
C16 C 0.9475(7) 0.7243(7) 0.4865(6) 0.068(2) Uani 1 1 d . U . . .
H16 H 0.961307 0.715428 0.424095 0.082 Uiso 1 1 calc R U . . .
C17 C 0.8838(6) 0.6424(6) 0.5716(6) 0.0525(15) Uani 1 1 d . U . . .
C18 C 0.5247(7) 0.4552(6) 0.8920(5) 0.0504(15) Uani 1 1 d . U . . .
C19 C 0.6780(9) 0.3271(6) 0.9315(6) 0.0653(19) Uani 1 1 d . U . . .
H19 H 0.760769 0.308963 0.923004 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5956(9) 0.2493(7) 0.9977(6) 0.071(2) Uani 1 1 d . U . . .
H20 H 0.621904 0.180185 1.034285 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4754(9) 0.2748(7) 1.0088(6) 0.072(2) Uani 1 1 d . U . . .
H21 H 0.417793 0.221919 1.051392 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4379(8) 0.3784(7) 0.9577(6) 0.0647(19) Uani 1 1 d . U . . .
H22 H 0.355232 0.397042 0.967020 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8344(7) 0.5432(6) 0.5695(5) 0.0530(15) Uani 1 1 d . U . . .
C24 C 0.8272(6) 0.5009(6) 0.4950(5) 0.0521(15) Uani 1 1 d . U . . .
C25 C 0.7279(7) 0.3874(6) 0.6426(6) 0.0541(15) Uani 1 1 d D U . . .
C26 C 0.8697(8) 0.5320(8) 0.3895(6) 0.069(2) Uani 1 1 d . U . . .
H26 H 0.915571 0.596193 0.354327 0.083 Uiso 1 1 calc R U . . .
C27 C 0.8414(9) 0.4653(9) 0.3412(7) 0.079(2) Uani 1 1 d . U . . .
H27 H 0.868647 0.484304 0.272474 0.095 Uiso 1 1 calc R U . . .
C28 C 0.7719(9) 0.3687(8) 0.3937(7) 0.075(2) Uani 1 1 d . U . . .
H28 H 0.754651 0.324889 0.358629 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7294(8) 0.3373(8) 0.4929(6) 0.067(2) Uani 1 1 d . U . . .
H29 H 0.681925 0.273829 0.526890 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6574(8) 0.2921(7) 0.7130(7) 0.0574(18) Uani 0.921(3) 1 d D U P C 1
C31 C 0.5309(9) 0.2937(7) 0.7240(7) 0.066(2) Uani 0.921(3) 1 d D U P C 1
C32 C 0.4578(12) 0.2009(10) 0.7870(10) 0.091(3) Uani 0.921(3) 1 d D U P C 1
H32 H 0.373215 0.203237 0.792406 0.109 Uiso 0.921(3) 1 calc R U P C 1
C33 C 0.5130(14) 0.1074(9) 0.8401(10) 0.099(3) Uani 0.921(3) 1 d D U P C 1
H33 H 0.466075 0.046380 0.883213 0.119 Uiso 0.921(3) 1 calc R U P C 1
C34 C 0.6389(14) 0.1048(9) 0.8289(9) 0.096(3) Uani 0.921(3) 1 d D U P C 1
H34 H 0.675334 0.040730 0.864759 0.115 Uiso 0.921(3) 1 calc R U P C 1
C35 C 0.7149(14) 0.1949(8) 0.7655(7) 0.076(2) Uani 0.921(3) 1 d D U P C 1
H35 H 0.799613 0.190503 0.758508 0.091 Uiso 0.921(3) 1 calc R U P C 1
Br2A Br 0.8152(11) 0.1921(9) 0.7606(8) 0.069(4) Uani 0.079(3) 1 d D U P C 2
C30A C 0.619(2) 0.321(5) 0.701(8) 0.063(9) Uani 0.079(3) 1 d D U P C 2
C31A C 0.647(2) 0.217(4) 0.764(6) 0.064(7) Uani 0.079(3) 1 d D U P C 2
C32A C 0.559(4) 0.138(7) 0.829(9) 0.083(11) Uani 0.079(3) 1 d D U P C 2
H32A H 0.582184 0.072358 0.873736 0.100 Uiso 0.079(3) 1 calc R U P C 2
C33A C 0.438(4) 0.161(7) 0.824(10) 0.084(12) Uani 0.079(3) 1 d D U P C 2
H33A H 0.377360 0.109324 0.863953 0.101 Uiso 0.079(3) 1 calc R U P C 2
C34A C 0.408(4) 0.261(6) 0.759(8) 0.081(12) Uani 0.079(3) 1 d D U P C 2
H34A H 0.326091 0.274409 0.755276 0.098 Uiso 0.079(3) 1 calc R U P C 2
C35A C 0.494(3) 0.345(5) 0.698(6) 0.064(7) Uani 0.079(3) 1 d D U P C 2
H35A H 0.469160 0.413039 0.658029 0.076 Uiso 0.079(3) 1 calc R U P C 2
Br4 Br 1.0651(4) 0.1734(2) 0.7998(2) 0.211(2) Uani 0.672(5) 1 d . . P D 1
Br4A Br 0.9909(7) 0.0039(8) 0.7514(5) 0.225(5) Uani 0.328(5) 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br3 C9 1.894(9) . ?
Br1 Cu1 2.4158(12) . ?
Br2 C31 1.880(10) . ?
Cu1 N5 2.119(6) . ?
Cu1 N1 1.996(6) . ?
Cu1 N4 1.998(6) . ?
Cu1 N2 2.108(6) . ?
N6 C1 1.386(9) . ?
N6 C5 1.383(10) . ?
N6 C6 1.344(9) . ?
N5 C6 1.324(10) . ?
N5 C7 1.393(9) . ?
C3 H3 0.9300 . ?
C3 C8 1.559(11) . ?
C3 C12 1.234(12) . ?
N1 C13 1.337(10) . ?
N1 C17 1.344(9) . ?
N4 C18 1.348(9) . ?
N4 C19 1.343(10) . ?
N2 C23 1.402(9) . ?
N2 C25 1.335(9) . ?
N3 C24 1.380(10) . ?
N3 C25 1.368(9) . ?
N3 C29 1.392(10) . ?
C1 C2 1.427(10) . ?
C1 C7 1.360(10) . ?
C2 H2 0.9300 . ?
C2 C36 1.334(12) . ?
C36 H36 0.9300 . ?
C36 C4 1.393(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.351(12) . ?
C5 H5 0.9300 . ?
C6 C8 1.485(10) . ?
C7 C18 1.459(10) . ?
C8 C9 1.367(11) . ?
C9 C10 1.407(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(14) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.379(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.349(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.409(11) . ?
C17 C23 1.435(10) . ?
C18 C22 1.387(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.347(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(10) . ?
C24 C26 1.426(11) . ?
C25 C30 1.450(11) . ?
C25 C30A 1.47(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.400(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.343(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(13) . ?
C30 C35 1.414(13) . ?
C31 C32 1.414(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.409(16) . ?
C35 H35 0.9300 . ?
Br2A C31A 1.88(2) . ?
C30A C31A 1.40(2) . ?
C30A C35A 1.41(2) . ?
C31A C32A 1.41(2) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.37(3) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.38(3) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.41(2) . ?
C35A H35A 0.9300 . ?

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
N5 Cu1 Br1 125.32(17) . . ?
N1 Cu1 Br1 92.37(18) . . ?
N1 Cu1 N5 95.6(2) . . ?
N1 Cu1 N4 173.8(2) . . ?
N1 Cu1 N2 80.7(2) . . ?
N4 Cu1 Br1 93.72(17) . . ?
N4 Cu1 N5 80.1(2) . . ?
N4 Cu1 N2 96.1(2) . . ?
N2 Cu1 Br1 130.76(17) . . ?
N2 Cu1 N5 103.9(2) . . ?
C5 N6 C1 122.9(6) . . ?
C6 N6 C1 108.6(6) . . ?
C6 N6 C5 128.4(7) . . ?
C6 N5 Cu1 142.7(5) . . ?
C6 N5 C7 106.7(6) . . ?
C7 N5 Cu1 110.5(4) . . ?
C8 C3 H3 121.2 . . ?
C12 C3 H3 121.2 . . ?
C12 C3 C8 117.5(7) . . ?
C13 N1 Cu1 123.7(5) . . ?
C13 N1 C17 119.8(7) . . ?
C17 N1 Cu1 116.3(5) . . ?
C18 N4 Cu1 117.6(5) . . ?
C19 N4 Cu1 124.0(6) . . ?
C19 N4 C18 118.4(7) . . ?
C23 N2 Cu1 109.9(5) . . ?
C25 N2 Cu1 141.5(5) . . ?
C25 N2 C23 107.9(6) . . ?
C24 N3 C29 123.9(7) . . ?
C25 N3 C24 109.6(6) . . ?
C25 N3 C29 126.5(7) . . ?
N6 C1 C2 116.6(7) . . ?
C7 C1 N6 105.6(6) . . ?
C7 C1 C2 137.8(7) . . ?
C1 C2 H2 120.0 . . ?
C36 C2 C1 120.0(8) . . ?
C36 C2 H2 120.0 . . ?
C2 C36 H36 119.3 . . ?
C2 C36 C4 121.5(8) . . ?
C4 C36 H36 119.3 . . ?
C36 C4 H4 119.6 . . ?
C5 C4 C36 120.7(9) . . ?
C5 C4 H4 119.6 . . ?
N6 C5 H5 120.9 . . ?
C4 C5 N6 118.2(8) . . ?
C4 C5 H5 120.9 . . ?
N6 C6 C8 121.1(7) . . ?
N5 C6 N6 110.0(6) . . ?
N5 C6 C8 128.8(7) . . ?
N5 C7 C18 116.9(6) . . ?
C1 C7 N5 109.0(6) . . ?
C1 C7 C18 133.9(6) . . ?
C6 C8 C3 123.9(7) . . ?
C9 C8 C3 116.1(7) . . ?
C9 C8 C6 119.7(7) . . ?
C8 C9 Br3 120.5(6) . . ?
C8 C9 C10 121.2(8) . . ?
C10 C9 Br3 118.2(7) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C3 C12 C11 125.2(9) . . ?
C3 C12 H12 117.4 . . ?
C11 C12 H12 117.4 . . ?
N1 C13 H13 119.2 . . ?
N1 C13 C14 121.6(8) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(8) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(8) . . ?
C17 C16 H16 120.3 . . ?
N1 C17 C16 119.9(7) . . ?
N1 C17 C23 115.9(6) . . ?
C16 C17 C23 124.1(7) . . ?
N4 C18 C7 114.5(6) . . ?
N4 C18 C22 120.7(7) . . ?
C22 C18 C7 124.8(7) . . ?
N4 C19 H19 118.6 . . ?
N4 C19 C20 122.9(8) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(8) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(8) . . ?
C22 C21 H21 119.9 . . ?
C18 C22 H22 120.4 . . ?
C21 C22 C18 119.1(9) . . ?
C21 C22 H22 120.4 . . ?
N2 C23 C17 116.9(6) . . ?
C24 C23 N2 108.2(6) . . ?
C24 C23 C17 134.8(7) . . ?
N3 C24 C23 105.7(6) . . ?
N3 C24 C26 117.7(7) . . ?
C23 C24 C26 136.6(8) . . ?
N2 C25 N3 108.6(6) . . ?
N2 C25 C30 128.5(7) . . ?
N2 C25 C30A 126(5) . . ?
N3 C25 C30 122.8(7) . . ?
N3 C25 C30A 119(5) . . ?
C24 C26 H26 120.8 . . ?
C27 C26 C24 118.4(9) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.2(8) . . ?
C29 C28 H28 118.9 . . ?
N3 C29 H29 121.6 . . ?
C28 C29 N3 116.7(9) . . ?
C28 C29 H29 121.6 . . ?
C31 C30 C25 119.1(7) . . ?
C31 C30 C35 119.1(9) . . ?
C35 C30 C25 121.7(9) . . ?
C30 C31 Br2 119.8(7) . . ?
C30 C31 C32 121.8(10) . . ?
C32 C31 Br2 118.4(8) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(12) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(11) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 123.0(11) . . ?
C35 C34 H34 118.5 . . ?
C30 C35 H35 121.2 . . ?
C34 C35 C30 117.5(12) . . ?
C34 C35 H35 121.2 . . ?
C31A C30A C25 113(2) . . ?
C31A C30A C35A 117(2) . . ?
C35A C30A C25 130(2) . . ?
C30A C31A Br2A 114.4(18) . . ?
C30A C31A C32A 124(2) . . ?
C32A C31A Br2A 121(2) . . ?
C31A C32A H32A 121.1 . . ?
C33A C32A C31A 118(3) . . ?
C33A C32A H32A 121.1 . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 119(3) . . ?
C34A C33A H33A 120.6 . . ?
C33A C34A H34A 117.8 . . ?
C33A C34A C35A 124(3) . . ?
C35A C34A H34A 117.8 . . ?
C30A C35A C34A 117(3) . . ?
C30A C35A H35A 121.5 . . ?
C34A C35A H35A 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br3 C9 C10 C11 177.8(6) . . . . ?
Br2 C31 C32 C33 -178.1(9) . . . . ?
Cu1 N5 C6 N6 178.3(6) . . . . ?
Cu1 N5 C6 C8 -1.7(15) . . . . ?
Cu1 N5 C7 C1 -178.1(4) . . . . ?
Cu1 N5 C7 C18 4.6(7) . . . . ?
Cu1 N1 C13 C14 -174.6(6) . . . . ?
Cu1 N1 C17 C16 175.3(6) . . . . ?
Cu1 N1 C17 C23 -3.3(8) . . . . ?
Cu1 N4 C18 C7 -3.8(7) . . . . ?
Cu1 N4 C18 C22 175.4(5) . . . . ?
Cu1 N4 C19 C20 -175.8(6) . . . . ?
Cu1 N2 C23 C17 4.2(7) . . . . ?
Cu1 N2 C23 C24 -172.9(5) . . . . ?
Cu1 N2 C25 N3 168.8(6) . . . . ?
Cu1 N2 C25 C30 -11.4(13) . . . . ?
Cu1 N2 C25 C30A 17(2) . . . . ?
N6 C1 C2 C36 -2.3(11) . . . . ?
N6 C1 C7 N5 -1.2(7) . . . . ?
N6 C1 C7 C18 175.4(7) . . . . ?
N6 C6 C8 C3 78.9(10) . . . . ?
N6 C6 C8 C9 -93.7(9) . . . . ?
N5 C6 C8 C3 -101.2(10) . . . . ?
N5 C6 C8 C9 86.2(11) . . . . ?
N5 C7 C18 N4 -0.9(9) . . . . ?
N5 C7 C18 C22 179.9(7) . . . . ?
C3 C8 C9 Br3 -173.3(5) . . . . ?
C3 C8 C9 C10 5.1(10) . . . . ?
N1 C13 C14 C15 -1.2(13) . . . . ?
N1 C17 C23 N2 -0.9(9) . . . . ?
N1 C17 C23 C24 175.2(8) . . . . ?
N4 C18 C22 C21 0.0(11) . . . . ?
N4 C19 C20 C21 1.1(12) . . . . ?
N2 C23 C24 N3 0.5(8) . . . . ?
N2 C23 C24 C26 -179.6(8) . . . . ?
N2 C25 C30 C31 98.3(11) . . . . ?
N2 C25 C30 C35 -86.1(11) . . . . ?
N2 C25 C30A C31A -102(9) . . . . ?
N2 C25 C30A C35A 81(14) . . . . ?
N3 C24 C26 C27 0.3(11) . . . . ?
N3 C25 C30 C31 -81.9(10) . . . . ?
N3 C25 C30 C35 93.7(11) . . . . ?
N3 C25 C30A C31A 108(9) . . . . ?
N3 C25 C30A C35A -68(14) . . . . ?
C1 N6 C5 C4 -1.1(12) . . . . ?
C1 N6 C6 N5 -1.6(9) . . . . ?
C1 N6 C6 C8 178.4(7) . . . . ?
C1 C2 C36 C4 1.9(13) . . . . ?
C1 C7 C18 N4 -177.3(7) . . . . ?
C1 C7 C18 C22 3.5(12) . . . . ?
C2 C1 C7 N5 179.9(8) . . . . ?
C2 C1 C7 C18 -3.5(15) . . . . ?
C2 C36 C4 C5 -1.1(14) . . . . ?
C36 C4 C5 N6 0.6(13) . . . . ?
C5 N6 C1 C2 1.9(10) . . . . ?
C5 N6 C1 C7 -177.3(7) . . . . ?
C5 N6 C6 N5 177.3(7) . . . . ?
C5 N6 C6 C8 -2.8(12) . . . . ?
C6 N6 C1 C2 -179.2(6) . . . . ?
C6 N6 C1 C7 1.7(8) . . . . ?
C6 N6 C5 C4 -179.8(8) . . . . ?
C6 N5 C7 C1 0.2(8) . . . . ?
C6 N5 C7 C18 -177.0(6) . . . . ?
C6 C8 C9 Br3 -0.2(10) . . . . ?
C6 C8 C9 C10 178.2(7) . . . . ?
C7 N5 C6 N6 0.8(8) . . . . ?
C7 N5 C6 C8 -179.1(8) . . . . ?
C7 C1 C2 C36 176.5(8) . . . . ?
C7 C18 C22 C21 179.2(7) . . . . ?
C8 C3 C12 C11 3.2(4) . . . . ?
C8 C9 C10 C11 -0.6(11) . . . . ?
C9 C10 C11 C12 -3.1(9) . . . . ?
C10 C11 C12 C3 1.6(5) . . . . ?
C12 C3 C8 C6 -179.2(7) . . . . ?
C12 C3 C8 C9 -6.4(8) . . . . ?
C13 N1 C17 C16 -1.2(10) . . . . ?
C13 N1 C17 C23 -179.7(7) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C15 C16 C17 N1 0.4(12) . . . . ?
C15 C16 C17 C23 178.8(8) . . . . ?
C16 C17 C23 N2 -179.3(7) . . . . ?
C16 C17 C23 C24 -3.2(13) . . . . ?
C17 N1 C13 C14 1.5(11) . . . . ?
C17 C23 C24 N3 -175.8(8) . . . . ?
C17 C23 C24 C26 4.1(15) . . . . ?
C18 N4 C19 C20 1.1(11) . . . . ?
C19 N4 C18 C7 179.2(6) . . . . ?
C19 N4 C18 C22 -1.6(10) . . . . ?
C19 C20 C21 C22 -2.7(13) . . . . ?
C20 C21 C22 C18 2.2(12) . . . . ?
C23 N2 C25 N3 0.1(8) . . . . ?
C23 N2 C25 C30 179.8(7) . . . . ?
C23 N2 C25 C30A -152(2) . . . . ?
C23 C24 C26 C27 -179.6(8) . . . . ?
C24 N3 C25 N2 0.3(8) . . . . ?
C24 N3 C25 C30 -179.5(7) . . . . ?
C24 N3 C25 C30A 155(2) . . . . ?
C24 N3 C29 C28 2.0(11) . . . . ?
C24 C26 C27 C28 0.2(13) . . . . ?
C25 N2 C23 C17 176.7(6) . . . . ?
C25 N2 C23 C24 -0.3(8) . . . . ?
C25 N3 C24 C23 -0.5(8) . . . . ?
C25 N3 C24 C26 179.6(6) . . . . ?
C25 N3 C29 C28 -179.3(7) . . . . ?
C25 C30 C31 Br2 -4.5(12) . . . . ?
C25 C30 C31 C32 176.3(9) . . . . ?
C25 C30 C35 C34 -177.2(9) . . . . ?
C25 C30A C31A Br2A 2(14) . . . . ?
C25 C30A C31A C32A 179(11) . . . . ?
C25 C30A C35A C34A 176(11) . . . . ?
C26 C27 C28 C29 0.4(14) . . . . ?
C27 C28 C29 N3 -1.4(13) . . . . ?
C29 N3 C24 C23 178.5(7) . . . . ?
C29 N3 C24 C26 -1.4(10) . . . . ?
C29 N3 C25 N2 -178.7(7) . . . . ?
C29 N3 C25 C30 1.5(12) . . . . ?
C29 N3 C25 C30A -24(3) . . . . ?
C30 C31 C32 C33 1.1(17) . . . . ?
C31 C30 C35 C34 -1.6(14) . . . . ?
C31 C32 C33 C34 -1.7(18) . . . . ?
C32 C33 C34 C35 0.6(18) . . . . ?
C33 C34 C35 C30 1.0(16) . . . . ?
C35 C30 C31 Br2 179.8(7) . . . . ?
C35 C30 C31 C32 0.5(14) . . . . ?
Br2A C31A C32A C33A -178(12) . . . . ?
C30A C31A C32A C33A 6(22) . . . . ?
C31A C30A C35A C34A -1(17) . . . . ?
C31A C32A C33A C34A -2(23) . . . . ?
C32A C33A C34A C35A -2(24) . . . . ?
C33A C34A C35A C30A 3(19) . . . . ?
C35A C30A C31A Br2A 179(9) . . . . ?
C35A C30A C31A C32A -4(20) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 229.6 100.2 '10 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2525953'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Br2 Cl Cu N6, Cl, 5[H2O]'
_chemical_formula_sum            'C36 H34 Br2 Cl2 Cu N6 O5'
_chemical_formula_weight         924.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   11.0740(9)
_cell_length_b                   12.8377(10)
_cell_length_c                   14.4872(12)
_cell_angle_alpha                69.906(2)
_cell_angle_beta                 76.732(2)
_cell_angle_gamma                85.853(2)
_cell_volume                     1882.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1944
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.7048.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45593
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4266
_reflns_number_total             6522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1763P)²+3.1486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.3112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C24-C32 \\sim C24-C32A
 with sigma of 0.04
 C24-C28 \\sim C24-C28A
 with sigma of 0.04
 Br2-C31 \\sim Br2A-C31A
 with sigma of 0.04
 Br2-C27 \\sim Br2A-C27A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C27-C32 \\sim C27A-C32A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C24-C27 \\sim C24-C27A
 with sigma of 0.02
 Br2-C32 \\sim Br2A-C32A
 with sigma of 0.02
3. Restrained planarity
 C29A, C28A, C32A, C30A, C31A, C27A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Others
 Sof(Br2A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=1-FVAR(1)
 Sof(Br2)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=FVAR(1)
 Fixed Sof: Cl3(0.5) Cl2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.41866(10) 0.26206(9) 0.98991(8) 0.0908(4) Uani 1 1 d . U . A 1
Br2 Br 0.55069(10) 0.58128(10) 0.84113(10) 0.0964(5) Uani 0.939(4) 1 d D U P B
1
Cu1 Cu 0.24084(9) 0.45844(8) 0.72220(7) 0.0643(4) Uani 1 1 d . U . . .
Cl1 Cl 0.1105(2) 0.4700(2) 0.61922(17) 0.0962(8) Uani 1 1 d . . . . .
N3 N 0.5808(6) 0.2726(5) 0.7369(5) 0.0634(15) Uani 1 1 d . U . . .
N2 N 0.4084(6) 0.3688(5) 0.7250(5) 0.0629(15) Uani 1 1 d . U . . .
N1 N 0.3578(6) 0.5727(5) 0.6180(5) 0.0645(16) Uani 1 1 d . U . . .
N4 N 0.1363(6) 0.3413(5) 0.8362(5) 0.0626(15) Uani 1 1 d . U . . .
N5 N 0.2267(6) 0.5264(5) 0.8388(5) 0.0630(15) Uani 1 1 d . U . . .
N6 N 0.2378(6) 0.5932(6) 0.9565(5) 0.0657(16) Uani 1 1 d . U . . .
C1 C 0.3885(8) 0.1703(7) 0.8428(7) 0.073(2) Uani 1 1 d . U . A 1
C2 C 0.3574(8) 0.0708(8) 0.8157(5) 0.078(3) Uani 1 1 d . U . A 1
H2 H 0.381335 0.070389 0.749993 0.094 Uiso 1 1 calc R U . A 1
C3 C 0.2996(11) -0.0086(9) 0.8838(9) 0.096(3) Uani 1 1 d . U . A 1
H3 H 0.269883 -0.062369 0.864877 0.115 Uiso 1 1 calc R U . A 1
C4 C 0.2757(10) -0.0238(8) 0.9855(8) 0.088(3) Uani 1 1 d . U . A 1
H4 H 0.238115 -0.088974 1.032435 0.105 Uiso 1 1 calc R U . A 1
C5 C 0.3081(9) 0.0581(8) 1.0168(7) 0.082(2) Uani 1 1 d . U . A 1
H5 H 0.290488 0.049497 1.084985 0.098 Uiso 1 1 calc R U . A 1
C6 C 0.3669(8) 0.1532(8) 0.9461(6) 0.074(2) Uani 1 1 d . U . A 1
C7 C 0.4547(7) 0.2692(6) 0.7697(6) 0.0649(19) Uani 1 1 d . U . . .
C8 C 0.6167(7) 0.3776(7) 0.6712(6) 0.0618(18) Uani 1 1 d . U . . .
C9 C 0.5081(7) 0.4362(6) 0.6648(5) 0.0571(17) Uani 1 1 d . U . . .
C10 C 0.6614(8) 0.1857(8) 0.7616(7) 0.078(2) Uani 1 1 d . U . . .
H10 H 0.632838 0.115750 0.805095 0.093 Uiso 1 1 calc R U . . .
C11 C 0.7850(9) 0.2061(9) 0.7199(7) 0.083(3) Uani 1 1 d . U . . .
H11 H 0.842461 0.149930 0.735845 0.099 Uiso 1 1 calc R U . . .
C12 C 0.8251(9) 0.3125(10) 0.6528(7) 0.087(3) Uani 1 1 d . U . . .
H12 H 0.909208 0.325123 0.624150 0.104 Uiso 1 1 calc R U . . .
C13 C 0.7457(8) 0.3958(8) 0.6291(6) 0.073(2) Uani 1 1 d . U . . .
H13 H 0.774766 0.465415 0.585208 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4792(8) 0.5467(6) 0.6049(5) 0.0625(18) Uani 1 1 d . U . . .
C15 C 0.5680(9) 0.6261(7) 0.5385(6) 0.075(2) Uani 1 1 d . U . . .
H15 H 0.652072 0.609178 0.530551 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5293(11) 0.7300(8) 0.4849(7) 0.088(3) Uani 1 1 d . U . . .
H16 H 0.587240 0.783155 0.440213 0.105 Uiso 1 1 calc R U . . .
C17 C 0.4052(11) 0.7539(7) 0.4982(7) 0.083(3) Uani 1 1 d . U . . .
H17 H 0.377666 0.823612 0.464000 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3232(10) 0.6732(7) 0.5626(7) 0.079(2) Uani 1 1 d . U . . .
H18 H 0.238848 0.688307 0.568773 0.094 Uiso 1 1 calc R U . . .
C19 C 0.1152(6) 0.3534(6) 0.9284(6) 0.0619(18) Uani 1 1 d . U . . .
C20 C 0.0543(8) 0.2688(8) 1.0135(7) 0.078(2) Uani 1 1 d . U . . .
H20 H 0.043387 0.275397 1.076823 0.094 Uiso 1 1 calc R U . . .
C21 C 0.0110(9) 0.1773(9) 1.0047(8) 0.091(3) Uani 1 1 d . U . . .
H21 H -0.031289 0.121716 1.060884 0.109 Uiso 1 1 calc R U . . .
C22 C 0.0317(9) 0.1690(8) 0.9088(8) 0.085(3) Uani 1 1 d . U . . .
H22 H 0.002996 0.107631 0.899684 0.102 Uiso 1 1 calc R U . . .
C23 C 0.0946(7) 0.2522(7) 0.8287(7) 0.074(2) Uani 1 1 d . U . . .
H23 H 0.108681 0.245414 0.765178 0.089 Uiso 1 1 calc R U . . .
C24 C 0.2719(7) 0.6108(6) 0.8573(6) 0.0624(18) Uani 1 1 d D U . . .
C25 C 0.1709(7) 0.4930(7) 1.0054(5) 0.0610(18) Uani 1 1 d . U . . .
C26 C 0.1674(7) 0.4551(7) 0.9280(6) 0.0649(19) Uani 1 1 d . U . . .
C27 C 0.3418(9) 0.7065(7) 0.7853(7) 0.069(2) Uani 0.939(4) 1 d D U P B 1
C28 C 0.2843(16) 0.8033(8) 0.7321(8) 0.089(3) Uani 0.939(4) 1 d D U P B 1
H28 H 0.198518 0.805303 0.739691 0.107 Uiso 0.939(4) 1 calc R U P B 1
C29 C 0.3563(16) 0.8956(9) 0.6681(9) 0.106(4) Uani 0.939(4) 1 d D U P B 1
H29 H 0.318794 0.958994 0.632148 0.128 Uiso 0.939(4) 1 calc R U P B 1
C30 C 0.4822(16) 0.8928(11) 0.6585(10) 0.107(4) Uani 0.939(4) 1 d D U P B 1
H30 H 0.529220 0.954777 0.615075 0.129 Uiso 0.939(4) 1 calc R U P B 1
C31 C 0.5408(13) 0.8023(10) 0.7104(10) 0.103(3) Uani 0.939(4) 1 d D U P B 1
H31 H 0.626132 0.802613 0.705083 0.123 Uiso 0.939(4) 1 calc R U P B 1
C32 C 0.4690(10) 0.7092(8) 0.7716(8) 0.078(2) Uani 0.939(4) 1 d D U P B 1
C33 C 0.2652(9) 0.6589(8) 1.0076(7) 0.080(2) Uani 1 1 d . U . . .
H33 H 0.312270 0.723501 0.973987 0.096 Uiso 1 1 calc R U . . .
C34 C 0.2206(10) 0.6250(10) 1.1086(7) 0.087(3) Uani 1 1 d . U . . .
H34 H 0.235945 0.668998 1.144087 0.104 Uiso 1 1 calc R U . . .
C35 C 0.1548(9) 0.5304(11) 1.1600(7) 0.089(3) Uani 1 1 d . U . . .
H35 H 0.126348 0.511449 1.229271 0.107 Uiso 1 1 calc R U . . .
C36 C 0.1287(8) 0.4609(9) 1.1124(6) 0.078(2) Uani 1 1 d . U . . .
H36 H 0.084858 0.394985 1.148897 0.094 Uiso 1 1 calc R U . . .
Br2A Br 0.1874(18) 0.8054(14) 0.7385(14) 0.086(6) Uani 0.061(4) 1 d D U P B 2
C27A C 0.383(2) 0.669(4) 0.789(5) 0.070(13) Uani 0.061(4) 1 d D U P B 2
C28A C 0.505(3) 0.657(5) 0.804(5) 0.079(13) Uani 0.061(4) 1 d D U P B 2
H28A H 0.527711 0.592263 0.850189 0.095 Uiso 0.061(4) 1 calc R U P B 2
C29A C 0.593(4) 0.742(6) 0.751(5) 0.086(14) Uani 0.061(4) 1 d D U P B 2
H29A H 0.673077 0.733218 0.762002 0.104 Uiso 0.061(4) 1 calc R U P B 2
C30A C 0.560(5) 0.838(5) 0.684(7) 0.098(14) Uani 0.061(4) 1 d D U P B 2
H30A H 0.619575 0.893569 0.648826 0.118 Uiso 0.061(4) 1 calc R U P B 2
C31A C 0.444(4) 0.853(5) 0.666(6) 0.097(12) Uani 0.061(4) 1 d D U P B 2
H31A H 0.422532 0.918853 0.619885 0.116 Uiso 0.061(4) 1 calc R U P B 2
C32A C 0.358(3) 0.769(4) 0.719(5) 0.088(12) Uani 0.061(4) 1 d D U P B 2
Cl3 Cl 0.0213(9) 1.0062(9) 0.7566(7) 0.167(4) Uani 0.5 1 d . . P . .
Cl2 Cl -0.0572(14) 0.8214(8) 0.6999(9) 0.224(7) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.891(9) . ?
Br2 C32 1.897(11) . ?
Cu1 Cl1 2.267(2) . ?
Cu1 N2 2.112(7) . ?
Cu1 N1 1.991(6) . ?
Cu1 N4 1.999(6) . ?
Cu1 N5 2.124(6) . ?
N3 C7 1.366(10) . ?
N3 C8 1.379(10) . ?
N3 C10 1.377(11) . ?
N2 C7 1.344(10) . ?
N2 C9 1.381(9) . ?
N1 C14 1.348(11) . ?
N1 C18 1.347(11) . ?
N4 C19 1.363(10) . ?
N4 C23 1.312(10) . ?
N5 C24 1.355(10) . ?
N5 C26 1.350(10) . ?
N6 C24 1.342(10) . ?
N6 C25 1.405(11) . ?
N6 C33 1.386(10) . ?
C1 C2 1.541(13) . ?
C1 C6 1.401(12) . ?
C1 C7 1.458(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.239(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(13) . ?
C8 C9 1.376(11) . ?
C8 C13 1.421(11) . ?
C9 C14 1.443(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.335(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.360(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(11) . ?
C19 C26 1.463(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(13) . ?
C23 H23 0.9300 . ?
C24 C27 1.443(12) . ?
C24 C27A 1.46(2) . ?
C25 C26 1.376(11) . ?
C25 C36 1.431(11) . ?
C27 C28 1.413(15) . ?
C27 C32 1.378(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.355(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.348(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(14) . ?
C36 H36 0.9300 . ?
Br2A C32A 1.90(2) . ?
C27A C28A 1.41(2) . ?
C27A C32A 1.39(2) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.40(3) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.37(3) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.36(3) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.38(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
N2 Cu1 Cl1 126.18(19) . . ?
N2 Cu1 N5 103.3(2) . . ?
N1 Cu1 Cl1 94.0(2) . . ?
N1 Cu1 N2 80.0(3) . . ?
N1 Cu1 N4 173.9(3) . . ?
N1 Cu1 N5 96.2(2) . . ?
N4 Cu1 Cl1 92.11(19) . . ?
N4 Cu1 N2 96.0(2) . . ?
N4 Cu1 N5 80.3(3) . . ?
N5 Cu1 Cl1 130.5(2) . . ?
C7 N3 C8 109.2(6) . . ?
C7 N3 C10 126.6(7) . . ?
C10 N3 C8 124.2(7) . . ?
C7 N2 Cu1 142.1(5) . . ?
C7 N2 C9 106.8(6) . . ?
C9 N2 Cu1 110.8(5) . . ?
C14 N1 Cu1 116.6(5) . . ?
C18 N1 Cu1 124.2(6) . . ?
C18 N1 C14 119.1(7) . . ?
C19 N4 Cu1 116.4(5) . . ?
C23 N4 Cu1 124.4(6) . . ?
C23 N4 C19 119.1(7) . . ?
C24 N5 Cu1 140.9(5) . . ?
C26 N5 Cu1 110.7(5) . . ?
C26 N5 C24 107.6(6) . . ?
C24 N6 C25 109.9(6) . . ?
C24 N6 C33 127.2(7) . . ?
C33 N6 C25 122.9(7) . . ?
C6 C1 C2 115.2(7) . . ?
C6 C1 C7 120.3(8) . . ?
C7 C1 C2 123.7(7) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.4(9) . . ?
C4 C3 H3 117.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(9) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(9) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 Br1 119.5(7) . . ?
C5 C6 Br1 119.3(7) . . ?
C5 C6 C1 121.2(9) . . ?
N3 C7 C1 122.5(7) . . ?
N2 C7 N3 108.9(6) . . ?
N2 C7 C1 128.6(7) . . ?
N3 C8 C13 116.7(8) . . ?
C9 C8 N3 105.2(6) . . ?
C9 C8 C13 138.1(8) . . ?
N2 C9 C14 116.4(7) . . ?
C8 C9 N2 109.9(7) . . ?
C8 C9 C14 133.6(7) . . ?
N3 C10 H10 121.2 . . ?
C11 C10 N3 117.6(8) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(9) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(9) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(9) . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C9 115.6(7) . . ?
N1 C14 C15 119.9(8) . . ?
C15 C14 C9 124.4(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.5(9) . . ?
C18 C17 H17 120.8 . . ?
N1 C18 C17 123.4(10) . . ?
N1 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N4 C19 C20 119.5(7) . . ?
N4 C19 C26 114.3(7) . . ?
C20 C19 C26 126.1(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(9) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(9) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(9) . . ?
C23 C22 H22 120.5 . . ?
N4 C23 C22 123.6(9) . . ?
N4 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N5 C24 C27 127.8(7) . . ?
N5 C24 C27A 119(3) . . ?
N6 C24 N5 108.2(7) . . ?
N6 C24 C27 124.0(7) . . ?
N6 C24 C27A 126(3) . . ?
N6 C25 C36 117.1(7) . . ?
C26 C25 N6 103.5(7) . . ?
C26 C25 C36 139.4(8) . . ?
N5 C26 C19 118.0(7) . . ?
N5 C26 C25 110.8(7) . . ?
C25 C26 C19 131.2(8) . . ?
C28 C27 C24 122.5(10) . . ?
C32 C27 C24 120.1(8) . . ?
C32 C27 C28 117.2(10) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(14) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(13) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(12) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8(12) . . ?
C32 C31 H31 121.1 . . ?
C27 C32 Br2 118.8(7) . . ?
C27 C32 C31 123.1(11) . . ?
C31 C32 Br2 118.0(9) . . ?
N6 C33 H33 121.4 . . ?
C34 C33 N6 117.2(9) . . ?
C34 C33 H33 121.4 . . ?
C33 C34 H34 118.6 . . ?
C35 C34 C33 122.9(9) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(9) . . ?
C36 C35 H35 119.1 . . ?
C25 C36 H36 120.9 . . ?
C35 C36 C25 118.1(9) . . ?
C35 C36 H36 120.9 . . ?
C28A C27A C24 128(3) . . ?
C32A C27A C24 113(2) . . ?
C32A C27A C28A 116(2) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A C27A 121(3) . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120(3) . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 119.2 . . ?
C31A C30A C29A 122(3) . . ?
C31A C30A H30A 119.2 . . ?
C30A C31A H31A 121.2 . . ?
C30A C31A C32A 118(3) . . ?
C32A C31A H31A 121.2 . . ?
C27A C32A Br2A 113.3(19) . . ?
C31A C32A Br2A 118(3) . . ?
C31A C32A C27A 124(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C7 N3 -176.0(6) . . . . ?
Cu1 N2 C7 C1 3.2(15) . . . . ?
Cu1 N2 C9 C8 177.3(5) . . . . ?
Cu1 N2 C9 C14 -6.6(8) . . . . ?
Cu1 N1 C14 C9 3.3(8) . . . . ?
Cu1 N1 C14 C15 -175.1(6) . . . . ?
Cu1 N1 C18 C17 173.9(7) . . . . ?
Cu1 N4 C19 C20 -173.2(6) . . . . ?
Cu1 N4 C19 C26 3.4(8) . . . . ?
Cu1 N4 C23 C22 174.6(7) . . . . ?
Cu1 N5 C24 N6 -169.3(6) . . . . ?
Cu1 N5 C24 C27 12.4(14) . . . . ?
Cu1 N5 C24 C27A -16.2(19) . . . . ?
Cu1 N5 C26 C19 -5.3(8) . . . . ?
Cu1 N5 C26 C25 172.9(5) . . . . ?
N3 C8 C9 N2 0.0(8) . . . . ?
N3 C8 C9 C14 -175.1(7) . . . . ?
N3 C8 C13 C12 1.0(11) . . . . ?
N3 C10 C11 C12 -1.3(13) . . . . ?
N2 C9 C14 N1 2.6(9) . . . . ?
N2 C9 C14 C15 -179.2(7) . . . . ?
N1 C14 C15 C16 -1.7(12) . . . . ?
N4 C19 C20 C21 -3.0(13) . . . . ?
N4 C19 C26 N5 1.6(10) . . . . ?
N4 C19 C26 C25 -176.3(8) . . . . ?
N5 C24 C27 C28 84.9(11) . . . . ?
N5 C24 C27 C32 -99.9(11) . . . . ?
N5 C24 C27A C28A -103(5) . . . . ?
N5 C24 C27A C32A 100(4) . . . . ?
N6 C24 C27 C28 -93.2(11) . . . . ?
N6 C24 C27 C32 82.0(11) . . . . ?
N6 C24 C27A C28A 45(6) . . . . ?
N6 C24 C27A C32A -113(4) . . . . ?
N6 C25 C26 N5 -0.3(8) . . . . ?
N6 C25 C26 C19 177.7(8) . . . . ?
N6 C25 C36 C35 0.8(12) . . . . ?
N6 C33 C34 C35 1.8(14) . . . . ?
C1 C2 C3 C4 -10.1(18) . . . . ?
C2 C1 C6 Br1 172.8(6) . . . . ?
C2 C1 C6 C5 -7.3(12) . . . . ?
C2 C1 C7 N3 -79.8(11) . . . . ?
C2 C1 C7 N2 101.2(11) . . . . ?
C2 C3 C4 C5 5.7(19) . . . . ?
C3 C4 C5 C6 -1.7(15) . . . . ?
C4 C5 C6 Br1 -176.8(7) . . . . ?
C4 C5 C6 C1 3.3(14) . . . . ?
C6 C1 C2 C3 10.6(13) . . . . ?
C6 C1 C7 N3 89.8(11) . . . . ?
C6 C1 C7 N2 -89.3(11) . . . . ?
C7 N3 C8 C9 -0.7(8) . . . . ?
C7 N3 C8 C13 -179.7(7) . . . . ?
C7 N3 C10 C11 179.5(8) . . . . ?
C7 N2 C9 C8 0.8(8) . . . . ?
C7 N2 C9 C14 176.9(6) . . . . ?
C7 C1 C2 C3 -179.4(10) . . . . ?
C7 C1 C6 Br1 2.4(11) . . . . ?
C7 C1 C6 C5 -177.7(8) . . . . ?
C8 N3 C7 N2 1.3(9) . . . . ?
C8 N3 C7 C1 -177.9(8) . . . . ?
C8 N3 C10 C11 1.6(13) . . . . ?
C8 C9 C14 N1 177.4(7) . . . . ?
C8 C9 C14 C15 -4.3(13) . . . . ?
C9 N2 C7 N3 -1.3(9) . . . . ?
C9 N2 C7 C1 177.9(8) . . . . ?
C9 C8 C13 C12 -177.4(9) . . . . ?
C9 C14 C15 C16 -179.9(7) . . . . ?
C10 N3 C7 N2 -176.8(8) . . . . ?
C10 N3 C7 C1 3.9(13) . . . . ?
C10 N3 C8 C9 177.4(7) . . . . ?
C10 N3 C8 C13 -1.5(11) . . . . ?
C10 C11 C12 C13 0.9(14) . . . . ?
C11 C12 C13 C8 -0.8(14) . . . . ?
C13 C8 C9 N2 178.5(9) . . . . ?
C13 C8 C9 C14 3.4(15) . . . . ?
C14 N1 C18 C17 -4.5(12) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C15 C16 C17 C18 -1.4(14) . . . . ?
C16 C17 C18 N1 3.4(14) . . . . ?
C18 N1 C14 C9 -178.1(7) . . . . ?
C18 N1 C14 C15 3.5(11) . . . . ?
C19 N4 C23 C22 -0.8(12) . . . . ?
C19 C20 C21 C22 1.5(14) . . . . ?
C20 C19 C26 N5 177.9(7) . . . . ?
C20 C19 C26 C25 0.1(13) . . . . ?
C20 C21 C22 C23 0.3(15) . . . . ?
C21 C22 C23 N4 -0.7(14) . . . . ?
C23 N4 C19 C20 2.6(11) . . . . ?
C23 N4 C19 C26 179.2(7) . . . . ?
C24 N5 C26 C19 -177.1(6) . . . . ?
C24 N5 C26 C25 1.2(9) . . . . ?
C24 N6 C25 C26 -0.8(8) . . . . ?
C24 N6 C25 C36 179.2(7) . . . . ?
C24 N6 C33 C34 179.9(8) . . . . ?
C24 C27 C28 C29 176.0(9) . . . . ?
C24 C27 C32 Br2 4.7(12) . . . . ?
C24 C27 C32 C31 -174.1(10) . . . . ?
C24 C27A C28A C29A -157(7) . . . . ?
C24 C27A C32A Br2A 4(6) . . . . ?
C24 C27A C32A C31A 161(6) . . . . ?
C25 N6 C24 N5 1.5(8) . . . . ?
C25 N6 C24 C27 179.9(8) . . . . ?
C25 N6 C24 C27A -149(2) . . . . ?
C25 N6 C33 C34 -2.4(12) . . . . ?
C26 N5 C24 N6 -1.7(8) . . . . ?
C26 N5 C24 C27 -179.9(8) . . . . ?
C26 N5 C24 C27A 151.5(17) . . . . ?
C26 C19 C20 C21 -179.2(8) . . . . ?
C26 C25 C36 C35 -179.2(9) . . . . ?
C27 C28 C29 C30 -1.1(17) . . . . ?
C28 C27 C32 Br2 -179.8(7) . . . . ?
C28 C27 C32 C31 1.3(15) . . . . ?
C28 C29 C30 C31 -0.6(19) . . . . ?
C29 C30 C31 C32 2.6(19) . . . . ?
C30 C31 C32 Br2 178.2(9) . . . . ?
C30 C31 C32 C27 -3.0(17) . . . . ?
C32 C27 C28 C29 0.7(14) . . . . ?
C33 N6 C24 N5 179.5(8) . . . . ?
C33 N6 C24 C27 -2.2(13) . . . . ?
C33 N6 C24 C27A 29(2) . . . . ?
C33 N6 C25 C26 -178.8(7) . . . . ?
C33 N6 C25 C36 1.1(11) . . . . ?
C33 C34 C35 C36 0.2(16) . . . . ?
C34 C35 C36 C25 -1.5(14) . . . . ?
C36 C25 C26 N5 179.8(9) . . . . ?
C36 C25 C26 C19 -2.3(16) . . . . ?
C27A C28A C29A C30A 0.0(4) . . . . ?
C28A C27A C32A Br2A -157(6) . . . . ?
C28A C27A C32A C31A 0.0(7) . . . . ?
C28A C29A C30A C31A 0.0(7) . . . . ?
C29A C30A C31A C32A 0.0(9) . . . . ?
C30A C31A C32A Br2A 156(6) . . . . ?
C30A C31A C32A C27A 0.0(8) . . . . ?
C32A C27A C28A C29A 0.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 246.1 100.9 '10 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1f
_database_code_depnum_ccdc_archive 'CCDC 2454026'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        75A7Ni
_chemical_formula_moiety         'C32 H22 N4 Ni O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H36 N6 Ni O8'
_chemical_formula_weight         763.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.2559(6)
_cell_length_b                   11.6096(3)
_cell_length_c                   18.5736(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.440(4)
_cell_angle_gamma                90
_cell_volume                     3549.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.4910
_cell_measurement_theta_min      2.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  87.00   1.00   16.80    --   20.76 178.00-180.00   46
  2  ω    -50.00  77.00   1.00   16.80    --   20.76   0.00  90.00  127
  3  ω     24.00  72.00   1.00   16.80    --   20.76  57.00 -60.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3590
_reflns_number_total             4078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+5.6561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ni1-H3B \\sim Ni1-H3A
 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.17154(3) 0.750000 0.02578(13) Uani 1 2 d DS T P . .
O1 O 0.80534(10) 0.34769(17) 0.96959(11) 0.0415(4) Uani 1 1 d . . . . .
O2 O 0.89336(10) 0.26974(19) 0.91945(11) 0.0453(5) Uani 1 1 d . . . . .
O3 O 0.46108(11) 0.30345(16) 0.80770(10) 0.0374(4) Uani 1 1 d G . . . .
H3A H 0.436095 0.288856 0.839740 0.056 Uiso 1 1 d DG U . . .
H3B H 0.438759 0.364499 0.785748 0.056 Uiso 1 1 d DG U . . .
N2 N 0.54631(11) 0.05210(16) 0.69048(11) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.62236(11) 0.16239(16) 0.82160(11) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.59150(14) 0.2939(2) 0.95819(14) 0.0350(5) Uani 1 1 d . . . . .
H1 H 0.547045 0.249711 0.932012 0.042 Uiso 1 1 calc R U . . .
C2 C 0.58584(17) 0.3627(3) 1.01635(16) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.537369 0.365753 1.028504 0.055 Uiso 1 1 calc R U . . .
C3 C 0.65165(19) 0.4279(3) 1.05723(18) 0.0549(8) Uani 1 1 d . . . . .
H3 H 0.647170 0.475055 1.096249 0.066 Uiso 1 1 calc R U . . .
C4 C 0.72391(18) 0.4223(3) 1.03972(17) 0.0504(7) Uani 1 1 d . . . . .
H4 H 0.768435 0.465403 1.067101 0.061 Uiso 1 1 calc R U . . .
C5 C 0.72971(15) 0.3525(2) 0.98136(14) 0.0359(5) Uani 1 1 d . . . . .
C6 C 0.66324(13) 0.2891(2) 0.93744(13) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.67576(12) 0.22306(19) 0.87617(12) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.82232(14) 0.2737(2) 0.91799(13) 0.0333(5) Uani 1 1 d . . . . .
C9 C 0.75517(13) 0.2129(2) 0.86979(12) 0.0294(5) Uani 1 1 d . . . . .
C10 C 0.75002(13) 0.1393(2) 0.80876(13) 0.0306(5) Uani 1 1 d . . . . .
H10 H 0.792219 0.114868 0.790940 0.037 Uiso 1 1 calc R U . . .
C11 C 0.66900(13) 0.1110(2) 0.78082(12) 0.0288(4) Uani 1 1 d . . . . .
C12 C 0.62787(13) 0.0430(2) 0.71439(13) 0.0301(5) Uani 1 1 d . . . . .
C13 C 0.66902(16) -0.0257(2) 0.67629(16) 0.0423(6) Uani 1 1 d . . . . .
H13 H 0.725338 -0.031573 0.693461 0.051 Uiso 1 1 calc R U . . .
C14 C 0.62508(18) -0.0850(3) 0.61273(17) 0.0502(7) Uani 1 1 d . . . . .
H14 H 0.651483 -0.131099 0.586507 0.060 Uiso 1 1 calc R U . . .
C15 C 0.54137(18) -0.0750(2) 0.58845(15) 0.0455(6) Uani 1 1 d . . . . .
H15 H 0.510605 -0.114083 0.545736 0.055 Uiso 1 1 calc R U . . .
C16 C 0.50461(15) -0.0060(2) 0.62884(14) 0.0381(5) Uani 1 1 d . . . . .
H16 H 0.448314 0.000566 0.612590 0.046 Uiso 1 1 calc R U . . .
O4 O 0.6001(2) 0.5100(3) 0.7389(2) 0.1116(13) Uani 1 1 d . . . . .
N3 N 0.6128(2) 0.6420(3) 0.82799(19) 0.0684(8) Uani 1 1 d . . . . .
C17 C 0.6161(5) 0.6607(7) 0.9058(4) 0.166(3) Uani 1 1 d . . . . .
H17A H 0.669935 0.684275 0.934175 0.249 Uiso 1 1 calc R U . . .
H17B H 0.602614 0.590471 0.926636 0.249 Uiso 1 1 calc R U . . .
H17C H 0.578033 0.719640 0.908366 0.249 Uiso 1 1 calc R U . . .
C18 C 0.6343(4) 0.7325(4) 0.7864(4) 0.130(2) Uani 1 1 d . . . . .
H18A H 0.629031 0.706438 0.736070 0.195 Uiso 1 1 calc R U . . .
H18B H 0.689435 0.755252 0.810566 0.195 Uiso 1 1 calc R U . . .
H18C H 0.598890 0.797032 0.784277 0.195 Uiso 1 1 calc R U . . .
C19 C 0.5989(2) 0.5374(3) 0.8024(3) 0.0723(11) Uani 1 1 d . . . . .
H19 H 0.587536 0.481128 0.833439 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0920(17) 2_656 ?
Ni1 O3 2.0920(17) . ?
Ni1 N2 2.0767(19) 2_656 ?
Ni1 N2 2.0767(19) . ?
Ni1 N1 2.1342(18) . ?
Ni1 N1 2.1342(18) 2_656 ?
O1 C5 1.387(3) . ?
O1 C8 1.382(3) . ?
O2 C8 1.219(3) . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8502 . ?
N2 C12 1.347(3) . ?
N2 C16 1.338(3) . ?
N1 C7 1.346(3) . ?
N1 C11 1.394(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 C6 1.401(3) . ?
C6 C7 1.441(3) . ?
C7 C9 1.415(3) . ?
C8 C9 1.421(3) . ?
C9 C10 1.401(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(3) . ?
C11 C12 1.458(3) . ?
C12 C13 1.394(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9300 . ?
O4 C19 1.229(5) . ?
N3 C17 1.446(7) . ?
N3 C18 1.418(6) . ?
N3 C19 1.299(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?

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
O3 Ni1 O3 85.88(10) . 2_656 ?
O3 Ni1 N1 97.28(7) . . ?
O3 Ni1 N1 97.28(7) 2_656 2_656 ?
O3 Ni1 N1 86.91(7) 2_656 . ?
O3 Ni1 N1 86.91(7) . 2_656 ?
N2 Ni1 O3 88.98(7) . 2_656 ?
N2 Ni1 O3 174.45(7) 2_656 2_656 ?
N2 Ni1 O3 174.45(7) . . ?
N2 Ni1 O3 88.98(7) 2_656 . ?
N2 Ni1 N2 96.22(11) 2_656 . ?
N2 Ni1 N1 95.84(7) 2_656 . ?
N2 Ni1 N1 95.84(7) . 2_656 ?
N2 Ni1 N1 80.32(7) . . ?
N2 Ni1 N1 80.32(7) 2_656 2_656 ?
N1 Ni1 N1 174.29(10) . 2_656 ?
C8 O1 C5 122.62(19) . . ?
Ni1 O3 H3A 121.4 . . ?
Ni1 O3 H3B 122.2 . . ?
H3A O3 H3B 104.5 . . ?
C12 N2 Ni1 114.06(15) . . ?
C16 N2 Ni1 126.73(16) . . ?
C16 N2 C12 118.9(2) . . ?
C7 N1 Ni1 140.28(15) . . ?
C7 N1 C11 104.86(18) . . ?
C11 N1 Ni1 107.89(14) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.1(2) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
O1 C5 C6 122.1(2) . . ?
C4 C5 O1 116.1(2) . . ?
C4 C5 C6 121.7(2) . . ?
C1 C6 C7 126.3(2) . . ?
C5 C6 C1 117.0(2) . . ?
C5 C6 C7 116.7(2) . . ?
N1 C7 C6 129.94(19) . . ?
N1 C7 C9 110.79(19) . . ?
C9 C7 C6 119.2(2) . . ?
O1 C8 C9 116.3(2) . . ?
O2 C8 O1 115.4(2) . . ?
O2 C8 C9 128.3(2) . . ?
C7 C9 C8 122.2(2) . . ?
C10 C9 C7 106.87(19) . . ?
C10 C9 C8 130.9(2) . . ?
C9 C10 H10 127.4 . . ?
C11 C10 C9 105.15(19) . . ?
C11 C10 H10 127.4 . . ?
N1 C11 C12 118.55(19) . . ?
C10 C11 N1 112.3(2) . . ?
C10 C11 C12 129.0(2) . . ?
N2 C12 C11 115.59(19) . . ?
N2 C12 C13 121.2(2) . . ?
C13 C12 C11 123.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
N2 C16 C15 122.9(2) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 N3 C17 119.7(5) . . ?
C19 N3 C17 117.0(5) . . ?
C19 N3 C18 122.9(4) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 N3 122.6(4) . . ?
O4 C19 H19 118.7 . . ?
N3 C19 H19 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C12 C11 4.5(3) . . . . ?
Ni1 N2 C12 C13 -174.30(19) . . . . ?
Ni1 N2 C16 C15 173.3(2) . . . . ?
Ni1 N1 C7 C6 38.6(4) . . . . ?
Ni1 N1 C7 C9 -143.6(2) . . . . ?
Ni1 N1 C11 C10 156.80(16) . . . . ?
Ni1 N1 C11 C12 -19.7(2) . . . . ?
O1 C5 C6 C1 175.3(2) . . . . ?
O1 C5 C6 C7 -3.4(4) . . . . ?
O1 C8 C9 C7 -2.8(3) . . . . ?
O1 C8 C9 C10 174.7(2) . . . . ?
O2 C8 C9 C7 177.8(2) . . . . ?
O2 C8 C9 C10 -4.7(5) . . . . ?
N2 C12 C13 C14 0.3(4) . . . . ?
N1 C7 C9 C8 176.5(2) . . . . ?
N1 C7 C9 C10 -1.5(3) . . . . ?
N1 C11 C12 N2 11.1(3) . . . . ?
N1 C11 C12 C13 -170.1(2) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C1 C6 C7 N1 7.5(4) . . . . ?
C1 C6 C7 C9 -170.1(2) . . . . ?
C2 C1 C6 C5 3.4(4) . . . . ?
C2 C1 C6 C7 -178.0(2) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 O1 -177.2(3) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C4 C5 C6 C1 -3.8(4) . . . . ?
C4 C5 C6 C7 177.5(3) . . . . ?
C5 O1 C8 O2 -172.3(2) . . . . ?
C5 O1 C8 C9 8.2(3) . . . . ?
C5 C6 C7 N1 -174.0(2) . . . . ?
C5 C6 C7 C9 8.4(3) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C7 C9 C8 -5.5(3) . . . . ?
C6 C7 C9 C10 176.5(2) . . . . ?
C7 N1 C11 C10 -0.4(3) . . . . ?
C7 N1 C11 C12 -176.9(2) . . . . ?
C7 C9 C10 C11 1.2(3) . . . . ?
C8 O1 C5 C4 173.9(2) . . . . ?
C8 O1 C5 C6 -5.2(4) . . . . ?
C8 C9 C10 C11 -176.6(2) . . . . ?
C9 C10 C11 N1 -0.5(3) . . . . ?
C9 C10 C11 C12 175.5(2) . . . . ?
C10 C11 C12 N2 -164.7(2) . . . . ?
C10 C11 C12 C13 14.0(4) . . . . ?
C11 N1 C7 C6 -176.6(2) . . . . ?
C11 N1 C7 C9 1.2(2) . . . . ?
C11 C12 C13 C14 -178.4(2) . . . . ?
C12 N2 C16 C15 0.0(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 N2 0.2(4) . . . . ?
C16 N2 C12 C11 178.6(2) . . . . ?
C16 N2 C12 C13 -0.2(3) . . . . ?
C17 N3 C19 O4 -175.0(5) . . . . ?
C18 N3 C19 O4 -3.0(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2453769'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Br Cl2 N3 Pt'
_chemical_formula_sum            'C18 H12 Br Cl2 N3 Pt'
_chemical_formula_weight         616.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.7953(9)
_cell_length_b                   11.0716(4)
_cell_length_c                   14.8496(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.0950(10)
_cell_angle_gamma                90
_cell_volume                     3808.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.752
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.5174.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47904
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3437
_reflns_number_total             4108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+43.6681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.28848(2) 0.94034(2) 0.68372(2) 0.03503(7) Uani 1 1 d . . . . .
Br1 Br 0.47801(3) 0.76360(9) 0.84797(7) 0.0824(3) Uani 1 1 d . . . . .
Cl1 Cl 0.25945(7) 1.11568(14) 0.59265(12) 0.0553(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36689(7) 1.04147(13) 0.80055(11) 0.0516(4) Uani 1 1 d . . . . .
N1 N 0.22299(19) 0.8410(4) 0.5804(3) 0.0381(10) Uani 1 1 d . . . . .
N2 N 0.30980(19) 0.7752(4) 0.7482(3) 0.0354(10) Uani 1 1 d . . . . .
N3 N 0.3515(2) 0.6041(4) 0.8136(3) 0.0379(10) Uani 1 1 d . . . . .
C1 C 0.2277(2) 0.7189(5) 0.5959(4) 0.0382(12) Uani 1 1 d . . . . .
C2 C 0.1780(3) 0.8849(6) 0.4987(4) 0.0470(14) Uani 1 1 d . . . . .
H2 H 0.174997 0.967846 0.487653 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1362(3) 0.8101(7) 0.4310(5) 0.0541(16) Uani 1 1 d . . . . .
H3 H 0.105543 0.842130 0.374976 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1406(3) 0.6882(7) 0.4477(5) 0.0534(16) Uani 1 1 d . . . . .
H4 H 0.112649 0.636499 0.403135 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1864(3) 0.6423(6) 0.5305(5) 0.0483(15) Uani 1 1 d . . . . .
H5 H 0.189458 0.559551 0.542287 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2775(2) 0.6819(5) 0.6854(4) 0.0394(12) Uani 1 1 d . . . . .
C7 C 0.3533(2) 0.7271(5) 0.8268(4) 0.0364(12) Uani 1 1 d . . . . .
C8 C 0.3041(2) 0.5748(5) 0.7231(4) 0.0365(12) Uani 1 1 d . . . . .
C9 C 0.3940(2) 0.7853(5) 0.9206(4) 0.0378(12) Uani 1 1 d . . . . .
C10 C 0.3734(3) 0.8177(5) 0.9924(5) 0.0524(16) Uani 1 1 d . . . . .
H10 H 0.335587 0.801732 0.980526 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4112(4) 0.8732(6) 1.0794(5) 0.0634(19) Uani 1 1 d . . . . .
H11 H 0.398456 0.897436 1.126172 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4683(3) 0.8934(6) 1.0984(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.493269 0.930167 1.158150 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4883(3) 0.8607(6) 1.0318(5) 0.0585(18) Uani 1 1 d . . . . .
H13 H 0.526572 0.874854 1.045347 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4510(3) 0.8059(6) 0.9429(5) 0.0482(14) Uani 1 1 d . . . . .
C15 C 0.3895(3) 0.5177(6) 0.8738(5) 0.0482(14) Uani 1 1 d . . . . .
H15 H 0.420010 0.538914 0.934597 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3813(3) 0.4020(6) 0.8427(5) 0.0564(17) Uani 1 1 d . . . . .
H16 H 0.406405 0.342704 0.882841 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3356(3) 0.3695(6) 0.7505(5) 0.0549(16) Uani 1 1 d . . . . .
H17 H 0.331936 0.289628 0.729331 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2971(3) 0.4511(5) 0.6927(5) 0.0481(14) Uani 1 1 d . . . . .
H18 H 0.266085 0.427549 0.633247 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.2951(15) . ?
Pt1 Cl2 2.2951(14) . ?
Pt1 N1 2.034(4) . ?
Pt1 N2 2.024(4) . ?
Br1 C14 1.887(7) . ?
N1 C1 1.368(7) . ?
N1 C2 1.348(7) . ?
N2 C6 1.395(7) . ?
N2 C7 1.324(7) . ?
N3 C7 1.374(7) . ?
N3 C8 1.400(7) . ?
N3 C15 1.379(7) . ?
C1 C5 1.373(8) . ?
C1 C6 1.443(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.361(8) . ?
C7 C9 1.473(7) . ?
C8 C18 1.429(8) . ?
C9 C10 1.428(9) . ?
C9 C14 1.377(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.346(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.406(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.337(9) . ?
C18 H18 0.9300 . ?

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
Cl1 Pt1 Cl2 89.05(6) . . ?
N1 Pt1 Cl1 93.76(14) . . ?
N1 Pt1 Cl2 175.83(14) . . ?
N2 Pt1 Cl1 173.15(13) . . ?
N2 Pt1 Cl2 96.75(13) . . ?
N2 Pt1 N1 80.26(18) . . ?
C1 N1 Pt1 115.1(4) . . ?
C2 N1 Pt1 125.8(4) . . ?
C2 N1 C1 119.0(5) . . ?
C6 N2 Pt1 113.2(4) . . ?
C7 N2 Pt1 136.8(4) . . ?
C7 N2 C6 108.5(5) . . ?
C7 N3 C8 109.0(4) . . ?
C7 N3 C15 128.7(5) . . ?
C15 N3 C8 122.2(5) . . ?
N1 C1 C5 120.5(5) . . ?
N1 C1 C6 114.4(5) . . ?
C5 C1 C6 125.1(6) . . ?
N1 C2 H2 119.1 . . ?
N1 C2 C3 121.8(6) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C1 C5 C4 119.9(6) . . ?
C1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C6 C1 115.7(5) . . ?
C8 C6 N2 108.9(5) . . ?
C8 C6 C1 135.3(5) . . ?
N2 C7 N3 108.1(5) . . ?
N2 C7 C9 129.3(5) . . ?
N3 C7 C9 122.2(5) . . ?
N3 C8 C18 117.5(5) . . ?
C6 C8 N3 105.3(5) . . ?
C6 C8 C18 137.2(5) . . ?
C10 C9 C7 118.2(5) . . ?
C14 C9 C7 122.7(5) . . ?
C14 C9 C10 119.1(5) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.1(7) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(7) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 Br1 119.1(4) . . ?
C9 C14 C13 121.5(6) . . ?
C13 C14 Br1 119.4(5) . . ?
N3 C15 H15 120.7 . . ?
C16 C15 N3 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(6) . . ?
C18 C17 H17 119.3 . . ?
C8 C18 H18 120.4 . . ?
C17 C18 C8 119.3(6) . . ?
C17 C18 H18 120.4 . . ?

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
Pt1 N1 C1 C5 -179.3(4) . . . . ?
Pt1 N1 C1 C6 2.1(6) . . . . ?
Pt1 N1 C2 C3 178.2(4) . . . . ?
Pt1 N2 C6 C1 -12.3(6) . . . . ?
Pt1 N2 C6 C8 164.2(4) . . . . ?
Pt1 N2 C7 N3 -161.3(4) . . . . ?
Pt1 N2 C7 C9 26.1(9) . . . . ?
N1 C1 C5 C4 1.3(9) . . . . ?
N1 C1 C6 N2 6.7(7) . . . . ?
N1 C1 C6 C8 -168.5(6) . . . . ?
N1 C2 C3 C4 0.2(10) . . . . ?
N2 C6 C8 N3 3.5(6) . . . . ?
N2 C6 C8 C18 -173.3(7) . . . . ?
N2 C7 C9 C10 73.8(8) . . . . ?
N2 C7 C9 C14 -108.3(7) . . . . ?
N3 C7 C9 C10 -97.9(6) . . . . ?
N3 C7 C9 C14 80.0(7) . . . . ?
N3 C8 C18 C17 -0.3(9) . . . . ?
N3 C15 C16 C17 0.6(10) . . . . ?
C1 N1 C2 C3 0.8(9) . . . . ?
C1 C6 C8 N3 179.0(6) . . . . ?
C1 C6 C8 C18 2.1(12) . . . . ?
C2 N1 C1 C5 -1.6(8) . . . . ?
C2 N1 C1 C6 179.8(5) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C1 -0.3(10) . . . . ?
C5 C1 C6 N2 -171.8(5) . . . . ?
C5 C1 C6 C8 13.0(11) . . . . ?
C6 N2 C7 N3 3.0(6) . . . . ?
C6 N2 C7 C9 -169.6(5) . . . . ?
C6 C1 C5 C4 179.7(6) . . . . ?
C6 C8 C18 C17 176.2(7) . . . . ?
C7 N2 C6 C1 179.4(5) . . . . ?
C7 N2 C6 C8 -4.2(6) . . . . ?
C7 N3 C8 C6 -1.7(6) . . . . ?
C7 N3 C8 C18 175.9(5) . . . . ?
C7 N3 C15 C16 -175.6(6) . . . . ?
C7 C9 C10 C11 -179.3(5) . . . . ?
C7 C9 C14 Br1 2.3(8) . . . . ?
C7 C9 C14 C13 -179.9(6) . . . . ?
C8 N3 C7 N2 -0.8(6) . . . . ?
C8 N3 C7 C9 172.4(5) . . . . ?
C8 N3 C15 C16 1.9(9) . . . . ?
C9 C10 C11 C12 -2.1(10) . . . . ?
C10 C9 C14 Br1 -179.8(4) . . . . ?
C10 C9 C14 C13 -2.1(9) . . . . ?
C10 C11 C12 C13 0.8(11) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C12 C13 C14 Br1 178.5(5) . . . . ?
C12 C13 C14 C9 0.7(10) . . . . ?
C14 C9 C10 C11 2.7(9) . . . . ?
C15 N3 C7 N2 176.9(5) . . . . ?
C15 N3 C7 C9 -9.9(9) . . . . ?
C15 N3 C8 C6 -179.6(5) . . . . ?
C15 N3 C8 C18 -2.0(8) . . . . ?
C15 C16 C17 C18 -3.0(11) . . . . ?
C16 C17 C18 C8 2.8(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.078 0.250 103.6 39.6 '2.25 meoh'
2 0.000 -0.078 0.750 103.6 41.5 '2.25 meoh'
3 0.500 0.422 0.750 103.6 41.5 '2.25 meoh'
4 0.500 0.578 0.250 103.6 39.6 '2.25 meoh'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2f
_database_code_depnum_ccdc_archive 'CCDC 2454027'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        75A7Pd
_chemical_formula_moiety         'C32 H18 N4 O4 Pd'
_chemical_formula_sum            'C32 H18 N4 O4 Pd'
_chemical_formula_weight         628.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOPd
_chemical_oxdiff_usercomment     Mo
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7057(6)
_cell_length_b                   11.2188(5)
_cell_length_c                   12.7019(6)
_cell_angle_alpha                68.128(5)
_cell_angle_beta                 69.582(5)
_cell_angle_gamma                62.805(5)
_cell_volume                     1229.42(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4460
_cell_measurement_theta_min      3.0720
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  90.00   0.50    8.10    --   20.76  57.00 150.00  182
  2  ω    -14.00  32.00   0.50    8.10    --   20.76  89.00-139.00   92
  3  ω     -1.00  43.00   0.50    8.10    --   20.76 -38.00-120.00   88
  4  ω     15.00  59.00   0.50    8.10    --   20.76 -99.00  30.00   88
  5  ω    -48.00  41.00   0.50    8.10    --   20.76 -57.00-120.00  178
  6  ω    -48.00  36.00   0.50    8.10    --   20.76 -57.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0661957000
_diffrn_orient_matrix_UB_12      -0.0464172000
_diffrn_orient_matrix_UB_13      0.0166165000
_diffrn_orient_matrix_UB_21      -0.0201591000
_diffrn_orient_matrix_UB_22      -0.0567422000
_diffrn_orient_matrix_UB_23      0.0125711000
_diffrn_orient_matrix_UB_31      0.0321370000
_diffrn_orient_matrix_UB_32      -0.0056236000
_diffrn_orient_matrix_UB_33      -0.0580047000
_diffrn_oxdiff_ac4_digest_frames 
;
01bdc9c4f2c9118ce9cfe41d5dedcfd1af00830cd1f
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3695
_reflns_number_total             4327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+1.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C3(H3), C2(H2), C23(H23), C19(H19), C10(H10), C5(H5),
 C4(H4), C31(H31), C28(H28), C29(H29), C14(H14), C30(H30), C17(H17), C18(H18),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74642(5) 0.39104(5) 0.74188(3) 0.0411(2) Uani 1 1 d . . . . .
O3 O 0.5907(5) 0.8130(5) 0.9848(4) 0.0572(11) Uani 1 1 d . . . . .
O1 O 0.9168(5) 0.8753(5) 0.4975(4) 0.0607(12) Uani 1 1 d . . . . .
N3 N 0.6947(5) 0.4693(5) 0.8773(4) 0.0368(10) Uani 1 1 d . . . . .
N1 N 0.8020(5) 0.5384(5) 0.6061(4) 0.0378(10) Uani 1 1 d . . . . .
N2 N 0.7291(5) 0.3441(5) 0.6035(4) 0.0453(12) Uani 1 1 d . . . . .
N4 N 0.7571(5) 0.2122(5) 0.8807(4) 0.0450(12) Uani 1 1 d . . . . .
O2 O 0.8869(6) 0.9146(6) 0.3240(5) 0.0808(17) Uani 1 1 d . . . . .
C26 C 0.6482(5) 0.5939(6) 0.9006(5) 0.0347(11) Uani 1 1 d . . . . .
C1 C 0.9108(5) 0.6686(6) 0.6535(5) 0.0376(12) Uani 1 1 d . . . . .
C27 C 0.5902(6) 0.7327(6) 0.8308(5) 0.0392(12) Uani 1 1 d . . . . .
O4 O 0.6304(7) 0.6769(6) 1.1560(4) 0.0878(18) Uani 1 1 d . . . . .
C32 C 0.5677(6) 0.8383(6) 0.8770(5) 0.0438(13) Uani 1 1 d . . . . .
C6 C 0.9350(6) 0.7924(7) 0.6068(6) 0.0479(14) Uani 1 1 d . . . . .
C9 C 0.8524(6) 0.6391(6) 0.5823(5) 0.0362(12) Uani 1 1 d . . . . .
C13 C 0.6884(6) 0.4493(8) 0.4109(5) 0.0513(15) Uani 1 1 d . . . . .
H13 H 0.685707 0.522184 0.344344 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6555(6) 0.5725(6) 1.0149(5) 0.0433(13) Uani 1 1 d . . . . .
C12 C 0.7297(6) 0.4451(6) 0.5042(5) 0.0409(13) Uani 1 1 d . . . . .
C11 C 0.7722(6) 0.5509(6) 0.5045(5) 0.0372(12) Uani 1 1 d . . . . .
C20 C 0.7926(6) 0.1157(7) 1.0740(5) 0.0455(14) Uani 1 1 d . . . . .
H20 H 0.794455 0.127489 1.142054 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7233(6) 0.3687(6) 0.9796(4) 0.0372(12) Uani 1 1 d . . . . .
C3 C 1.0030(7) 0.6254(8) 0.8178(5) 0.0560(17) Uani 1 1 d . . . . .
H3 H 1.029455 0.567628 0.887599 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7589(5) 0.2277(6) 0.9808(5) 0.0382(12) Uani 1 1 d . . . . .
C2 C 0.9490(6) 0.5845(7) 0.7586(5) 0.0442(14) Uani 1 1 d . . . . .
H2 H 0.938191 0.499615 0.789582 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8472(6) 0.7195(6) 0.4677(5) 0.0429(13) Uani 1 1 d . . . . .
C23 C 0.7020(6) 0.4274(6) 1.0649(5) 0.0448(14) Uani 1 1 d . . . . .
H23 H 0.715353 0.381300 1.140369 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8239(7) -0.0153(7) 1.0656(6) 0.0556(17) Uani 1 1 d . . . . .
H19 H 0.847296 -0.092396 1.127777 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7976(6) 0.6607(6) 0.4184(5) 0.0453(14) Uani 1 1 d . . . . .
H10 H 0.784737 0.690050 0.342760 0.054 Uiso 1 1 calc R U . . .
C5 C 0.9852(7) 0.8354(7) 0.6677(6) 0.0563(17) Uani 1 1 d . . . . .
H5 H 0.996926 0.919914 0.637393 0.068 Uiso 1 1 calc R U . . .
C4 C 1.0174(7) 0.7519(8) 0.7733(6) 0.0589(18) Uani 1 1 d . . . . .
H4 H 1.049298 0.781067 0.815202 0.071 Uiso 1 1 calc R U . . .
C31 C 0.5135(7) 0.9762(7) 0.8175(6) 0.0584(17) Uani 1 1 d . . . . .
H31 H 0.502792 1.045239 0.847512 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5469(6) 0.7731(7) 0.7259(5) 0.0455(14) Uani 1 1 d . . . . .
H28 H 0.557110 0.705904 0.694000 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4898(7) 0.9106(8) 0.6705(6) 0.0587(18) Uani 1 1 d . . . . .
H29 H 0.460252 0.935492 0.601978 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6513(7) 0.3431(9) 0.4185(6) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.626272 0.341570 0.356004 0.078 Uiso 1 1 calc R U . . .
C25 C 0.6263(8) 0.6826(7) 1.0615(6) 0.0561(16) Uani 1 1 d . . . . .
C30 C 0.4755(7) 1.0111(7) 0.7137(7) 0.0630(19) Uani 1 1 d . . . . .
H30 H 0.440003 1.103654 0.673282 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8844(7) 0.8406(7) 0.4192(6) 0.0542(16) Uani 1 1 d . . . . .
C17 C 0.7917(8) 0.0817(7) 0.8769(6) 0.0589(17) Uani 1 1 d . . . . .
H17 H 0.796142 0.068352 0.807536 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8198(8) -0.0290(7) 0.9670(7) 0.0607(18) Uani 1 1 d . . . . .
H18 H 0.836452 -0.115460 0.961022 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6519(9) 0.2426(10) 0.5171(7) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.626639 0.170801 0.523278 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6890(9) 0.2442(8) 0.6086(6) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.686653 0.174050 0.676806 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.013(4) . ?
Pd1 N1 2.030(4) . ?
Pd1 N2 2.100(5) . ?
Pd1 N4 2.108(5) . ?
O3 C32 1.378(7) . ?
O3 C25 1.386(8) . ?
O1 C6 1.375(8) . ?
O1 C7 1.384(8) . ?
N3 C26 1.363(7) . ?
N3 C22 1.387(7) . ?
N1 C9 1.360(7) . ?
N1 C11 1.378(7) . ?
N2 C12 1.345(7) . ?
N2 C16 1.345(8) . ?
N4 C21 1.352(7) . ?
N4 C17 1.352(8) . ?
O2 C7 1.183(8) . ?
C26 C27 1.439(8) . ?
C26 C24 1.405(8) . ?
C1 C6 1.398(8) . ?
C1 C9 1.458(7) . ?
C1 C2 1.390(8) . ?
C27 C32 1.401(8) . ?
C27 C28 1.409(8) . ?
O4 C25 1.193(8) . ?
C32 C31 1.384(9) . ?
C6 C5 1.388(9) . ?
C9 C8 1.403(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(8) . ?
C13 C14 1.381(9) . ?
C24 C23 1.418(9) . ?
C24 C25 1.428(9) . ?
C12 C11 1.453(8) . ?
C11 C10 1.372(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(8) . ?
C20 C19 1.387(9) . ?
C22 C21 1.443(8) . ?
C22 C23 1.372(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(8) . ?
C3 C4 1.379(10) . ?
C2 H2 0.9300 . ?
C8 C10 1.403(8) . ?
C8 C7 1.444(9) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.336(10) . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.373(10) . ?
C4 H4 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.379(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.337(11) . ?
C30 H30 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.335(10) . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.362(10) . ?
C16 H16 0.9300 . ?

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
N3 Pd1 N1 101.86(18) . . ?
N3 Pd1 N2 161.52(19) . . ?
N3 Pd1 N4 79.38(18) . . ?
N1 Pd1 N2 79.57(18) . . ?
N1 Pd1 N4 162.34(18) . . ?
N2 Pd1 N4 104.93(18) . . ?
C32 O3 C25 123.2(5) . . ?
C6 O1 C7 124.1(5) . . ?
C26 N3 Pd1 139.8(4) . . ?
C26 N3 C22 106.4(4) . . ?
C22 N3 Pd1 113.6(4) . . ?
C9 N1 Pd1 140.3(4) . . ?
C9 N1 C11 106.2(4) . . ?
C11 N1 Pd1 113.3(3) . . ?
C12 N2 Pd1 113.0(4) . . ?
C16 N2 Pd1 127.8(4) . . ?
C16 N2 C12 117.6(5) . . ?
C21 N4 Pd1 113.0(4) . . ?
C17 N4 Pd1 128.6(4) . . ?
C17 N4 C21 116.8(5) . . ?
N3 C26 C27 130.5(5) . . ?
N3 C26 C24 109.7(5) . . ?
C24 C26 C27 119.8(5) . . ?
C6 C1 C9 115.2(5) . . ?
C2 C1 C6 118.0(5) . . ?
C2 C1 C9 126.7(5) . . ?
C32 C27 C26 115.4(5) . . ?
C32 C27 C28 117.3(5) . . ?
C28 C27 C26 127.2(5) . . ?
O3 C32 C27 122.9(5) . . ?
O3 C32 C31 116.2(6) . . ?
C31 C32 C27 120.9(6) . . ?
O1 C6 C1 122.8(6) . . ?
O1 C6 C5 116.1(6) . . ?
C5 C6 C1 121.1(6) . . ?
N1 C9 C1 130.6(5) . . ?
N1 C9 C8 109.6(5) . . ?
C8 C9 C1 119.7(5) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(6) . . ?
C14 C13 H13 120.7 . . ?
C26 C24 C23 106.7(5) . . ?
C26 C24 C25 122.9(6) . . ?
C23 C24 C25 130.3(6) . . ?
N2 C12 C13 122.0(5) . . ?
N2 C12 C11 115.1(5) . . ?
C13 C12 C11 122.9(5) . . ?
N1 C11 C12 116.7(5) . . ?
C10 C11 N1 111.3(5) . . ?
C10 C11 C12 131.9(5) . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.3(6) . . ?
C19 C20 H20 120.3 . . ?
N3 C22 C21 116.9(5) . . ?
C23 C22 N3 110.9(5) . . ?
C23 C22 C21 132.0(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.9(6) . . ?
N4 C21 C20 121.1(5) . . ?
N4 C21 C22 114.5(5) . . ?
C20 C21 C22 124.3(5) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C9 C8 C10 107.0(5) . . ?
C9 C8 C7 122.7(6) . . ?
C10 C8 C7 130.3(6) . . ?
C24 C23 H23 126.9 . . ?
C22 C23 C24 106.1(5) . . ?
C22 C23 H23 126.9 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 H19 120.5 . . ?
C11 C10 C8 105.9(5) . . ?
C11 C10 H10 127.0 . . ?
C8 C10 H10 127.0 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(7) . . ?
C30 C29 H29 119.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(6) . . ?
C15 C14 H14 120.5 . . ?
O3 C25 C24 114.7(6) . . ?
O4 C25 O3 116.5(6) . . ?
O4 C25 C24 128.8(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(7) . . ?
C29 C30 H30 119.9 . . ?
O1 C7 C8 114.2(5) . . ?
O2 C7 O1 116.8(6) . . ?
O2 C7 C8 129.1(7) . . ?
N4 C17 H17 118.1 . . ?
C18 C17 N4 123.9(6) . . ?
C18 C17 H17 118.1 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(7) . . ?
C17 C18 H18 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
N2 C16 C15 122.0(7) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N3 C26 C27 13.3(9) . . . . ?
Pd1 N3 C26 C24 -170.3(4) . . . . ?
Pd1 N3 C22 C21 -11.2(6) . . . . ?
Pd1 N3 C22 C23 172.9(4) . . . . ?
Pd1 N1 C9 C1 11.0(10) . . . . ?
Pd1 N1 C9 C8 -171.3(4) . . . . ?
Pd1 N1 C11 C12 -9.9(6) . . . . ?
Pd1 N1 C11 C10 173.8(4) . . . . ?
Pd1 N2 C12 C13 -165.6(5) . . . . ?
Pd1 N2 C12 C11 12.4(6) . . . . ?
Pd1 N2 C16 C15 165.4(6) . . . . ?
Pd1 N4 C21 C20 -167.6(4) . . . . ?
Pd1 N4 C21 C22 12.2(6) . . . . ?
Pd1 N4 C17 C18 167.8(5) . . . . ?
O3 C32 C31 C30 -174.3(6) . . . . ?
O1 C6 C5 C4 -174.6(6) . . . . ?
N3 C26 C27 C32 -173.3(5) . . . . ?
N3 C26 C27 C28 10.5(9) . . . . ?
N3 C26 C24 C23 -3.0(6) . . . . ?
N3 C26 C24 C25 174.2(5) . . . . ?
N3 C22 C21 N4 -1.1(7) . . . . ?
N3 C22 C21 C20 178.7(5) . . . . ?
N3 C22 C23 C24 0.9(6) . . . . ?
N1 C9 C8 C10 -2.8(6) . . . . ?
N1 C9 C8 C7 175.7(5) . . . . ?
N1 C11 C10 C8 0.5(7) . . . . ?
N2 C12 C11 N1 -2.0(7) . . . . ?
N2 C12 C11 C10 173.4(6) . . . . ?
N4 C17 C18 C19 -4.5(11) . . . . ?
C26 N3 C22 C21 173.1(4) . . . . ?
C26 N3 C22 C23 -2.7(6) . . . . ?
C26 C27 C32 O3 -3.8(8) . . . . ?
C26 C27 C32 C31 179.4(5) . . . . ?
C26 C27 C28 C29 178.3(5) . . . . ?
C26 C24 C23 C22 1.2(6) . . . . ?
C26 C24 C25 O3 -0.2(9) . . . . ?
C26 C24 C25 O4 -179.1(7) . . . . ?
C1 C6 C5 C4 2.8(10) . . . . ?
C1 C9 C8 C10 175.2(5) . . . . ?
C1 C9 C8 C7 -6.3(9) . . . . ?
C27 C26 C24 C23 173.8(5) . . . . ?
C27 C26 C24 C25 -9.0(8) . . . . ?
C27 C32 C31 C30 2.7(9) . . . . ?
C27 C28 C29 C30 1.1(9) . . . . ?
C32 O3 C25 O4 -173.4(6) . . . . ?
C32 O3 C25 C24 7.6(9) . . . . ?
C32 C27 C28 C29 2.2(8) . . . . ?
C32 C31 C30 C29 0.6(10) . . . . ?
C6 O1 C7 O2 -172.1(6) . . . . ?
C6 O1 C7 C8 9.8(9) . . . . ?
C6 C1 C9 N1 -171.8(6) . . . . ?
C6 C1 C9 C8 10.7(8) . . . . ?
C6 C1 C2 C3 3.0(9) . . . . ?
C6 C5 C4 C3 1.2(10) . . . . ?
C9 N1 C11 C12 174.1(5) . . . . ?
C9 N1 C11 C10 -2.2(6) . . . . ?
C9 C1 C6 O1 -5.3(8) . . . . ?
C9 C1 C6 C5 177.5(5) . . . . ?
C9 C1 C2 C3 -179.7(6) . . . . ?
C9 C8 C10 C11 1.3(6) . . . . ?
C9 C8 C7 O1 -3.8(9) . . . . ?
C9 C8 C7 O2 178.4(7) . . . . ?
C13 C12 C11 N1 176.0(5) . . . . ?
C13 C12 C11 C10 -8.6(10) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C24 C26 C27 C32 10.7(7) . . . . ?
C24 C26 C27 C28 -165.5(5) . . . . ?
C12 N2 C16 C15 0.8(11) . . . . ?
C12 C13 C14 C15 2.2(10) . . . . ?
C12 C11 C10 C8 -175.0(6) . . . . ?
C11 N1 C9 C1 -174.7(6) . . . . ?
C11 N1 C9 C8 3.0(6) . . . . ?
C20 C19 C18 C17 2.7(10) . . . . ?
C22 N3 C26 C27 -172.9(5) . . . . ?
C22 N3 C26 C24 3.5(6) . . . . ?
C21 N4 C17 C18 3.4(10) . . . . ?
C21 C20 C19 C18 -0.3(9) . . . . ?
C21 C22 C23 C24 -174.2(6) . . . . ?
C2 C1 C6 O1 172.3(5) . . . . ?
C2 C1 C6 C5 -4.9(9) . . . . ?
C2 C1 C9 N1 10.8(10) . . . . ?
C2 C1 C9 C8 -166.7(6) . . . . ?
C2 C3 C4 C5 -3.1(10) . . . . ?
C23 C24 C25 O3 176.2(6) . . . . ?
C23 C24 C25 O4 -2.7(13) . . . . ?
C23 C22 C21 N4 173.7(6) . . . . ?
C23 C22 C21 C20 -6.4(10) . . . . ?
C19 C20 C21 N4 -0.7(8) . . . . ?
C19 C20 C21 C22 179.5(5) . . . . ?
C10 C8 C7 O1 174.2(6) . . . . ?
C10 C8 C7 O2 -3.6(12) . . . . ?
C4 C3 C2 C1 0.9(9) . . . . ?
C28 C27 C32 O3 172.8(5) . . . . ?
C28 C27 C32 C31 -4.0(8) . . . . ?
C28 C29 C30 C31 -2.5(10) . . . . ?
C14 C13 C12 N2 -2.8(9) . . . . ?
C14 C13 C12 C11 179.4(6) . . . . ?
C14 C15 C16 N2 -1.3(13) . . . . ?
C25 O3 C32 C27 -5.6(9) . . . . ?
C25 O3 C32 C31 171.3(6) . . . . ?
C25 C24 C23 C22 -175.7(6) . . . . ?
C7 O1 C6 C1 -5.4(9) . . . . ?
C7 O1 C6 C5 172.0(6) . . . . ?
C7 C8 C10 C11 -176.9(6) . . . . ?
C17 N4 C21 C20 -0.8(8) . . . . ?
C17 N4 C21 C22 179.1(5) . . . . ?
C16 N2 C12 C13 1.2(9) . . . . ?
C16 N2 C12 C11 179.3(6) . . . . ?


_olex2_date_sample_data_collection 2024-04-29
_olex2_submission_original_sample_id 75A7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.604
_oxdiff_exptl_absorpt_empirical_full_min 0.323
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2454028'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18 N4 O4 Pt, 2[CH4O]'
_chemical_formula_sum            'C34 H26 N4 O6 Pt'
_chemical_formula_weight         781.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.760(5)
_cell_length_b                   14.324(5)
_cell_length_c                   22.444(8)
_cell_angle_alpha                80.129(11)
_cell_angle_beta                 82.246(11)
_cell_angle_gamma                75.657(11)
_cell_volume                     4202(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.7373.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81649
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         1.483
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10515
_reflns_number_total             16862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.285
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         16862
_refine_ls_number_restraints     1986
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+52.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C4(H4), C3(H3), C2(H2), C1(H1), C7(H7), C23(H23), C20(H20),
 C19(H19), C18(H18), C17(H17), C11(H11), C12(H12), C13(H13), C14(H14), C30(H30),
  C29(H29), C28(H28), C27(H27), C66(H66), C49(H49), C50(H50), C51(H51),
 C38(H38), C48(H48), C33(H33), C34(H34), C35(H35), C52(H52), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
  C89(H89), C90(H90), C91(H91), C95(H95), C96(H96), C97(H97), C98(H98), C57(H57)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.25791(3) 0.78806(3) 0.22032(2) 0.03920(12) Uani 1 1 d . U . . .
Pt2 Pt 0.35460(3) 0.07943(3) 0.27342(2) 0.04393(13) Uani 1 1 d . U . . .
Pt3 Pt 0.20448(4) 0.46020(3) 0.28943(2) 0.04987(14) Uani 1 1 d . U . . .
N3 N 0.1078(6) 0.7910(6) 0.2380(4) 0.047(2) Uani 1 1 d . U . . .
N4 N 0.2523(6) 0.7186(6) 0.3052(4) 0.0345(18) Uani 1 1 d . U . . .
N2 N 0.4036(6) 0.7957(6) 0.2035(4) 0.042(2) Uani 1 1 d . U . . .
N1 N 0.2647(7) 0.8445(6) 0.1307(4) 0.044(2) Uani 1 1 d . U . . .
O3 O 0.4108(6) 0.5892(6) 0.4518(4) 0.059(2) Uani 1 1 d . U . . .
O4 O 0.2697(7) 0.6205(7) 0.5118(4) 0.085(3) Uani 1 1 d . U . . .
O2 O 0.7510(7) 0.7377(8) 0.1770(5) 0.101(3) Uani 1 1 d . U . . .
N21 N 0.3854(7) 0.0521(6) 0.1852(4) 0.050(2) Uani 1 1 d . U . . .
N16 N 0.3169(6) 0.1259(6) 0.3543(4) 0.045(2) Uani 1 1 d . U . . .
N23 N 0.2222(6) 0.0637(6) 0.2554(4) 0.044(2) Uani 1 1 d . U . . .
O19 O -0.1108(8) 0.0905(10) 0.2289(6) 0.123(4) Uani 1 1 d . U . . .
N25 N 0.1368(7) 0.5370(6) 0.2173(4) 0.050(2) Uani 1 1 d . U . . .
C10 C 0.4171(8) 0.6110(7) 0.3413(5) 0.042(2) Uani 1 1 d . U . . .
O1 O 0.6771(6) 0.7610(7) 0.2687(5) 0.076(2) Uani 1 1 d . U . . .
O6 O -0.0642(6) 0.0353(7) 0.3212(5) 0.080(3) Uani 1 1 d . U . . .
N5 N 0.4931(6) 0.0760(7) 0.2982(5) 0.055(2) Uani 1 1 d . U . . .
O5 O 0.0948(7) 0.2413(6) 0.4816(4) 0.069(2) Uani 1 1 d . U . . .
N6 N 0.3212(7) 0.3745(6) 0.2471(4) 0.047(2) Uani 1 1 d . U . . .
O7 O 0.4533(8) 0.2920(7) 0.0833(4) 0.078(3) Uani 1 1 d . U . . .
N8 N 0.2896(8) 0.3974(6) 0.3606(4) 0.053(2) Uani 1 1 d . U . . .
C47 C 0.4916(9) 0.3118(8) 0.2418(5) 0.053(3) Uani 1 1 d . U . . .
H47 H 0.558059 0.291954 0.251325 0.064 Uiso 1 1 calc R U . . .
O10 O 0.5990(8) 0.2478(8) 0.1207(5) 0.104(4) Uani 1 1 d . U . . .
O11 O 0.1674(9) 0.6295(8) 0.0337(5) 0.093(3) Uani 1 1 d . U . . .
C5 C 0.0757(8) 0.7817(8) 0.2991(5) 0.050(3) Uani 1 1 d . U . . .
C4 C -0.0270(8) 0.7987(9) 0.3187(6) 0.061(3) Uani 1 1 d . U . . .
H4 H -0.048224 0.793216 0.359990 0.073 Uiso 1 1 calc R U . . .
C3 C -0.0951(10) 0.8231(10) 0.2779(7) 0.076(4) Uani 1 1 d . U . . .
H3 H -0.163511 0.838472 0.290799 0.091 Uiso 1 1 calc R U . . .
C2 C -0.0637(9) 0.8252(10) 0.2169(7) 0.074(4) Uani 1 1 d . U . . .
H2 H -0.110381 0.837999 0.188485 0.089 Uiso 1 1 calc R U . . .
C1 C 0.0375(9) 0.8081(8) 0.1988(6) 0.057(3) Uani 1 1 d . U . . .
H1 H 0.058551 0.808466 0.157656 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3139(8) 0.6635(6) 0.3477(5) 0.035(2) Uani 1 1 d . U . . .
C8 C 0.2604(9) 0.6643(8) 0.4057(5) 0.048(2) Uani 1 1 d . U . . .
C7 C 0.1590(8) 0.7117(8) 0.3975(5) 0.047(2) Uani 1 1 d . U . . .
H7 H 0.105036 0.720188 0.427404 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1567(8) 0.7426(7) 0.3364(5) 0.041(2) Uani 1 1 d . U . . .
C32 C 0.4854(7) 0.7902(7) 0.2322(5) 0.041(2) Uani 1 1 d . U . . .
C24 C 0.5726(8) 0.7746(8) 0.1904(6) 0.055(3) Uani 1 1 d . U . . .
C23 C 0.5408(9) 0.7740(9) 0.1330(6) 0.061(3) Uani 1 1 d . U . . .
H23 H 0.580943 0.764111 0.096823 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4388(8) 0.7909(7) 0.1425(5) 0.045(2) Uani 1 1 d . U . . .
C21 C 0.3606(9) 0.8189(8) 0.1026(5) 0.045(2) Uani 1 1 d . U . . .
C20 C 0.3767(11) 0.8279(9) 0.0394(5) 0.064(3) Uani 1 1 d . U . . .
H20 H 0.440708 0.804551 0.020745 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2986(12) 0.8710(10) 0.0047(6) 0.079(4) Uani 1 1 d . U . . .
H19 H 0.308799 0.876122 -0.037414 0.095 Uiso 1 1 calc R U . . .
C18 C 0.2036(12) 0.9069(11) 0.0333(6) 0.078(4) Uani 1 1 d . U . . .
H18 H 0.150127 0.940386 0.010941 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1916(9) 0.8913(8) 0.0959(6) 0.058(3) Uani 1 1 d . U . . .
H17 H 0.128116 0.914926 0.115078 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4632(9) 0.5769(8) 0.3942(5) 0.050(3) Uani 1 1 d . U . . .
C16 C 0.3080(10) 0.6235(8) 0.4595(6) 0.053(3) Uani 1 1 d . U . . .
C11 C 0.4732(8) 0.5868(7) 0.2875(5) 0.043(2) Uani 1 1 d . U . . .
H11 H 0.443210 0.605273 0.251191 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5731(9) 0.5354(8) 0.2869(6) 0.056(3) Uani 1 1 d . U . . .
H12 H 0.610219 0.519484 0.250789 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6160(9) 0.5083(9) 0.3414(6) 0.064(3) Uani 1 1 d . U . . .
H13 H 0.683583 0.475939 0.341231 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5628(9) 0.5274(8) 0.3952(6) 0.060(3) Uani 1 1 d . U . . .
H14 H 0.592496 0.507751 0.431551 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4943(8) 0.8029(8) 0.2931(5) 0.049(3) Uani 1 1 d . U . . .
C26 C 0.5942(9) 0.7859(8) 0.3082(6) 0.057(3) Uani 1 1 d . U . . .
C25 C 0.6709(9) 0.7577(10) 0.2088(7) 0.069(3) Uani 1 1 d . U . . .
C30 C 0.4167(8) 0.8324(7) 0.3361(5) 0.047(3) Uani 1 1 d . U . . .
H30 H 0.350853 0.848952 0.325496 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4335(10) 0.8384(8) 0.3946(6) 0.061(3) Uani 1 1 d . U . . .
H29 H 0.379725 0.856527 0.423328 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5320(11) 0.8169(9) 0.4096(7) 0.070(3) Uani 1 1 d . U . . .
H28 H 0.543965 0.818174 0.449192 0.084 Uiso 1 1 calc R U . . .
C27 C 0.6122(11) 0.7938(9) 0.3668(7) 0.072(3) Uani 1 1 d . U . . .
H27 H 0.677826 0.783454 0.376759 0.087 Uiso 1 1 calc R U . . .
C66 C 0.4755(10) 0.0249(9) 0.1520(6) 0.070(3) Uani 1 1 d . U . . .
H66 H 0.533622 0.001906 0.172007 0.084 Uiso 1 1 calc R U . . .
C49 C 0.4829(13) 0.0302(11) 0.0906(7) 0.088(4) Uani 1 1 d . U . . .
H49 H 0.545332 0.010387 0.069180 0.106 Uiso 1 1 calc R U . . .
C50 C 0.3996(14) 0.0643(11) 0.0607(7) 0.090(4) Uani 1 1 d . U . . .
H50 H 0.405322 0.071827 0.018446 0.109 Uiso 1 1 calc R U . . .
C51 C 0.3068(12) 0.0878(9) 0.0922(6) 0.069(3) Uani 1 1 d . U . . .
H51 H 0.248659 0.107871 0.072113 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3017(10) 0.0809(9) 0.1548(5) 0.055(3) Uani 1 1 d . U . . .
C37 C 0.3960(9) 0.0964(7) 0.3911(6) 0.047(2) Uani 1 1 d . U . . .
C38 C 0.3635(10) 0.1131(9) 0.4494(6) 0.062(3) Uani 1 1 d . U . . .
H38 H 0.401599 0.097168 0.482470 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2614(10) 0.1589(8) 0.4493(6) 0.054(3) Uani 1 1 d . U . . .
C40 C 0.2348(8) 0.1686(8) 0.3890(5) 0.046(2) Uani 1 1 d . U . . .
C41 C 0.2088(9) 0.0864(8) 0.1937(5) 0.048(2) Uani 1 1 d . U . . .
C42 C 0.1321(8) 0.0488(8) 0.2848(5) 0.045(2) Uani 1 1 d . U . . .
C43 C 0.0593(9) 0.0687(9) 0.2418(6) 0.057(3) Uani 1 1 d . U . . .
C44 C -0.0418(10) 0.0672(11) 0.2612(8) 0.076(4) Uani 1 1 d . U . . .
C45 C 0.0077(9) 0.0033(8) 0.3616(6) 0.057(3) Uani 1 1 d . U . . .
C46 C 0.1101(8) 0.0098(8) 0.3467(6) 0.053(3) Uani 1 1 d . U . . .
C48 C 0.1091(9) 0.0937(9) 0.1852(6) 0.059(3) Uani 1 1 d . U . . .
H48 H 0.080643 0.111884 0.148477 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5824(9) 0.0700(10) 0.2647(8) 0.078(4) Uani 1 1 d . U . . .
H33 H 0.582399 0.079415 0.222677 0.094 Uiso 1 1 calc R U . . .
C34 C 0.6733(10) 0.0510(12) 0.2879(9) 0.096(5) Uani 1 1 d . U . . .
H34 H 0.732889 0.045803 0.262347 0.115 Uiso 1 1 calc R U . . .
C35 C 0.6747(11) 0.0399(12) 0.3491(9) 0.101(5) Uani 1 1 d . U . . .
H35 H 0.735621 0.023412 0.366332 0.121 Uiso 1 1 calc R U . . .
C52 C 0.5846(10) 0.0535(10) 0.3855(8) 0.087(4) Uani 1 1 d . U . . .
H52 H 0.584276 0.052280 0.427056 0.104 Uiso 1 1 calc R U . . .
C53 C 0.4943(9) 0.0691(9) 0.3601(7) 0.060(3) Uani 1 1 d . U . . .
C54 C 0.1898(12) 0.1961(10) 0.4963(7) 0.067(3) Uani 1 1 d . U . . .
C55 C 0.0692(10) 0.2564(9) 0.4220(6) 0.058(3) Uani 1 1 d . U . . .
C56 C 0.1371(8) 0.2247(7) 0.3741(5) 0.044(2) Uani 1 1 d . U . . .
O57 O 0.2027(8) 0.1916(8) 0.5501(4) 0.094(3) Uani 1 1 d . U . . .
C58 C -0.0234(11) -0.0416(10) 0.4182(7) 0.073(4) Uani 1 1 d . U . . .
H58 H -0.090216 -0.046084 0.427417 0.087 Uiso 1 1 calc R U . . .
C59 C 0.0440(11) -0.0792(10) 0.4602(6) 0.072(3) Uani 1 1 d . U . . .
H59 H 0.023186 -0.109883 0.497991 0.086 Uiso 1 1 calc R U . . .
C60 C 0.1443(10) -0.0720(8) 0.4468(6) 0.061(3) Uani 1 1 d . U . . .
H60 H 0.189796 -0.096707 0.475864 0.073 Uiso 1 1 calc R U . . .
C61 C 0.1753(9) -0.0283(8) 0.3907(5) 0.048(3) Uani 1 1 d . U . . .
H61 H 0.242317 -0.024409 0.382122 0.057 Uiso 1 1 calc R U . . .
C62 C -0.0275(10) 0.3054(9) 0.4130(7) 0.070(3) Uani 1 1 d . U . . .
H62 H -0.072565 0.324394 0.445916 0.084 Uiso 1 1 calc R U . . .
C63 C -0.0584(10) 0.3267(10) 0.3560(7) 0.073(4) Uani 1 1 d . U . . .
H63 H -0.125243 0.357424 0.350611 0.087 Uiso 1 1 calc R U . . .
C64 C 0.0080(9) 0.3032(9) 0.3062(6) 0.065(3) Uani 1 1 d . U . . .
H64 H -0.012310 0.321709 0.267206 0.078 Uiso 1 1 calc R U . . .
C65 C 0.1051(8) 0.2518(7) 0.3152(5) 0.047(2) Uani 1 1 d . U . . .
H65 H 0.150147 0.234772 0.281899 0.056 Uiso 1 1 calc R U . . .
N66 N 0.0673(8) 0.5313(7) 0.3291(5) 0.063(2) Uani 1 1 d . U . . .
C67 C -0.0053(10) 0.5563(9) 0.2900(7) 0.064(3) Uani 1 1 d . U . . .
C68 C -0.1069(11) 0.5832(10) 0.3110(8) 0.083(4) Uani 1 1 d . U . . .
H68 H -0.156201 0.596908 0.284175 0.100 Uiso 1 1 calc R U . . .
C69 C -0.1336(13) 0.5893(12) 0.3714(9) 0.101(5) Uani 1 1 d . U . . .
H69 H -0.201117 0.605157 0.386306 0.121 Uiso 1 1 calc R U . . .
C70 C -0.0593(13) 0.5718(11) 0.4094(8) 0.097(5) Uani 1 1 d . U . . .
H70 H -0.076202 0.579324 0.450133 0.116 Uiso 1 1 calc R U . . .
C71 C 0.0403(11) 0.5430(9) 0.3877(7) 0.072(3) Uani 1 1 d . U . . .
H71 H 0.089967 0.531331 0.414067 0.087 Uiso 1 1 calc R U . . .
C72 C 0.3506(9) 0.3428(8) 0.1922(5) 0.051(3) Uani 1 1 d . U . . .
C73 C 0.2919(10) 0.3416(8) 0.1441(6) 0.055(3) Uani 1 1 d . U . . .
C74 C 0.3496(11) 0.3188(9) 0.0885(6) 0.065(3) Uani 1 1 d . U . . .
C75 C 0.5092(11) 0.2790(10) 0.1316(7) 0.069(3) Uani 1 1 d . U . . .
C76 C 0.4545(9) 0.3072(7) 0.1878(6) 0.051(2) Uani 1 1 d . U . . .
C78 C 0.0335(9) 0.5592(9) 0.2284(6) 0.059(3) Uani 1 1 d . U . . .
C79 C 0.1618(10) 0.5680(8) 0.1578(6) 0.054(3) Uani 1 1 d . U . . .
C80 C 0.0720(11) 0.6028(9) 0.1291(7) 0.068(3) Uani 1 1 d . U . . .
C81 C -0.0085(11) 0.5981(10) 0.1741(7) 0.076(3) Uani 1 1 d . U . . .
H81 H -0.076808 0.617310 0.168713 0.091 Uiso 1 1 calc R U . . .
C82 C 0.3879(10) 0.3627(8) 0.3412(6) 0.052(3) Uani 1 1 d . U . . .
C83 C 0.4636(11) 0.3362(9) 0.3817(6) 0.064(3) Uani 1 1 d . U . . .
H83 H 0.530777 0.314300 0.367456 0.077 Uiso 1 1 calc R U . . .
C84 C 0.4374(12) 0.3428(10) 0.4417(6) 0.077(4) Uani 1 1 d . U . . .
H84 H 0.486222 0.326961 0.468928 0.092 Uiso 1 1 calc R U . . .
C85 C 0.3367(13) 0.3737(10) 0.4613(7) 0.080(4) Uani 1 1 d . U . . .
H85 H 0.316703 0.378801 0.502081 0.096 Uiso 1 1 calc R U . . .
C86 C 0.2676(12) 0.3965(10) 0.4206(6) 0.074(4) Uani 1 1 d . U . . .
H86 H 0.199936 0.412615 0.435350 0.089 Uiso 1 1 calc R U . . .
C87 C 0.4077(9) 0.3523(8) 0.2780(5) 0.047(2) Uani 1 1 d . U . . .
C89 C 0.1882(10) 0.3561(8) 0.1468(6) 0.062(3) Uani 1 1 d . U . . .
H89 H 0.149585 0.367055 0.183365 0.075 Uiso 1 1 calc R U . . .
C90 C 0.1401(13) 0.3548(10) 0.0960(7) 0.085(4) Uani 1 1 d . U . . .
H90 H 0.070488 0.363518 0.098494 0.102 Uiso 1 1 calc R U . . .
C91 C 0.3016(13) 0.3225(11) 0.0388(7) 0.090(4) Uani 1 1 d . U . . .
H91 H 0.338992 0.312754 0.001753 0.108 Uiso 1 1 calc R U . . .
C92 C 0.2564(10) 0.5733(8) 0.1249(6) 0.056(3) Uani 1 1 d . U . . .
C93 C 0.2569(12) 0.6016(10) 0.0611(6) 0.072(3) Uani 1 1 d . U . . .
C94 C 0.0738(14) 0.6352(12) 0.0658(8) 0.087(4) Uani 1 1 d . U . . .
C95 C 0.3496(10) 0.5548(8) 0.1478(6) 0.063(3) Uani 1 1 d . U . . .
H95 H 0.352996 0.539077 0.189500 0.075 Uiso 1 1 calc R U . . .
C96 C 0.4374(11) 0.5591(9) 0.1103(7) 0.073(3) Uani 1 1 d . U . . .
H96 H 0.498700 0.545842 0.126673 0.088 Uiso 1 1 calc R U . . .
C97 C 0.4331(13) 0.5832(10) 0.0481(7) 0.083(4) Uani 1 1 d . U . . .
H97 H 0.492311 0.583105 0.022621 0.100 Uiso 1 1 calc R U . . .
C98 C 0.3438(13) 0.6070(11) 0.0240(7) 0.086(4) Uani 1 1 d . U . . .
H98 H 0.341178 0.627016 -0.017579 0.104 Uiso 1 1 calc R U . . .
O99 O 0.0026(10) 0.6634(10) 0.0357(6) 0.134(5) Uani 1 1 d . U . . .
C57 C 0.1980(14) 0.3405(12) 0.0428(8) 0.095(5) Uani 1 1 d . U . . .
H57 H 0.166768 0.343019 0.008077 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N3 2.041(8) . ?
Pt1 N4 1.994(8) . ?
Pt1 N2 2.015(8) . ?
Pt1 N1 2.034(9) . ?
Pt2 N21 2.052(9) . ?
Pt2 N16 1.999(9) . ?
Pt2 N23 1.991(8) . ?
Pt2 N5 2.043(9) . ?
Pt3 N25 1.996(9) . ?
Pt3 N6 2.000(9) . ?
Pt3 N8 2.054(10) . ?
Pt3 N66 2.073(10) . ?
N3 C5 1.377(14) . ?
N3 C1 1.344(13) . ?
N4 C9 1.371(12) . ?
N4 C6 1.396(13) . ?
N2 C32 1.350(12) . ?
N2 C22 1.396(13) . ?
N1 C21 1.374(13) . ?
N1 C17 1.330(13) . ?
O3 C15 1.408(14) . ?
O3 C16 1.375(14) . ?
O4 C16 1.217(13) . ?
O2 C25 1.228(15) . ?
N21 C66 1.362(14) . ?
N21 C36 1.358(14) . ?
N16 C37 1.393(13) . ?
N16 C40 1.356(13) . ?
N23 C41 1.394(13) . ?
N23 C42 1.372(13) . ?
O19 C44 1.218(15) . ?
N25 C78 1.375(14) . ?
N25 C79 1.359(14) . ?
C10 C9 1.434(14) . ?
C10 C15 1.380(14) . ?
C10 C11 1.391(14) . ?
O1 C26 1.359(15) . ?
O1 C25 1.367(16) . ?
O6 C44 1.366(16) . ?
O6 C45 1.373(15) . ?
N5 C33 1.342(15) . ?
N5 C53 1.377(16) . ?
O5 C54 1.364(16) . ?
O5 C55 1.395(15) . ?
N6 C72 1.363(14) . ?
N6 C87 1.399(13) . ?
O7 C74 1.376(16) . ?
O7 C75 1.374(16) . ?
N8 C82 1.358(15) . ?
N8 C86 1.340(15) . ?
C47 H47 0.9300 . ?
C47 C76 1.394(16) . ?
C47 C87 1.380(15) . ?
O10 C75 1.212(15) . ?
O11 C93 1.389(17) . ?
O11 C94 1.380(18) . ?
C5 C4 1.395(15) . ?
C5 C6 1.427(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.341(17) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(19) . ?
C2 H2 0.9300 . ?
C2 C1 1.371(17) . ?
C1 H1 0.9300 . ?
C9 C8 1.408(15) . ?
C8 C7 1.414(15) . ?
C8 C16 1.418(15) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(14) . ?
C32 C24 1.416(15) . ?
C32 C31 1.435(15) . ?
C24 C23 1.416(16) . ?
C24 C25 1.420(16) . ?
C23 H23 0.9300 . ?
C23 C22 1.357(15) . ?
C22 C21 1.431(15) . ?
C21 C20 1.394(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.369(17) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(19) . ?
C18 H18 0.9300 . ?
C18 C17 1.378(17) . ?
C17 H17 0.9300 . ?
C15 C14 1.380(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(17) . ?
C14 H14 0.9300 . ?
C31 C26 1.413(14) . ?
C31 C30 1.373(15) . ?
C26 C27 1.399(18) . ?
C30 H30 0.9300 . ?
C30 C29 1.384(15) . ?
C29 H29 0.9300 . ?
C29 C28 1.388(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(19) . ?
C27 H27 0.9300 . ?
C66 H66 0.9300 . ?
C66 C49 1.359(19) . ?
C49 H49 0.9300 . ?
C49 C50 1.35(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.367(19) . ?
C51 H51 0.9300 . ?
C51 C36 1.385(16) . ?
C36 C41 1.440(16) . ?
C37 C38 1.367(16) . ?
C37 C53 1.429(16) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(16) . ?
C39 C40 1.423(16) . ?
C39 C54 1.421(17) . ?
C40 C56 1.435(15) . ?
C41 C48 1.386(15) . ?
C42 C43 1.428(16) . ?
C42 C46 1.427(15) . ?
C43 C44 1.404(16) . ?
C43 C48 1.394(16) . ?
C45 C46 1.426(15) . ?
C45 C58 1.384(17) . ?
C46 C61 1.375(16) . ?
C48 H48 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.367(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.36(2) . ?
C35 H35 0.9300 . ?
C35 C52 1.38(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(17) . ?
C54 O57 1.234(15) . ?
C55 C56 1.386(15) . ?
C55 C62 1.367(17) . ?
C56 C65 1.410(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.362(18) . ?
C59 H59 0.9300 . ?
C59 C60 1.398(17) . ?
C60 H60 0.9300 . ?
C60 C61 1.369(15) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.364(18) . ?
C63 H63 0.9300 . ?
C63 C64 1.377(17) . ?
C64 H64 0.9300 . ?
C64 C65 1.379(15) . ?
C65 H65 0.9300 . ?
N66 C67 1.359(16) . ?
N66 C71 1.345(16) . ?
C67 C68 1.395(17) . ?
C67 C78 1.411(18) . ?
C68 H68 0.9300 . ?
C68 C69 1.37(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.37(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.377(19) . ?
C71 H71 0.9300 . ?
C72 C73 1.436(16) . ?
C72 C76 1.389(15) . ?
C73 C74 1.427(17) . ?
C73 C89 1.384(16) . ?
C74 C91 1.359(18) . ?
C75 C76 1.446(17) . ?
C78 C81 1.388(17) . ?
C79 C80 1.410(17) . ?
C79 C92 1.420(17) . ?
C80 C81 1.402(18) . ?
C80 C94 1.415(19) . ?
C81 H81 0.9300 . ?
C82 C83 1.413(16) . ?
C82 C87 1.435(16) . ?
C83 H83 0.9300 . ?
C83 C84 1.359(17) . ?
C84 H84 0.9300 . ?
C84 C85 1.382(19) . ?
C85 H85 0.9300 . ?
C85 C86 1.349(18) . ?
C86 H86 0.9300 . ?
C89 H89 0.9300 . ?
C89 C90 1.400(17) . ?
C90 H90 0.9300 . ?
C90 C57 1.36(2) . ?
C91 H91 0.9300 . ?
C91 C57 1.38(2) . ?
C92 C93 1.417(17) . ?
C92 C95 1.394(17) . ?
C93 C98 1.374(19) . ?
C94 O99 1.211(17) . ?
C95 H95 0.9300 . ?
C95 C96 1.383(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.384(19) . ?
C97 H97 0.9300 . ?
C97 C98 1.35(2) . ?
C98 H98 0.9300 . ?
C57 H57 0.9300 . ?

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
N4 Pt1 N3 78.8(3) . . ?
N4 Pt1 N2 102.3(3) . . ?
N4 Pt1 N1 173.7(3) . . ?
N2 Pt1 N3 175.7(4) . . ?
N2 Pt1 N1 78.7(3) . . ?
N1 Pt1 N3 100.6(4) . . ?
N16 Pt2 N21 171.8(4) . . ?
N16 Pt2 N5 78.9(4) . . ?
N23 Pt2 N21 78.2(4) . . ?
N23 Pt2 N16 100.8(3) . . ?
N23 Pt2 N5 172.0(4) . . ?
N5 Pt2 N21 103.3(4) . . ?
N25 Pt3 N6 99.5(4) . . ?
N25 Pt3 N8 170.3(4) . . ?
N25 Pt3 N66 77.8(4) . . ?
N6 Pt3 N8 79.3(4) . . ?
N6 Pt3 N66 168.8(4) . . ?
N8 Pt3 N66 105.2(4) . . ?
C5 N3 Pt1 113.3(7) . . ?
C1 N3 Pt1 129.0(9) . . ?
C1 N3 C5 117.5(10) . . ?
C9 N4 Pt1 141.2(7) . . ?
C9 N4 C6 105.7(8) . . ?
C6 N4 Pt1 112.3(6) . . ?
C32 N2 Pt1 141.5(8) . . ?
C32 N2 C22 105.8(9) . . ?
C22 N2 Pt1 111.8(7) . . ?
C21 N1 Pt1 111.5(7) . . ?
C17 N1 Pt1 130.5(8) . . ?
C17 N1 C21 117.6(10) . . ?
C16 O3 C15 122.3(9) . . ?
C66 N21 Pt2 130.1(9) . . ?
C36 N21 Pt2 111.7(7) . . ?
C36 N21 C66 117.3(11) . . ?
C37 N16 Pt2 112.3(7) . . ?
C40 N16 Pt2 140.5(8) . . ?
C40 N16 C37 106.7(10) . . ?
C41 N23 Pt2 112.7(7) . . ?
C42 N23 Pt2 140.2(8) . . ?
C42 N23 C41 106.5(9) . . ?
C78 N25 Pt3 112.5(8) . . ?
C79 N25 Pt3 138.7(8) . . ?
C79 N25 C78 108.5(10) . . ?
C15 C10 C9 116.4(10) . . ?
C15 C10 C11 117.1(10) . . ?
C11 C10 C9 126.4(10) . . ?
C26 O1 C25 122.5(10) . . ?
C44 O6 C45 122.8(10) . . ?
C33 N5 Pt2 130.2(10) . . ?
C33 N5 C53 116.5(11) . . ?
C53 N5 Pt2 113.0(7) . . ?
C54 O5 C55 121.9(10) . . ?
C72 N6 Pt3 140.0(8) . . ?
C72 N6 C87 106.5(10) . . ?
C87 N6 Pt3 112.3(7) . . ?
C75 O7 C74 123.0(11) . . ?
C82 N8 Pt3 112.0(8) . . ?
C86 N8 Pt3 131.1(9) . . ?
C86 N8 C82 116.3(11) . . ?
C76 C47 H47 127.7 . . ?
C87 C47 H47 127.7 . . ?
C87 C47 C76 104.5(11) . . ?
C94 O11 C93 123.3(12) . . ?
N3 C5 C4 120.4(11) . . ?
N3 C5 C6 112.7(10) . . ?
C4 C5 C6 126.4(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(14) . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(13) . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.8(12) . . ?
C1 C2 H2 120.6 . . ?
N3 C1 C2 122.9(13) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 C9 C10 130.9(10) . . ?
N4 C9 C8 109.2(9) . . ?
C8 C9 C10 119.9(10) . . ?
C9 C8 C7 107.3(10) . . ?
C9 C8 C16 122.0(11) . . ?
C7 C8 C16 130.7(11) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 C8 105.7(10) . . ?
C6 C7 H7 127.1 . . ?
N4 C6 C5 115.5(10) . . ?
C7 C6 N4 111.5(9) . . ?
C7 C6 C5 132.4(11) . . ?
N2 C32 C24 109.2(10) . . ?
N2 C32 C31 131.0(10) . . ?
C24 C32 C31 119.7(10) . . ?
C32 C24 C25 121.8(12) . . ?
C23 C24 C32 107.5(10) . . ?
C23 C24 C25 130.6(12) . . ?
C24 C23 H23 127.6 . . ?
C22 C23 C24 104.8(11) . . ?
C22 C23 H23 127.6 . . ?
N2 C22 C21 113.6(10) . . ?
C23 C22 N2 112.4(10) . . ?
C23 C22 C21 133.2(11) . . ?
N1 C21 C22 114.9(10) . . ?
N1 C21 C20 120.3(11) . . ?
C20 C21 C22 124.6(11) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.1(13) . . ?
C19 C20 H20 119.9 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.2(13) . . ?
C18 C19 H19 120.4 . . ?
C19 C18 H18 121.2 . . ?
C17 C18 C19 117.6(13) . . ?
C17 C18 H18 121.2 . . ?
N1 C17 C18 124.4(13) . . ?
N1 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C10 C15 O3 122.0(10) . . ?
C10 C15 C14 123.1(12) . . ?
C14 C15 O3 114.9(10) . . ?
O3 C16 C8 115.8(11) . . ?
O4 C16 O3 116.3(11) . . ?
O4 C16 C8 127.8(12) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(11) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.5(11) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(12) . . ?
C14 C13 H13 118.9 . . ?
C15 C14 H14 121.1 . . ?
C13 C14 C15 117.8(12) . . ?
C13 C14 H14 121.1 . . ?
C26 C31 C32 114.9(11) . . ?
C30 C31 C32 126.7(10) . . ?
C30 C31 C26 118.4(11) . . ?
O1 C26 C31 123.8(12) . . ?
O1 C26 C27 116.2(11) . . ?
C27 C26 C31 120.0(13) . . ?
O2 C25 O1 116.7(12) . . ?
O2 C25 C24 126.7(15) . . ?
O1 C25 C24 116.6(12) . . ?
C31 C30 H30 119.0 . . ?
C31 C30 C29 122.0(11) . . ?
C29 C30 H30 119.0 . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.8(13) . . ?
C28 C29 H29 120.6 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.1(13) . . ?
C27 C28 H28 119.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(12) . . ?
C28 C27 H27 120.3 . . ?
N21 C66 H66 119.1 . . ?
C49 C66 N21 121.9(15) . . ?
C49 C66 H66 119.1 . . ?
C66 C49 H49 120.0 . . ?
C50 C49 C66 120.0(15) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(16) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C36 118.3(15) . . ?
C36 C51 H51 120.9 . . ?
N21 C36 C51 122.1(12) . . ?
N21 C36 C41 113.9(10) . . ?
C51 C36 C41 123.2(12) . . ?
N16 C37 C53 115.6(11) . . ?
C38 C37 N16 111.1(11) . . ?
C38 C37 C53 132.5(12) . . ?
C37 C38 H38 127.0 . . ?
C37 C38 C39 105.9(11) . . ?
C39 C38 H38 127.0 . . ?
C38 C39 C40 107.8(11) . . ?
C38 C39 C54 131.1(13) . . ?
C54 C39 C40 121.1(12) . . ?
N16 C40 C39 108.3(10) . . ?
N16 C40 C56 132.0(11) . . ?
C39 C40 C56 119.5(11) . . ?
N23 C41 C36 113.7(10) . . ?
C48 C41 N23 110.0(10) . . ?
C48 C41 C36 135.4(12) . . ?
N23 C42 C43 109.4(10) . . ?
N23 C42 C46 128.8(10) . . ?
C46 C42 C43 121.6(10) . . ?
C44 C43 C42 120.7(12) . . ?
C48 C43 C42 106.4(10) . . ?
C48 C43 C44 132.8(13) . . ?
O19 C44 O6 117.3(13) . . ?
O19 C44 C43 125.6(15) . . ?
O6 C44 C43 117.0(12) . . ?
O6 C45 C46 123.4(11) . . ?
O6 C45 C58 115.9(11) . . ?
C58 C45 C46 120.6(13) . . ?
C45 C46 C42 113.6(11) . . ?
C61 C46 C42 128.7(10) . . ?
C61 C46 C45 117.5(11) . . ?
C41 C48 C43 107.6(11) . . ?
C41 C48 H48 126.2 . . ?
C43 C48 H48 126.2 . . ?
N5 C33 H33 117.6 . . ?
N5 C33 C34 124.8(16) . . ?
C34 C33 H33 117.6 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(16) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C52 119.1(15) . . ?
C52 C35 H35 120.5 . . ?
C35 C52 H52 119.9 . . ?
C35 C52 C53 120.2(16) . . ?
C53 C52 H52 119.9 . . ?
N5 C53 C37 113.0(10) . . ?
N5 C53 C52 120.6(13) . . ?
C52 C53 C37 125.5(14) . . ?
O5 C54 C39 117.6(12) . . ?
O57 C54 O5 114.8(13) . . ?
O57 C54 C39 127.6(15) . . ?
C56 C55 O5 122.8(12) . . ?
C62 C55 O5 116.1(12) . . ?
C62 C55 C56 121.1(13) . . ?
C55 C56 C40 116.6(11) . . ?
C55 C56 C65 117.5(11) . . ?
C65 C56 C40 125.8(11) . . ?
C45 C58 H58 120.1 . . ?
C59 C58 C45 119.8(13) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(13) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.8(13) . . ?
C61 C60 H60 120.1 . . ?
C46 C61 H61 119.1 . . ?
C60 C61 C46 121.8(11) . . ?
C60 C61 H61 119.1 . . ?
C55 C62 H62 119.8 . . ?
C63 C62 C55 120.3(13) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 120.9(13) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 118.9(13) . . ?
C65 C64 H64 120.5 . . ?
C56 C65 H65 119.5 . . ?
C64 C65 C56 121.0(12) . . ?
C64 C65 H65 119.5 . . ?
C67 N66 Pt3 112.0(9) . . ?
C71 N66 Pt3 128.8(10) . . ?
C71 N66 C67 118.6(12) . . ?
N66 C67 C68 121.0(14) . . ?
N66 C67 C78 113.5(12) . . ?
C68 C67 C78 125.4(14) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(16) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 120.5 . . ?
C68 C69 C70 118.9(16) . . ?
C70 C69 H69 120.5 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(17) . . ?
C71 C70 H70 119.9 . . ?
N66 C71 C70 121.4(16) . . ?
N66 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
N6 C72 C73 130.2(11) . . ?
N6 C72 C76 108.1(10) . . ?
C76 C72 C73 121.6(11) . . ?
C74 C73 C72 114.7(12) . . ?
C89 C73 C72 127.5(12) . . ?
C89 C73 C74 117.8(12) . . ?
O7 C74 C73 122.3(12) . . ?
C91 C74 O7 118.1(14) . . ?
C91 C74 C73 119.5(15) . . ?
O7 C75 C76 116.4(12) . . ?
O10 C75 O7 115.0(13) . . ?
O10 C75 C76 128.5(15) . . ?
C47 C76 C75 129.1(12) . . ?
C72 C76 C47 109.9(11) . . ?
C72 C76 C75 120.9(12) . . ?
N25 C78 C67 116.1(12) . . ?
N25 C78 C81 109.2(12) . . ?
C81 C78 C67 133.4(13) . . ?
N25 C79 C80 108.1(12) . . ?
N25 C79 C92 131.4(11) . . ?
C80 C79 C92 120.5(12) . . ?
C79 C80 C94 121.4(14) . . ?
C81 C80 C79 107.3(13) . . ?
C81 C80 C94 131.3(14) . . ?
C78 C81 C80 106.6(12) . . ?
C78 C81 H81 126.7 . . ?
C80 C81 H81 126.7 . . ?
N8 C82 C83 121.5(12) . . ?
N8 C82 C87 115.3(11) . . ?
C83 C82 C87 123.2(12) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 C82 119.3(14) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 120.7 . . ?
C83 C84 C85 118.6(14) . . ?
C85 C84 H84 120.7 . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.4(15) . . ?
C86 C85 H85 120.3 . . ?
N8 C86 C85 124.5(15) . . ?
N8 C86 H86 117.7 . . ?
C85 C86 H86 117.7 . . ?
N6 C87 C82 114.1(10) . . ?
C47 C87 N6 110.8(10) . . ?
C47 C87 C82 134.3(11) . . ?
C73 C89 H89 119.2 . . ?
C73 C89 C90 121.7(14) . . ?
C90 C89 H89 119.2 . . ?
C89 C90 H90 120.9 . . ?
C57 C90 C89 118.1(16) . . ?
C57 C90 H90 120.9 . . ?
C74 C91 H91 119.7 . . ?
C74 C91 C57 120.6(16) . . ?
C57 C91 H91 119.7 . . ?
C93 C92 C79 116.8(13) . . ?
C95 C92 C79 127.7(12) . . ?
C95 C92 C93 115.5(13) . . ?
O11 C93 C92 120.8(13) . . ?
C98 C93 O11 116.7(14) . . ?
C98 C93 C92 122.4(15) . . ?
O11 C94 C80 116.7(14) . . ?
O99 C94 O11 115.6(16) . . ?
O99 C94 C80 127.6(18) . . ?
C92 C95 H95 119.0 . . ?
C96 C95 C92 122.0(14) . . ?
C96 C95 H95 119.0 . . ?
C95 C96 H96 120.3 . . ?
C95 C96 C97 119.5(15) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.8(16) . . ?
C98 C97 H97 119.6 . . ?
C93 C98 H98 120.2 . . ?
C97 C98 C93 119.7(16) . . ?
C97 C98 H98 120.2 . . ?
C90 C57 C91 121.8(15) . . ?
C90 C57 H57 119.1 . . ?
C91 C57 H57 119.1 . . ?

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
Pt1 N3 C5 C4 169.0(9) . . . . ?
Pt1 N3 C5 C6 -18.2(12) . . . . ?
Pt1 N3 C1 C2 -167.9(9) . . . . ?
Pt1 N4 C9 C10 -18.4(17) . . . . ?
Pt1 N4 C9 C8 160.8(8) . . . . ?
Pt1 N4 C6 C5 21.1(11) . . . . ?
Pt1 N4 C6 C7 -166.8(7) . . . . ?
Pt1 N2 C32 C24 163.0(9) . . . . ?
Pt1 N2 C32 C31 -21.0(19) . . . . ?
Pt1 N2 C22 C23 -166.1(8) . . . . ?
Pt1 N2 C22 C21 22.7(11) . . . . ?
Pt1 N1 C21 C22 -21.3(11) . . . . ?
Pt1 N1 C21 C20 163.3(9) . . . . ?
Pt1 N1 C17 C18 -164.9(10) . . . . ?
Pt2 N21 C66 C49 -165.4(10) . . . . ?
Pt2 N21 C36 C51 167.0(9) . . . . ?
Pt2 N21 C36 C41 -23.4(12) . . . . ?
Pt2 N16 C37 C38 -168.7(7) . . . . ?
Pt2 N16 C37 C53 19.9(11) . . . . ?
Pt2 N16 C40 C39 165.9(8) . . . . ?
Pt2 N16 C40 C56 -20.2(19) . . . . ?
Pt2 N23 C41 C36 21.7(11) . . . . ?
Pt2 N23 C41 C48 -167.8(8) . . . . ?
Pt2 N23 C42 C43 165.7(9) . . . . ?
Pt2 N23 C42 C46 -20.8(19) . . . . ?
Pt2 N5 C33 C34 -167.8(11) . . . . ?
Pt2 N5 C53 C37 -18.6(12) . . . . ?
Pt2 N5 C53 C52 171.8(10) . . . . ?
Pt3 N25 C78 C67 21.2(13) . . . . ?
Pt3 N25 C78 C81 -170.3(8) . . . . ?
Pt3 N25 C79 C80 167.6(9) . . . . ?
Pt3 N25 C79 C92 -15(2) . . . . ?
Pt3 N6 C72 C73 -19(2) . . . . ?
Pt3 N6 C72 C76 161.9(9) . . . . ?
Pt3 N6 C87 C47 -166.8(7) . . . . ?
Pt3 N6 C87 C82 21.8(11) . . . . ?
Pt3 N8 C82 C83 166.0(8) . . . . ?
Pt3 N8 C82 C87 -16.0(12) . . . . ?
Pt3 N8 C86 C85 -162.7(10) . . . . ?
Pt3 N66 C67 C68 164.6(10) . . . . ?
Pt3 N66 C67 C78 -20.2(13) . . . . ?
Pt3 N66 C71 C70 -164.6(11) . . . . ?
N3 C5 C4 C3 0.9(18) . . . . ?
N3 C5 C6 N4 -1.6(14) . . . . ?
N3 C5 C6 C7 -171.7(11) . . . . ?
N4 C9 C8 C7 7.2(11) . . . . ?
N4 C9 C8 C16 -172.1(10) . . . . ?
N2 C32 C24 C23 2.0(13) . . . . ?
N2 C32 C24 C25 -174.6(11) . . . . ?
N2 C32 C31 C26 176.5(10) . . . . ?
N2 C32 C31 C30 -5.9(19) . . . . ?
N2 C22 C21 N1 -0.7(14) . . . . ?
N2 C22 C21 C20 174.5(10) . . . . ?
N1 C21 C20 C19 6.3(18) . . . . ?
O3 C15 C14 C13 176.4(11) . . . . ?
N21 C66 C49 C50 1(2) . . . . ?
N21 C36 C41 N23 1.7(14) . . . . ?
N21 C36 C41 C48 -165.6(13) . . . . ?
N16 C37 C38 C39 -2.9(13) . . . . ?
N16 C37 C53 N5 -0.6(14) . . . . ?
N16 C37 C53 C52 168.4(12) . . . . ?
N16 C40 C56 C55 178.8(11) . . . . ?
N16 C40 C56 C65 -2.5(18) . . . . ?
N23 C41 C48 C43 -4.1(14) . . . . ?
N23 C42 C43 C44 -174.3(11) . . . . ?
N23 C42 C43 C48 1.5(13) . . . . ?
N23 C42 C46 C45 -179.1(10) . . . . ?
N23 C42 C46 C61 -5(2) . . . . ?
N25 C78 C81 C80 -2.1(15) . . . . ?
N25 C79 C80 C81 4.1(14) . . . . ?
N25 C79 C80 C94 -176.4(12) . . . . ?
N25 C79 C92 C93 174.4(12) . . . . ?
N25 C79 C92 C95 -6(2) . . . . ?
C10 C9 C8 C7 -173.5(9) . . . . ?
C10 C9 C8 C16 7.1(16) . . . . ?
C10 C15 C14 C13 -2.8(18) . . . . ?
C10 C11 C12 C13 0.2(17) . . . . ?
O1 C26 C27 C28 -178.8(11) . . . . ?
O6 C45 C46 C42 -2.8(17) . . . . ?
O6 C45 C46 C61 -177.6(11) . . . . ?
O6 C45 C58 C59 177.3(12) . . . . ?
N5 C33 C34 C35 -2(2) . . . . ?
O5 C55 C56 C40 4.3(16) . . . . ?
O5 C55 C56 C65 -174.5(10) . . . . ?
O5 C55 C62 C63 177.6(12) . . . . ?
N6 C72 C73 C74 169.5(11) . . . . ?
N6 C72 C73 C89 -13(2) . . . . ?
N6 C72 C76 C47 2.9(13) . . . . ?
N6 C72 C76 C75 -172.6(10) . . . . ?
O7 C74 C91 C57 174.3(13) . . . . ?
O7 C75 C76 C47 -172.8(11) . . . . ?
O7 C75 C76 C72 1.8(18) . . . . ?
N8 C82 C83 C84 1.8(17) . . . . ?
N8 C82 C87 N6 -3.5(14) . . . . ?
N8 C82 C87 C47 -172.1(12) . . . . ?
O10 C75 C76 C47 5(2) . . . . ?
O10 C75 C76 C72 179.3(14) . . . . ?
O11 C93 C98 C97 178.4(13) . . . . ?
C5 N3 C1 C2 6.0(17) . . . . ?
C5 C4 C3 C2 4(2) . . . . ?
C4 C5 C6 N4 170.6(11) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C3 C2 C1 -4(2) . . . . ?
C3 C2 C1 N3 -1(2) . . . . ?
C1 N3 C5 C4 -5.9(16) . . . . ?
C1 N3 C5 C6 166.9(10) . . . . ?
C9 N4 C6 C5 -166.8(9) . . . . ?
C9 N4 C6 C7 5.4(11) . . . . ?
C9 C10 C15 O3 2.6(15) . . . . ?
C9 C10 C15 C14 -178.3(10) . . . . ?
C9 C10 C11 C12 -179.9(10) . . . . ?
C9 C8 C7 C6 -3.7(12) . . . . ?
C9 C8 C16 O3 4.3(16) . . . . ?
C9 C8 C16 O4 179.6(12) . . . . ?
C8 C7 C6 N4 -1.0(12) . . . . ?
C8 C7 C6 C5 169.4(12) . . . . ?
C7 C8 C16 O3 -174.9(11) . . . . ?
C7 C8 C16 O4 0(2) . . . . ?
C6 N4 C9 C10 173.3(10) . . . . ?
C6 N4 C9 C8 -7.6(10) . . . . ?
C6 C5 C4 C3 -170.8(12) . . . . ?
C32 N2 C22 C23 5.4(12) . . . . ?
C32 N2 C22 C21 -165.8(9) . . . . ?
C32 C24 C23 C22 1.3(13) . . . . ?
C32 C24 C25 O2 175.3(13) . . . . ?
C32 C24 C25 O1 -2.5(18) . . . . ?
C32 C31 C26 O1 1.1(16) . . . . ?
C32 C31 C26 C27 -178.5(11) . . . . ?
C32 C31 C30 C29 177.3(11) . . . . ?
C24 C32 C31 C26 -7.8(15) . . . . ?
C24 C32 C31 C30 169.8(11) . . . . ?
C24 C23 C22 N2 -4.1(13) . . . . ?
C24 C23 C22 C21 164.8(12) . . . . ?
C23 C24 C25 O2 0(2) . . . . ?
C23 C24 C25 O1 -178.3(12) . . . . ?
C23 C22 C21 N1 -169.5(12) . . . . ?
C23 C22 C21 C20 6(2) . . . . ?
C22 N2 C32 C24 -4.3(11) . . . . ?
C22 N2 C32 C31 171.7(11) . . . . ?
C22 C21 C20 C19 -168.7(12) . . . . ?
C21 N1 C17 C18 6.8(17) . . . . ?
C21 C20 C19 C18 1(2) . . . . ?
C20 C19 C18 C17 -4(2) . . . . ?
C19 C18 C17 N1 0(2) . . . . ?
C17 N1 C21 C22 165.4(10) . . . . ?
C17 N1 C21 C20 -10.0(15) . . . . ?
C15 O3 C16 O4 171.8(11) . . . . ?
C15 O3 C16 C8 -12.4(15) . . . . ?
C15 C10 C9 N4 168.7(9) . . . . ?
C15 C10 C9 C8 -10.3(14) . . . . ?
C15 C10 C11 C12 -3.7(16) . . . . ?
C16 O3 C15 C10 9.3(16) . . . . ?
C16 O3 C15 C14 -170.0(10) . . . . ?
C16 C8 C7 C6 175.6(12) . . . . ?
C11 C10 C9 N4 -15.0(17) . . . . ?
C11 C10 C9 C8 165.9(10) . . . . ?
C11 C10 C15 O3 -174.0(9) . . . . ?
C11 C10 C15 C14 5.1(17) . . . . ?
C11 C12 C13 C14 2.3(19) . . . . ?
C12 C13 C14 C15 -1.1(19) . . . . ?
C31 C32 C24 C23 -174.5(10) . . . . ?
C31 C32 C24 C25 8.8(17) . . . . ?
C31 C26 C27 C28 0.8(19) . . . . ?
C31 C30 C29 C28 2.2(17) . . . . ?
C26 O1 C25 O2 177.5(12) . . . . ?
C26 O1 C25 C24 -4.6(18) . . . . ?
C26 C31 C30 C29 -5.2(17) . . . . ?
C25 O1 C26 C31 5.4(18) . . . . ?
C25 O1 C26 C27 -175.0(11) . . . . ?
C25 C24 C23 C22 177.5(13) . . . . ?
C30 C31 C26 O1 -176.7(11) . . . . ?
C30 C31 C26 C27 3.7(17) . . . . ?
C30 C29 C28 C27 2.6(18) . . . . ?
C29 C28 C27 C26 -4(2) . . . . ?
C66 N21 C36 C51 -3.5(17) . . . . ?
C66 N21 C36 C41 166.1(10) . . . . ?
C66 C49 C50 C51 -4(2) . . . . ?
C49 C50 C51 C36 4(2) . . . . ?
C50 C51 C36 N21 0.2(19) . . . . ?
C50 C51 C36 C41 -168.4(12) . . . . ?
C51 C36 C41 N23 171.1(11) . . . . ?
C51 C36 C41 C48 4(2) . . . . ?
C36 N21 C66 C49 3.0(18) . . . . ?
C36 C41 C48 C43 163.5(13) . . . . ?
C37 N16 C40 C39 -4.4(11) . . . . ?
C37 N16 C40 C56 169.5(11) . . . . ?
C37 C38 C39 C40 0.0(13) . . . . ?
C37 C38 C39 C54 -177.5(12) . . . . ?
C38 C37 C53 N5 -169.7(12) . . . . ?
C38 C37 C53 C52 -1(2) . . . . ?
C38 C39 C40 N16 2.8(13) . . . . ?
C38 C39 C40 C56 -172.0(10) . . . . ?
C38 C39 C54 O5 177.3(12) . . . . ?
C38 C39 C54 O57 -3(2) . . . . ?
C39 C40 C56 C55 -7.8(15) . . . . ?
C39 C40 C56 C65 170.8(10) . . . . ?
C40 N16 C37 C38 4.6(12) . . . . ?
C40 N16 C37 C53 -166.8(9) . . . . ?
C40 C39 C54 O5 0.0(17) . . . . ?
C40 C39 C54 O57 179.2(12) . . . . ?
C40 C56 C65 C64 177.8(10) . . . . ?
C41 N23 C42 C43 -3.9(12) . . . . ?
C41 N23 C42 C46 169.6(11) . . . . ?
C42 N23 C41 C36 -165.5(9) . . . . ?
C42 N23 C41 C48 5.0(12) . . . . ?
C42 C43 C44 O19 173.9(15) . . . . ?
C42 C43 C44 O6 -7(2) . . . . ?
C42 C43 C48 C41 1.6(14) . . . . ?
C42 C46 C61 C60 -173.4(11) . . . . ?
C43 C42 C46 C45 -6.2(16) . . . . ?
C43 C42 C46 C61 167.9(12) . . . . ?
C44 O6 C45 C46 7.0(19) . . . . ?
C44 O6 C45 C58 -169.6(13) . . . . ?
C44 C43 C48 C41 176.6(14) . . . . ?
C45 O6 C44 O19 177.2(13) . . . . ?
C45 O6 C44 C43 -2(2) . . . . ?
C45 C46 C61 C60 0.6(17) . . . . ?
C45 C58 C59 C60 1(2) . . . . ?
C46 C42 C43 C44 11.6(18) . . . . ?
C46 C42 C43 C48 -172.6(10) . . . . ?
C46 C45 C58 C59 1(2) . . . . ?
C48 C43 C44 O19 -1(3) . . . . ?
C48 C43 C44 O6 178.2(13) . . . . ?
C33 N5 C53 C37 167.5(10) . . . . ?
C33 N5 C53 C52 -2.0(17) . . . . ?
C33 C34 C35 C52 -4(3) . . . . ?
C34 C35 C52 C53 6(2) . . . . ?
C35 C52 C53 N5 -3(2) . . . . ?
C35 C52 C53 C37 -171.4(13) . . . . ?
C53 N5 C33 C34 5(2) . . . . ?
C53 C37 C38 C39 166.6(12) . . . . ?
C54 O5 C55 C56 1.6(17) . . . . ?
C54 O5 C55 C62 -177.9(11) . . . . ?
C54 C39 C40 N16 -179.3(10) . . . . ?
C54 C39 C40 C56 5.9(16) . . . . ?
C55 O5 C54 C39 -3.8(17) . . . . ?
C55 O5 C54 O57 176.9(11) . . . . ?
C55 C56 C65 C64 -3.6(16) . . . . ?
C55 C62 C63 C64 -3(2) . . . . ?
C56 C55 C62 C63 -2(2) . . . . ?
C58 C45 C46 C42 173.7(11) . . . . ?
C58 C45 C46 C61 -1.1(18) . . . . ?
C58 C59 C60 C61 -1.2(19) . . . . ?
C59 C60 C61 C46 0.6(18) . . . . ?
C62 C55 C56 C40 -176.2(11) . . . . ?
C62 C55 C56 C65 5.1(17) . . . . ?
C62 C63 C64 C65 4(2) . . . . ?
C63 C64 C65 C56 -1.0(18) . . . . ?
N66 C67 C68 C69 3(2) . . . . ?
N66 C67 C78 N25 -0.1(16) . . . . ?
N66 C67 C78 C81 -165.0(14) . . . . ?
C67 N66 C71 C70 5.3(19) . . . . ?
C67 C68 C69 C70 2(2) . . . . ?
C67 C78 C81 C80 163.6(14) . . . . ?
C68 C67 C78 N25 174.9(12) . . . . ?
C68 C67 C78 C81 10(2) . . . . ?
C68 C69 C70 C71 -4(3) . . . . ?
C69 C70 C71 N66 0(2) . . . . ?
C71 N66 C67 C68 -6.9(18) . . . . ?
C71 N66 C67 C78 168.3(11) . . . . ?
C72 N6 C87 C47 3.2(12) . . . . ?
C72 N6 C87 C82 -168.2(9) . . . . ?
C72 C73 C74 O7 5.3(17) . . . . ?
C72 C73 C74 C91 -175.3(12) . . . . ?
C72 C73 C89 C90 178.8(12) . . . . ?
C73 C72 C76 C47 -176.5(10) . . . . ?
C73 C72 C76 C75 7.9(17) . . . . ?
C73 C74 C91 C57 -5(2) . . . . ?
C73 C89 C90 C57 -1(2) . . . . ?
C74 O7 C75 O10 174.2(12) . . . . ?
C74 O7 C75 C76 -7.9(18) . . . . ?
C74 C73 C89 C90 -4.0(18) . . . . ?
C74 C91 C57 C90 0(3) . . . . ?
C75 O7 C74 C73 4.3(19) . . . . ?
C75 O7 C74 C91 -175.1(13) . . . . ?
C76 C47 C87 N6 -1.4(12) . . . . ?
C76 C47 C87 C82 167.6(12) . . . . ?
C76 C72 C73 C74 -11.2(16) . . . . ?
C76 C72 C73 C89 166.2(11) . . . . ?
C78 N25 C79 C80 -5.4(13) . . . . ?
C78 N25 C79 C92 171.7(12) . . . . ?
C78 C67 C68 C69 -171.3(14) . . . . ?
C79 N25 C78 C67 -163.7(10) . . . . ?
C79 N25 C78 C81 4.7(14) . . . . ?
C79 C80 C81 C78 -1.2(15) . . . . ?
C79 C80 C94 O11 1(2) . . . . ?
C79 C80 C94 O99 177.4(16) . . . . ?
C79 C92 C93 O11 4.7(18) . . . . ?
C79 C92 C93 C98 -178.3(13) . . . . ?
C79 C92 C95 C96 177.5(12) . . . . ?
C80 C79 C92 C93 -8.8(17) . . . . ?
C80 C79 C92 C95 170.6(12) . . . . ?
C81 C80 C94 O11 -179.6(14) . . . . ?
C81 C80 C94 O99 -3(3) . . . . ?
C82 N8 C86 C85 7.4(19) . . . . ?
C82 C83 C84 C85 1.3(19) . . . . ?
C83 C82 C87 N6 174.5(10) . . . . ?
C83 C82 C87 C47 6(2) . . . . ?
C83 C84 C85 C86 0(2) . . . . ?
C84 C85 C86 N8 -4(2) . . . . ?
C86 N8 C82 C83 -5.9(16) . . . . ?
C86 N8 C82 C87 172.0(10) . . . . ?
C87 N6 C72 C73 175.7(11) . . . . ?
C87 N6 C72 C76 -3.6(12) . . . . ?
C87 C47 C76 C72 -0.9(13) . . . . ?
C87 C47 C76 C75 174.2(12) . . . . ?
C87 C82 C83 C84 -176.0(11) . . . . ?
C89 C73 C74 O7 -172.3(11) . . . . ?
C89 C73 C74 C91 7.1(18) . . . . ?
C89 C90 C57 C91 3(2) . . . . ?
C92 C79 C80 C81 -173.4(11) . . . . ?
C92 C79 C80 C94 6.1(19) . . . . ?
C92 C93 C98 C97 1(2) . . . . ?
C92 C95 C96 C97 0.6(19) . . . . ?
C93 O11 C94 C80 -5(2) . . . . ?
C93 O11 C94 O99 177.9(14) . . . . ?
C93 C92 C95 C96 -3.1(17) . . . . ?
C94 O11 C93 C92 2(2) . . . . ?
C94 O11 C93 C98 -174.7(14) . . . . ?
C94 C80 C81 C78 179.4(15) . . . . ?
C95 C92 C93 O11 -174.8(11) . . . . ?
C95 C92 C93 C98 2.2(19) . . . . ?
C95 C96 C97 C98 3(2) . . . . ?
C96 C97 C98 C93 -4(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 214 electrons were 
found in a volume of 746Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH4O] per Formula Unit 
which account for 216 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.760 0.000 746.1 214.5 '12 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_2e                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03156 Ang.  
RESPONSE: This is due to the moderate diffraction data.
;
