# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_msb_ap_l2_n_a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2386216'
loop_
_audit_author_name
_audit_author_address
'Ankit Pandey'
;IIT Bombay
India
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 N4 O2 P2'
_chemical_formula_sum            'C48 H36 N4 O2 P2'
_chemical_formula_weight         762.75
_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'
P P 0.1023 0.0942 '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                   9.147(2)
_cell_length_b                   13.350(3)
_cell_length_c                   16.012(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.037(8)
_cell_angle_gamma                90
_cell_volume                     1954.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0893 after correction. The Ratio of minimum to maximum transmission is 0.8625. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                2754
_reflns_number_total             3434
_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 V8.40A (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.126
_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)+(0.0306P)²+3.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C9(H9), C20(H20), C10(H10), C3(H3), C21(H21), C11(H11),
 C12(H12), C14(H14), C4(H4), C22(H22), C24(H24), C18(H18), C17(H17), C16(H16),
 C15(H15), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.60072(9) 0.35393(6) 0.82917(5) 0.0360(2) Uani 1 1 d . . . . .
O1 O 0.5855(2) 0.43592(19) 0.66548(13) 0.0470(6) Uani 1 1 d . . . . .
N1 N 0.9158(3) 0.4658(2) 0.40135(15) 0.0383(6) Uani 1 1 d . . . . .
N2 N 0.8106(3) 0.4879(2) 0.62017(15) 0.0400(7) Uani 1 1 d . . . . .
H2 H 0.895089 0.510720 0.639245 0.048 Uiso 1 1 calc R . . . .
C1 C 0.9270(3) 0.4820(2) 0.48431(18) 0.0332(7) Uani 1 1 d . . . . .
C8 C 0.6977(3) 0.4747(2) 0.83503(18) 0.0344(7) Uani 1 1 d . . . . .
C2 C 0.8022(4) 0.4673(2) 0.53443(18) 0.0357(7) Uani 1 1 d . . . . .
C19 C 0.4093(3) 0.3928(2) 0.83499(18) 0.0362(7) Uani 1 1 d . . . . .
C7 C 0.7438(3) 0.5218(2) 0.76123(18) 0.0352(7) Uani 1 1 d . . . . .
C6 C 0.7033(4) 0.4768(3) 0.67771(19) 0.0388(8) Uani 1 1 d . . . . .
C5 C 0.7900(4) 0.4372(3) 0.3658(2) 0.0425(8) Uani 1 1 d . . . . .
H5 H 0.785712 0.428465 0.306972 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7356(4) 0.5199(2) 0.91063(19) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.708091 0.488305 0.961132 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3615(4) 0.4863(3) 0.8604(2) 0.0408(8) Uani 1 1 d . . . . .
H20 H 0.431256 0.536266 0.875319 0.049 Uiso 1 1 calc R . . . .
C10 C 0.8126(4) 0.6099(3) 0.9149(2) 0.0436(8) Uani 1 1 d . . . . .
H10 H 0.837430 0.638920 0.967475 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6372(4) 0.3038(2) 0.9340(2) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.6740(4) 0.4347(3) 0.4959(2) 0.0435(8) Uani 1 1 d . . . . .
H3 H 0.590218 0.422291 0.528489 0.052 Uiso 1 1 calc R . . . .
C21 C 0.2138(4) 0.5081(3) 0.8644(2) 0.0457(9) Uani 1 1 d . . . . .
H21 H 0.182870 0.572309 0.882707 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8522(4) 0.6563(3) 0.8415(2) 0.0464(9) Uani 1 1 d . . . . .
H11 H 0.902696 0.718463 0.843268 0.056 Uiso 1 1 calc R . . . .
C12 C 0.8183(4) 0.6119(3) 0.7654(2) 0.0426(8) Uani 1 1 d . . . . .
H12 H 0.846604 0.643865 0.715177 0.051 Uiso 1 1 calc R . . . .
C14 C 0.5324(4) 0.2905(3) 0.9947(2) 0.0461(9) Uani 1 1 d . . . . .
H14 H 0.435143 0.313229 0.985035 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6668(4) 0.4200(3) 0.4106(2) 0.0469(9) Uani 1 1 d . . . . .
H4 H 0.578736 0.398562 0.383776 0.056 Uiso 1 1 calc R . . . .
C22 C 0.1120(4) 0.4370(3) 0.8419(2) 0.0518(10) Uani 1 1 d . . . . .
H22 H 0.010620 0.452084 0.844108 0.062 Uiso 1 1 calc R . . . .
C24 C 0.3044(4) 0.3225(3) 0.8118(2) 0.0507(9) Uani 1 1 d . . . . .
H24 H 0.334221 0.258511 0.792507 0.061 Uiso 1 1 calc R . . . .
C18 C 0.7801(4) 0.2685(3) 0.9513(2) 0.0546(10) Uani 1 1 d . . . . .
H18 H 0.853460 0.276462 0.910621 0.066 Uiso 1 1 calc R . . . .
C17 C 0.8147(5) 0.2235(3) 1.0250(3) 0.0638(12) Uani 1 1 d . . . . .
H17 H 0.911799 0.200866 1.035328 0.077 Uiso 1 1 calc R . . . .
C16 C 0.7105(6) 0.2102(3) 1.0851(3) 0.0660(12) Uani 1 1 d . . . . .
H16 H 0.735252 0.178308 1.136485 0.079 Uiso 1 1 calc R . . . .
C15 C 0.5703(5) 0.2435(3) 1.0699(2) 0.0593(11) Uani 1 1 d . . . . .
H15 H 0.498177 0.234367 1.111200 0.071 Uiso 1 1 calc R . . . .
C23 C 0.1569(4) 0.3444(3) 0.8163(3) 0.0597(11) Uani 1 1 d . . . . .
H23 H 0.086482 0.294906 0.801630 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C8 1.841(3) . ?
P1 C19 1.830(3) . ?
P1 C13 1.831(3) . ?
O1 C6 1.220(4) . ?
N1 C1 1.348(4) . ?
N1 C5 1.330(4) . ?
N2 H2 0.8800 . ?
N2 C2 1.401(4) . ?
N2 C6 1.366(4) . ?
C1 C1 1.497(6) 3_766 ?
C1 C2 1.421(4) . ?
C8 C7 1.410(4) . ?
C8 C9 1.391(4) . ?
C2 C3 1.385(5) . ?
C19 C20 1.386(5) . ?
C19 C24 1.388(5) . ?
C7 C6 1.506(4) . ?
C7 C12 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C13 C14 1.389(5) . ?
C13 C18 1.413(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.397(5) . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.367(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.356(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.378(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.374(6) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 P1 C8 102.09(14) . . ?
C19 P1 C13 102.45(14) . . ?
C13 P1 C8 101.15(15) . . ?
C5 N1 C1 121.1(3) . . ?
C2 N2 H2 116.1 . . ?
C6 N2 H2 116.1 . . ?
C6 N2 C2 127.7(3) . . ?
N1 C1 C1 115.7(3) . 3_766 ?
N1 C1 C2 119.1(3) . . ?
C2 C1 C1 125.1(3) . 3_766 ?
C7 C8 P1 119.9(2) . . ?
C9 C8 P1 122.5(2) . . ?
C9 C8 C7 117.5(3) . . ?
N2 C2 C1 119.7(3) . . ?
C3 C2 N2 122.0(3) . . ?
C3 C2 C1 118.3(3) . . ?
C20 C19 P1 125.3(3) . . ?
C20 C19 C24 117.9(3) . . ?
C24 C19 P1 116.8(3) . . ?
C8 C7 C6 119.6(3) . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 C6 120.1(3) . . ?
O1 C6 N2 125.7(3) . . ?
O1 C6 C7 121.5(3) . . ?
N2 C6 C7 112.8(3) . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C4 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C14 C13 P1 124.9(3) . . ?
C14 C13 C18 117.8(3) . . ?
C18 C13 P1 117.1(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 121.1(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 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
P1 C8 C7 C6 4.6(4) . . . . ?
P1 C8 C7 C12 -179.2(2) . . . . ?
P1 C8 C9 C10 178.2(3) . . . . ?
P1 C19 C20 C21 -178.6(2) . . . . ?
P1 C19 C24 C23 178.2(3) . . . . ?
P1 C13 C14 C15 174.4(3) . . . . ?
P1 C13 C18 C17 -175.2(3) . . . . ?
N1 C1 C2 N2 -177.3(3) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
N1 C5 C4 C3 1.1(6) . . . . ?
N2 C2 C3 C4 176.6(3) . . . . ?
C1 N1 C5 C4 -1.8(5) . . . . ?
C1 C1 C2 N2 0.5(6) 3_766 . . . ?
C1 C1 C2 C3 179.2(4) 3_766 . . . ?
C1 C2 C3 C4 -2.1(5) . . . . ?
C8 P1 C19 C20 -15.3(3) . . . . ?
C8 P1 C19 C24 164.6(3) . . . . ?
C8 P1 C13 C14 112.2(3) . . . . ?
C8 P1 C13 C18 -73.4(3) . . . . ?
C8 C7 C6 O1 36.0(5) . . . . ?
C8 C7 C6 N2 -144.3(3) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C2 N2 C6 O1 8.9(6) . . . . ?
C2 N2 C6 C7 -170.8(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C19 P1 C8 C7 -97.6(3) . . . . ?
C19 P1 C8 C9 86.1(3) . . . . ?
C19 P1 C13 C14 7.0(3) . . . . ?
C19 P1 C13 C18 -178.6(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C19 C24 C23 C22 1.7(6) . . . . ?
C7 C8 C9 C10 1.8(5) . . . . ?
C6 N2 C2 C1 -178.9(3) . . . . ?
C6 N2 C2 C3 2.5(5) . . . . ?
C6 C7 C12 C11 177.8(3) . . . . ?
C5 N1 C1 C1 -177.5(3) . . . 3_766 ?
C5 N1 C1 C2 0.5(5) . . . . ?
C9 C8 C7 C6 -178.9(3) . . . . ?
C9 C8 C7 C12 -2.7(5) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C20 C19 C24 C23 -1.9(5) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C13 P1 C8 C7 156.9(3) . . . . ?
C13 P1 C8 C9 -19.4(3) . . . . ?
C13 P1 C19 C20 89.2(3) . . . . ?
C13 P1 C19 C24 -91.0(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C13 C18 C17 C16 0.5(6) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C12 C7 C6 O1 -140.3(3) . . . . ?
C12 C7 C6 N2 39.4(4) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C24 C19 C20 C21 1.5(5) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C18 C17 C16 C15 -0.3(6) . . . . ?
C17 C16 C15 C14 0.0(6) . . . . ?

_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_msb_ap_59_21august_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2386218'
loop_
_audit_author_name
_audit_author_address
'Ankit Pandey'
;IIT Bombay
India
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H8 Br N2 O)'
_chemical_formula_sum            'C24 H16 Br2 N4 O2'
_chemical_formula_weight         552.23
_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'
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                   7.4221(6)
_cell_length_b                   9.7208(8)
_cell_length_c                   15.3202(14)
_cell_angle_alpha                75.512(3)
_cell_angle_beta                 84.689(3)
_cell_angle_gamma                82.270(3)
_cell_volume                     1058.46(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    3.860
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6717.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69069
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.726
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                54290
_reflns_number_total             69069
_reflns_special_details          
;
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0055(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         69069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.036
_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)+(0.0424P)²+1.9885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8981(15)
 0.1019(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C15(H15), C24(H24), C5(H5), C4(H4a), C14(H14), C13(H13),
 C3(H3), C11(H11), C9(H9), C23(H23), C22(H22), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 1.00959(5) 0.30519(4) 0.84392(2) 0.03119(12) Uani 1 1 d . . . . .
Br1 Br 0.83744(5) 0.13795(4) 0.18252(2) 0.03027(12) Uani 1 1 d . . . . .
O2 O 0.8080(3) 0.3526(2) 0.66595(16) 0.0249(5) Uani 1 1 d . . . . .
O1 O 0.4969(4) 0.1771(3) 0.31261(17) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.4095(4) 0.3866(3) 0.60229(19) 0.0211(6) Uani 1 1 d . . . . .
N4 N 0.8833(4) 0.1400(3) 0.62353(18) 0.0187(5) Uani 1 1 d . . . . .
N3 N 1.0468(4) 0.1220(3) 0.39276(18) 0.0208(6) Uani 1 1 d . . . . .
N2 N 0.5299(4) 0.3720(3) 0.36689(19) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.5946(4) 0.3848(3) 0.2092(2) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.8532(4) 0.1613(3) 0.8533(2) 0.0198(6) Uani 1 1 d . . . . .
C19 C 0.7886(4) 0.1337(3) 0.7776(2) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.4736(4) 0.3297(3) 0.4584(2) 0.0173(6) Uani 1 1 d . . . . .
C12 C 0.5167(5) 0.5269(3) 0.1803(2) 0.0235(7) Uani 1 1 d . . . . .
H12 H 0.431203 0.567708 0.219537 0.028 Uiso 1 1 calc R . . . .
C16 C 0.9343(4) 0.1839(3) 0.5311(2) 0.0162(6) Uani 1 1 d . . . . .
C8 C 0.7206(4) 0.3285(4) 0.1507(2) 0.0221(7) Uani 1 1 d . . . . .
C21 C 0.8139(5) 0.0803(4) 0.9398(2) 0.0242(7) Uani 1 1 d . . . . .
H21 H 0.858988 0.100842 0.990645 0.029 Uiso 1 1 calc R . . . .
C17 C 0.9942(4) 0.0792(3) 0.4810(2) 0.0167(6) Uani 1 1 d . . . . .
C15 C 0.9317(4) 0.3283(3) 0.4870(2) 0.0201(6) Uani 1 1 d . . . . .
H15 H 0.891394 0.399840 0.519070 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5362(4) 0.2989(3) 0.3015(2) 0.0197(6) Uani 1 1 d . . . . .
C1 C 0.4701(4) 0.4267(3) 0.5150(2) 0.0171(6) Uani 1 1 d . . . . .
C24 C 0.6825(4) 0.0208(3) 0.7914(2) 0.0215(6) Uani 1 1 d . . . . .
H24 H 0.637207 -0.000266 0.740749 0.026 Uiso 1 1 calc R . . . .
C18 C 0.8277(4) 0.2218(3) 0.6835(2) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.3581(5) 0.2569(4) 0.6375(2) 0.0225(7) Uani 1 1 d . . . . .
H5 H 0.315852 0.232668 0.699229 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3642(5) 0.1562(3) 0.5868(2) 0.0222(7) Uani 1 1 d . . . . .
H4A H 0.330154 0.063573 0.613902 0.027 Uiso 1 1 calc R . . . .
C14 C 0.9880(5) 0.3671(3) 0.3963(2) 0.0211(6) Uani 1 1 d . . . . .
H14 H 0.987144 0.465037 0.365576 0.025 Uiso 1 1 calc R . . . .
C13 C 1.0453(5) 0.2605(3) 0.3517(2) 0.0223(7) Uani 1 1 d . . . . .
H13 H 1.085020 0.286537 0.289602 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4204(4) 0.1927(3) 0.4964(2) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.423253 0.125984 0.460238 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5628(5) 0.6085(4) 0.0953(3) 0.0278(7) Uani 1 1 d . . . . .
H11 H 0.506533 0.703865 0.075959 0.033 Uiso 1 1 calc R . . . .
C9 C 0.7702(5) 0.4112(4) 0.0658(2) 0.0272(7) Uani 1 1 d . . . . .
H9 H 0.857860 0.371780 0.026769 0.033 Uiso 1 1 calc R . . . .
C23 C 0.6419(5) -0.0609(4) 0.8771(3) 0.0277(7) Uani 1 1 d . . . . .
H23 H 0.569217 -0.136998 0.885150 0.033 Uiso 1 1 calc R . . . .
C22 C 0.7082(5) -0.0308(4) 0.9512(2) 0.0281(7) Uani 1 1 d . . . . .
H22 H 0.680993 -0.086800 1.010129 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6906(5) 0.5514(4) 0.0386(3) 0.0296(8) Uani 1 1 d . . . . .
H10 H 0.724045 0.608274 -0.019192 0.036 Uiso 1 1 calc R . . . .
H2 H 0.558(6) 0.456(5) 0.353(3) 0.034(12) Uiso 1 1 d . . . . .
H4 H 0.891(6) 0.050(5) 0.642(3) 0.038(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C20 1.905(3) . ?
Br1 C8 1.902(3) . ?
O2 C18 1.224(4) . ?
O1 C6 1.223(4) . ?
N1 C1 1.349(4) . ?
N1 C5 1.333(4) . ?
N4 C16 1.404(4) . ?
N4 C18 1.362(4) . ?
N4 H4 0.84(4) . ?
N3 C17 1.347(4) . ?
N3 C13 1.335(4) . ?
N2 C2 1.400(4) . ?
N2 C6 1.360(4) . ?
N2 H2 0.84(4) . ?
C7 C12 1.402(4) . ?
C7 C8 1.389(5) . ?
C7 C6 1.509(5) . ?
C20 C19 1.392(4) . ?
C20 C21 1.390(5) . ?
C19 C24 1.399(4) . ?
C19 C18 1.505(4) . ?
C2 C1 1.427(4) . ?
C2 C3 1.407(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(5) . ?
C16 C17 1.426(4) . ?
C16 C15 1.395(4) . ?
C8 C9 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C17 C17 1.497(6) 2_756 ?
C15 H15 0.9500 . ?
C15 C14 1.385(5) . ?
C1 C1 1.498(6) 2_666 ?
C24 H24 0.9500 . ?
C24 C23 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(5) . ?
C4 H4A 0.9500 . ?
C4 C3 1.380(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(5) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C1 121.4(3) . . ?
C16 N4 H4 112(3) . . ?
C18 N4 C16 128.8(3) . . ?
C18 N4 H4 119(3) . . ?
C13 N3 C17 121.3(3) . . ?
C2 N2 H2 112(3) . . ?
C6 N2 C2 129.0(3) . . ?
C6 N2 H2 119(3) . . ?
C12 C7 C6 118.9(3) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 C6 122.9(3) . . ?
C19 C20 Br2 122.1(3) . . ?
C21 C20 Br2 116.2(2) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C19 C24 117.7(3) . . ?
C20 C19 C18 122.3(3) . . ?
C24 C19 C18 120.0(3) . . ?
N2 C2 C1 119.8(3) . . ?
N2 C2 C3 121.3(3) . . ?
C3 C2 C1 118.9(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
N4 C16 C17 119.6(3) . . ?
C15 C16 N4 121.7(3) . . ?
C15 C16 C17 118.7(3) . . ?
C7 C8 Br1 122.2(3) . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 Br1 116.7(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
N3 C17 C16 119.3(3) . . ?
N3 C17 C17 115.8(3) . 2_756 ?
C16 C17 C17 124.8(3) . 2_756 ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
O1 C6 N2 125.7(3) . . ?
O1 C6 C7 121.3(3) . . ?
N2 C6 C7 113.0(3) . . ?
N1 C1 C2 119.2(3) . . ?
N1 C1 C1 115.9(3) . 2_666 ?
C2 C1 C1 124.9(4) . 2_666 ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
O2 C18 N4 125.8(3) . . ?
O2 C18 C19 121.5(3) . . ?
N4 C18 C19 112.7(3) . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
N3 C13 C14 122.2(3) . . ?
N3 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 C20 C19 C24 176.7(2) . . . . ?
Br2 C20 C19 C18 -4.0(4) . . . . ?
Br2 C20 C21 C22 -176.9(3) . . . . ?
Br1 C8 C9 C10 -179.7(3) . . . . ?
N1 C5 C4 C3 -1.9(5) . . . . ?
N4 C16 C17 N3 -178.6(3) . . . . ?
N4 C16 C17 C17 0.8(5) . . . 2_756 ?
N4 C16 C15 C14 178.2(3) . . . . ?
N2 C2 C1 N1 177.7(3) . . . . ?
N2 C2 C1 C1 -2.4(5) . . . 2_666 ?
N2 C2 C3 C4 -179.3(3) . . . . ?
C7 C12 C11 C10 -1.7(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
C20 C19 C18 O2 -47.3(5) . . . . ?
C20 C19 C18 N4 133.3(3) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C19 C24 C23 C22 -0.2(5) . . . . ?
C2 N2 C6 O1 -2.3(6) . . . . ?
C2 N2 C6 C7 176.5(3) . . . . ?
C12 C7 C8 Br1 179.4(2) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C12 C7 C6 O1 133.3(3) . . . . ?
C12 C7 C6 N2 -45.5(4) . . . . ?
C12 C11 C10 C9 1.4(5) . . . . ?
C16 N4 C18 O2 1.9(5) . . . . ?
C16 N4 C18 C19 -178.8(3) . . . . ?
C16 C15 C14 C13 0.2(5) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C8 C7 C6 O1 -45.6(5) . . . . ?
C8 C7 C6 N2 135.6(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C21 C20 C19 C24 -0.2(5) . . . . ?
C21 C20 C19 C18 179.1(3) . . . . ?
C17 N3 C13 C14 -0.9(5) . . . . ?
C17 C16 C15 C14 -0.5(5) . . . . ?
C15 C16 C17 N3 0.1(4) . . . . ?
C15 C16 C17 C17 179.5(3) . . . 2_756 ?
C15 C14 C13 N3 0.5(5) . . . . ?
C6 N2 C2 C1 -177.2(3) . . . . ?
C6 N2 C2 C3 3.0(5) . . . . ?
C6 C7 C12 C11 -178.3(3) . . . . ?
C6 C7 C8 Br1 -1.7(4) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C24 C19 C18 O2 132.0(3) . . . . ?
C24 C19 C18 N4 -47.4(4) . . . . ?
C24 C23 C22 C21 0.2(5) . . . . ?
C18 N4 C16 C17 178.0(3) . . . . ?
C18 N4 C16 C15 -0.7(5) . . . . ?
C18 C19 C24 C23 -179.1(3) . . . . ?
C5 N1 C1 C2 2.1(5) . . . . ?
C5 N1 C1 C1 -177.9(3) . . . 2_666 ?
C5 C4 C3 C2 1.3(5) . . . . ?
C13 N3 C17 C16 0.6(5) . . . . ?
C13 N3 C17 C17 -178.9(3) . . . 2_756 ?
C3 C2 C1 N1 -2.5(4) . . . . ?
C3 C2 C1 C1 177.4(4) . . . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8981(15)
2 0.1019(15)

####################################################################### 
# 
# 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_msb_ap_ni_l2_autored_sq
_database_code_depnum_ccdc_archive 'CCDC 2386217'
loop_
_audit_author_name
_audit_author_address
'Ankit Pandey'
;IIT Bombay
India
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Cl2 N4 Ni2 O2 P2'
_chemical_formula_sum            'C48 H34 Cl2 N4 Ni2 O2 P2'
_chemical_formula_weight         949.05
_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'
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'
P P 0.1023 0.0942 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   17.2416(6)
_cell_length_b                   16.0245(4)
_cell_length_c                   39.9762(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11044.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    111.15
_cell_measurement_theta_max      22.6880
_cell_measurement_theta_min      2.0090
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            96802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      111.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                7457
_reflns_number_total             9716
_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       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.041
_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)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0863
_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:
 C27(H27), C28(H28), C29(H29), C3(H3), C5(H5), C48(H48), C35(H35), C38(H38),
 C33(H33), C12(H12), C32(H32), C44(H44), C18(H18), C42(H42), C34(H34), C4(H4),
 C47(H47), C9(H9), C15(H15), C39(H39), C45(H45), C14(H14), C41(H41), C11(H11),
 C46(H46), C10(H10), C16(H16), C40(H40), C17(H17), C20(H20), C24(H24), C22(H22),
  C23(H23), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.47370(2) 0.69576(2) 0.45161(2) 0.01889(9) Uani 1 1 d . . . . .
Ni1 Ni 0.39660(2) 0.55812(2) 0.32459(2) 0.01830(9) Uani 1 1 d . . . . .
Cl2 Cl 0.57161(4) 0.62834(4) 0.47210(2) 0.02693(17) Uani 1 1 d . . . . .
P1 P 0.35711(4) 0.44698(4) 0.30012(2) 0.01897(16) Uani 1 1 d . . . . .
P2 P 0.50312(4) 0.81533(4) 0.47272(2) 0.01980(16) Uani 1 1 d . . . . .
Cl1 Cl 0.49409(4) 0.57970(4) 0.29166(2) 0.02944(17) Uani 1 1 d . . . . .
O2 O 0.27878(10) 0.83134(10) 0.42996(4) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.19641(10) 0.51732(10) 0.37708(4) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.42691(12) 0.59553(11) 0.43196(5) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.39243(12) 0.75684(11) 0.43170(5) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.31998(12) 0.53130(11) 0.35629(5) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.40778(12) 0.66519(11) 0.34762(5) 0.0186(5) Uani 1 1 d . . . . .
C6 C 0.24201(16) 0.51890(13) 0.35326(6) 0.0194(6) Uani 1 1 d . . . . .
C26 C 0.39370(14) 0.75181(14) 0.39659(6) 0.0176(6) Uani 1 1 d . . . . .
C27 C 0.39047(15) 0.82246(14) 0.37588(6) 0.0202(6) Uani 1 1 d . . . . .
H27 H 0.382895 0.876283 0.385291 0.024 Uiso 1 1 calc R . . . .
C30 C 0.33510(16) 0.80468(14) 0.44562(6) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.21142(15) 0.50637(14) 0.31823(6) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.39434(14) 0.59634(14) 0.40111(6) 0.0169(6) Uani 1 1 d . . . . .
C25 C 0.40081(14) 0.67348(14) 0.38117(6) 0.0172(6) Uani 1 1 d . . . . .
C28 C 0.39831(15) 0.81317(14) 0.34201(7) 0.0231(6) Uani 1 1 d . . . . .
H28 H 0.397345 0.860744 0.327840 0.028 Uiso 1 1 calc R . . . .
C29 C 0.40765(15) 0.73433(14) 0.32845(6) 0.0203(6) Uani 1 1 d . . . . .
H29 H 0.414154 0.728815 0.304956 0.024 Uiso 1 1 calc R . . . .
C2 C 0.35102(14) 0.52871(14) 0.38912(6) 0.0165(6) Uani 1 1 d . . . . .
C31 C 0.34371(15) 0.82540(14) 0.48224(6) 0.0199(6) Uani 1 1 d . . . . .
C13 C 0.39187(15) 0.41337(15) 0.25942(6) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.33944(15) 0.45993(14) 0.40994(6) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.309175 0.413858 0.402641 0.025 Uiso 1 1 calc R . . . .
C43 C 0.58365(15) 0.83386(14) 0.50078(6) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.41626(15) 0.52783(14) 0.45163(6) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.439365 0.526795 0.473204 0.026 Uiso 1 1 calc R . . . .
C48 C 0.63259(16) 0.90253(15) 0.49694(7) 0.0266(6) Uani 1 1 d . . . . .
H48 H 0.625768 0.939321 0.478538 0.032 Uiso 1 1 calc R . . . .
C37 C 0.51278(15) 0.89375(14) 0.44023(6) 0.0209(6) Uani 1 1 d . . . . .
C35 C 0.42000(17) 0.86746(15) 0.52996(7) 0.0271(7) Uani 1 1 d . . . . .
H35 H 0.468974 0.878020 0.539993 0.033 Uiso 1 1 calc R . . . .
C8 C 0.25462(16) 0.46792(14) 0.29276(6) 0.0215(6) Uani 1 1 d . . . . .
C38 C 0.57237(17) 0.88518(16) 0.41695(7) 0.0290(7) Uani 1 1 d . . . . .
H38 H 0.607169 0.839394 0.418583 0.035 Uiso 1 1 calc R . . . .
C33 C 0.28070(17) 0.86464(16) 0.53415(7) 0.0315(7) Uani 1 1 d . . . . .
H33 H 0.234748 0.872079 0.546922 0.038 Uiso 1 1 calc R . . . .
C12 C 0.13452(16) 0.52917(15) 0.31218(7) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.104817 0.554281 0.329478 0.029 Uiso 1 1 calc R . . . .
C32 C 0.27661(16) 0.83868(15) 0.50102(7) 0.0266(6) Uani 1 1 d . . . . .
H32 H 0.227332 0.829838 0.491002 0.032 Uiso 1 1 calc R . . . .
C36 C 0.41645(15) 0.83995(14) 0.49690(6) 0.0189(6) Uani 1 1 d . . . . .
C44 C 0.59487(16) 0.78026(16) 0.52778(6) 0.0262(7) Uani 1 1 d . . . . .
H44 H 0.562075 0.733103 0.530499 0.031 Uiso 1 1 calc R . . . .
C18 C 0.41047(17) 0.33078(16) 0.25292(7) 0.0313(7) Uani 1 1 d . . . . .
H18 H 0.410972 0.291192 0.270606 0.038 Uiso 1 1 calc R . . . .
C42 C 0.46200(16) 0.96104(15) 0.43761(7) 0.0244(6) Uani 1 1 d . . . . .
H42 H 0.421795 0.968155 0.453605 0.029 Uiso 1 1 calc R . . . .
C19 C 0.36297(16) 0.35531(14) 0.32642(6) 0.0216(6) Uani 1 1 d . . . . .
C34 C 0.35283(17) 0.87954(16) 0.54830(7) 0.0311(7) Uani 1 1 d . . . . .
H34 H 0.356172 0.898211 0.570811 0.037 Uiso 1 1 calc R . . . .
C4 C 0.37274(15) 0.46007(14) 0.44130(7) 0.0224(6) Uani 1 1 d . . . . .
H4 H 0.365802 0.413680 0.455785 0.027 Uiso 1 1 calc R . . . .
C47 C 0.69134(17) 0.91715(18) 0.52002(8) 0.0360(8) Uani 1 1 d . . . . .
H47 H 0.724530 0.964019 0.517414 0.043 Uiso 1 1 calc R . . . .
C9 C 0.21883(17) 0.45086(16) 0.26220(7) 0.0310(7) Uani 1 1 d . . . . .
H9 H 0.246763 0.422311 0.245209 0.037 Uiso 1 1 calc R . . . .
C15 C 0.41001(17) 0.44550(18) 0.20113(7) 0.0340(7) Uani 1 1 d . . . . .
H15 H 0.409828 0.484868 0.183356 0.041 Uiso 1 1 calc R . . . .
C39 C 0.58134(18) 0.94296(17) 0.39138(7) 0.0350(7) Uani 1 1 d . . . . .
H39 H 0.622546 0.937387 0.375764 0.042 Uiso 1 1 calc R . . . .
C45 C 0.65343(17) 0.79522(17) 0.55064(7) 0.0327(7) Uani 1 1 d . . . . .
H45 H 0.660677 0.758529 0.569046 0.039 Uiso 1 1 calc R . . . .
C14 C 0.39292(17) 0.47106(17) 0.23338(7) 0.0304(7) Uani 1 1 d . . . . .
H14 H 0.381877 0.528104 0.237758 0.036 Uiso 1 1 calc R . . . .
C41 C 0.47025(18) 1.01771(16) 0.41158(7) 0.0304(7) Uani 1 1 d . . . . .
H41 H 0.434746 1.062740 0.409471 0.037 Uiso 1 1 calc R . . . .
C11 C 0.10121(17) 0.51542(16) 0.28109(7) 0.0309(7) Uani 1 1 d . . . . .
H11 H 0.049741 0.533681 0.276802 0.037 Uiso 1 1 calc R . . . .
C46 C 0.70152(17) 0.86376(18) 0.54668(7) 0.0365(8) Uani 1 1 d . . . . .
H46 H 0.741689 0.874006 0.562421 0.044 Uiso 1 1 calc R . . . .
C10 C 0.14272(18) 0.47528(17) 0.25642(7) 0.0338(7) Uani 1 1 d . . . . .
H10 H 0.119193 0.464269 0.235389 0.041 Uiso 1 1 calc R . . . .
C16 C 0.42741(17) 0.36244(19) 0.19472(7) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.438595 0.344830 0.172543 0.044 Uiso 1 1 calc R . . . .
C40 C 0.52951(19) 1.00902(17) 0.38883(7) 0.0355(8) Uani 1 1 d . . . . .
H40 H 0.535050 1.048456 0.371249 0.043 Uiso 1 1 calc R . . . .
C17 C 0.42842(18) 0.30586(18) 0.22044(7) 0.0382(8) Uani 1 1 d . . . . .
H17 H 0.441447 0.249286 0.216085 0.046 Uiso 1 1 calc R . . . .
C20 C 0.30160(17) 0.29975(15) 0.32821(7) 0.0316(7) Uani 1 1 d . . . . .
H20 H 0.255128 0.310588 0.316203 0.038 Uiso 1 1 calc R . . . .
C24 C 0.42994(19) 0.34068(16) 0.34428(7) 0.0365(8) Uani 1 1 d . . . . .
H24 H 0.471736 0.379241 0.343319 0.044 Uiso 1 1 calc R . . . .
C22 C 0.3748(2) 0.21299(17) 0.36495(8) 0.0419(9) Uani 1 1 d . . . . .
H22 H 0.378998 0.163576 0.377951 0.050 Uiso 1 1 calc R . . . .
C23 C 0.4359(2) 0.26842(18) 0.36389(8) 0.0489(9) Uani 1 1 d . . . . .
H23 H 0.481754 0.257713 0.376354 0.059 Uiso 1 1 calc R . . . .
C21 C 0.30811(19) 0.22841(16) 0.34750(8) 0.0397(8) Uani 1 1 d . . . . .
H21 H 0.266171 0.190069 0.348628 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 Cl2 2.1652(7) . ?
Ni2 P2 2.1542(7) . ?
Ni2 N1 1.9616(19) . ?
Ni2 N4 1.886(2) . ?
Ni1 P1 2.1430(7) . ?
Ni1 Cl1 2.1629(7) . ?
Ni1 N2 1.880(2) . ?
Ni1 N3 1.9567(19) . ?
P1 C13 1.816(3) . ?
P1 C8 1.823(3) . ?
P1 C19 1.809(2) . ?
P2 C43 1.810(3) . ?
P2 C37 1.815(3) . ?
P2 C36 1.823(3) . ?
O2 C30 1.232(3) . ?
O1 C6 1.235(3) . ?
N1 C1 1.355(3) . ?
N1 C5 1.352(3) . ?
N4 C26 1.406(3) . ?
N4 C30 1.369(3) . ?
N2 C6 1.364(3) . ?
N2 C2 1.418(3) . ?
N3 C25 1.353(3) . ?
N3 C29 1.347(3) . ?
C6 C7 1.510(3) . ?
C26 C27 1.404(3) . ?
C26 C25 1.404(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(3) . ?
C30 C31 1.509(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.397(4) . ?
C1 C25 1.475(3) . ?
C1 C2 1.401(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C2 C3 1.395(3) . ?
C31 C32 1.396(4) . ?
C31 C36 1.404(3) . ?
C13 C18 1.386(3) . ?
C13 C14 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C43 C48 1.395(3) . ?
C43 C44 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(4) . ?
C37 C38 1.393(4) . ?
C37 C42 1.393(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(3) . ?
C35 C34 1.384(4) . ?
C8 C9 1.396(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(3) . ?
C33 C34 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.388(4) . ?
C19 C20 1.385(4) . ?
C19 C24 1.378(4) . ?
C34 H34 0.9500 . ?
C4 H4 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.378(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(4) . ?
C15 C16 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C14 H14 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(4) . ?
C46 H46 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.371(4) . ?
C40 H40 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.402(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C22 C21 1.367(4) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni2 Cl2 96.43(3) . . ?
N1 Ni2 Cl2 93.65(6) . . ?
N1 Ni2 P2 169.11(6) . . ?
N4 Ni2 Cl2 176.54(7) . . ?
N4 Ni2 P2 83.02(6) . . ?
N4 Ni2 N1 87.16(8) . . ?
P1 Ni1 Cl1 95.85(3) . . ?
N2 Ni1 P1 83.94(6) . . ?
N2 Ni1 Cl1 173.08(7) . . ?
N2 Ni1 N3 87.28(8) . . ?
N3 Ni1 P1 167.12(7) . . ?
N3 Ni1 Cl1 93.99(6) . . ?
C13 P1 Ni1 123.42(9) . . ?
C13 P1 C8 103.29(12) . . ?
C8 P1 Ni1 103.22(8) . . ?
C19 P1 Ni1 113.06(9) . . ?
C19 P1 C13 105.16(12) . . ?
C19 P1 C8 107.30(12) . . ?
C43 P2 Ni2 124.71(8) . . ?
C43 P2 C37 105.04(12) . . ?
C43 P2 C36 105.35(12) . . ?
C37 P2 Ni2 110.93(8) . . ?
C37 P2 C36 107.75(12) . . ?
C36 P2 Ni2 101.96(8) . . ?
C1 N1 Ni2 121.81(15) . . ?
C5 N1 Ni2 118.66(17) . . ?
C5 N1 C1 118.7(2) . . ?
C26 N4 Ni2 112.33(16) . . ?
C30 N4 Ni2 130.98(17) . . ?
C30 N4 C26 116.7(2) . . ?
C6 N2 Ni1 131.73(17) . . ?
C6 N2 C2 116.7(2) . . ?
C2 N2 Ni1 111.43(16) . . ?
C25 N3 Ni1 122.94(15) . . ?
C29 N3 Ni1 116.95(17) . . ?
C29 N3 C25 118.9(2) . . ?
O1 C6 N2 124.2(2) . . ?
O1 C6 C7 119.3(2) . . ?
N2 C6 C7 116.5(2) . . ?
C27 C26 N4 122.8(2) . . ?
C27 C26 C25 117.7(2) . . ?
C25 C26 N4 119.4(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
O2 C30 N4 123.9(2) . . ?
O2 C30 C31 119.6(2) . . ?
N4 C30 C31 116.5(2) . . ?
C8 C7 C6 123.1(2) . . ?
C12 C7 C6 117.2(2) . . ?
C12 C7 C8 119.5(2) . . ?
N1 C1 C25 117.9(2) . . ?
N1 C1 C2 121.7(2) . . ?
C2 C1 C25 120.3(2) . . ?
N3 C25 C26 122.1(2) . . ?
N3 C25 C1 117.4(2) . . ?
C26 C25 C1 120.3(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
N3 C29 C28 121.9(2) . . ?
N3 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C1 C2 N2 119.7(2) . . ?
C3 C2 N2 121.4(2) . . ?
C3 C2 C1 118.9(2) . . ?
C32 C31 C30 118.3(2) . . ?
C32 C31 C36 119.4(2) . . ?
C36 C31 C30 122.0(2) . . ?
C18 C13 P1 121.8(2) . . ?
C18 C13 C14 119.4(2) . . ?
C14 C13 P1 118.5(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C48 C43 P2 121.7(2) . . ?
C44 C43 P2 119.1(2) . . ?
C44 C43 C48 119.2(2) . . ?
N1 C5 H5 119.0 . . ?
N1 C5 C4 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C38 C37 P2 118.53(19) . . ?
C42 C37 P2 122.2(2) . . ?
C42 C37 C38 119.3(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C7 C8 P1 118.56(19) . . ?
C9 C8 P1 122.3(2) . . ?
C9 C8 C7 119.1(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C34 C33 C32 119.1(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C36 P2 118.36(19) . . ?
C35 C36 P2 122.3(2) . . ?
C35 C36 C31 119.2(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.9(3) . . ?
C41 C42 H42 120.1 . . ?
C20 C19 P1 120.6(2) . . ?
C24 C19 P1 119.1(2) . . ?
C24 C19 C20 120.3(2) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(3) . . ?
C46 C45 H45 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C24 H24 120.3 . . ?
C19 C24 C23 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 P2 C43 C48 135.82(18) . . . . ?
Ni2 P2 C43 C44 -47.1(2) . . . . ?
Ni2 P2 C37 C38 -65.0(2) . . . . ?
Ni2 P2 C37 C42 114.0(2) . . . . ?
Ni2 P2 C36 C31 -43.92(19) . . . . ?
Ni2 P2 C36 C35 131.89(19) . . . . ?
Ni2 N1 C1 C25 5.2(3) . . . . ?
Ni2 N1 C1 C2 -170.38(18) . . . . ?
Ni2 N1 C5 C4 169.41(19) . . . . ?
Ni2 N4 C26 C27 -129.2(2) . . . . ?
Ni2 N4 C26 C25 48.8(3) . . . . ?
Ni2 N4 C30 O2 -168.85(18) . . . . ?
Ni2 N4 C30 C31 11.7(3) . . . . ?
Ni1 P1 C13 C18 136.6(2) . . . . ?
Ni1 P1 C13 C14 -49.4(3) . . . . ?
Ni1 P1 C8 C7 -41.9(2) . . . . ?
Ni1 P1 C8 C9 134.9(2) . . . . ?
Ni1 P1 C19 C20 134.4(2) . . . . ?
Ni1 P1 C19 C24 -46.7(2) . . . . ?
Ni1 N2 C6 O1 -165.43(17) . . . . ?
Ni1 N2 C6 C7 14.7(3) . . . . ?
Ni1 N2 C2 C1 51.6(3) . . . . ?
Ni1 N2 C2 C3 -128.3(2) . . . . ?
Ni1 N3 C25 C26 -167.16(18) . . . . ?
Ni1 N3 C25 C1 7.9(3) . . . . ?
Ni1 N3 C29 C28 165.8(2) . . . . ?
P1 Ni1 N2 C6 -57.0(2) . . . . ?
P1 Ni1 N2 C2 126.97(14) . . . . ?
P1 C13 C18 C17 172.7(2) . . . . ?
P1 C13 C14 C15 -172.2(2) . . . . ?
P1 C8 C9 C10 -173.5(2) . . . . ?
P1 C19 C20 C21 177.7(2) . . . . ?
P1 C19 C24 C23 -178.0(2) . . . . ?
P2 Ni2 N4 C26 121.85(16) . . . . ?
P2 Ni2 N4 C30 -57.0(2) . . . . ?
P2 C43 C48 C47 176.6(2) . . . . ?
P2 C43 C44 C45 -176.7(2) . . . . ?
P2 C37 C38 C39 179.1(2) . . . . ?
P2 C37 C42 C41 -177.71(19) . . . . ?
O2 C30 C31 C32 29.3(3) . . . . ?
O2 C30 C31 C36 -144.1(2) . . . . ?
O1 C6 C7 C8 -148.1(2) . . . . ?
O1 C6 C7 C12 27.2(3) . . . . ?
N1 Ni2 N4 C26 -62.85(16) . . . . ?
N1 Ni2 N4 C30 118.2(2) . . . . ?
N1 C1 C25 N3 145.8(2) . . . . ?
N1 C1 C25 C26 -39.1(3) . . . . ?
N1 C1 C2 N2 -178.1(2) . . . . ?
N1 C1 C2 C3 1.9(4) . . . . ?
N1 C5 C4 C3 0.7(4) . . . . ?
N4 C26 C27 C28 174.7(2) . . . . ?
N4 C26 C25 N3 -175.3(2) . . . . ?
N4 C26 C25 C1 9.8(4) . . . . ?
N4 C30 C31 C32 -151.3(2) . . . . ?
N4 C30 C31 C36 35.4(3) . . . . ?
N2 C6 C7 C8 31.8(3) . . . . ?
N2 C6 C7 C12 -152.9(2) . . . . ?
N2 C2 C3 C4 178.3(2) . . . . ?
N3 Ni1 N2 C6 113.6(2) . . . . ?
N3 Ni1 N2 C2 -62.47(15) . . . . ?
C6 N2 C2 C1 -125.1(2) . . . . ?
C6 N2 C2 C3 55.0(3) . . . . ?
C6 C7 C8 P1 -10.0(3) . . . . ?
C6 C7 C8 C9 173.1(2) . . . . ?
C6 C7 C12 C11 -176.6(2) . . . . ?
C26 N4 C30 O2 12.3(3) . . . . ?
C26 N4 C30 C31 -167.1(2) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C27 C26 C25 N3 2.8(4) . . . . ?
C27 C26 C25 C1 -172.1(2) . . . . ?
C27 C28 C29 N3 1.3(4) . . . . ?
C30 N4 C26 C27 49.9(3) . . . . ?
C30 N4 C26 C25 -132.1(2) . . . . ?
C30 C31 C32 C33 -174.7(2) . . . . ?
C30 C31 C36 P2 -10.8(3) . . . . ?
C30 C31 C36 C35 173.2(2) . . . . ?
C7 C8 C9 C10 3.2(4) . . . . ?
C7 C12 C11 C10 3.2(4) . . . . ?
C1 N1 C5 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C25 N3 C29 C28 -1.9(4) . . . . ?
C25 C26 C27 C28 -3.4(4) . . . . ?
C25 C1 C2 N2 6.5(3) . . . . ?
C25 C1 C2 C3 -173.6(2) . . . . ?
C29 N3 C25 C26 -0.2(4) . . . . ?
C29 N3 C25 C1 174.8(2) . . . . ?
C2 N2 C6 O1 10.5(3) . . . . ?
C2 N2 C6 C7 -169.44(19) . . . . ?
C2 C1 C25 N3 -38.6(3) . . . . ?
C2 C1 C25 C26 136.5(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C13 P1 C8 C7 -171.44(19) . . . . ?
C13 P1 C8 C9 5.3(2) . . . . ?
C13 P1 C19 C20 -88.2(2) . . . . ?
C13 P1 C19 C24 90.7(2) . . . . ?
C13 C18 C17 C16 -0.4(5) . . . . ?
C43 P2 C37 C38 72.2(2) . . . . ?
C43 P2 C37 C42 -108.8(2) . . . . ?
C43 P2 C36 C31 -175.36(18) . . . . ?
C43 P2 C36 C35 0.4(2) . . . . ?
C43 C48 C47 C46 0.2(4) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C5 N1 C1 C25 174.8(2) . . . . ?
C5 N1 C1 C2 -0.8(3) . . . . ?
C48 C43 C44 C45 0.5(4) . . . . ?
C48 C47 C46 C45 0.1(4) . . . . ?
C37 P2 C43 C48 6.3(2) . . . . ?
C37 P2 C43 C44 -176.6(2) . . . . ?
C37 P2 C36 C31 72.9(2) . . . . ?
C37 P2 C36 C35 -111.3(2) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C37 C42 C41 C40 -1.7(4) . . . . ?
C8 P1 C13 C18 -107.5(2) . . . . ?
C8 P1 C13 C14 66.6(2) . . . . ?
C8 P1 C19 C20 21.3(2) . . . . ?
C8 P1 C19 C24 -159.8(2) . . . . ?
C8 C7 C12 C11 -1.1(4) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C38 C37 C42 C41 1.3(4) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C12 C7 C8 P1 174.81(18) . . . . ?
C12 C7 C8 C9 -2.0(4) . . . . ?
C12 C11 C10 C9 -2.1(4) . . . . ?
C32 C31 C36 P2 175.90(18) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C36 P2 C43 C48 -107.3(2) . . . . ?
C36 P2 C43 C44 69.7(2) . . . . ?
C36 P2 C37 C38 -175.9(2) . . . . ?
C36 P2 C37 C42 3.1(2) . . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
C36 C35 C34 C33 -0.1(4) . . . . ?
C44 C43 C48 C47 -0.5(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C18 C13 C14 C15 2.0(4) . . . . ?
C42 C37 C38 C39 0.1(4) . . . . ?
C42 C41 C40 C39 0.7(4) . . . . ?
C19 P1 C13 C18 4.9(3) . . . . ?
C19 P1 C13 C14 178.9(2) . . . . ?
C19 P1 C8 C7 77.8(2) . . . . ?
C19 P1 C8 C9 -105.5(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C24 C23 C22 0.1(5) . . . . ?
C34 C35 C36 P2 -175.1(2) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C34 C33 C32 C31 1.7(4) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C14 C13 C18 C17 -1.3(4) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C16 C15 C14 C13 -1.0(4) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
C24 C19 C20 C21 -1.2(4) . . . . ?
C23 C22 C21 C20 0.7(5) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
