# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_comp_2
_database_code_depnum_ccdc_archive 'CCDC 2221869'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Cl2 Cu2 N8 P2'
_chemical_formula_sum            'C50 H38 Cl2 Cu2 N8 P2'
_chemical_formula_weight         1010.80
_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'
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'
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                   9.6601(3)
_cell_length_b                   13.6102(5)
_cell_length_c                   17.3381(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.065(3)
_cell_angle_gamma                90
_cell_volume                     2266.78(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6350
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.5390
_cell_measurement_theta_min      1.8920
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38793
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.598
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -98.56 117.44   0.50    5.00  77.88 -12.98  31.50    --   432
  2  ω   -108.63  15.87   0.50    5.00    --  -12.98 -59.25  20.08  249
  3  φ     40.08 224.08   0.50    5.00  16.12 -12.98 -59.25    --   368
  4  φ   -153.73  30.27   0.50    5.00   9.41 -12.98 -31.50    --   368
  5  ω   -108.63  15.87   0.50    5.00    --  -12.98 -59.25  71.08  249
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                5139
_reflns_number_total             8226
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.039
_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)+(0.0363P)²+1.2819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1097
_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:
 C15(H15), C21(H21), C25(H25), C4(H4), C13(H13), C9(H9), C1(H1), C2(H2),
 C24(H24), C3(H3), C16(H16), C22(H22), C12(H12), C23(H23), C10(H10), C19(H19),
 C11(H11), C18(H18), C17(H17)
;
_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
Cu1 Cu 0.50791(3) 0.57453(2) 0.56807(2) 0.02258(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64532(5) 0.43924(4) 0.55349(3) 0.02088(11) Uani 1 1 d . . . . .
P1 P 0.39972(5) 0.63693(4) 0.66068(3) 0.01802(12) Uani 1 1 d . . . . .
N4 N 0.27185(18) 0.82815(13) 0.63893(10) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.3935(2) 0.90486(13) 0.56160(11) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.62454(18) 0.69675(13) 0.53815(10) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.2843(2) 0.91343(13) 0.59969(11) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.4516(2) 0.81427(15) 0.57485(12) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.3736(2) 0.76268(15) 0.62482(12) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.5787(2) 0.79017(16) 0.53789(12) 0.0214(4) Uani 1 1 d . . . . .
C20 C 0.2268(2) 0.59255(15) 0.67759(12) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.5383(2) 0.74489(17) 0.78617(13) 0.0244(5) Uani 1 1 d . . . . .
H15 H 0.513760 0.802894 0.757442 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4941(2) 0.65383(16) 0.75660(12) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.1583(2) 0.81970(15) 0.68643(13) 0.0216(4) Uani 1 1 d . . . . .
C21 C 0.1435(2) 0.55519(16) 0.61342(13) 0.0236(5) Uani 1 1 d . . . . .
H21 H 0.177228 0.554546 0.563911 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1769(2) 0.59073(16) 0.75040(13) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.233548 0.614278 0.794678 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6488(2) 0.86629(17) 0.50374(14) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.614985 0.931794 0.504283 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1808(2) 0.84077(16) 0.76479(13) 0.0245(5) Uani 1 1 d . . . . .
H13 H 0.270845 0.858416 0.788041 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0283(2) 0.79425(18) 0.65095(14) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.015002 0.780900 0.596889 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7413(2) 0.67799(17) 0.50473(13) 0.0266(5) Uani 1 1 d . . . . .
H1 H 0.774835 0.612338 0.505193 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8150(2) 0.74948(18) 0.46976(13) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.896681 0.733052 0.446489 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0439(2) 0.55431(18) 0.75807(15) 0.0311(5) Uani 1 1 d . . . . .
H24 H 0.009795 0.553724 0.807495 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7679(2) 0.84467(18) 0.46931(13) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.816515 0.895125 0.445589 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6181(2) 0.7514(2) 0.85754(14) 0.0303(5) Uani 1 1 d . . . . .
H16 H 0.648439 0.813945 0.876991 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0117(2) 0.51910(18) 0.62180(14) 0.0300(5) Uani 1 1 d . . . . .
H22 H -0.044561 0.494189 0.577909 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0687(2) 0.83556(18) 0.80877(14) 0.0310(5) Uani 1 1 d . . . . .
H12 H 0.081594 0.850286 0.862615 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0384(2) 0.51910(18) 0.69385(15) 0.0329(5) Uani 1 1 d . . . . .
H23 H -0.129183 0.494934 0.699114 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0825(2) 0.78853(19) 0.69577(16) 0.0352(6) Uani 1 1 d . . . . .
H10 H -0.172443 0.770624 0.672496 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5302(3) 0.56987(19) 0.80034(15) 0.0366(6) Uani 1 1 d . . . . .
H19 H 0.500634 0.507119 0.781071 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0618(3) 0.80889(19) 0.77414(16) 0.0359(6) Uani 1 1 d . . . . .
H11 H -0.137732 0.804600 0.804632 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6089(3) 0.5774(2) 0.87165(17) 0.0470(7) Uani 1 1 d . . . . .
H18 H 0.632303 0.519792 0.901139 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6536(3) 0.6684(2) 0.90028(15) 0.0394(6) Uani 1 1 d . . . . .
H17 H 0.708304 0.673360 0.948989 0.047 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
Cu1 Cl1 2.4513(6) 3_666 ?
Cu1 Cl1 2.2993(6) . ?
Cu1 P1 2.1786(6) . ?
Cu1 N1 2.1046(18) . ?
P1 C7 1.829(2) . ?
P1 C20 1.829(2) . ?
P1 C14 1.825(2) . ?
N4 N3 1.357(2) . ?
N4 C7 1.368(3) . ?
N4 C8 1.444(3) . ?
N2 N3 1.308(3) . ?
N2 C6 1.364(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.346(3) . ?
C6 C7 1.396(3) . ?
C6 C5 1.480(3) . ?
C5 C4 1.403(3) . ?
C20 C21 1.398(3) . ?
C20 C25 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(3) . ?
C15 C16 1.390(3) . ?
C14 C19 1.395(3) . ?
C8 C13 1.383(3) . ?
C8 C9 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(4) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C23 H23 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(4) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(4) . ?
C17 H17 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
Cl1 Cu1 Cl1 98.474(18) . 3_666 ?
P1 Cu1 Cl1 136.11(2) . . ?
P1 Cu1 Cl1 111.74(2) . 3_666 ?
N1 Cu1 Cl1 97.98(5) . 3_666 ?
N1 Cu1 Cl1 105.99(5) . . ?
N1 Cu1 P1 100.64(5) . . ?
Cu1 Cl1 Cu1 81.525(18) . 3_666 ?
C7 P1 Cu1 100.01(7) . . ?
C20 P1 Cu1 120.45(7) . . ?
C20 P1 C7 105.55(9) . . ?
C14 P1 Cu1 119.25(7) . . ?
C14 P1 C7 103.27(9) . . ?
C14 P1 C20 105.80(10) . . ?
N3 N4 C7 111.35(17) . . ?
N3 N4 C8 117.83(17) . . ?
C7 N4 C8 130.82(18) . . ?
N3 N2 C6 109.58(18) . . ?
C5 N1 Cu1 124.24(14) . . ?
C1 N1 Cu1 116.81(15) . . ?
C1 N1 C5 117.92(19) . . ?
N2 N3 N4 107.20(17) . . ?
N2 C6 C7 108.65(18) . . ?
N2 C6 C5 118.20(19) . . ?
C7 C6 C5 133.13(19) . . ?
N4 C7 P1 128.64(16) . . ?
N4 C7 C6 103.21(18) . . ?
C6 C7 P1 128.14(16) . . ?
N1 C5 C6 119.71(18) . . ?
N1 C5 C4 121.7(2) . . ?
C4 C5 C6 118.6(2) . . ?
C21 C20 P1 116.84(16) . . ?
C25 C20 P1 123.94(17) . . ?
C25 C20 C21 119.18(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C15 C14 P1 123.54(17) . . ?
C15 C14 C19 118.7(2) . . ?
C19 C14 P1 117.67(17) . . ?
C13 C8 N4 119.56(19) . . ?
C9 C8 N4 118.4(2) . . ?
C9 C8 C13 122.0(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C8 C13 H13 120.7 . . ?
C8 C13 C12 118.5(2) . . ?
C12 C13 H13 120.7 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?

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
Cu1 P1 C7 N4 153.27(18) . . . . ?
Cu1 P1 C7 C6 -25.2(2) . . . . ?
Cu1 P1 C20 C21 -28.46(19) . . . . ?
Cu1 P1 C20 C25 149.07(16) . . . . ?
Cu1 P1 C14 C15 105.68(18) . . . . ?
Cu1 P1 C14 C19 -70.5(2) . . . . ?
Cu1 N1 C5 C6 12.7(3) . . . . ?
Cu1 N1 C5 C4 -167.70(16) . . . . ?
Cu1 N1 C1 C2 168.27(18) . . . . ?
P1 C20 C21 C22 179.23(17) . . . . ?
P1 C20 C25 C24 -179.16(17) . . . . ?
P1 C14 C19 C18 176.2(2) . . . . ?
N4 C8 C13 C12 177.7(2) . . . . ?
N4 C8 C9 C10 -178.3(2) . . . . ?
N2 C6 C7 P1 178.30(15) . . . . ?
N2 C6 C7 N4 -0.5(2) . . . . ?
N2 C6 C5 N1 -168.24(19) . . . . ?
N2 C6 C5 C4 12.2(3) . . . . ?
N1 C5 C4 C3 0.2(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N3 N4 C7 P1 -177.83(15) . . . . ?
N3 N4 C7 C6 0.9(2) . . . . ?
N3 N4 C8 C13 -95.3(2) . . . . ?
N3 N4 C8 C9 82.2(3) . . . . ?
N3 N2 C6 C7 -0.2(2) . . . . ?
N3 N2 C6 C5 -178.99(18) . . . . ?
C6 N2 N3 N4 0.7(2) . . . . ?
C6 C5 C4 C3 179.8(2) . . . . ?
C7 P1 C20 C21 83.43(18) . . . . ?
C7 P1 C20 C25 -99.04(19) . . . . ?
C7 P1 C14 C15 -4.0(2) . . . . ?
C7 P1 C14 C19 179.79(19) . . . . ?
C7 N4 N3 N2 -1.1(2) . . . . ?
C7 N4 C8 C13 85.4(3) . . . . ?
C7 N4 C8 C9 -97.1(3) . . . . ?
C7 C6 C5 N1 13.3(4) . . . . ?
C7 C6 C5 C4 -166.3(2) . . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
C5 C6 C7 P1 -3.1(4) . . . . ?
C5 C6 C7 N4 178.1(2) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C20 P1 C7 N4 27.6(2) . . . . ?
C20 P1 C7 C6 -150.87(19) . . . . ?
C20 P1 C14 C15 -114.66(19) . . . . ?
C20 P1 C14 C19 69.1(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C20 C25 C24 C23 0.6(4) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C14 P1 C7 N4 -83.3(2) . . . . ?
C14 P1 C7 C6 98.3(2) . . . . ?
C14 P1 C20 C21 -167.52(17) . . . . ?
C14 P1 C20 C25 10.0(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C14 C19 C18 C17 -0.5(5) . . . . ?
C8 N4 N3 N2 179.51(18) . . . . ?
C8 N4 C7 P1 1.5(3) . . . . ?
C8 N4 C7 C6 -179.7(2) . . . . ?
C8 C13 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C21 C20 C25 C24 -1.7(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C25 C20 C21 C22 1.6(3) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C13 C12 C11 C10 -0.8(4) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C1 N1 C5 C6 -179.24(19) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C16 C15 C14 P1 -175.49(16) . . . . ?
C16 C15 C14 C19 0.7(3) . . . . ?
C19 C18 C17 C16 0.6(4) . . . . ?

_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_comp_4
_database_code_depnum_ccdc_archive 'CCDC 2221871'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Cu2 I2 N8 P2'
_chemical_formula_sum            'C50 H38 Cu2 I2 N8 P2'
_chemical_formula_weight         1193.70
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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      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                   10.1156(2)
_cell_length_b                   10.2713(2)
_cell_length_c                   13.6838(3)
_cell_angle_alpha                106.577(2)
_cell_angle_beta                 91.571(2)
_cell_angle_gamma                118.819(2)
_cell_volume                     1170.63(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24253
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2880
_cell_measurement_theta_min      2.3290
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36429
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.819
_diffrn_reflns_theta_min         1.584
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    -10.27 349.13   0.60    2.00  77.88 -12.98  31.50    --   599
  3  ω    -68.96   0.04   0.60    2.00    --  -19.47  94.56 -34.84  115
  4  ω    -65.46  -0.06   0.60    2.00    --  -15.96  94.56 145.16  109
  5  ω   -108.63  15.57   0.60    2.00    --  -12.98 -59.25 173.08  207
  6  φ   -350.03   9.37   0.60    2.00   9.41 -12.98 -31.50    --   599
  7  ω    -65.46  -0.06   0.60    2.00    --  -15.96  94.56   1.16  109
  8  ω   -108.63  15.57   0.60    2.00    --  -12.98 -59.25 -33.92  207
  9  φ   -340.22  19.18   0.60    2.00  16.12 -12.98 -59.25    --   599
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                7107
_reflns_number_total             8690
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.035
_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)+(0.0349P)²+0.7933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0766
_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:
 C25(H25), C4(H4), C23(H23), C24(H24), C21(H21), C22(H22), C13(H13), C3(H3),
 C1(H1), C2(H2), C12(H12), C15(H15), C9(H9), C19(H19), C17(H17), C11(H11),
 C10(H10), C18(H18), C16(H16)
;
_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
I1 I 0.73034(2) 0.14059(2) 0.46119(2) 0.02236(4) Uani 1 1 d . . . . .
Cu1 Cu 0.55603(3) 0.10603(3) 0.59716(2) 0.01971(6) Uani 1 1 d . . . . .
P1 P 0.54901(6) 0.31428(6) 0.69618(4) 0.01643(9) Uani 1 1 d . . . . .
N4 N 0.37828(18) 0.26822(19) 0.86266(12) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.4212(2) 0.1096(2) 0.91304(13) 0.0227(3) Uani 1 1 d . . . . .
N3 N 0.3435(2) 0.1820(2) 0.92726(13) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.63883(19) 0.05533(19) 0.71466(13) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.5050(2) 0.1454(2) 0.83809(14) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.4791(2) 0.2481(2) 0.80405(14) 0.0173(3) Uani 1 1 d . . . . .
C20 C 0.7319(2) 0.4974(2) 0.75515(15) 0.0192(3) Uani 1 1 d . . . . .
C25 C 0.7788(2) 0.5888(2) 0.86005(16) 0.0238(4) Uani 1 1 d . . . . .
H25 H 0.714247 0.555524 0.907627 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6004(2) 0.0729(2) 0.80901(15) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.4206(2) 0.3715(2) 0.65170(15) 0.0216(4) Uani 1 1 d . . . . .
C4 C 0.6442(2) 0.0199(3) 0.88034(17) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.616641 0.034662 0.946760 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0159(3) 0.7785(3) 0.8269(2) 0.0330(5) Uani 1 1 d . . . . .
H23 H 1.111699 0.875181 0.851307 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2991(2) 0.3532(2) 0.86393(15) 0.0215(4) Uani 1 1 d . . . . .
C24 C 0.9208(3) 0.7293(3) 0.89544(18) 0.0294(4) Uani 1 1 d . . . . .
H24 H 0.952378 0.791736 0.967164 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8309(3) 0.5465(3) 0.68701(18) 0.0288(4) Uani 1 1 d . . . . .
H21 H 0.801655 0.483225 0.615544 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9712(3) 0.6868(3) 0.7231(2) 0.0365(5) Uani 1 1 d . . . . .
H22 H 1.036971 0.720008 0.676064 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3802(3) 0.5138(3) 0.88109(17) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.489203 0.569904 0.890321 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7277(3) -0.0540(3) 0.85319(19) 0.0293(4) Uani 1 1 d . . . . .
H3 H 0.757709 -0.091523 0.900402 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7212(3) -0.0162(3) 0.68965(17) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.749007 -0.028589 0.623294 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7673(3) -0.0725(3) 0.75633(18) 0.0281(4) Uani 1 1 d . . . . .
H2 H 0.824844 -0.122930 0.735853 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2986(3) 0.5910(3) 0.8845(2) 0.0344(5) Uani 1 1 d . . . . .
H12 H 0.352158 0.701030 0.895242 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4735(3) 0.5216(3) 0.6468(2) 0.0340(5) Uani 1 1 d . . . . .
H15 H 0.579922 0.599017 0.668389 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1408(3) 0.2698(3) 0.85108(19) 0.0306(5) Uani 1 1 d . . . . .
H9 H 0.086947 0.159428 0.838934 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2650(3) 0.2577(3) 0.61666(19) 0.0317(5) Uani 1 1 d . . . . .
H19 H 0.228415 0.153516 0.616860 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2165(3) 0.4472(4) 0.5790(2) 0.0425(6) Uani 1 1 d . . . . .
H17 H 0.146282 0.473640 0.555721 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1398(3) 0.5091(3) 0.8723(2) 0.0393(6) Uani 1 1 d . . . . .
H11 H 0.084972 0.563154 0.875218 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0613(3) 0.3496(3) 0.8561(2) 0.0394(6) Uani 1 1 d . . . . .
H10 H -0.047561 0.293823 0.848380 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1635(3) 0.2967(4) 0.5815(2) 0.0412(6) Uani 1 1 d . . . . .
H18 H 0.057094 0.219500 0.558903 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3704(3) 0.5584(3) 0.6103(2) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.406911 0.661050 0.607036 0.053 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
I1 Cu1 2.5789(3) . ?
I1 Cu1 2.6628(3) 2_656 ?
Cu1 Cu1 2.6924(5) 2_656 ?
Cu1 P1 2.2168(5) . ?
Cu1 N1 2.0934(16) . ?
P1 C7 1.8184(19) . ?
P1 C20 1.819(2) . ?
P1 C14 1.817(2) . ?
N4 N3 1.361(2) . ?
N4 C7 1.370(2) . ?
N4 C8 1.439(2) . ?
N2 N3 1.303(2) . ?
N2 C6 1.367(2) . ?
N1 C5 1.347(3) . ?
N1 C1 1.346(3) . ?
C6 C7 1.393(2) . ?
C6 C5 1.479(3) . ?
C20 C25 1.390(3) . ?
C20 C21 1.400(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(3) . ?
C5 C4 1.399(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C23 C22 1.379(4) . ?
C8 C13 1.383(3) . ?
C8 C9 1.380(3) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C17 C16 1.372(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 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
Cu1 I1 Cu1 61.792(9) . 2_656 ?
I1 Cu1 I1 118.208(9) . 2_656 ?
I1 Cu1 Cu1 57.572(9) 2_656 2_656 ?
I1 Cu1 Cu1 60.636(9) . 2_656 ?
P1 Cu1 I1 118.910(16) . . ?
P1 Cu1 I1 107.977(16) . 2_656 ?
P1 Cu1 Cu1 140.200(19) . 2_656 ?
N1 Cu1 I1 99.35(5) . 2_656 ?
N1 Cu1 I1 110.32(5) . . ?
N1 Cu1 Cu1 119.56(5) . 2_656 ?
N1 Cu1 P1 98.48(5) . . ?
C7 P1 Cu1 99.92(6) . . ?
C7 P1 C20 104.77(9) . . ?
C20 P1 Cu1 117.38(6) . . ?
C14 P1 Cu1 121.03(7) . . ?
C14 P1 C7 106.33(9) . . ?
C14 P1 C20 105.53(9) . . ?
N3 N4 C7 110.99(16) . . ?
N3 N4 C8 116.23(15) . . ?
C7 N4 C8 132.67(16) . . ?
N3 N2 C6 109.26(16) . . ?
N2 N3 N4 107.59(15) . . ?
C5 N1 Cu1 124.14(13) . . ?
C1 N1 Cu1 117.31(14) . . ?
C1 N1 C5 118.10(17) . . ?
N2 C6 C7 108.97(17) . . ?
N2 C6 C5 117.92(16) . . ?
C7 C6 C5 133.11(17) . . ?
N4 C7 P1 130.75(14) . . ?
N4 C7 C6 103.17(16) . . ?
C6 C7 P1 125.69(14) . . ?
C25 C20 P1 125.40(15) . . ?
C25 C20 C21 118.98(19) . . ?
C21 C20 P1 115.62(15) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
N1 C5 C6 119.83(16) . . ?
N1 C5 C4 121.85(18) . . ?
C4 C5 C6 118.29(18) . . ?
C15 C14 P1 122.36(17) . . ?
C15 C14 C19 119.3(2) . . ?
C19 C14 P1 118.23(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C13 C8 N4 120.73(18) . . ?
C9 C8 N4 117.60(18) . . ?
C9 C8 C13 121.6(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C8 C13 H13 120.8 . . ?
C8 C13 C12 118.5(2) . . ?
C12 C13 H13 120.8 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 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
Cu1 P1 C7 N4 -142.02(17) . . . . ?
Cu1 P1 C7 C6 29.63(17) . . . . ?
Cu1 P1 C20 C25 -128.49(16) . . . . ?
Cu1 P1 C20 C21 51.34(17) . . . . ?
Cu1 P1 C14 C15 -123.92(18) . . . . ?
Cu1 P1 C14 C19 52.88(19) . . . . ?
Cu1 N1 C5 C6 -5.7(2) . . . . ?
Cu1 N1 C5 C4 172.28(15) . . . . ?
Cu1 N1 C1 C2 -172.31(17) . . . . ?
P1 C20 C25 C24 -178.41(16) . . . . ?
P1 C20 C21 C22 178.02(18) . . . . ?
P1 C14 C15 C16 178.8(2) . . . . ?
P1 C14 C19 C18 -179.6(2) . . . . ?
N4 C8 C13 C12 -178.2(2) . . . . ?
N4 C8 C9 C10 177.4(2) . . . . ?
N2 C6 C7 P1 -173.48(14) . . . . ?
N2 C6 C7 N4 0.0(2) . . . . ?
N2 C6 C5 N1 155.89(18) . . . . ?
N2 C6 C5 C4 -22.2(3) . . . . ?
N3 N4 C7 P1 172.34(14) . . . . ?
N3 N4 C7 C6 -0.7(2) . . . . ?
N3 N4 C8 C13 126.4(2) . . . . ?
N3 N4 C8 C9 -51.4(2) . . . . ?
N3 N2 C6 C7 0.7(2) . . . . ?
N3 N2 C6 C5 -179.16(16) . . . . ?
N1 C5 C4 C3 -0.7(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C6 N2 N3 N4 -1.1(2) . . . . ?
C6 C5 C4 C3 177.34(19) . . . . ?
C7 P1 C20 C25 -18.8(2) . . . . ?
C7 P1 C20 C21 161.05(16) . . . . ?
C7 P1 C14 C15 123.40(19) . . . . ?
C7 P1 C14 C19 -59.81(19) . . . . ?
C7 N4 N3 N2 1.1(2) . . . . ?
C7 N4 C8 C13 -57.8(3) . . . . ?
C7 N4 C8 C9 124.4(2) . . . . ?
C7 C6 C5 N1 -23.9(3) . . . . ?
C7 C6 C5 C4 158.0(2) . . . . ?
C20 P1 C7 N4 96.05(19) . . . . ?
C20 P1 C7 C6 -92.30(18) . . . . ?
C20 P1 C14 C15 12.5(2) . . . . ?
C20 P1 C14 C19 -170.73(17) . . . . ?
C20 C25 C24 C23 -0.2(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C25 C20 C21 C22 -2.1(3) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
C5 C6 C7 P1 6.3(3) . . . . ?
C5 C6 C7 N4 179.83(19) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C14 P1 C7 N4 -15.4(2) . . . . ?
C14 P1 C7 C6 156.25(17) . . . . ?
C14 P1 C20 C25 93.24(19) . . . . ?
C14 P1 C20 C21 -86.93(17) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C19 C18 C17 1.3(4) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C8 N4 N3 N2 177.84(16) . . . . ?
C8 N4 C7 P1 -3.6(3) . . . . ?
C8 N4 C7 C6 -176.66(19) . . . . ?
C8 C13 C12 C11 0.9(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C24 C23 C22 C21 0.6(4) . . . . ?
C21 C20 C25 C24 1.8(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C13 C12 C11 C10 -0.4(4) . . . . ?
C1 N1 C5 C6 -177.70(18) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C12 C11 C10 C9 -0.5(4) . . . . ?
C15 C14 C19 C18 -2.7(4) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
C19 C14 C15 C16 2.1(4) . . . . ?
C18 C17 C16 C15 -1.5(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?

_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
- Detector area 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_comp_9
_database_code_depnum_ccdc_archive 'CCDC 2221875'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 Au Cl N4 P'
_chemical_formula_sum            'C25 H19 Au Cl N4 P'
_chemical_formula_weight         638.83
_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'
Au Au -2.0133 8.8022 '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'
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/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                   10.1388(5)
_cell_length_b                   9.0469(5)
_cell_length_c                   25.0966(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.230(6)
_cell_angle_gamma                90
_cell_volume                     2257.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.4700
_cell_measurement_theta_min      1.6560
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    6.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39621
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_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  φ   -110.01  34.49   0.50    5.00  13.01 -15.82 -31.50    --   289
  2  ω   -115.73  16.27   0.50    5.00    --  -15.82 -59.25  20.08  264
  3  φ     69.44 205.94   0.50    5.00  75.04 -15.82  31.50    --   273
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                3133
_reflns_number_total             3966
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0063P)²+6.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0615
_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:
 C15(H15), C11(H11), C25(H25), C2(H2), C3(H3), C24(H24), C21(H21), C4(H4),
 C1(H1), C18(H18), C16(H16), C23(H23), C12(H12), C19(H19), C9(H9), C22(H22),
 C10(H10), C13(H13), C17(H17)
;
_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
Au1 Au 0.72848(2) 0.49511(3) 0.63305(2) 0.02085(8) Uani 1 1 d . . . . .
P1 P 0.68832(14) 0.26346(17) 0.65647(6) 0.0192(3) Uani 1 1 d . . . . .
Cl1 Cl 0.76010(17) 0.72612(17) 0.60108(7) 0.0355(4) Uani 1 1 d . . . . .
N4 N 0.8957(4) 0.0456(5) 0.6874(2) 0.0239(12) Uani 1 1 d . . . . .
N2 N 0.9999(5) 0.0355(5) 0.6203(2) 0.0267(12) Uani 1 1 d . . . . .
N3 N 0.9996(4) -0.0176(6) 0.6688(2) 0.0304(13) Uani 1 1 d . . . . .
C6 C 0.8963(5) 0.1323(6) 0.6076(2) 0.0199(13) Uani 1 1 d . . . . .
N1 N 0.7606(5) 0.2933(6) 0.5441(2) 0.0292(13) Uani 1 1 d . . . . .
C15 C 0.7128(6) 0.3441(6) 0.7643(2) 0.0241(14) Uani 1 1 d . . . . .
H15 H 0.773259 0.416729 0.755937 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8506(6) -0.1221(8) 0.8390(3) 0.0364(17) Uani 1 1 d . . . . .
H11 H 0.841686 -0.160847 0.873279 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5395(6) 0.0403(6) 0.5952(2) 0.0247(14) Uani 1 1 d . . . . .
H25 H 0.609716 -0.024755 0.611169 0.030 Uiso 1 1 calc R U . . .
C2 C 0.8167(7) 0.3564(8) 0.4584(3) 0.0369(17) Uani 1 1 d . . . . .
H2 H 0.796031 0.409531 0.425184 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6531(5) 0.2450(6) 0.7244(2) 0.0184(12) Uani 1 1 d . . . . .
C5 C 0.8717(5) 0.2104(6) 0.5555(2) 0.0229(14) Uani 1 1 d . . . . .
C3 C 0.9309(7) 0.2670(8) 0.4703(3) 0.0401(18) Uani 1 1 d . . . . .
H3 H 0.988091 0.255615 0.444724 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8268(5) 0.1425(6) 0.6505(2) 0.0195(13) Uani 1 1 d . . . . .
C8 C 0.8749(5) -0.0063(7) 0.7399(2) 0.0242(14) Uani 1 1 d . . . . .
C24 C 0.4338(6) -0.0132(7) 0.5574(3) 0.0304(15) Uani 1 1 d . . . . .
H24 H 0.432375 -0.114243 0.547007 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4407(6) 0.2802(7) 0.5872(3) 0.0317(16) Uani 1 1 d . . . . .
H21 H 0.443240 0.381417 0.597426 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9594(6) 0.1953(7) 0.5198(3) 0.0337(16) Uani 1 1 d . . . . .
H4 H 1.038100 0.136478 0.529280 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7348(6) 0.3655(7) 0.4961(3) 0.0322(16) Uani 1 1 d . . . . .
H1 H 0.656459 0.425427 0.487993 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5452(6) 0.1852(7) 0.6103(2) 0.0228(13) Uani 1 1 d . . . . .
C18 C 0.5348(6) 0.1379(7) 0.7886(3) 0.0347(16) Uani 1 1 d . . . . .
H18 H 0.472636 0.066945 0.796820 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6852(6) 0.3378(7) 0.8160(3) 0.0295(15) Uani 1 1 d . . . . .
H16 H 0.729001 0.403086 0.843478 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3306(6) 0.0780(7) 0.5345(3) 0.0333(16) Uani 1 1 d . . . . .
H23 H 0.257244 0.040496 0.508624 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9245(6) 0.0050(8) 0.8364(3) 0.0353(16) Uani 1 1 d . . . . .
H12 H 0.966810 0.052590 0.869038 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5651(6) 0.1407(7) 0.7366(3) 0.0289(15) Uani 1 1 d . . . . .
H19 H 0.525250 0.070991 0.709978 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8008(7) -0.1347(7) 0.7418(3) 0.0359(17) Uani 1 1 d . . . . .
H9 H 0.758254 -0.182254 0.709188 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3338(6) 0.2264(8) 0.5496(3) 0.0392(18) Uani 1 1 d . . . . .
H22 H 0.262460 0.290501 0.533921 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7899(7) -0.1926(7) 0.7922(3) 0.0403(18) Uani 1 1 d . . . . .
H10 H 0.740521 -0.281005 0.794219 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9376(6) 0.0640(8) 0.7864(3) 0.0332(16) Uani 1 1 d . . . . .
H13 H 0.988796 0.151116 0.784542 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5924(6) 0.2346(7) 0.8274(3) 0.0306(15) Uani 1 1 d . . . . .
H17 H 0.569563 0.232152 0.862342 0.037 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
Au1 P1 2.2353(15) . ?
Au1 Cl1 2.2834(15) . ?
P1 C14 1.816(6) . ?
P1 C7 1.809(6) . ?
P1 C20 1.815(6) . ?
N4 N3 1.359(6) . ?
N4 C7 1.365(7) . ?
N4 C8 1.451(7) . ?
N2 N3 1.307(7) . ?
N2 C6 1.357(7) . ?
C6 C5 1.466(8) . ?
C6 C7 1.400(7) . ?
N1 C5 1.336(7) . ?
N1 C1 1.349(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(8) . ?
C15 C16 1.379(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(9) . ?
C11 C10 1.371(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(8) . ?
C25 C20 1.362(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(9) . ?
C2 C1 1.378(8) . ?
C14 C19 1.374(8) . ?
C5 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(9) . ?
C8 C9 1.389(9) . ?
C8 C13 1.371(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.368(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.400(8) . ?
C21 C22 1.380(8) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.397(8) . ?
C18 C17 1.354(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.393(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(9) . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.395(9) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C17 H17 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
P1 Au1 Cl1 174.68(6) . . ?
C14 P1 Au1 114.33(19) . . ?
C7 P1 Au1 111.18(18) . . ?
C7 P1 C14 108.7(3) . . ?
C7 P1 C20 104.4(3) . . ?
C20 P1 Au1 111.2(2) . . ?
C20 P1 C14 106.5(3) . . ?
N3 N4 C7 111.3(5) . . ?
N3 N4 C8 115.9(5) . . ?
C7 N4 C8 132.7(5) . . ?
N3 N2 C6 108.3(5) . . ?
N2 N3 N4 108.0(5) . . ?
N2 C6 C5 120.7(5) . . ?
N2 C6 C7 110.1(5) . . ?
C7 C6 C5 129.1(5) . . ?
C5 N1 C1 118.1(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.7(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(7) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.1(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(6) . . ?
C15 C14 P1 118.6(4) . . ?
C19 C14 P1 121.9(5) . . ?
C19 C14 C15 119.4(5) . . ?
N1 C5 C6 116.8(5) . . ?
N1 C5 C4 122.5(6) . . ?
C4 C5 C6 120.7(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
N4 C7 P1 129.4(4) . . ?
N4 C7 C6 102.2(5) . . ?
C6 C7 P1 128.2(4) . . ?
C9 C8 N4 118.4(6) . . ?
C13 C8 N4 119.8(6) . . ?
C13 C8 C9 121.5(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.4 . . ?
N1 C1 C2 123.0(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C25 C20 P1 122.5(5) . . ?
C25 C20 C21 119.2(6) . . ?
C21 C20 P1 118.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(6) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(6) . . ?
C17 C16 H16 120.4 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(6) . . ?
C13 C12 H12 119.7 . . ?
C14 C19 C18 119.4(6) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(6) . . ?
C10 C9 H9 120.5 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C13 C12 118.6(6) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C14 C15 -30.7(5) . . . . ?
Au1 P1 C14 C19 146.5(4) . . . . ?
Au1 P1 C7 N4 129.3(5) . . . . ?
Au1 P1 C7 C6 -46.0(6) . . . . ?
Au1 P1 C20 C25 143.8(5) . . . . ?
Au1 P1 C20 C21 -32.5(5) . . . . ?
P1 C14 C19 C18 -175.7(5) . . . . ?
N4 C8 C9 C10 174.5(5) . . . . ?
N4 C8 C13 C12 -175.0(5) . . . . ?
N2 C6 C5 N1 174.0(5) . . . . ?
N2 C6 C5 C4 -4.9(9) . . . . ?
N2 C6 C7 P1 175.7(4) . . . . ?
N2 C6 C7 N4 -0.6(6) . . . . ?
N3 N4 C7 P1 -175.7(4) . . . . ?
N3 N4 C7 C6 0.5(6) . . . . ?
N3 N4 C8 C9 -83.7(7) . . . . ?
N3 N4 C8 C13 90.7(6) . . . . ?
N3 N2 C6 C5 179.7(5) . . . . ?
N3 N2 C6 C7 0.5(7) . . . . ?
C6 N2 N3 N4 -0.2(6) . . . . ?
C6 C5 C4 C3 178.1(6) . . . . ?
N1 C5 C4 C3 -0.7(10) . . . . ?
C15 C14 C19 C18 1.5(9) . . . . ?
C15 C16 C17 C18 2.8(9) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C25 C24 C23 C22 0.6(10) . . . . ?
C2 C3 C4 C5 2.1(10) . . . . ?
C14 P1 C7 N4 2.6(6) . . . . ?
C14 P1 C7 C6 -172.7(5) . . . . ?
C14 P1 C20 C25 -91.0(5) . . . . ?
C14 P1 C20 C21 92.7(5) . . . . ?
C14 C15 C16 C17 -2.5(9) . . . . ?
C5 C6 C7 P1 -3.5(9) . . . . ?
C5 C6 C7 N4 -179.7(6) . . . . ?
C5 N1 C1 C2 0.7(10) . . . . ?
C3 C2 C1 N1 0.7(10) . . . . ?
C7 P1 C14 C15 94.1(5) . . . . ?
C7 P1 C14 C19 -88.7(5) . . . . ?
C7 P1 C20 C25 23.9(6) . . . . ?
C7 P1 C20 C21 -152.5(5) . . . . ?
C7 N4 N3 N2 -0.2(6) . . . . ?
C7 N4 C8 C9 92.6(8) . . . . ?
C7 N4 C8 C13 -93.0(8) . . . . ?
C7 C6 C5 N1 -6.9(9) . . . . ?
C7 C6 C5 C4 174.2(6) . . . . ?
C8 N4 N3 N2 176.8(5) . . . . ?
C8 N4 C7 P1 7.9(9) . . . . ?
C8 N4 C7 C6 -175.9(6) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C24 C25 C20 P1 -175.5(4) . . . . ?
C24 C25 C20 C21 0.8(9) . . . . ?
C24 C23 C22 C21 0.0(10) . . . . ?
C1 N1 C5 C6 -179.5(5) . . . . ?
C1 N1 C5 C4 -0.6(9) . . . . ?
C1 C2 C3 C4 -2.0(10) . . . . ?
C20 P1 C14 C15 -154.0(4) . . . . ?
C20 P1 C14 C19 23.2(5) . . . . ?
C20 P1 C7 N4 -110.7(5) . . . . ?
C20 P1 C7 C6 74.0(6) . . . . ?
C20 C25 C24 C23 -1.0(9) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C16 C15 C14 P1 177.6(4) . . . . ?
C16 C15 C14 C19 0.4(9) . . . . ?
C12 C11 C10 C9 -1.1(10) . . . . ?
C19 C18 C17 C16 -1.0(10) . . . . ?
C9 C8 C13 C12 -0.7(9) . . . . ?
C22 C21 C20 P1 176.3(5) . . . . ?
C22 C21 C20 C25 -0.2(9) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C13 C8 C9 C10 0.2(9) . . . . ?
C17 C18 C19 C14 -1.2(10) . . . . ?

_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_comp_8
_database_code_depnum_ccdc_archive 'CCDC 2221874'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Ag2 I2 N8 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H44 Ag2 I2 N10 P2'
_chemical_formula_weight         1364.47
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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      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                   10.22310(10)
_cell_length_b                   10.86800(10)
_cell_length_c                   13.3111(2)
_cell_angle_alpha                99.4390(10)
_cell_angle_beta                 112.0120(10)
_cell_angle_gamma                101.4420(10)
_cell_volume                     1296.81(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26826
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6250
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81315
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.818
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    -10.27 348.73   0.50    2.00  81.02  -9.84  31.50    --   718
  3  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56 145.16  131
  4  ω    -60.89   0.11   0.50    2.00    --  -14.77  94.56 -34.84  122
  5  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 -51.92  233
  6  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56  73.16  131
  7  φ   -349.73   9.27   0.50    2.00   6.61  -9.84 -31.50    --   718
  8  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56   1.16  131
  9  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 164.08  233
 10  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25  20.08  233
 11  φ   -339.92  19.08   0.50    2.00  15.81  -9.84 -59.25    --   718
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                8251
_reflns_number_total             10573
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         10573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.052
_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)+(0.0237P)²+0.5214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0629
_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
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C18(H18), C2(H2), C13(H13), C19(H19), C16(H16), C9(H9),
 C25(H25), C22(H22), C4(H4), C3(H3), C12(H12), C17(H17), C10(H10), C11(H11),
 C1(H1), C24(H24), C23(H23)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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
I1 I 0.53631(2) 0.71564(2) 0.96881(2) 0.02813(4) Uani 1 1 d . . . . .
Ag1 Ag 0.50718(2) 0.45652(2) 0.89328(2) 0.02627(4) Uani 1 1 d . . . . .
P1 P 0.61516(4) 0.34433(4) 0.78388(3) 0.01773(8) Uani 1 1 d . . . . .
N4 N 0.49543(15) 0.06646(13) 0.68880(11) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.36446(16) -0.02556(14) 0.62649(13) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.26147(16) 0.03366(15) 0.60914(12) 0.0276(3) Uani 1 1 d . . . . .
C20 C 0.63462(16) 0.39447(15) 0.66515(13) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.27504(15) 0.36589(14) 0.72503(11) 0.0223(3) Uani 1 1 d . . . . .
C21 C 0.6072(2) 0.30805(17) 0.56498(14) 0.0254(3) Uani 1 1 d . . . . .
H21 H 0.573201 0.217091 0.555211 0.031 Uiso 1 1 calc R U . . .
C15 C 0.88883(17) 0.29521(16) 0.81752(14) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.860687 0.284000 0.739264 0.027 Uiso 1 1 calc R U . . .
N5 N -0.0866(3) 0.2717(2) 0.29213(19) 0.0552(5) Uani 1 1 d . . . . .
C5 C 0.22519(17) 0.24773(16) 0.65189(13) 0.0209(3) Uani 1 1 d . . . . .
C18 C 0.97374(19) 0.33117(19) 1.04714(15) 0.0294(4) Uani 1 1 d . . . . .
H18 H 1.002956 0.343518 1.125609 0.035 Uiso 1 1 calc R U . . .
C6 C 0.32354(17) 0.16342(16) 0.66123(13) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.62534(18) 0.02227(16) 0.72483(14) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.03997(19) 0.40255(19) 0.63216(15) 0.0292(4) Uani 1 1 d . . . . .
H2 H -0.021087 0.458887 0.626978 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6793(2) 0.0025(2) 0.83115(16) 0.0321(4) Uani 1 1 d . . . . .
H13 H 0.634057 0.021293 0.880242 0.038 Uiso 1 1 calc R U . . .
C19 C 0.83552(18) 0.33834(18) 0.97940(14) 0.0250(3) Uani 1 1 d . . . . .
H19 H 0.770650 0.356595 1.011728 0.030 Uiso 1 1 calc R U . . .
C16 C 1.02691(18) 0.28813(18) 0.88571(15) 0.0273(3) Uani 1 1 d . . . . .
H16 H 1.092649 0.271011 0.853908 0.033 Uiso 1 1 calc R U . . .
C7 C 0.47625(16) 0.18680(15) 0.71340(12) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.6885(2) -0.00447(18) 0.65174(16) 0.0312(4) Uani 1 1 d . . . . .
H9 H 0.650124 0.009899 0.579112 0.037 Uiso 1 1 calc R U . . .
C25 C 0.68314(19) 0.52770(17) 0.67728(15) 0.0270(3) Uani 1 1 d . . . . .
H25 H 0.699886 0.587980 0.744235 0.032 Uiso 1 1 calc R U . . .
C14 C 0.79159(16) 0.31872(15) 0.86366(13) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.6290(2) 0.3537(2) 0.47935(15) 0.0315(4) Uani 1 1 d . . . . .
H22 H 0.609246 0.294338 0.411047 0.038 Uiso 1 1 calc R U . . .
C4 C 0.08148(18) 0.20254(19) 0.56767(15) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.047938 0.118729 0.517080 0.035 Uiso 1 1 calc R U . . .
C3 C -0.01150(19) 0.2811(2) 0.55870(15) 0.0321(4) Uani 1 1 d . . . . .
H3 H -0.109758 0.251477 0.502414 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8006(2) -0.0452(2) 0.8647(2) 0.0422(5) Uani 1 1 d . . . . .
H12 H 0.839727 -0.058487 0.937636 0.051 Uiso 1 1 calc R U . . .
C17 C 1.06899(18) 0.30602(18) 1.00027(15) 0.0280(4) Uani 1 1 d . . . . .
H17 H 1.163476 0.300994 1.046697 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8097(2) -0.0530(2) 0.68670(19) 0.0415(5) Uani 1 1 d . . . . .
H10 H 0.854906 -0.072164 0.637667 0.050 Uiso 1 1 calc R U . . .
C27 C -0.1738(3) 0.1800(2) 0.23032(19) 0.0410(5) Uani 1 1 d . . . . .
C11 C 0.8645(2) -0.0733(2) 0.7928(2) 0.0438(5) Uani 1 1 d . . . . .
H11 H 0.946880 -0.106867 0.816159 0.053 Uiso 1 1 calc R U . . .
C1 C 0.18321(18) 0.44050(18) 0.71392(14) 0.0266(3) Uani 1 1 d . . . . .
H1 H 0.218417 0.524140 0.765040 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7070(2) 0.5725(2) 0.59243(18) 0.0358(4) Uani 1 1 d . . . . .
H24 H 0.742447 0.663267 0.602084 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6795(2) 0.4859(2) 0.49391(17) 0.0345(4) Uani 1 1 d . . . . .
H23 H 0.695350 0.517229 0.435676 0.041 Uiso 1 1 calc R U . . .
C26 C -0.2803(3) 0.0581(2) 0.14966(19) 0.0487(6) Uani 1 1 d . . . . .
H26A H -0.281991 0.055175 0.075186 0.073 Uiso 1 1 calc R U . . .
H26B H -0.378504 0.054575 0.146068 0.073 Uiso 1 1 calc R U . . .
H26C H -0.250981 -0.016337 0.174169 0.073 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
I1 Ag1 2.74672(18) . ?
I1 Ag1 2.91151(19) 2_667 ?
Ag1 Ag1 2.9110(3) 2_667 ?
Ag1 P1 2.4459(4) . ?
Ag1 N1 2.4459(13) . ?
P1 C20 1.8192(16) . ?
P1 C7 1.8269(16) . ?
P1 C14 1.8217(15) . ?
N4 N3 1.3583(19) . ?
N4 C8 1.441(2) . ?
N4 C7 1.366(2) . ?
N3 N2 1.308(2) . ?
N2 C6 1.366(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.395(2) . ?
N1 C5 1.347(2) . ?
N1 C1 1.341(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C15 C14 1.392(2) . ?
N5 C27 1.137(3) . ?
C5 C6 1.475(2) . ?
C5 C4 1.398(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C17 1.385(3) . ?
C6 C7 1.399(2) . ?
C8 C13 1.384(2) . ?
C8 C9 1.379(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C2 C1 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.399(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.373(3) . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C27 C26 1.476(3) . ?
C11 H11 0.9500 . ?
C1 H1 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
Ag1 I1 Ag1 61.844(5) . 2_667 ?
I1 Ag1 I1 118.156(6) . 2_667 ?
I1 Ag1 Ag1 61.862(5) . 2_667 ?
Ag1 Ag1 I1 56.295(5) 2_667 2_667 ?
P1 Ag1 I1 103.504(11) . 2_667 ?
P1 Ag1 I1 131.977(11) . . ?
P1 Ag1 Ag1 149.840(12) . 2_667 ?
N1 Ag1 I1 107.38(3) . . ?
N1 Ag1 I1 100.62(3) . 2_667 ?
N1 Ag1 Ag1 117.79(3) . 2_667 ?
N1 Ag1 P1 85.86(3) . . ?
C20 P1 Ag1 122.06(5) . . ?
C20 P1 C7 101.15(7) . . ?
C20 P1 C14 104.56(7) . . ?
C7 P1 Ag1 102.06(5) . . ?
C14 P1 Ag1 116.27(5) . . ?
C14 P1 C7 109.16(7) . . ?
N3 N4 C8 117.15(13) . . ?
N3 N4 C7 111.29(13) . . ?
C7 N4 C8 131.33(13) . . ?
N2 N3 N4 107.22(13) . . ?
N3 N2 C6 109.68(13) . . ?
C21 C20 P1 123.94(13) . . ?
C21 C20 C25 118.74(16) . . ?
C25 C20 P1 117.30(13) . . ?
C5 N1 Ag1 127.98(11) . . ?
C1 N1 Ag1 113.60(11) . . ?
C1 N1 C5 118.01(14) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.58(17) . . ?
C22 C21 H21 119.7 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.10(15) . . ?
C14 C15 H15 120.0 . . ?
N1 C5 C6 119.46(13) . . ?
N1 C5 C4 121.43(15) . . ?
C4 C5 C6 119.11(15) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.97(16) . . ?
N2 C6 C5 118.11(14) . . ?
N2 C6 C7 108.34(14) . . ?
C7 C6 C5 133.54(15) . . ?
C13 C8 N4 118.40(15) . . ?
C9 C8 N4 119.66(15) . . ?
C9 C8 C13 121.88(16) . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C1 118.20(16) . . ?
C1 C2 H2 120.9 . . ?
C8 C13 H13 120.6 . . ?
C8 C13 C12 118.72(19) . . ?
C12 C13 H13 120.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C14 120.13(16) . . ?
C14 C19 H19 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.07(16) . . ?
C17 C16 H16 120.0 . . ?
N4 C7 P1 128.92(11) . . ?
N4 C7 C6 103.46(13) . . ?
C6 C7 P1 127.32(12) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.55(18) . . ?
C10 C9 H9 120.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.40(17) . . ?
C24 C25 H25 119.8 . . ?
C15 C14 P1 123.35(12) . . ?
C15 C14 C19 119.48(14) . . ?
C19 C14 P1 116.79(12) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.71(18) . . ?
C23 C22 H22 120.1 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.36(17) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 119.27(16) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C18 C17 C16 120.23(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
N5 C27 C26 176.7(3) . . ?
C12 C11 C10 120.49(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N1 C1 C2 123.71(17) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.17(18) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.38(18) . . ?
C24 C23 H23 119.8 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Ag1 P1 C20 C21 -139.10(12) . . . . ?
Ag1 P1 C20 C25 42.36(14) . . . . ?
Ag1 P1 C7 N4 -143.66(13) . . . . ?
Ag1 P1 C7 C6 43.74(15) . . . . ?
Ag1 P1 C14 C15 -159.20(12) . . . . ?
Ag1 P1 C14 C19 13.64(15) . . . . ?
Ag1 N1 C5 C6 -8.2(2) . . . . ?
Ag1 N1 C5 C4 171.26(13) . . . . ?
Ag1 N1 C1 C2 -172.80(15) . . . . ?
P1 C20 C21 C22 -177.95(13) . . . . ?
P1 C20 C25 C24 176.97(13) . . . . ?
N4 N3 N2 C6 -1.08(19) . . . . ?
N4 C8 C13 C12 177.34(18) . . . . ?
N4 C8 C9 C10 -176.95(17) . . . . ?
N3 N4 C8 C13 -95.96(19) . . . . ?
N3 N4 C8 C9 81.3(2) . . . . ?
N3 N4 C7 P1 -174.31(12) . . . . ?
N3 N4 C7 C6 -0.36(18) . . . . ?
N3 N2 C6 C5 -179.86(14) . . . . ?
N3 N2 C6 C7 0.9(2) . . . . ?
N2 C6 C7 P1 173.79(12) . . . . ?
N2 C6 C7 N4 -0.30(17) . . . . ?
C20 P1 C7 N4 89.80(15) . . . . ?
C20 P1 C7 C6 -82.80(15) . . . . ?
C20 P1 C14 C15 -21.49(16) . . . . ?
C20 P1 C14 C19 151.35(13) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C20 C25 C24 C23 1.6(3) . . . . ?
N1 C5 C6 N2 161.88(15) . . . . ?
N1 C5 C6 C7 -19.1(3) . . . . ?
N1 C5 C4 C3 0.4(3) . . . . ?
C21 C20 C25 C24 -1.7(2) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C5 N1 C1 C2 0.5(3) . . . . ?
C5 C6 C7 P1 -5.3(3) . . . . ?
C5 C6 C7 N4 -179.40(17) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C18 C19 C14 P1 -174.71(14) . . . . ?
C18 C19 C14 C15 -1.6(3) . . . . ?
C6 C5 C4 C3 179.81(17) . . . . ?
C8 N4 N3 N2 175.99(14) . . . . ?
C8 N4 C7 P1 11.5(3) . . . . ?
C8 N4 C7 C6 -174.53(16) . . . . ?
C8 C13 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C13 C12 C11 C10 0.7(4) . . . . ?
C19 C18 C17 C16 0.1(3) . . . . ?
C16 C15 C14 P1 174.25(13) . . . . ?
C16 C15 C14 C19 1.6(3) . . . . ?
C7 P1 C20 C21 -27.08(15) . . . . ?
C7 P1 C20 C25 154.37(13) . . . . ?
C7 P1 C14 C15 86.08(15) . . . . ?
C7 P1 C14 C19 -101.08(14) . . . . ?
C7 N4 N3 N2 0.91(19) . . . . ?
C7 N4 C8 C13 77.9(2) . . . . ?
C7 N4 C8 C9 -104.8(2) . . . . ?
C9 C8 C13 C12 0.2(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C25 C20 C21 C22 0.6(2) . . . . ?
C25 C24 C23 C22 -0.5(3) . . . . ?
C14 P1 C20 C21 86.30(15) . . . . ?
C14 P1 C20 C25 -92.25(13) . . . . ?
C14 P1 C7 N4 -20.06(16) . . . . ?
C14 P1 C7 C6 167.33(14) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C4 C5 C6 N2 -17.6(2) . . . . ?
C4 C5 C6 C7 161.48(18) . . . . ?
C3 C2 C1 N1 0.5(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C1 N1 C5 C6 179.63(15) . . . . ?
C1 N1 C5 C4 -0.9(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?

_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
- Detector area 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_comp_5
_database_code_depnum_ccdc_archive 'CCDC 2221872'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 Cu I N6 P'
_chemical_formula_sum            'C37 Cu I N6 P'
_chemical_formula_weight         749.84
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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/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                   12.6389(2)
_cell_length_b                   16.3194(2)
_cell_length_c                   15.3635(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7510(10)
_cell_angle_gamma                90
_cell_volume                     3167.39(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16579
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.9040
_cell_measurement_theta_min      1.8210
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92472
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.821
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   0.50    2.00  81.02  -9.84  31.50    --   720
  2  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56   1.16  131
  3  φ    -70.01 153.99   0.50    2.00   6.61  -9.84 -31.50    --   448
  4  ω    -51.04  -0.04   0.50    2.00    --   -4.92  94.56 -34.84  102
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                5049
_reflns_number_total             5574
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.066
_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)+(0.0975P)²+17.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
I1 I -0.02085(3) 0.42279(2) 0.80066(2) 0.02600(16) Uani 1 1 d . . . . .
Cu1 Cu 0.15568(5) 0.40492(4) 0.72245(4) 0.01463(18) Uani 1 1 d . . . . .
P1 P 0.29842(9) 0.45013(7) 0.79244(8) 0.0111(3) Uani 1 1 d . . . . .
N6 N 0.1287(3) 0.3059(3) 0.6414(3) 0.0159(9) Uani 1 1 d . . . . .
N4 N 0.3192(3) 0.4718(3) 0.9796(3) 0.0142(8) Uani 1 1 d . . . . .
N2 N 0.3335(3) 0.3490(3) 1.0305(3) 0.0167(9) Uani 1 1 d . . . . .
N3 N 0.3269(4) 0.4259(3) 1.0542(3) 0.0182(9) Uani 1 1 d . . . . .
N5 N 0.1488(3) 0.4659(3) 0.5990(3) 0.0152(9) Uani 1 1 d . . . . .
N1 N 0.3401(3) 0.2727(3) 0.8084(3) 0.0183(9) Uani 1 1 d . . . . .
C14 C 0.4262(4) 0.4311(3) 0.7457(3) 0.0130(10) Uani 1 1 d . . . . .
C6 C 0.3303(4) 0.3450(3) 0.9408(3) 0.0128(9) Uani 1 1 d . . . . .
C20 C 0.2869(4) 0.5619(3) 0.7864(3) 0.0126(10) Uani 1 1 d . . . . .
C8 C 0.3185(4) 0.5594(3) 0.9901(3) 0.0154(10) Uani 1 1 d . . . . .
C15 C 0.5221(4) 0.4313(3) 0.7932(3) 0.0150(10) Uani 1 1 d . . . . .
C13 C 0.4036(4) 0.6045(3) 0.9609(3) 0.0166(10) Uani 1 1 d . . . . .
C7 C 0.3211(4) 0.4238(3) 0.9074(3) 0.0116(10) Uani 1 1 d . . . . .
C5 C 0.3387(4) 0.2672(3) 0.8956(3) 0.0145(10) Uani 1 1 d . . . . .
C37 C 0.1179(4) 0.2271(3) 0.6628(3) 0.0187(11) Uani 1 1 d . . . . .
C31 C 0.1098(4) 0.3275(3) 0.5568(3) 0.0164(10) Uani 1 1 d . . . . .
C32 C 0.0785(4) 0.2707(3) 0.4918(3) 0.0181(11) Uani 1 1 d . . . . .
C25 C 0.3624(4) 0.6108(3) 0.7474(3) 0.0176(10) Uani 1 1 d . . . . .
C29 C 0.1077(4) 0.4374(3) 0.4467(3) 0.0182(11) Uani 1 1 d . . . . .
C30 C 0.1226(4) 0.4126(3) 0.5340(4) 0.0170(11) Uani 1 1 d . . . . .
C21 C 0.1909(4) 0.5972(3) 0.8108(3) 0.0162(10) Uani 1 1 d . . . . .
C18 C 0.5232(4) 0.4027(3) 0.6154(4) 0.0210(11) Uani 1 1 d . . . . .
C16 C 0.6171(4) 0.4171(3) 0.7530(4) 0.0189(11) Uani 1 1 d . . . . .
C17 C 0.6178(4) 0.4025(3) 0.6643(4) 0.0215(11) Uani 1 1 d . . . . .
C26 C 0.1623(4) 0.5449(3) 0.5791(3) 0.0181(11) Uani 1 1 d . . . . .
C19 C 0.4278(4) 0.4166(3) 0.6557(4) 0.0189(11) Uani 1 1 d . . . . .
C34 C 0.0753(4) 0.3781(4) 0.3817(3) 0.0217(11) Uani 1 1 d . . . . .
C35 C 0.0665(4) 0.1879(3) 0.5169(4) 0.0211(11) Uani 1 1 d . . . . .
C4 C 0.3466(4) 0.1927(3) 0.9399(4) 0.0228(12) Uani 1 1 d . . . . .
C36 C 0.0865(4) 0.1666(3) 0.6024(4) 0.0219(11) Uani 1 1 d . . . . .
C27 C 0.1500(4) 0.5739(3) 0.4930(4) 0.0204(11) Uani 1 1 d . . . . .
C23 C 0.2478(4) 0.7288(3) 0.7561(4) 0.0223(11) Uani 1 1 d . . . . .
C33 C 0.0611(4) 0.2979(4) 0.4034(4) 0.0238(12) Uani 1 1 d . . . . .
C12 C 0.4038(5) 0.6893(3) 0.9733(4) 0.0258(12) Uani 1 1 d . . . . .
C9 C 0.2350(4) 0.5956(3) 1.0318(4) 0.0221(12) Uani 1 1 d . . . . .
C28 C 0.1221(4) 0.5207(3) 0.4271(3) 0.0195(11) Uani 1 1 d . . . . .
C22 C 0.1727(4) 0.6804(3) 0.7965(4) 0.0214(11) Uani 1 1 d . . . . .
C1 C 0.3484(4) 0.2034(4) 0.7623(4) 0.0244(12) Uani 1 1 d . . . . .
C2 C 0.3564(5) 0.1264(4) 0.8009(4) 0.0299(14) Uani 1 1 d . . . . .
C24 C 0.3437(4) 0.6941(3) 0.7330(4) 0.0223(11) Uani 1 1 d . . . . .
C3 C 0.3553(4) 0.1215(3) 0.8909(4) 0.0285(13) Uani 1 1 d . . . . .
C10 C 0.2365(5) 0.6802(4) 1.0440(4) 0.0277(13) Uani 1 1 d . . . . .
C11 C 0.3201(5) 0.7268(4) 1.0144(4) 0.0277(13) 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
I1 Cu1 2.5828(7) . ?
Cu1 P1 2.1993(13) . ?
Cu1 N6 2.062(4) . ?
Cu1 N5 2.141(4) . ?
P1 C14 1.814(5) . ?
P1 C20 1.832(5) . ?
P1 C7 1.831(5) . ?
N6 C37 1.336(7) . ?
N6 C31 1.361(7) . ?
N4 N3 1.370(6) . ?
N4 C8 1.438(6) . ?
N4 C7 1.359(6) . ?
N2 N3 1.309(6) . ?
N2 C6 1.378(6) . ?
N5 C30 1.356(7) . ?
N5 C26 1.337(7) . ?
N1 C5 1.343(7) . ?
N1 C1 1.341(7) . ?
C14 C15 1.396(7) . ?
C14 C19 1.404(7) . ?
C6 C7 1.388(7) . ?
C6 C5 1.453(7) . ?
C20 C25 1.393(7) . ?
C20 C21 1.405(7) . ?
C8 C13 1.390(8) . ?
C8 C9 1.384(8) . ?
C15 C16 1.387(8) . ?
C13 C12 1.396(7) . ?
C5 C4 1.396(7) . ?
C37 C36 1.403(8) . ?
C31 C32 1.410(7) . ?
C31 C30 1.443(7) . ?
C32 C35 1.415(8) . ?
C32 C33 1.439(8) . ?
C25 C24 1.397(8) . ?
C29 C30 1.409(8) . ?
C29 C34 1.441(8) . ?
C29 C28 1.405(8) . ?
C21 C22 1.392(7) . ?
C18 C17 1.393(8) . ?
C18 C19 1.391(8) . ?
C16 C17 1.385(8) . ?
C26 C27 1.409(8) . ?
C34 C33 1.364(8) . ?
C35 C36 1.375(8) . ?
C4 C3 1.390(8) . ?
C27 C28 1.373(8) . ?
C23 C22 1.395(8) . ?
C23 C24 1.394(8) . ?
C12 C11 1.390(9) . ?
C9 C10 1.394(8) . ?
C1 C2 1.391(9) . ?
C2 C3 1.385(9) . ?
C10 C11 1.390(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
P1 Cu1 I1 116.23(4) . . ?
N6 Cu1 I1 103.88(11) . . ?
N6 Cu1 P1 132.56(12) . . ?
N6 Cu1 N5 80.07(16) . . ?
N5 Cu1 I1 110.31(11) . . ?
N5 Cu1 P1 106.73(12) . . ?
C14 P1 Cu1 118.42(16) . . ?
C14 P1 C20 102.8(2) . . ?
C14 P1 C7 103.1(2) . . ?
C20 P1 Cu1 104.29(16) . . ?
C7 P1 Cu1 119.65(16) . . ?
C7 P1 C20 107.0(2) . . ?
C37 N6 Cu1 128.5(4) . . ?
C37 N6 C31 117.9(4) . . ?
C31 N6 Cu1 113.3(3) . . ?
N3 N4 C8 116.7(4) . . ?
C7 N4 N3 111.4(4) . . ?
C7 N4 C8 131.7(4) . . ?
N3 N2 C6 108.9(4) . . ?
N2 N3 N4 107.2(4) . . ?
C30 N5 Cu1 110.9(3) . . ?
C26 N5 Cu1 130.5(3) . . ?
C26 N5 C30 118.6(4) . . ?
C1 N1 C5 118.3(5) . . ?
C15 C14 P1 124.2(4) . . ?
C15 C14 C19 118.4(5) . . ?
C19 C14 P1 117.3(4) . . ?
N2 C6 C7 109.0(4) . . ?
N2 C6 C5 121.3(4) . . ?
C7 C6 C5 129.7(4) . . ?
C25 C20 P1 122.5(4) . . ?
C25 C20 C21 119.3(5) . . ?
C21 C20 P1 117.5(4) . . ?
C13 C8 N4 118.9(4) . . ?
C9 C8 N4 118.9(5) . . ?
C9 C8 C13 122.1(5) . . ?
C16 C15 C14 121.2(5) . . ?
C8 C13 C12 118.6(5) . . ?
N4 C7 P1 130.2(4) . . ?
N4 C7 C6 103.6(4) . . ?
C6 C7 P1 125.7(4) . . ?
N1 C5 C6 114.9(4) . . ?
N1 C5 C4 122.8(5) . . ?
C4 C5 C6 122.3(5) . . ?
N6 C37 C36 122.9(5) . . ?
N6 C31 C32 122.9(5) . . ?
N6 C31 C30 117.6(5) . . ?
C32 C31 C30 119.5(5) . . ?
C31 C32 C35 117.8(5) . . ?
C31 C32 C33 119.8(5) . . ?
C35 C32 C33 122.4(5) . . ?
C20 C25 C24 120.7(5) . . ?
C30 C29 C34 119.6(5) . . ?
C28 C29 C30 117.9(5) . . ?
C28 C29 C34 122.5(5) . . ?
N5 C30 C31 117.7(5) . . ?
N5 C30 C29 122.7(5) . . ?
C29 C30 C31 119.6(5) . . ?
C22 C21 C20 119.8(5) . . ?
C19 C18 C17 120.1(5) . . ?
C17 C16 C15 119.9(5) . . ?
C16 C17 C18 120.0(5) . . ?
N5 C26 C27 121.9(5) . . ?
C18 C19 C14 120.4(5) . . ?
C33 C34 C29 120.8(5) . . ?
C36 C35 C32 118.8(5) . . ?
C3 C4 C5 117.9(5) . . ?
C35 C36 C37 119.6(5) . . ?
C28 C27 C26 119.9(5) . . ?
C24 C23 C22 119.5(5) . . ?
C34 C33 C32 120.6(5) . . ?
C11 C12 C13 120.1(6) . . ?
C8 C9 C10 118.5(5) . . ?
C27 C28 C29 119.1(5) . . ?
C21 C22 C23 120.7(5) . . ?
N1 C1 C2 122.9(5) . . ?
C3 C2 C1 118.3(5) . . ?
C23 C24 C25 119.9(5) . . ?
C2 C3 C4 119.8(5) . . ?
C11 C10 C9 120.4(5) . . ?
C10 C11 C12 120.2(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
Cu1 P1 C14 C15 -158.2(4) . . . . ?
Cu1 P1 C14 C19 22.9(4) . . . . ?
Cu1 P1 C20 C25 -120.2(4) . . . . ?
Cu1 P1 C20 C21 50.3(4) . . . . ?
Cu1 P1 C7 N4 -111.0(4) . . . . ?
Cu1 P1 C7 C6 59.3(5) . . . . ?
Cu1 N6 C37 C36 171.8(4) . . . . ?
Cu1 N6 C31 C32 -173.1(4) . . . . ?
Cu1 N6 C31 C30 6.7(6) . . . . ?
Cu1 N5 C30 C31 -3.0(5) . . . . ?
Cu1 N5 C30 C29 176.9(4) . . . . ?
Cu1 N5 C26 C27 -177.2(4) . . . . ?
P1 C14 C15 C16 -179.3(4) . . . . ?
P1 C14 C19 C18 179.1(4) . . . . ?
P1 C20 C25 C24 170.8(4) . . . . ?
P1 C20 C21 C22 -171.4(4) . . . . ?
N6 C37 C36 C35 0.6(8) . . . . ?
N6 C31 C32 C35 0.0(7) . . . . ?
N6 C31 C32 C33 -179.3(5) . . . . ?
N6 C31 C30 N5 -2.4(7) . . . . ?
N6 C31 C30 C29 177.8(4) . . . . ?
N4 C8 C13 C12 -178.4(5) . . . . ?
N4 C8 C9 C10 178.2(5) . . . . ?
N2 C6 C7 P1 -172.5(3) . . . . ?
N2 C6 C7 N4 0.0(5) . . . . ?
N2 C6 C5 N1 -176.6(4) . . . . ?
N2 C6 C5 C4 2.3(7) . . . . ?
N3 N4 C8 C13 113.1(5) . . . . ?
N3 N4 C8 C9 -64.6(6) . . . . ?
N3 N4 C7 P1 172.1(4) . . . . ?
N3 N4 C7 C6 0.1(5) . . . . ?
N3 N2 C6 C7 -0.1(5) . . . . ?
N3 N2 C6 C5 178.5(4) . . . . ?
N5 C26 C27 C28 0.8(8) . . . . ?
N1 C5 C4 C3 -0.6(8) . . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
C14 P1 C20 C25 3.9(5) . . . . ?
C14 P1 C20 C21 174.4(4) . . . . ?
C14 P1 C7 N4 115.0(5) . . . . ?
C14 P1 C7 C6 -74.6(5) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C6 N2 N3 N4 0.1(5) . . . . ?
C6 C5 C4 C3 -179.4(5) . . . . ?
C20 P1 C14 C15 87.6(4) . . . . ?
C20 P1 C14 C19 -91.3(4) . . . . ?
C20 P1 C7 N4 7.1(5) . . . . ?
C20 P1 C7 C6 177.4(4) . . . . ?
C20 C25 C24 C23 -1.3(8) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C8 N4 N3 N2 -175.7(4) . . . . ?
C8 N4 C7 P1 -13.2(8) . . . . ?
C8 N4 C7 C6 174.8(5) . . . . ?
C8 C13 C12 C11 0.2(8) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C15 C14 C19 C18 0.1(7) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
C13 C8 C9 C10 0.6(8) . . . . ?
C13 C12 C11 C10 0.6(9) . . . . ?
C7 P1 C14 C15 -23.5(5) . . . . ?
C7 P1 C14 C19 157.6(4) . . . . ?
C7 P1 C20 C25 112.0(4) . . . . ?
C7 P1 C20 C21 -77.4(4) . . . . ?
C7 N4 N3 N2 -0.2(5) . . . . ?
C7 N4 C8 C13 -61.4(7) . . . . ?
C7 N4 C8 C9 120.9(6) . . . . ?
C7 C6 C5 N1 1.6(7) . . . . ?
C7 C6 C5 C4 -179.4(5) . . . . ?
C5 N1 C1 C2 -0.5(8) . . . . ?
C5 C6 C7 P1 9.1(8) . . . . ?
C5 C6 C7 N4 -178.4(5) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?
C37 N6 C31 C32 0.8(7) . . . . ?
C37 N6 C31 C30 -179.4(4) . . . . ?
C31 N6 C37 C36 -1.1(7) . . . . ?
C31 C32 C35 C36 -0.5(7) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C32 C31 C30 N5 177.4(4) . . . . ?
C32 C31 C30 C29 -2.4(7) . . . . ?
C32 C35 C36 C37 0.3(8) . . . . ?
C25 C20 C21 C22 -0.6(7) . . . . ?
C29 C34 C33 C32 -0.1(8) . . . . ?
C30 N5 C26 C27 0.1(7) . . . . ?
C30 C31 C32 C35 -179.8(5) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C30 C29 C34 C33 -1.4(8) . . . . ?
C30 C29 C28 C27 0.0(7) . . . . ?
C21 C20 C25 C24 0.4(8) . . . . ?
C17 C18 C19 C14 0.4(8) . . . . ?
C26 N5 C30 C31 179.2(4) . . . . ?
C26 N5 C30 C29 -1.0(7) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C19 C14 C15 C16 -0.4(7) . . . . ?
C19 C18 C17 C16 -0.7(8) . . . . ?
C34 C29 C30 N5 -177.2(5) . . . . ?
C34 C29 C30 C31 2.6(7) . . . . ?
C34 C29 C28 C27 178.1(5) . . . . ?
C35 C32 C33 C34 -178.9(5) . . . . ?
C33 C32 C35 C36 178.8(5) . . . . ?
C9 C8 C13 C12 -0.8(8) . . . . ?
C9 C10 C11 C12 -0.8(9) . . . . ?
C28 C29 C30 N5 0.9(7) . . . . ?
C28 C29 C30 C31 -179.3(5) . . . . ?
C28 C29 C34 C33 -179.4(5) . . . . ?
C22 C23 C24 C25 2.4(8) . . . . ?
C1 N1 C5 C6 179.6(4) . . . . ?
C1 N1 C5 C4 0.7(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C24 C23 C22 C21 -2.6(8) . . . . ?

_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
- Detector area 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_comp_3
_database_code_depnum_ccdc_archive 'CCDC 2221870'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Br2 Cu2 N8 P2'
_chemical_formula_sum            'C50 H38 Br2 Cu2 N8 P2'
_chemical_formula_weight         1099.72
_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'
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                   9.6861(2)
_cell_length_b                   13.5067(3)
_cell_length_c                   17.6907(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2177(19)
_cell_angle_gamma                90
_cell_volume                     2304.86(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18856
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.2850
_cell_measurement_theta_min      1.9520
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64513
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.777
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.951
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  φ    -62.01 170.49   0.50    6.00   6.61  -9.84 -31.50    --   465
  3  ω   -100.81  15.69   0.50    6.00    --   -9.84 -59.25  92.08  233
  4  ω    -65.46   0.04   0.50    6.00    --  -19.34  94.56   1.16  131
  5  ω   -100.81  15.69   0.50    6.00    --   -9.84 -59.25 164.08  233
  6  φ    -44.21 172.79   0.50    6.00  15.81  -9.84 -59.25    --   434
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                6310
_reflns_number_total             9069
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.037
_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)+(0.0301P)²+1.4820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0869
_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:
 C15(H15), C9(H9), C21(H21), C22(H22), C24(H24), C4(H4), C23(H23), C25(H25),
 C10(H10), C1(H1), C16(H16), C2(H2), C3(H3), C13(H13), C12(H12), C11(H11),
 C17(H17), C19(H19), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.65210(2) 0.42811(2) 0.55629(2) 0.02126(5) Uani 1 1 d . . . . .
Cu1 Cu 0.50986(2) 0.57248(2) 0.56595(2) 0.02217(6) Uani 1 1 d . . . . .
P1 P 0.40066(5) 0.62986(3) 0.65954(3) 0.01798(9) Uani 1 1 d . . . . .
N2 N 0.38482(18) 0.90029(12) 0.56415(9) 0.0253(3) Uani 1 1 d . . . . .
N4 N 0.26760(16) 0.82011(11) 0.64096(9) 0.0214(3) Uani 1 1 d . . . . .
N3 N 0.27513(19) 0.90578(12) 0.60168(9) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.62565(16) 0.69747(11) 0.54067(9) 0.0218(3) Uani 1 1 d . . . . .
C15 C 0.53314(19) 0.73157(15) 0.78654(11) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.505576 0.791728 0.761759 0.029 Uiso 1 1 calc R U . . .
C14 C 0.49554(19) 0.64181(14) 0.75263(10) 0.0222(4) Uani 1 1 d . . . . .
C20 C 0.23036(19) 0.58291(12) 0.67779(10) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.0263(2) 0.78254(15) 0.65433(12) 0.0288(4) Uani 1 1 d . . . . .
H9 H 0.012589 0.772211 0.601061 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1460(2) 0.54695(15) 0.61517(11) 0.0251(4) Uani 1 1 d . . . . .
H21 H 0.178520 0.548541 0.566100 0.030 Uiso 1 1 calc R U . . .
C8 C 0.15510(19) 0.80832(13) 0.68820(10) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.57594(19) 0.79044(13) 0.54089(10) 0.0215(4) Uani 1 1 d . . . . .
C22 C 0.0157(2) 0.50913(15) 0.62437(13) 0.0306(4) Uani 1 1 d . . . . .
H22 H -0.041299 0.485701 0.581561 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0517(2) 0.53868(16) 0.75842(12) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.019593 0.535254 0.807509 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6428(2) 0.86847(15) 0.50722(11) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.606017 0.933621 0.507990 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0317(2) 0.50540(15) 0.69594(13) 0.0313(4) Uani 1 1 d . . . . .
H23 H -0.121446 0.480000 0.702081 0.038 Uiso 1 1 calc R U . . .
C6 C 0.44783(19) 0.81091(13) 0.57759(10) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.37293(19) 0.75704(13) 0.62724(10) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.1828(2) 0.57721(14) 0.74956(11) 0.0248(4) Uani 1 1 d . . . . .
H25 H 0.239876 0.599663 0.792671 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0831(2) 0.77189(17) 0.69926(13) 0.0356(5) Uani 1 1 d . . . . .
H10 H -0.172263 0.753302 0.676957 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7431(2) 0.68145(15) 0.50727(11) 0.0269(4) Uani 1 1 d . . . . .
H1 H 0.779201 0.616038 0.507398 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6110(2) 0.73416(18) 0.85665(12) 0.0327(5) Uani 1 1 d . . . . .
H16 H 0.636854 0.795996 0.879282 0.039 Uiso 1 1 calc R U . . .
C2 C 0.8137(2) 0.75485(16) 0.47294(12) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.895998 0.740092 0.449778 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7628(2) 0.85019(16) 0.47279(12) 0.0323(5) Uani 1 1 d . . . . .
H3 H 0.809321 0.902323 0.449480 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1778(2) 0.82620(14) 0.76541(11) 0.0246(4) Uani 1 1 d . . . . .
H13 H 0.266929 0.845129 0.787589 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0674(2) 0.81581(16) 0.80967(12) 0.0299(4) Uani 1 1 d . . . . .
H12 H 0.080667 0.827536 0.862788 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0618(2) 0.78843(17) 0.77656(13) 0.0346(5) Uani 1 1 d . . . . .
H11 H -0.136666 0.780922 0.807242 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6503(3) 0.6480(2) 0.89307(13) 0.0446(6) Uani 1 1 d . . . . .
H17 H 0.703380 0.649979 0.940933 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5370(3) 0.55467(17) 0.78977(14) 0.0430(6) Uani 1 1 d . . . . .
H19 H 0.513357 0.492557 0.766932 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6130(3) 0.5582(2) 0.86030(16) 0.0557(8) Uani 1 1 d . . . . .
H18 H 0.639280 0.498393 0.886008 0.067 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 Cu1 2.4026(3) . ?
Br1 Cu1 2.5535(3) 3_666 ?
Cu1 Cu1 3.0387(4) 3_666 ?
Cu1 P1 2.1861(5) . ?
Cu1 N1 2.0974(15) . ?
P1 C14 1.8186(19) . ?
P1 C20 1.8233(19) . ?
P1 C7 1.8225(18) . ?
N2 N3 1.305(2) . ?
N2 C6 1.364(2) . ?
N4 N3 1.355(2) . ?
N4 C8 1.441(2) . ?
N4 C7 1.368(2) . ?
N1 C5 1.345(2) . ?
N1 C1 1.347(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(3) . ?
C15 C16 1.392(3) . ?
C14 C19 1.389(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(3) . ?
C9 C10 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C8 C13 1.385(3) . ?
C5 C4 1.398(3) . ?
C5 C6 1.478(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C24 C25 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(3) . ?
C23 H23 0.9500 . ?
C6 C7 1.394(2) . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(3) . ?
C18 H18 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
Cu1 Br1 Cu1 75.562(10) . 3_666 ?
Br1 Cu1 Br1 104.439(10) . 3_666 ?
Br1 Cu1 Cu1 54.467(8) . 3_666 ?
Br1 Cu1 Cu1 49.971(8) 3_666 3_666 ?
P1 Cu1 Br1 131.427(16) . . ?
P1 Cu1 Br1 109.889(16) . 3_666 ?
P1 Cu1 Cu1 144.003(18) . 3_666 ?
N1 Cu1 Br1 108.47(4) . . ?
N1 Cu1 Br1 96.96(4) . 3_666 ?
N1 Cu1 Cu1 110.63(4) . 3_666 ?
N1 Cu1 P1 100.43(4) . . ?
C14 P1 Cu1 118.54(6) . . ?
C14 P1 C20 105.15(8) . . ?
C14 P1 C7 104.37(8) . . ?
C20 P1 Cu1 121.25(6) . . ?
C7 P1 Cu1 99.46(6) . . ?
C7 P1 C20 105.87(8) . . ?
N3 N2 C6 109.49(15) . . ?
N3 N4 C8 118.06(15) . . ?
N3 N4 C7 111.41(15) . . ?
C7 N4 C8 130.52(15) . . ?
N2 N3 N4 107.25(15) . . ?
C5 N1 Cu1 123.53(12) . . ?
C5 N1 C1 117.93(16) . . ?
C1 N1 Cu1 116.99(13) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C14 P1 124.10(15) . . ?
C15 C14 C19 118.87(18) . . ?
C19 C14 P1 116.97(15) . . ?
C21 C20 P1 116.86(14) . . ?
C25 C20 P1 124.10(15) . . ?
C25 C20 C21 118.98(17) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.01(19) . . ?
C10 C9 H9 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.43(18) . . ?
C22 C21 H21 119.8 . . ?
C9 C8 N4 118.56(17) . . ?
C9 C8 C13 121.94(18) . . ?
C13 C8 N4 119.46(17) . . ?
N1 C5 C4 121.51(18) . . ?
N1 C5 C6 119.41(16) . . ?
C4 C5 C6 119.08(17) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.12(19) . . ?
C23 C22 H22 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.21(19) . . ?
C25 C24 H24 119.9 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.58(19) . . ?
C3 C4 H4 120.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.99(19) . . ?
C24 C23 H23 120.0 . . ?
N2 C6 C5 117.99(16) . . ?
N2 C6 C7 108.76(16) . . ?
C7 C6 C5 133.24(17) . . ?
N4 C7 P1 128.50(14) . . ?
N4 C7 C6 103.07(15) . . ?
C6 C7 P1 128.26(14) . . ?
C20 C25 C24 120.24(19) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.45(19) . . ?
C2 C1 H1 118.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.81(19) . . ?
C3 C2 H2 120.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.72(18) . . ?
C2 C3 H3 120.6 . . ?
C8 C13 H13 120.8 . . ?
C8 C13 C12 118.49(18) . . ?
C12 C13 H13 120.8 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.11(19) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 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
Cu1 P1 C14 C15 109.57(16) . . . . ?
Cu1 P1 C14 C19 -67.65(19) . . . . ?
Cu1 P1 C20 C21 -28.78(17) . . . . ?
Cu1 P1 C20 C25 148.51(13) . . . . ?
Cu1 P1 C7 N4 150.66(16) . . . . ?
Cu1 P1 C7 C6 -23.68(18) . . . . ?
Cu1 N1 C5 C4 -164.91(14) . . . . ?
Cu1 N1 C5 C6 15.2(2) . . . . ?
Cu1 N1 C1 C2 165.67(16) . . . . ?
P1 C14 C19 C18 178.4(2) . . . . ?
P1 C20 C21 C22 179.38(15) . . . . ?
P1 C20 C25 C24 -178.92(15) . . . . ?
N2 C6 C7 P1 175.01(14) . . . . ?
N2 C6 C7 N4 -0.4(2) . . . . ?
N4 C8 C13 C12 179.05(17) . . . . ?
N3 N2 C6 C5 -179.18(16) . . . . ?
N3 N2 C6 C7 -0.4(2) . . . . ?
N3 N4 C8 C9 79.4(2) . . . . ?
N3 N4 C8 C13 -98.6(2) . . . . ?
N3 N4 C7 P1 -174.36(14) . . . . ?
N3 N4 C7 C6 1.1(2) . . . . ?
N1 C5 C4 C3 0.0(3) . . . . ?
N1 C5 C6 N2 -167.18(17) . . . . ?
N1 C5 C6 C7 14.3(3) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C15 C14 C19 C18 1.0(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C14 P1 C20 C21 -166.79(14) . . . . ?
C14 P1 C20 C25 10.50(18) . . . . ?
C14 P1 C7 N4 -86.47(18) . . . . ?
C14 P1 C7 C6 99.19(18) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C19 C18 C17 -1.4(5) . . . . ?
C20 P1 C14 C15 -111.06(17) . . . . ?
C20 P1 C14 C19 71.73(19) . . . . ?
C20 P1 C7 N4 24.22(19) . . . . ?
C20 P1 C7 C6 -150.12(17) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C21 C20 C25 C24 -1.7(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C8 N4 N3 N2 179.24(16) . . . . ?
C8 N4 C7 P1 5.0(3) . . . . ?
C8 N4 C7 C6 -179.60(18) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C13 C12 C11 -0.2(3) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C5 C6 C7 P1 -6.4(3) . . . . ?
C5 C6 C7 N4 178.14(19) . . . . ?
C4 C5 C6 N2 12.9(3) . . . . ?
C4 C5 C6 C7 -165.6(2) . . . . ?
C23 C24 C25 C20 0.3(3) . . . . ?
C6 N2 N3 N4 1.0(2) . . . . ?
C6 C5 C4 C3 179.93(18) . . . . ?
C7 P1 C14 C15 0.15(19) . . . . ?
C7 P1 C14 C19 -177.07(18) . . . . ?
C7 P1 C20 C21 83.08(15) . . . . ?
C7 P1 C20 C25 -99.63(16) . . . . ?
C7 N4 N3 N2 -1.3(2) . . . . ?
C7 N4 C8 C9 -99.9(2) . . . . ?
C7 N4 C8 C13 82.2(2) . . . . ?
C25 C20 C21 C22 1.9(3) . . . . ?
C25 C24 C23 C22 0.8(3) . . . . ?
C10 C9 C8 N4 -179.41(18) . . . . ?
C10 C9 C8 C13 -1.6(3) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 N1 C5 C6 -179.51(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C16 C15 C14 P1 -177.23(15) . . . . ?
C16 C15 C14 C19 -0.1(3) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C13 C12 C11 C10 -0.5(3) . . . . ?

_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
- Detector area 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_comp_7
_database_code_depnum_ccdc_archive 'CCDC 2221873'
loop_
_audit_author_name
_audit_author_address
'Sonu Sheokand'
;IIT Bombay
India
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Ag2 Br2 N8 P2'
_chemical_formula_sum            'C50 H38 Ag2 Br2 N8 P2'
_chemical_formula_weight         1188.38
_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'
Ag Ag -0.8971 1.1015 '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'
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                   9.4370(2)
_cell_length_b                   13.3374(2)
_cell_length_c                   18.7527(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.552(2)
_cell_angle_gamma                90
_cell_volume                     2355.78(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15249
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2740
_cell_measurement_theta_min      2.1910
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33310
_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            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1526
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.071
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  ω   -110.10  15.90   0.50    3.00    --  -13.57 -59.24 -84.92  252
  3  ω    -65.46   0.04   0.50    3.00    --  -15.34  94.56  73.16  131
  4  ω   -110.10  15.90   0.50    3.00    --  -13.57 -59.25-135.92  252
  5  ω   -110.10  15.90   0.50    3.00    --  -13.57 -59.25 -33.92  252
  6  ω   -110.10  15.90   0.50    3.00    --  -13.57 -59.25  20.08  252
  7  φ    -65.73 117.77   0.50    3.00  10.07 -13.57 -31.50    --   367
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                6383
_reflns_number_total             8512
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      0.894
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0943
_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:
 C22(H22), C21(H21), C15(H15), C12(H12), C17(H17), C19(H19), C13(H13), C4(H4),
 C23(H23), C9(H9), C16(H16), C11(H11), C3(H3), C25(H25), C24(H24), C18(H18),
 C10(H10), C2(H2), C1(H1)
;
_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
Ag1 Ag 0.48084(2) 0.54079(2) 0.41937(2) 0.02415(6) Uani 1 1 d . . . . .
Br1 Br 0.32601(2) 0.40151(2) 0.46332(2) 0.02498(6) Uani 1 1 d . . . . .
P1 P 0.59947(5) 0.62629(3) 0.32811(3) 0.01718(10) Uani 1 1 d . . . . .
N4 N 0.73950(19) 0.81470(12) 0.34868(9) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.7394(2) 0.89878(12) 0.38942(11) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.6267(2) 0.89527(12) 0.42645(10) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.35356(19) 0.70358(13) 0.43627(11) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.5534(2) 0.80896(14) 0.41057(11) 0.0220(4) Uani 1 1 d . . . . .
C14 C 0.7758(2) 0.57917(14) 0.31006(11) 0.0203(4) Uani 1 1 d . . . . .
C8 C 0.8489(2) 0.80442(13) 0.29892(11) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.4209(2) 0.79098(14) 0.44659(11) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.6253(2) 0.75461(13) 0.36053(10) 0.0190(4) Uani 1 1 d . . . . .
C22 C 0.3934(2) 0.72526(18) 0.14170(13) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.368696 0.787068 0.119014 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5041(2) 0.63597(14) 0.24144(11) 0.0209(4) Uani 1 1 d . . . . .
C21 C 0.4668(2) 0.72590(15) 0.20761(12) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.491916 0.787848 0.229981 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8599(2) 0.54327(14) 0.36829(13) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.825579 0.545760 0.414831 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0903(2) 0.77011(17) 0.27730(14) 0.0339(5) Uani 1 1 d . . . . .
H12 H 1.183927 0.752066 0.294074 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0437(2) 0.50017(16) 0.29062(16) 0.0372(6) Uani 1 1 d . . . . .
H17 H 1.135963 0.474631 0.284144 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8256(2) 0.57233(15) 0.24169(12) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.767602 0.594216 0.201454 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9851(2) 0.77916(15) 0.32471(13) 0.0283(5) Uani 1 1 d . . . . .
H13 H 1.005659 0.768256 0.374341 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3677(3) 0.86603(17) 0.49008(14) 0.0346(5) Uani 1 1 d . . . . .
H4 H 0.416680 0.927930 0.496471 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3554(3) 0.6369(2) 0.10834(13) 0.0386(6) Uani 1 1 d . . . . .
H23 H 0.305907 0.637404 0.062666 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8167(2) 0.82322(14) 0.22749(12) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.723227 0.841844 0.210891 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9932(2) 0.50395(17) 0.35856(15) 0.0337(5) Uani 1 1 d . . . . .
H16 H 1.050166 0.479571 0.398396 0.040 Uiso 1 1 calc R U . . .
C11 C 1.0593(3) 0.78745(17) 0.20477(14) 0.0340(5) Uani 1 1 d . . . . .
H11 H 1.131646 0.780713 0.172063 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2442(3) 0.84914(19) 0.52335(14) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.206537 0.899212 0.552841 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4622(3) 0.54627(16) 0.20822(14) 0.0369(6) Uani 1 1 d . . . . .
H25 H 0.483455 0.484255 0.231391 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3900(3) 0.54699(19) 0.14187(15) 0.0465(7) Uani 1 1 d . . . . .
H24 H 0.363933 0.485464 0.119142 0.056 Uiso 1 1 calc R U . . .
C18 C 0.9598(3) 0.53352(15) 0.23242(15) 0.0337(6) Uani 1 1 d . . . . .
H18 H 0.993991 0.529890 0.185901 0.040 Uiso 1 1 calc R U . . .
C10 C 0.9237(2) 0.81439(15) 0.18030(12) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.903467 0.826966 0.130851 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1759(3) 0.75881(19) 0.51332(14) 0.0367(5) Uani 1 1 d . . . . .
H2 H 0.090582 0.745056 0.535837 0.044 Uiso 1 1 calc R U . . .
C1 C 0.2339(2) 0.68888(17) 0.46999(14) 0.0345(5) Uani 1 1 d . . . . .
H1 H 0.186586 0.626383 0.463490 0.041 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
Ag1 Ag1 3.2132(3) 3_666 ?
Ag1 Br1 2.8736(3) 3_666 ?
Ag1 Br1 2.5326(2) . ?
Ag1 P1 2.3916(5) . ?
Ag1 N1 2.5108(17) . ?
P1 C14 1.830(2) . ?
P1 C7 1.8276(19) . ?
P1 C20 1.813(2) . ?
N4 N3 1.357(2) . ?
N4 C8 1.441(3) . ?
N4 C7 1.372(2) . ?
N3 N2 1.307(3) . ?
N2 C6 1.366(3) . ?
N1 C5 1.336(3) . ?
N1 C1 1.342(3) . ?
C6 C5 1.477(3) . ?
C6 C7 1.395(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.395(3) . ?
C8 C13 1.387(3) . ?
C8 C9 1.378(3) . ?
C5 C4 1.403(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(3) . ?
C22 C23 1.372(4) . ?
C20 C21 1.392(3) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C12 C11 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C17 C18 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.375(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.373(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.373(3) . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ag1 Ag1 48.783(6) 3_666 3_666 ?
Br1 Ag1 Ag1 58.593(7) . 3_666 ?
Br1 Ag1 Br1 107.375(7) . 3_666 ?
P1 Ag1 Ag1 143.566(15) . 3_666 ?
P1 Ag1 Br1 96.736(14) . 3_666 ?
P1 Ag1 Br1 152.582(15) . . ?
P1 Ag1 N1 85.81(5) . . ?
N1 Ag1 Ag1 101.58(5) . 3_666 ?
N1 Ag1 Br1 107.64(4) . . ?
N1 Ag1 Br1 87.56(4) . 3_666 ?
Ag1 Br1 Ag1 72.623(7) . 3_666 ?
C14 P1 Ag1 116.10(7) . . ?
C7 P1 Ag1 105.49(6) . . ?
C7 P1 C14 106.20(9) . . ?
C20 P1 Ag1 116.55(7) . . ?
C20 P1 C14 105.39(9) . . ?
C20 P1 C7 106.27(9) . . ?
N3 N4 C8 117.96(16) . . ?
N3 N4 C7 111.32(16) . . ?
C7 N4 C8 130.61(16) . . ?
N2 N3 N4 107.37(16) . . ?
N3 N2 C6 109.40(17) . . ?
C5 N1 Ag1 123.08(13) . . ?
C5 N1 C1 117.76(18) . . ?
C1 N1 Ag1 110.86(14) . . ?
N2 C6 C5 117.94(17) . . ?
N2 C6 C7 108.88(18) . . ?
C7 C6 C5 133.18(18) . . ?
C15 C14 P1 116.93(16) . . ?
C15 C14 C19 119.33(19) . . ?
C19 C14 P1 123.64(17) . . ?
C13 C8 N4 118.9(2) . . ?
C9 C8 N4 119.25(18) . . ?
C9 C8 C13 121.8(2) . . ?
N1 C5 C6 118.94(17) . . ?
N1 C5 C4 121.5(2) . . ?
C4 C5 C6 119.56(19) . . ?
N4 C7 P1 125.66(14) . . ?
N4 C7 C6 103.01(16) . . ?
C6 C7 P1 130.55(15) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.1(2) . . ?
C21 C20 P1 124.57(16) . . ?
C21 C20 C25 118.6(2) . . ?
C25 C20 P1 116.78(16) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C8 C13 H13 120.5 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 H13 120.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?

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
Ag1 P1 C14 C15 -35.14(17) . . . . ?
Ag1 P1 C14 C19 141.07(15) . . . . ?
Ag1 P1 C7 N4 145.57(16) . . . . ?
Ag1 P1 C7 C6 -22.6(2) . . . . ?
Ag1 P1 C20 C21 119.88(17) . . . . ?
Ag1 P1 C20 C25 -58.0(2) . . . . ?
Ag1 N1 C5 C6 34.2(3) . . . . ?
Ag1 N1 C5 C4 -146.54(18) . . . . ?
Ag1 N1 C1 C2 150.5(2) . . . . ?
P1 C14 C15 C16 178.31(16) . . . . ?
P1 C14 C19 C18 -178.53(16) . . . . ?
P1 C20 C21 C22 -179.66(16) . . . . ?
P1 C20 C25 C24 -179.5(2) . . . . ?
N4 N3 N2 C6 0.4(2) . . . . ?
N4 C8 C13 C12 -179.45(17) . . . . ?
N4 C8 C9 C10 179.10(17) . . . . ?
N3 N4 C8 C13 75.8(2) . . . . ?
N3 N4 C8 C9 -102.0(2) . . . . ?
N3 N4 C7 P1 -169.65(15) . . . . ?
N3 N4 C7 C6 1.1(2) . . . . ?
N3 N2 C6 C5 -179.46(19) . . . . ?
N3 N2 C6 C7 0.3(2) . . . . ?
N2 C6 C5 N1 -174.71(19) . . . . ?
N2 C6 C5 C4 6.0(3) . . . . ?
N2 C6 C7 P1 169.29(16) . . . . ?
N2 C6 C7 N4 -0.8(2) . . . . ?
N1 C5 C4 C3 0.5(4) . . . . ?
C6 C5 C4 C3 179.8(2) . . . . ?
C14 P1 C7 N4 21.8(2) . . . . ?
C14 P1 C7 C6 -146.35(19) . . . . ?
C14 P1 C20 C21 -109.75(18) . . . . ?
C14 P1 C20 C25 72.4(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C19 C18 C17 1.0(3) . . . . ?
C8 N4 N3 N2 175.72(18) . . . . ?
C8 N4 C7 P1 14.2(3) . . . . ?
C8 N4 C7 C6 -175.1(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C5 N1 C1 C2 1.1(4) . . . . ?
C5 C6 C7 P1 -11.0(4) . . . . ?
C5 C6 C7 N4 178.8(2) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C7 P1 C14 C15 81.75(16) . . . . ?
C7 P1 C14 C19 -102.05(17) . . . . ?
C7 P1 C20 C21 2.7(2) . . . . ?
C7 P1 C20 C25 -175.20(18) . . . . ?
C7 N4 N3 N2 -1.0(2) . . . . ?
C7 N4 C8 C13 -108.2(2) . . . . ?
C7 N4 C8 C9 74.0(3) . . . . ?
C7 C6 C5 N1 5.6(4) . . . . ?
C7 C6 C5 C4 -173.7(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C20 P1 C14 C15 -165.76(15) . . . . ?
C20 P1 C14 C19 10.44(19) . . . . ?
C20 P1 C7 N4 -90.10(18) . . . . ?
C20 P1 C7 C6 101.8(2) . . . . ?
C20 C25 C24 C23 -1.5(5) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C21 C20 C25 C24 2.5(4) . . . . ?
C15 C14 C19 C18 -2.4(3) . . . . ?
C12 C11 C10 C9 -0.8(3) . . . . ?
C19 C14 C15 C16 1.9(3) . . . . ?
C13 C8 C9 C10 1.4(3) . . . . ?
C13 C12 C11 C10 0.5(3) . . . . ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C23 C22 C21 C20 0.2(3) . . . . ?
C9 C8 C13 C12 -1.7(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
C3 C2 C1 N1 -0.4(4) . . . . ?
C25 C20 C21 C22 -1.8(3) . . . . ?
C18 C17 C16 C15 -1.4(3) . . . . ?
C1 N1 C5 C6 179.6(2) . . . . ?
C1 N1 C5 C4 -1.1(3) . . . . ?

_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
- Detector area scaling
;
