# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2182804'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.05.24 svn.r152b0213 for OlexSys, GUI svn.r6264)
;
_chemical_name_systematic        'Abnormal NHC 1'
_chemical_formula_moiety         'C26 H20 Au Cl N4'
_chemical_formula_sum            'C26 H20 Au Cl N4'
_chemical_formula_weight         620.895
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.84508 8.87038 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.1307(4)
_cell_length_b                   8.5693(2)
_cell_length_c                   20.6523(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.607(2)
_cell_angle_gamma                90
_cell_volume                     2284.11(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0350
_cell_measurement_theta_min      2.8520
_exptl_absorpt_coefficient_mu    6.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1195.714
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9628
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10030
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9628
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9628
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00  96.00   1.00   32.36    --   19.72 178.00 -90.00   30
  2  ω    -43.00  87.00   1.00   32.36    --   19.72   0.00 -90.00  130
  3  ω     19.00  81.00   1.00   32.36    --   19.72  57.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3544
_reflns_number_total             5041
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.8716
_refine_diff_density_min         -0.8103
_refine_diff_density_rms         0.1756
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             8.8044
_refine_ls_goodness_of_fit_ref   1.0588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.0588
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.6022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0688
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c)
;
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_refinement_flags_posn
Au1 Au 0.49407(4) 0.57663(6) 0.77055(2) 0.0734(3) Uani 1.000000 .
C1 C 0.4581(4) 0.6037(6) 0.6741(3) 0.0671(14) Uani 1.000000 .
Cl1 Cl 0.54306(15) 0.55317(18) 0.88220(7) 0.1008(6) Uani 1.000000 .
N1 N 0.3652(4) 0.5727(5) 0.6353(2) 0.0790(14) Uani 1.000000 .
C2 C 0.5161(4) 0.6620(6) 0.6303(2) 0.0613(13) Uani 1.000000 .
N2 N 0.3590(4) 0.6105(6) 0.5720(2) 0.0865(14) Uani 1.000000 .
C3 C 0.4743(4) 0.7247(6) 0.5077(2) 0.0847(17) Uani 1.000000 .
H3a H 0.5308(18) 0.667(3) 0.4957(9) 0.127(3) Uiso 1.000000 GR
H3b H 0.4140(9) 0.713(4) 0.4738(5) 0.127(3) Uiso 1.000000 GR
H3c H 0.493(3) 0.8331(13) 0.5126(6) 0.127(3) Uiso 1.000000 GR
N3 N 0.4520(4) 0.6642(5) 0.5705(2) 0.0702(12) Uani 1.000000 .
C4 C 0.6241(4) 0.7232(6) 0.6439(2) 0.0652(14) Uani 1.000000 .
H4a H 0.6226(4) 0.8331(6) 0.6325(2) 0.0782(16) Uiso 1.000000 R
H4b H 0.6509(4) 0.7148(6) 0.6908(2) 0.0782(16) Uiso 1.000000 R
N4 N 0.6946(3) 0.6436(5) 0.6086(2) 0.0680(12) Uani 1.000000 .
C5 C 0.7293(4) 0.4913(7) 0.6200(3) 0.0655(14) Uani 1.000000 .
C6 C 0.7028(5) 0.3832(7) 0.6640(3) 0.0850(18) Uani 1.000000 .
H6 H 0.6543(5) 0.4059(7) 0.6903(3) 0.102(2) Uiso 1.000000 R
C7 C 0.7518(6) 0.2407(8) 0.6670(4) 0.105(2) Uani 1.000000 .
H7 H 0.7369(6) 0.1655(8) 0.6964(4) 0.125(3) Uiso 1.000000 R
C8 C 0.8230(6) 0.2076(9) 0.6269(4) 0.115(3) Uani 1.000000 .
H8 H 0.8551(6) 0.1104(9) 0.6298(4) 0.138(3) Uiso 1.000000 R
C9 C 0.8469(5) 0.3146(8) 0.5834(4) 0.102(2) Uani 1.000000 .
H9 H 0.8937(5) 0.2894(8) 0.5563(4) 0.122(3) Uiso 1.000000 R
C10 C 0.8019(4) 0.4599(7) 0.5795(3) 0.0731(16) Uani 1.000000 .
C11 C 0.8135(4) 0.5999(7) 0.5436(3) 0.0711(15) Uani 1.000000 .
C12 C 0.8764(5) 0.6409(9) 0.4990(3) 0.0939(19) Uani 1.000000 .
H12 H 0.9198(5) 0.5677(9) 0.4848(3) 0.113(2) Uiso 1.000000 R
C13 C 0.8731(6) 0.7890(11) 0.4767(3) 0.112(2) Uani 1.000000 .
H13 H 0.9161(6) 0.8177(11) 0.4476(3) 0.135(3) Uiso 1.000000 R
C14 C 0.8085(6) 0.8985(8) 0.4956(3) 0.100(2) Uani 1.000000 .
H14 H 0.8078(6) 0.9992(8) 0.4787(3) 0.120(3) Uiso 1.000000 R
C15 C 0.7438(5) 0.8617(7) 0.5397(3) 0.0825(17) Uani 1.000000 .
H15 H 0.6998(5) 0.9357(7) 0.5526(3) 0.099(2) Uiso 1.000000 R
C16 C 0.7476(4) 0.7117(7) 0.5634(3) 0.0657(14) Uani 1.000000 .
C17 C 0.2724(5) 0.5043(7) 0.6570(3) 0.0746(16) Uani 1.000000 .
C18 C 0.1918(5) 0.6017(7) 0.6564(3) 0.0778(17) Uani 1.000000 .
C19 C 0.1881(5) 0.7628(7) 0.6396(3) 0.0825(17) Uani 1.000000 .
H19 H 0.2450(5) 0.8112(7) 0.6273(3) 0.099(2) Uiso 1.000000 R
C20 C 0.1012(7) 0.8443(10) 0.6418(4) 0.121(3) Uani 1.000000 .
H20 H 0.0990(7) 0.9494(10) 0.6303(4) 0.145(3) Uiso 1.000000 R
C21 C 0.0156(7) 0.7785(13) 0.6602(4) 0.130(3) Uani 1.000000 .
H21 H -0.0435(7) 0.8381(13) 0.6603(4) 0.155(3) Uiso 1.000000 R
C22 C 0.0174(6) 0.6275(11) 0.6783(3) 0.104(2) Uani 1.000000 .
H22 H -0.0407(6) 0.5856(11) 0.6916(3) 0.124(3) Uiso 1.000000 R
C23 C 0.1029(5) 0.5313(9) 0.6777(3) 0.0778(17) Uani 1.000000 .
C24 C 0.1025(6) 0.3749(9) 0.6968(3) 0.097(2) Uani 1.000000 .
H24 H 0.0446(6) 0.3328(9) 0.7104(3) 0.116(2) Uiso 1.000000 R
C25 C 0.1893(7) 0.2823(9) 0.6954(3) 0.111(2) Uani 1.000000 .
H25 H 0.1907(7) 0.1780(9) 0.7079(3) 0.134(3) Uiso 1.000000 R
C26 C 0.2758(5) 0.3527(7) 0.6740(3) 0.0781(17) Uani 1.000000 .
H26 H 0.3346(5) 0.2937(7) 0.6718(3) 0.094(2) Uiso 1.000000 R

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 -0.00000079(8) 0.00000159(7) -0.00000045(3) -0.00000356(11) 0.00000080(3)
-0.000000066(15) 0.0000109(3) -0.00000177(7) 0.00000010(2) -0.000000055(14)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 0.000000060(6) -0.000000029(5) 0.0000000145(18) 0.000000061(7)
-0.0000000076(18) 0.0000000089(9) -0.000000092(15) 0.000000017(3)
-0.0000000017(11) 0.0000000044(6) 0.00000058(5) -0.000000035(9) 0.000000011(2)
-0.0000000003(11) 0.0000000021(7)


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 C1 1.974(5) . y
Au1 Cl1 2.2860(16) . y
C1 N1 1.357(6) . ?
C1 C2 1.379(7) . ?
N1 N2 1.333(6) . ?
N1 C17 1.494(7) . ?
C2 N3 1.360(6) . ?
C2 C4 1.489(7) . ?
N2 N3 1.311(6) . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C3 N3 1.477(6) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 N4 1.450(6) . ?
N4 C5 1.388(6) . ?
N4 C16 1.391(6) . ?
C5 C6 1.386(7) . ?
C5 C10 1.406(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(8) . ?
C10 C11 1.433(7) . ?
C11 C12 1.392(8) . ?
C11 C16 1.401(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(7) . ?
C17 C18 1.347(7) . ?
C17 C26 1.344(7) . ?
C18 C19 1.422(7) . ?
C18 C23 1.452(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.346(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.345(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(9) . ?
C23 C24 1.398(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.427(9) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 C1 177.06(16) . . y
N1 C1 Au1 126.6(4) . . ?
C2 C1 Au1 130.2(4) . . ?
C2 C1 N1 103.2(5) . . ?
N2 N1 C1 114.7(5) . . ?
C17 N1 C1 126.3(5) . . ?
C17 N1 N2 118.9(4) . . ?
N3 C2 C1 106.0(5) . . ?
C4 C2 C1 128.7(5) . . ?
C4 C2 N3 125.1(5) . . ?
N3 N2 N1 102.7(4) . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
N3 C3 H3a 109.5 . . ?
N3 C3 H3b 109.5 . . ?
N3 C3 H3c 109.5 . . ?
N2 N3 C2 113.4(4) . . ?
C3 N3 C2 127.8(5) . . ?
C3 N3 N2 118.7(5) . . ?
H4a C4 C2 108.7(3) . . ?
H4b C4 C2 108.7(3) . . ?
H4b C4 H4a 107.6 . . ?
N4 C4 C2 114.4(4) . . ?
N4 C4 H4a 108.7(3) . . ?
N4 C4 H4b 108.7(3) . . ?
C5 N4 C4 125.2(4) . . ?
C16 N4 C4 125.8(4) . . ?
C16 N4 C5 108.7(4) . . ?
C6 C5 N4 128.7(5) . . ?
C10 C5 N4 108.4(5) . . ?
C10 C5 C6 122.8(6) . . ?
H6 C6 C5 121.6(4) . . ?
C7 C6 C5 116.8(6) . . ?
C7 C6 H6 121.6(5) . . ?
H7 C7 C6 119.5(5) . . ?
C8 C7 C6 121.0(7) . . ?
C8 C7 H7 119.5(5) . . ?
H8 C8 C7 119.4(5) . . ?
C9 C8 C7 121.3(7) . . ?
C9 C8 H8 119.4(5) . . ?
H9 C9 C8 120.0(5) . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0(4) . . ?
C9 C10 C5 118.0(6) . . ?
C11 C10 C5 107.2(5) . . ?
C11 C10 C9 134.8(7) . . ?
C12 C11 C10 133.3(6) . . ?
C16 C11 C10 107.0(5) . . ?
C16 C11 C12 119.6(6) . . ?
H12 C12 C11 120.7(4) . . ?
C13 C12 C11 118.6(7) . . ?
C13 C12 H12 120.7(4) . . ?
H13 C13 C12 119.0(4) . . ?
C14 C13 C12 122.1(7) . . ?
C14 C13 H13 119.0(4) . . ?
H14 C14 C13 119.5(4) . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.5(4) . . ?
H15 C15 C14 121.3(4) . . ?
C16 C15 C14 117.4(6) . . ?
C16 C15 H15 121.3(4) . . ?
C11 C16 N4 108.7(5) . . ?
C15 C16 N4 130.0(5) . . ?
C15 C16 C11 121.3(5) . . ?
C18 C17 N1 115.9(6) . . ?
C26 C17 N1 117.9(6) . . ?
C26 C17 C18 126.1(6) . . ?
C19 C18 C17 126.5(7) . . ?
C23 C18 C17 114.5(6) . . ?
C23 C18 C19 119.0(6) . . ?
H19 C19 C18 120.4(4) . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.4(5) . . ?
H20 C20 C19 118.7(5) . . ?
C21 C20 C19 122.6(8) . . ?
C21 C20 H20 118.7(6) . . ?
H21 C21 C20 120.0(6) . . ?
C22 C21 C20 119.9(9) . . ?
C22 C21 H21 120.0(6) . . ?
H22 C22 C21 118.7(6) . . ?
C23 C22 C21 122.6(8) . . ?
C23 C22 H22 118.7(5) . . ?
C22 C23 C18 116.7(7) . . ?
C24 C23 C18 121.9(6) . . ?
C24 C23 C22 121.3(7) . . ?
H24 C24 C23 120.2(4) . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2(5) . . ?
H25 C25 C24 121.1(5) . . ?
C26 C25 C24 117.9(7) . . ?
C26 C25 H25 121.1(4) . . ?
C25 C26 C17 119.9(6) . . ?
H26 C26 C17 120.0(4) . . ?
H26 C26 C25 120.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N1 N2 175.9(5) . . . . ?
Au1 C1 N1 C17 -3.3(6) . . . . ?
Au1 C1 C2 N3 -176.1(5) . . . . ?
Au1 C1 C2 C4 -0.4(6) . . . . ?
C1 N1 N2 N3 1.3(5) . . . . ?
C1 N1 C17 C18 109.8(6) . . . . ?
C1 N1 C17 C26 -71.5(6) . . . . ?
C1 C2 N3 N2 -0.9(5) . . . . ?
C1 C2 N3 C3 176.2(4) . . . . ?
C1 C2 C4 N4 122.5(6) . . . . ?
N1 N2 N3 C2 -0.2(5) . . . . ?
N1 N2 N3 C3 -177.6(4) . . . . ?
N1 C17 C18 C19 -2.5(6) . . . . ?
N1 C17 C18 C23 179.9(5) . . . . ?
N1 C17 C26 C25 179.7(5) . . . . ?
C2 C4 N4 C5 -69.1(5) . . . . ?
C2 C4 N4 C16 118.8(5) . . . . ?
C4 N4 C5 C6 2.6(6) . . . . ?
C4 N4 C5 C10 -175.8(5) . . . . ?
C4 N4 C16 C11 175.7(6) . . . . ?
C4 N4 C16 C15 -3.0(6) . . . . ?
N4 C5 C6 C7 -177.9(6) . . . . ?
N4 C5 C10 C9 179.5(4) . . . . ?
N4 C5 C10 C11 1.6(5) . . . . ?
N4 C16 C11 C10 -1.5(5) . . . . ?
N4 C16 C11 C12 -179.0(5) . . . . ?
N4 C16 C15 C14 178.2(7) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C5 C10 C9 C8 -1.8(7) . . . . ?
C5 C10 C11 C12 176.9(5) . . . . ?
C5 C10 C11 C16 -0.1(5) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C7 C8 C9 C10 1.4(9) . . . . ?
C8 C9 C10 C11 175.3(6) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C9 C10 C11 C16 -177.5(7) . . . . ?
C10 C11 C12 C13 -175.7(8) . . . . ?
C10 C11 C16 C15 177.4(4) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C11 C16 C15 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C17 C18 C19 C20 -179.7(7) . . . . ?
C17 C18 C23 C22 179.8(5) . . . . ?
C17 C18 C23 C24 -0.3(6) . . . . ?
C17 C26 C25 C24 1.0(6) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C18 C23 C22 C21 -0.2(7) . . . . ?
C18 C23 C24 C25 -0.2(6) . . . . ?
C19 C20 C21 C22 1.3(9) . . . . ?
C20 C21 C22 C23 -1.5(9) . . . . ?
C21 C22 C23 C24 179.9(7) . . . . ?
C22 C23 C24 C25 179.7(6) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2182805'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_name_common            ?
_chemical_name_systematic        'Abnormal Au complex 2'
_chemical_formula_moiety         '2(C25 H24 Au Cl N4)'
_chemical_formula_sum            'C50 H48 Au2 Cl2 N8'
_chemical_formula_weight         1225.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H24N4AuCl
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'

_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                   16.6671(4)
_cell_length_b                   13.2879(3)
_cell_length_c                   21.1978(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.521(2)
_cell_angle_gamma                90
_cell_volume                     4654.30(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15205
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      28.9900
_cell_measurement_theta_min      2.8760
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41742
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.965
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  89.00   0.50    5.00    --    7.10  38.00 120.00  156
  2  ω     61.00  91.00   0.50    5.00    --    7.10  77.00 -30.00   60
  3  ω     68.00  96.00   0.50    5.00    --    7.10  77.00  90.00   56
  4  ω     19.00  46.00   0.50    5.00    --    7.10 -82.00 -90.00   54
  5  ω    -94.00  12.00   0.50    5.00    --   -7.50 -57.00   0.00  212
  6  ω    -47.00  11.00   0.50    5.00    --   -7.50 -77.00 150.00  116
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370395000
_diffrn_orient_matrix_UB_12      -0.0268942000
_diffrn_orient_matrix_UB_13      -0.0047285000
_diffrn_orient_matrix_UB_21      0.0209756000
_diffrn_orient_matrix_UB_22      -0.0451988000
_diffrn_orient_matrix_UB_23      0.0092180000
_diffrn_orient_matrix_UB_31      -0.0055128000
_diffrn_orient_matrix_UB_32      0.0090355000
_diffrn_orient_matrix_UB_33      0.0321399000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9010
_reflns_number_total             10748
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.125
_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     567
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.037
_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)+(0.0146P)²+2.5867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C29(H29A,H29B)
1.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C45(H45), C48(H48), C38(H38), C37(H37), C34(H34), C12(H12),
 C39(H39), C9(H9), C33(H33), C32(H32), C15(H15), C20(H20), C40(H40), C6(H6),
 C7(H7), C8(H8), C13(H13), C23(H23), C14(H14)
1.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C28(H28A,H28B,H28C), C3(H3A,H3B,H3C), C25(H25A,H25B,
 H25C), C19(H19A,H19B,H19C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.43836(2) 0.75197(2) 0.26958(2) 0.01595(4) Uani 1 1 d . . . . .
Au2 Au 0.59008(2) 0.57469(2) 0.21746(2) 0.01585(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31023(5) 0.68721(6) 0.24385(4) 0.02353(18) Uani 1 1 d . . . . .
Cl2 Cl 0.70711(5) 0.66431(7) 0.21694(4) 0.0291(2) Uani 1 1 d . . . . .
C1 C 0.54602(19) 0.8140(2) 0.29503(14) 0.0166(7) Uani 1 1 d . . . . .
N1 N 0.56778(15) 0.9080(2) 0.27723(12) 0.0176(6) Uani 1 1 d . . . . .
N5 N 0.47439(14) 0.43570(18) 0.26956(11) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.64317(15) 0.93599(19) 0.29951(12) 0.0176(6) Uani 1 1 d . . . . .
C26 C 0.48832(17) 0.4985(2) 0.22136(14) 0.0130(6) Uani 1 1 d . . . . .
N7 N 0.36498(15) 0.43765(18) 0.21019(12) 0.0155(6) Uani 1 1 d . . . . .
N8 N 0.36812(15) 0.49498(19) 0.06739(12) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.67120(15) 0.85631(19) 0.33270(12) 0.0165(6) Uani 1 1 d . . . . .
C27 C 0.41576(18) 0.4983(2) 0.18267(14) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.61577(18) 0.7812(2) 0.33226(14) 0.0154(6) Uani 1 1 d . . . . .
N4 N 0.64977(15) 0.69294(19) 0.43507(11) 0.0157(6) Uani 1 1 d . . . . .
N6 N 0.39995(15) 0.39674(19) 0.26430(12) 0.0178(6) Uani 1 1 d . . . . .
C4 C 0.63433(19) 0.6832(2) 0.36585(14) 0.0172(7) Uani 1 1 d . . . . .
H4A H 0.589143 0.637729 0.354944 0.021 Uiso 1 1 calc R U . . .
H4B H 0.681444 0.653502 0.350752 0.021 Uiso 1 1 calc R U . . .
C29 C 0.39281(19) 0.5572(2) 0.12285(14) 0.0166(7) Uani 1 1 d . . . . .
H29A H 0.348780 0.602340 0.129043 0.020 Uiso 1 1 calc R U . . .
H29B H 0.438587 0.598101 0.114786 0.020 Uiso 1 1 calc R U . . .
C35 C 0.37276(18) 0.3855(2) -0.01474(14) 0.0164(7) Uani 1 1 d . . . . .
C50 C 0.4494(2) 0.5252(2) 0.38838(15) 0.0226(7) Uani 1 1 d . . . . .
H50A H 0.438091 0.568557 0.352069 0.034 Uiso 1 1 calc R U . . .
H50B H 0.459410 0.565257 0.426297 0.034 Uiso 1 1 calc R U . . .
H50C H 0.403886 0.481950 0.391104 0.034 Uiso 1 1 calc R U . . .
C42 C 0.53174(18) 0.4133(2) 0.32523(14) 0.0152(6) Uani 1 1 d . . . . .
C41 C 0.29247(18) 0.4961(2) 0.03146(14) 0.0144(6) Uani 1 1 d . . . . .
C49 C 0.52268(19) 0.4626(2) 0.38162(15) 0.0184(7) Uani 1 1 d . . . . .
C30 C 0.41744(18) 0.4291(2) 0.03981(14) 0.0171(7) Uani 1 1 d . . . . .
C28 C 0.27867(18) 0.4184(2) 0.19074(16) 0.0236(8) Uani 1 1 d . . . . .
H28A H 0.248006 0.476973 0.199068 0.035 Uiso 1 1 calc R U . . .
H28B H 0.261741 0.362349 0.214332 0.035 Uiso 1 1 calc R U . . .
H28C H 0.269759 0.403308 0.146085 0.035 Uiso 1 1 calc R U . . .
C43 C 0.59645(18) 0.3502(2) 0.31713(15) 0.0203(7) Uani 1 1 d . . . . .
C36 C 0.29261(18) 0.4292(2) -0.02034(14) 0.0141(6) Uani 1 1 d . . . . .
C31 C 0.49843(19) 0.4038(3) 0.05831(15) 0.0219(7) Uani 1 1 d . . . . .
H31 H 0.528122 0.433556 0.093620 0.026 Uiso 1 1 calc R U . . .
C45 C 0.65633(19) 0.3403(2) 0.36928(16) 0.0234(8) Uani 1 1 d . . . . .
H45 H 0.701201 0.300322 0.365377 0.028 Uiso 1 1 calc R U . . .
C16 C 0.71934(18) 0.6622(2) 0.47381(15) 0.0173(7) Uani 1 1 d . . . . .
C3 C 0.75487(18) 0.8580(3) 0.36403(16) 0.0223(7) Uani 1 1 d . . . . .
H3A H 0.781444 0.917451 0.351423 0.034 Uiso 1 1 calc R U . . .
H3B H 0.782893 0.799489 0.351865 0.034 Uiso 1 1 calc R U . . .
H3C H 0.755142 0.858339 0.409345 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5412(2) 0.9992(2) 0.17732(16) 0.0222(7) Uani 1 1 d . . . . .
C25 C 0.43280(19) 1.0048(3) 0.32636(15) 0.0227(7) Uani 1 1 d . . . . .
H25A H 0.404413 0.941901 0.325704 0.034 Uiso 1 1 calc R U . . .
H25B H 0.398873 1.057611 0.338905 0.034 Uiso 1 1 calc R U . . .
H25C H 0.481310 1.000915 0.356152 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5845(2) 0.4490(2) 0.43225(15) 0.0244(8) Uani 1 1 d . . . . .
H48 H 0.580927 0.481562 0.470626 0.029 Uiso 1 1 calc R U . . .
C17 C 0.51926(18) 0.9801(2) 0.23756(15) 0.0176(7) Uani 1 1 d . . . . .
C38 C 0.15400(19) 0.4708(2) -0.05339(15) 0.0202(7) Uani 1 1 d . . . . .
H38 H 0.106916 0.463365 -0.081815 0.024 Uiso 1 1 calc R U . . .
C37 C 0.22235(19) 0.4184(2) -0.06338(15) 0.0194(7) Uani 1 1 d . . . . .
H37 H 0.221729 0.376150 -0.098442 0.023 Uiso 1 1 calc R U . . .
C34 C 0.40926(19) 0.3144(2) -0.05015(15) 0.0205(7) Uani 1 1 d . . . . .
H34 H 0.380419 0.285057 -0.086000 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6107(2) 0.9457(3) 0.15323(17) 0.0352(9) Uani 1 1 d . . . . .
H19A H 0.660833 0.973996 0.172869 0.053 Uiso 1 1 calc R U . . .
H19B H 0.606731 0.953607 0.107910 0.053 Uiso 1 1 calc R U . . .
H19C H 0.608877 0.875488 0.163524 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7696(2) 0.6522(2) 0.58648(16) 0.0222(7) Uani 1 1 d . . . . .
H12 H 0.762772 0.661606 0.628922 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6512(2) 0.3883(3) 0.42682(16) 0.0253(8) Uani 1 1 d . . . . .
C39 C 0.15422(19) 0.5348(2) -0.00139(15) 0.0197(7) Uani 1 1 d . . . . .
H39 H 0.106895 0.568411 0.004707 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5822(2) 0.7467(2) 0.58528(15) 0.0200(7) Uani 1 1 d . . . . .
H9 H 0.603817 0.741787 0.627893 0.024 Uiso 1 1 calc R U . . .
C5 C 0.59277(18) 0.7241(2) 0.47313(14) 0.0149(6) Uani 1 1 d . . . . .
C10 C 0.62706(19) 0.7163(2) 0.53783(14) 0.0160(7) Uani 1 1 d . . . . .
C33 C 0.4889(2) 0.2882(3) -0.03108(16) 0.0245(8) Uani 1 1 d . . . . .
H33 H 0.513603 0.240253 -0.053982 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5328(2) 0.3333(3) 0.02252(16) 0.0251(8) Uani 1 1 d . . . . .
H32 H 0.586623 0.315096 0.034164 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6005(2) 0.2944(3) 0.25622(16) 0.0286(8) Uani 1 1 d . . . . .
H44A H 0.552065 0.255357 0.245883 0.043 Uiso 1 1 calc R U . . .
H44B H 0.646597 0.250509 0.261101 0.043 Uiso 1 1 calc R U . . .
H44C H 0.605280 0.341607 0.222629 0.043 Uiso 1 1 calc R U . . .
C15 C 0.79173(19) 0.6236(2) 0.45760(16) 0.0228(7) Uani 1 1 d . . . . .
H15 H 0.799551 0.614000 0.415368 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4941(2) 1.0685(2) 0.13996(16) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.506962 1.082970 0.099547 0.031 Uiso 1 1 calc R U . . .
C40 C 0.22332(18) 0.5495(2) 0.04144(15) 0.0184(7) Uani 1 1 d . . . . .
H40 H 0.223576 0.593416 0.075632 0.022 Uiso 1 1 calc R U . . .
C11 C 0.70750(19) 0.6761(2) 0.53806(15) 0.0173(7) Uani 1 1 d . . . . .
C47 C 0.7156(2) 0.3725(3) 0.48300(18) 0.0391(10) Uani 1 1 d . . . . .
H47A H 0.699971 0.318191 0.508680 0.059 Uiso 1 1 calc R U . . .
H47B H 0.721881 0.432883 0.507981 0.059 Uiso 1 1 calc R U . . .
H47C H 0.766002 0.356255 0.468034 0.059 Uiso 1 1 calc R U . . .
C6 C 0.51496(19) 0.7603(2) 0.45596(15) 0.0178(7) Uani 1 1 d . . . . .
H6 H 0.492546 0.764387 0.413486 0.021 Uiso 1 1 calc R U . . .
C7 C 0.47191(19) 0.7902(2) 0.50418(16) 0.0204(7) Uani 1 1 d . . . . .
H7 H 0.419606 0.814810 0.493780 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5050(2) 0.7845(2) 0.56837(15) 0.0213(7) Uani 1 1 d . . . . .
H8 H 0.474955 0.806129 0.599775 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8412(2) 0.6143(3) 0.57045(17) 0.0267(8) Uani 1 1 d . . . . .
H13 H 0.883033 0.598235 0.602334 0.032 Uiso 1 1 calc R U . . .
C24 C 0.45445(18) 1.0269(2) 0.26096(15) 0.0193(7) Uani 1 1 d . . . . .
C23 C 0.40937(19) 1.0950(2) 0.22116(17) 0.0246(8) Uani 1 1 d . . . . .
H23 H 0.365287 1.126686 0.235329 0.029 Uiso 1 1 calc R U . . .
C14 C 0.8515(2) 0.6001(3) 0.50719(17) 0.0268(8) Uani 1 1 d . . . . .
H14 H 0.900219 0.573779 0.497707 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4283(2) 1.1172(2) 0.16071(16) 0.0264(8) Uani 1 1 d . . . . .
C22 C 0.3780(2) 1.1919(3) 0.1189(2) 0.0415(10) Uani 1 1 d . . . . .
H22A H 0.396147 1.258954 0.129991 0.062 Uiso 1 1 calc R U . . .
H22B H 0.322204 1.185140 0.124874 0.062 Uiso 1 1 calc R U . . .
H22C H 0.383820 1.179158 0.075105 0.062 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 Cl1 2.3008(8) . ?
Au1 C1 1.984(3) . ?
Au2 Cl2 2.2866(8) . ?
Au2 C26 1.987(3) . ?
C1 N1 1.367(4) . ?
C1 C2 1.387(4) . ?
N1 N2 1.336(3) . ?
N1 C17 1.450(4) . ?
N5 C26 1.362(4) . ?
N5 N6 1.335(3) . ?
N5 C42 1.449(4) . ?
N2 N3 1.322(3) . ?
C26 C27 1.370(4) . ?
N7 C27 1.355(4) . ?
N7 N6 1.333(3) . ?
N7 C28 1.466(4) . ?
N8 C29 1.452(4) . ?
N8 C41 1.385(4) . ?
N8 C30 1.382(4) . ?
N3 C2 1.359(4) . ?
N3 C3 1.464(4) . ?
C27 C29 1.496(4) . ?
C2 C4 1.497(4) . ?
N4 C4 1.462(4) . ?
N4 C16 1.392(4) . ?
N4 C5 1.387(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C35 C30 1.414(4) . ?
C35 C36 1.447(4) . ?
C35 C34 1.395(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C49 1.500(5) . ?
C42 C49 1.388(4) . ?
C42 C43 1.394(4) . ?
C41 C36 1.413(4) . ?
C41 C40 1.393(4) . ?
C49 C48 1.399(4) . ?
C30 C31 1.396(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C43 C45 1.395(4) . ?
C43 C44 1.498(5) . ?
C36 C37 1.395(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(5) . ?
C16 C15 1.395(4) . ?
C16 C11 1.414(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C18 C17 1.397(4) . ?
C18 C19 1.503(5) . ?
C18 C20 1.389(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.506(5) . ?
C48 H48 0.9300 . ?
C48 C46 1.390(5) . ?
C17 C24 1.393(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(5) . ?
C38 C39 1.392(5) . ?
C37 H37 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.380(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.396(4) . ?
C12 C13 1.378(5) . ?
C46 C47 1.511(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C9 C8 1.383(5) . ?
C5 C10 1.419(4) . ?
C5 C6 1.387(4) . ?
C10 C11 1.442(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.403(5) . ?
C32 H32 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(5) . ?
C40 H40 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(5) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C24 C23 1.389(4) . ?
C23 H23 0.9300 . ?
C23 C21 1.391(5) . ?
C14 H14 0.9300 . ?
C21 C22 1.510(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C1 Au1 Cl1 176.50(9) . . ?
C26 Au2 Cl2 177.80(9) . . ?
N1 C1 Au1 124.6(2) . . ?
N1 C1 C2 102.2(3) . . ?
C2 C1 Au1 133.2(2) . . ?
C1 N1 C17 128.0(2) . . ?
N2 N1 C1 115.3(2) . . ?
N2 N1 C17 116.6(2) . . ?
C26 N5 C42 125.3(2) . . ?
N6 N5 C26 115.0(2) . . ?
N6 N5 C42 119.7(2) . . ?
N3 N2 N1 102.4(2) . . ?
N5 C26 Au2 125.0(2) . . ?
N5 C26 C27 103.0(3) . . ?
C27 C26 Au2 131.9(2) . . ?
C27 N7 C28 128.9(3) . . ?
N6 N7 C27 112.7(2) . . ?
N6 N7 C28 118.3(3) . . ?
C41 N8 C29 125.5(3) . . ?
C30 N8 C29 125.6(3) . . ?
C30 N8 C41 108.9(2) . . ?
N2 N3 C2 113.1(2) . . ?
N2 N3 C3 118.6(2) . . ?
C2 N3 C3 128.4(3) . . ?
C26 C27 C29 127.9(3) . . ?
N7 C27 C26 107.2(3) . . ?
N7 C27 C29 124.8(3) . . ?
C1 C2 C4 130.5(3) . . ?
N3 C2 C1 107.0(3) . . ?
N3 C2 C4 122.5(3) . . ?
C16 N4 C4 126.1(3) . . ?
C5 N4 C4 124.5(2) . . ?
C5 N4 C16 109.0(2) . . ?
N7 N6 N5 102.2(2) . . ?
C2 C4 H4A 108.9 . . ?
C2 C4 H4B 108.9 . . ?
N4 C4 C2 113.5(2) . . ?
N4 C4 H4A 108.9 . . ?
N4 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N8 C29 C27 113.7(2) . . ?
N8 C29 H29A 108.8 . . ?
N8 C29 H29B 108.8 . . ?
C27 C29 H29A 108.8 . . ?
C27 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C35 C36 106.5(3) . . ?
C34 C35 C30 119.8(3) . . ?
C34 C35 C36 133.7(3) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49 C42 N5 118.0(3) . . ?
C49 C42 C43 124.2(3) . . ?
C43 C42 N5 117.5(3) . . ?
N8 C41 C36 109.1(3) . . ?
N8 C41 C40 129.3(3) . . ?
C40 C41 C36 121.6(3) . . ?
C42 C49 C50 121.7(3) . . ?
C42 C49 C48 116.6(3) . . ?
C48 C49 C50 121.7(3) . . ?
N8 C30 C35 109.0(3) . . ?
N8 C30 C31 129.8(3) . . ?
C31 C30 C35 121.2(3) . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C42 C43 C45 116.3(3) . . ?
C42 C43 C44 121.8(3) . . ?
C45 C43 C44 121.9(3) . . ?
C41 C36 C35 106.5(2) . . ?
C37 C36 C35 134.4(3) . . ?
C37 C36 C41 119.1(3) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 H31 121.1 . . ?
C43 C45 H45 118.9 . . ?
C46 C45 C43 122.2(3) . . ?
C46 C45 H45 118.9 . . ?
N4 C16 C15 130.1(3) . . ?
N4 C16 C11 108.6(3) . . ?
C15 C16 C11 121.3(3) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C18 C19 122.1(3) . . ?
C20 C18 C17 116.4(3) . . ?
C20 C18 C19 121.5(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C49 C48 H48 119.1 . . ?
C46 C48 C49 121.9(3) . . ?
C46 C48 H48 119.1 . . ?
C18 C17 N1 117.2(3) . . ?
C24 C17 N1 119.2(3) . . ?
C24 C17 C18 123.6(3) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 119.0(3) . . ?
C45 C46 C48 118.8(3) . . ?
C45 C46 C47 120.6(3) . . ?
C48 C46 C47 120.6(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
N4 C5 C10 108.7(3) . . ?
C6 C5 N4 129.7(3) . . ?
C6 C5 C10 121.6(3) . . ?
C9 C10 C5 119.4(3) . . ?
C9 C10 C11 133.9(3) . . ?
C5 C10 C11 106.7(3) . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C31 C32 C33 121.7(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C15 H15 121.5 . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 H15 121.5 . . ?
C18 C20 H20 118.7 . . ?
C18 C20 C21 122.5(3) . . ?
C21 C20 H20 118.7 . . ?
C41 C40 H40 121.2 . . ?
C39 C40 C41 117.5(3) . . ?
C39 C40 H40 121.2 . . ?
C16 C11 C10 107.0(3) . . ?
C12 C11 C16 119.7(3) . . ?
C12 C11 C10 133.3(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(3) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C17 C24 C25 122.1(3) . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 C17 117.2(3) . . ?
C24 C23 H23 119.1 . . ?
C24 C23 C21 121.8(3) . . ?
C21 C23 H23 119.1 . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C20 C21 C22 121.3(3) . . ?
C23 C21 C20 118.4(3) . . ?
C23 C21 C22 120.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Au1 C1 N1 N2 179.9(2) . . . . ?
Au1 C1 N1 C17 0.0(4) . . . . ?
Au1 C1 C2 N3 179.7(2) . . . . ?
Au1 C1 C2 C4 1.5(5) . . . . ?
Au2 C26 C27 N7 -175.4(2) . . . . ?
Au2 C26 C27 C29 1.6(5) . . . . ?
C1 N1 N2 N3 0.4(3) . . . . ?
C1 N1 C17 C18 -110.6(4) . . . . ?
C1 N1 C17 C24 69.8(4) . . . . ?
C1 C2 C4 N4 -116.3(3) . . . . ?
N1 C1 C2 N3 -0.5(3) . . . . ?
N1 C1 C2 C4 -178.6(3) . . . . ?
N1 N2 N3 C2 -0.7(3) . . . . ?
N1 N2 N3 C3 178.8(2) . . . . ?
N1 C17 C24 C25 -0.1(4) . . . . ?
N1 C17 C24 C23 -179.6(3) . . . . ?
N5 C26 C27 N7 0.5(3) . . . . ?
N5 C26 C27 C29 177.4(3) . . . . ?
N5 C42 C49 C50 9.1(4) . . . . ?
N5 C42 C49 C48 -172.3(3) . . . . ?
N5 C42 C43 C45 171.9(3) . . . . ?
N5 C42 C43 C44 -9.4(4) . . . . ?
N2 N1 C17 C18 69.5(4) . . . . ?
N2 N1 C17 C24 -110.1(3) . . . . ?
N2 N3 C2 C1 0.8(3) . . . . ?
N2 N3 C2 C4 179.1(3) . . . . ?
C26 N5 N6 N7 -0.5(3) . . . . ?
C26 N5 C42 C49 100.7(3) . . . . ?
C26 N5 C42 C43 -73.9(4) . . . . ?
C26 C27 C29 N8 121.1(3) . . . . ?
N7 C27 C29 N8 -62.5(4) . . . . ?
N8 C41 C36 C35 0.2(3) . . . . ?
N8 C41 C36 C37 -179.7(3) . . . . ?
N8 C41 C40 C39 -178.3(3) . . . . ?
N8 C30 C31 C32 178.6(3) . . . . ?
N3 C2 C4 N4 65.9(4) . . . . ?
C27 N7 N6 N5 0.8(3) . . . . ?
C2 C1 N1 N2 0.0(3) . . . . ?
C2 C1 N1 C17 -179.9(3) . . . . ?
N4 C16 C15 C14 179.4(3) . . . . ?
N4 C16 C11 C12 -178.9(3) . . . . ?
N4 C16 C11 C10 0.4(3) . . . . ?
N4 C5 C10 C9 177.8(3) . . . . ?
N4 C5 C10 C11 -1.5(3) . . . . ?
N4 C5 C6 C7 -177.3(3) . . . . ?
N6 N5 C26 Au2 176.2(2) . . . . ?
N6 N5 C26 C27 0.0(3) . . . . ?
N6 N5 C42 C49 -76.2(4) . . . . ?
N6 N5 C42 C43 109.2(3) . . . . ?
N6 N7 C27 C26 -0.8(3) . . . . ?
N6 N7 C27 C29 -177.8(3) . . . . ?
C4 N4 C16 C15 5.7(5) . . . . ?
C4 N4 C16 C11 -174.6(3) . . . . ?
C4 N4 C5 C10 175.1(3) . . . . ?
C4 N4 C5 C6 -6.5(5) . . . . ?
C29 N8 C41 C36 177.0(3) . . . . ?
C29 N8 C41 C40 -4.5(5) . . . . ?
C29 N8 C30 C35 -177.5(3) . . . . ?
C29 N8 C30 C31 2.4(5) . . . . ?
C35 C30 C31 C32 -1.5(5) . . . . ?
C35 C36 C37 C38 178.2(3) . . . . ?
C35 C34 C33 C32 -0.8(5) . . . . ?
C50 C49 C48 C46 177.8(3) . . . . ?
C42 N5 C26 Au2 -0.9(4) . . . . ?
C42 N5 C26 C27 -177.1(3) . . . . ?
C42 N5 N6 N7 176.8(2) . . . . ?
C42 C49 C48 C46 -0.9(5) . . . . ?
C42 C43 C45 C46 1.7(5) . . . . ?
C41 N8 C29 C27 118.1(3) . . . . ?
C41 N8 C30 C35 -0.7(3) . . . . ?
C41 N8 C30 C31 179.2(3) . . . . ?
C41 C36 C37 C38 -1.8(4) . . . . ?
C49 C42 C43 C45 -2.3(5) . . . . ?
C49 C42 C43 C44 176.4(3) . . . . ?
C49 C48 C46 C45 0.3(5) . . . . ?
C49 C48 C46 C47 -178.0(3) . . . . ?
C30 N8 C29 C27 -65.6(4) . . . . ?
C30 N8 C41 C36 0.3(3) . . . . ?
C30 N8 C41 C40 178.7(3) . . . . ?
C30 C35 C36 C41 -0.6(3) . . . . ?
C30 C35 C36 C37 179.3(3) . . . . ?
C30 C35 C34 C33 -0.3(5) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C28 N7 C27 C26 174.6(3) . . . . ?
C28 N7 C27 C29 -2.5(5) . . . . ?
C28 N7 N6 N5 -175.1(3) . . . . ?
C43 C42 C49 C50 -176.7(3) . . . . ?
C43 C42 C49 C48 1.9(5) . . . . ?
C43 C45 C46 C48 -0.8(5) . . . . ?
C43 C45 C46 C47 177.6(3) . . . . ?
C36 C35 C30 N8 0.8(3) . . . . ?
C36 C35 C30 C31 -179.1(3) . . . . ?
C36 C35 C34 C33 -179.5(3) . . . . ?
C36 C41 C40 C39 0.0(5) . . . . ?
C16 N4 C4 C2 -123.2(3) . . . . ?
C16 N4 C5 C10 1.8(3) . . . . ?
C16 N4 C5 C6 -179.8(3) . . . . ?
C16 C15 C14 C13 -0.4(5) . . . . ?
C3 N3 C2 C1 -178.6(3) . . . . ?
C3 N3 C2 C4 -0.3(5) . . . . ?
C18 C17 C24 C25 -179.7(3) . . . . ?
C18 C17 C24 C23 0.8(5) . . . . ?
C18 C20 C21 C23 -0.1(5) . . . . ?
C18 C20 C21 C22 -179.8(3) . . . . ?
C25 C24 C23 C21 179.6(3) . . . . ?
C17 N1 N2 N3 -179.7(2) . . . . ?
C17 C18 C20 C21 0.0(5) . . . . ?
C17 C24 C23 C21 -0.9(5) . . . . ?
C38 C39 C40 C41 -1.4(5) . . . . ?
C37 C38 C39 C40 1.2(5) . . . . ?
C34 C35 C30 N8 -178.6(3) . . . . ?
C34 C35 C30 C31 1.5(5) . . . . ?
C34 C35 C36 C41 178.7(3) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C34 C33 C32 C31 0.8(5) . . . . ?
C19 C18 C17 N1 1.6(5) . . . . ?
C19 C18 C17 C24 -178.8(3) . . . . ?
C19 C18 C20 C21 178.5(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C39 C38 C37 C36 0.5(5) . . . . ?
C9 C10 C11 C16 -178.5(3) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C5 N4 C4 C2 64.7(4) . . . . ?
C5 N4 C16 C15 178.8(3) . . . . ?
C5 N4 C16 C11 -1.4(3) . . . . ?
C5 C10 C11 C16 0.7(3) . . . . ?
C5 C10 C11 C12 179.9(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C10 C9 C8 C7 1.1(5) . . . . ?
C10 C5 C6 C7 0.9(4) . . . . ?
C44 C43 C45 C46 -177.0(3) . . . . ?
C15 C16 C11 C12 0.9(5) . . . . ?
C15 C16 C11 C10 -179.7(3) . . . . ?
C20 C18 C17 N1 -180.0(3) . . . . ?
C20 C18 C17 C24 -0.4(5) . . . . ?
C40 C41 C36 C35 -178.4(3) . . . . ?
C40 C41 C36 C37 1.6(4) . . . . ?
C11 C16 C15 C14 -0.3(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C6 C5 C10 C11 179.9(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C8 C9 C10 C5 -0.3(5) . . . . ?
C8 C9 C10 C11 178.8(3) . . . . ?
C13 C12 C11 C16 -0.6(5) . . . . ?
C13 C12 C11 C10 -179.8(3) . . . . ?
C24 C23 C21 C20 0.5(5) . . . . ?
C24 C23 C21 C22 -179.8(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2182803'
loop_
_audit_author_name
_audit_author_address
'Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C26 H21 N4'
_chemical_formula_sum            'C26 H21 I N4'
_chemical_formula_weight         516.388
_chemical_oxdiff_formula         CHNI
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.2137(3)
_cell_length_b                   27.0679(10)
_cell_length_c                   22.9078(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.190(3)
_cell_angle_gamma                90
_cell_volume                     4473.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10864
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      28.6050
_cell_measurement_theta_min      2.9460
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             2061.886
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.016
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.9632
_diffrn_reflns_Laue_measured_fraction_max 0.8280
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38669
_diffrn_reflns_point_group_measured_fraction_full 0.9632
_diffrn_reflns_point_group_measured_fraction_max 0.8280
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.82
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9632
_diffrn_measured_fraction_theta_max 0.8280
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -14.00   0.50   18.62    --    7.20 -60.00-142.00   54
  2  ω     27.00  52.00   0.50   18.62    --    7.20  68.00 140.00   50
  3  ω     50.00  75.00   0.50   18.62    --    7.20  77.00 -90.00   50
  4  ω     62.00  97.00   0.50   18.62    --    7.20  77.00-150.00   70
  5  ω    -79.00  22.00   0.50   18.62    --    7.20 -38.00  60.00  202
  6  ω    -67.00 -42.00   0.50   18.62    --    7.20 -57.00 150.00   50
  7  ω    -50.00 -24.00   0.50   18.62    --    7.20 -38.00 -30.00   52
  8  ω     52.00  96.00   0.50   18.62    --    7.20  77.00-180.00   88
;
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218429000
_diffrn_orient_matrix_UB_12      0.0249013000
_diffrn_orient_matrix_UB_13      -0.0067988000
_diffrn_orient_matrix_UB_21      -0.0655195000
_diffrn_orient_matrix_UB_22      -0.0004542000
_diffrn_orient_matrix_UB_23      -0.0231467000
_diffrn_orient_matrix_UB_31      -0.0699369000
_diffrn_orient_matrix_UB_32      0.0081936000
_diffrn_orient_matrix_UB_33      0.0194104000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                7479
_reflns_number_total             9968
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8744
_refine_diff_density_min         -0.7494
_refine_diff_density_rms         0.1095
_refine_ls_d_res_high            0.7297
_refine_ls_d_res_low             7.2137
_refine_ls_goodness_of_fit_ref   1.0221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.0221
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+2.3677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0800
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C9(H9), C35(H35), C14(H14), C50(H50), C27(H27), C19(H19), C15(H15),
 C18(H18), C49(H49), C24(H24), C41(H41), C20(H20), C40(H40), C38(H38), C34(H34),
  C33(H33), C1(H1), C48(H48), C45(H45), C46(H46), C32(H32), C13(H13), C6(H6),
 C23(H23), C22(H22), C7(H7), C44(H44), C12(H12), C8(H8), C25(H25), C39(H39)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
I1 I 1.05982(3) 0.743375(8) 0.665238(8) 0.05087(7) Uani 1.000000 .
I2 I 1.41180(3) 0.782018(8) 0.415403(8) 0.04919(7) Uani 1.000000 .
N6 N 0.7454(3) 0.71176(8) 0.53562(10) 0.0399(5) Uani 1.000000 .
N7 N 0.8979(3) 0.71834(7) 0.50443(9) 0.0356(5) Uani 1.000000 .
N4 N 0.5929(3) 0.87406(8) 0.21562(10) 0.0447(6) Uani 1.000000 .
C36 C 1.0124(4) 0.94136(9) 0.45190(12) 0.0391(6) Uani 1.000000 .
N3 N 0.7839(3) 0.76797(8) 0.29941(9) 0.0339(5) Uani 1.000000 .
N1 N 0.5755(3) 0.72121(8) 0.26958(9) 0.0358(5) Uani 1.000000 .
C51 C 0.7412(4) 0.64632(10) 0.42343(11) 0.0442(7) Uani 1.000000 .
H51 H 0.6703(4) 0.67412(10) 0.43174(11) 0.0530(8) Uiso 1.000000 R
N8 N 0.9012(3) 0.87691(8) 0.50483(10) 0.0416(5) Uani 1.000000 .
N2 N 0.7265(3) 0.72198(8) 0.30282(9) 0.0383(5) Uani 1.000000 .
C11 C 0.3479(4) 0.92239(9) 0.18935(12) 0.0415(7) Uani 1.000000 .
C9 C 0.5025(6) 0.95169(11) 0.09212(13) 0.0589(9) Uani 1.000000 .
H9 H 0.4051(6) 0.97140(11) 0.07916(13) 0.0707(11) Uiso 1.000000 R
C35 C 1.0022(5) 0.97828(11) 0.40963(13) 0.0490(7) Uani 1.000000 .
H35 H 1.0988(5) 1.00072(11) 0.40522(13) 0.0588(9) Uiso 1.000000 R
C28 C 0.8061(4) 0.79185(9) 0.52530(10) 0.0325(6) Uani 1.000000 .
C14 C 0.1563(5) 0.90539(11) 0.29167(15) 0.0538(8) Uani 1.000000 .
H14 H 0.0913(5) 0.90092(11) 0.32626(15) 0.0645(9) Uiso 1.000000 R
C10 C 0.4873(4) 0.92529(10) 0.14471(12) 0.0452(7) Uani 1.000000 .
C37 C 1.1465(4) 0.92902(9) 0.49648(12) 0.0393(6) Uani 1.000000 .
C16 C 0.4203(4) 0.89150(9) 0.23333(12) 0.0401(6) Uani 1.000000 .
C52 C 0.9203(4) 0.64133(9) 0.44799(11) 0.0381(6) Uani 1.000000 .
C50 C 0.6722(5) 0.61055(11) 0.38765(13) 0.0516(8) Uani 1.000000 .
H50 H 0.5541(5) 0.61417(11) 0.37186(13) 0.0619(9) Uiso 1.000000 R
C5 C 0.6371(4) 0.89555(10) 0.16215(12) 0.0429(7) Uani 1.000000 .
C27 C 0.9406(4) 0.76641(9) 0.49715(11) 0.0351(6) Uani 1.000000 .
H27 H 1.0412(4) 0.77939(9) 0.47704(11) 0.0421(7) Uiso 1.000000 R
C19 C 0.1857(5) 0.63558(12) 0.29186(14) 0.0567(8) Uani 1.000000 .
H19 H 0.0654(5) 0.63681(12) 0.30625(14) 0.0681(10) Uiso 1.000000 R
C15 C 0.3260(4) 0.88269(10) 0.28481(13) 0.0477(7) Uani 1.000000 .
H15 H 0.3751(4) 0.86228(10) 0.31363(13) 0.0572(9) Uiso 1.000000 R
C31 C 0.8629(4) 0.90865(9) 0.45833(11) 0.0376(6) Uani 1.000000 .
C18 C 0.2949(4) 0.67857(11) 0.29035(13) 0.0482(7) Uani 1.000000 .
H18 H 0.2490(4) 0.70816(11) 0.30503(13) 0.0578(8) Uiso 1.000000 R
C49 C 0.7759(5) 0.56856(12) 0.37428(14) 0.0604(9) Uani 1.000000 .
H49 H 0.7264(5) 0.54453(12) 0.34976(14) 0.0725(11) Uiso 1.000000 R
C29 C 0.5264(4) 0.76438(11) 0.58319(13) 0.0476(7) Uani 1.000000 .
H29a H 0.4326(10) 0.7804(7) 0.5601(3) 0.0713(11) Uiso 1.000000 GR
H29b H 0.4812(16) 0.73297(13) 0.5964(7) 0.0713(11) Uiso 1.000000 GR
H29c H 0.5564(7) 0.7847(6) 0.6163(5) 0.0713(11) Uiso 1.000000 GR
C24 C 0.7850(5) 0.58630(13) 0.19655(14) 0.0605(9) Uani 1.000000 .
H24 H 0.8992(5) 0.58491(13) 0.17792(14) 0.0727(11) Uiso 1.000000 R
C41 C 1.1617(4) 0.87086(11) 0.57736(13) 0.0482(7) Uani 1.000000 .
H41 H 1.1110(4) 0.84510(11) 0.59891(13) 0.0578(9) Uiso 1.000000 R
C20 C 0.2566(5) 0.59241(12) 0.27228(14) 0.0553(8) Uani 1.000000 .
H20 H 0.1853(5) 0.56386(12) 0.27493(14) 0.0664(10) Uiso 1.000000 R
C47 C 1.0280(4) 0.59877(10) 0.43375(13) 0.0445(7) Uani 1.000000 .
C40 C 1.3297(5) 0.89157(12) 0.59198(14) 0.0570(9) Uani 1.000000 .
H40 H 1.3926(5) 0.87975(12) 0.62462(14) 0.0684(10) Uiso 1.000000 R
C38 C 1.3177(4) 0.94825(11) 0.51173(14) 0.0504(7) Uani 1.000000 .
H38 H 1.3705(4) 0.97350(11) 0.48982(14) 0.0604(9) Uiso 1.000000 R
C34 C 0.8486(5) 0.98112(12) 0.37473(13) 0.0579(9) Uani 1.000000 .
H34 H 0.8409(5) 1.00580(12) 0.34658(13) 0.0694(10) Uiso 1.000000 R
C33 C 0.7045(5) 0.94792(12) 0.38061(14) 0.0553(8) Uani 1.000000 .
H33 H 0.6024(5) 0.95048(12) 0.35590(14) 0.0664(10) Uiso 1.000000 R
C1 C 0.5382(4) 0.76584(9) 0.24563(11) 0.0351(6) Uani 1.000000 .
H1 H 0.4395(4) 0.77390(9) 0.22118(11) 0.0421(7) Uiso 1.000000 R
C48 C 0.9473(5) 0.56267(11) 0.39672(14) 0.0572(9) Uani 1.000000 .
H48 H 1.0142(5) 0.53432(11) 0.38772(14) 0.0686(10) Uiso 1.000000 R
C45 C 1.2830(5) 0.62915(12) 0.49205(16) 0.0610(9) Uani 1.000000 .
H45 H 1.4035(5) 0.62571(12) 0.50604(16) 0.0732(11) Uiso 1.000000 R
C46 C 1.2085(5) 0.59415(12) 0.45624(16) 0.0592(9) Uani 1.000000 .
H46 H 1.2788(5) 0.56657(12) 0.44647(16) 0.0710(10) Uiso 1.000000 R
C42 C 1.0718(4) 0.89021(9) 0.52900(12) 0.0391(6) Uani 1.000000 .
C21 C 0.4355(4) 0.58951(10) 0.24795(12) 0.0452(7) Uani 1.000000 .
C32 C 0.7081(4) 0.91088(11) 0.42238(13) 0.0491(7) Uani 1.000000 .
H32 H 0.6110(4) 0.88851(11) 0.42612(13) 0.0589(9) Uiso 1.000000 R
C26 C 0.5447(4) 0.63310(9) 0.24394(11) 0.0370(6) Uani 1.000000 .
C13 C 0.0809(5) 0.93460(11) 0.24831(16) 0.0565(8) Uani 1.000000 .
H13 H -0.0352(5) 0.94876(11) 0.25381(16) 0.0678(10) Uiso 1.000000 R
C6 C 0.7967(5) 0.89118(11) 0.12914(14) 0.0541(8) Uani 1.000000 .
H6 H 0.8935(5) 0.87068(11) 0.14075(14) 0.0649(9) Uiso 1.000000 R
C23 C 0.6806(6) 0.54325(13) 0.20301(15) 0.0665(10) Uani 1.000000 .
H23 H 0.7282(6) 0.51328(13) 0.19002(15) 0.0798(12) Uiso 1.000000 R
C22 C 0.5118(6) 0.54465(12) 0.22787(14) 0.0600(9) Uani 1.000000 .
H22 H 0.4444(6) 0.51556(12) 0.23187(14) 0.0720(11) Uiso 1.000000 R
C3 C 0.9467(4) 0.78276(11) 0.33240(13) 0.0488(8) Uani 1.000000 .
H3a H 0.9931(18) 0.7550(2) 0.3541(7) 0.0732(11) Uiso 1.000000 GR
H3b H 1.0406(11) 0.7942(7) 0.30606(14) 0.0732(11) Uiso 1.000000 GR
H3c H 0.9143(8) 0.8088(5) 0.3589(7) 0.0732(11) Uiso 1.000000 GR
C7 C 0.8066(6) 0.91823(13) 0.07872(14) 0.0654(10) Uani 1.000000 .
H7 H 0.9135(6) 0.91651(13) 0.05625(14) 0.0785(12) Uiso 1.000000 R
C2 C 0.6752(4) 0.79649(9) 0.26480(10) 0.0324(5) Uani 1.000000 .
C43 C 1.0032(4) 0.67563(10) 0.48612(12) 0.0392(6) Uani 1.000000 .
C17 C 0.4664(4) 0.67659(9) 0.26751(11) 0.0375(6) Uani 1.000000 .
C44 C 1.1763(4) 0.67051(11) 0.50768(14) 0.0525(8) Uani 1.000000 .
H44 H 1.2249(4) 0.69424(11) 0.53279(14) 0.0630(9) Uiso 1.000000 R
C30 C 0.7668(4) 0.84562(9) 0.53328(13) 0.0436(7) Uani 1.000000 .
H30a H 0.6446(4) 0.85292(9) 0.51776(13) 0.0523(8) Uiso 1.000000 R
H30b H 0.7658(4) 0.85312(9) 0.57469(13) 0.0523(8) Uiso 1.000000 R
C4 C 0.7217(4) 0.84918(10) 0.25408(13) 0.0439(7) Uani 1.000000 .
H4a H 0.8448(4) 0.85102(10) 0.23731(13) 0.0526(8) Uiso 1.000000 R
H4b H 0.7248(4) 0.86645(10) 0.29117(13) 0.0526(8) Uiso 1.000000 R
C12 C 0.1745(4) 0.94311(11) 0.19715(15) 0.0531(8) Uani 1.000000 .
H12 H 0.1218(4) 0.96259(11) 0.16807(15) 0.0637(10) Uiso 1.000000 R
C8 C 0.6617(6) 0.94813(13) 0.06020(15) 0.0704(11) Uani 1.000000 .
H8 H 0.6730(6) 0.96594(13) 0.02568(15) 0.0844(13) Uiso 1.000000 R
C25 C 0.7211(4) 0.63062(11) 0.21731(12) 0.0478(7) Uani 1.000000 .
H25 H 0.7934(4) 0.65891(11) 0.21392(12) 0.0574(9) Uiso 1.000000 R
C39 C 1.4087(5) 0.92956(12) 0.55963(15) 0.0577(8) Uani 1.000000 .
H39 H 1.5234(5) 0.94235(12) 0.57047(15) 0.0693(10) Uiso 1.000000 R
N5 N 0.6919(3) 0.75700(8) 0.54788(9) 0.0341(5) Uani 1.000000 .


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
N6 N7 1.326(3) . ?
N6 N5 1.315(3) . ?
N7 C27 1.348(3) . ?
N7 C43 1.446(3) . ?
N4 C16 1.393(4) . ?
N4 C5 1.394(4) . ?
N4 C4 1.445(3) . ?
C36 C35 1.393(4) . ?
C36 C37 1.444(4) . ?
C36 C31 1.403(4) . ?
N3 N2 1.314(3) . ?
N3 C3 1.451(3) . ?
N3 C2 1.355(3) . ?
N1 N2 1.327(3) . ?
N1 C1 1.354(3) . ?
N1 C17 1.442(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.414(4) . ?
C51 C50 1.362(4) . ?
N8 C31 1.395(3) . ?
N8 C42 1.395(3) . ?
N8 C30 1.444(3) . ?
C11 C10 1.439(4) . ?
C11 C16 1.408(4) . ?
C11 C12 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(4) . ?
C9 C8 1.367(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.367(4) . ?
C28 C27 1.355(4) . ?
C28 C30 1.494(4) . ?
C28 N5 1.356(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C14 C13 1.380(5) . ?
C10 C5 1.404(4) . ?
C37 C38 1.384(4) . ?
C37 C42 1.397(4) . ?
C16 C15 1.384(4) . ?
C52 C47 1.428(4) . ?
C52 C43 1.407(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.395(5) . ?
C5 C6 1.385(4) . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.405(4) . ?
C19 C20 1.353(5) . ?
C15 H15 0.9300 . ?
C31 C32 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.346(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.347(5) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C29 N5 1.458(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.395(5) . ?
C24 C25 1.371(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.376(4) . ?
C41 C42 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(5) . ?
C47 C48 1.418(4) . ?
C47 C46 1.404(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.391(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.386(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(4) . ?
C48 H48 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.363(5) . ?
C45 C44 1.405(4) . ?
C46 H46 0.9300 . ?
C21 C26 1.422(4) . ?
C21 C22 1.411(4) . ?
C32 H32 0.9300 . ?
C26 C17 1.414(4) . ?
C26 C25 1.415(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.347(5) . ?
C22 H22 0.9300 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C2 C4 1.486(4) . ?
C43 C44 1.349(4) . ?
C44 H44 0.9300 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C25 H25 0.9300 . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 N6 N7 103.57(19) . . ?
C27 N7 N6 112.7(2) . . ?
C43 N7 N6 119.1(2) . . ?
C43 N7 C27 128.0(2) . . ?
C5 N4 C16 108.8(2) . . ?
C4 N4 C16 123.6(2) . . ?
C4 N4 C5 125.6(3) . . ?
C37 C36 C35 133.7(3) . . ?
C31 C36 C35 119.1(3) . . ?
C31 C36 C37 107.1(2) . . ?
C3 N3 N2 119.0(2) . . ?
C2 N3 N2 113.1(2) . . ?
C2 N3 C3 127.9(2) . . ?
C1 N1 N2 112.4(2) . . ?
C17 N1 N2 118.60(19) . . ?
C17 N1 C1 128.8(2) . . ?
C52 C51 H51 119.90(15) . . ?
C50 C51 H51 119.90(19) . . ?
C50 C51 C52 120.2(3) . . ?
C42 N8 C31 108.5(2) . . ?
C30 N8 C31 125.0(2) . . ?
C30 N8 C42 124.4(2) . . ?
N1 N2 N3 103.82(19) . . ?
C16 C11 C10 106.4(2) . . ?
C12 C11 C10 134.8(3) . . ?
C12 C11 C16 118.8(3) . . ?
C10 C9 H9 120.3(2) . . ?
C8 C9 H9 120.3(2) . . ?
C8 C9 C10 119.4(3) . . ?
H35 C35 C36 120.41(18) . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.41(19) . . ?
C30 C28 C27 133.6(2) . . ?
N5 C28 C27 105.4(2) . . ?
N5 C28 C30 121.0(2) . . ?
C15 C14 H14 119.29(19) . . ?
C13 C14 H14 119.3(2) . . ?
C13 C14 C15 121.4(3) . . ?
C9 C10 C11 133.9(3) . . ?
C5 C10 C11 107.8(2) . . ?
C5 C10 C9 118.3(3) . . ?
C38 C37 C36 133.4(3) . . ?
C42 C37 C36 107.0(2) . . ?
C42 C37 C38 119.6(3) . . ?
C11 C16 N4 108.8(2) . . ?
C15 C16 N4 129.2(3) . . ?
C15 C16 C11 122.0(3) . . ?
C47 C52 C51 118.9(2) . . ?
C43 C52 C51 124.8(2) . . ?
C43 C52 C47 116.3(3) . . ?
H50 C50 C51 119.45(19) . . ?
C49 C50 C51 121.1(3) . . ?
C49 C50 H50 119.45(19) . . ?
C10 C5 N4 108.1(3) . . ?
C6 C5 N4 129.6(3) . . ?
C6 C5 C10 122.3(3) . . ?
C28 C27 N7 105.5(2) . . ?
H27 C27 N7 127.24(15) . . ?
H27 C27 C28 127.24(15) . . ?
C18 C19 H19 120.17(19) . . ?
C20 C19 H19 120.2(2) . . ?
C20 C19 C18 119.7(3) . . ?
C16 C15 C14 117.4(3) . . ?
H15 C15 C14 121.32(19) . . ?
H15 C15 C16 121.32(17) . . ?
N8 C31 C36 108.5(2) . . ?
C32 C31 C36 121.9(3) . . ?
C32 C31 N8 129.6(3) . . ?
H18 C18 C19 120.25(19) . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.25(17) . . ?
H49 C49 C50 119.85(19) . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H49 119.85(19) . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
N5 C29 H29a 109.5 . . ?
N5 C29 H29b 109.5 . . ?
N5 C29 H29c 109.5 . . ?
C23 C24 H24 119.6(2) . . ?
C25 C24 H24 119.6(2) . . ?
C25 C24 C23 120.8(3) . . ?
C40 C41 H41 121.61(19) . . ?
C42 C41 H41 121.61(18) . . ?
C42 C41 C40 116.8(3) . . ?
H20 C20 C19 119.1(2) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.12(17) . . ?
C48 C47 C52 118.0(3) . . ?
C46 C47 C52 119.5(3) . . ?
C46 C47 C48 122.4(3) . . ?
H40 C40 C41 118.88(19) . . ?
C39 C40 C41 122.2(3) . . ?
C39 C40 H40 118.88(19) . . ?
H38 C38 C37 120.44(18) . . ?
C39 C38 C37 119.1(3) . . ?
C39 C38 H38 120.44(19) . . ?
H34 C34 C35 119.48(19) . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.48(18) . . ?
H33 C33 C34 119.15(18) . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.15(19) . . ?
H1 C1 N1 127.18(14) . . ?
C2 C1 N1 105.6(2) . . ?
C2 C1 H1 127.18(15) . . ?
C47 C48 C49 121.4(3) . . ?
H48 C48 C49 119.29(19) . . ?
H48 C48 C47 119.29(19) . . ?
C46 C45 H45 120.26(19) . . ?
C44 C45 H45 120.26(19) . . ?
C44 C45 C46 119.5(3) . . ?
C45 C46 C47 121.5(3) . . ?
H46 C46 C47 119.26(18) . . ?
H46 C46 C45 119.26(19) . . ?
C37 C42 N8 108.9(2) . . ?
C41 C42 N8 129.1(3) . . ?
C41 C42 C37 122.0(3) . . ?
C26 C21 C20 119.2(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 C26 118.4(3) . . ?
C33 C32 C31 117.0(3) . . ?
H32 C32 C31 121.48(17) . . ?
H32 C32 C33 121.48(19) . . ?
C17 C26 C21 116.4(3) . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 C17 124.4(3) . . ?
H13 C13 C14 119.4(2) . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.45(19) . . ?
H6 C6 C5 121.28(18) . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3(2) . . ?
H23 C23 C24 119.7(2) . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.7(2) . . ?
C23 C22 C21 121.1(3) . . ?
H22 C22 C21 119.5(2) . . ?
H22 C22 C23 119.5(2) . . ?
H3a C3 N3 109.5 . . ?
H3b C3 N3 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N3 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H7 C7 C6 119.0(2) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.0(2) . . ?
C1 C2 N3 105.0(2) . . ?
C4 C2 N3 120.9(2) . . ?
C4 C2 C1 134.0(2) . . ?
C52 C43 N7 119.0(2) . . ?
C44 C43 N7 117.5(2) . . ?
C44 C43 C52 123.4(3) . . ?
C18 C17 N1 117.1(2) . . ?
C26 C17 N1 119.4(2) . . ?
C26 C17 C18 123.4(3) . . ?
C43 C44 C45 119.7(3) . . ?
H44 C44 C45 120.14(19) . . ?
H44 C44 C43 120.14(17) . . ?
C28 C30 N8 112.8(2) . . ?
H30a C30 N8 109.02(15) . . ?
H30a C30 C28 109.02(15) . . ?
H30b C30 N8 109.02(15) . . ?
H30b C30 C28 109.02(15) . . ?
H30b C30 H30a 107.8 . . ?
C2 C4 N4 113.8(2) . . ?
H4a C4 N4 108.80(16) . . ?
H4a C4 C2 108.80(15) . . ?
H4b C4 N4 108.80(15) . . ?
H4b C4 C2 108.80(15) . . ?
H4b C4 H4a 107.7 . . ?
C13 C12 C11 119.3(3) . . ?
H12 C12 C11 120.35(18) . . ?
H12 C12 C13 120.35(19) . . ?
C7 C8 C9 120.7(3) . . ?
H8 C8 C9 119.6(2) . . ?
H8 C8 C7 119.6(2) . . ?
C26 C25 C24 119.7(3) . . ?
H25 C25 C24 120.2(2) . . ?
H25 C25 C26 120.16(16) . . ?
C38 C39 C40 120.2(3) . . ?
H39 C39 C40 119.91(19) . . ?
H39 C39 C38 119.91(19) . . ?
C28 N5 N6 112.8(2) . . ?
C29 N5 N6 119.2(2) . . ?
C29 N5 C28 128.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 N7 C27 C28 -0.3(2) . . . . ?
N6 N7 C43 C52 63.4(2) . . . . ?
N6 N7 C43 C44 -115.5(3) . . . . ?
N6 N5 C28 C27 -0.2(2) . . . . ?
N6 N5 C28 C30 178.6(2) . . . . ?
N7 C27 C28 C30 -178.4(2) . . . . ?
N7 C27 C28 N5 0.3(2) . . . . ?
N7 C43 C52 C51 3.0(3) . . . . ?
N7 C43 C52 C47 -177.1(2) . . . . ?
N7 C43 C44 C45 178.8(3) . . . . ?
N4 C16 C11 C10 -2.7(2) . . . . ?
N4 C16 C11 C12 178.6(2) . . . . ?
N4 C16 C15 C14 179.1(3) . . . . ?
N4 C5 C10 C11 0.8(2) . . . . ?
N4 C5 C10 C9 178.7(2) . . . . ?
N4 C5 C6 C7 -177.4(3) . . . . ?
N4 C4 C2 N3 179.2(2) . . . . ?
N4 C4 C2 C1 1.1(4) . . . . ?
C36 C35 C34 C33 -0.3(3) . . . . ?
C36 C37 C38 C39 176.3(3) . . . . ?
C36 C37 C42 N8 2.4(2) . . . . ?
C36 C37 C42 C41 -176.8(2) . . . . ?
C36 C31 N8 C42 1.7(2) . . . . ?
C36 C31 N8 C30 165.6(2) . . . . ?
C36 C31 C32 C33 -1.9(3) . . . . ?
N3 N2 N1 C1 -0.0(2) . . . . ?
N3 N2 N1 C17 -174.65(19) . . . . ?
N3 C2 C1 N1 -0.6(2) . . . . ?
N1 C1 C2 C4 177.8(2) . . . . ?
N1 C17 C18 C19 -177.2(2) . . . . ?
N1 C17 C26 C21 174.6(2) . . . . ?
N1 C17 C26 C25 -5.3(3) . . . . ?
C51 C52 C47 C48 -1.8(3) . . . . ?
C51 C52 C47 C46 177.8(3) . . . . ?
C51 C52 C43 C44 -178.2(3) . . . . ?
C51 C50 C49 C48 -0.0(4) . . . . ?
N8 C31 C32 C33 177.6(3) . . . . ?
N8 C42 C37 C38 -179.1(2) . . . . ?
N8 C42 C41 C40 -179.3(3) . . . . ?
N8 C30 C28 C27 0.1(3) . . . . ?
N8 C30 C28 N5 -178.5(2) . . . . ?
C11 C10 C9 C8 176.5(4) . . . . ?
C11 C10 C5 C6 -178.5(2) . . . . ?
C11 C16 C15 C14 0.1(3) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C9 C10 C5 C6 -0.6(3) . . . . ?
C9 C8 C7 C6 0.1(4) . . . . ?
C35 C34 C33 C32 0.9(4) . . . . ?
C10 C5 C6 C7 1.7(3) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C37 C42 C41 C40 -0.2(3) . . . . ?
C52 C47 C48 C49 1.6(3) . . . . ?
C52 C47 C46 C45 0.8(3) . . . . ?
C52 C43 C44 C45 0.0(3) . . . . ?
C50 C49 C48 C47 -0.7(4) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C19 C18 C17 C26 0.6(3) . . . . ?
C19 C20 C21 C26 0.1(4) . . . . ?
C19 C20 C21 C22 179.4(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C18 C17 C26 C21 -3.1(3) . . . . ?
C18 C17 C26 C25 177.0(3) . . . . ?
C49 C48 C47 C46 -178.0(3) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C24 C25 C26 C17 179.1(3) . . . . ?
C41 C40 C39 C38 1.0(4) . . . . ?
C20 C21 C26 C17 2.7(3) . . . . ?
C20 C21 C26 C25 -177.4(2) . . . . ?
C20 C21 C22 C23 177.7(3) . . . . ?
C47 C46 C45 C44 1.0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.232
_oxdiff_exptl_absorpt_empirical_full_min 0.205
