# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_out31a
_database_code_depnum_ccdc_archive 'CCDC 2093837'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AandM University
United States of America
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2018-02-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Cl2 Cu2 N6'
_chemical_formula_sum            'C24 H36 Cl2 Cu2 N6'
_chemical_formula_weight         606.57
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   21.9310(5)
_cell_length_b                   9.5330(2)
_cell_length_c                   13.5026(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.5570(10)
_cell_angle_gamma                90
_cell_volume                     2783.78(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.108
_cell_measurement_theta_min      4.088
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.468
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8207. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64056
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.161
_diffrn_reflns_theta_min         4.088
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4601
_reflns_number_total             5293
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.076
_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)+(0.0296P)²+2.4591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C4(H4A), C2(H2), C3(H3A), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C24(H24A,H24B,H24C), C11(H11A,H11B,H11C),
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07717(2) 0.45628(3) 0.37330(2) 0.01616(8) Uani 1 1 d . . . . .
Cu2 Cu 0.41666(2) 0.47237(3) 0.31918(2) 0.01961(8) Uani 1 1 d . . . . .
Cl1 Cl 0.11040(2) 0.25008(5) 0.37384(4) 0.02443(12) Uani 1 1 d . . . . .
Cl2 Cl 0.36415(2) 0.58365(6) 0.20040(4) 0.02749(13) Uani 1 1 d . . . . .
N1 N 0.05277(7) 0.64634(17) 0.37807(11) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.15750(7) 0.68510(17) 0.37730(12) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.24729(7) 0.62067(18) 0.33057(12) 0.0149(3) Uani 1 1 d . . . . .
H3 H 0.268609 0.602906 0.282244 0.018 Uiso 1 1 calc R . . . .
N5 N 0.36237(8) 0.33806(18) 0.46500(13) 0.0198(4) Uani 1 1 d . . . . .
N6 N 0.45970(8) 0.35612(18) 0.42117(13) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.25889(8) 0.34597(18) 0.42873(13) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.223894 0.309812 0.397981 0.021 Uiso 1 1 calc R . . . .
C7 C 0.18803(9) 0.66168(19) 0.30477(14) 0.0129(4) Uani 1 1 d . . . . .
C4 C 0.08889(9) 0.8833(2) 0.37847(14) 0.0145(4) Uani 1 1 d . . . . .
H4A H 0.121580 0.947751 0.375417 0.017 Uiso 1 1 calc R . . . .
C5 C 0.09909(9) 0.7397(2) 0.37356(13) 0.0136(4) Uani 1 1 d . . . . .
C1 C -0.00505(9) 0.6938(2) 0.38470(14) 0.0149(4) Uani 1 1 d . . . . .
C2 C -0.01667(9) 0.8354(2) 0.39120(15) 0.0167(4) Uani 1 1 d . . . . .
H2 H -0.056818 0.867291 0.397941 0.020 Uiso 1 1 calc R . . . .
C12 C 0.27791(9) 0.6042(2) 0.43373(14) 0.0149(4) Uani 1 1 d . . . . .
H12A H 0.269967 0.688621 0.472312 0.018 Uiso 1 1 calc R . . . .
H12B H 0.323076 0.597930 0.434814 0.018 Uiso 1 1 calc R . . . .
C14 C 0.31215(9) 0.2797(2) 0.42080(15) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.09576(9) 0.6903(2) 0.16247(14) 0.0175(4) Uani 1 1 d . . . . .
H9A H 0.075249 0.611094 0.189514 0.026 Uiso 1 1 calc GR . . . .
H9B H 0.084181 0.692320 0.089192 0.026 Uiso 1 1 calc GR . . . .
H9C H 0.082927 0.778057 0.190731 0.026 Uiso 1 1 calc GR . . . .
C19 C 0.42241(9) 0.2919(2) 0.47872(16) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.03079(9) 0.9312(2) 0.38783(15) 0.0168(4) Uani 1 1 d . . . . .
H3A H 0.023218 1.028971 0.391941 0.020 Uiso 1 1 calc R . . . .
C8 C 0.16600(9) 0.6738(2) 0.19056(14) 0.0157(4) Uani 1 1 d . . . . .
C13 C 0.25674(9) 0.4742(2) 0.48571(14) 0.0152(4) Uani 1 1 d . . . . .
H13A H 0.283342 0.463075 0.552033 0.018 Uiso 1 1 calc R . . . .
H13B H 0.213848 0.489388 0.497414 0.018 Uiso 1 1 calc R . . . .
C23 C 0.52126(9) 0.3277(2) 0.43660(16) 0.0208(4) Uani 1 1 d . . . . .
C6 C -0.05496(9) 0.5859(2) 0.38070(15) 0.0197(4) Uani 1 1 d . . . . .
H6A H -0.067748 0.554911 0.311166 0.030 Uiso 1 1 calc GR . . . .
H6B H -0.090472 0.626794 0.405769 0.030 Uiso 1 1 calc GR . . . .
H6C H -0.039344 0.505510 0.422561 0.030 Uiso 1 1 calc GR . . . .
C15 C 0.30358(10) 0.1441(2) 0.35750(16) 0.0210(4) Uani 1 1 d . . . . .
C20 C 0.44675(11) 0.1989(2) 0.55497(18) 0.0269(5) Uani 1 1 d . . . . .
H20 H 0.420745 0.156179 0.595960 0.032 Uiso 1 1 calc R . . . .
C21 C 0.50900(11) 0.1703(3) 0.56967(18) 0.0295(5) Uani 1 1 d . . . . .
H21 H 0.526210 0.106300 0.620644 0.035 Uiso 1 1 calc R . . . .
C24 C 0.55913(10) 0.4011(2) 0.36971(17) 0.0263(5) Uani 1 1 d . . . . .
H24A H 0.567702 0.336475 0.317291 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.598215 0.432490 0.409565 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.536254 0.482490 0.338522 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.54687(10) 0.2346(3) 0.51030(18) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.589907 0.214809 0.520278 0.032 Uiso 1 1 calc R . . . .
C11 C 0.18432(11) 0.5400(3) 0.13892(17) 0.0319(6) Uani 1 1 d . . . . .
H11A H 0.229449 0.535158 0.145503 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.165992 0.542009 0.067617 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.169181 0.457492 0.170754 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.26073(12) 0.1747(2) 0.25782(17) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.219162 0.196558 0.271024 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.258864 0.092143 0.214136 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.276829 0.254791 0.224721 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.19682(11) 0.8024(3) 0.15274(17) 0.0336(6) Uani 1 1 d . . . . .
H10A H 0.184898 0.886521 0.186639 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.183479 0.811910 0.080109 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.241846 0.791302 0.167235 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.27371(12) 0.0332(2) 0.41660(18) 0.0313(5) Uani 1 1 d . . . . .
H17A H 0.300912 0.014355 0.480449 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.267386 -0.053558 0.377255 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.233780 0.067888 0.429823 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.36421(12) 0.0870(3) 0.3326(2) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.383172 0.157390 0.294396 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.356030 0.001395 0.292343 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.392381 0.065457 0.394944 0.063 Uiso 1 1 calc GR . . . .


_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 2.0961(6) . ?
Cu1 N1 1.8934(16) . ?
Cu2 Cl2 2.1001(6) . ?
Cu2 N6 1.8932(17) . ?
N1 C5 1.359(3) . ?
N1 C1 1.363(2) . ?
N2 C7 1.294(2) . ?
N2 C5 1.376(2) . ?
N3 H3 0.8800 . ?
N3 C7 1.347(2) . ?
N3 C12 1.451(2) . ?
N5 C14 1.289(3) . ?
N5 C19 1.371(3) . ?
N6 C19 1.363(3) . ?
N6 C23 1.359(3) . ?
N4 H4 0.8800 . ?
N4 C14 1.348(3) . ?
N4 C13 1.450(2) . ?
C7 C8 1.542(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C3 1.379(3) . ?
C1 C2 1.380(3) . ?
C1 C6 1.496(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(3) . ?
C14 C15 1.544(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.532(3) . ?
C19 C20 1.396(3) . ?
C3 H3A 0.9500 . ?
C8 C11 1.539(3) . ?
C8 C10 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 C24 1.498(3) . ?
C23 C22 1.381(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 C18 1.536(3) . ?
C15 C17 1.535(3) . ?
C15 C16 1.525(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
N1 Cu1 Cl1 175.87(5) . . ?
N6 Cu2 Cl2 174.37(6) . . ?
C5 N1 Cu1 114.02(13) . . ?
C5 N1 C1 119.76(17) . . ?
C1 N1 Cu1 126.22(13) . . ?
C7 N2 C5 129.28(17) . . ?
C7 N3 H3 118.2 . . ?
C7 N3 C12 123.56(16) . . ?
C12 N3 H3 118.2 . . ?
C14 N5 C19 130.66(19) . . ?
C19 N6 Cu2 113.80(13) . . ?
C23 N6 Cu2 126.23(15) . . ?
C23 N6 C19 119.86(18) . . ?
C14 N4 H4 118.6 . . ?
C14 N4 C13 122.87(17) . . ?
C13 N4 H4 118.6 . . ?
N2 C7 N3 116.91(17) . . ?
N2 C7 C8 128.93(17) . . ?
N3 C7 C8 114.15(16) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C3 C4 C5 119.24(18) . . ?
N1 C5 N2 116.70(17) . . ?
N1 C5 C4 120.98(18) . . ?
N2 C5 C4 121.78(18) . . ?
N1 C1 C2 120.83(18) . . ?
N1 C1 C6 116.93(18) . . ?
C2 C1 C6 122.20(18) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.55(18) . . ?
C3 C2 H2 120.2 . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
N3 C12 C13 113.58(16) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
N5 C14 N4 116.47(18) . . ?
N5 C14 C15 129.36(18) . . ?
N4 C14 C15 114.16(18) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N5 C19 C20 123.0(2) . . ?
N6 C19 N5 115.63(19) . . ?
N6 C19 C20 120.89(19) . . ?
C4 C3 C2 119.58(18) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C9 C8 C7 112.98(16) . . ?
C9 C8 C11 107.48(17) . . ?
C11 C8 C7 109.22(17) . . ?
C10 C8 C7 108.16(16) . . ?
C10 C8 C9 108.48(17) . . ?
C10 C8 C11 110.52(19) . . ?
N4 C13 C12 113.55(16) . . ?
N4 C13 H13A 108.9 . . ?
N4 C13 H13B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N6 C23 C24 116.77(19) . . ?
N6 C23 C22 120.9(2) . . ?
C22 C23 C24 122.3(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C15 C14 109.06(17) . . ?
C17 C15 C14 108.18(17) . . ?
C17 C15 C18 109.54(19) . . ?
C16 C15 C14 112.99(18) . . ?
C16 C15 C18 107.7(2) . . ?
C16 C15 C17 109.4(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 Cl2 0.88 2.53 3.3583(17) 156.6 . yes
N4 H4 Cl1 0.88 2.52 3.3449(17) 156.1 . yes

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 N1 C5 N2 -6.8(2) . . . . ?
Cu1 N1 C5 C4 -178.57(14) . . . . ?
Cu1 N1 C1 C2 177.69(14) . . . . ?
Cu1 N1 C1 C6 -4.5(2) . . . . ?
Cu2 N6 C19 N5 -10.1(2) . . . . ?
Cu2 N6 C19 C20 177.78(16) . . . . ?
Cu2 N6 C23 C24 3.3(3) . . . . ?
Cu2 N6 C23 C22 -176.31(16) . . . . ?
N1 C1 C2 C3 2.0(3) . . . . ?
N2 C7 C8 C9 -11.8(3) . . . . ?
N2 C7 C8 C11 -131.4(2) . . . . ?
N2 C7 C8 C10 108.3(2) . . . . ?
N3 C7 C8 C9 168.01(17) . . . . ?
N3 C7 C8 C11 48.4(2) . . . . ?
N3 C7 C8 C10 -71.9(2) . . . . ?
N3 C12 C13 N4 51.1(2) . . . . ?
N5 C14 C15 C18 -129.8(2) . . . . ?
N5 C14 C15 C17 111.1(2) . . . . ?
N5 C14 C15 C16 -10.2(3) . . . . ?
N5 C19 C20 C21 -173.1(2) . . . . ?
N6 C19 C20 C21 -1.5(3) . . . . ?
N6 C23 C22 C21 -0.5(3) . . . . ?
N4 C14 C15 C18 49.1(2) . . . . ?
N4 C14 C15 C17 -70.0(2) . . . . ?
N4 C14 C15 C16 168.7(2) . . . . ?
C7 N2 C5 N1 100.1(2) . . . . ?
C7 N2 C5 C4 -88.3(3) . . . . ?
C7 N3 C12 C13 73.2(2) . . . . ?
C5 N1 C1 C2 -2.8(3) . . . . ?
C5 N1 C1 C6 175.02(17) . . . . ?
C5 N2 C7 N3 173.34(19) . . . . ?
C5 N2 C7 C8 -6.8(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C1 N1 C5 N2 173.58(16) . . . . ?
C1 N1 C5 C4 1.8(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C12 N3 C7 N2 -1.0(3) . . . . ?
C12 N3 C7 C8 179.15(17) . . . . ?
C14 N5 C19 N6 106.6(3) . . . . ?
C14 N5 C19 C20 -81.4(3) . . . . ?
C14 N4 C13 C12 74.4(2) . . . . ?
C19 N5 C14 N4 173.4(2) . . . . ?
C19 N5 C14 C15 -7.8(4) . . . . ?
C19 N6 C23 C24 179.39(18) . . . . ?
C19 N6 C23 C22 -0.2(3) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 N2 -171.46(17) . . . . ?
C13 N4 C14 N5 -1.6(3) . . . . ?
C13 N4 C14 C15 179.35(17) . . . . ?
C23 N6 C19 N5 173.36(18) . . . . ?
C23 N6 C19 C20 1.2(3) . . . . ?
C6 C1 C2 C3 -175.68(18) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C24 C23 C22 C21 180.0(2) . . . . ?

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

data_stuf593
_database_code_depnum_ccdc_archive 'CCDC 2093838'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AandM University
United States of America
;
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;




# start Validation Reply Form
_vrf_PLAT971_stuf593             
;
PROBLEM: Check Calcd Residual Density  0.71A From     Au1       3.71 eA-3  
RESPONSE: The compound contains very strong scatterers Au and Cl. The 
crystal used was a very thin plate. Our efforts to increase the 
order of spherical harmonic correction in SADABS did not reduce the
residual electron density close to the heavy Au. No efforts were made
to collect data at higher resolution nor with increased redundancy
to decrease the residual electron density.
;
# end Validation Reply Form











_audit_creation_date             2016-10-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Au2 Cl2 N6'
_chemical_formula_sum            'C24 H36 Au2 Cl2 N6'
_chemical_formula_weight         873.42
_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 0.0040 0.0020 '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 -3.0630 10.1140 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.294(2)
_cell_length_b                   7.6496(8)
_cell_length_c                   19.769(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.371(5)
_cell_angle_gamma                90
_cell_volume                     2754.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.157
_cell_measurement_theta_min      3.149
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.074
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.2997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0909 after correction.
The Ratio of minimum to maximum transmission is 0.7055.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   
;
Intensity data were collected at 100K on a D8 goniostat 
equipped with a Bruker PHOTON100 CMOS detector at 
Beamline 11.3.1 at the Advanced Light Source (Lawrence 
Berkeley National Laboratory) using synchrotron radiation 
tuned to ?=0.7749Å. For data collection frames were 
measured for a duration of 1-s at 0.5o intervals of ?. 
The data frames were collected using the program APEX3 
and processed using the program SAINT routine within APEX3. 
The data were corrected for absorption and beam corrections 
based on the multi-scan technique as implemented in SADABS.

Please note that the DISP values were obtained using
the DISP program in WINGX. The actual values used 
are given in the .ins file below in the CIF file.


Acknowledgements
Crystallographic data were collected through the SCrALS 
(Service Crystallography at Advanced Light Source) 
program at the Small-Crystal Crystallography Beamline 
11.3.1 at the Advanced Light Source (ALS), Lawrence 
Berkeley National Laboratory. The ALS is supported by 
the U.S. Department of Energy, Office of Energy 
Sciences Materials Sciences Division, under contract 
DE-AC02-05CH11231



;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23380
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         31.303
_diffrn_reflns_theta_min         3.149
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_method       'φ and ω scans'


_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'

_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   synchrotron
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3157
_reflns_number_total             3420
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.328
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.054
_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)+(0.0453P)²+13.4656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.46792(2) 0.29090(2) 0.55566(2) 0.02252(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36273(6) 0.39858(16) 0.59024(6) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.5639(2) 0.1887(5) 0.5301(2) 0.0215(7) Uani 1 1 d . . . . .
N2 N 0.59355(19) 0.1551(5) 0.6467(2) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.5810(2) 0.2483(6) 0.7522(2) 0.0262(8) Uani 1 1 d . . . . .
H3 H 0.5893 0.3283 0.7840 0.031 Uiso 1 1 calc R . . . .
C1 C 0.5794(2) 0.1628(6) 0.4643(2) 0.0238(9) Uani 1 1 d . . . . .
C2 C 0.6439(3) 0.0869(7) 0.4502(2) 0.0277(9) Uani 1 1 d . . . . .
H2 H 0.6543 0.0717 0.4044 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6944(2) 0.0316(7) 0.5033(2) 0.0301(10) Uani 1 1 d . . . . .
H3A H 0.7387 -0.0244 0.4938 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6797(2) 0.0589(7) 0.5693(2) 0.0271(9) Uani 1 1 d . . . . .
H4 H 0.7135 0.0221 0.6059 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6140(2) 0.1415(6) 0.5820(2) 0.0227(8) Uani 1 1 d . . . . .
C6 C 0.5225(3) 0.2197(6) 0.4097(3) 0.0269(10) Uani 1 1 d . . . . .
H6A H 0.4787 0.1465 0.4108 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.5420 0.2079 0.3654 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.5096 0.3421 0.4170 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.6076(2) 0.2751(6) 0.6917(2) 0.0230(9) Uani 1 1 d . . . . .
C8 C 0.6524(2) 0.4440(6) 0.6872(2) 0.0240(8) Uani 1 1 d . . . . .
C9 C 0.6602(3) 0.4986(7) 0.6135(3) 0.0305(10) Uani 1 1 d . . . . .
H9A H 0.6870 0.4080 0.5910 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.6871 0.6093 0.6131 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.6113 0.5133 0.5893 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.7290(2) 0.4114(7) 0.7236(3) 0.0324(11) Uani 1 1 d . . . . .
H10A H 0.7244 0.3749 0.7705 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.7579 0.5193 0.7237 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.7537 0.3193 0.6998 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.6146(3) 0.5963(7) 0.7219(2) 0.0288(9) Uani 1 1 d . . . . .
H11A H 0.5624 0.5992 0.7054 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.6377 0.7071 0.7109 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.6198 0.5790 0.7712 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.5392(2) 0.0941(6) 0.7675(2) 0.0256(9) Uani 1 1 d . . . . .
H12A H 0.5370 0.0868 0.8173 0.031 Uiso 1 1 calc R . . . .
H12B H 0.5652 -0.0111 0.7531 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2573(11) . ?
Au1 N1 2.028(4) . ?
N1 C1 1.372(6) . ?
N1 C5 1.359(6) . ?
N2 C5 1.370(6) . ?
N2 C7 1.286(6) . ?
N3 H3 0.8800 . ?
N3 C7 1.349(6) . ?
N3 C12 1.452(6) . ?
C1 C2 1.366(6) . ?
C1 C6 1.493(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.537(6) . ?
C8 C9 1.536(7) . ?
C8 C10 1.535(6) . ?
C8 C11 1.547(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C12 1.534(9) 2_656 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 Cl1 176.66(12) . . ?
C1 N1 Au1 123.5(3) . . ?
C5 N1 Au1 117.0(3) . . ?
C5 N1 C1 119.5(4) . . ?
C7 N2 C5 130.2(4) . . ?
C7 N3 H3 118.4 . . ?
C7 N3 C12 123.3(4) . . ?
C12 N3 H3 118.4 . . ?
N1 C1 C6 116.9(4) . . ?
C2 C1 N1 121.0(4) . . ?
C2 C1 C6 122.2(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 117.4(4) . . ?
N1 C5 C4 120.9(4) . . ?
N2 C5 C4 121.0(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 N3 116.1(4) . . ?
N2 C7 C8 129.3(4) . . ?
N3 C7 C8 114.6(4) . . ?
C7 C8 C11 110.2(4) . . ?
C9 C8 C7 112.3(4) . . ?
C9 C8 C11 107.5(4) . . ?
C10 C8 C7 107.8(4) . . ?
C10 C8 C9 109.1(4) . . ?
C10 C8 C11 110.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C12 113.2(3) . 2_656 ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C12 C12 H12A 108.9 2_656 . ?
C12 C12 H12B 108.9 2_656 . ?
H12A C12 H12B 107.8 . . ?

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
Au1 N1 C1 C2 -177.3(3) . . . . ?
Au1 N1 C1 C6 2.0(6) . . . . ?
Au1 N1 C5 N2 4.6(5) . . . . ?
Au1 N1 C5 C4 175.6(3) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
N2 C7 C8 C9 20.1(7) . . . . ?
N2 C7 C8 C10 -100.1(6) . . . . ?
N2 C7 C8 C11 139.9(5) . . . . ?
N3 C7 C8 C9 -161.6(4) . . . . ?
N3 C7 C8 C10 78.2(5) . . . . ?
N3 C7 C8 C11 -41.8(5) . . . . ?
C1 N1 C5 N2 -174.3(4) . . . . ?
C1 N1 C5 C4 -3.3(6) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 N1 2.5(7) . . . . ?
C3 C4 C5 N2 173.2(5) . . . . ?
C5 N1 C1 C2 1.4(7) . . . . ?
C5 N1 C1 C6 -179.2(4) . . . . ?
C5 N2 C7 N3 -178.2(4) . . . . ?
C5 N2 C7 C8 0.0(8) . . . . ?
C6 C1 C2 C3 -178.2(4) . . . . ?
C7 N2 C5 N1 -99.5(6) . . . . ?
C7 N2 C5 C4 89.5(6) . . . . ?
C7 N3 C12 C12 -73.7(6) . . . 2_656 ?
C12 N3 C7 N2 0.5(7) . . . . ?
C12 N3 C7 C8 -178.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d8-2692_a
_database_code_depnum_ccdc_archive 'CCDC 2101719'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H97 Ag3 Cl3 N17'
_chemical_formula_weight         1642.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.2306(17)
_cell_length_b                   17.1928(17)
_cell_length_c                   16.4118(16)
_cell_angle_alpha                90
_cell_angle_beta                 117.364(3)
_cell_angle_gamma                90
_cell_volume                     4067.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      23.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32126
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         23.316
_diffrn_reflns_theta_full        23.316
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5853
_reflns_number_gt                5204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+20.3762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2088 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.073(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5853
_refine_ls_number_parameters     437
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.2073
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.69334(9) 0.0000 0.0635(6) Uani 1 2 d S T P . .
Ag2 Ag 0.09007(9) 0.44008(10) 0.48632(8) 0.0740(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.5483(3) 0.0000 0.0686(17) Uani 1 2 d S T P . .
Cl2 Cl -0.0750(4) 0.4719(5) 0.3623(3) 0.104(2) Uani 1 1 d . . . . .
N1 N 0.0699(9) 0.7603(9) 0.1331(14) 0.086(6) Uani 1 1 d . . . . .
N2 N -0.0564(10) 0.7120(8) 0.1468(12) 0.069(5) Uani 1 1 d . . . . .
N3 N -0.0297(9) 0.6079(10) 0.2520(10) 0.070(5) Uani 1 1 d . . . . .
H3 H -0.0619 0.5796 0.2719 0.085 Uiso 1 1 calc R U . . .
N4 N 0.0760(15) 0.4879(10) 0.2097(11) 0.084(6) Uani 1 1 d . . . . .
H4 H 0.0433 0.4863 0.1496 0.101 Uiso 1 1 calc R U . . .
N5 N 0.1413(11) 0.4056(12) 0.3382(10) 0.079(5) Uani 1 1 d . . . . .
N6 N 0.2226(13) 0.4750(17) 0.4811(14) 0.122(6) Uani 1 1 d . U . . .
N7 N 0.1143(18) 0.3065(17) 0.5309(17) 0.130(6) Uani 1 1 d . U . . .
C1 C 0.1480(14) 0.8047(13) 0.170(2) 0.114(11) Uani 1 1 d . . . . .
C2 C 0.1815(16) 0.8440(15) 0.250(3) 0.145(16) Uani 1 1 d . . . . .
H2 H 0.2337 0.8774 0.2698 0.174 Uiso 1 1 calc R U . . .
C3 C 0.1371(14) 0.8336(14) 0.302(2) 0.109(10) Uani 1 1 d . . . . .
H3A H 0.1597 0.8604 0.3588 0.131 Uiso 1 1 calc R U . . .
C4 C 0.0601(15) 0.7856(17) 0.276(2) 0.116(11) Uani 1 1 d . . . . .
H4A H 0.0314 0.7771 0.3145 0.139 Uiso 1 1 calc R U . . .
C5 C 0.0267(12) 0.7492(11) 0.1858(16) 0.084(7) Uani 1 1 d . . . . .
C6 C 0.1945(17) 0.8135(14) 0.107(3) 0.138(14) Uani 1 1 d . . . . .
H6A H 0.2500 0.8460 0.1371 0.206 Uiso 1 1 calc R U . . .
H6B H 0.2120 0.7621 0.0940 0.206 Uiso 1 1 calc R U . . .
H6C H 0.1509 0.8381 0.0490 0.206 Uiso 1 1 calc R U . . .
C7 C -0.0837(10) 0.6550(12) 0.1787(12) 0.064(5) Uani 1 1 d . . . . .
C8 C -0.1896(10) 0.6385(9) 0.1375(12) 0.057(4) Uani 1 1 d . . . . .
C9 C -0.2076(11) 0.5532(10) 0.1161(12) 0.065(5) Uani 1 1 d . . . . .
H9A H -0.1759 0.5231 0.1729 0.097 Uiso 1 1 calc R U . . .
H9B H -0.2745 0.5433 0.0885 0.097 Uiso 1 1 calc R U . . .
H9C H -0.1842 0.5378 0.0731 0.097 Uiso 1 1 calc R U . . .
C10 C -0.2187(13) 0.6641(13) 0.2104(18) 0.093(7) Uani 1 1 d . . . . .
H10A H -0.2061 0.7198 0.2229 0.140 Uiso 1 1 calc R U . . .
H10B H -0.2851 0.6544 0.1878 0.140 Uiso 1 1 calc R U . . .
H10C H -0.1833 0.6346 0.2670 0.140 Uiso 1 1 calc R U . . .
C11 C -0.2410(12) 0.6827(13) 0.0460(17) 0.102(9) Uani 1 1 d . . . . .
H11A H -0.2309 0.7387 0.0571 0.152 Uiso 1 1 calc R U . . .
H11B H -0.2173 0.6660 0.0037 0.152 Uiso 1 1 calc R U . . .
H11C H -0.3076 0.6714 0.0190 0.152 Uiso 1 1 calc R U . . .
C12 C 0.0688(13) 0.5957(13) 0.3025(13) 0.071(5) Uani 1 1 d . . . . .
H12A H 0.0820 0.5620 0.3560 0.085 Uiso 1 1 calc R U . . .
H12B H 0.0996 0.6464 0.3259 0.085 Uiso 1 1 calc R U . . .
C13 C 0.1085(16) 0.5598(13) 0.2473(15) 0.080(6) Uani 1 1 d . . . . .
H13A H 0.0985 0.5959 0.1965 0.095 Uiso 1 1 calc R U . . .
H13B H 0.1764 0.5554 0.2863 0.095 Uiso 1 1 calc R U . . .
C14 C 0.0885(17) 0.4176(11) 0.2548(14) 0.078(6) Uani 1 1 d . . . . .
C15 C 0.033(2) 0.3525(12) 0.1912(16) 0.090(8) Uani 1 1 d . . . . .
C16 C 0.081(2) 0.3264(17) 0.1324(16) 0.109(9) Uani 1 1 d . . . . .
H16A H 0.0447 0.2843 0.0911 0.164 Uiso 1 1 calc R U . . .
H16B H 0.0838 0.3706 0.0961 0.164 Uiso 1 1 calc R U . . .
H16C H 0.1435 0.3080 0.1729 0.164 Uiso 1 1 calc R U . . .
C17 C -0.0694(17) 0.3738(14) 0.1204(19) 0.097(7) Uani 1 1 d . . . . .
H17A H -0.0997 0.3282 0.0826 0.145 Uiso 1 1 calc R U . . .
H17B H -0.1038 0.3902 0.1534 0.145 Uiso 1 1 calc R U . . .
H17C H -0.0686 0.4163 0.0810 0.145 Uiso 1 1 calc R U . . .
C18 C 0.037(4) 0.2794(17) 0.249(2) 0.21(3) Uani 1 1 d . . . . .
H18A H 0.0006 0.2373 0.2074 0.316 Uiso 1 1 calc R U . . .
H18B H 0.1014 0.2628 0.2842 0.316 Uiso 1 1 calc R U . . .
H18C H 0.0109 0.2920 0.2905 0.316 Uiso 1 1 calc R U . . .
C19 C 0.2170(17) 0.449(2) 0.3958(17) 0.123(6) Uani 1 1 d . U . . .
C20 C 0.2963(18) 0.457(2) 0.3821(19) 0.134(6) Uani 1 1 d . U . . .
H20 H 0.2904 0.4433 0.3234 0.161 Uiso 1 1 calc R U . . .
C21 C 0.3757(19) 0.480(2) 0.443(2) 0.138(6) Uani 1 1 d . U . . .
H21 H 0.4297 0.4743 0.4353 0.166 Uiso 1 1 calc R U . . .
C22 C 0.3811(18) 0.523(2) 0.544(2) 0.132(6) Uani 1 1 d . U . . .
H22 H 0.4298 0.5524 0.5897 0.158 Uiso 1 1 calc R U . . .
C23 C 0.3034(16) 0.504(2) 0.5404(18) 0.120(6) Uani 1 1 d . U . . .
C24 C 0.2942(18) 0.5375(13) 0.6330(14) 0.093(7) Uani 1 1 d . . . . .
H24A H 0.2341 0.5221 0.6285 0.140 Uiso 1 1 calc R U . . .
H24B H 0.3442 0.5156 0.6891 0.140 Uiso 1 1 calc R U . . .
H24C H 0.2990 0.5943 0.6349 0.140 Uiso 1 1 calc R U . . .
C25 C 0.169(2) 0.2600(19) 0.5093(19) 0.122(7) Uani 1 1 d . U . . .
H25 H 0.1944 0.2796 0.4719 0.146 Uiso 1 1 calc R U . . .
C26 C 0.186(2) 0.189(3) 0.539(2) 0.145(8) Uani 1 1 d . U . . .
H26 H 0.2227 0.1581 0.5204 0.174 Uiso 1 1 calc R U . . .
C27 C 0.153(2) 0.155(2) 0.598(2) 0.143(8) Uani 1 1 d . U . . .
H27 H 0.1627 0.1012 0.6151 0.172 Uiso 1 1 calc R U . . .
C28 C 0.105(2) 0.206(2) 0.629(2) 0.141(7) Uani 1 1 d . U . . .
H28 H 0.0842 0.1897 0.6720 0.169 Uiso 1 1 calc R U . . .
C29 C 0.090(2) 0.283(2) 0.593(2) 0.135(7) Uani 1 1 d . U . . .
H29 H 0.0610 0.3192 0.6157 0.162 Uiso 1 1 calc R U . . .
N8 N 0.748(2) 0.513(2) 0.8696(18) 0.148(12) Uani 1 1 d . . . . .
C30 C 0.692(3) 0.552(2) 0.810(2) 0.146(15) Uani 1 1 d . . . . .
H30 H 0.7118 0.6028 0.8043 0.175 Uiso 1 1 calc R U . . .
C31 C 0.725(2) 0.435(2) 0.8785(18) 0.129(11) Uani 1 1 d . . . . .
H31 H 0.7689 0.4026 0.9248 0.155 Uiso 1 1 calc R U . . .
C32 C 0.6408(17) 0.4082(16) 0.8214(16) 0.093(6) Uani 1 1 d . . . . .
H32 H 0.6232 0.3557 0.8232 0.112 Uiso 1 1 calc R U . . .
C33 C 0.5775(17) 0.4649(17) 0.7558(15) 0.101(8) Uani 1 1 d . . . . .
H33 H 0.5160 0.4484 0.7164 0.121 Uiso 1 1 calc R U . . .
C34 C 0.599(2) 0.5337(15) 0.7479(16) 0.099(8) Uani 1 1 d . . . . .
H34 H 0.5569 0.5696 0.7046 0.119 Uiso 1 1 calc R U . . .
N9 N 0.5000 0.6126(18) 1.0000 0.17(3) Uani 1 2 d S T P . .
C35 C 0.4914(18) 0.575(2) 0.9281(19) 0.115(12) Uani 1 1 d . . . . .
H35 H 0.4821 0.6043 0.8755 0.139 Uiso 1 1 calc R U . . .
C36 C 0.495(3) 0.496(3) 0.923(2) 0.137(13) Uani 1 1 d . . . . .
H36 H 0.4935 0.4682 0.8723 0.164 Uiso 1 1 calc R U . . .
C37 C 0.5000 0.461(2) 1.0000 0.14(2) Uani 1 2 d S T P . .
H37 H 0.5000 0.4054 1.0000 0.171 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.259(17) . ?
Ag1 N1 2.260(17) 2 ?
Ag1 Cl1 2.494(6) . ?
Ag2 N6 2.27(2) . ?
Ag2 N7 2.39(3) . ?
Ag2 Cl2 2.570(5) . ?
Ag2 Cl2 2.662(5) 2_556 ?
Ag2 Ag2 3.156(2) 2_556 ?
Cl2 Ag2 2.662(5) 2_556 ?
N1 C5 1.35(3) . ?
N1 C1 1.36(2) . ?
N2 C7 1.28(3) . ?
N2 C5 1.36(2) . ?
N3 C7 1.38(3) . ?
N3 C12 1.44(2) . ?
N3 H3 0.8800 . ?
N4 C13 1.37(3) . ?
N4 C14 1.38(2) . ?
N4 H4 0.8800 . ?
N5 C14 1.25(3) . ?
N5 C19 1.38(4) . ?
N6 C23 1.32(4) . ?
N6 C19 1.43(4) . ?
N7 C29 1.32(3) . ?
N7 C25 1.35(4) . ?
C1 C2 1.36(4) . ?
C1 C6 1.54(4) . ?
C2 C3 1.35(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.47(3) . ?
C4 H4A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.56(2) . ?
C8 C9 1.50(2) . ?
C8 C11 1.54(3) . ?
C8 C10 1.54(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.47(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.51(4) . ?
C15 C18 1.55(3) . ?
C15 C16 1.56(3) . ?
C15 C17 1.57(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.41(3) . ?
C20 C21 1.28(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.77(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.28(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.70(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.29(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.43(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.42(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.42(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N8 C30 1.19(5) . ?
N8 C31 1.41(5) . ?
C30 C34 1.42(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.34(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.47(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.26(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N9 C35 1.30(4) 2_657 ?
N9 C35 1.30(4) . ?
C35 C36 1.37(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.36(4) . ?
C36 H36 0.9500 . ?
C37 C36 1.36(4) 2_657 ?
C37 H37 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
N1 Ag1 N1 118.7(10) . 2 ?
N1 Ag1 Cl1 120.6(5) . . ?
N1 Ag1 Cl1 120.6(5) 2 . ?
N6 Ag2 N7 103.9(9) . . ?
N6 Ag2 Cl2 125.0(5) . . ?
N7 Ag2 Cl2 114.3(7) . . ?
N6 Ag2 Cl2 118.4(7) . 2_556 ?
N7 Ag2 Cl2 89.1(7) . 2_556 ?
Cl2 Ag2 Cl2 100.69(17) . 2_556 ?
N6 Ag2 Ag2 163.8(8) . 2_556 ?
N7 Ag2 Ag2 89.4(6) . 2_556 ?
Cl2 Ag2 Ag2 54.25(12) . 2_556 ?
Cl2 Ag2 Ag2 51.59(11) 2_556 2_556 ?
Ag2 Cl2 Ag2 74.16(12) . 2_556 ?
C5 N1 C1 117(2) . . ?
C5 N1 Ag1 111.6(11) . . ?
C1 N1 Ag1 131.7(18) . . ?
C7 N2 C5 128.5(19) . . ?
C7 N3 C12 132.8(19) . . ?
C7 N3 H3 113.6 . . ?
C12 N3 H3 113.6 . . ?
C13 N4 C14 127.9(17) . . ?
C13 N4 H4 116.0 . . ?
C14 N4 H4 116.0 . . ?
C14 N5 C19 127(2) . . ?
C23 N6 C19 116(2) . . ?
C23 N6 Ag2 135.1(17) . . ?
C19 N6 Ag2 108.7(18) . . ?
C29 N7 C25 119(3) . . ?
C29 N7 Ag2 118(2) . . ?
C25 N7 Ag2 121.6(18) . . ?
N1 C1 C2 126(3) . . ?
N1 C1 C6 114(2) . . ?
C2 C1 C6 120(2) . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 124(2) . . ?
C2 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
C3 C4 C5 115(3) . . ?
C3 C4 H4A 122.5 . . ?
C5 C4 H4A 122.5 . . ?
N1 C5 N2 117.3(18) . . ?
N1 C5 C4 121.8(19) . . ?
N2 C5 C4 120(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 N3 127.2(15) . . ?
N2 C7 C8 118.8(16) . . ?
N3 C7 C8 113.8(18) . . ?
C9 C8 C11 107.0(15) . . ?
C9 C8 C10 111.4(16) . . ?
C11 C8 C10 113.2(17) . . ?
C9 C8 C7 109.7(13) . . ?
C11 C8 C7 109.1(15) . . ?
C10 C8 C7 106.4(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 113.1(16) . . ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C12 118(2) . . ?
N4 C13 H13A 107.8 . . ?
C12 C13 H13A 107.8 . . ?
N4 C13 H13B 107.8 . . ?
C12 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
N5 C14 N4 126(2) . . ?
N5 C14 C15 121.5(18) . . ?
N4 C14 C15 112.5(17) . . ?
C14 C15 C18 110(2) . . ?
C14 C15 C16 109(2) . . ?
C18 C15 C16 104(2) . . ?
C14 C15 C17 115.6(17) . . ?
C18 C15 C17 112(3) . . ?
C16 C15 C17 105(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 122(3) . . ?
N5 C19 N6 118.4(19) . . ?
C20 C19 N6 119(3) . . ?
C21 C20 C19 124(3) . . ?
C21 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
C20 C21 C22 118(3) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C23 C22 C21 103(3) . . ?
C23 C22 H22 128.6 . . ?
C21 C22 H22 128.6 . . ?
C22 C23 N6 139(3) . . ?
C22 C23 C24 111(3) . . ?
N6 C23 C24 108.9(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N7 121(3) . . ?
C26 C25 H25 119.6 . . ?
N7 C25 H25 119.6 . . ?
C25 C26 C27 124(4) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?
C28 C27 C26 115(4) . . ?
C28 C27 H27 122.5 . . ?
C26 C27 H27 122.5 . . ?
C27 C28 C29 117(3) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
N7 C29 C28 123(4) . . ?
N7 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C30 N8 C31 119(3) . . ?
N8 C30 C34 129(3) . . ?
N8 C30 H30 115.6 . . ?
C34 C30 H30 115.6 . . ?
C32 C31 N8 119(3) . . ?
C32 C31 H31 120.3 . . ?
N8 C31 H31 120.3 . . ?
C31 C32 C33 115(3) . . ?
C31 C32 H32 122.3 . . ?
C33 C32 H32 122.3 . . ?
C34 C33 C32 125(2) . . ?
C34 C33 H33 117.6 . . ?
C32 C33 H33 117.6 . . ?
C33 C34 C30 113(3) . . ?
C33 C34 H34 123.6 . . ?
C30 C34 H34 123.6 . . ?
C35 N9 C35 120(3) 2_657 . ?
N9 C35 C36 124(3) . . ?
N9 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C37 C36 C35 112(3) . . ?
C37 C36 H36 124.1 . . ?
C35 C36 H36 124.1 . . ?
C36 C37 C36 128(4) 2_657 . ?
C36 C37 H37 116.1 2_657 . ?
C36 C37 H37 116.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 Cl2 0.88 2.44 3.24(2) 151.3 .
N4 H4 Cl1 0.88 2.46 3.247(16) 148.6 .

_refine_diff_density_max         1.519
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.135


# start Validation Reply Form
_vrf_THETM01_d8-2692_a           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is a very weakly diffracting crystal that typically 
formed as polycrystalline clusters.  Thus the single crystals tend
to be very small.  Thus far larger single crystals have not been able
to be grown.  The present data was collected using extremely long 
exposure times.  Even so, the data appears sufficient to identify 
the crystallized product.
;
_vrf_PLAT213_d8-2692_a           
;
PROBLEM: Atom C18             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Somewhat elongated ellipsoids on t-butyl substituents and 
pyridine rings are indicative of potential disorder.  Due to the weakly
diffracting nature of the crystals this was not modeled, and any such 
disorder does not appear to offer significant crystal-chemical insights.
;
_vrf_PLAT234_d8-2692_a           
;
PROBLEM: Large Hirshfeld Difference N5       --C19              0.26 Ang.  
RESPONSE: There is potential disorder of the group containing C19, 
while N5 is in a rather restricted geometry.
;
_vrf_PLAT342_d8-2692_a           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04143 Ang.  
RESPONSE: This is likely due to the very weak diffraction.
;
_vrf_PLAT601_d8-2692_a           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        176 Ang**3
RESPONSE: Electron density in this void did not have any sensible form 
corresponding to the solvents used.  This could potentially contain 
disordered solvent molecules, but their identity is still ambiguous.
Particularly since other solvent pyridine molecules are clearly 
distinguishable elsewhere in the structure, SQUEEZE was not used in order
to avoid indiscriminate application of the technique.
;
_vrf_PLAT987_d8-2692_a           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack parameter of 0.073(17) is sufficiently close to zero 
where we are comfortable with the absolute structure assignment.  
Test refinement as a twin did not significantly improve the R1 or wR2 
values.
;
# end Validation Reply Form
