# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_xxy2017111802_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1857789'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 Cl N3, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H39 Cl5 F6 N3 P'
_chemical_formula_weight         739.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7176(13)
_cell_length_b                   12.6851(16)
_cell_length_c                   13.3846(16)
_cell_angle_alpha                92.078(4)
_cell_angle_beta                 102.237(4)
_cell_angle_gamma                90.990(4)
_cell_volume                     1776.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0752 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.9337. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6962
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24893
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4624
_reflns_number_total             8138
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²+2.2177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2276
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C12(H12), C13(H13), C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.39680(10) 0.94564(7) 0.86264(8) 0.0453(3) Uani 1 1 d . . . . .
F5 F 0.0978(4) 0.7776(3) 0.4678(3) 0.1149(14) Uani 1 1 d . . . . .
P1 P 0.23436(11) 0.76586(9) 0.44447(8) 0.0469(3) Uani 1 1 d . . . . .
C27 C 0.6010(7) 0.9057(7) 0.6064(6) 0.123(3) Uani 1 1 d . . . . .
H27A H 0.510083 0.886692 0.577890 0.147 Uiso 1 1 calc R . . . .
H27B H 0.609763 0.983648 0.612104 0.147 Uiso 1 1 calc R . . . .
N1 N 0.3185(2) 0.6551(2) 0.7922(2) 0.0251(6) Uani 1 1 d . . . . .
C1 C 0.3240(3) 0.7532(3) 0.7594(3) 0.0293(7) Uani 1 1 d . . . . .
H1 H 0.302941 0.774870 0.690749 0.035 Uiso 1 1 calc R . . . .
N2 N 0.3543(2) 0.6498(2) 0.8930(2) 0.0254(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6499(2) 0.8521(2) 0.73216(15) 0.1249(8) Uani 1 1 d . . . . .
F1 F 0.2556(5) 0.6709(3) 0.5161(3) 0.1312(17) Uani 1 1 d . . . . .
Cl3 Cl 0.69132(19) 0.8580(2) 0.52747(14) 0.1266(8) Uani 1 1 d . . . . .
F2 F 0.3729(3) 0.7560(3) 0.4230(3) 0.1008(12) Uani 1 1 d . . . . .
C9 C 0.2829(3) 0.5574(3) 0.7311(2) 0.0283(7) Uani 1 1 d . . . . .
N3 N 0.3841(2) 0.7492(2) 0.9249(2) 0.0243(6) Uani 1 1 d . . . . .
F6 F 0.2168(4) 0.8671(3) 0.3775(2) 0.0912(11) Uani 1 1 d . . . . .
Cl4 Cl -0.02894(17) 1.09648(14) 0.22787(15) 0.1010(6) Uani 1 1 d . . . . .
C10 C 0.1544(3) 0.5260(3) 0.7086(3) 0.0347(8) Uani 1 1 d . . . . .
F4 F 0.1845(4) 0.6931(3) 0.3494(3) 0.1154(14) Uani 1 1 d . . . . .
Cl5 Cl -0.1382(2) 0.9497(2) 0.34697(18) 0.1406(9) Uani 1 1 d . . . . .
C11 C 0.1254(4) 0.4317(3) 0.6514(3) 0.0459(10) Uani 1 1 d . . . . .
H11 H 0.039365 0.406273 0.633757 0.055 Uiso 1 1 calc R . . . .
F3 F 0.2841(4) 0.8448(3) 0.5419(2) 0.1060(13) Uani 1 1 d . . . . .
C12 C 0.2188(4) 0.3747(3) 0.6199(3) 0.0472(10) Uani 1 1 d . . . . .
H12 H 0.196383 0.310225 0.581489 0.057 Uiso 1 1 calc R . . . .
C16 C 0.5975(4) 0.4684(4) 0.8039(4) 0.0683(14) Uani 1 1 d . . . . .
H16A H 0.589943 0.395885 0.774990 0.102 Uiso 1 1 calc GR . . . .
H16B H 0.565919 0.470844 0.867478 0.102 Uiso 1 1 calc GR . . . .
H16C H 0.687285 0.492053 0.818310 0.102 Uiso 1 1 calc GR . . . .
C14 C 0.3807(3) 0.5027(3) 0.7007(3) 0.0326(8) Uani 1 1 d . . . . .
C13 C 0.3443(4) 0.4093(3) 0.6430(3) 0.0424(9) Uani 1 1 d . . . . .
H13 H 0.406957 0.369085 0.619355 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5194(3) 0.5399(3) 0.7282(3) 0.0369(8) Uani 1 1 d . . . . .
H15 H 0.522374 0.611500 0.762529 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0504(3) 0.5910(3) 0.7411(3) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.091767 0.655615 0.780065 0.050 Uiso 1 1 calc R . . . .
C17 C 0.5760(5) 0.5510(5) 0.6335(4) 0.0709(15) Uani 1 1 d . . . . .
H17A H 0.589374 0.480742 0.605205 0.106 Uiso 1 1 calc GR . . . .
H17B H 0.657870 0.589942 0.652352 0.106 Uiso 1 1 calc GR . . . .
H17C H 0.517010 0.589338 0.582076 0.106 Uiso 1 1 calc GR . . . .
C20 C -0.0442(4) 0.6259(4) 0.6466(4) 0.0646(13) Uani 1 1 d . . . . .
H20A H 0.001489 0.666273 0.603861 0.097 Uiso 1 1 calc GR . . . .
H20B H -0.108605 0.670245 0.668032 0.097 Uiso 1 1 calc GR . . . .
H20C H -0.086227 0.563646 0.607294 0.097 Uiso 1 1 calc GR . . . .
C19 C -0.0172(5) 0.5302(4) 0.8107(4) 0.0620(13) Uani 1 1 d . . . . .
H19A H -0.082330 0.574308 0.831163 0.093 Uiso 1 1 calc GR . . . .
H19B H 0.045093 0.510930 0.871675 0.093 Uiso 1 1 calc GR . . . .
H19C H -0.057841 0.466004 0.774098 0.093 Uiso 1 1 calc GR . . . .
C21 C 0.1964(4) 0.8074(3) 1.0412(3) 0.0395(9) Uani 1 1 d . . . . .
H21 H 0.185904 0.812967 0.965517 0.047 Uiso 1 1 calc R . . . .
C22 C 0.1332(4) 0.7034(4) 1.0610(4) 0.0646(14) Uani 1 1 d . . . . .
H22A H 0.043822 0.700698 1.023862 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.136738 0.698726 1.134424 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.178369 0.644179 1.037246 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.1298(5) 0.8997(4) 1.0811(4) 0.0666(14) Uani 1 1 d . . . . .
H23A H 0.176654 0.965430 1.075461 0.100 Uiso 1 1 calc GR . . . .
H23B H 0.127234 0.889866 1.152905 0.100 Uiso 1 1 calc GR . . . .
H23C H 0.042414 0.903171 1.040535 0.100 Uiso 1 1 calc GR . . . .
C4 C 0.3380(3) 0.8067(3) 1.0881(3) 0.0318(8) Uani 1 1 d . . . . .
C5 C 0.3849(4) 0.8327(3) 1.1912(3) 0.0405(9) Uani 1 1 d . . . . .
H5 H 0.327345 0.854394 1.232605 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5135(4) 0.8275(3) 1.2348(3) 0.0417(9) Uani 1 1 d . . . . .
H6 H 0.543085 0.845831 1.305367 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5991(4) 0.7961(3) 1.1768(3) 0.0395(9) Uani 1 1 d . . . . .
H7 H 0.687111 0.792756 1.208180 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5590(3) 0.7690(3) 1.0731(3) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.4288(3) 0.7757(2) 1.0327(2) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.7492(5) 0.8238(4) 1.0048(5) 0.0718(15) Uani 1 1 d . . . . .
H26A H 0.808063 0.800332 0.962098 0.108 Uiso 1 1 calc GR . . . .
H26B H 0.797746 0.843618 1.073785 0.108 Uiso 1 1 calc GR . . . .
H26C H 0.702795 0.884843 0.974813 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.6547(3) 0.7346(3) 1.0108(3) 0.0361(8) Uani 1 1 d . . . . .
H24 H 0.606297 0.716644 0.939576 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7237(6) 0.6362(4) 1.0516(4) 0.0715(15) Uani 1 1 d . . . . .
H25A H 0.660962 0.580424 1.055959 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.776662 0.652616 1.119786 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.778125 0.612259 1.005372 0.107 Uiso 1 1 calc GR . . . .
C2 C 0.3664(3) 0.8150(3) 0.8456(3) 0.0282(7) Uani 1 1 d . . . . .
C28 C -0.0172(6) 1.0383(5) 0.3484(5) 0.092(2) Uani 1 1 d . . . . .
H28A H 0.065346 1.002413 0.366763 0.110 Uiso 1 1 calc R . . . .
H28B H -0.018700 1.094402 0.401452 0.110 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
Cl1 C2 1.681(3) . ?
F5 P1 1.568(4) . ?
P1 F1 1.556(4) . ?
P1 F2 1.577(3) . ?
P1 F6 1.583(3) . ?
P1 F4 1.538(3) . ?
P1 F3 1.606(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 Cl2 1.815(9) . ?
C27 Cl3 1.681(8) . ?
N1 C1 1.339(4) . ?
N1 N2 1.326(4) . ?
N1 C9 1.459(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(5) . ?
N2 N3 1.328(4) . ?
C9 C10 1.394(5) . ?
C9 C14 1.390(5) . ?
N3 C3 1.446(4) . ?
N3 C2 1.358(4) . ?
Cl4 C28 1.780(7) . ?
C10 C11 1.390(5) . ?
C10 C18 1.523(5) . ?
Cl5 C28 1.698(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.511(6) . ?
C14 C13 1.393(5) . ?
C14 C15 1.517(5) . ?
C13 H13 0.9500 . ?
C15 H15 1.0000 . ?
C15 C17 1.527(6) . ?
C18 H18 1.0000 . ?
C18 C20 1.529(6) . ?
C18 C19 1.519(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.529(6) . ?
C21 C23 1.520(6) . ?
C21 C4 1.515(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 C5 1.390(5) . ?
C4 C3 1.396(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 C3 1.391(5) . ?
C8 C24 1.513(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.521(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.521(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 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
F5 P1 F2 178.7(2) . . ?
F5 P1 F6 91.3(2) . . ?
F5 P1 F3 86.6(2) . . ?
F1 P1 F5 88.9(3) . . ?
F1 P1 F2 91.2(2) . . ?
F1 P1 F6 176.4(2) . . ?
F1 P1 F3 89.5(2) . . ?
F2 P1 F6 88.5(2) . . ?
F2 P1 F3 92.1(2) . . ?
F6 P1 F3 87.00(19) . . ?
F4 P1 F5 92.8(2) . . ?
F4 P1 F1 92.2(3) . . ?
F4 P1 F2 88.5(2) . . ?
F4 P1 F6 91.3(2) . . ?
F4 P1 F3 178.2(2) . . ?
H27A C27 H27B 108.1 . . ?
Cl2 C27 H27A 109.6 . . ?
Cl2 C27 H27B 109.6 . . ?
Cl3 C27 H27A 109.6 . . ?
Cl3 C27 H27B 109.6 . . ?
Cl3 C27 Cl2 110.3(4) . . ?
C1 N1 C9 128.0(3) . . ?
N2 N1 C1 113.4(3) . . ?
N2 N1 C9 118.5(3) . . ?
N1 C1 H1 127.5 . . ?
N1 C1 C2 105.0(3) . . ?
C2 C1 H1 127.5 . . ?
N1 N2 N3 103.7(2) . . ?
C10 C9 N1 117.7(3) . . ?
C14 C9 N1 117.0(3) . . ?
C14 C9 C10 125.3(3) . . ?
N2 N3 C3 120.3(3) . . ?
N2 N3 C2 111.6(3) . . ?
C2 N3 C3 128.1(3) . . ?
C9 C10 C18 123.0(3) . . ?
C11 C10 C9 115.6(3) . . ?
C11 C10 C18 121.4(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C9 C14 C13 115.9(3) . . ?
C9 C14 C15 123.2(3) . . ?
C13 C14 C15 120.9(3) . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C16 C15 C14 110.9(3) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 111.6(4) . . ?
C14 C15 H15 107.4 . . ?
C14 C15 C17 111.9(3) . . ?
C17 C15 H15 107.4 . . ?
C10 C18 H18 108.1 . . ?
C10 C18 C20 109.9(4) . . ?
C20 C18 H18 108.1 . . ?
C19 C18 C10 111.4(3) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 111.1(4) . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C22 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C23 C21 C22 109.9(4) . . ?
C4 C21 H21 108.1 . . ?
C4 C21 C22 109.7(3) . . ?
C4 C21 C23 112.8(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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C4 C21 121.5(3) . . ?
C5 C4 C3 115.8(3) . . ?
C3 C4 C21 122.6(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C24 120.3(3) . . ?
C3 C8 C7 116.1(3) . . ?
C3 C8 C24 123.6(3) . . ?
C4 C3 N3 117.5(3) . . ?
C8 C3 N3 117.5(3) . . ?
C8 C3 C4 125.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C8 C24 C26 111.1(3) . . ?
C8 C24 H24 107.5 . . ?
C8 C24 C25 112.0(3) . . ?
C26 C24 H24 107.5 . . ?
C25 C24 C26 111.0(4) . . ?
C25 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C2 Cl1 131.5(3) . . ?
N3 C2 Cl1 122.3(3) . . ?
N3 C2 C1 106.2(3) . . ?
Cl4 C28 H28A 109.2 . . ?
Cl4 C28 H28B 109.2 . . ?
Cl5 C28 Cl4 112.0(3) . . ?
Cl5 C28 H28A 109.2 . . ?
Cl5 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 Cl1 179.5(3) . . . . ?
N1 C1 C2 N3 0.3(4) . . . . ?
N1 N2 N3 C3 -179.8(3) . . . . ?
N1 N2 N3 C2 0.4(3) . . . . ?
N1 C9 C10 C11 -179.2(3) . . . . ?
N1 C9 C10 C18 2.5(5) . . . . ?
N1 C9 C14 C13 179.6(3) . . . . ?
N1 C9 C14 C15 0.1(5) . . . . ?
C1 N1 N2 N3 -0.2(3) . . . . ?
C1 N1 C9 C10 -89.9(4) . . . . ?
C1 N1 C9 C14 90.6(4) . . . . ?
N2 N1 C1 C2 -0.1(4) . . . . ?
N2 N1 C9 C10 92.4(4) . . . . ?
N2 N1 C9 C14 -87.2(4) . . . . ?
N2 N3 C3 C4 -93.5(4) . . . . ?
N2 N3 C3 C8 86.9(4) . . . . ?
N2 N3 C2 Cl1 -179.7(2) . . . . ?
N2 N3 C2 C1 -0.4(4) . . . . ?
C9 N1 C1 C2 -177.9(3) . . . . ?
C9 N1 N2 N3 177.9(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C18 C20 117.0(4) . . . . ?
C9 C10 C18 C19 -119.4(4) . . . . ?
C9 C14 C13 C12 -0.8(5) . . . . ?
C9 C14 C15 C16 110.3(4) . . . . ?
C9 C14 C15 C17 -124.3(4) . . . . ?
C10 C9 C14 C13 0.1(5) . . . . ?
C10 C9 C14 C15 -179.4(3) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C10 C18 C20 -61.2(5) . . . . ?
C11 C10 C18 C19 62.4(5) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?
C14 C9 C10 C18 -178.0(3) . . . . ?
C13 C14 C15 C16 -69.1(5) . . . . ?
C13 C14 C15 C17 56.2(5) . . . . ?
C15 C14 C13 C12 178.7(4) . . . . ?
C18 C10 C11 C12 178.3(4) . . . . ?
C21 C4 C5 C6 177.1(3) . . . . ?
C21 C4 C3 N3 3.5(5) . . . . ?
C21 C4 C3 C8 -176.9(3) . . . . ?
C22 C21 C4 C5 -82.8(5) . . . . ?
C22 C21 C4 C3 94.2(4) . . . . ?
C23 C21 C4 C5 40.0(5) . . . . ?
C23 C21 C4 C3 -143.0(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C4 C3 N3 -179.3(3) . . . . ?
C5 C4 C3 C8 0.2(5) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 C3 -0.1(5) . . . . ?
C6 C7 C8 C24 -179.9(3) . . . . ?
C7 C8 C3 N3 179.4(3) . . . . ?
C7 C8 C3 C4 -0.1(5) . . . . ?
C7 C8 C24 C26 -64.5(5) . . . . ?
C7 C8 C24 C25 60.2(5) . . . . ?
C3 N3 C2 Cl1 0.4(5) . . . . ?
C3 N3 C2 C1 179.7(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C8 C24 C26 115.7(4) . . . . ?
C3 C8 C24 C25 -119.6(4) . . . . ?
C24 C8 C3 N3 -0.8(5) . . . . ?
C24 C8 C3 C4 179.7(3) . . . . ?
C2 N3 C3 C4 86.3(4) . . . . ?
C2 N3 C3 C8 -93.3(4) . . . . ?

_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_mo_xxy2017112303au_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1857792'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 Au Cl2 N6, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H72 Au Cl6 F6 N6 P'
_chemical_formula_weight         1359.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.2352(7)
_cell_length_b                   10.8348(7)
_cell_length_c                   22.2774(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.728(2)
_cell_angle_gamma                90
_cell_volume                     3191.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.393
_cell_measurement_theta_min      2.430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0767 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.7240. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5397
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5200
_reflns_number_total             6525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+10.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C24, C26, C25, P1, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F1) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Cl3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H27C)=Sof(H27D)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(H27A)=Sof(H27B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C9(H9), C21(H21), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C5(H5), C17(H17), C19(H19), C18(H18)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C26(H26A,H26B,
 H26C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C11(H11A,H11B,H11C), C14(H14A,
 H14B,H14C)
;
_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 0.750000 0.62725(3) 0.750000 0.03625(14) Uani 1 2 d S T P . .
Cl1 Cl 0.91710(13) 0.5553(3) 0.61704(9) 0.0689(6) Uani 1 1 d . . . . .
P1 P 0.750000 0.8632(3) 0.250000 0.0558(7) Uani 1 2 d S TU P . .
N2 N 0.6441(4) 0.6294(4) 0.5690(2) 0.0308(11) Uani 1 1 d . . . . .
N1 N 0.6413(4) 0.6423(4) 0.6280(2) 0.0300(11) Uani 1 1 d . . . . .
N3 N 0.7397(4) 0.5985(5) 0.5615(2) 0.0322(11) Uani 1 1 d . . . . .
Cl2 Cl 0.9166(5) 1.1550(5) 0.3705(3) 0.170(2) Uani 1 1 d . . . . .
Cl3 Cl 1.0809(10) 0.9531(15) 0.3526(6) 0.163(6) Uani 0.448(13) 1 d . U . A 1
F4 F 0.750000 1.0079(7) 0.250000 0.094(3) Uani 1 2 d S T P . .
C1 C 0.7310(5) 0.6227(6) 0.6598(3) 0.0365(14) Uani 1 1 d . . . . .
C2 C 0.7930(5) 0.5937(6) 0.6141(3) 0.0369(14) Uani 1 1 d . . . . .
C15 C 0.5448(5) 0.6753(7) 0.6516(3) 0.0364(14) Uani 1 1 d . . . . .
C3 C 0.7727(4) 0.5736(6) 0.5015(3) 0.0334(13) Uani 1 1 d . . . . .
F2 F 0.750000 0.7173(8) 0.250000 0.113(3) Uani 1 2 d S T P . .
C4 C 0.7681(5) 0.4523(7) 0.4815(3) 0.0439(16) Uani 1 1 d . . . . .
C20 C 0.5190(5) 0.7992(7) 0.6530(3) 0.0430(16) Uani 1 1 d . . . . .
C8 C 0.8074(5) 0.6721(7) 0.4686(3) 0.0410(15) Uani 1 1 d . . . . .
C24 C 0.5161(6) 0.4450(8) 0.6675(4) 0.0615(19) Uani 1 1 d . U . . .
H24 H 0.586606 0.443426 0.653223 0.074 Uiso 1 1 calc R . . . .
F1 F 0.8366(5) 0.8645(6) 0.2041(4) 0.1003(17) Uani 1 1 d . U . . .
C16 C 0.4841(5) 0.5786(8) 0.6706(3) 0.0477(17) Uani 1 1 d . . . . .
C6 C 0.8357(6) 0.5254(9) 0.3894(4) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.857844 0.507946 0.350346 0.069 Uiso 1 1 calc R . . . .
C9 C 0.8088(6) 0.8034(7) 0.4909(4) 0.0497(18) Uani 1 1 d . . . . .
H9 H 0.799474 0.800345 0.535126 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5879(7) 0.9012(7) 0.6326(4) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.649308 0.862318 0.616106 0.068 Uiso 1 1 calc R . . . .
C7 C 0.8395(6) 0.6438(8) 0.4106(3) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.863950 0.707863 0.386020 0.064 Uiso 1 1 calc R . . . .
C5 C 0.8003(6) 0.4316(8) 0.4239(4) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.797737 0.350262 0.407959 0.071 Uiso 1 1 calc R . . . .
F3 F 0.8329(8) 0.8589(8) 0.3013(5) 0.157(4) Uani 1 1 d . . . . .
C12 C 0.7254(7) 0.3477(7) 0.5186(4) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.713673 0.381162 0.559523 0.070 Uiso 1 1 calc R . . . .
C17 C 0.3909(7) 0.6137(10) 0.6928(4) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.346628 0.552412 0.707080 0.079 Uiso 1 1 calc R . . . .
C19 C 0.4242(6) 0.8265(10) 0.6745(4) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.401925 0.909745 0.675550 0.077 Uiso 1 1 calc R . . . .
C18 C 0.3631(7) 0.7348(11) 0.6941(4) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.299390 0.756045 0.709049 0.091 Uiso 1 1 calc R . . . .
C25 C 0.4490(8) 0.3738(9) 0.6215(6) 0.082(3) Uani 1 1 d . U . . .
H25A H 0.378914 0.374849 0.633827 0.123 Uiso 1 1 calc GR . . . .
H25B H 0.472625 0.288282 0.619295 0.123 Uiso 1 1 calc GR . . . .
H25C H 0.452551 0.412787 0.581961 0.123 Uiso 1 1 calc GR . . . .
C13 C 0.6239(9) 0.3059(12) 0.4912(5) 0.095(4) Uani 1 1 d . . . . .
H13A H 0.576524 0.375456 0.490150 0.142 Uiso 1 1 calc GR . . . .
H13B H 0.597243 0.239148 0.515522 0.142 Uiso 1 1 calc GR . . . .
H13C H 0.632530 0.276182 0.450205 0.142 Uiso 1 1 calc GR . . . .
C10 C 0.7188(10) 0.8738(8) 0.4626(6) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.730873 0.891240 0.420371 0.130 Uiso 1 1 calc GR . . . .
H10B H 0.710309 0.951618 0.484204 0.130 Uiso 1 1 calc GR . . . .
H10C H 0.657449 0.823798 0.465050 0.130 Uiso 1 1 calc GR . . . .
C26 C 0.5181(10) 0.3813(9) 0.7280(6) 0.087(3) Uani 1 1 d . U . . .
H26A H 0.563146 0.426279 0.756434 0.130 Uiso 1 1 calc GR . . . .
H26B H 0.542667 0.296554 0.723728 0.130 Uiso 1 1 calc GR . . . .
H26C H 0.449598 0.379701 0.742887 0.130 Uiso 1 1 calc GR . . . .
C23 C 0.6219(10) 0.9849(13) 0.6848(6) 0.118(5) Uani 1 1 d . . . . .
H23A H 0.562776 1.025243 0.700981 0.177 Uiso 1 1 calc GR . . . .
H23B H 0.668445 1.047666 0.670663 0.177 Uiso 1 1 calc GR . . . .
H23C H 0.656390 0.935384 0.716443 0.177 Uiso 1 1 calc GR . . . .
C22 C 0.5342(10) 0.9758(11) 0.5826(6) 0.115(5) Uani 1 1 d . . . . .
H22A H 0.510735 0.920258 0.550104 0.172 Uiso 1 1 calc GR . . . .
H22B H 0.581223 1.036412 0.566907 0.172 Uiso 1 1 calc GR . . . .
H22C H 0.476123 1.018808 0.598535 0.172 Uiso 1 1 calc GR . . . .
C27 C 0.9955(12) 1.0866(17) 0.3246(8) 0.141(6) Uani 1 1 d . U . . .
H27A H 1.040138 1.151584 0.309395 0.169 Uiso 0.448(13) 1 calc R . . A 1
H27B H 0.954095 1.055476 0.289639 0.169 Uiso 0.448(13) 1 calc R . . A 1
H27C H 1.007284 1.143111 0.290765 0.169 Uiso 0.552(13) 1 calc R . . A 2
H27D H 0.962155 1.011617 0.307698 0.169 Uiso 0.552(13) 1 calc R . . A 2
C11 C 0.9085(10) 0.8695(10) 0.4818(7) 0.106(5) Uani 1 1 d . . . . .
H11A H 0.964630 0.818782 0.498132 0.159 Uiso 1 1 calc GR . . . .
H11B H 0.908656 0.949122 0.502761 0.159 Uiso 1 1 calc GR . . . .
H11C H 0.916364 0.883283 0.438837 0.159 Uiso 1 1 calc GR . . . .
C14 C 0.7986(11) 0.2422(11) 0.5260(7) 0.127(6) Uani 1 1 d . . . . .
H14A H 0.800392 0.196305 0.488150 0.190 Uiso 1 1 calc GR . . . .
H14B H 0.776988 0.187133 0.557828 0.190 Uiso 1 1 calc GR . . . .
H14C H 0.866264 0.274365 0.536822 0.190 Uiso 1 1 calc GR . . . .
Cl3A Cl 1.1107(5) 1.0450(7) 0.3575(3) 0.101(3) Uani 0.552(13) 1 d . U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.013(7) . ?
Au1 C1 2.013(7) 2_656 ?
Cl1 C2 1.693(6) . ?
P1 F4 1.567(8) . ?
P1 F2 1.581(9) . ?
P1 F1 1.571(6) 2_655 ?
P1 F1 1.571(6) . ?
P1 F3 1.547(8) 2_655 ?
P1 F3 1.547(8) . ?
N2 N1 1.324(7) . ?
N2 N3 1.328(7) . ?
N1 C1 1.369(8) . ?
N1 C15 1.449(8) . ?
N3 C2 1.340(8) . ?
N3 C3 1.449(8) . ?
Cl2 C27 1.670(16) . ?
Cl3 C27 1.92(2) . ?
C1 C2 1.375(9) . ?
C15 C20 1.386(10) . ?
C15 C16 1.399(10) . ?
C3 C4 1.388(10) . ?
C3 C8 1.386(10) . ?
C4 C5 1.390(11) . ?
C4 C12 1.527(11) . ?
C20 C21 1.517(11) . ?
C20 C19 1.396(10) . ?
C8 C9 1.507(11) . ?
C8 C7 1.413(10) . ?
C24 H24 1.0000 . ?
C24 C16 1.511(12) . ?
C24 C25 1.532(12) . ?
C24 C26 1.513(14) . ?
C16 C17 1.403(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(12) . ?
C6 C5 1.369(13) . ?
C9 H9 1.0000 . ?
C9 C10 1.525(13) . ?
C9 C11 1.524(13) . ?
C21 H21 1.0000 . ?
C21 C23 1.527(14) . ?
C21 C22 1.525(13) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.517(13) . ?
C12 C14 1.503(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(14) . ?
C18 H18 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 Cl3A 1.720(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 Au1 C1 177.2(4) . 2_656 ?
F4 P1 F2 180.0 . . ?
F4 P1 F1 89.5(2) . . ?
F4 P1 F1 89.5(2) . 2_655 ?
F1 P1 F2 90.5(2) 2_655 . ?
F1 P1 F2 90.5(2) . . ?
F1 P1 F1 179.0(5) 2_655 . ?
F3 P1 F4 91.7(3) 2_655 . ?
F3 P1 F4 91.7(3) . . ?
F3 P1 F2 88.3(3) 2_655 . ?
F3 P1 F2 88.3(3) . . ?
F3 P1 F1 92.0(6) . 2_655 ?
F3 P1 F1 88.1(6) 2_655 2_655 ?
F3 P1 F1 92.0(6) 2_655 . ?
F3 P1 F1 88.1(6) . . ?
F3 P1 F3 176.5(7) 2_655 . ?
N1 N2 N3 102.9(5) . . ?
N2 N1 C1 115.7(5) . . ?
N2 N1 C15 116.9(5) . . ?
C1 N1 C15 127.4(5) . . ?
N2 N3 C2 111.3(5) . . ?
N2 N3 C3 119.6(5) . . ?
C2 N3 C3 129.1(5) . . ?
N1 C1 Au1 125.3(5) . . ?
N1 C1 C2 100.6(5) . . ?
C2 C1 Au1 134.0(5) . . ?
N3 C2 Cl1 120.8(5) . . ?
N3 C2 C1 109.4(5) . . ?
C1 C2 Cl1 129.7(5) . . ?
C20 C15 N1 118.0(6) . . ?
C20 C15 C16 124.9(6) . . ?
C16 C15 N1 117.0(6) . . ?
C4 C3 N3 117.5(6) . . ?
C8 C3 N3 117.8(6) . . ?
C8 C3 C4 124.7(6) . . ?
C3 C4 C5 116.1(7) . . ?
C3 C4 C12 122.6(7) . . ?
C5 C4 C12 121.2(7) . . ?
C15 C20 C21 123.1(6) . . ?
C15 C20 C19 116.1(7) . . ?
C19 C20 C21 120.8(7) . . ?
C3 C8 C9 123.5(6) . . ?
C3 C8 C7 116.1(7) . . ?
C7 C8 C9 120.4(7) . . ?
C16 C24 H24 107.4 . . ?
C16 C24 C25 111.0(7) . . ?
C16 C24 C26 112.9(8) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 110.5(8) . . ?
C15 C16 C24 122.5(7) . . ?
C15 C16 C17 115.5(8) . . ?
C17 C16 C24 122.0(7) . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(7) . . ?
C5 C6 H6 119.6 . . ?
C8 C9 H9 107.1 . . ?
C8 C9 C10 109.8(6) . . ?
C8 C9 C11 113.4(8) . . ?
C10 C9 H9 107.1 . . ?
C11 C9 H9 107.1 . . ?
C11 C9 C10 112.0(8) . . ?
C20 C21 H21 108.3 . . ?
C20 C21 C23 111.3(8) . . ?
C20 C21 C22 109.9(8) . . ?
C23 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
C22 C21 C23 110.6(9) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.7(8) . . ?
C6 C7 H7 119.6 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 H5 119.1 . . ?
C4 C12 H12 107.6 . . ?
C13 C12 C4 110.3(7) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 C4 111.7(9) . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 111.8(10) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(8) . . ?
C18 C17 H17 119.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(9) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 C19 122.0(8) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
Cl2 C27 Cl3 120.7(11) . . ?
Cl2 C27 H27A 107.1 . . ?
Cl2 C27 H27B 107.1 . . ?
Cl2 C27 H27C 108.5 . . ?
Cl2 C27 H27D 108.5 . . ?
Cl2 C27 Cl3A 115.0(11) . . ?
Cl3 C27 H27A 107.1 . . ?
Cl3 C27 H27B 107.1 . . ?
H27A C27 H27B 106.8 . . ?
H27C C27 H27D 107.5 . . ?
Cl3A C27 H27C 108.5 . . ?
Cl3A C27 H27D 108.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.262 0.750 127.0 12.6 ?
2 0.000 0.500 0.500 16.2 0.8 ?
3 0.250 0.738 0.250 127.0 8.2 ?
4 0.500 0.500 0.000 16.2 0.8 ?

_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_mo_xxy201711151au_0m
_database_code_depnum_ccdc_archive 'CCDC 1857793'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 Au Br2 N6, F6 P'
_chemical_formula_sum            'C52 H68 Au Br2 F6 N6 P'
_chemical_formula_weight         1278.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8269(8)
_cell_length_b                   12.9235(8)
_cell_length_c                   13.1193(9)
_cell_angle_alpha                61.539(2)
_cell_angle_beta                 81.127(3)
_cell_angle_gamma                78.725(2)
_cell_volume                     1578.69(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.378
_cell_measurement_theta_min      2.388
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    3.672
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0914 before and 0.0647 after correction. The Ratio of minimum to maximum transmission is 0.6468. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5848
_reflns_number_total             7884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7884
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.067
_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)+(0.0434P)²+0.3623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C15(H15), C21(H21), C25(H25), C18(H18)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C13(H13), C12(H12), C5(H5), C11(H11)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C), C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C)
;
_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
Au1 Au 0.500000 0.500000 0.500000 0.03049(10) Uani 1 2 d S T P . .
Br1 Br 0.49573(6) 0.45383(4) 0.82287(4) 0.05542(17) Uani 1 1 d . . . . .
P1 P 0.000000 1.000000 1.000000 0.0541(6) Uani 1 2 d S T P . .
N1 N 0.4305(3) 0.7296(3) 0.5157(3) 0.0239(8) Uani 1 1 d . . . . .
N3 N 0.4268(3) 0.6983(3) 0.6866(3) 0.0262(8) Uani 1 1 d . . . . .
N2 N 0.4086(3) 0.7858(3) 0.5802(3) 0.0255(8) Uani 1 1 d . . . . .
C1 C 0.4625(4) 0.6086(3) 0.5754(4) 0.0280(10) Uani 1 1 d . . . . .
C9 C 0.4237(4) 0.8000(4) 0.3911(4) 0.0302(10) Uani 1 1 d . . . . .
C3 C 0.4096(4) 0.7272(3) 0.7828(4) 0.0297(10) Uani 1 1 d . . . . .
C2 C 0.4593(4) 0.5922(3) 0.6868(4) 0.0311(10) Uani 1 1 d . . . . .
F1 F 0.1440(4) 1.0133(4) 0.9676(4) 0.1052(14) Uani 1 1 d . . . . .
F2 F 0.0447(4) 0.8664(4) 1.0853(4) 0.1063(15) Uani 1 1 d . . . . .
C10 C 0.3088(5) 0.8180(4) 0.3452(4) 0.0417(12) Uani 1 1 d . . . . .
F3 F 0.0008(4) 1.0344(4) 1.0988(4) 0.1005(13) Uani 1 1 d . U . . .
C4 C 0.2890(5) 0.7313(4) 0.8373(4) 0.0384(11) Uani 1 1 d . . . . .
C8 C 0.5148(5) 0.7513(4) 0.8125(4) 0.0385(12) Uani 1 1 d . . . . .
C14 C 0.5323(4) 0.8432(4) 0.3253(4) 0.0352(11) Uani 1 1 d . . . . .
C7 C 0.4938(6) 0.7824(4) 0.9031(5) 0.0517(15) Uani 1 1 d . . . . .
H7 H 0.562333 0.799745 0.927061 0.062 Uiso 1 1 calc R . . . .
C6 C 0.3760(7) 0.7882(4) 0.9578(5) 0.0570(16) Uani 1 1 d . . . . .
H6 H 0.364097 0.810199 1.018568 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6544(5) 0.8218(4) 0.3797(5) 0.0507(14) Uani 1 1 d . . . . .
H15 H 0.637729 0.780565 0.466079 0.061 Uiso 1 1 calc R . . . .
C21 C 0.1775(5) 0.7061(4) 0.7992(5) 0.0511(14) Uani 1 1 d . . . . .
H21 H 0.210500 0.659077 0.755930 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5247(5) 0.9089(4) 0.2061(5) 0.0495(13) Uani 1 1 d . . . . .
H13 H 0.597041 0.939623 0.157603 0.059 Uiso 1 1 calc R . . . .
C12 C 0.4128(6) 0.9298(5) 0.1581(5) 0.0575(16) Uani 1 1 d . . . . .
H12 H 0.408788 0.975916 0.076300 0.069 Uiso 1 1 calc R . . . .
C25 C 0.6423(5) 0.7481(6) 0.7497(6) 0.0647(15) Uani 1 1 d . U . . .
H25 H 0.636995 0.711940 0.698287 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2750(6) 0.7627(4) 0.9264(5) 0.0528(14) Uani 1 1 d . . . . .
H5 H 0.194460 0.766557 0.966170 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3060(6) 0.8857(5) 0.2251(5) 0.0557(15) Uani 1 1 d . . . . .
H11 H 0.230049 0.901510 0.189118 0.067 Uiso 1 1 calc R . . . .
C18 C 0.1938(5) 0.7671(6) 0.4185(5) 0.0613(17) Uani 1 1 d . . . . .
H18 H 0.214890 0.723627 0.501611 0.074 Uiso 1 1 calc R . . . .
C17 C 0.7032(6) 0.9365(5) 0.3466(6) 0.078(2) Uani 1 1 d . . . . .
H17A H 0.720425 0.978379 0.262072 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.781228 0.918684 0.384676 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.639717 0.986768 0.371513 0.117 Uiso 1 1 calc GR . . . .
C22 C 0.1014(6) 0.8218(6) 0.7185(6) 0.0722(19) Uani 1 1 d . . . . .
H22A H 0.066852 0.868147 0.760230 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.031986 0.804109 0.692003 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.156177 0.867721 0.651170 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.1573(7) 0.6788(7) 0.3867(7) 0.097(3) Uani 1 1 d . . . . .
H19A H 0.129969 0.720745 0.307307 0.146 Uiso 1 1 calc GR . . . .
H19B H 0.088119 0.639937 0.440831 0.146 Uiso 1 1 calc GR . . . .
H19C H 0.230301 0.618668 0.391486 0.146 Uiso 1 1 calc GR . . . .
C16 C 0.7566(6) 0.7414(7) 0.3452(8) 0.107(3) Uani 1 1 d . . . . .
H16A H 0.723748 0.668949 0.362332 0.161 Uiso 1 1 calc GR . . . .
H16B H 0.830663 0.720370 0.389439 0.161 Uiso 1 1 calc GR . . . .
H16C H 0.780835 0.783659 0.261904 0.161 Uiso 1 1 calc GR . . . .
C23 C 0.0932(7) 0.6337(7) 0.9041(7) 0.105(3) Uani 1 1 d . . . . .
H23A H 0.145257 0.566267 0.961748 0.158 Uiso 1 1 calc GR . . . .
H23B H 0.032711 0.604131 0.879378 0.158 Uiso 1 1 calc GR . . . .
H23C H 0.047290 0.684028 0.938604 0.158 Uiso 1 1 calc GR . . . .
C20 C 0.0843(6) 0.8655(7) 0.4063(6) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.110608 0.922240 0.425385 0.143 Uiso 1 1 calc GR . . . .
H20B H 0.012651 0.830803 0.459495 0.143 Uiso 1 1 calc GR . . . .
H20C H 0.059160 0.906701 0.326178 0.143 Uiso 1 1 calc GR . . . .
C24 C 0.6776(8) 0.8706(7) 0.6715(7) 0.098(2) Uani 1 1 d . U . . .
H24A H 0.613533 0.917321 0.615280 0.147 Uiso 1 1 calc GR . . . .
H24B H 0.759830 0.864109 0.630041 0.147 Uiso 1 1 calc GR . . . .
H24C H 0.682473 0.909991 0.718480 0.147 Uiso 1 1 calc GR . . . .
C26 C 0.7430(8) 0.6658(8) 0.8352(8) 0.116(3) Uani 1 1 d . U . . .
H26A H 0.763920 0.705589 0.876571 0.174 Uiso 1 1 calc GR . . . .
H26B H 0.818979 0.647412 0.792176 0.174 Uiso 1 1 calc GR . . . .
H26C H 0.710138 0.592008 0.891245 0.174 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
Au1 C1 2.023(4) 2_666 ?
Au1 C1 2.023(4) . ?
Br1 C2 1.855(4) . ?
P1 F1 1.573(4) . ?
P1 F1 1.573(4) 2_577 ?
P1 F2 1.570(4) 2_577 ?
P1 F2 1.570(4) . ?
P1 F3 1.560(4) . ?
P1 F3 1.560(4) 2_577 ?
N1 N2 1.325(4) . ?
N1 C1 1.372(5) . ?
N1 C9 1.448(5) . ?
N3 N2 1.326(5) . ?
N3 C3 1.454(5) . ?
N3 C2 1.346(5) . ?
C1 C2 1.368(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.388(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.393(6) . ?
C10 C11 1.393(7) . ?
C10 C18 1.502(7) . ?
C4 C21 1.519(7) . ?
C4 C5 1.388(7) . ?
C8 C7 1.401(7) . ?
C8 C25 1.498(7) . ?
C14 C15 1.514(7) . ?
C14 C13 1.385(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.371(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(8) . ?
C15 H15 1.0000 . ?
C15 C17 1.512(7) . ?
C15 C16 1.534(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.522(8) . ?
C21 C23 1.524(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.373(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(8) . ?
C25 H25 1.0000 . ?
C25 C24 1.508(9) . ?
C25 C26 1.537(10) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.522(9) . ?
C18 C20 1.524(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 180.0(2) 2_666 . ?
F1 P1 F1 180.0 . 2_577 ?
F2 P1 F1 86.5(3) 2_577 2_577 ?
F2 P1 F1 86.5(3) . . ?
F2 P1 F1 93.5(3) . 2_577 ?
F2 P1 F1 93.5(3) 2_577 . ?
F2 P1 F2 180.0(3) 2_577 . ?
F3 P1 F1 90.0(2) 2_577 2_577 ?
F3 P1 F1 90.0(2) . . ?
F3 P1 F1 90.0(2) . 2_577 ?
F3 P1 F1 90.0(2) 2_577 . ?
F3 P1 F2 90.1(2) 2_577 2_577 ?
F3 P1 F2 89.9(2) 2_577 . ?
F3 P1 F2 90.1(2) . . ?
F3 P1 F2 89.9(2) . 2_577 ?
F3 P1 F3 180.0 2_577 . ?
N2 N1 C1 115.2(3) . . ?
N2 N1 C9 118.1(3) . . ?
C1 N1 C9 126.6(3) . . ?
N2 N3 C3 118.7(3) . . ?
N2 N3 C2 111.5(3) . . ?
C2 N3 C3 129.8(4) . . ?
N1 N2 N3 103.0(3) . . ?
N1 C1 Au1 123.9(3) . . ?
C2 C1 Au1 134.8(3) . . ?
C2 C1 N1 101.3(3) . . ?
C10 C9 N1 117.8(4) . . ?
C14 C9 N1 117.8(4) . . ?
C14 C9 C10 124.4(4) . . ?
C4 C3 N3 118.1(4) . . ?
C4 C3 C8 124.4(4) . . ?
C8 C3 N3 117.5(4) . . ?
N3 C2 Br1 121.2(3) . . ?
N3 C2 C1 109.0(4) . . ?
C1 C2 Br1 129.8(3) . . ?
C9 C10 C18 123.1(4) . . ?
C11 C10 C9 116.2(5) . . ?
C11 C10 C18 120.7(4) . . ?
C3 C4 C21 121.8(4) . . ?
C5 C4 C3 116.7(5) . . ?
C5 C4 C21 121.6(5) . . ?
C3 C8 C7 115.9(5) . . ?
C3 C8 C25 122.5(5) . . ?
C7 C8 C25 121.6(5) . . ?
C9 C14 C15 122.3(4) . . ?
C13 C14 C9 117.1(4) . . ?
C13 C14 C15 120.6(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C14 C15 H15 108.1 . . ?
C14 C15 C16 111.1(5) . . ?
C17 C15 C14 112.2(4) . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 109.1(5) . . ?
C16 C15 H15 108.1 . . ?
C4 C21 H21 108.5 . . ?
C4 C21 C22 110.4(4) . . ?
C4 C21 C23 110.8(5) . . ?
C22 C21 H21 108.5 . . ?
C22 C21 C23 110.0(5) . . ?
C23 C21 H21 108.5 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 119.1 . . ?
C13 C12 C11 121.9(5) . . ?
C11 C12 H12 119.1 . . ?
C8 C25 H25 106.7 . . ?
C8 C25 C24 112.4(5) . . ?
C8 C25 C26 111.0(6) . . ?
C24 C25 H25 106.7 . . ?
C24 C25 C26 112.8(6) . . ?
C26 C25 H25 106.7 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C18 H18 108.1 . . ?
C10 C18 C19 110.5(6) . . ?
C10 C18 C20 110.9(5) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 110.9(5) . . ?
C20 C18 H18 108.1 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 324.4 71.9 ?

_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_mo_xxy20180125aui02_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1857794'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 Au I2 N6, I'
_chemical_formula_sum            'C52 H68 Au I3 N6'
_chemical_formula_weight         1354.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8562(8)
_cell_length_b                   14.3575(10)
_cell_length_c                   21.5425(17)
_cell_angle_alpha                82.676(2)
_cell_angle_beta                 86.049(3)
_cell_angle_gamma                83.577(2)
_cell_volume                     3304.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.117
_cell_measurement_theta_min      2.492
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0848 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.8726. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6505
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      190.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11713
_reflns_number_total             14630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.124
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         14630
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.029
_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)+(0.0368P)²+6.3979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23, C24, C23, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C25(H25), C34(H34), C37(H37), C46(H46), C49(H49)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C19(H19), C20(H20), C21(H21), C29(H29), C30(H30),
 C31(H31), C42(H42), C43(H43), C44(H44)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C)
;
_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 0.22528(2) 0.68277(2) 0.73510(2) 0.02154(5) Uani 1 1 d . . . . .
I1 I 0.25006(3) 0.91067(2) 0.62377(2) 0.03217(8) Uani 1 1 d . . . . .
N4 N 0.1433(3) 0.6204(3) 0.87208(16) 0.0244(8) Uani 1 1 d . . . . .
C1 C 0.2884(4) 0.6927(3) 0.6443(2) 0.0228(9) Uani 1 1 d . . . . .
I2 I 0.14911(3) 0.90949(2) 0.81328(2) 0.03165(8) Uani 1 1 d . . . . .
N5 N 0.1117(3) 0.6497(3) 0.92807(17) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.2933(4) 0.7734(3) 0.60238(19) 0.0228(9) Uani 1 1 d . . . . .
N6 N 0.1099(3) 0.7424(3) 0.91659(16) 0.0251(8) Uani 1 1 d . . . . .
C3 C 0.1636(4) 0.6910(3) 0.8246(2) 0.0239(10) Uani 1 1 d . . . . .
I3 I 0.17787(5) 1.10844(3) 0.70860(2) 0.05908(13) Uani 1 1 d . . . . .
N1 N 0.3285(3) 0.6225(3) 0.60804(16) 0.0226(8) Uani 1 1 d . . . . .
C4 C 0.1402(4) 0.7712(3) 0.8554(2) 0.0246(10) Uani 1 1 d . . . . .
C5 C 0.3540(5) 0.8030(3) 0.4857(2) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.3571(3) 0.6532(3) 0.54778(16) 0.0243(8) Uani 1 1 d . . . . .
C6 C 0.2519(5) 0.8261(4) 0.4486(2) 0.0364(12) Uani 1 1 d . . . . .
N3 N 0.3345(3) 0.7462(3) 0.54547(16) 0.0235(8) Uani 1 1 d . . . . .
C9 C 0.4868(6) 0.8800(4) 0.4096(3) 0.0483(15) Uani 1 1 d . . . . .
H9 H 0.565956 0.899085 0.395407 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3899(7) 0.9040(4) 0.3718(2) 0.0519(16) Uani 1 1 d . . . . .
H8 H 0.402936 0.938904 0.331771 0.062 Uiso 1 1 calc R . . . .
C7 C 0.2743(6) 0.8787(4) 0.3904(2) 0.0468(15) Uani 1 1 d . . . . .
H7 H 0.207931 0.897148 0.363385 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4731(5) 0.8281(3) 0.4685(2) 0.0336(11) Uani 1 1 d . . . . .
C11 C 0.5812(5) 0.8033(4) 0.5107(2) 0.0396(12) Uani 1 1 d . . . . .
H11 H 0.553612 0.760672 0.548263 0.048 Uiso 1 1 calc R . . . .
C12 C 0.6917(6) 0.7522(6) 0.4785(3) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.757689 0.734603 0.507953 0.114 Uiso 1 1 calc GR . . . .
H12B H 0.722071 0.793550 0.442335 0.114 Uiso 1 1 calc GR . . . .
H12C H 0.666963 0.695083 0.464387 0.114 Uiso 1 1 calc GR . . . .
C13 C 0.6206(7) 0.8914(5) 0.5335(4) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.684686 0.872889 0.563838 0.108 Uiso 1 1 calc GR . . . .
H13B H 0.548565 0.925721 0.553417 0.108 Uiso 1 1 calc GR . . . .
H13C H 0.653786 0.932211 0.497690 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.0821(7) 0.7296(5) 0.4272(4) 0.0665(19) Uani 1 1 d . . . . .
H15A H 0.003943 0.706690 0.444993 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.145945 0.676053 0.424973 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.069892 0.762600 0.385056 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.1234(5) 0.7975(4) 0.4688(3) 0.0434(13) Uani 1 1 d . . . . .
H14 H 0.127088 0.763898 0.512390 0.052 Uiso 1 1 calc R . . . .
C16 C 0.0273(6) 0.8830(5) 0.4706(4) 0.073(2) Uani 1 1 d . . . . .
H16A H -0.052418 0.862358 0.487839 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.017700 0.915100 0.427967 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.054822 0.926518 0.497010 0.109 Uiso 1 1 calc GR . . . .
C17 C 0.3532(4) 0.5222(3) 0.6277(2) 0.0254(10) Uani 1 1 d . . . . .
C18 C 0.2517(5) 0.4704(3) 0.6435(2) 0.0301(11) Uani 1 1 d . . . . .
C19 C 0.2787(6) 0.3747(4) 0.6641(3) 0.0446(14) Uani 1 1 d . . . . .
H19 H 0.212996 0.336477 0.675929 0.054 Uiso 1 1 calc R . . . .
C20 C 0.4014(6) 0.3349(4) 0.6675(3) 0.0515(16) Uani 1 1 d . . . . .
H20 H 0.418162 0.269508 0.681609 0.062 Uiso 1 1 calc R . . . .
C21 C 0.4974(6) 0.3875(4) 0.6512(3) 0.0450(14) Uani 1 1 d . . . . .
H21 H 0.580158 0.358039 0.653134 0.054 Uiso 1 1 calc R . . . .
C22 C 0.4766(5) 0.4845(3) 0.6315(2) 0.0308(11) Uani 1 1 d . . . . .
C23 C 0.5840(5) 0.5430(4) 0.6150(4) 0.0606(13) Uani 1 1 d . U . . .
H23 H 0.549724 0.610831 0.607776 0.073 Uiso 1 1 calc R . . . .
C24 C 0.6553(8) 0.5178(6) 0.5559(4) 0.096(2) Uani 1 1 d . U . . .
H24A H 0.731374 0.549528 0.550132 0.144 Uiso 1 1 calc GR . . . .
H24B H 0.603983 0.538282 0.519981 0.144 Uiso 1 1 calc GR . . . .
H24C H 0.676873 0.449321 0.559164 0.144 Uiso 1 1 calc GR . . . .
C25 C 0.1188(4) 0.5136(4) 0.6372(2) 0.0339(11) Uani 1 1 d . . . . .
H25 H 0.113722 0.580296 0.646783 0.041 Uiso 1 1 calc R . . . .
C26 C 0.0273(6) 0.4624(6) 0.6821(3) 0.078(2) Uani 1 1 d . . . . .
H26A H -0.055911 0.496151 0.678465 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.052503 0.460030 0.725191 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.026533 0.397965 0.671757 0.117 Uiso 1 1 calc GR . . . .
C27 C 0.0804(6) 0.5155(5) 0.5697(3) 0.0604(18) Uani 1 1 d . . . . .
H27A H -0.006071 0.542998 0.566561 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.088462 0.450933 0.558500 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.134199 0.553676 0.540985 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.2616(5) 0.4695(3) 0.8550(2) 0.0337(11) Uani 1 1 d . . . . .
C29 C 0.2605(6) 0.3767(4) 0.8452(3) 0.0456(14) Uani 1 1 d . . . . .
H29 H 0.336784 0.339538 0.837469 0.055 Uiso 1 1 calc R . . . .
C30 C 0.1499(7) 0.3367(4) 0.8464(3) 0.0589(18) Uani 1 1 d . . . . .
H30 H 0.151288 0.272793 0.838875 0.071 Uiso 1 1 calc R . . . .
C31 C 0.0376(6) 0.3884(4) 0.8584(3) 0.0480(15) Uani 1 1 d . . . . .
H31 H -0.037029 0.359009 0.860416 0.058 Uiso 1 1 calc R . . . .
C32 C 0.0324(5) 0.4830(3) 0.8677(2) 0.0336(11) Uani 1 1 d . . . . .
C33 C 0.1455(5) 0.5203(3) 0.8662(2) 0.0267(10) Uani 1 1 d . . . . .
C34 C 0.3819(4) 0.5124(3) 0.8588(2) 0.0327(11) Uani 1 1 d . . . . .
H34 H 0.369627 0.579785 0.839688 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4139(6) 0.5115(5) 0.9261(3) 0.0562(17) Uani 1 1 d . . . . .
H35A H 0.490218 0.541691 0.927138 0.084 Uiso 1 1 calc GR . . . .
H35B H 0.426252 0.446156 0.946026 0.084 Uiso 1 1 calc GR . . . .
H35C H 0.345860 0.546174 0.948724 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.4909(6) 0.4629(5) 0.8220(3) 0.071(2) Uani 1 1 d . . . . .
H36A H 0.563872 0.497582 0.821458 0.106 Uiso 1 1 calc GR . . . .
H36B H 0.468336 0.461406 0.778854 0.106 Uiso 1 1 calc GR . . . .
H36C H 0.510130 0.398236 0.842068 0.106 Uiso 1 1 calc GR . . . .
C37 C -0.0917(5) 0.5411(4) 0.8763(3) 0.0413(13) Uani 1 1 d . . . . .
H37 H -0.077446 0.598447 0.895598 0.050 Uiso 1 1 calc R . . . .
C38 C -0.1837(7) 0.4884(7) 0.9184(4) 0.095(3) Uani 1 1 d . . . . .
H38A H -0.259082 0.530811 0.925637 0.142 Uiso 1 1 calc GR . . . .
H38B H -0.147253 0.465047 0.958600 0.142 Uiso 1 1 calc GR . . . .
H38C H -0.204597 0.434897 0.898573 0.142 Uiso 1 1 calc GR . . . .
C39 C -0.1462(7) 0.5734(7) 0.8131(4) 0.099(3) Uani 1 1 d . . . . .
H39A H -0.222069 0.616114 0.818750 0.149 Uiso 1 1 calc GR . . . .
H39B H -0.166056 0.518424 0.794537 0.149 Uiso 1 1 calc GR . . . .
H39C H -0.085781 0.606616 0.785260 0.149 Uiso 1 1 calc GR . . . .
C40 C 0.0769(5) 0.7989(3) 0.9681(2) 0.0280(10) Uani 1 1 d . . . . .
C41 C -0.0493(5) 0.8223(4) 0.9817(2) 0.0355(12) Uani 1 1 d . . . . .
C42 C -0.0787(5) 0.8721(4) 1.0335(3) 0.0453(14) Uani 1 1 d . . . . .
H42 H -0.163090 0.889308 1.045701 0.054 Uiso 1 1 calc R . . . .
C43 C 0.0142(6) 0.8963(4) 1.0668(3) 0.0497(15) Uani 1 1 d . . . . .
H43 H -0.007733 0.929614 1.102021 0.060 Uiso 1 1 calc R . . . .
C44 C 0.1374(5) 0.8740(4) 1.0508(2) 0.0430(14) Uani 1 1 d . . . . .
H44 H 0.199102 0.892862 1.074359 0.052 Uiso 1 1 calc R . . . .
C45 C 0.1726(5) 0.8236(4) 1.0000(2) 0.0341(11) Uani 1 1 d . . . . .
C46 C 0.3090(5) 0.8005(4) 0.9818(2) 0.0389(12) Uani 1 1 d . . . . .
H46 H 0.314368 0.771441 0.941747 0.047 Uiso 1 1 calc R . . . .
C47 C 0.3759(6) 0.8895(4) 0.9697(3) 0.0565(16) Uani 1 1 d . . . . .
H47A H 0.461157 0.873346 0.953521 0.085 Uiso 1 1 calc GR . . . .
H47B H 0.377230 0.917090 1.008899 0.085 Uiso 1 1 calc GR . . . .
H47C H 0.332168 0.935183 0.938793 0.085 Uiso 1 1 calc GR . . . .
C48 C 0.3730(6) 0.7288(4) 1.0310(3) 0.0600(18) Uani 1 1 d . . . . .
H48A H 0.459890 0.713569 1.016961 0.090 Uiso 1 1 calc GR . . . .
H48B H 0.330735 0.671208 1.036852 0.090 Uiso 1 1 calc GR . . . .
H48C H 0.369481 0.755575 1.070795 0.090 Uiso 1 1 calc GR . . . .
C49 C -0.1506(5) 0.7952(4) 0.9449(2) 0.0414(13) Uani 1 1 d . . . . .
H49 H -0.109686 0.761853 0.909657 0.050 Uiso 1 1 calc R . . . .
C50 C -0.2289(7) 0.8835(5) 0.9160(4) 0.072(2) Uani 1 1 d . . . . .
H50A H -0.291382 0.864844 0.890623 0.108 Uiso 1 1 calc GR . . . .
H50B H -0.174980 0.924417 0.889454 0.108 Uiso 1 1 calc GR . . . .
H50C H -0.270322 0.917651 0.949521 0.108 Uiso 1 1 calc GR . . . .
C51 C -0.2318(6) 0.7282(6) 0.9841(3) 0.071(2) Uani 1 1 d . . . . .
H51A H -0.290451 0.707451 0.957382 0.106 Uiso 1 1 calc GR . . . .
H51B H -0.277916 0.760547 1.017250 0.106 Uiso 1 1 calc GR . . . .
H51C H -0.179665 0.673131 1.002981 0.106 Uiso 1 1 calc GR . . . .
C52 C 0.6739(9) 0.5324(7) 0.6670(4) 0.100(2) Uani 1 1 d . U . . .
H52A H 0.744132 0.568747 0.653230 0.150 Uiso 1 1 calc GR . . . .
H52B H 0.704258 0.465613 0.676945 0.150 Uiso 1 1 calc GR . . . .
H52C H 0.631343 0.555972 0.704407 0.150 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
Au1 C1 2.021(4) . ?
Au1 C3 2.010(4) . ?
I1 C2 2.077(4) . ?
N4 N5 1.337(5) . ?
N4 C3 1.370(5) . ?
N4 C33 1.456(6) . ?
C1 C2 1.378(6) . ?
C1 N1 1.367(5) . ?
I2 C4 2.085(4) . ?
N5 N6 1.322(5) . ?
C2 N3 1.365(5) . ?
N6 C4 1.359(5) . ?
N6 C40 1.459(5) . ?
C3 C4 1.392(6) . ?
N1 N2 1.343(5) . ?
N1 C17 1.449(6) . ?
C5 C6 1.396(7) . ?
C5 N3 1.449(5) . ?
C5 C10 1.394(7) . ?
N2 N3 1.326(5) . ?
C6 C7 1.401(7) . ?
C6 C14 1.518(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.362(9) . ?
C9 C10 1.396(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.364(9) . ?
C7 H7 0.9500 . ?
C10 C11 1.517(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.509(8) . ?
C11 C13 1.526(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.526(8) . ?
C14 H14 1.0000 . ?
C14 C16 1.521(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(7) . ?
C17 C22 1.392(6) . ?
C18 C19 1.393(7) . ?
C18 C25 1.514(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.356(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(7) . ?
C22 C23 1.509(8) . ?
C23 H23 1.0000 . ?
C23 C24 1.507(10) . ?
C23 C52 1.517(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.521(8) . ?
C25 C27 1.536(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.376(7) . ?
C28 C33 1.407(7) . ?
C28 C34 1.517(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(7) . ?
C32 C33 1.390(7) . ?
C32 C37 1.516(7) . ?
C34 H34 1.0000 . ?
C34 C35 1.513(7) . ?
C34 C36 1.536(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.505(8) . ?
C37 C39 1.518(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.394(7) . ?
C40 C45 1.385(7) . ?
C41 C42 1.401(7) . ?
C41 C49 1.512(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(7) . ?
C45 C46 1.517(7) . ?
C46 H46 1.0000 . ?
C46 C47 1.524(8) . ?
C46 C48 1.527(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.531(8) . ?
C49 C51 1.516(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C3 Au1 C1 172.58(17) . . ?
N5 N4 C3 114.8(4) . . ?
N5 N4 C33 118.5(3) . . ?
C3 N4 C33 126.6(4) . . ?
C2 C1 Au1 127.6(3) . . ?
N1 C1 Au1 129.4(3) . . ?
N1 C1 C2 102.9(4) . . ?
N6 N5 N4 103.4(3) . . ?
C1 C2 I1 125.6(3) . . ?
N3 C2 I1 126.9(3) . . ?
N3 C2 C1 107.5(4) . . ?
N5 N6 C4 112.1(4) . . ?
N5 N6 C40 118.7(3) . . ?
C4 N6 C40 129.2(4) . . ?
N4 C3 Au1 129.8(3) . . ?
N4 C3 C4 101.9(4) . . ?
C4 C3 Au1 128.1(3) . . ?
C1 N1 C17 128.2(4) . . ?
N2 N1 C1 114.4(4) . . ?
N2 N1 C17 117.2(3) . . ?
N6 C4 I2 127.2(3) . . ?
N6 C4 C3 107.6(4) . . ?
C3 C4 I2 125.1(3) . . ?
C6 C5 N3 117.0(4) . . ?
C10 C5 C6 124.8(4) . . ?
C10 C5 N3 118.1(4) . . ?
N3 N2 N1 103.2(3) . . ?
C5 C6 C7 115.8(5) . . ?
C5 C6 C14 123.4(4) . . ?
C7 C6 C14 120.8(5) . . ?
C2 N3 C5 129.8(4) . . ?
N2 N3 C2 112.1(3) . . ?
N2 N3 C5 118.2(3) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(5) . . ?
C10 C9 H9 119.1 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.1(5) . . ?
C7 C8 H8 119.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C5 C10 C9 115.4(5) . . ?
C5 C10 C11 123.2(4) . . ?
C9 C10 C11 121.4(5) . . ?
C10 C11 H11 108.1 . . ?
C10 C11 C13 111.2(5) . . ?
C12 C11 C10 112.0(5) . . ?
C12 C11 H11 108.1 . . ?
C12 C11 C13 109.3(6) . . ?
C13 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C6 C14 C15 112.1(5) . . ?
C6 C14 H14 107.6 . . ?
C6 C14 C16 111.8(5) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 C15 109.9(5) . . ?
C16 C14 H14 107.6 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 117.9(4) . . ?
C22 C17 N1 117.7(4) . . ?
C22 C17 C18 124.3(4) . . ?
C17 C18 C25 122.7(4) . . ?
C19 C18 C17 116.5(5) . . ?
C19 C18 C25 120.9(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 116.4(5) . . ?
C17 C22 C23 122.9(4) . . ?
C21 C22 C23 120.8(5) . . ?
C22 C23 H23 108.1 . . ?
C22 C23 C52 112.5(6) . . ?
C24 C23 C22 111.5(6) . . ?
C24 C23 H23 108.1 . . ?
C24 C23 C52 108.4(6) . . ?
C52 C23 H23 108.1 . . ?
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 . . ?
C18 C25 H25 108.0 . . ?
C18 C25 C26 112.9(5) . . ?
C18 C25 C27 110.6(4) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 109.3(5) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.5(5) . . ?
C29 C28 C34 121.8(5) . . ?
C33 C28 C34 121.5(4) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C37 120.4(5) . . ?
C33 C32 C31 116.4(5) . . ?
C33 C32 C37 123.1(4) . . ?
C28 C33 N4 117.6(4) . . ?
C32 C33 N4 117.9(4) . . ?
C32 C33 C28 124.3(4) . . ?
C28 C34 H34 107.7 . . ?
C28 C34 C36 112.4(5) . . ?
C35 C34 C28 111.3(4) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C36 109.9(5) . . ?
C36 C34 H34 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37 108.1 . . ?
C32 C37 C39 110.2(5) . . ?
C38 C37 C32 112.8(5) . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 109.3(6) . . ?
C39 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N6 116.8(4) . . ?
C45 C40 N6 117.7(4) . . ?
C45 C40 C41 125.5(4) . . ?
C40 C41 C42 115.6(5) . . ?
C40 C41 C49 123.6(4) . . ?
C42 C41 C49 120.8(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 118.9 . . ?
C44 C43 C42 122.1(5) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(5) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 116.2(5) . . ?
C40 C45 C46 123.7(4) . . ?
C44 C45 C46 120.1(5) . . ?
C45 C46 H46 107.7 . . ?
C45 C46 C47 111.3(5) . . ?
C45 C46 C48 111.6(5) . . ?
C47 C46 H46 107.7 . . ?
C47 C46 C48 110.7(5) . . ?
C48 C46 H46 107.7 . . ?
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 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49 107.6 . . ?
C41 C49 C50 110.5(5) . . ?
C41 C49 C51 112.3(5) . . ?
C50 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
C51 C49 C50 110.9(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C23 C52 H52A 109.5 . . ?
C23 C52 H52B 109.5 . . ?
C23 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 C2 I1 5.7(6) . . . . ?
Au1 C1 C2 N3 -175.9(3) . . . . ?
Au1 C1 N1 N2 175.8(3) . . . . ?
Au1 C1 N1 C17 -9.8(7) . . . . ?
Au1 C3 C4 I2 5.6(6) . . . . ?
Au1 C3 C4 N6 -175.0(3) . . . . ?
I1 C2 N3 C5 -2.8(7) . . . . ?
I1 C2 N3 N2 178.2(3) . . . . ?
N4 N5 N6 C4 -0.4(5) . . . . ?
N4 N5 N6 C40 179.3(4) . . . . ?
N4 C3 C4 I2 -178.9(3) . . . . ?
N4 C3 C4 N6 0.4(5) . . . . ?
C1 C2 N3 C5 178.8(4) . . . . ?
C1 C2 N3 N2 -0.2(5) . . . . ?
C1 N1 N2 N3 0.1(5) . . . . ?
C1 N1 C17 C18 74.3(6) . . . . ?
C1 N1 C17 C22 -103.8(5) . . . . ?
N5 N4 C3 Au1 174.6(3) . . . . ?
N5 N4 C3 C4 -0.7(5) . . . . ?
N5 N4 C33 C28 -111.8(5) . . . . ?
N5 N4 C33 C32 72.7(5) . . . . ?
N5 N6 C4 I2 179.3(3) . . . . ?
N5 N6 C4 C3 0.0(5) . . . . ?
N5 N6 C40 C41 -84.5(5) . . . . ?
N5 N6 C40 C45 94.6(5) . . . . ?
C2 C1 N1 N2 -0.2(5) . . . . ?
C2 C1 N1 C17 174.2(4) . . . . ?
N6 C40 C41 C42 176.7(4) . . . . ?
N6 C40 C41 C49 -2.1(7) . . . . ?
N6 C40 C45 C44 -177.2(4) . . . . ?
N6 C40 C45 C46 3.9(7) . . . . ?
C3 N4 N5 N6 0.7(5) . . . . ?
C3 N4 C33 C28 72.4(6) . . . . ?
C3 N4 C33 C32 -103.1(5) . . . . ?
N1 C1 C2 I1 -178.2(3) . . . . ?
N1 C1 C2 N3 0.2(5) . . . . ?
N1 N2 N3 C2 0.1(5) . . . . ?
N1 N2 N3 C5 -179.1(4) . . . . ?
N1 C17 C18 C19 -178.0(4) . . . . ?
N1 C17 C18 C25 3.7(7) . . . . ?
N1 C17 C22 C21 179.5(4) . . . . ?
N1 C17 C22 C23 -1.1(7) . . . . ?
C4 N6 C40 C41 95.2(6) . . . . ?
C4 N6 C40 C45 -85.7(6) . . . . ?
C5 C6 C7 C8 0.8(8) . . . . ?
C5 C6 C14 C15 -115.4(6) . . . . ?
C5 C6 C14 C16 120.7(6) . . . . ?
C5 C10 C11 C12 126.2(6) . . . . ?
C5 C10 C11 C13 -111.2(6) . . . . ?
N2 N1 C17 C18 -111.5(5) . . . . ?
N2 N1 C17 C22 70.5(5) . . . . ?
C6 C5 N3 C2 -86.6(6) . . . . ?
C6 C5 N3 N2 92.4(5) . . . . ?
C6 C5 C10 C9 0.0(7) . . . . ?
C6 C5 C10 C11 178.7(5) . . . . ?
N3 C5 C6 C7 -178.3(4) . . . . ?
N3 C5 C6 C14 2.1(7) . . . . ?
N3 C5 C10 C9 177.9(4) . . . . ?
N3 C5 C10 C11 -3.4(7) . . . . ?
C9 C8 C7 C6 -0.9(9) . . . . ?
C9 C10 C11 C12 -55.2(7) . . . . ?
C9 C10 C11 C13 67.4(7) . . . . ?
C8 C9 C10 C5 -0.1(8) . . . . ?
C8 C9 C10 C11 -178.8(5) . . . . ?
C7 C6 C14 C15 64.9(7) . . . . ?
C7 C6 C14 C16 -59.0(7) . . . . ?
C10 C5 C6 C7 -0.3(7) . . . . ?
C10 C5 C6 C14 180.0(5) . . . . ?
C10 C5 N3 C2 95.4(6) . . . . ?
C10 C5 N3 N2 -85.6(5) . . . . ?
C10 C9 C8 C7 0.5(9) . . . . ?
C14 C6 C7 C8 -179.5(5) . . . . ?
C17 N1 N2 N3 -175.0(4) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C17 C18 C25 C26 -153.7(5) . . . . ?
C17 C18 C25 C27 83.5(6) . . . . ?
C17 C22 C23 C24 -110.7(6) . . . . ?
C17 C22 C23 C52 127.2(6) . . . . ?
C18 C17 C22 C21 1.6(7) . . . . ?
C18 C17 C22 C23 -179.0(5) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C19 C18 C25 C26 28.1(7) . . . . ?
C19 C18 C25 C27 -94.7(6) . . . . ?
C19 C20 C21 C22 1.4(9) . . . . ?
C20 C21 C22 C17 -2.2(8) . . . . ?
C20 C21 C22 C23 178.4(6) . . . . ?
C21 C22 C23 C24 68.7(8) . . . . ?
C21 C22 C23 C52 -53.4(8) . . . . ?
C22 C17 C18 C19 -0.1(7) . . . . ?
C22 C17 C18 C25 -178.4(4) . . . . ?
C25 C18 C19 C20 177.6(5) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C29 C28 C33 N4 -175.5(4) . . . . ?
C29 C28 C33 C32 -0.3(7) . . . . ?
C29 C28 C34 C35 -97.0(6) . . . . ?
C29 C28 C34 C36 26.8(7) . . . . ?
C29 C30 C31 C32 2.0(9) . . . . ?
C30 C31 C32 C33 -2.1(8) . . . . ?
C30 C31 C32 C37 175.6(5) . . . . ?
C31 C32 C33 N4 176.5(4) . . . . ?
C31 C32 C33 C28 1.2(7) . . . . ?
C31 C32 C37 C38 42.5(8) . . . . ?
C31 C32 C37 C39 -80.0(7) . . . . ?
C33 N4 N5 N6 -175.6(4) . . . . ?
C33 N4 C3 Au1 -9.5(7) . . . . ?
C33 N4 C3 C4 175.2(4) . . . . ?
C33 C28 C29 C30 0.1(8) . . . . ?
C33 C28 C34 C35 77.9(6) . . . . ?
C33 C28 C34 C36 -158.4(5) . . . . ?
C33 C32 C37 C38 -140.0(6) . . . . ?
C33 C32 C37 C39 97.5(7) . . . . ?
C34 C28 C29 C30 175.2(5) . . . . ?
C34 C28 C33 N4 9.4(6) . . . . ?
C34 C28 C33 C32 -175.4(4) . . . . ?
C37 C32 C33 N4 -1.1(7) . . . . ?
C37 C32 C33 C28 -176.3(5) . . . . ?
C40 N6 C4 I2 -0.3(7) . . . . ?
C40 N6 C4 C3 -179.7(4) . . . . ?
C40 C41 C42 C43 1.1(8) . . . . ?
C40 C41 C49 C50 -119.9(6) . . . . ?
C40 C41 C49 C51 115.7(6) . . . . ?
C40 C45 C46 C47 123.2(6) . . . . ?
C40 C45 C46 C48 -112.5(6) . . . . ?
C41 C40 C45 C44 1.8(8) . . . . ?
C41 C40 C45 C46 -177.1(5) . . . . ?
C41 C42 C43 C44 0.6(10) . . . . ?
C42 C41 C49 C50 61.4(7) . . . . ?
C42 C41 C49 C51 -63.0(7) . . . . ?
C42 C43 C44 C45 -1.2(9) . . . . ?
C43 C44 C45 C40 0.1(8) . . . . ?
C43 C44 C45 C46 178.9(5) . . . . ?
C44 C45 C46 C47 -55.6(7) . . . . ?
C44 C45 C46 C48 68.7(7) . . . . ?
C45 C40 C41 C42 -2.3(8) . . . . ?
C45 C40 C41 C49 178.9(5) . . . . ?
C49 C41 C42 C43 179.9(6) . . . . ?

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

data_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1857797'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 Cu I2 N3'
_chemical_formula_sum            'C26 H34 Cu I2 N3'
_chemical_formula_weight         705.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6810(7)
_cell_length_b                   22.4092(15)
_cell_length_c                   14.0787(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.066(2)
_cell_angle_gamma                90
_cell_volume                     2935.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    2.865
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.4203
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23448
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      153.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5219
_reflns_number_total             5985
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.105
_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)+(0.0170P)²+5.2928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(I3)=1-FVAR(1)
 Sof(I2)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5992(4) 0.32511(17) 0.3451(3) 0.0371(8) Uani 1 1 d . . . . .
I2 I 0.86635(10) 0.17641(4) 0.46555(8) 0.0497(4) Uani 0.744(9) 1 d . . P A 1
I3 I 0.8883(10) 0.1698(3) 0.4843(8) 0.1234(16) Uani 0.256(9) 1 d . . P A 2
Cu1 Cu 0.70600(5) 0.25517(2) 0.39289(3) 0.03690(12) Uani 1 1 d . . . . .
N1 N 0.5172(3) 0.35516(13) 0.3943(2) 0.0334(6) Uani 1 1 d . . . . .
C2 C 0.6016(4) 0.36521(16) 0.2705(3) 0.0358(8) Uani 1 1 d . . . . .
I1 I 0.69664(3) 0.35427(2) 0.15643(2) 0.04545(9) Uani 1 1 d . . . . .
N2 N 0.4729(3) 0.40927(13) 0.3595(2) 0.0354(6) Uani 1 1 d . . . . .
N3 N 0.5269(3) 0.41473(13) 0.2829(2) 0.0331(6) Uani 1 1 d . . . . .
C3 C 0.5110(4) 0.47070(16) 0.2296(3) 0.0358(8) Uani 1 1 d . . . . .
C4 C 0.6199(4) 0.51252(18) 0.2610(3) 0.0440(9) Uani 1 1 d . . . . .
C5 C 0.6033(5) 0.5659(2) 0.2094(4) 0.0579(11) Uani 1 1 d . . . . .
H5 H 0.674686 0.595981 0.228476 0.069 Uiso 1 1 calc R . . . .
C6 C 0.4841(6) 0.5757(2) 0.1305(4) 0.0659(13) Uani 1 1 d . . . . .
H6 H 0.474654 0.612461 0.095716 0.079 Uiso 1 1 calc R . . . .
C8 C 0.3891(4) 0.47882(19) 0.1502(3) 0.0446(9) Uani 1 1 d . . . . .
C7 C 0.3799(5) 0.5334(2) 0.1019(3) 0.0615(12) Uani 1 1 d . . . . .
H7 H 0.298732 0.541408 0.047554 0.074 Uiso 1 1 calc R . . . .
C9 C 0.7513(5) 0.5030(2) 0.3491(4) 0.0579(12) Uani 1 1 d . . . . .
H9 H 0.744636 0.461758 0.374783 0.069 Uiso 1 1 calc R . . . .
C00Q C 0.7005(7) 0.4343(3) 0.6384(6) 0.103(2) Uani 1 1 d . . . . .
H00A H 0.792749 0.455185 0.650835 0.155 Uiso 1 1 calc GR . . . .
H00B H 0.677943 0.427463 0.701230 0.155 Uiso 1 1 calc GR . . . .
H00C H 0.624721 0.458760 0.595172 0.155 Uiso 1 1 calc GR . . . .
C10 C 0.7517(8) 0.5457(3) 0.4308(4) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.758070 0.586654 0.407842 0.168 Uiso 1 1 calc GR . . . .
H10B H 0.834468 0.537476 0.487535 0.168 Uiso 1 1 calc GR . . . .
H10C H 0.662789 0.541061 0.450460 0.168 Uiso 1 1 calc GR . . . .
C11 C 0.8889(6) 0.5061(4) 0.3166(6) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.879975 0.479985 0.259404 0.168 Uiso 1 1 calc GR . . . .
H11B H 0.970472 0.493176 0.370988 0.168 Uiso 1 1 calc GR . . . .
H11C H 0.904533 0.547294 0.298421 0.168 Uiso 1 1 calc GR . . . .
C12 C 0.2705(5) 0.4327(2) 0.1193(3) 0.0590(12) Uani 1 1 d . . . . .
H12 H 0.302941 0.395692 0.158879 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2411(8) 0.4168(4) 0.0107(5) 0.125(3) Uani 1 1 d . . . . .
H13A H 0.331599 0.406295 -0.003528 0.187 Uiso 1 1 calc GR . . . .
H13B H 0.197614 0.451082 -0.029843 0.187 Uiso 1 1 calc GR . . . .
H13C H 0.175107 0.382755 -0.004600 0.187 Uiso 1 1 calc GR . . . .
C14 C 0.1348(7) 0.4542(3) 0.1409(6) 0.107(2) Uani 1 1 d . . . . .
H14A H 0.104034 0.491780 0.105928 0.160 Uiso 1 1 calc GR . . . .
H14B H 0.153043 0.460556 0.212220 0.160 Uiso 1 1 calc GR . . . .
H14C H 0.059069 0.424171 0.118764 0.160 Uiso 1 1 calc GR . . . .
C15 C 0.4756(4) 0.33286(16) 0.4788(3) 0.0380(8) Uani 1 1 d . . . . .
C16 C 0.5704(4) 0.34040(19) 0.5722(3) 0.0445(9) Uani 1 1 d . . . . .
C17 C 0.5306(6) 0.3156(2) 0.6512(3) 0.0608(12) Uani 1 1 d . . . . .
H17 H 0.592547 0.319337 0.716282 0.073 Uiso 1 1 calc R . . . .
C18 C 0.4006(6) 0.2854(2) 0.6357(4) 0.0674(14) Uani 1 1 d . . . . .
H18 H 0.374680 0.268916 0.690488 0.081 Uiso 1 1 calc R . . . .
C19 C 0.3101(5) 0.2791(2) 0.5432(4) 0.0607(12) Uani 1 1 d . . . . .
H19 H 0.221846 0.258437 0.534633 0.073 Uiso 1 1 calc R . . . .
C20 C 0.3447(4) 0.30255(19) 0.4604(3) 0.0473(9) Uani 1 1 d . . . . .
C21 C 0.2421(5) 0.2953(2) 0.3574(3) 0.0593(12) Uani 1 1 d . . . . .
H21 H 0.292340 0.310103 0.308690 0.071 Uiso 1 1 calc R . . . .
C22 C 0.1091(7) 0.3336(4) 0.3468(5) 0.117(3) Uani 1 1 d . . . . .
H22A H 0.041423 0.326727 0.281666 0.176 Uiso 1 1 calc GR . . . .
H22B H 0.136768 0.375749 0.353321 0.176 Uiso 1 1 calc GR . . . .
H22C H 0.063462 0.322858 0.398425 0.176 Uiso 1 1 calc GR . . . .
C23 C 0.2022(8) 0.2304(3) 0.3331(5) 0.098(2) Uani 1 1 d . . . . .
H23A H 0.145776 0.215659 0.376313 0.146 Uiso 1 1 calc GR . . . .
H23B H 0.289966 0.206482 0.343504 0.146 Uiso 1 1 calc GR . . . .
H23C H 0.145216 0.227054 0.263993 0.146 Uiso 1 1 calc GR . . . .
C24 C 0.7098(5) 0.3746(2) 0.5885(3) 0.0505(10) Uani 1 1 d . . . . .
H24 H 0.724442 0.383043 0.522269 0.061 Uiso 1 1 calc R . . . .
C25 C 0.8392(6) 0.3377(3) 0.6481(5) 0.0904(19) Uani 1 1 d . . . . .
H25A H 0.837188 0.298165 0.617895 0.136 Uiso 1 1 calc GR . . . .
H25B H 0.833974 0.333205 0.716307 0.136 Uiso 1 1 calc GR . . . .
H25C H 0.928613 0.358122 0.648078 0.136 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
C1 Cu1 1.896(4) . ?
C1 N1 1.366(5) . ?
C1 C2 1.388(5) . ?
I2 Cu1 2.3858(8) . ?
I3 Cu1 2.678(12) . ?
N1 N2 1.333(4) . ?
N1 C15 1.446(4) . ?
C2 I1 2.075(3) . ?
C2 N3 1.362(4) . ?
N2 N3 1.329(4) . ?
N3 C3 1.447(4) . ?
C3 C4 1.388(5) . ?
C3 C8 1.394(5) . ?
C4 C5 1.385(6) . ?
C4 C9 1.526(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(7) . ?
C8 C7 1.390(6) . ?
C8 C12 1.516(6) . ?
C7 H7 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.496(8) . ?
C9 C11 1.525(8) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00C 0.9800 . ?
C00Q C24 1.526(7) . ?
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 H12 1.0000 . ?
C12 C13 1.518(7) . ?
C12 C14 1.507(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(5) . ?
C15 C20 1.397(6) . ?
C16 C17 1.389(6) . ?
C16 C24 1.513(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(6) . ?
C20 C21 1.523(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.519(8) . ?
C21 C23 1.520(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.542(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 C1 Cu1 124.4(3) . . ?
N1 C1 C2 101.4(3) . . ?
C2 C1 Cu1 133.0(3) . . ?
C1 Cu1 I2 171.93(12) . . ?
C1 Cu1 I3 169.50(18) . . ?
C1 N1 C15 125.4(3) . . ?
N2 N1 C1 115.8(3) . . ?
N2 N1 C15 118.8(3) . . ?
C1 C2 I1 127.8(3) . . ?
N3 C2 C1 108.1(3) . . ?
N3 C2 I1 124.1(2) . . ?
N3 N2 N1 102.9(3) . . ?
C2 N3 C3 128.6(3) . . ?
N2 N3 C2 111.8(3) . . ?
N2 N3 C3 119.4(3) . . ?
C4 C3 N3 117.2(3) . . ?
C4 C3 C8 124.5(4) . . ?
C8 C3 N3 118.2(3) . . ?
C3 C4 C9 123.6(4) . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C9 119.8(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C3 C8 C12 123.1(4) . . ?
C7 C8 C3 115.6(4) . . ?
C7 C8 C12 121.2(4) . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C4 C9 H9 107.5 . . ?
C10 C9 C4 111.0(4) . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C11 112.6(5) . . ?
C11 C9 C4 110.5(4) . . ?
C11 C9 H9 107.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C24 C00Q H00A 109.5 . . ?
C24 C00Q H00B 109.5 . . ?
C24 C00Q H00C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 108.0 . . ?
C8 C12 C13 111.4(5) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 C8 110.9(4) . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 110.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.3(3) . . ?
C16 C15 C20 124.2(4) . . ?
C20 C15 N1 117.4(3) . . ?
C15 C16 C24 122.2(3) . . ?
C17 C16 C15 116.8(4) . . ?
C17 C16 C24 121.0(4) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 116.2(4) . . ?
C15 C20 C21 123.1(4) . . ?
C19 C20 C21 120.7(4) . . ?
C20 C21 H21 107.8 . . ?
C22 C21 C20 110.2(4) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C23 111.2(5) . . ?
C23 C21 C20 111.9(5) . . ?
C23 C21 H21 107.8 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C00Q C24 H24 107.8 . . ?
C00Q C24 C25 111.3(5) . . ?
C16 C24 C00Q 110.5(4) . . ?
C16 C24 H24 107.8 . . ?
C16 C24 C25 111.5(4) . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C1 N1 N2 N3 0.8(4) . . . . ?
C1 N1 C15 C16 85.2(5) . . . . ?
C1 N1 C15 C20 -91.9(4) . . . . ?
C1 C2 N3 N2 -1.3(4) . . . . ?
C1 C2 N3 C3 173.5(3) . . . . ?
Cu1 C1 N1 N2 167.3(2) . . . . ?
Cu1 C1 N1 C15 -13.1(5) . . . . ?
Cu1 C1 C2 I1 15.2(6) . . . . ?
Cu1 C1 C2 N3 -165.8(3) . . . . ?
N1 C1 Cu1 I3 -71.2(9) . . . . ?
N1 C1 C2 I1 -177.3(3) . . . . ?
N1 C1 C2 N3 1.7(4) . . . . ?
N1 N2 N3 C2 0.3(4) . . . . ?
N1 N2 N3 C3 -175.1(3) . . . . ?
N1 C15 C16 C17 -176.6(4) . . . . ?
N1 C15 C16 C24 4.3(6) . . . . ?
N1 C15 C20 C19 177.2(4) . . . . ?
N1 C15 C20 C21 -3.5(6) . . . . ?
C2 C1 Cu1 I3 93.8(9) . . . . ?
C2 C1 N1 N2 -1.6(4) . . . . ?
C2 C1 N1 C15 178.0(3) . . . . ?
C2 N3 C3 C4 -83.5(5) . . . . ?
C2 N3 C3 C8 95.8(4) . . . . ?
I1 C2 N3 N2 177.7(2) . . . . ?
I1 C2 N3 C3 -7.4(5) . . . . ?
N2 N1 C15 C16 -95.2(4) . . . . ?
N2 N1 C15 C20 87.7(4) . . . . ?
N2 N3 C3 C4 91.0(4) . . . . ?
N2 N3 C3 C8 -89.6(4) . . . . ?
N3 C3 C4 C5 180.0(4) . . . . ?
N3 C3 C4 C9 -1.6(6) . . . . ?
N3 C3 C8 C7 -179.9(4) . . . . ?
N3 C3 C8 C12 2.0(6) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C3 C4 C9 C10 -114.2(6) . . . . ?
C3 C4 C9 C11 120.1(5) . . . . ?
C3 C8 C7 C6 0.4(7) . . . . ?
C3 C8 C12 C13 -126.0(5) . . . . ?
C3 C8 C12 C14 110.7(5) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C4 C3 C8 C12 -178.6(4) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C4 C9 C10 64.2(6) . . . . ?
C5 C4 C9 C11 -61.5(6) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C8 C3 C4 C5 0.7(6) . . . . ?
C8 C3 C4 C9 179.1(4) . . . . ?
C7 C8 C12 C13 56.1(7) . . . . ?
C7 C8 C12 C14 -67.3(6) . . . . ?
C9 C4 C5 C6 -179.0(4) . . . . ?
C12 C8 C7 C6 178.5(5) . . . . ?
C15 N1 N2 N3 -178.8(3) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C15 C16 C24 C00Q 108.2(5) . . . . ?
C15 C16 C24 C25 -127.4(5) . . . . ?
C15 C20 C21 C22 -109.0(6) . . . . ?
C15 C20 C21 C23 126.7(5) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
C16 C15 C20 C21 179.5(4) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C16 C24 C00Q -70.9(6) . . . . ?
C17 C16 C24 C25 53.5(6) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C18 C19 C20 C21 -179.8(5) . . . . ?
C19 C20 C21 C22 70.2(6) . . . . ?
C19 C20 C21 C23 -54.1(6) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
C20 C15 C16 C24 -178.8(4) . . . . ?
C24 C16 C17 C18 178.5(4) . . . . ?

_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_mo_xxy20171211brt_0m
_database_code_depnum_ccdc_archive 'CCDC 1857790'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 Br N3, F6 P, C3 H6 O'
_chemical_formula_sum            'C29 H41 Br F6 N3 O P'
_chemical_formula_weight         672.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8567(10)
_cell_length_b                   11.8619(9)
_cell_length_c                   14.1909(12)
_cell_angle_alpha                66.594(3)
_cell_angle_beta                 89.451(3)
_cell_angle_gamma                66.597(3)
_cell_volume                     1654.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1249 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.8102. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6041
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23760
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6189
_reflns_number_total             7587
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.974
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+2.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F2, P1, F1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P1, F4, F6, F2, F1, F3, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, F1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F1) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(Br2)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C9(H9), C24(H24), C12(H12)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C7(H7), C18(H18), C5(H5), C6(H6)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C11(H11A,
 H11B,H11C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32867(3) 0.33825(4) 0.17502(3) 0.03327(14) Uani 0.9618(19) 1 d . . P A
1
N3 N 0.4309(3) 0.4467(3) 0.2768(2) 0.0242(5) Uani 1 1 d . . . . .
N2 N 0.5295(3) 0.4241(3) 0.3372(2) 0.0259(6) Uani 1 1 d . . . . .
N1 N 0.6095(3) 0.2989(3) 0.3554(2) 0.0276(6) Uani 1 1 d . . . . .
C3 C 0.7313(3) 0.2388(3) 0.4196(3) 0.0288(7) Uani 1 1 d . . . . .
C16 C 0.3174(3) 0.6798(4) 0.1449(3) 0.0308(7) Uani 1 1 d . . . . .
C15 C 0.3219(3) 0.5764(3) 0.2401(2) 0.0259(6) Uani 1 1 d . . . . .
C20 C 0.2285(3) 0.5879(4) 0.3006(3) 0.0296(7) Uani 1 1 d . . . . .
C8 C 0.7429(3) 0.1635(3) 0.5260(3) 0.0330(8) Uani 1 1 d . . . . .
C4 C 0.8269(4) 0.2632(4) 0.3698(3) 0.0371(8) Uani 1 1 d . . . . .
C19 C 0.1256(4) 0.7137(4) 0.2633(3) 0.0369(8) Uani 1 1 d . . . . .
H19 H 0.059602 0.727449 0.302048 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2375(4) 0.4709(4) 0.4027(3) 0.0351(8) Uani 1 1 d . . . . .
H23 H 0.314537 0.389037 0.410757 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2114(4) 0.8026(4) 0.1115(3) 0.0386(8) Uani 1 1 d . . . . .
H17 H 0.203055 0.876174 0.047351 0.046 Uiso 1 1 calc R . . . .
C7 C 0.8597(4) 0.1098(4) 0.5854(3) 0.0409(9) Uani 1 1 d . . . . .
H7 H 0.872505 0.057678 0.658601 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1183(4) 0.8185(4) 0.1707(3) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.047379 0.903740 0.147078 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6353(4) 0.1406(4) 0.5771(3) 0.0402(9) Uani 1 1 d . . . . .
H9 H 0.559303 0.192347 0.521494 0.048 Uiso 1 1 calc R . . . .
C5 C 0.9413(4) 0.2064(4) 0.4336(4) 0.0441(9) Uani 1 1 d . . . . .
H5 H 1.009610 0.219588 0.403688 0.053 Uiso 1 1 calc R . . . .
C6 C 0.9576(4) 0.1306(4) 0.5405(3) 0.0435(9) Uani 1 1 d . . . . .
H6 H 1.036556 0.092911 0.582803 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4189(4) 0.6615(4) 0.0795(3) 0.0392(9) Uani 1 1 d . . . . .
H24 H 0.486951 0.567663 0.118139 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8074(4) 0.3502(5) 0.2538(3) 0.0489(10) Uani 1 1 d . . . . .
H12 H 0.728396 0.358525 0.221152 0.059 Uiso 1 1 calc R . . . .
C25 C 0.4751(5) 0.7624(5) 0.0626(4) 0.0571(12) Uani 1 1 d . . . . .
H25A H 0.409721 0.855419 0.026445 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.540658 0.747599 0.020370 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.511074 0.748882 0.130301 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.3697(5) 0.6737(5) -0.0249(3) 0.0540(12) Uani 1 1 d . . . . .
H26A H 0.338894 0.604461 -0.012436 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.437130 0.660229 -0.065519 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.301374 0.764264 -0.063694 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.9112(6) 0.2864(9) 0.2025(5) 0.103(3) Uani 1 1 d . . . . .
H14A H 0.988872 0.284081 0.228265 0.154 Uiso 1 1 calc GR . . . .
H14B H 0.889118 0.340415 0.126740 0.154 Uiso 1 1 calc GR . . . .
H14C H 0.922700 0.193593 0.219436 0.154 Uiso 1 1 calc GR . . . .
C22 C 0.1264(5) 0.4376(6) 0.3984(5) 0.0752(17) Uani 1 1 d . . . . .
H22A H 0.048671 0.518872 0.383623 0.113 Uiso 1 1 calc GR . . . .
H22B H 0.131704 0.365071 0.465693 0.113 Uiso 1 1 calc GR . . . .
H22C H 0.127547 0.407335 0.343292 0.113 Uiso 1 1 calc GR . . . .
C1 C 0.5642(3) 0.2419(4) 0.3086(3) 0.0301(7) Uani 1 1 d . . . . .
C2 C 0.4477(3) 0.3379(3) 0.2578(2) 0.0262(7) Uani 1 1 d . . . . .
C21 C 0.2508(8) 0.4990(6) 0.4948(4) 0.088(2) Uani 1 1 d . . . . .
H21A H 0.321327 0.522603 0.493800 0.132 Uiso 1 1 calc GR . . . .
H21B H 0.265642 0.417962 0.559124 0.132 Uiso 1 1 calc GR . . . .
H21C H 0.174053 0.575005 0.491805 0.132 Uiso 1 1 calc GR . . . .
C10 C 0.6075(6) 0.1970(8) 0.6587(5) 0.0790(19) Uani 1 1 d . . . . .
H10A H 0.681337 0.149700 0.713472 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.537206 0.182880 0.689578 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.586301 0.294427 0.625613 0.118 Uiso 1 1 calc GR . . . .
C13 C 0.7877(6) 0.4938(6) 0.2354(5) 0.0782(17) Uani 1 1 d . . . . .
H13A H 0.726686 0.526220 0.276423 0.117 Uiso 1 1 calc GR . . . .
H13B H 0.756758 0.555215 0.161139 0.117 Uiso 1 1 calc GR . . . .
H13C H 0.867211 0.491564 0.256761 0.117 Uiso 1 1 calc GR . . . .
C11 C 0.6630(6) -0.0096(6) 0.6211(6) 0.087(2) Uani 1 1 d . . . . .
H11A H 0.674304 -0.038702 0.564615 0.130 Uiso 1 1 calc GR . . . .
H11B H 0.593217 -0.023254 0.653279 0.130 Uiso 1 1 calc GR . . . .
H11C H 0.739462 -0.063453 0.673701 0.130 Uiso 1 1 calc GR . . . .
P1 P 0.72373(11) -0.09491(12) 0.26214(10) 0.0476(3) Uani 1 1 d . U . . .
F5 F 0.7816(4) -0.0630(4) 0.1596(3) 0.0897(8) Uani 1 1 d . U . . .
F2 F 0.6656(4) -0.1244(4) 0.3648(3) 0.0965(9) Uani 1 1 d . U . . .
F3 F 0.6692(4) -0.1775(4) 0.2310(4) 0.0976(9) Uani 1 1 d . U . . .
F1 F 0.5990(3) 0.0401(3) 0.2043(3) 0.0687(6) Uani 1 1 d . U . . .
F4 F 0.8484(3) -0.2271(3) 0.3232(3) 0.0823(7) Uani 1 1 d . U . . .
F6 F 0.7776(4) -0.0069(4) 0.2915(3) 0.0918(8) Uani 1 1 d . U . . .
O1 O 0.8462(4) 0.6466(5) -0.0442(4) 0.0813(13) Uani 1 1 d . . . . .
C28 C 0.8578(7) 0.7219(7) -0.0141(4) 0.0720(17) Uani 1 1 d . . . . .
C29 C 0.7536(9) 0.8630(9) -0.0502(7) 0.113(3) Uani 1 1 d . U . . .
H29A H 0.784965 0.930489 -0.088166 0.170 Uiso 1 1 calc GR . . . .
H29B H 0.722487 0.876694 0.010466 0.170 Uiso 1 1 calc GR . . . .
H29C H 0.685535 0.873368 -0.096256 0.170 Uiso 1 1 calc GR . . . .
C27 C 0.9689(8) 0.6729(8) 0.0650(6) 0.099(2) Uani 1 1 d . U . . .
H27A H 1.021762 0.576575 0.083957 0.148 Uiso 1 1 calc GR . . . .
H27B H 0.940972 0.683996 0.127293 0.148 Uiso 1 1 calc GR . . . .
H27C H 1.016658 0.725874 0.035675 0.148 Uiso 1 1 calc GR . . . .
Br2 Br 0.6445(12) 0.0746(13) 0.3242(11) 0.052(4) Uani 0.0382(19) 1 d . . P A 2
H1 H 0.607(5) 0.155(6) 0.313(4) 0.043(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.842(3) . ?
N3 N2 1.328(4) . ?
N3 C15 1.451(4) . ?
N3 C2 1.359(4) . ?
N2 N1 1.324(4) . ?
N1 C3 1.454(4) . ?
N1 C1 1.357(4) . ?
C3 C8 1.390(5) . ?
C3 C4 1.397(5) . ?
C16 C15 1.401(5) . ?
C16 C17 1.391(5) . ?
C16 C24 1.514(5) . ?
C15 C20 1.392(5) . ?
C20 C19 1.390(5) . ?
C20 C23 1.525(5) . ?
C8 C7 1.390(5) . ?
C8 C9 1.526(5) . ?
C4 C5 1.388(6) . ?
C4 C12 1.516(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(6) . ?
C23 H23 1.0000 . ?
C23 C22 1.526(6) . ?
C23 C21 1.495(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.379(6) . ?
C18 H18 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.527(7) . ?
C9 C11 1.526(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(6) . ?
C24 C26 1.528(6) . ?
C12 H12 1.0000 . ?
C12 C14 1.515(7) . ?
C12 C13 1.535(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 C2 1.357(5) . ?
C1 Br2 1.746(11) . ?
C1 H1 0.93(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
P1 F5 1.575(3) . ?
P1 F2 1.577(3) . ?
P1 F3 1.557(4) . ?
P1 F1 1.588(3) . ?
P1 F4 1.581(3) . ?
P1 F6 1.597(4) . ?
O1 C28 1.183(6) . ?
C28 C29 1.510(11) . ?
C28 C27 1.494(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Br2 H1 0.82(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N3 C15 119.7(3) . . ?
N2 N3 C2 112.3(3) . . ?
C2 N3 C15 128.0(3) . . ?
N1 N2 N3 103.7(2) . . ?
N2 N1 C3 119.4(3) . . ?
N2 N1 C1 113.0(3) . . ?
C1 N1 C3 127.7(3) . . ?
C8 C3 N1 117.4(3) . . ?
C8 C3 C4 125.1(3) . . ?
C4 C3 N1 117.5(3) . . ?
C15 C16 C24 123.2(3) . . ?
C17 C16 C15 116.0(3) . . ?
C17 C16 C24 120.7(3) . . ?
C16 C15 N3 117.4(3) . . ?
C20 C15 N3 117.7(3) . . ?
C20 C15 C16 124.9(3) . . ?
C15 C20 C23 122.6(3) . . ?
C19 C20 C15 116.2(3) . . ?
C19 C20 C23 121.2(3) . . ?
C3 C8 C9 123.2(3) . . ?
C7 C8 C3 116.0(4) . . ?
C7 C8 C9 120.8(3) . . ?
C3 C4 C12 122.7(3) . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 C12 121.3(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C23 H23 107.4 . . ?
C20 C23 C22 110.6(4) . . ?
C22 C23 H23 107.4 . . ?
C21 C23 C20 111.9(3) . . ?
C21 C23 H23 107.4 . . ?
C21 C23 C22 111.8(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C8 C9 H9 107.6 . . ?
C8 C9 C10 110.8(4) . . ?
C8 C9 C11 110.0(4) . . ?
C10 C9 H9 107.6 . . ?
C11 C9 H9 107.6 . . ?
C11 C9 C10 112.9(5) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C16 C24 H24 107.9 . . ?
C16 C24 C25 111.5(3) . . ?
C16 C24 C26 110.8(4) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 110.7(3) . . ?
C4 C12 H12 107.2 . . ?
C4 C12 C13 109.4(4) . . ?
C14 C12 C4 112.7(4) . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 112.7(5) . . ?
C13 C12 H12 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C1 C2 105.3(3) . . ?
N1 C1 Br2 123.5(5) . . ?
N1 C1 H1 125(3) . . ?
C2 C1 Br2 131.1(5) . . ?
C2 C1 H1 130(3) . . ?
Br2 C1 H1 4(3) . . ?
N3 C2 Br1 122.8(2) . . ?
C1 C2 Br1 131.4(3) . . ?
C1 C2 N3 105.8(3) . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F5 P1 F2 179.0(2) . . ?
F5 P1 F1 90.8(2) . . ?
F5 P1 F4 90.5(2) . . ?
F5 P1 F6 88.6(2) . . ?
F2 P1 F1 88.71(19) . . ?
F2 P1 F4 89.9(2) . . ?
F2 P1 F6 90.5(3) . . ?
F3 P1 F5 90.7(2) . . ?
F3 P1 F2 90.2(3) . . ?
F3 P1 F1 90.8(2) . . ?
F3 P1 F4 91.1(2) . . ?
F3 P1 F6 178.6(2) . . ?
F1 P1 F6 87.91(19) . . ?
F4 P1 F1 177.7(2) . . ?
F4 P1 F6 90.2(2) . . ?
O1 C28 C29 118.6(6) . . ?
O1 C28 C27 120.0(7) . . ?
C27 C28 C29 121.2(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 Br2 H1 4(3) . . ?

_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_mo_xxy20180605_0m
_database_code_depnum_ccdc_archive 'CCDC 1857791'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 Br N3'
_chemical_formula_sum            'C26 H34 Br N3'
_chemical_formula_weight         468.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.7666(5)
_cell_length_b                   19.2037(10)
_cell_length_c                   11.8245(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.691(2)
_cell_angle_gamma                90
_cell_volume                     2442.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      2.501
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0691 before and 0.0510 after correction. The Ratio of minimum to maximum transmission is 0.8322. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6205
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4523
_reflns_number_total             5585
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.040
_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)+(0.0365P)²+1.8120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C16(H16), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C7(H7), C14(H14), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.53633(2) 0.38347(2) 0.03575(2) 0.02576(8) Uani 1 1 d . . . . .
N3 N 0.56932(15) 0.41483(9) 0.26700(13) 0.0146(3) Uani 1 1 d . . . . .
N1 N 0.61306(15) 0.32161(9) 0.34876(13) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.59457(15) 0.38952(9) 0.36971(14) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.57177(19) 0.36288(11) 0.18794(16) 0.0164(4) Uani 1 1 d . . . . .
C4 C 0.54024(19) 0.48809(11) 0.25852(16) 0.0158(4) Uani 1 1 d . . . . .
C10 C 0.64432(19) 0.27952(11) 0.44771(16) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.42356(19) 0.50928(11) 0.29350(16) 0.0173(4) Uani 1 1 d . . . . .
C9 C 0.63164(19) 0.53340(12) 0.22285(16) 0.0189(4) Uani 1 1 d . . . . .
C22 C 0.32670(19) 0.45815(12) 0.33117(18) 0.0203(4) Uani 1 1 d . . . . .
H22 H 0.353995 0.410286 0.310135 0.024 Uiso 1 1 calc R . . . .
C1 C 0.60093(19) 0.29921(12) 0.23787(17) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.5534(2) 0.23505(12) 0.48724(18) 0.0217(5) Uani 1 1 d . . . . .
C15 C 0.76282(19) 0.28754(11) 0.50029(17) 0.0186(4) Uani 1 1 d . . . . .
C6 C 0.4021(2) 0.58087(12) 0.29586(18) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.324758 0.597629 0.320276 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6039(2) 0.60451(12) 0.22635(18) 0.0240(5) Uani 1 1 d . . . . .
H8 H 0.663487 0.637386 0.202956 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4904(2) 0.62786(12) 0.26359(19) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.473824 0.676384 0.266761 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7575(2) 0.50887(13) 0.18531(18) 0.0238(5) Uani 1 1 d . . . . .
H25 H 0.756152 0.456823 0.182997 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7893(2) 0.24839(13) 0.59772(19) 0.0258(5) Uani 1 1 d . . . . .
H14 H 0.868464 0.252392 0.636201 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5859(2) 0.19634(13) 0.58469(19) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.527559 0.164632 0.613704 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8602(2) 0.33491(12) 0.45134(18) 0.0225(5) Uani 1 1 d . . . . .
H16 H 0.816123 0.375979 0.416387 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4238(2) 0.22959(14) 0.4316(2) 0.0302(6) Uani 1 1 d . . . . .
H19 H 0.421300 0.260123 0.363003 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2000(2) 0.47173(14) 0.2715(2) 0.0326(6) Uani 1 1 d . . . . .
H24A H 0.171404 0.518550 0.290560 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.139964 0.437213 0.296284 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.207316 0.468122 0.189415 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.7010(2) 0.20363(13) 0.63887(19) 0.0311(6) Uani 1 1 d . . . . .
H13 H 0.720327 0.177549 0.705657 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3177(2) 0.46056(15) 0.4599(2) 0.0336(6) Uani 1 1 d . . . . .
H23A H 0.397808 0.447285 0.496328 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.253245 0.428072 0.482714 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.296105 0.507870 0.483102 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.7836(3) 0.53493(17) 0.0668(2) 0.0402(7) Uani 1 1 d . . . . .
H26A H 0.717135 0.519391 0.013235 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.863352 0.516202 0.044063 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.787141 0.585921 0.067100 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.9555(2) 0.36205(15) 0.5402(2) 0.0357(6) Uani 1 1 d . . . . .
H17A H 0.912234 0.383275 0.602654 0.054 Uiso 1 1 calc GR . . . .
H17B H 1.008356 0.396972 0.505873 0.054 Uiso 1 1 calc GR . . . .
H17C H 1.007048 0.323344 0.569199 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.9259(2) 0.29702(15) 0.3583(2) 0.0367(6) Uani 1 1 d . . . . .
H18A H 0.970402 0.256565 0.390452 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.985292 0.328615 0.324442 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.864459 0.281464 0.299917 0.055 Uiso 1 1 calc GR . . . .
C27 C 0.8612(2) 0.53106(17) 0.2708(2) 0.0402(7) Uani 1 1 d . . . . .
H27A H 0.862246 0.581946 0.277096 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.941466 0.514859 0.245060 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.846327 0.510596 0.344826 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.3254(3) 0.2561(2) 0.5092(3) 0.0610(10) Uani 1 1 d . . . . .
H20A H 0.321985 0.225474 0.575237 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.244206 0.256422 0.468056 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.346612 0.303454 0.534140 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.3935(3) 0.1569(2) 0.3927(4) 0.0736(12) Uani 1 1 d . . . . .
H21A H 0.455334 0.141401 0.339949 0.110 Uiso 1 1 calc GR . . . .
H21B H 0.310702 0.156231 0.354558 0.110 Uiso 1 1 calc GR . . . .
H21C H 0.394643 0.125640 0.458246 0.110 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
Br1 C2 1.8643(19) . ?
N3 N2 1.324(2) . ?
N3 C2 1.368(3) . ?
N3 C4 1.444(3) . ?
N1 N2 1.344(2) . ?
N1 C10 1.449(3) . ?
N1 C1 1.380(2) . ?
C2 C1 1.387(3) . ?
C4 C5 1.401(3) . ?
C4 C9 1.394(3) . ?
C10 C11 1.396(3) . ?
C10 C15 1.401(3) . ?
C5 C22 1.515(3) . ?
C5 C6 1.395(3) . ?
C9 C8 1.399(3) . ?
C9 C25 1.520(3) . ?
C22 H22 1.0000 . ?
C22 C24 1.529(3) . ?
C22 C23 1.531(3) . ?
C11 C12 1.402(3) . ?
C11 C19 1.518(3) . ?
C15 C14 1.394(3) . ?
C15 C16 1.523(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(3) . ?
C25 C27 1.531(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.525(3) . ?
C16 C18 1.521(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.521(4) . ?
C19 C21 1.500(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
N2 N3 C2 110.45(17) . . ?
N2 N3 C4 117.11(16) . . ?
C2 N3 C4 132.38(17) . . ?
N2 N1 C10 115.05(15) . . ?
N2 N1 C1 117.98(17) . . ?
C1 N1 C10 126.97(17) . . ?
N3 N2 N1 102.29(15) . . ?
N3 C2 Br1 119.68(15) . . ?
N3 C2 C1 111.28(17) . . ?
C1 C2 Br1 129.03(16) . . ?
C5 C4 N3 117.19(18) . . ?
C9 C4 N3 118.39(18) . . ?
C9 C4 C5 124.3(2) . . ?
C11 C10 N1 118.14(18) . . ?
C11 C10 C15 123.85(19) . . ?
C15 C10 N1 117.98(18) . . ?
C4 C5 C22 122.53(19) . . ?
C6 C5 C4 116.4(2) . . ?
C6 C5 C22 121.07(19) . . ?
C4 C9 C8 116.5(2) . . ?
C4 C9 C25 123.1(2) . . ?
C8 C9 C25 120.3(2) . . ?
C5 C22 H22 108.0 . . ?
C5 C22 C24 111.45(19) . . ?
C5 C22 C23 110.47(18) . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 110.90(19) . . ?
C23 C22 H22 108.0 . . ?
N1 C1 C2 98.00(17) . . ?
C10 C11 C12 116.6(2) . . ?
C10 C11 C19 122.8(2) . . ?
C12 C11 C19 120.6(2) . . ?
C10 C15 C16 121.73(18) . . ?
C14 C15 C10 117.0(2) . . ?
C14 C15 C16 121.2(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.2 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C25 H25 107.8 . . ?
C9 C25 C26 111.81(19) . . ?
C9 C25 C27 110.71(19) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 110.8(2) . . ?
C27 C25 H25 107.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C17 113.27(19) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 C15 109.95(19) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 110.0(2) . . ?
C11 C19 H19 107.5 . . ?
C11 C19 C20 111.5(2) . . ?
C20 C19 H19 107.5 . . ?
C21 C19 C11 112.3(2) . . ?
C21 C19 H19 107.5 . . ?
C21 C19 C20 110.4(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_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_mo_hsq20171115_0m
_database_code_depnum_ccdc_archive 'CCDC 1857796'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H34 Br Cu I N3)'
_chemical_formula_sum            'C52 H68 Br2 Cu2 I2 N6'
_chemical_formula_weight         1317.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5144(10)
_cell_length_b                   15.6168(12)
_cell_length_c                   15.7106(12)
_cell_angle_alpha                102.049(2)
_cell_angle_beta                 99.133(2)
_cell_angle_gamma                107.604(2)
_cell_volume                     2779.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.797
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0859 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.7756. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5783
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37050
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7844
_reflns_number_total             12722
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.038
_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)+(0.0346P)²+5.1741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C44, C45, C50, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C20(H20), C17(H17), C47(H47), C23(H23), C41(H41), C50(H50), C44(H44), C26(H26)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C33(H33), C8(H8), C7(H7), C15(H15), C31(H31), C13(H13), C39(H39),
 C32(H32), C14(H14), C38(H38), C37(H37)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C48(H48A,
 H48B,H48C), C43(H43A,H43B,H43C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C),
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C51(H51A,H51B,H51C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C)
;
_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
I1 I -0.09242(4) -0.04778(3) 0.09389(3) 0.04355(12) Uani 1 1 d . . . . .
I2 I 0.66669(3) 0.53723(3) 0.47442(3) 0.05019(13) Uani 1 1 d . . . . .
Br1 Br -0.21969(5) 0.16983(4) 0.15492(4) 0.04558(17) Uani 1 1 d . . . . .
Br2 Br 0.37973(6) 0.70598(4) 0.70870(4) 0.04435(17) Uani 1 1 d . . . . .
Cu1 Cu -0.01167(6) 0.09011(4) 0.02913(4) 0.03333(17) Uani 1 1 d . . . . .
Cu2 Cu 0.52310(6) 0.60078(4) 0.53721(4) 0.03538(17) Uani 1 1 d . . . . .
N1 N 0.0345(3) 0.2930(3) 0.0533(3) 0.0239(9) Uani 1 1 d . . . . .
N4 N 0.5824(3) 0.8051(3) 0.5577(3) 0.0236(9) Uani 1 1 d . . . . .
N3 N -0.0821(4) 0.3318(3) 0.1198(3) 0.0257(9) Uani 1 1 d . . . . .
N6 N 0.4954(3) 0.8559(3) 0.6471(3) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.0054(4) 0.3671(3) 0.0845(3) 0.0265(9) Uani 1 1 d . . . . .
N5 N 0.5637(3) 0.8833(3) 0.5941(3) 0.0258(9) Uani 1 1 d . . . . .
C2 C -0.1045(4) 0.2390(3) 0.1104(3) 0.0270(11) Uani 1 1 d . . . . .
C16 C 0.1082(4) 0.3026(3) -0.0805(3) 0.0278(12) Uani 1 1 d . . . . .
C4 C 0.4738(4) 0.7645(3) 0.6422(3) 0.0283(12) Uani 1 1 d . . . . .
C11 C 0.1308(4) 0.3077(3) 0.0112(3) 0.0256(11) Uani 1 1 d . . . . .
C1 C -0.0297(4) 0.2096(3) 0.0659(3) 0.0277(11) Uani 1 1 d . . . . .
C35 C 0.6530(4) 0.8101(3) 0.4927(3) 0.0292(12) Uani 1 1 d . . . . .
C29 C 0.4462(5) 0.9189(3) 0.6939(4) 0.0307(12) Uani 1 1 d . . . . .
C12 C 0.2393(5) 0.3250(3) 0.0645(3) 0.0306(12) Uani 1 1 d . . . . .
C3 C 0.5291(4) 0.7272(3) 0.5832(3) 0.0257(11) Uani 1 1 d . . . . .
C20 C -0.0106(5) 0.2846(4) -0.1340(3) 0.0322(12) Uani 1 1 d . . . . .
H20 H -0.067118 0.251483 -0.102837 0.039 Uiso 1 1 calc R . . . .
C10 C -0.2336(4) 0.3976(3) 0.1021(4) 0.0305(12) Uani 1 1 d . . . . .
C6 C -0.1018(5) 0.4365(4) 0.2500(3) 0.0320(12) Uani 1 1 d . . . . .
C30 C 0.5003(5) 0.9669(3) 0.7835(3) 0.0321(13) Uani 1 1 d . . . . .
C5 C -0.1409(5) 0.3915(3) 0.1585(3) 0.0290(12) Uani 1 1 d . . . . .
C40 C 0.5962(5) 0.7861(4) 0.4030(3) 0.0324(13) Uani 1 1 d . . . . .
C34 C 0.3461(4) 0.9251(4) 0.6461(4) 0.0334(13) Uani 1 1 d . . . . .
C9 C -0.2905(5) 0.4534(4) 0.1431(4) 0.0366(13) Uani 1 1 d . . . . .
H9 H -0.354624 0.460436 0.107608 0.044 Uiso 1 1 calc R . . . .
C36 C 0.7727(5) 0.8381(4) 0.5233(4) 0.0372(13) Uani 1 1 d . . . . .
C33 C 0.2974(5) 0.9833(4) 0.6940(4) 0.0420(15) Uani 1 1 d . . . . .
H33 H 0.228773 0.989746 0.664998 0.050 Uiso 1 1 calc R . . . .
C8 C -0.2560(5) 0.4981(4) 0.2330(4) 0.0389(14) Uani 1 1 d . . . . .
H8 H -0.297119 0.534557 0.259086 0.047 Uiso 1 1 calc R . . . .
C7 C -0.1618(5) 0.4905(4) 0.2859(4) 0.0382(14) Uani 1 1 d . . . . .
H7 H -0.137965 0.522805 0.347867 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2043(5) 0.3170(4) -0.1178(4) 0.0364(14) Uani 1 1 d . . . . .
H15 H 0.194088 0.314481 -0.179582 0.044 Uiso 1 1 calc R . . . .
C31 C 0.4462(6) 1.0224(4) 0.8261(4) 0.0406(15) Uani 1 1 d . . . . .
H31 H 0.478540 1.055462 0.887480 0.049 Uiso 1 1 calc R . . . .
C13 C 0.3298(5) 0.3373(4) 0.0215(4) 0.0410(14) Uani 1 1 d . . . . .
H13 H 0.405124 0.347768 0.054618 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2589(5) 0.3273(4) 0.1631(4) 0.0401(14) Uani 1 1 d . . . . .
H17 H 0.186236 0.326165 0.182468 0.048 Uiso 1 1 calc R . . . .
C47 C 0.6097(5) 0.9604(4) 0.8313(4) 0.0420(15) Uani 1 1 d . . . . .
H47 H 0.620356 0.904126 0.795074 0.050 Uiso 1 1 calc R . . . .
C23 C -0.2717(5) 0.3504(4) 0.0032(4) 0.0379(14) Uani 1 1 d . . . . .
H23 H -0.212989 0.322891 -0.013776 0.046 Uiso 1 1 calc R . . . .
C39 C 0.6654(5) 0.7906(4) 0.3416(4) 0.0421(15) Uani 1 1 d . . . . .
H39 H 0.630067 0.775103 0.279620 0.051 Uiso 1 1 calc R . . . .
C41 C 0.4663(5) 0.7564(4) 0.3716(4) 0.0387(14) Uani 1 1 d . . . . .
H41 H 0.434197 0.765283 0.425893 0.046 Uiso 1 1 calc R . . . .
C50 C 0.2929(6) 0.8736(5) 0.5491(4) 0.0589(15) Uani 1 1 d . U . . .
H50 H 0.335009 0.830261 0.530818 0.071 Uiso 1 1 calc R . . . .
C32 C 0.3476(6) 1.0314(4) 0.7829(5) 0.0506(17) Uani 1 1 d . . . . .
H32 H 0.313675 1.070875 0.814325 0.061 Uiso 1 1 calc R . . . .
C14 C 0.3127(5) 0.3348(4) -0.0679(4) 0.0448(15) Uani 1 1 d . . . . .
H14 H 0.376377 0.345372 -0.095084 0.054 Uiso 1 1 calc R . . . .
C44 C 0.8318(5) 0.8681(5) 0.6222(4) 0.0538(15) Uani 1 1 d . U . . .
H44 H 0.771644 0.866320 0.657432 0.065 Uiso 1 1 calc R . . . .
C21 C -0.0297(5) 0.3760(4) -0.1366(4) 0.0501(16) Uani 1 1 d . . . . .
H21A H -0.021231 0.412447 -0.075524 0.075 Uiso 1 1 calc GR . . . .
H21B H -0.107459 0.362545 -0.172349 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.027498 0.411804 -0.163786 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.0025(6) 0.4295(5) 0.3084(4) 0.0539(14) Uani 1 1 d . U . . .
H26 H 0.028705 0.383399 0.270868 0.065 Uiso 1 1 calc R . . . .
C25 C -0.2784(7) 0.4199(5) -0.0511(4) 0.0602(19) Uani 1 1 d . . . . .
H25A H -0.339342 0.444519 -0.038777 0.090 Uiso 1 1 calc GR . . . .
H25B H -0.295856 0.388406 -0.115165 0.090 Uiso 1 1 calc GR . . . .
H25C H -0.204218 0.471461 -0.034310 0.090 Uiso 1 1 calc GR . . . .
C38 C 0.7822(6) 0.8164(4) 0.3681(4) 0.0533(18) Uani 1 1 d . . . . .
H38 H 0.826885 0.818289 0.324533 0.064 Uiso 1 1 calc R . . . .
C22 C -0.0369(6) 0.2222(5) -0.2294(4) 0.0588(18) Uani 1 1 d . . . . .
H22A H 0.011474 0.255630 -0.263718 0.088 Uiso 1 1 calc GR . . . .
H22B H -0.118469 0.205944 -0.258359 0.088 Uiso 1 1 calc GR . . . .
H22C H -0.020623 0.165023 -0.227196 0.088 Uiso 1 1 calc GR . . . .
C37 C 0.8366(5) 0.8401(5) 0.4580(4) 0.0542(18) Uani 1 1 d . . . . .
H37 H 0.918171 0.857804 0.475475 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2858(6) 0.2424(5) 0.1776(4) 0.0617(19) Uani 1 1 d . . . . .
H19A H 0.222614 0.185564 0.141071 0.093 Uiso 1 1 calc GR . . . .
H19B H 0.294452 0.243714 0.241014 0.093 Uiso 1 1 calc GR . . . .
H19C H 0.357698 0.242896 0.160106 0.093 Uiso 1 1 calc GR . . . .
C24 C -0.3873(6) 0.2711(5) -0.0196(5) 0.0626(19) Uani 1 1 d . . . . .
H24A H -0.381454 0.226840 0.015356 0.094 Uiso 1 1 calc GR . . . .
H24B H -0.408084 0.238877 -0.083648 0.094 Uiso 1 1 calc GR . . . .
H24C H -0.446867 0.296574 -0.005090 0.094 Uiso 1 1 calc GR . . . .
C42 C 0.4153(6) 0.6533(4) 0.3211(4) 0.062(2) Uani 1 1 d . . . . .
H42A H 0.448690 0.642165 0.269248 0.092 Uiso 1 1 calc GR . . . .
H42B H 0.331456 0.634982 0.300622 0.092 Uiso 1 1 calc GR . . . .
H42C H 0.433119 0.616187 0.360901 0.092 Uiso 1 1 calc GR . . . .
C49 C 0.6058(7) 0.9472(6) 0.9244(4) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.600118 1.002967 0.962883 0.119 Uiso 1 1 calc GR . . . .
H49B H 0.676286 0.937421 0.950282 0.119 Uiso 1 1 calc GR . . . .
H49C H 0.538470 0.892737 0.919817 0.119 Uiso 1 1 calc GR . . . .
C48 C 0.7129(6) 1.0454(5) 0.8350(6) 0.083(3) Uani 1 1 d . . . . .
H48A H 0.712174 1.052644 0.774452 0.124 Uiso 1 1 calc GR . . . .
H48B H 0.784629 1.036607 0.859459 0.124 Uiso 1 1 calc GR . . . .
H48C H 0.707906 1.101530 0.873473 0.124 Uiso 1 1 calc GR . . . .
C43 C 0.4304(6) 0.8156(5) 0.3139(5) 0.065(2) Uani 1 1 d . . . . .
H43A H 0.459836 0.881218 0.348860 0.098 Uiso 1 1 calc GR . . . .
H43B H 0.346045 0.794008 0.295083 0.098 Uiso 1 1 calc GR . . . .
H43C H 0.462505 0.809324 0.260895 0.098 Uiso 1 1 calc GR . . . .
C18 C 0.3546(8) 0.4148(5) 0.2200(5) 0.087(3) Uani 1 1 d . . . . .
H18A H 0.427685 0.415011 0.204942 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.360318 0.416952 0.283407 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.338074 0.469459 0.208761 0.130 Uiso 1 1 calc GR . . . .
C27 C -0.0239(7) 0.3954(6) 0.3870(5) 0.083(2) Uani 1 1 d . U . . .
H27A H -0.050229 0.439145 0.425105 0.125 Uiso 1 1 calc GR . . . .
H27B H 0.045761 0.391015 0.421525 0.125 Uiso 1 1 calc GR . . . .
H27C H -0.084663 0.333692 0.366260 0.125 Uiso 1 1 calc GR . . . .
C46 C 0.8935(7) 0.8033(5) 0.6459(5) 0.072(2) Uani 1 1 d . . . . .
H46A H 0.837739 0.739658 0.631076 0.108 Uiso 1 1 calc GR . . . .
H46B H 0.929952 0.824306 0.710233 0.108 Uiso 1 1 calc GR . . . .
H46C H 0.952780 0.803905 0.611865 0.108 Uiso 1 1 calc GR . . . .
C45 C 0.9165(7) 0.9673(6) 0.6480(6) 0.087(2) Uani 1 1 d . U . . .
H45A H 0.976130 0.970445 0.613916 0.130 Uiso 1 1 calc GR . . . .
H45B H 0.952734 0.986632 0.712239 0.130 Uiso 1 1 calc GR . . . .
H45C H 0.875522 1.009114 0.634418 0.130 Uiso 1 1 calc GR . . . .
C51 C 0.3048(8) 0.9376(6) 0.4910(6) 0.098(2) Uani 1 1 d . U . . .
H51A H 0.250825 0.971316 0.498060 0.147 Uiso 1 1 calc GR . . . .
H51B H 0.287349 0.901424 0.428359 0.147 Uiso 1 1 calc GR . . . .
H51C H 0.383922 0.982299 0.508113 0.147 Uiso 1 1 calc GR . . . .
C28 C 0.1011(8) 0.5218(6) 0.3398(6) 0.097(2) Uani 1 1 d . U . . .
H28A H 0.126278 0.539201 0.287855 0.145 Uiso 1 1 calc GR . . . .
H28B H 0.165559 0.516201 0.379928 0.145 Uiso 1 1 calc GR . . . .
H28C H 0.075507 0.569925 0.371839 0.145 Uiso 1 1 calc GR . . . .
C52 C 0.1675(8) 0.8160(7) 0.5313(6) 0.105(2) Uani 1 1 d . U . . .
H52A H 0.157326 0.775871 0.571953 0.157 Uiso 1 1 calc GR . . . .
H52B H 0.140672 0.777113 0.469149 0.157 Uiso 1 1 calc GR . . . .
H52C H 0.122736 0.857325 0.541252 0.157 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
I1 Cu1 2.5727(7) . ?
I1 Cu1 2.5797(8) 2 ?
I2 Cu2 2.6307(8) 2_666 ?
I2 Cu2 2.5337(8) . ?
Br1 C2 1.852(5) . ?
Br2 C4 1.858(5) . ?
Cu1 Cu1 2.8898(12) 2 ?
Cu1 C1 1.927(5) . ?
Cu2 Cu2 2.9591(13) 2_666 ?
Cu2 C3 1.929(5) . ?
N1 N2 1.337(5) . ?
N1 C11 1.446(6) . ?
N1 C1 1.381(6) . ?
N4 N5 1.341(5) . ?
N4 C35 1.451(6) . ?
N4 C3 1.373(6) . ?
N3 N2 1.329(5) . ?
N3 C2 1.360(6) . ?
N3 C5 1.449(6) . ?
N6 N5 1.327(5) . ?
N6 C4 1.353(6) . ?
N6 C29 1.448(6) . ?
C2 C1 1.381(7) . ?
C16 C11 1.403(7) . ?
C16 C20 1.499(7) . ?
C16 C15 1.398(7) . ?
C4 C3 1.378(7) . ?
C11 C12 1.394(7) . ?
C35 C40 1.389(7) . ?
C35 C36 1.398(7) . ?
C29 C30 1.397(7) . ?
C29 C34 1.395(7) . ?
C12 C13 1.393(7) . ?
C12 C17 1.520(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.524(7) . ?
C20 C22 1.532(8) . ?
C10 C5 1.384(7) . ?
C10 C9 1.403(7) . ?
C10 C23 1.503(7) . ?
C6 C5 1.395(7) . ?
C6 C7 1.383(7) . ?
C6 C26 1.519(8) . ?
C30 C31 1.383(7) . ?
C30 C47 1.497(8) . ?
C40 C39 1.393(7) . ?
C40 C41 1.516(8) . ?
C34 C33 1.401(8) . ?
C34 C50 1.501(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.372(8) . ?
C36 C44 1.518(8) . ?
C36 C37 1.397(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.381(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(8) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.370(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C17 H17 1.0000 . ?
C17 C19 1.516(8) . ?
C17 C18 1.504(9) . ?
C47 H47 1.0000 . ?
C47 C49 1.525(8) . ?
C47 C48 1.530(9) . ?
C23 H23 1.0000 . ?
C23 C25 1.528(8) . ?
C23 C24 1.524(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.361(8) . ?
C41 H41 1.0000 . ?
C41 C42 1.522(8) . ?
C41 C43 1.532(8) . ?
C50 H50 1.0000 . ?
C50 C51 1.479(10) . ?
C50 C52 1.501(10) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C44 H44 1.0000 . ?
C44 C46 1.516(9) . ?
C44 C45 1.516(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.488(9) . ?
C26 C28 1.510(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.386(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
Cu1 I1 Cu1 68.23(2) . 2 ?
Cu2 I2 Cu2 69.89(3) . 2_666 ?
I1 Cu1 I1 111.77(2) . 2 ?
I1 Cu1 Cu1 56.00(2) . 2 ?
I1 Cu1 Cu1 55.77(2) 2 2 ?
C1 Cu1 I1 123.99(15) . 2 ?
C1 Cu1 I1 124.22(15) . . ?
C1 Cu1 Cu1 178.85(16) . 2 ?
I2 Cu2 I2 110.11(3) . 2_666 ?
I2 Cu2 Cu2 53.51(2) 2_666 2_666 ?
I2 Cu2 Cu2 56.60(2) . 2_666 ?
C3 Cu2 I2 131.29(15) . . ?
C3 Cu2 I2 118.51(15) . 2_666 ?
C3 Cu2 Cu2 171.63(15) . 2_666 ?
N2 N1 C11 117.4(4) . . ?
N2 N1 C1 116.4(4) . . ?
C1 N1 C11 126.2(4) . . ?
N5 N4 C35 117.0(4) . . ?
N5 N4 C3 116.5(4) . . ?
C3 N4 C35 126.4(4) . . ?
N2 N3 C2 110.9(4) . . ?
N2 N3 C5 119.4(4) . . ?
C2 N3 C5 129.6(4) . . ?
N5 N6 C4 110.9(4) . . ?
N5 N6 C29 120.2(4) . . ?
C4 N6 C29 128.6(4) . . ?
N3 N2 N1 102.8(4) . . ?
N6 N5 N4 102.5(4) . . ?
N3 C2 Br1 121.5(4) . . ?
N3 C2 C1 110.1(4) . . ?
C1 C2 Br1 128.4(4) . . ?
C11 C16 C20 122.1(4) . . ?
C15 C16 C11 115.3(5) . . ?
C15 C16 C20 122.6(5) . . ?
N6 C4 Br2 120.8(4) . . ?
N6 C4 C3 110.4(4) . . ?
C3 C4 Br2 128.8(4) . . ?
C16 C11 N1 117.8(4) . . ?
C12 C11 N1 117.5(4) . . ?
C12 C11 C16 124.7(4) . . ?
N1 C1 Cu1 127.2(4) . . ?
N1 C1 C2 99.8(4) . . ?
C2 C1 Cu1 133.0(4) . . ?
C40 C35 N4 117.3(5) . . ?
C40 C35 C36 124.0(5) . . ?
C36 C35 N4 118.7(5) . . ?
C30 C29 N6 118.0(5) . . ?
C30 C29 C34 125.0(5) . . ?
C34 C29 N6 117.0(5) . . ?
C11 C12 C17 122.7(5) . . ?
C13 C12 C11 116.0(5) . . ?
C13 C12 C17 121.3(5) . . ?
N4 C3 Cu2 128.4(4) . . ?
N4 C3 C4 99.6(4) . . ?
C4 C3 Cu2 131.6(4) . . ?
C16 C20 H20 107.5 . . ?
C16 C20 C21 110.9(4) . . ?
C16 C20 C22 113.1(5) . . ?
C21 C20 H20 107.5 . . ?
C21 C20 C22 110.0(5) . . ?
C22 C20 H20 107.5 . . ?
C5 C10 C9 115.4(5) . . ?
C5 C10 C23 123.8(5) . . ?
C9 C10 C23 120.9(5) . . ?
C5 C6 C26 122.9(5) . . ?
C7 C6 C5 116.5(5) . . ?
C7 C6 C26 120.6(5) . . ?
C29 C30 C47 123.2(5) . . ?
C31 C30 C29 115.4(5) . . ?
C31 C30 C47 121.4(5) . . ?
C10 C5 N3 117.3(4) . . ?
C10 C5 C6 125.0(5) . . ?
C6 C5 N3 117.6(5) . . ?
C35 C40 C39 116.4(5) . . ?
C35 C40 C41 123.0(5) . . ?
C39 C40 C41 120.6(5) . . ?
C29 C34 C33 115.9(5) . . ?
C29 C34 C50 122.9(5) . . ?
C33 C34 C50 121.2(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 H9 119.2 . . ?
C35 C36 C44 122.4(5) . . ?
C37 C36 C35 116.5(5) . . ?
C37 C36 C44 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33 119.5 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 122.0(5) . . ?
C14 C15 H15 119.0 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(6) . . ?
C32 C31 H31 118.8 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C17 H17 108.2 . . ?
C19 C17 C12 110.8(5) . . ?
C19 C17 H17 108.2 . . ?
C18 C17 C12 111.4(5) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 109.8(5) . . ?
C30 C47 H47 107.3 . . ?
C30 C47 C49 112.9(5) . . ?
C30 C47 C48 110.3(5) . . ?
C49 C47 H47 107.3 . . ?
C49 C47 C48 111.5(6) . . ?
C48 C47 H47 107.3 . . ?
C10 C23 H23 108.0 . . ?
C10 C23 C25 111.4(5) . . ?
C10 C23 C24 110.9(5) . . ?
C25 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 110.5(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.7(6) . . ?
C38 C39 H39 119.2 . . ?
C40 C41 H41 107.9 . . ?
C40 C41 C42 110.2(5) . . ?
C40 C41 C43 112.2(5) . . ?
C42 C41 H41 107.9 . . ?
C42 C41 C43 110.7(5) . . ?
C43 C41 H41 107.9 . . ?
C34 C50 H50 107.7 . . ?
C51 C50 C34 111.9(6) . . ?
C51 C50 H50 107.7 . . ?
C51 C50 C52 108.3(7) . . ?
C52 C50 C34 113.3(6) . . ?
C52 C50 H50 107.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C36 C44 H44 108.3 . . ?
C36 C44 C45 110.1(6) . . ?
C46 C44 C36 111.7(5) . . ?
C46 C44 H44 108.3 . . ?
C46 C44 C45 110.0(6) . . ?
C45 C44 H44 108.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C26 H26 107.6 . . ?
C27 C26 C6 113.0(5) . . ?
C27 C26 H26 107.6 . . ?
C27 C26 C28 109.7(6) . . ?
C28 C26 C6 111.2(6) . . ?
C28 C26 H26 107.6 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_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_mo_xxy2017112302_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1857795'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H34 Cl Cu I N3)'
_chemical_formula_sum            'C52 H68 Cl2 Cu2 I2 N6'
_chemical_formula_weight         1228.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4075(14)
_cell_length_b                   15.6524(19)
_cell_length_c                   15.669(2)
_cell_angle_alpha                101.894(4)
_cell_angle_beta                 98.660(4)
_cell_angle_gamma                108.263(4)
_cell_volume                     2750.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.396
_cell_measurement_theta_min      2.583
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1199 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.7674. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5722
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41940
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6787
_reflns_number_total             12622
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         12622
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.029
_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)+(0.1389P)²+1.6854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C0AA, C51, C50, C36, C35, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C23(H23), C27(H27), C38(H38), C41(H41), C50(H50), C35(H35), C44(H44), C47(H47)
4.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C21(H21), C14(H14), C33(H33), C32(H32), C13(H13), C15(H15),
 C19(H19), C9(H9), C20(H20), C8(H8), C7(H7)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C45(H45A,
 H45B,H45C), C49(H49A,H49B,H49C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C),
 C46(H46A,H46B,H46C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C51(H51A,H51B,
 H51C), C0AA(H0AA,H0AB,H0AC)
;
_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
I2 I 0.09389(6) 0.55085(4) 0.40779(4) 0.0485(2) Uani 1 1 d . . . . .
I1 I 0.67033(5) 0.03994(4) -0.02311(5) 0.0540(2) Uani 1 1 d . . . . .
Cu2 Cu 0.01433(9) 0.40979(7) 0.46926(7) 0.0372(3) Uani 1 1 d . . . . .
Cu1 Cu 0.52149(10) 0.09971(7) 0.03813(7) 0.0392(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3816(2) 0.20940(14) 0.20431(15) 0.0444(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2180(2) 0.32536(15) 0.34675(16) 0.0477(6) Uani 1 1 d . . . . .
N1 N 0.5816(5) 0.3043(4) 0.0580(4) 0.0284(14) Uani 1 1 d . . . . .
N3 N 0.4923(5) 0.3545(4) 0.1465(4) 0.0288(14) Uani 1 1 d . . . . .
N2 N 0.5640(5) 0.3815(4) 0.0933(4) 0.0295(14) Uani 1 1 d . . . . .
N6 N 0.0865(6) 0.1695(4) 0.3791(4) 0.0320(15) Uani 1 1 d . . . . .
N4 N -0.0318(5) 0.2075(4) 0.4457(4) 0.0291(14) Uani 1 1 d . . . . .
N5 N -0.0029(5) 0.1333(4) 0.4147(4) 0.0288(14) Uani 1 1 d . . . . .
C11 C 0.4412(7) 0.4164(5) 0.1918(5) 0.0296(17) Uani 1 1 d . . . . .
C2 C 0.4693(7) 0.2629(5) 0.1416(5) 0.0295(17) Uani 1 1 d . . . . .
C4 C 0.1095(7) 0.2625(5) 0.3885(5) 0.0334(18) Uani 1 1 d . . . . .
C17 C -0.1299(7) 0.1924(5) 0.4887(5) 0.0289(18) Uani 1 1 d . . . . .
C18 C -0.1093(7) 0.1954(5) 0.5792(5) 0.0307(18) Uani 1 1 d . . . . .
C34 C 0.1070(7) 0.0645(6) 0.2499(5) 0.0361(19) Uani 1 1 d . . . . .
C5 C 0.6545(7) 0.3096(5) -0.0072(5) 0.0313(18) Uani 1 1 d . . . . .
C29 C 0.1455(7) 0.1096(5) 0.3412(5) 0.0331(18) Uani 1 1 d . . . . .
C1 C 0.5266(7) 0.2255(5) 0.0837(5) 0.0309(17) Uani 1 1 d . . . . .
C12 C 0.4956(7) 0.4647(5) 0.2820(6) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.5987(7) 0.2852(5) -0.0966(5) 0.0352(19) Uani 1 1 d . . . . .
C3 C 0.0323(7) 0.2896(5) 0.4326(5) 0.0303(17) Uani 1 1 d . . . . .
C16 C 0.3430(7) 0.4240(6) 0.1448(6) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.0134(7) 0.2140(6) 0.6337(5) 0.0357(19) Uani 1 1 d . . . . .
H23 H 0.070366 0.246684 0.601606 0.043 Uiso 1 1 calc R . . . .
C30 C 0.2381(8) 0.1034(6) 0.3961(6) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.7749(7) 0.3387(6) 0.0253(6) 0.044(2) Uani 1 1 d . . . . .
C22 C -0.2398(7) 0.1756(5) 0.4361(5) 0.0353(19) Uani 1 1 d . . . . .
C31 C 0.2982(8) 0.0490(6) 0.3576(6) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.362859 0.043033 0.393556 0.051 Uiso 1 1 calc R . . . .
C27 C -0.2595(8) 0.1743(6) 0.3378(5) 0.040(2) Uani 1 1 d . . . . .
H27 H -0.184771 0.178588 0.319203 0.048 Uiso 1 1 calc R . . . .
C21 C -0.3309(7) 0.1628(6) 0.4795(6) 0.044(2) Uani 1 1 d . . . . .
H21 H -0.406745 0.153664 0.447438 0.052 Uiso 1 1 calc R . . . .
C14 C 0.3407(9) 0.5283(6) 0.2797(8) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.306077 0.567553 0.310690 0.066 Uiso 1 1 calc R . . . .
C33 C 0.1697(8) 0.0114(6) 0.2146(6) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.147114 -0.020418 0.152518 0.052 Uiso 1 1 calc R . . . .
C32 C 0.2631(8) 0.0044(6) 0.2676(6) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.304319 -0.032099 0.241646 0.051 Uiso 1 1 calc R . . . .
C13 C 0.4387(9) 0.5189(6) 0.3239(6) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.469087 0.550806 0.385785 0.053 Uiso 1 1 calc R . . . .
C15 C 0.2923(8) 0.4813(6) 0.1911(7) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.223969 0.487689 0.161133 0.057 Uiso 1 1 calc R . . . .
C19 C -0.2022(7) 0.1803(6) 0.6183(6) 0.040(2) Uani 1 1 d . . . . .
H19 H -0.191252 0.181430 0.679938 0.048 Uiso 1 1 calc R . . . .
C38 C 0.2749(8) 0.1501(6) 0.4968(6) 0.041(2) Uani 1 1 d . . . . .
H38 H 0.213039 0.174040 0.513699 0.050 Uiso 1 1 calc R . . . .
C41 C 0.6055(8) 0.4583(6) 0.3295(6) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.615266 0.401449 0.294060 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6700(8) 0.2905(6) -0.1562(6) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.635203 0.274166 -0.218413 0.059 Uiso 1 1 calc R . . . .
C20 C -0.3125(8) 0.1633(7) 0.5683(6) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.376781 0.151659 0.595960 0.059 Uiso 1 1 calc R . . . .
C24 C 0.0302(8) 0.1213(6) 0.6346(7) 0.051(2) Uani 1 1 d . . . . .
H24A H -0.023024 0.087953 0.666989 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.110932 0.133706 0.664557 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.013456 0.083035 0.572884 0.076 Uiso 1 1 calc GR . . . .
C50 C 0.2935(11) 0.3745(9) 0.0462(8) 0.085(3) Uani 1 1 d . U . . .
H50 H 0.341423 0.336577 0.026759 0.103 Uiso 1 1 calc R . . . .
C8 C 0.7891(9) 0.3183(7) -0.1298(7) 0.056(3) Uani 1 1 d . . . . .
H8 H 0.835650 0.321996 -0.172735 0.068 Uiso 1 1 calc R . . . .
C35 C 0.0029(9) 0.0721(8) 0.1910(6) 0.059(2) Uani 1 1 d . U . . .
H35 H -0.026299 0.115993 0.228286 0.071 Uiso 1 1 calc R . . . .
C44 C 0.8335(7) 0.3676(7) 0.1231(6) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.771848 0.365185 0.157865 0.060 Uiso 1 1 calc R . . . .
C47 C 0.4694(7) 0.2549(6) -0.1280(5) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.436163 0.263537 -0.073914 0.052 Uiso 1 1 calc R . . . .
C39 C 0.2851(11) 0.0816(8) 0.5506(7) 0.068(3) Uani 1 1 d . . . . .
H39A H 0.213025 0.026647 0.531619 0.102 Uiso 1 1 calc GR . . . .
H39B H 0.297789 0.111611 0.614490 0.102 Uiso 1 1 calc GR . . . .
H39C H 0.351032 0.062332 0.540377 0.102 Uiso 1 1 calc GR . . . .
C26 C -0.2889(11) 0.2570(8) 0.3228(7) 0.068(3) Uani 1 1 d . . . . .
H26A H -0.362924 0.253981 0.339166 0.103 Uiso 1 1 calc GR . . . .
H26B H -0.296143 0.256131 0.259410 0.103 Uiso 1 1 calc GR . . . .
H26C H -0.226876 0.314759 0.359862 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.0412(9) 0.2771(7) 0.7273(7) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.027113 0.334704 0.724198 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.123231 0.292381 0.755959 0.095 Uiso 1 1 calc GR . . . .
H25C H -0.008733 0.245086 0.762468 0.095 Uiso 1 1 calc GR . . . .
C40 C 0.3897(9) 0.2342(7) 0.5200(7) 0.064(3) Uani 1 1 d . . . . .
H40A H 0.451095 0.213148 0.501225 0.095 Uiso 1 1 calc GR . . . .
H40B H 0.412290 0.263081 0.584793 0.095 Uiso 1 1 calc GR . . . .
H40C H 0.378846 0.280083 0.488598 0.095 Uiso 1 1 calc GR . . . .
C42 C 0.7101(9) 0.5431(8) 0.3313(9) 0.082(4) Uani 1 1 d . . . . .
H42A H 0.714059 0.545177 0.269730 0.122 Uiso 1 1 calc GR . . . .
H42B H 0.781918 0.538019 0.361763 0.122 Uiso 1 1 calc GR . . . .
H42C H 0.701231 0.600270 0.363480 0.122 Uiso 1 1 calc GR . . . .
C7 C 0.8395(8) 0.3405(7) -0.0406(7) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.921758 0.357872 -0.022565 0.069 Uiso 1 1 calc R . . . .
C48 C 0.4184(10) 0.1510(7) -0.1780(7) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.452741 0.140167 -0.229749 0.097 Uiso 1 1 calc GR . . . .
H48B H 0.333647 0.131855 -0.198619 0.097 Uiso 1 1 calc GR . . . .
H48C H 0.436188 0.114546 -0.137663 0.097 Uiso 1 1 calc GR . . . .
C45 C 0.8954(10) 0.3054(8) 0.1494(8) 0.073(3) Uani 1 1 d . . . . .
H45A H 0.841238 0.240503 0.129985 0.110 Uiso 1 1 calc GR . . . .
H45B H 0.924173 0.324114 0.214663 0.110 Uiso 1 1 calc GR . . . .
H45C H 0.961332 0.311059 0.120708 0.110 Uiso 1 1 calc GR . . . .
C49 C 0.4344(9) 0.3136(8) -0.1861(8) 0.073(3) Uani 1 1 d . . . . .
H49A H 0.467045 0.379679 -0.152274 0.109 Uiso 1 1 calc GR . . . .
H49B H 0.349113 0.293527 -0.202846 0.109 Uiso 1 1 calc GR . . . .
H49C H 0.464480 0.305367 -0.240369 0.109 Uiso 1 1 calc GR . . . .
C36 C 0.0336(12) 0.1079(10) 0.1150(8) 0.088(4) Uani 1 1 d . U . . .
H36A H 0.096718 0.168953 0.137370 0.131 Uiso 1 1 calc GR . . . .
H36B H -0.034811 0.114333 0.080549 0.131 Uiso 1 1 calc GR . . . .
H36C H 0.059344 0.064205 0.076354 0.131 Uiso 1 1 calc GR . . . .
C43 C 0.6028(12) 0.4476(10) 0.4252(7) 0.088(4) Uani 1 1 d . . . . .
H43A H 0.595708 0.503335 0.462236 0.132 Uiso 1 1 calc GR . . . .
H43B H 0.674992 0.440245 0.451584 0.132 Uiso 1 1 calc GR . . . .
H43C H 0.535854 0.392423 0.422312 0.132 Uiso 1 1 calc GR . . . .
C46 C 0.9195(12) 0.4694(8) 0.1499(9) 0.102(5) Uani 1 1 d . . . . .
H46A H 0.966423 0.478153 0.105194 0.153 Uiso 1 1 calc GR . . . .
H46B H 0.970955 0.482740 0.208709 0.153 Uiso 1 1 calc GR . . . .
H46C H 0.875787 0.511871 0.152766 0.153 Uiso 1 1 calc GR . . . .
C28 C -0.3515(13) 0.0848(8) 0.2801(8) 0.097(5) Uani 1 1 d . . . . .
H28A H -0.329786 0.031889 0.289675 0.145 Uiso 1 1 calc GR . . . .
H28B H -0.358481 0.084715 0.216915 0.145 Uiso 1 1 calc GR . . . .
H28C H -0.426421 0.079309 0.295878 0.145 Uiso 1 1 calc GR . . . .
C37 C -0.0942(12) -0.0239(10) 0.1571(10) 0.101(4) Uani 1 1 d . U . . .
H37A H -0.067702 -0.067318 0.118942 0.151 Uiso 1 1 calc GR . . . .
H37B H -0.163300 -0.018588 0.122443 0.151 Uiso 1 1 calc GR . . . .
H37C H -0.113825 -0.047214 0.208336 0.151 Uiso 1 1 calc GR . . . .
C51 C 0.2983(16) 0.4401(12) -0.0091(12) 0.130(4) Uani 1 1 d . U . . .
H51A H 0.219476 0.439213 -0.030641 0.195 Uiso 1 1 calc GR . . . .
H51B H 0.330234 0.421594 -0.060482 0.195 Uiso 1 1 calc GR . . . .
H51C H 0.348331 0.503232 0.026803 0.195 Uiso 1 1 calc GR . . . .
C0AA C 0.1701(15) 0.3112(12) 0.0231(12) 0.130(4) Uani 1 1 d . U . . .
H0AA H 0.159549 0.269530 0.062574 0.196 Uiso 1 1 calc GR . . . .
H0AB H 0.149284 0.273880 -0.039364 0.196 Uiso 1 1 calc GR . . . .
H0AC H 0.119796 0.348166 0.030999 0.196 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
I2 Cu2 2.5641(12) . ?
I2 Cu2 2.5888(12) 2_566 ?
I1 Cu1 2.6185(13) 2_655 ?
I1 Cu1 2.5402(12) . ?
Cu2 Cu2 2.9395(19) 2_566 ?
Cu2 C3 1.943(7) . ?
Cu1 Cu1 2.9466(19) 2_655 ?
Cu1 C1 1.929(7) . ?
Cl1 C2 1.714(8) . ?
Cl2 C4 1.705(8) . ?
N1 N2 1.320(8) . ?
N1 C5 1.460(9) . ?
N1 C1 1.382(10) . ?
N3 N2 1.340(8) . ?
N3 C11 1.442(9) . ?
N3 C2 1.355(9) . ?
N6 N5 1.337(8) . ?
N6 C4 1.364(10) . ?
N6 C29 1.450(10) . ?
N4 N5 1.338(8) . ?
N4 C17 1.457(9) . ?
N4 C3 1.358(9) . ?
C11 C12 1.406(11) . ?
C11 C16 1.378(12) . ?
C2 C1 1.381(10) . ?
C4 C3 1.381(11) . ?
C17 C18 1.391(11) . ?
C17 C22 1.398(11) . ?
C18 C23 1.536(11) . ?
C18 C19 1.365(11) . ?
C34 C29 1.392(11) . ?
C34 C33 1.396(12) . ?
C34 C35 1.521(13) . ?
C5 C10 1.382(11) . ?
C5 C6 1.395(12) . ?
C29 C30 1.369(12) . ?
C12 C13 1.391(11) . ?
C12 C41 1.495(13) . ?
C10 C9 1.378(12) . ?
C10 C47 1.494(12) . ?
C16 C15 1.397(12) . ?
C16 C50 1.512(14) . ?
C23 H23 1.0000 . ?
C23 C24 1.532(12) . ?
C23 C25 1.511(12) . ?
C30 C31 1.404(11) . ?
C30 C38 1.527(11) . ?
C6 C44 1.501(13) . ?
C6 C7 1.399(13) . ?
C22 C27 1.517(12) . ?
C22 C21 1.387(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(12) . ?
C27 H27 1.0000 . ?
C27 C26 1.503(13) . ?
C27 C28 1.500(14) . ?
C21 H21 0.9500 . ?
C21 C20 1.374(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(14) . ?
C14 C15 1.372(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.369(13) . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(13) . ?
C38 H38 1.0000 . ?
C38 C39 1.517(14) . ?
C38 C40 1.538(13) . ?
C41 H41 1.0000 . ?
C41 C42 1.530(14) . ?
C41 C43 1.546(15) . ?
C9 H9 0.9500 . ?
C9 C8 1.372(13) . ?
C20 H20 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.47(2) . ?
C50 C0AA 1.480(19) . ?
C8 H8 0.9500 . ?
C8 C7 1.366(14) . ?
C35 H35 1.0000 . ?
C35 C36 1.468(15) . ?
C35 C37 1.527(17) . ?
C44 H44 1.0000 . ?
C44 C45 1.498(14) . ?
C44 C46 1.541(15) . ?
C47 H47 1.0000 . ?
C47 C48 1.529(13) . ?
C47 C49 1.529(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C7 H7 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 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
Cu2 I2 Cu2 69.56(4) . 2_566 ?
Cu1 I1 Cu1 69.65(4) . 2_655 ?
I2 Cu2 I2 110.44(4) . 2_566 ?
I2 Cu2 Cu2 54.82(3) 2_566 2_566 ?
I2 Cu2 Cu2 55.61(4) . 2_566 ?
C3 Cu2 I2 123.3(2) . 2_566 ?
C3 Cu2 I2 126.3(2) . . ?
C3 Cu2 Cu2 178.0(2) . 2_566 ?
I1 Cu1 I1 110.35(4) . 2_655 ?
I1 Cu1 Cu1 56.43(4) . 2_655 ?
I1 Cu1 Cu1 53.93(4) 2_655 2_655 ?
C1 Cu1 I1 130.7(2) . . ?
C1 Cu1 I1 118.8(2) . 2_655 ?
C1 Cu1 Cu1 172.1(2) . 2_655 ?
N2 N1 C5 116.7(6) . . ?
N2 N1 C1 117.2(6) . . ?
C1 N1 C5 126.1(6) . . ?
N2 N3 C11 121.2(6) . . ?
N2 N3 C2 110.1(6) . . ?
C2 N3 C11 128.3(6) . . ?
N1 N2 N3 103.0(6) . . ?
N5 N6 C4 111.0(6) . . ?
N5 N6 C29 118.7(6) . . ?
C4 N6 C29 130.3(7) . . ?
N5 N4 C17 117.3(6) . . ?
N5 N4 C3 116.6(6) . . ?
C3 N4 C17 126.1(6) . . ?
N6 N5 N4 102.4(6) . . ?
C12 C11 N3 117.1(7) . . ?
C16 C11 N3 118.5(7) . . ?
C16 C11 C12 124.4(7) . . ?
N3 C2 Cl1 120.5(5) . . ?
N3 C2 C1 110.8(7) . . ?
C1 C2 Cl1 128.7(6) . . ?
N6 C4 Cl2 120.6(6) . . ?
N6 C4 C3 109.1(7) . . ?
C3 C4 Cl2 130.4(6) . . ?
C18 C17 N4 118.5(7) . . ?
C18 C17 C22 123.8(7) . . ?
C22 C17 N4 117.8(7) . . ?
C17 C18 C23 121.5(7) . . ?
C19 C18 C17 117.8(8) . . ?
C19 C18 C23 120.7(8) . . ?
C29 C34 C33 116.1(8) . . ?
C29 C34 C35 122.6(8) . . ?
C33 C34 C35 121.2(7) . . ?
C10 C5 N1 117.3(7) . . ?
C10 C5 C6 124.9(7) . . ?
C6 C5 N1 117.8(7) . . ?
C34 C29 N6 117.6(7) . . ?
C30 C29 N6 118.3(7) . . ?
C30 C29 C34 124.0(7) . . ?
N1 C1 Cu1 128.2(5) . . ?
C2 C1 Cu1 132.4(6) . . ?
C2 C1 N1 99.0(6) . . ?
C11 C12 C41 122.9(7) . . ?
C13 C12 C11 114.7(8) . . ?
C13 C12 C41 122.4(8) . . ?
C5 C10 C47 122.9(7) . . ?
C9 C10 C5 115.8(8) . . ?
C9 C10 C47 121.3(8) . . ?
N4 C3 Cu2 127.2(6) . . ?
N4 C3 C4 100.9(6) . . ?
C4 C3 Cu2 131.8(6) . . ?
C11 C16 C15 117.4(9) . . ?
C11 C16 C50 121.6(7) . . ?
C15 C16 C50 121.0(9) . . ?
C18 C23 H23 107.1 . . ?
C24 C23 C18 110.0(7) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 C18 113.4(7) . . ?
C25 C23 H23 107.1 . . ?
C25 C23 C24 111.8(8) . . ?
C29 C30 C31 117.8(8) . . ?
C29 C30 C38 122.8(7) . . ?
C31 C30 C38 119.4(8) . . ?
C5 C6 C44 123.8(8) . . ?
C5 C6 C7 114.9(8) . . ?
C7 C6 C44 121.3(8) . . ?
C17 C22 C27 122.6(7) . . ?
C21 C22 C17 116.2(8) . . ?
C21 C22 C27 121.1(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(9) . . ?
C32 C31 H31 120.2 . . ?
C22 C27 H27 107.6 . . ?
C26 C27 C22 111.6(7) . . ?
C26 C27 H27 107.6 . . ?
C28 C27 C22 111.7(8) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C26 110.7(9) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(8) . . ?
C20 C21 H21 119.6 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.3(8) . . ?
C32 C33 H33 119.4 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 H32 119.4 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.7(9) . . ?
C14 C13 H13 118.6 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(9) . . ?
C14 C15 H15 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(8) . . ?
C20 C19 H19 120.0 . . ?
C30 C38 H38 107.7 . . ?
C30 C38 C40 110.5(8) . . ?
C39 C38 C30 111.9(7) . . ?
C39 C38 H38 107.7 . . ?
C39 C38 C40 111.0(8) . . ?
C40 C38 H38 107.7 . . ?
C12 C41 H41 107.5 . . ?
C12 C41 C42 109.8(8) . . ?
C12 C41 C43 113.2(8) . . ?
C42 C41 H41 107.5 . . ?
C42 C41 C43 110.9(9) . . ?
C43 C41 H41 107.5 . . ?
C10 C9 H9 118.6 . . ?
C8 C9 C10 122.9(9) . . ?
C8 C9 H9 118.6 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
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 . . ?
C16 C50 H50 108.0 . . ?
C51 C50 C16 112.3(11) . . ?
C51 C50 H50 108.0 . . ?
C51 C50 C0AA 105.6(12) . . ?
C0AA C50 C16 114.8(13) . . ?
C0AA C50 H50 108.0 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.8(8) . . ?
C7 C8 H8 120.6 . . ?
C34 C35 H35 108.4 . . ?
C34 C35 C37 109.1(10) . . ?
C36 C35 C34 112.2(9) . . ?
C36 C35 H35 108.4 . . ?
C36 C35 C37 110.1(10) . . ?
C37 C35 H35 108.4 . . ?
C6 C44 H44 107.7 . . ?
C6 C44 C46 110.0(9) . . ?
C45 C44 C6 113.8(8) . . ?
C45 C44 H44 107.7 . . ?
C45 C44 C46 109.8(9) . . ?
C46 C44 H44 107.7 . . ?
C10 C47 H47 107.8 . . ?
C10 C47 C48 110.0(8) . . ?
C10 C47 C49 112.1(8) . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C49 C47 C48 111.1(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.6(9) . . ?
C8 C7 H7 118.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C0AA H0AA 109.5 . . ?
C50 C0AA H0AB 109.5 . . ?
C50 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_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_mo_xxy20180514bcb_0ma
_database_code_depnum_ccdc_archive 'CCDC 1857798'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H52 Au I N5, I, 2(C H Cl3)'
_chemical_formula_sum            'C41 H54 Au Cl6 I2 N5'
_chemical_formula_weight         1280.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.814(4)
_cell_length_b                   14.306(4)
_cell_length_c                   13.997(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.174(8)
_cell_angle_gamma                90
_cell_volume                     2508.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.438
_cell_measurement_theta_min      2.422
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1459 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.3333. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.2485
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      199.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5147
_reflns_number_total             5983
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5983
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.043
_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)+(0.0578P)²+10.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C16(H16), C25(H25), C0AA(H0AA)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C6(H6), C23(H23), C7(H7), C19(H19), C24(H24), C20(H20)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_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 0.67481(2) 0.750000 0.31360(2) 0.03135(10) Uani 1 2 d S T P . .
I1 I 0.61263(4) 0.750000 0.58356(4) 0.03606(14) Uani 1 2 d S T P . .
I2 I 0.81938(7) 0.750000 0.77187(5) 0.0735(2) Uani 1 2 d S T P . .
N3 N 0.3993(5) 0.750000 0.4306(4) 0.0276(12) Uani 1 2 d S T P . .
N1 N 0.4392(5) 0.750000 0.2936(4) 0.0300(13) Uani 1 2 d S T P . .
N4 N 0.9118(5) 0.750000 0.3076(5) 0.0358(14) Uani 1 2 d S T P . .
N2 N 0.3544(5) 0.750000 0.3353(4) 0.0300(13) Uani 1 2 d S T P . .
N5 N 0.8084(5) 0.750000 0.1643(5) 0.0381(15) Uani 1 2 d S T P . .
C2 C 0.5069(6) 0.750000 0.4464(5) 0.0290(15) Uani 1 2 d S T P . .
C1 C 0.5353(6) 0.750000 0.3576(6) 0.0295(15) Uani 1 2 d S T P . .
C10 C 0.9513(7) 0.750000 0.4155(6) 0.048(2) Uani 1 2 d S T P . .
H10 H 1.031067 0.749999 0.428452 0.058 Uiso 1 2 calc RS T P . .
C4 C 0.9119(6) 0.750000 0.1490(6) 0.0367(17) Uani 1 2 d S T P . .
C9 C 0.9787(6) 0.750000 0.2405(6) 0.0377(18) Uani 1 2 d S T P . .
C21 C 0.4201(6) 0.750000 0.1875(5) 0.0336(16) Uani 1 2 d S T P . .
C3 C 0.8105(6) 0.750000 0.2601(6) 0.0341(16) Uani 1 2 d S T P . .
C14 C 0.3293(6) 0.750000 0.4987(6) 0.0329(16) Uani 1 2 d S T P . .
C8 C 1.0885(7) 0.750000 0.2518(7) 0.049(2) Uani 1 2 d S T P . .
H8 H 1.134505 0.750000 0.314646 0.058 Uiso 1 2 calc RS T P . .
C22 C 0.4135(5) 0.6636(5) 0.1414(4) 0.0449(14) Uani 1 1 d . . . . .
C15 C 0.2981(5) 0.6636(4) 0.5295(5) 0.0431(14) Uani 1 1 d . . . . .
C12 C 0.7085(7) 0.750000 0.0880(7) 0.048(2) Uani 1 2 d S T P . .
H12 H 0.646646 0.750001 0.121263 0.058 Uiso 1 2 calc RS T P . .
C13 C 0.7022(6) 0.6619(6) 0.0262(6) 0.068(2) Uani 1 1 d . . . . .
H13A H 0.755159 0.665291 -0.014954 0.102 Uiso 1 1 calc GR . . . .
H13B H 0.630590 0.656456 -0.015236 0.102 Uiso 1 1 calc GR . . . .
H13C H 0.716805 0.607202 0.069123 0.102 Uiso 1 1 calc GR . . . .
C5 C 0.9511(8) 0.750000 0.0629(8) 0.055(2) Uani 1 2 d S T P . .
H5 H 0.905591 0.750000 -0.000191 0.066 Uiso 1 2 calc RS T P . .
C6 C 1.0642(9) 0.750000 0.0773(8) 0.064(3) Uani 1 2 d S T P . .
H6 H 1.096104 0.750000 0.021855 0.077 Uiso 1 2 calc RS T P . .
C11 C 0.9172(8) 0.8372(7) 0.4606(6) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.943627 0.892212 0.431328 0.128 Uiso 1 1 calc GR . . . .
H11B H 0.946613 0.836760 0.531163 0.128 Uiso 1 1 calc GR . . . .
H11C H 0.839055 0.839519 0.448754 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.3960(6) 0.6673(6) 0.0386(5) 0.063(2) Uani 1 1 d . . . . .
H23 H 0.389774 0.610572 0.002553 0.075 Uiso 1 1 calc R . . . .
C7 C 1.1279(8) 0.750000 0.1679(9) 0.063(3) Uani 1 2 d S T P . .
H7 H 1.203066 0.750000 0.173601 0.076 Uiso 1 2 calc RS T P . .
C16 C 0.3271(6) 0.5721(4) 0.4903(5) 0.0513(16) Uani 1 1 d . . . . .
H16 H 0.377957 0.585233 0.446715 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4215(7) 0.5724(5) 0.1938(5) 0.0598(19) Uani 1 1 d . . . . .
H25 H 0.445159 0.585440 0.265279 0.072 Uiso 1 1 calc R . . . .
C19 C 0.2331(7) 0.6668(6) 0.5981(6) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.210234 0.609969 0.622305 0.078 Uiso 1 1 calc R . . . .
C24 C 0.3878(9) 0.750000 -0.0101(7) 0.067(3) Uani 1 2 d S T P . .
H24 H 0.376126 0.750000 -0.079388 0.081 Uiso 1 2 calc RS T P . .
C20 C 0.2017(11) 0.750000 0.6312(10) 0.079(4) Uani 1 2 d S T P . .
H20 H 0.157435 0.750002 0.677790 0.095 Uiso 1 2 calc RS T P . .
C18 C 0.3819(8) 0.5066(6) 0.5696(7) 0.081(3) Uani 1 1 d . . . . .
H18A H 0.444951 0.537301 0.608825 0.122 Uiso 1 1 calc GR . . . .
H18B H 0.403779 0.449792 0.539930 0.122 Uiso 1 1 calc GR . . . .
H18C H 0.332486 0.489978 0.611694 0.122 Uiso 1 1 calc GR . . . .
C17 C 0.2287(8) 0.5265(6) 0.4287(8) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.172318 0.523243 0.466317 0.120 Uiso 1 1 calc GR . . . .
H17B H 0.246487 0.463156 0.410670 0.120 Uiso 1 1 calc GR . . . .
H17C H 0.203605 0.563465 0.369411 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.5034(9) 0.5068(7) 0.1645(8) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.485452 0.496816 0.093635 0.129 Uiso 1 1 calc GR . . . .
H27B H 0.502606 0.446695 0.198000 0.129 Uiso 1 1 calc GR . . . .
H27C H 0.574648 0.534645 0.183008 0.129 Uiso 1 1 calc GR . . . .
C26 C 0.3097(9) 0.5242(7) 0.1775(9) 0.099(4) Uani 1 1 d . . . . .
H26A H 0.262647 0.560606 0.210233 0.148 Uiso 1 1 calc GR . . . .
H26B H 0.317711 0.460894 0.204819 0.148 Uiso 1 1 calc GR . . . .
H26C H 0.278629 0.520944 0.107376 0.148 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.9442(5) 1.0040(4) 0.2769(4) 0.205(3) Uani 1 1 d . . . . .
Cl0A Cl 0.8408(5) 1.1108(5) 0.1253(5) 0.225(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9890(10) 0.9988(10) 0.0986(9) 0.376(6) Uani 1 1 d . U . . .
C0AA C 0.9632(12) 1.0655(12) 0.1797(10) 0.131(5) Uani 1 1 d . . . . .
H0AA H 1.018465 1.115309 0.198387 0.158 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 C1 2.010(7) . ?
Au1 C3 2.034(7) . ?
I1 C2 2.104(7) . ?
N3 N2 1.337(8) . ?
N3 C2 1.350(10) . ?
N3 C14 1.439(9) . ?
N1 N2 1.337(8) . ?
N1 C1 1.361(10) . ?
N1 C21 1.453(9) . ?
N4 C10 1.488(11) . ?
N4 C9 1.398(10) . ?
N4 C3 1.327(10) . ?
N5 C4 1.388(10) . ?
N5 C3 1.335(10) . ?
N5 C12 1.484(11) . ?
C2 C1 1.367(10) . ?
C10 H10 1.0000 . ?
C10 C11 1.505(10) 4_575 ?
C10 C11 1.505(10) . ?
C4 C9 1.383(12) . ?
C4 C5 1.399(12) . ?
C9 C8 1.382(11) . ?
C21 C22 1.389(7) 4_575 ?
C21 C22 1.389(7) . ?
C14 C15 1.395(7) . ?
C14 C15 1.395(7) 4_575 ?
C8 H8 0.9500 . ?
C8 C7 1.372(14) . ?
C22 C23 1.409(9) . ?
C22 C25 1.491(10) . ?
C15 C16 1.496(9) . ?
C15 C19 1.399(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(9) . ?
C12 C13 1.521(9) 4_575 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.421(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.359(10) . ?
C7 H7 0.9500 . ?
C16 H16 1.0000 . ?
C16 C18 1.509(10) . ?
C16 C17 1.518(11) . ?
C25 H25 1.0000 . ?
C25 C27 1.527(11) . ?
C25 C26 1.562(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(9) . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C0AA 1.681(15) . ?
Cl0A C0AA 1.719(17) . ?
Cl2 C0AA 1.571(17) . ?
C0AA H0AA 1.0000 . ?

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 C3 176.3(3) . . ?
N2 N3 C2 111.9(6) . . ?
N2 N3 C14 117.7(6) . . ?
C2 N3 C14 130.5(6) . . ?
N2 N1 C1 114.7(6) . . ?
N2 N1 C21 118.0(6) . . ?
C1 N1 C21 127.3(6) . . ?
C9 N4 C10 123.8(7) . . ?
C3 N4 C10 126.5(7) . . ?
C3 N4 C9 109.7(7) . . ?
N1 N2 N3 102.6(6) . . ?
C4 N5 C12 126.6(7) . . ?
C3 N5 C4 109.7(7) . . ?
C3 N5 C12 123.7(6) . . ?
N3 C2 I1 126.1(5) . . ?
N3 C2 C1 108.1(6) . . ?
C1 C2 I1 125.9(6) . . ?
N1 C1 Au1 122.5(5) . . ?
N1 C1 C2 102.8(6) . . ?
C2 C1 Au1 134.7(6) . . ?
N4 C10 H10 107.5 . . ?
N4 C10 C11 111.1(6) . . ?
N4 C10 C11 111.1(6) . 4_575 ?
C11 C10 H10 107.5 4_575 . ?
C11 C10 H10 107.5 . . ?
C11 C10 C11 112.1(10) 4_575 . ?
N5 C4 C5 131.4(8) . . ?
C9 C4 N5 106.4(7) . . ?
C9 C4 C5 122.2(8) . . ?
C4 C9 N4 105.9(7) . . ?
C8 C9 N4 132.6(8) . . ?
C8 C9 C4 121.5(8) . . ?
C22 C21 N1 117.1(4) . . ?
C22 C21 N1 117.1(4) 4_575 . ?
C22 C21 C22 125.7(7) . 4_575 ?
N4 C3 Au1 129.6(6) . . ?
N4 C3 N5 108.3(6) . . ?
N5 C3 Au1 122.1(6) . . ?
C15 C14 N3 117.7(4) 4_575 . ?
C15 C14 N3 117.7(4) . . ?
C15 C14 C15 124.7(7) . 4_575 ?
C9 C8 H8 121.6 . . ?
C7 C8 C9 116.8(9) . . ?
C7 C8 H8 121.6 . . ?
C21 C22 C23 115.0(7) . . ?
C21 C22 C25 124.0(6) . . ?
C23 C22 C25 121.0(6) . . ?
C14 C15 C16 123.5(5) . . ?
C14 C15 C19 115.8(6) . . ?
C19 C15 C16 120.7(6) . . ?
N5 C12 H12 108.2 . . ?
N5 C12 C13 110.1(5) . 4_575 ?
N5 C12 C13 110.1(5) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 H12 108.2 4_575 . ?
C13 C12 C13 111.9(9) . 4_575 ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 H5 122.6 . . ?
C4 C5 C6 114.8(9) . . ?
C6 C5 H5 122.6 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(10) . . ?
C7 C6 H6 119.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 H23 119.2 . . ?
C8 C7 H7 118.5 . . ?
C6 C7 C8 122.9(10) . . ?
C6 C7 H7 118.5 . . ?
C15 C16 H16 107.7 . . ?
C15 C16 C18 112.8(7) . . ?
C15 C16 C17 110.1(6) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 110.6(7) . . ?
C17 C16 H16 107.7 . . ?
C22 C25 H25 107.7 . . ?
C22 C25 C27 112.7(7) . . ?
C22 C25 C26 110.4(7) . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.5(7) . . ?
C26 C25 H25 107.7 . . ?
C15 C19 H19 119.3 . . ?
C20 C19 C15 121.4(7) . . ?
C20 C19 H19 119.3 . . ?
C23 C24 C23 121.2(9) 4_575 . ?
C23 C24 H24 119.4 . . ?
C23 C24 H24 119.4 4_575 . ?
C19 C20 C19 121.0(9) 4_575 . ?
C19 C20 H20 119.5 4_575 . ?
C19 C20 H20 119.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C0AA Cl0A 106.3(9) . . ?
Cl1 C0AA H0AA 112.1 . . ?
Cl0A C0AA H0AA 112.1 . . ?
Cl2 C0AA Cl1 110.9(12) . . ?
Cl2 C0AA Cl0A 102.7(10) . . ?
Cl2 C0AA H0AA 112.1 . . ?

_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_mo_xxy20180318ca12_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1897693'
loop_
_audit_author_name
_audit_author_address
'Xingyu Xu' 'Renmin University of China'
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 Au I2 N3'
_chemical_formula_sum            'C26 H34 Au I2 N3'
_chemical_formula_weight         839.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6310(7)
_cell_length_b                   22.0962(14)
_cell_length_c                   14.1496(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.327(2)
_cell_angle_gamma                90
_cell_volume                     2917.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.368
_shelx_estimated_absorpt_T_max   0.328
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    7.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1113 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.5432. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4050
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.368
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5410
_reflns_number_total             6703
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.036
_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)+(0.0217P)²+2.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C18(H18), C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_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 0.72098(2) 0.25206(2) 0.39065(2) 0.02468(6) Uani 1 1 d . . . . .
I1 I 0.70866(3) 0.35872(2) 0.15520(2) 0.02882(8) Uani 1 1 d . . . . .
N3 N 0.5333(4) 0.41668(15) 0.2832(2) 0.0204(7) Uani 1 1 d . . . . .
C2 C 0.6115(5) 0.36751(18) 0.2696(3) 0.0224(9) Uani 1 1 d . . . . .
N2 N 0.4764(4) 0.41004(15) 0.3596(2) 0.0225(8) Uani 1 1 d . . . . .
I2 I 0.88825(4) 0.16614(2) 0.46586(2) 0.03858(9) Uani 1 1 d . . . . .
C1 C 0.6062(5) 0.32579(18) 0.3421(3) 0.0221(9) Uani 1 1 d . . . . .
C3 C 0.5183(5) 0.47442(18) 0.2335(3) 0.0220(9) Uani 1 1 d . . . . .
N1 N 0.5226(4) 0.35497(14) 0.3926(2) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.6089(5) 0.5726(2) 0.2193(3) 0.0350(11) Uani 1 1 d . . . . .
H7 H 0.678333 0.603520 0.239976 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4938(6) 0.5833(2) 0.1422(4) 0.0421(13) Uani 1 1 d . . . . .
H6 H 0.484813 0.621459 0.110311 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3914(6) 0.5399(2) 0.1104(3) 0.0404(12) Uani 1 1 d . . . . .
H5 H 0.312872 0.548293 0.056539 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4007(5) 0.4838(2) 0.1555(3) 0.0278(10) Uani 1 1 d . . . . .
C8 C 0.6260(5) 0.5171(2) 0.2681(3) 0.0268(10) Uani 1 1 d . . . . .
C9 C 0.2837(5) 0.4366(2) 0.1217(3) 0.0391(12) Uani 1 1 d . . . . .
H9 H 0.317133 0.398276 0.157925 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2579(8) 0.4230(4) 0.0142(5) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.194189 0.387944 -0.002236 0.145 Uiso 1 1 calc GR . . . .
H10B H 0.349423 0.414123 -0.001387 0.145 Uiso 1 1 calc GR . . . .
H10C H 0.213303 0.458176 -0.023597 0.145 Uiso 1 1 calc GR . . . .
C11 C 0.1468(7) 0.4556(3) 0.1476(5) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.113489 0.494063 0.115484 0.122 Uiso 1 1 calc GR . . . .
H11B H 0.164799 0.460462 0.218432 0.122 Uiso 1 1 calc GR . . . .
H11C H 0.073255 0.424495 0.125603 0.122 Uiso 1 1 calc GR . . . .
C13 C 0.4770(5) 0.33009(19) 0.4751(3) 0.0241(9) Uani 1 1 d . . . . .
C14 C 0.3084(6) 0.2744(2) 0.5368(4) 0.0401(12) Uani 1 1 d . . . . .
H14 H 0.219528 0.253777 0.528004 0.048 Uiso 1 1 calc R . . . .
C15 C 0.3991(6) 0.2782(2) 0.6284(4) 0.0450(14) Uani 1 1 d . . . . .
H15 H 0.372403 0.259596 0.681836 0.054 Uiso 1 1 calc R . . . .
C16 C 0.5270(6) 0.3083(2) 0.6444(3) 0.0394(13) Uani 1 1 d . . . . .
H16 H 0.586623 0.310695 0.708703 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5715(5) 0.33566(19) 0.5674(3) 0.0280(10) Uani 1 1 d . . . . .
C18 C 0.7114(5) 0.3704(2) 0.5855(3) 0.0342(11) Uani 1 1 d . . . . .
H18 H 0.730110 0.379941 0.520678 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6990(7) 0.4299(3) 0.6363(5) 0.0677(19) Uani 1 1 d . . . . .
H19A H 0.788105 0.452873 0.644191 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.681807 0.421795 0.700598 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.618957 0.453383 0.597057 0.102 Uiso 1 1 calc GR . . . .
C20 C 0.8378(6) 0.3332(3) 0.6436(4) 0.0577(16) Uani 1 1 d . . . . .
H20A H 0.837636 0.293319 0.613398 0.087 Uiso 1 1 calc GR . . . .
H20B H 0.829258 0.328378 0.710800 0.087 Uiso 1 1 calc GR . . . .
H20C H 0.927648 0.354174 0.643952 0.087 Uiso 1 1 calc GR . . . .
C21 C 0.2454(5) 0.2958(2) 0.3555(3) 0.0375(12) Uani 1 1 d . . . . .
H21 H 0.296551 0.312456 0.307735 0.045 Uiso 1 1 calc R . . . .
C22 C 0.1106(7) 0.3336(3) 0.3483(5) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.048191 0.330139 0.282335 0.118 Uiso 1 1 calc GR . . . .
H22B H 0.137362 0.376023 0.362156 0.118 Uiso 1 1 calc GR . . . .
H22C H 0.059731 0.318762 0.395716 0.118 Uiso 1 1 calc GR . . . .
C23 C 0.2060(8) 0.2302(3) 0.3276(4) 0.0657(19) Uani 1 1 d . . . . .
H23A H 0.149148 0.228535 0.259826 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.149901 0.213698 0.370654 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.293664 0.206370 0.334272 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.7536(5) 0.5066(2) 0.3528(3) 0.0362(12) Uani 1 1 d . . . . .
H24 H 0.745931 0.464368 0.376283 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8936(7) 0.5108(4) 0.3220(6) 0.085(2) Uani 1 1 d . . . . .
H25A H 0.887346 0.485922 0.263763 0.127 Uiso 1 1 calc GR . . . .
H25B H 0.972211 0.496072 0.375053 0.127 Uiso 1 1 calc GR . . . .
H25C H 0.911574 0.552985 0.307450 0.127 Uiso 1 1 calc GR . . . .
C26 C 0.7516(8) 0.5487(3) 0.4371(4) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.755255 0.590775 0.415958 0.121 Uiso 1 1 calc GR . . . .
H26B H 0.834873 0.540347 0.491282 0.121 Uiso 1 1 calc GR . . . .
H26C H 0.663529 0.542154 0.458540 0.121 Uiso 1 1 calc GR . . . .
C12 C 0.3455(5) 0.3004(2) 0.4563(3) 0.0277(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 I2 2.5462(4) . ?
Au1 C1 1.993(4) . ?
I1 C2 2.069(4) . ?
N3 C2 1.363(5) . ?
N3 N2 1.335(4) . ?
N3 C3 1.447(5) . ?
C2 C1 1.390(6) . ?
N2 N1 1.339(4) . ?
C1 N1 1.363(5) . ?
C3 C4 1.387(6) . ?
C3 C8 1.397(6) . ?
N1 C13 1.453(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.369(7) . ?
C7 C8 1.398(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.370(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.386(6) . ?
C4 C9 1.523(7) . ?
C8 C24 1.507(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.510(7) . ?
C9 C11 1.513(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C17 1.400(6) . ?
C13 C12 1.393(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C14 C12 1.398(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(6) . ?
C17 C18 1.517(7) . ?
C18 H18 1.0000 . ?
C18 C19 1.517(7) . ?
C18 C20 1.529(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.525(8) . ?
C21 C23 1.525(7) . ?
C21 C12 1.514(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.519(8) . ?
C24 C26 1.516(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 I2 173.27(12) . . ?
C2 N3 C3 128.8(3) . . ?
N2 N3 C2 112.3(3) . . ?
N2 N3 C3 118.6(3) . . ?
N3 C2 I1 123.9(3) . . ?
N3 C2 C1 107.5(3) . . ?
C1 C2 I1 128.5(3) . . ?
N3 N2 N1 102.4(3) . . ?
C2 C1 Au1 132.7(3) . . ?
N1 C1 Au1 123.7(3) . . ?
N1 C1 C2 102.0(3) . . ?
C4 C3 N3 118.8(4) . . ?
C4 C3 C8 124.5(4) . . ?
C8 C3 N3 116.6(4) . . ?
N2 N1 C1 115.8(3) . . ?
N2 N1 C13 118.9(3) . . ?
C1 N1 C13 125.3(3) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C3 C4 C9 122.8(4) . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 C9 120.6(4) . . ?
C3 C8 C7 115.6(4) . . ?
C3 C8 C24 124.3(4) . . ?
C7 C8 C24 120.0(4) . . ?
C4 C9 H9 107.5 . . ?
C10 C9 C4 112.2(5) . . ?
C10 C9 H9 107.5 . . ?
C10 C9 C11 111.3(5) . . ?
C11 C9 C4 110.8(4) . . ?
C11 C9 H9 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C13 N1 117.4(4) . . ?
C12 C13 N1 117.8(4) . . ?
C12 C13 C17 124.7(4) . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C12 120.8(5) . . ?
C12 C14 H14 119.6 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
C13 C17 C16 115.7(4) . . ?
C13 C17 C18 123.2(4) . . ?
C16 C17 C18 121.1(4) . . ?
C17 C18 H18 107.8 . . ?
C17 C18 C19 110.4(4) . . ?
C17 C18 C20 112.0(4) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 110.9(5) . . ?
C20 C18 H18 107.8 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 110.4(5) . . ?
C12 C21 H21 107.9 . . ?
C12 C21 C22 111.1(4) . . ?
C12 C21 C23 111.6(4) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 H24 107.1 . . ?
C8 C24 C25 111.7(4) . . ?
C8 C24 C26 111.4(4) . . ?
C25 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
C26 C24 C25 111.9(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 C14 116.2(4) . . ?
C13 C12 C21 123.2(4) . . ?
C14 C12 C21 120.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 N1 N2 166.9(3) . . . . ?
Au1 C1 N1 C13 -15.7(6) . . . . ?
I1 C2 C1 Au1 17.8(6) . . . . ?
I1 C2 C1 N1 -176.8(3) . . . . ?
N3 C2 C1 Au1 -165.1(3) . . . . ?
N3 C2 C1 N1 0.3(4) . . . . ?
N3 N2 N1 C1 0.1(4) . . . . ?
N3 N2 N1 C13 -177.5(3) . . . . ?
N3 C3 C4 C5 -179.9(4) . . . . ?
N3 C3 C4 C9 1.9(6) . . . . ?
N3 C3 C8 C7 -179.7(4) . . . . ?
N3 C3 C8 C24 -0.3(6) . . . . ?
C2 N3 N2 N1 0.1(4) . . . . ?
C2 N3 C3 C4 96.4(5) . . . . ?
C2 N3 C3 C8 -83.3(5) . . . . ?
C2 C1 N1 N2 -0.3(5) . . . . ?
C2 C1 N1 C13 177.2(4) . . . . ?
N2 N3 C2 I1 177.0(3) . . . . ?
N2 N3 C2 C1 -0.2(5) . . . . ?
N2 N3 C3 C4 -90.8(5) . . . . ?
N2 N3 C3 C8 89.5(5) . . . . ?
N2 N1 C13 C17 -97.8(5) . . . . ?
N2 N1 C13 C12 84.6(5) . . . . ?
C1 N1 C13 C17 84.7(5) . . . . ?
C1 N1 C13 C12 -92.8(5) . . . . ?
C3 N3 C2 I1 -9.8(6) . . . . ?
C3 N3 C2 C1 172.9(4) . . . . ?
C3 N3 N2 N1 -173.9(3) . . . . ?
C3 C4 C9 C10 -126.7(6) . . . . ?
C3 C4 C9 C11 108.3(6) . . . . ?
C3 C8 C24 C25 118.5(5) . . . . ?
C3 C8 C24 C26 -115.5(6) . . . . ?
N1 C13 C17 C16 -176.7(4) . . . . ?
N1 C13 C17 C18 5.1(6) . . . . ?
N1 C13 C12 C14 176.8(4) . . . . ?
N1 C13 C12 C21 -3.3(6) . . . . ?
C7 C6 C5 C4 0.3(8) . . . . ?
C7 C8 C24 C25 -62.2(6) . . . . ?
C7 C8 C24 C26 63.8(6) . . . . ?
C6 C7 C8 C3 -0.5(7) . . . . ?
C6 C7 C8 C24 -179.9(5) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C6 C5 C4 C9 178.0(5) . . . . ?
C5 C4 C9 C10 55.2(7) . . . . ?
C5 C4 C9 C11 -69.8(6) . . . . ?
C4 C3 C8 C7 0.7(6) . . . . ?
C4 C3 C8 C24 -180.0(4) . . . . ?
C8 C3 C4 C5 -0.3(7) . . . . ?
C8 C3 C4 C9 -178.4(4) . . . . ?
C8 C7 C6 C5 0.0(8) . . . . ?
C13 C17 C18 C19 106.2(5) . . . . ?
C13 C17 C18 C20 -129.8(5) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C14 C12 C13 -0.4(7) . . . . ?
C15 C14 C12 C21 179.8(5) . . . . ?
C15 C16 C17 C13 0.1(7) . . . . ?
C15 C16 C17 C18 178.4(5) . . . . ?
C16 C17 C18 C19 -71.9(6) . . . . ?
C16 C17 C18 C20 52.1(6) . . . . ?
C17 C13 C12 C14 -0.5(7) . . . . ?
C17 C13 C12 C21 179.4(4) . . . . ?
C22 C21 C12 C13 -110.8(6) . . . . ?
C22 C21 C12 C14 69.1(6) . . . . ?
C23 C21 C12 C13 125.5(5) . . . . ?
C23 C21 C12 C14 -54.6(6) . . . . ?
C12 C13 C17 C16 0.6(7) . . . . ?
C12 C13 C17 C18 -177.6(4) . . . . ?
C12 C14 C15 C16 1.1(8) . . . . ?

_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_mo_xxy1812121_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1885414'
loop_
_audit_author_name
_audit_author_address
'Xingyu Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2018-12-17 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H68 Au I2 N6, 2(F3 P0.5), 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H72 Au Cl4 F6 I2 N6 P'
_chemical_formula_weight         1542.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9962(10)
_cell_length_b                   13.0259(11)
_cell_length_c                   21.4560(17)
_cell_angle_alpha                80.363(3)
_cell_angle_beta                 78.157(3)
_cell_angle_gamma                62.129(2)
_cell_volume                     3131.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.560
_cell_measurement_theta_min      2.523
_shelx_estimated_absorpt_T_max   0.403
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    3.587
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1450 before and 0.0619 after correction. The Ratio of minimum to maximum transmission is 0.6454. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81763
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14764
_reflns_number_total             19216
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         19216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.021
_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)+(0.0258P)²+5.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C30(H30), C50(H50), C41(H41), C47(H47), C32(H32), C38(H38), C44(H44), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C25(H25), C14(H14), C15(H15), C8(H8), C26(H26), C19(H19), C7(H7),
 C13(H13), C27(H27), C21(H21), C9(H9)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C29(H29A,H29B,H29C), C52(H52A,H52B,H52C), C31(H31A,H31B,
 H31C), C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C45(H45A,
 H45B,H45C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C),
 C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C40(H40A,H40B,
 H40C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.49719(2) 0.49215(2) 0.25638(2) 0.01517(4) Uani 1 1 d . . . . .
I2 I 0.44654(2) 0.82658(2) 0.25929(2) 0.02669(6) Uani 1 1 d . . . . .
I1 I 0.55657(2) 0.15580(2) 0.25639(2) 0.03133(6) Uani 1 1 d . . . . .
P2 P 1.000000 1.000000 0.000000 0.0280(3) Uani 1 2 d S T P . .
P1 P 0.000000 0.000000 0.500000 0.0337(3) Uani 1 2 d S T P . .
Cl2 Cl 0.56614(15) 0.61932(17) 0.42782(8) 0.0834(5) Uani 1 1 d . . . . .
Cl4 Cl 1.51786(15) 0.67650(14) 0.01947(11) 0.0895(6) Uani 1 1 d . . . . .
Cl3 Cl 1.3608(2) 0.87607(19) 0.08979(10) 0.1035(7) Uani 1 1 d . . . . .
Cl1 Cl 0.50941(19) 0.7417(2) 0.54057(10) 0.1049(7) Uani 1 1 d . . . . .
N1 N 0.2664(2) 0.4781(2) 0.28650(12) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.7276(2) 0.5035(2) 0.21919(12) 0.0128(5) Uani 1 1 d . . . . .
N3 N 0.2958(2) 0.3068(2) 0.28800(13) 0.0147(5) Uani 1 1 d . . . . .
N6 N 0.7036(2) 0.6732(2) 0.21718(12) 0.0141(5) Uani 1 1 d . . . . .
N2 N 0.2099(2) 0.4130(2) 0.29554(13) 0.0149(5) Uani 1 1 d . . . . .
F5 F 1.1346(2) 0.9142(2) -0.02289(13) 0.0496(7) Uani 1 1 d . . . . .
C1 C 0.3864(2) 0.4191(3) 0.27345(15) 0.0156(6) Uani 1 1 d . . . . .
F4 F 0.9647(3) 0.8988(2) -0.00146(13) 0.0531(7) Uani 1 1 d . . . . .
F1 F -0.0054(3) 0.0202(2) 0.42506(12) 0.0518(7) Uani 1 1 d . . . . .
C3 C 0.6096(2) 0.5637(3) 0.23751(15) 0.0152(6) Uani 1 1 d . . . . .
N5 N 0.7866(2) 0.5666(2) 0.20675(12) 0.0145(5) Uani 1 1 d . . . . .
F3 F -0.0241(3) -0.1100(2) 0.50446(14) 0.0610(9) Uani 1 1 d . . . . .
F6 F 1.0175(2) 0.9612(2) 0.07286(12) 0.0508(7) Uani 1 1 d . . . . .
C2 C 0.4036(3) 0.3054(3) 0.27437(16) 0.0173(6) Uani 1 1 d . . . . .
F2 F 0.1380(2) -0.0821(3) 0.48543(14) 0.0591(8) Uani 1 1 d . . . . .
C4 C 0.5957(2) 0.6764(3) 0.23591(15) 0.0152(6) Uani 1 1 d . . . . .
C11 C 0.1966(3) 0.6031(3) 0.28942(16) 0.0163(6) Uani 1 1 d . . . . .
C23 C 0.7948(2) 0.3786(3) 0.21492(15) 0.0155(6) Uani 1 1 d . . . . .
C6 C 0.2369(3) 0.1908(3) 0.23934(17) 0.0206(7) Uani 1 1 d . . . . .
C17 C 0.7355(3) 0.7684(3) 0.20618(16) 0.0156(6) Uani 1 1 d . . . . .
C5 C 0.2657(3) 0.2111(3) 0.29344(16) 0.0166(6) Uani 1 1 d . . . . .
C20 C 0.8011(3) 0.9426(3) 0.1838(2) 0.0289(8) Uani 1 1 d . . . . .
H20 H 0.825214 1.002611 0.175912 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7611(3) 0.7998(3) 0.25765(16) 0.0193(6) Uani 1 1 d . . . . .
C25 C 0.9047(3) 0.1908(3) 0.26410(18) 0.0237(7) Uani 1 1 d . . . . .
H25 H 0.936105 0.140589 0.300132 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0674(3) 0.8373(3) 0.2937(2) 0.0281(8) Uani 1 1 d . . . . .
H14 H 0.022425 0.919264 0.295205 0.034 Uiso 1 1 calc R . . . .
C15 C 0.1062(3) 0.7689(3) 0.34858(19) 0.0270(8) Uani 1 1 d . . . . .
H15 H 0.087268 0.804133 0.387378 0.032 Uiso 1 1 calc R . . . .
C16 C 0.1729(3) 0.6485(3) 0.34751(17) 0.0218(7) Uani 1 1 d . . . . .
C8 C 0.1979(3) 0.0400(3) 0.3047(2) 0.0304(9) Uani 1 1 d . . . . .
H8 H 0.171910 -0.018310 0.308923 0.036 Uiso 1 1 calc R . . . .
C30 C 0.2954(3) 0.1761(3) 0.41009(17) 0.0264(8) Uani 1 1 d . . . . .
H30 H 0.350716 0.211342 0.394090 0.032 Uiso 1 1 calc R . . . .
C51 C 0.8239(4) 0.6998(4) 0.0519(2) 0.0419(10) Uani 1 1 d . . . . .
H51A H 0.872100 0.739946 0.032948 0.063 Uiso 1 1 calc GR . . . .
H51B H 0.805091 0.672499 0.017871 0.063 Uiso 1 1 calc GR . . . .
H51C H 0.867647 0.633037 0.080561 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.9239(3) 0.1445(3) 0.20709(19) 0.0269(8) Uani 1 1 d . . . . .
H26 H 0.969751 0.062883 0.204275 0.032 Uiso 1 1 calc R . . . .
C24 C 0.8396(3) 0.3111(3) 0.26952(16) 0.0184(6) Uani 1 1 d . . . . .
C19 C 0.7946(3) 0.8894(3) 0.24484(19) 0.0253(8) Uani 1 1 d . . . . .
H19 H 0.813111 0.914123 0.278436 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7384(3) 0.8216(3) 0.14425(16) 0.0199(7) Uani 1 1 d . . . . .
C50 C 0.7106(3) 0.7836(3) 0.08949(17) 0.0270(8) Uani 1 1 d . . . . .
H50 H 0.662166 0.741459 0.107777 0.032 Uiso 1 1 calc R . . . .
C10 C 0.2652(3) 0.1481(3) 0.35278(17) 0.0219(7) Uani 1 1 d . . . . .
C41 C 0.8204(3) 0.3611(3) 0.33204(17) 0.0252(7) Uani 1 1 d . . . . .
H41 H 0.777537 0.447891 0.325038 0.030 Uiso 1 1 calc R . . . .
C12 C 0.1578(3) 0.6685(3) 0.23321(16) 0.0199(7) Uani 1 1 d . . . . .
C7 C 0.2033(3) 0.1018(3) 0.2466(2) 0.0282(8) Uani 1 1 d . . . . .
H7 H 0.183910 0.083691 0.210899 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0932(3) 0.7882(3) 0.23672(19) 0.0252(7) Uani 1 1 d . . . . .
H13 H 0.066400 0.836988 0.199423 0.030 Uiso 1 1 calc R . . . .
C28 C 0.8102(3) 0.3346(3) 0.15701(17) 0.0213(7) Uani 1 1 d . . . . .
C27 C 0.8777(3) 0.2144(3) 0.15402(18) 0.0252(7) Uani 1 1 d . . . . .
H27 H 0.891832 0.180543 0.115299 0.030 Uiso 1 1 calc R . . . .
C47 C 0.7579(3) 0.7382(3) 0.32386(17) 0.0256(7) Uani 1 1 d . . . . .
H47 H 0.708719 0.697002 0.326110 0.031 Uiso 1 1 calc R . . . .
C21 C 0.7732(3) 0.9100(3) 0.13435(18) 0.0243(7) Uani 1 1 d . . . . .
H21 H 0.777637 0.948384 0.092854 0.029 Uiso 1 1 calc R . . . .
C32 C 0.2400(3) 0.2600(4) 0.17568(18) 0.0300(8) Uani 1 1 d . . . . .
H32 H 0.266493 0.318281 0.181095 0.036 Uiso 1 1 calc R . . . .
C38 C 0.1820(3) 0.6141(3) 0.17122(17) 0.0255(7) Uani 1 1 d . . . . .
H38 H 0.223136 0.527493 0.179982 0.031 Uiso 1 1 calc R . . . .
C29 C 0.1850(4) 0.2662(4) 0.4469(2) 0.0360(9) Uani 1 1 d . . . . .
H29A H 0.148962 0.336567 0.418454 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.206200 0.285962 0.482943 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.128928 0.233976 0.462945 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.2295(3) 0.0613(3) 0.35695(19) 0.0271(8) Uani 1 1 d . . . . .
H9 H 0.226904 0.016084 0.396353 0.033 Uiso 1 1 calc R . . . .
C44 C 0.7554(3) 0.4096(3) 0.09977(18) 0.0299(8) Uani 1 1 d . . . . .
H44 H 0.713250 0.492455 0.110685 0.036 Uiso 1 1 calc R . . . .
C35 C 0.2170(3) 0.5744(3) 0.40711(18) 0.0305(8) Uani 1 1 d . . . . .
H35 H 0.260762 0.491275 0.396570 0.037 Uiso 1 1 calc R . . . .
C52 C 0.6402(4) 0.8875(4) 0.0458(2) 0.0456(11) Uani 1 1 d . . . . .
H52A H 0.691433 0.920707 0.020912 0.068 Uiso 1 1 calc GR . . . .
H52B H 0.574849 0.946650 0.071612 0.068 Uiso 1 1 calc GR . . . .
H52C H 0.609172 0.862066 0.016689 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.3563(4) 0.0684(4) 0.4540(2) 0.0428(11) Uani 1 1 d . . . . .
H31A H 0.299976 0.038905 0.475435 0.064 Uiso 1 1 calc GR . . . .
H31B H 0.386317 0.088550 0.486016 0.064 Uiso 1 1 calc GR . . . .
H31C H 0.421824 0.008254 0.428783 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.6649(4) 0.3766(4) 0.0849(2) 0.0479(12) Uani 1 1 d . . . . .
H46A H 0.704107 0.295281 0.074466 0.072 Uiso 1 1 calc GR . . . .
H46B H 0.628136 0.427342 0.048511 0.072 Uiso 1 1 calc GR . . . .
H46C H 0.604345 0.386119 0.122315 0.072 Uiso 1 1 calc GR . . . .
C42 C 0.9358(4) 0.3301(4) 0.3539(2) 0.0413(11) Uani 1 1 d . . . . .
H42A H 0.978093 0.245502 0.362835 0.062 Uiso 1 1 calc GR . . . .
H42B H 0.920183 0.368360 0.392813 0.062 Uiso 1 1 calc GR . . . .
H42C H 0.983729 0.356563 0.320287 0.062 Uiso 1 1 calc GR . . . .
C49 C 0.8809(4) 0.6462(4) 0.3353(2) 0.0484(12) Uani 1 1 d . . . . .
H49A H 0.915969 0.594104 0.300690 0.073 Uiso 1 1 calc GR . . . .
H49B H 0.875908 0.600988 0.376175 0.073 Uiso 1 1 calc GR . . . .
H49C H 0.929949 0.684428 0.336352 0.073 Uiso 1 1 calc GR . . . .
C45 C 0.8488(5) 0.4004(4) 0.0422(2) 0.0490(12) Uani 1 1 d . . . . .
H45A H 0.907696 0.417951 0.053753 0.073 Uiso 1 1 calc GR . . . .
H45B H 0.811951 0.456066 0.007159 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.887100 0.321137 0.028454 0.073 Uiso 1 1 calc GR . . . .
C36 C 0.1165(5) 0.5846(4) 0.4605(2) 0.0519(13) Uani 1 1 d . . . . .
H36A H 0.075368 0.664267 0.473622 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.147956 0.529910 0.496997 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.061489 0.566089 0.445220 0.078 Uiso 1 1 calc GR . . . .
C39 C 0.0694(4) 0.6451(5) 0.1461(2) 0.0484(12) Uani 1 1 d . . . . .
H39A H 0.016695 0.624519 0.179564 0.073 Uiso 1 1 calc GR . . . .
H39B H 0.087696 0.601960 0.108848 0.073 Uiso 1 1 calc GR . . . .
H39C H 0.030763 0.728987 0.133794 0.073 Uiso 1 1 calc GR . . . .
C54 C 1.3958(5) 0.8093(5) 0.0175(3) 0.0621(15) Uani 1 1 d . . . . .
H54A H 1.328187 0.798767 0.011036 0.075 Uiso 1 1 calc R . . . .
H54B H 1.410687 0.860767 -0.018885 0.075 Uiso 1 1 calc R . . . .
C37 C 0.3033(5) 0.6065(5) 0.4280(3) 0.0564(14) Uani 1 1 d . . . . .
H37A H 0.365925 0.600953 0.392302 0.085 Uiso 1 1 calc GR . . . .
H37B H 0.337847 0.552813 0.464131 0.085 Uiso 1 1 calc GR . . . .
H37C H 0.261511 0.686427 0.440838 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.1192(5) 0.3274(5) 0.1552(3) 0.0664(17) Uani 1 1 d . . . . .
H34A H 0.091130 0.272722 0.148464 0.100 Uiso 1 1 calc GR . . . .
H34B H 0.123841 0.375328 0.115357 0.100 Uiso 1 1 calc GR . . . .
H34C H 0.064535 0.377706 0.188594 0.100 Uiso 1 1 calc GR . . . .
C43 C 0.7434(5) 0.3206(5) 0.3833(2) 0.0525(13) Uani 1 1 d . . . . .
H43A H 0.668926 0.342533 0.368334 0.079 Uiso 1 1 calc GR . . . .
H43B H 0.727661 0.357646 0.422633 0.079 Uiso 1 1 calc GR . . . .
H43C H 0.784355 0.235775 0.391726 0.079 Uiso 1 1 calc GR . . . .
C48 C 0.7011(5) 0.8231(5) 0.3754(2) 0.0609(15) Uani 1 1 d . . . . .
H48A H 0.750586 0.860715 0.376649 0.091 Uiso 1 1 calc GR . . . .
H48B H 0.692506 0.780969 0.416955 0.091 Uiso 1 1 calc GR . . . .
H48C H 0.623363 0.882532 0.365987 0.091 Uiso 1 1 calc GR . . . .
C40 C 0.2630(5) 0.6506(6) 0.1208(2) 0.0612(15) Uani 1 1 d . . . . .
H40A H 0.222291 0.734615 0.109180 0.092 Uiso 1 1 calc GR . . . .
H40B H 0.284301 0.608347 0.082771 0.092 Uiso 1 1 calc GR . . . .
H40C H 0.334435 0.632369 0.138047 0.092 Uiso 1 1 calc GR . . . .
C33 C 0.3294(6) 0.1826(6) 0.1247(3) 0.0772(19) Uani 1 1 d . . . . .
H33A H 0.404527 0.135284 0.140999 0.116 Uiso 1 1 calc GR . . . .
H33B H 0.340613 0.231311 0.086467 0.116 Uiso 1 1 calc GR . . . .
H33C H 0.300688 0.131328 0.113845 0.116 Uiso 1 1 calc GR . . . .
C53 C 0.4607(7) 0.7234(8) 0.4781(4) 0.116(3) Uani 1 1 d . . . . .
H53A H 0.427064 0.799096 0.452441 0.139 Uiso 1 1 calc R . . . .
H53B H 0.396175 0.701411 0.494869 0.139 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
Au01 C1 2.016(3) . ?
Au01 C3 2.018(3) . ?
I2 C4 2.054(3) . ?
I1 C2 2.052(3) . ?
P2 F5 1.598(2) 2_775 ?
P2 F5 1.598(2) . ?
P2 F4 1.591(2) . ?
P2 F4 1.591(2) 2_775 ?
P2 F6 1.589(3) 2_775 ?
P2 F6 1.589(3) . ?
P1 F1 1.596(3) . ?
P1 F1 1.596(3) 2_556 ?
P1 F3 1.587(2) 2_556 ?
P1 F3 1.587(2) . ?
P1 F2 1.595(3) . ?
P1 F2 1.595(3) 2_556 ?
Cl2 C53 1.739(8) . ?
Cl4 C54 1.717(6) . ?
Cl3 C54 1.777(6) . ?
Cl1 C53 1.689(7) . ?
N1 N2 1.328(3) . ?
N1 C1 1.368(4) . ?
N1 C11 1.452(4) . ?
N4 C3 1.361(4) . ?
N4 N5 1.329(3) . ?
N4 C23 1.451(4) . ?
N3 N2 1.320(3) . ?
N3 C2 1.363(4) . ?
N3 C5 1.452(4) . ?
N6 N5 1.322(3) . ?
N6 C4 1.361(4) . ?
N6 C17 1.452(4) . ?
C1 C2 1.387(4) . ?
C3 C4 1.387(4) . ?
C11 C16 1.385(5) . ?
C11 C12 1.392(5) . ?
C23 C24 1.393(4) . ?
C23 C28 1.393(5) . ?
C6 C5 1.390(5) . ?
C6 C7 1.394(5) . ?
C6 C32 1.509(5) . ?
C17 C18 1.388(5) . ?
C17 C22 1.394(5) . ?
C5 C10 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(5) . ?
C20 C21 1.375(5) . ?
C18 C19 1.395(5) . ?
C18 C47 1.513(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C25 C24 1.402(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C14 C13 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 C35 1.505(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.374(6) . ?
C8 C9 1.379(6) . ?
C30 H30 1.0000 . ?
C30 C10 1.510(5) . ?
C30 C29 1.527(5) . ?
C30 C31 1.519(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.522(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C24 C41 1.513(5) . ?
C19 H19 0.9500 . ?
C22 C50 1.514(5) . ?
C22 C21 1.394(4) . ?
C50 H50 1.0000 . ?
C50 C52 1.522(5) . ?
C10 C9 1.394(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.514(5) . ?
C41 C43 1.528(6) . ?
C12 C13 1.390(5) . ?
C12 C38 1.518(5) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C28 C27 1.398(5) . ?
C28 C44 1.508(5) . ?
C27 H27 0.9500 . ?
C47 H47 1.0000 . ?
C47 C49 1.524(6) . ?
C47 C48 1.518(6) . ?
C21 H21 0.9500 . ?
C32 H32 1.0000 . ?
C32 C34 1.514(6) . ?
C32 C33 1.521(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.514(5) . ?
C38 C40 1.528(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C9 H9 0.9500 . ?
C44 H44 1.0000 . ?
C44 C46 1.530(6) . ?
C44 C45 1.522(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(6) . ?
C35 C37 1.530(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 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
C1 Au01 C3 178.77(13) . . ?
F5 P2 F5 180.0(2) . 2_775 ?
F4 P2 F5 90.06(14) 2_775 2_775 ?
F4 P2 F5 89.94(14) . 2_775 ?
F4 P2 F5 89.94(14) 2_775 . ?
F4 P2 F5 90.06(14) . . ?
F4 P2 F4 180.00(5) . 2_775 ?
F6 P2 F5 88.88(14) . 2_775 ?
F6 P2 F5 91.12(14) . . ?
F6 P2 F5 88.88(14) 2_775 . ?
F6 P2 F5 91.12(14) 2_775 2_775 ?
F6 P2 F4 90.22(15) . . ?
F6 P2 F4 89.78(15) . 2_775 ?
F6 P2 F4 89.78(15) 2_775 . ?
F6 P2 F4 90.22(15) 2_775 2_775 ?
F6 P2 F6 180.0 . 2_775 ?
F1 P1 F1 180.0 . 2_556 ?
F3 P1 F1 89.83(15) . 2_556 ?
F3 P1 F1 90.17(15) . . ?
F3 P1 F1 89.82(15) 2_556 . ?
F3 P1 F1 90.17(15) 2_556 2_556 ?
F3 P1 F3 180.0(2) 2_556 . ?
F3 P1 F2 90.23(16) 2_556 . ?
F3 P1 F2 89.77(16) . . ?
F3 P1 F2 90.23(16) . 2_556 ?
F3 P1 F2 89.77(16) 2_556 2_556 ?
F2 P1 F1 89.15(15) 2_556 2_556 ?
F2 P1 F1 89.15(15) . . ?
F2 P1 F1 90.85(15) . 2_556 ?
F2 P1 F1 90.85(15) 2_556 . ?
F2 P1 F2 180.0(2) 2_556 . ?
N2 N1 C1 115.5(2) . . ?
N2 N1 C11 117.9(2) . . ?
C1 N1 C11 126.6(2) . . ?
C3 N4 C23 126.8(2) . . ?
N5 N4 C3 115.5(2) . . ?
N5 N4 C23 117.6(2) . . ?
N2 N3 C2 112.1(2) . . ?
N2 N3 C5 118.6(2) . . ?
C2 N3 C5 129.3(3) . . ?
N5 N6 C4 111.9(2) . . ?
N5 N6 C17 118.9(2) . . ?
C4 N6 C17 129.1(3) . . ?
N3 N2 N1 103.2(2) . . ?
N1 C1 Au01 125.3(2) . . ?
N1 C1 C2 101.6(2) . . ?
C2 C1 Au01 133.0(2) . . ?
N4 C3 Au01 124.3(2) . . ?
N4 C3 C4 101.8(2) . . ?
C4 C3 Au01 133.9(2) . . ?
N6 N5 N4 103.2(2) . . ?
N3 C2 I1 122.6(2) . . ?
N3 C2 C1 107.6(3) . . ?
C1 C2 I1 129.8(2) . . ?
N6 C4 I2 122.7(2) . . ?
N6 C4 C3 107.6(3) . . ?
C3 C4 I2 129.6(2) . . ?
C16 C11 N1 118.0(3) . . ?
C16 C11 C12 124.8(3) . . ?
C12 C11 N1 117.1(3) . . ?
C24 C23 N4 117.2(3) . . ?
C28 C23 N4 118.2(3) . . ?
C28 C23 C24 124.7(3) . . ?
C5 C6 C7 116.2(3) . . ?
C5 C6 C32 123.3(3) . . ?
C7 C6 C32 120.5(3) . . ?
C18 C17 N6 118.0(3) . . ?
C18 C17 C22 124.7(3) . . ?
C22 C17 N6 117.2(3) . . ?
C6 C5 N3 117.4(3) . . ?
C6 C5 C10 124.8(3) . . ?
C10 C5 N3 117.8(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.1(3) . . ?
C17 C18 C19 116.4(3) . . ?
C17 C18 C47 122.6(3) . . ?
C19 C18 C47 121.0(3) . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 116.6(3) . . ?
C11 C16 C35 123.0(3) . . ?
C15 C16 C35 120.4(3) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C10 C30 H30 107.8 . . ?
C10 C30 C29 110.3(3) . . ?
C10 C30 C31 112.5(3) . . ?
C29 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C29 110.5(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C23 C24 C25 116.1(3) . . ?
C23 C24 C41 123.5(3) . . ?
C25 C24 C41 120.4(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C22 C50 122.8(3) . . ?
C21 C22 C17 116.2(3) . . ?
C21 C22 C50 121.0(3) . . ?
C51 C50 H50 108.3 . . ?
C51 C50 C52 110.5(3) . . ?
C22 C50 C51 109.9(3) . . ?
C22 C50 H50 108.3 . . ?
C22 C50 C52 111.5(3) . . ?
C52 C50 H50 108.3 . . ?
C5 C10 C30 122.2(3) . . ?
C9 C10 C5 116.0(3) . . ?
C9 C10 C30 121.8(3) . . ?
C24 C41 H41 107.9 . . ?
C24 C41 C42 111.7(3) . . ?
C24 C41 C43 110.4(3) . . ?
C42 C41 H41 107.9 . . ?
C42 C41 C43 110.9(4) . . ?
C43 C41 H41 107.9 . . ?
C11 C12 C38 122.9(3) . . ?
C13 C12 C11 116.2(3) . . ?
C13 C12 C38 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C23 C28 C27 116.7(3) . . ?
C23 C28 C44 123.3(3) . . ?
C27 C28 C44 120.0(3) . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C18 C47 H47 107.5 . . ?
C18 C47 C49 110.7(3) . . ?
C18 C47 C48 112.0(3) . . ?
C49 C47 H47 107.5 . . ?
C48 C47 H47 107.5 . . ?
C48 C47 C49 111.5(4) . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C6 C32 H32 107.2 . . ?
C6 C32 C34 111.9(3) . . ?
C6 C32 C33 111.3(4) . . ?
C34 C32 H32 107.2 . . ?
C34 C32 C33 111.7(4) . . ?
C33 C32 H32 107.2 . . ?
C12 C38 H38 108.0 . . ?
C12 C38 C40 110.7(3) . . ?
C39 C38 C12 111.7(3) . . ?
C39 C38 H38 108.0 . . ?
C39 C38 C40 110.2(4) . . ?
C40 C38 H38 108.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C28 C44 H44 108.0 . . ?
C28 C44 C46 110.2(3) . . ?
C28 C44 C45 111.1(3) . . ?
C46 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
C45 C44 C46 111.4(4) . . ?
C16 C35 H35 107.9 . . ?
C16 C35 C36 111.7(3) . . ?
C16 C35 C37 109.8(3) . . ?
C36 C35 H35 107.9 . . ?
C36 C35 C37 111.4(4) . . ?
C37 C35 H35 107.9 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl4 C54 Cl3 110.9(3) . . ?
Cl4 C54 H54A 109.5 . . ?
Cl4 C54 H54B 109.5 . . ?
Cl3 C54 H54A 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
H54A C54 H54B 108.0 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl2 C53 H53A 108.4 . . ?
Cl2 C53 H53B 108.4 . . ?
Cl1 C53 Cl2 115.4(4) . . ?
Cl1 C53 H53A 108.4 . . ?
Cl1 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?

_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_mo_xxy20180102ircl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1857800'
loop_
_audit_author_name
_audit_author_address
'XINGYU XU, LEI CAO'
;Renmin University of China
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H34 Cl I Ir N3 O2, C H2 Cl2'
_chemical_formula_sum            'C29 H36 Cl3 I Ir N3 O2'
_chemical_formula_weight         884.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.7391(7)
_cell_length_b                   20.1341(15)
_cell_length_c                   15.7287(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.473(2)
_cell_angle_gamma                90
_cell_volume                     3344.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.550
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    5.184
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0843 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.5954. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.4442
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8208
_reflns_number_total             10222
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         10222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.042
_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)+(0.0185P)²+5.7894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C24(H24), C21(H21), C18(H18), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C13(H13), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C)
;
_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
Ir1 Ir 0.35871(2) 0.38015(2) 0.37893(2) 0.03063(4) Uani 1 1 d . . . . .
Cl3 Cl 0.22302(17) 0.59054(11) 0.64788(12) 0.1049(6) Uani 1 1 d . . . . .
I1 I 0.51294(3) 0.56253(2) 0.40780(2) 0.03871(7) Uani 1 1 d . . . . .
O1 O 0.2646(5) 0.2951(2) 0.5118(2) 0.1132(19) Uani 1 1 d . . . . .
N3 N 0.4510(2) 0.53390(12) 0.21603(14) 0.0199(5) Uani 1 1 d . . . . .
C3 C 0.4744(3) 0.60192(15) 0.19308(18) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.4130(2) 0.48937(12) 0.15455(14) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.5543(4) 0.2862(3) 0.3675(3) 0.0847(13) Uani 1 1 d . . . . .
Cl2 Cl 0.05372(16) 0.60738(7) 0.48333(10) 0.0790(4) Uani 1 1 d . . . . .
C8 C 0.3738(3) 0.64689(16) 0.18805(19) 0.0266(6) Uani 1 1 d . . . . .
Cl1 Cl 0.19733(12) 0.45783(8) 0.38552(8) 0.0675(3) Uani 1 1 d . . . . .
N1 N 0.3900(2) 0.43556(12) 0.19905(14) 0.0186(5) Uani 1 1 d . . . . .
C7 C 0.4003(4) 0.71258(18) 0.1712(2) 0.0348(8) Uani 1 1 d . . . . .
H7 H 0.335263 0.744962 0.168249 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5189(4) 0.73183(18) 0.1588(2) 0.0390(8) Uani 1 1 d . . . . .
H6 H 0.534559 0.777062 0.147113 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6151(4) 0.68578(19) 0.1632(2) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.695875 0.699789 0.153671 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5961(3) 0.61901(17) 0.1814(2) 0.0278(6) Uani 1 1 d . . . . .
C24 C 0.7016(3) 0.5694(2) 0.1855(2) 0.0374(8) Uani 1 1 d . . . . .
H24 H 0.669735 0.525541 0.202425 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8172(4) 0.5885(3) 0.2541(4) 0.0738(16) Uani 1 1 d . . . . .
H25A H 0.880299 0.552929 0.259414 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.790598 0.595187 0.309917 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.854214 0.629741 0.236747 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.7391(5) 0.5612(3) 0.0972(3) 0.0616(13) Uani 1 1 d . . . . .
H26A H 0.663645 0.551000 0.054000 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.800183 0.524748 0.099570 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.777520 0.602414 0.081374 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.2416(3) 0.62630(18) 0.1987(2) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.243320 0.577873 0.213020 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1481(4) 0.6368(2) 0.1137(3) 0.0478(10) Uani 1 1 d . . . . .
H22A H 0.177588 0.612534 0.067108 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.142494 0.684264 0.099712 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.064338 0.620301 0.119925 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.1978(4) 0.6642(3) 0.2721(3) 0.0552(12) Uani 1 1 d . . . . .
H23A H 0.194297 0.711760 0.258943 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.257613 0.656423 0.326192 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.113536 0.648573 0.278410 0.083 Uiso 1 1 calc GR . . . .
C2 C 0.4519(3) 0.50877(16) 0.29635(17) 0.0222(6) Uani 1 1 d . . . . .
C1 C 0.4104(3) 0.44367(15) 0.28713(17) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.3496(3) 0.37609(15) 0.14938(17) 0.0210(6) Uani 1 1 d . . . . .
C14 C 0.2202(3) 0.36233(16) 0.12929(19) 0.0256(6) Uani 1 1 d . . . . .
C13 C 0.1846(3) 0.30699(19) 0.0776(2) 0.0366(8) Uani 1 1 d . . . . .
H13 H 0.097470 0.295752 0.062435 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2736(4) 0.26803(19) 0.0477(2) 0.0405(9) Uani 1 1 d . . . . .
H12 H 0.247175 0.230628 0.012186 0.049 Uiso 1 1 calc R . . . .
C11 C 0.4001(4) 0.28319(18) 0.0693(2) 0.0354(8) Uani 1 1 d . . . . .
H11 H 0.460169 0.255760 0.048619 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4424(3) 0.33773(16) 0.12071(19) 0.0250(6) Uani 1 1 d . . . . .
C18 C 0.5820(3) 0.35464(19) 0.1413(2) 0.0341(8) Uani 1 1 d . . . . .
H18 H 0.594427 0.389067 0.187938 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6237(4) 0.3846(3) 0.0616(3) 0.0530(11) Uani 1 1 d . . . . .
H19A H 0.610894 0.352015 0.014505 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.713600 0.396533 0.075727 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.573450 0.424435 0.043420 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.6631(4) 0.2946(2) 0.1744(3) 0.0520(11) Uani 1 1 d . . . . .
H20A H 0.654323 0.260600 0.129126 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.635093 0.276536 0.225580 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.751997 0.308204 0.189606 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.1229(3) 0.40802(19) 0.1577(2) 0.0313(7) Uani 1 1 d . . . . .
H15 H 0.166038 0.433034 0.209736 0.038 Uiso 1 1 calc R . . . .
C17 C 0.0761(4) 0.4581(2) 0.0875(3) 0.0467(10) Uani 1 1 d . . . . .
H17A H 0.148484 0.481731 0.071801 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.019840 0.490038 0.108553 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.029632 0.435094 0.036541 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.0124(4) 0.3704(3) 0.1829(4) 0.0715(16) Uani 1 1 d . . . . .
H16A H -0.045308 0.401874 0.203342 0.107 Uiso 1 1 calc GR . . . .
H16B H 0.044229 0.338783 0.229147 0.107 Uiso 1 1 calc GR . . . .
H16C H -0.033070 0.346310 0.132571 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.1304(7) 0.5535(3) 0.5610(4) 0.0851(18) Uani 1 1 d . . . . .
H27A H 0.066017 0.525914 0.582098 0.102 Uiso 1 1 calc R . . . .
H27B H 0.184133 0.523312 0.533459 0.102 Uiso 1 1 calc R . . . .
C28 C 0.2999(5) 0.3272(2) 0.4621(2) 0.0614(14) Uani 1 1 d . . . . .
C29 C 0.4946(6) 0.3189(2) 0.3729(3) 0.0492(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.3507(14) . ?
Ir1 C1 2.079(3) . ?
Ir1 C28 1.883(4) . ?
Ir1 C29 1.926(6) . ?
Cl3 C27 1.709(5) . ?
I1 C2 2.063(3) . ?
O1 C28 1.132(5) . ?
N3 C3 1.450(4) . ?
N3 N2 1.328(3) . ?
N3 C2 1.359(3) . ?
C3 C8 1.400(5) . ?
C3 C4 1.396(4) . ?
N2 N1 1.337(3) . ?
O2 C29 0.934(6) . ?
Cl2 C27 1.727(6) . ?
C8 C7 1.388(5) . ?
C8 C21 1.517(5) . ?
N1 C1 1.372(3) . ?
N1 C9 1.452(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(5) . ?
C4 C24 1.503(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.538(6) . ?
C24 C26 1.523(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.535(5) . ?
C21 C23 1.527(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 C1 1.383(4) . ?
C9 C14 1.396(4) . ?
C9 C10 1.398(4) . ?
C14 C13 1.392(5) . ?
C14 C15 1.519(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(5) . ?
C10 C18 1.514(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.531(5) . ?
C18 C20 1.524(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.513(5) . ?
C15 C16 1.520(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 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
C1 Ir1 Cl1 85.03(9) . . ?
C28 Ir1 Cl1 90.15(19) . . ?
C28 Ir1 C1 175.2(2) . . ?
C28 Ir1 C29 91.4(2) . . ?
C29 Ir1 Cl1 178.10(14) . . ?
C29 Ir1 C1 93.42(15) . . ?
N2 N3 C3 120.1(2) . . ?
N2 N3 C2 112.0(2) . . ?
C2 N3 C3 127.6(2) . . ?
C8 C3 N3 117.3(3) . . ?
C4 C3 N3 118.3(3) . . ?
C4 C3 C8 124.3(3) . . ?
N3 N2 N1 103.1(2) . . ?
C3 C8 C21 123.0(3) . . ?
C7 C8 C3 116.4(3) . . ?
C7 C8 C21 120.6(3) . . ?
N2 N1 C1 114.9(2) . . ?
N2 N1 C9 116.9(2) . . ?
C1 N1 C9 128.2(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 116.0(3) . . ?
C3 C4 C24 123.2(3) . . ?
C5 C4 C24 120.8(3) . . ?
C4 C24 H24 107.8 . . ?
C4 C24 C25 111.7(4) . . ?
C4 C24 C26 110.8(3) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C26 C24 C25 110.7(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C21 H21 108.2 . . ?
C8 C21 C22 110.1(3) . . ?
C8 C21 C23 111.7(3) . . ?
C22 C21 H21 108.2 . . ?
C23 C21 H21 108.2 . . ?
C23 C21 C22 110.3(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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C2 I1 122.8(2) . . ?
N3 C2 C1 107.9(2) . . ?
C1 C2 I1 129.2(2) . . ?
N1 C1 Ir1 127.9(2) . . ?
N1 C1 C2 102.0(2) . . ?
C2 C1 Ir1 129.2(2) . . ?
C14 C9 N1 118.2(3) . . ?
C14 C9 C10 123.8(3) . . ?
C10 C9 N1 118.0(3) . . ?
C9 C14 C15 121.5(3) . . ?
C13 C14 C9 116.6(3) . . ?
C13 C14 C15 121.8(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.5(3) . . ?
C10 C11 H11 119.2 . . ?
C9 C10 C18 122.8(3) . . ?
C11 C10 C9 116.6(3) . . ?
C11 C10 C18 120.5(3) . . ?
C10 C18 H18 107.9 . . ?
C10 C18 C19 109.8(3) . . ?
C10 C18 C20 112.1(3) . . ?
C19 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C20 C18 C19 110.9(3) . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 H15 107.7 . . ?
C14 C15 C16 112.7(3) . . ?
C17 C15 C14 110.1(3) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 110.6(3) . . ?
C16 C15 H15 107.7 . . ?
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 . . ?
Cl3 C27 Cl2 115.1(3) . . ?
Cl3 C27 H27A 108.5 . . ?
Cl3 C27 H27B 108.5 . . ?
Cl2 C27 H27A 108.5 . . ?
Cl2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
O1 C28 Ir1 179.6(5) . . ?
O2 C29 Ir1 174.3(6) . . ?

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
I1 C2 C1 Ir1 13.7(4) . . . . ?
I1 C2 C1 N1 -176.9(2) . . . . ?
N3 C3 C8 C7 176.2(3) . . . . ?
N3 C3 C8 C21 -4.7(4) . . . . ?
N3 C3 C4 C5 -177.2(3) . . . . ?
N3 C3 C4 C24 4.3(4) . . . . ?
N3 N2 N1 C1 0.6(3) . . . . ?
N3 N2 N1 C9 -178.1(2) . . . . ?
N3 C2 C1 Ir1 -168.5(2) . . . . ?
N3 C2 C1 N1 1.0(3) . . . . ?
C3 N3 N2 N1 -174.3(2) . . . . ?
C3 N3 C2 I1 -8.8(4) . . . . ?
C3 N3 C2 C1 173.2(3) . . . . ?
C3 C8 C7 C6 1.1(5) . . . . ?
C3 C8 C21 C22 -114.6(4) . . . . ?
C3 C8 C21 C23 122.5(4) . . . . ?
C3 C4 C24 C25 -122.9(4) . . . . ?
C3 C4 C24 C26 113.2(4) . . . . ?
N2 N3 C3 C8 92.5(3) . . . . ?
N2 N3 C3 C4 -90.3(3) . . . . ?
N2 N3 C2 I1 177.31(19) . . . . ?
N2 N3 C2 C1 -0.7(3) . . . . ?
N2 N1 C1 Ir1 168.6(2) . . . . ?
N2 N1 C1 C2 -1.0(3) . . . . ?
N2 N1 C9 C14 -97.3(3) . . . . ?
N2 N1 C9 C10 79.5(3) . . . . ?
C8 C3 C4 C5 -0.3(5) . . . . ?
C8 C3 C4 C24 -178.8(3) . . . . ?
C8 C7 C6 C5 -0.3(5) . . . . ?
N1 C9 C14 C13 176.5(3) . . . . ?
N1 C9 C14 C15 0.3(4) . . . . ?
N1 C9 C10 C11 -176.5(3) . . . . ?
N1 C9 C10 C18 1.7(4) . . . . ?
C7 C8 C21 C22 64.5(4) . . . . ?
C7 C8 C21 C23 -58.5(4) . . . . ?
C7 C6 C5 C4 -0.9(5) . . . . ?
C6 C5 C4 C3 1.1(5) . . . . ?
C6 C5 C4 C24 179.7(3) . . . . ?
C5 C4 C24 C25 58.6(5) . . . . ?
C5 C4 C24 C26 -65.3(5) . . . . ?
C4 C3 C8 C7 -0.8(5) . . . . ?
C4 C3 C8 C21 178.3(3) . . . . ?
C21 C8 C7 C6 -178.0(3) . . . . ?
C2 N3 C3 C8 -80.9(4) . . . . ?
C2 N3 C3 C4 96.3(4) . . . . ?
C2 N3 N2 N1 0.0(3) . . . . ?
C1 N1 C9 C14 84.2(4) . . . . ?
C1 N1 C9 C10 -99.0(3) . . . . ?
C9 N1 C1 Ir1 -12.8(4) . . . . ?
C9 N1 C1 C2 177.5(3) . . . . ?
C9 C14 C13 C12 -0.2(5) . . . . ?
C9 C14 C15 C17 92.7(4) . . . . ?
C9 C14 C15 C16 -143.3(4) . . . . ?
C9 C10 C18 C19 -104.3(4) . . . . ?
C9 C10 C18 C20 131.9(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C14 C9 C10 C18 178.3(3) . . . . ?
C14 C13 C12 C11 0.4(6) . . . . ?
C13 C14 C15 C17 -83.3(4) . . . . ?
C13 C14 C15 C16 40.7(5) . . . . ?
C13 C12 C11 C10 -0.4(6) . . . . ?
C12 C11 C10 C9 0.2(5) . . . . ?
C12 C11 C10 C18 -178.1(3) . . . . ?
C11 C10 C18 C19 73.9(4) . . . . ?
C11 C10 C18 C20 -49.9(4) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C10 C9 C14 C15 -176.3(3) . . . . ?
C15 C14 C13 C12 176.0(3) . . . . ?

_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_mo_xxy201808233_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1868802'
loop_
_audit_author_name
_audit_author_address
'Xingyu Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2018-09-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H52 Au I N5, B F4'
_chemical_formula_sum            'C39 H52 Au B F4 I N5'
_chemical_formula_weight         1001.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2835(9)
_cell_length_b                   9.7312(10)
_cell_length_c                   12.3642(12)
_cell_angle_alpha                70.161(3)
_cell_angle_beta                 87.658(3)
_cell_angle_gamma                83.006(3)
_cell_volume                     1042.87(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.335
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    4.317
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0770 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.7865. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14683
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.820
_diffrn_ambient_temperature      149.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7394
_reflns_number_total             7394
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.342(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.093
_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)+(0.0341P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.658(6)
 0.342(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C23) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C37(H37), C27(H27), C28(H28), C22(H22), C31(H31), C34(H34)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C12(H12), C14(H14), C6(H6), C20(H20), C18(H18), C8(H8), C7(H7),
 C5(H5), C13(H13)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C30(H30A,H30B,H30C), C23(H23A,H23B,
 H23C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C33(H33A,
 H33B,H33C), C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C),
 C35(H35A,H35B,H35C)
;
_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
Au1 Au 0.05519(2) 1.02202(2) 0.32086(2) 0.01971(8) Uani 1 1 d . . . . .
I1 I 0.16855(8) 1.07846(6) -0.01031(5) 0.04439(16) Uani 1 1 d . . . . .
N2 N 0.3801(7) 0.7215(7) 0.2566(5) 0.0182(13) Uani 1 1 d . . . . .
N3 N 0.3527(8) 0.8058(7) 0.1473(6) 0.0201(14) Uani 1 1 d . . . . .
N1 N 0.2878(9) 0.7877(8) 0.3152(6) 0.0126(16) Uani 1 1 d . . . . .
N4 N -0.1969(10) 1.2352(9) 0.3512(6) 0.0215(18) Uani 1 1 d . . . . .
N5 N -0.0987(9) 1.0999(8) 0.5152(6) 0.0208(16) Uani 1 1 d . . . . .
C3 C -0.0907(11) 1.1276(11) 0.4008(8) 0.019(2) Uani 1 1 d . . . . .
C19 C 0.2630(9) 0.6067(11) 0.6730(7) 0.0348(19) Uani 1 1 d . . . . .
H19 H 0.256008 0.566318 0.754321 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3653(7) 0.7778(8) 0.5038(6) 0.0238(15) Uani 1 1 d . . . . .
C37 C 0.0002(9) 0.9812(9) 0.5962(7) 0.0280(17) Uani 1 1 d . . . . .
H37 H 0.071166 0.936333 0.551135 0.034 Uiso 1 1 calc R . . . .
C38 C 0.0826(9) 1.0387(11) 0.6719(8) 0.038(2) Uani 1 1 d . . . . .
H38A H 0.135234 1.119178 0.623566 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.151755 0.959278 0.719829 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.014148 1.074979 0.721232 0.057 Uiso 1 1 calc GR . . . .
C36 C -0.3668(11) 1.2590(12) 0.1953(9) 0.048(2) Uani 1 1 d . . . . .
H36A H -0.369685 1.152477 0.228170 0.073 Uiso 1 1 calc GR . . . .
H36B H -0.377486 1.290750 0.111620 0.073 Uiso 1 1 calc GR . . . .
H36C H -0.446153 1.309351 0.227386 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.4582(10) 0.6095(11) -0.0571(7) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.425845 0.537684 -0.083783 0.049 Uiso 1 1 calc R . . . .
C30 C 0.1153(12) 0.6815(14) -0.0210(12) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.122394 0.786839 -0.040325 0.092 Uiso 1 1 calc GR . . . .
H30B H 0.019070 0.659621 0.010875 0.092 Uiso 1 1 calc GR . . . .
H30C H 0.130071 0.654707 -0.090589 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.442(2) 1.0168(18) 0.4987(14) 0.085(4) Uani 1 1 d . U . . .
H23A H 0.348600 1.075543 0.470823 0.128 Uiso 1 1 calc GR . . . .
H23B H 0.520153 1.079385 0.474376 0.128 Uiso 1 1 calc GR . . . .
H23C H 0.439657 0.975505 0.582856 0.128 Uiso 1 1 calc GR . . . .
C39 C -0.0955(10) 0.8590(9) 0.6737(8) 0.038(2) Uani 1 1 d . . . . .
H39A H -0.170885 0.904115 0.712999 0.057 Uiso 1 1 calc GR . . . .
H39B H -0.033477 0.782142 0.730904 0.057 Uiso 1 1 calc GR . . . .
H39C H -0.141172 0.815455 0.624938 0.057 Uiso 1 1 calc GR . . . .
C26 C -0.0635(13) 0.5909(15) 0.4385(11) 0.060(3) Uani 1 1 d . U . . .
H26A H -0.120547 0.552735 0.392376 0.089 Uiso 1 1 calc GR . . . .
H26B H -0.092711 0.696604 0.419887 0.089 Uiso 1 1 calc GR . . . .
H26C H -0.080726 0.540104 0.520373 0.089 Uiso 1 1 calc GR . . . .
C25 C 0.1474(14) 0.4107(13) 0.4193(12) 0.062(3) Uani 1 1 d . U . . .
H25A H 0.137281 0.344861 0.498537 0.093 Uiso 1 1 calc GR . . . .
H25B H 0.249469 0.403242 0.396039 0.093 Uiso 1 1 calc GR . . . .
H25C H 0.088377 0.382386 0.368076 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.6595(17) 1.0646(17) -0.0374(13) 0.082(3) Uani 1 1 d . U . . .
H33A H 0.742003 1.033731 -0.079123 0.123 Uiso 1 1 calc GR . . . .
H33B H 0.686371 1.138791 -0.006956 0.123 Uiso 1 1 calc GR . . . .
H33C H 0.576768 1.106553 -0.089701 0.123 Uiso 1 1 calc GR . . . .
C29 C 0.2389(13) 0.4319(13) 0.0936(14) 0.068(4) Uani 1 1 d . . . . .
H29A H 0.292454 0.404967 0.032455 0.101 Uiso 1 1 calc GR . . . .
H29B H 0.140328 0.403883 0.098292 0.101 Uiso 1 1 calc GR . . . .
H29C H 0.288641 0.380427 0.167200 0.101 Uiso 1 1 calc GR . . . .
C24 C 0.6193(16) 0.8257(17) 0.4636(14) 0.077(4) Uani 1 1 d . U . . .
H24A H 0.643383 0.783179 0.545586 0.116 Uiso 1 1 calc GR . . . .
H24B H 0.683421 0.900907 0.425431 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.632351 0.748211 0.428913 0.116 Uiso 1 1 calc GR . . . .
C27 C 0.0975(8) 0.5650(10) 0.4120(7) 0.0326(15) Uani 1 1 d . U . . .
H27 H 0.111707 0.627962 0.330379 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4325(9) 0.7599(9) 0.0586(7) 0.0267(16) Uani 1 1 d . . . . .
C14 C 0.6365(10) 0.7712(12) -0.0629(7) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.724727 0.809351 -0.093041 0.051 Uiso 1 1 calc R . . . .
C6 C -0.4393(10) 1.4059(11) 0.5275(9) 0.043(2) Uani 1 1 d . . . . .
H6 H -0.518674 1.478103 0.525899 0.051 Uiso 1 1 calc R . . . .
C28 C 0.2316(11) 0.5933(11) 0.0678(8) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.206274 0.613240 0.140870 0.050 Uiso 1 1 calc R . . . .
C20 C 0.1817(8) 0.5584(9) 0.6045(6) 0.0281(16) Uani 1 1 d . . . . .
H20 H 0.120768 0.483566 0.639362 0.034 Uiso 1 1 calc R . . . .
C21 C 0.1882(7) 0.6182(8) 0.4852(6) 0.0211(14) Uani 1 1 d . . . . .
C32 C 0.7486(18) 0.8644(18) 0.1412(14) 0.082(4) Uani 1 1 d . U . . .
H32A H 0.724349 0.774027 0.200676 0.123 Uiso 1 1 calc GR . . . .
H32B H 0.772461 0.933976 0.177605 0.123 Uiso 1 1 calc GR . . . .
H32C H 0.832246 0.841221 0.096947 0.123 Uiso 1 1 calc GR . . . .
C18 C 0.3548(8) 0.7138(10) 0.6234(6) 0.0296(16) Uani 1 1 d . . . . .
H18 H 0.411491 0.744276 0.671561 0.036 Uiso 1 1 calc R . . . .
C8 C -0.2584(10) 1.2133(12) 0.6419(8) 0.036(2) Uani 1 1 d . . . . .
H8 H -0.214484 1.156288 0.713730 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4664(9) 0.8936(11) 0.4497(8) 0.038(2) Uani 1 1 d . U . . .
H22 H 0.444573 0.936114 0.365491 0.046 Uiso 1 1 calc R . . . .
C31 C 0.6185(11) 0.9333(13) 0.0608(10) 0.053(2) Uani 1 1 d . U . . .
H31 H 0.539612 0.969145 0.105516 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3752(9) 0.6549(9) 0.0248(6) 0.0303(17) Uani 1 1 d . . . . .
C7 C -0.3737(12) 1.3181(12) 0.6343(9) 0.046(2) Uani 1 1 d . . . . .
H7 H -0.411104 1.332641 0.702786 0.056 Uiso 1 1 calc R . . . .
C35 C -0.2043(12) 1.4556(10) 0.1760(8) 0.045(2) Uani 1 1 d . . . . .
H35A H -0.285576 1.511801 0.201086 0.068 Uiso 1 1 calc GR . . . .
H35B H -0.204015 1.485994 0.091844 0.068 Uiso 1 1 calc GR . . . .
H35C H -0.112842 1.474126 0.202377 0.068 Uiso 1 1 calc GR . . . .
C34 C -0.2202(11) 1.2975(11) 0.2250(8) 0.027(2) Uani 1 1 d . . . . .
H34 H -0.142799 1.245710 0.189352 0.032 Uiso 1 1 calc R . . . .
C4 C -0.2722(9) 1.2816(9) 0.4338(8) 0.0202(16) Uani 1 1 d . . . . .
C9 C -0.2086(9) 1.1939(10) 0.5402(8) 0.0261(17) Uani 1 1 d . . . . .
C15 C 0.5601(9) 0.8214(9) 0.0181(6) 0.0322(17) Uani 1 1 d . . . . .
C5 C -0.3891(9) 1.3878(9) 0.4263(8) 0.0318(17) Uani 1 1 d . . . . .
H5 H -0.432704 1.445414 0.354493 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5867(11) 0.6675(11) -0.1000(7) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.640718 0.635142 -0.155595 0.053 Uiso 1 1 calc R . . . .
C16 C 0.2825(9) 0.7255(10) 0.4395(7) 0.017(2) Uani 1 1 d . . . . .
C1 C 0.2023(13) 0.9102(11) 0.2490(8) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.2479(11) 0.9186(10) 0.1396(7) 0.025(2) Uani 1 1 d . . . . .
F4 F -0.0236(11) 1.2888(9) -0.1908(6) 0.090(3) Uani 1 1 d . . . . .
F1 F 0.0037(15) 1.4728(16) -0.1341(13) 0.142(4) Uani 1 1 d . U . . .
F2 F -0.1641(12) 1.5056(10) -0.2492(8) 0.100(3) Uani 1 1 d . . . . .
F3 F -0.1595(14) 1.3497(14) -0.0551(11) 0.116(4) Uani 1 1 d . U . . .
B1 B -0.0924(11) 1.3994(11) -0.1555(9) 0.030(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C3 2.027(10) . ?
Au1 C1 2.008(11) . ?
I1 C2 2.067(8) . ?
N2 N3 1.337(9) . ?
N2 N1 1.343(10) . ?
N3 C10 1.462(10) . ?
N3 C2 1.355(12) . ?
N1 C16 1.450(11) . ?
N1 C1 1.372(13) . ?
N4 C3 1.344(13) . ?
N4 C34 1.484(11) . ?
N4 C4 1.383(12) . ?
N5 C3 1.348(12) . ?
N5 C37 1.488(11) . ?
N5 C9 1.382(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(12) . ?
C19 C18 1.388(12) . ?
C17 C18 1.401(11) . ?
C17 C22 1.514(10) . ?
C17 C16 1.379(12) . ?
C37 H37 1.0000 . ?
C37 C38 1.514(12) . ?
C37 C39 1.593(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.544(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.404(11) . ?
C12 C13 1.391(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.530(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.507(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.527(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.490(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.510(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.486(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.482(18) . ?
C27 H27 1.0000 . ?
C27 C21 1.512(10) . ?
C10 C11 1.394(12) . ?
C10 C15 1.390(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(12) . ?
C14 C13 1.375(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(15) . ?
C6 C5 1.377(13) . ?
C28 H28 1.0000 . ?
C28 C11 1.530(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(10) . ?
C21 C16 1.398(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.53(2) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.368(14) . ?
C8 C9 1.387(13) . ?
C22 H22 1.0000 . ?
C31 H31 1.0000 . ?
C31 C15 1.521(13) . ?
C7 H7 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.473(14) . ?
C34 H34 1.0000 . ?
C4 C9 1.410(12) . ?
C4 C5 1.387(12) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C1 C2 1.379(13) . ?
F4 B1 1.373(12) . ?
F1 B1 1.295(16) . ?
F2 B1 1.391(14) . ?
F3 B1 1.329(15) . ?

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 C3 177.3(5) . . ?
N3 N2 N1 102.6(6) . . ?
N2 N3 C10 116.9(7) . . ?
N2 N3 C2 111.7(7) . . ?
C2 N3 C10 131.3(7) . . ?
N2 N1 C16 119.4(7) . . ?
N2 N1 C1 115.3(7) . . ?
C1 N1 C16 125.2(8) . . ?
C3 N4 C34 123.2(8) . . ?
C3 N4 C4 110.1(8) . . ?
C4 N4 C34 126.7(8) . . ?
C3 N5 C37 121.3(7) . . ?
C3 N5 C9 110.2(7) . . ?
C9 N5 C37 128.4(7) . . ?
N4 C3 Au1 127.0(7) . . ?
N4 C3 N5 107.6(8) . . ?
N5 C3 Au1 125.3(7) . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C18 C19 H19 119.8 . . ?
C18 C17 C22 121.3(7) . . ?
C16 C17 C18 116.1(7) . . ?
C16 C17 C22 122.6(7) . . ?
N5 C37 H37 109.1 . . ?
N5 C37 C38 111.8(7) . . ?
N5 C37 C39 107.9(7) . . ?
C38 C37 H37 109.1 . . ?
C38 C37 C39 109.9(7) . . ?
C39 C37 H37 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.3(9) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C26 C27 H27 106.6 . . ?
C25 C27 C26 113.7(8) . . ?
C25 C27 H27 106.6 . . ?
C25 C27 C21 112.3(8) . . ?
C21 C27 C26 110.5(8) . . ?
C21 C27 H27 106.6 . . ?
C11 C10 N3 116.6(7) . . ?
C15 C10 N3 117.3(7) . . ?
C15 C10 C11 126.0(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(8) . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C11 107.2(8) . . ?
C29 C28 C30 113.3(9) . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C11 113.5(9) . . ?
C11 C28 H28 107.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(7) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C27 119.9(6) . . ?
C20 C21 C16 116.7(7) . . ?
C16 C21 C27 123.4(7) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.1(10) . . ?
C9 C8 H8 121.5 . . ?
C17 C22 H22 107.9 . . ?
C23 C22 C17 111.1(9) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 C17 110.2(9) . . ?
C24 C22 C23 111.6(11) . . ?
C24 C22 H22 107.9 . . ?
C33 C31 C32 109.8(11) . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C15 111.8(10) . . ?
C32 C31 H31 107.8 . . ?
C15 C31 C32 111.7(10) . . ?
C15 C31 H31 107.8 . . ?
C12 C11 C28 120.4(8) . . ?
C10 C11 C12 114.8(8) . . ?
C10 C11 C28 124.8(7) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(9) . . ?
C8 C7 H7 118.9 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
N4 C34 C36 109.4(9) . . ?
N4 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C35 C34 N4 113.5(8) . . ?
C35 C34 C36 113.3(8) . . ?
C35 C34 H34 106.7 . . ?
N4 C4 C9 106.2(8) . . ?
N4 C4 C5 132.0(9) . . ?
C5 C4 C9 121.8(8) . . ?
N5 C9 C8 133.1(9) . . ?
N5 C9 C4 105.9(7) . . ?
C8 C9 C4 121.0(9) . . ?
C10 C15 C14 116.0(8) . . ?
C10 C15 C31 123.4(7) . . ?
C14 C15 C31 120.6(8) . . ?
C6 C5 C4 117.1(8) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C17 C16 N1 118.9(8) . . ?
C17 C16 C21 124.8(7) . . ?
C21 C16 N1 116.2(8) . . ?
N1 C1 Au1 121.2(7) . . ?
N1 C1 C2 101.6(9) . . ?
C2 C1 Au1 137.2(8) . . ?
N3 C2 I1 126.2(7) . . ?
N3 C2 C1 108.8(8) . . ?
C1 C2 I1 125.1(8) . . ?
F4 B1 F2 108.7(9) . . ?
F1 B1 F4 109.3(11) . . ?
F1 B1 F2 101.0(10) . . ?
F1 B1 F3 102.9(11) . . ?
F3 B1 F4 113.0(10) . . ?
F3 B1 F2 120.6(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.658(6)
2 0.342(6)

####################################################################### 
# 
# 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_mo_xxy2018071301_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1897694'
loop_
_audit_author_name
_audit_author_address
'Xingyu Xu' 'Renmin University of China'
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 Au I N3'
_chemical_formula_sum            'C34 H39 Au I N3'
_chemical_formula_weight         813.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1451(8)
_cell_length_b                   29.925(2)
_cell_length_c                   9.0001(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.232(3)
_cell_angle_gamma                90
_cell_volume                     3268.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    5.471
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.6493. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4841
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6422
_reflns_number_total             7512
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.042
_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)+(0.0115P)²+1.4560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C23(H23), C29(H29), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C7(H7), C13(H13), C22(H22), C8(H8), C9(H9), C18(H18),
 C21(H21), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29333(2) 0.49442(2) 0.79950(2) 0.01771(4) Uani 1 1 d . . . . .
I1 I 0.55415(2) 0.57695(2) 0.93769(2) 0.02074(5) Uani 1 1 d . . . . .
N1 N 0.27689(17) 0.58301(7) 0.6457(2) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.40487(17) 0.62516(7) 0.7148(2) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.31581(17) 0.62411(8) 0.6247(2) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.2453(2) 0.43298(10) 0.8433(3) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.3363(2) 0.55727(9) 0.7454(3) 0.0167(6) Uani 1 1 d . . . . .
C2 C 0.4209(2) 0.58599(9) 0.7893(3) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.1748(2) 0.57104(9) 0.5662(3) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.4701(2) 0.66551(9) 0.7251(3) 0.0179(6) Uani 1 1 d . . . . .
C16 C 0.0779(2) 0.57678(10) 0.6419(3) 0.0251(7) Uani 1 1 d . . . . .
C4 C 0.2109(2) 0.39544(10) 0.8606(3) 0.0225(7) Uani 1 1 d . . . . .
C12 C 0.1802(3) 0.55589(10) 0.4206(3) 0.0281(7) Uani 1 1 d . . . . .
C17 C 0.1650(2) 0.35108(10) 0.8745(3) 0.0245(7) Uani 1 1 d . . . . .
C14 C -0.0178(3) 0.54988(11) 0.4204(4) 0.0410(10) Uani 1 1 d . . . . .
H14 H -0.085293 0.542227 0.369656 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4353(2) 0.69925(10) 0.8189(3) 0.0243(7) Uani 1 1 d . . . . .
C6 C 0.5654(2) 0.66705(9) 0.6423(3) 0.0205(6) Uani 1 1 d . . . . .
C15 C -0.0193(2) 0.56522(11) 0.5635(4) 0.0360(8) Uani 1 1 d . . . . .
H15 H -0.087678 0.568054 0.610355 0.043 Uiso 1 1 calc R . . . .
C32 C 0.3318(3) 0.69513(11) 0.9083(4) 0.0311(8) Uani 1 1 d . . . . .
H32 H 0.288280 0.669368 0.866492 0.037 Uiso 1 1 calc R . . . .
C23 C 0.5963(2) 0.62935(10) 0.5396(3) 0.0231(7) Uani 1 1 d . . . . .
H23 H 0.564604 0.601227 0.580033 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6280(2) 0.70592(10) 0.6587(4) 0.0295(7) Uani 1 1 d . . . . .
H7 H 0.693208 0.709028 0.604605 0.035 Uiso 1 1 calc R . . . .
C13 C 0.0786(3) 0.54536(11) 0.3492(4) 0.0382(9) Uani 1 1 d . . . . .
H13 H 0.077083 0.534913 0.249445 0.046 Uiso 1 1 calc R . . . .
C29 C 0.0750(3) 0.59513(11) 0.7981(4) 0.0330(8) Uani 1 1 d . . . . .
H29 H 0.152704 0.596139 0.838984 0.040 Uiso 1 1 calc R . . . .
C25 C 0.5452(3) 0.63605(11) 0.3836(4) 0.0343(8) Uani 1 1 d . . . . .
H25A H 0.465693 0.640742 0.389685 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.558695 0.609496 0.323174 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.578556 0.662210 0.337639 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.2047(2) 0.32135(10) 0.9830(4) 0.0297(7) Uani 1 1 d . . . . .
H22 H 0.264733 0.329781 1.047878 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5975(3) 0.73973(11) 0.7511(4) 0.0357(8) Uani 1 1 d . . . . .
H8 H 0.642072 0.765737 0.760151 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7209(3) 0.62268(13) 0.5345(4) 0.0465(10) Uani 1 1 d . . . . .
H24A H 0.753940 0.648420 0.485782 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.736362 0.595453 0.478516 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.752362 0.619880 0.636059 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.5034(3) 0.73677(11) 0.8310(4) 0.0329(8) Uani 1 1 d . . . . .
H9 H 0.484595 0.760533 0.895279 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0769(3) 0.33775(11) 0.7803(4) 0.0367(8) Uani 1 1 d . . . . .
H18 H 0.048407 0.357498 0.705631 0.044 Uiso 1 1 calc R . . . .
C21 C 0.1572(3) 0.27963(11) 0.9967(4) 0.0394(9) Uani 1 1 d . . . . .
H21 H 0.184897 0.259612 1.071104 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2883(3) 0.54961(14) 0.3455(4) 0.0462(10) Uani 1 1 d . . . . .
H26 H 0.342346 0.571150 0.392096 0.055 Uiso 1 1 calc R . . . .
C30 C 0.0317(3) 0.64282(13) 0.7959(5) 0.0561(11) Uani 1 1 d . . . . .
H30A H 0.076755 0.661204 0.731732 0.084 Uiso 1 1 calc GR . . . .
H30B H 0.035254 0.654972 0.897052 0.084 Uiso 1 1 calc GR . . . .
H30C H -0.044942 0.643007 0.757409 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.0708(3) 0.26686(12) 0.9042(5) 0.0456(10) Uani 1 1 d . . . . .
H20 H 0.038295 0.238223 0.914961 0.055 Uiso 1 1 calc R . . . .
C33 C 0.3594(3) 0.68484(15) 1.0689(4) 0.0607(12) Uani 1 1 d . . . . .
H33A H 0.405078 0.657858 1.075662 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.291248 0.679938 1.121341 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.399901 0.709998 1.114303 0.091 Uiso 1 1 calc GR . . . .
C19 C 0.0312(3) 0.29556(13) 0.7960(4) 0.0472(10) Uani 1 1 d . . . . .
H19 H -0.028138 0.286476 0.731113 0.057 Uiso 1 1 calc R . . . .
C31 C 0.0097(3) 0.56514(14) 0.9010(4) 0.0558(11) Uani 1 1 d . . . . .
H31A H -0.066944 0.563186 0.863500 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.012018 0.577860 1.001442 0.084 Uiso 1 1 calc GR . . . .
H31C H 0.042423 0.535194 0.903985 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.3338(4) 0.50241(16) 0.3730(6) 0.0748(15) Uani 1 1 d . . . . .
H27A H 0.337864 0.496332 0.480066 0.112 Uiso 1 1 calc GR . . . .
H27B H 0.407660 0.500172 0.333411 0.112 Uiso 1 1 calc GR . . . .
H27C H 0.285027 0.480546 0.323061 0.112 Uiso 1 1 calc GR . . . .
C34 C 0.2596(4) 0.73634(15) 0.8936(6) 0.0729(14) Uani 1 1 d . . . . .
H34A H 0.299303 0.762146 0.936134 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.191801 0.731571 0.946928 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.241179 0.741943 0.788294 0.109 Uiso 1 1 calc GR . . . .
C28 C 0.2803(4) 0.55965(19) 0.1800(5) 0.0945(19) Uani 1 1 d . . . . .
H28A H 0.229945 0.538294 0.130370 0.142 Uiso 1 1 calc GR . . . .
H28B H 0.353427 0.557054 0.138523 0.142 Uiso 1 1 calc GR . . . .
H28C H 0.252289 0.590067 0.164353 0.142 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
Au1 C3 1.974(3) . ?
Au1 C1 2.016(3) . ?
I1 C2 2.075(3) . ?
N1 N2 1.334(3) . ?
N1 C1 1.367(3) . ?
N1 C11 1.452(3) . ?
N3 N2 1.327(3) . ?
N3 C2 1.361(3) . ?
N3 C5 1.445(3) . ?
C3 C4 1.211(4) . ?
C1 C2 1.385(4) . ?
C11 C16 1.393(4) . ?
C11 C12 1.391(4) . ?
C5 C10 1.392(4) . ?
C5 C6 1.402(4) . ?
C16 C15 1.395(4) . ?
C16 C29 1.510(4) . ?
C4 C17 1.447(4) . ?
C12 C13 1.404(4) . ?
C12 C26 1.512(5) . ?
C17 C22 1.393(4) . ?
C17 C18 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(5) . ?
C14 C13 1.364(5) . ?
C10 C32 1.523(4) . ?
C10 C9 1.396(4) . ?
C6 C23 1.515(4) . ?
C6 C7 1.394(4) . ?
C15 H15 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.503(5) . ?
C32 C34 1.516(5) . ?
C23 H23 1.0000 . ?
C23 C25 1.526(4) . ?
C23 C24 1.529(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(5) . ?
C13 H13 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.521(5) . ?
C29 C31 1.533(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.368(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.533(6) . ?
C26 C28 1.519(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.371(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C3 Au1 C1 176.87(11) . . ?
N2 N1 C1 115.6(2) . . ?
N2 N1 C11 117.3(2) . . ?
C1 N1 C11 127.1(2) . . ?
N2 N3 C2 112.2(2) . . ?
N2 N3 C5 119.4(2) . . ?
C2 N3 C5 128.3(2) . . ?
N3 N2 N1 102.7(2) . . ?
C4 C3 Au1 175.2(2) . . ?
N1 C1 Au1 123.31(19) . . ?
N1 C1 C2 101.8(2) . . ?
C2 C1 Au1 134.9(2) . . ?
N3 C2 I1 121.50(19) . . ?
N3 C2 C1 107.7(2) . . ?
C1 C2 I1 130.8(2) . . ?
C16 C11 N1 116.7(2) . . ?
C12 C11 N1 118.3(2) . . ?
C12 C11 C16 124.9(3) . . ?
C10 C5 N3 117.8(2) . . ?
C10 C5 C6 125.1(3) . . ?
C6 C5 N3 117.1(2) . . ?
C11 C16 C15 115.9(3) . . ?
C11 C16 C29 123.4(3) . . ?
C15 C16 C29 120.7(3) . . ?
C3 C4 C17 176.7(3) . . ?
C11 C12 C13 115.6(3) . . ?
C11 C12 C26 122.3(3) . . ?
C13 C12 C26 122.0(3) . . ?
C22 C17 C4 121.5(3) . . ?
C22 C17 C18 118.6(3) . . ?
C18 C17 C4 119.8(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(3) . . ?
C5 C10 C32 122.5(3) . . ?
C5 C10 C9 116.0(3) . . ?
C9 C10 C32 121.5(3) . . ?
C5 C6 C23 122.0(3) . . ?
C7 C6 C5 115.4(3) . . ?
C7 C6 C23 122.6(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C32 H32 107.4 . . ?
C33 C32 C10 111.5(3) . . ?
C33 C32 H32 107.4 . . ?
C33 C32 C34 110.9(3) . . ?
C34 C32 C10 112.0(3) . . ?
C34 C32 H32 107.4 . . ?
C6 C23 H23 107.3 . . ?
C6 C23 C25 111.2(2) . . ?
C6 C23 C24 112.6(3) . . ?
C25 C23 H23 107.3 . . ?
C25 C23 C24 110.9(3) . . ?
C24 C23 H23 107.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C16 C29 H29 107.3 . . ?
C16 C29 C30 110.5(3) . . ?
C16 C29 C31 112.4(3) . . ?
C30 C29 H29 107.3 . . ?
C30 C29 C31 111.7(3) . . ?
C31 C29 H29 107.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
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 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C12 C26 H26 107.4 . . ?
C12 C26 C27 110.9(3) . . ?
C12 C26 C28 112.9(4) . . ?
C27 C26 H26 107.4 . . ?
C28 C26 H26 107.4 . . ?
C28 C26 C27 110.4(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
