# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1825949'

_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_publcif_datablock.id            {16552641-2144-4e5a-bc32-a57b9d4373e3}

# publcif _publ_body_element loop start

# publcif _publ_body_element loop end
_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 B Cl2 F2 N2 O2'
_chemical_formula_sum            'C17 H11 B Cl2 F2 N2 O2'
_chemical_formula_weight         394.99
_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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8312(3)
_cell_length_b                   10.3013(5)
_cell_length_c                   10.4618(4)
_cell_angle_alpha                96.577(2)
_cell_angle_beta                 101.739(2)
_cell_angle_gamma                97.026(2)
_cell_volume                     811.63(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0603 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.9179.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3256
_reflns_number_total             3731
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.046
_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)+(0.0340P)²+0.9396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.063
;
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 1.46037(6) 0.21096(5) 0.41254(4) 0.02514(12) Uani 1 1 d . . . . .
Cl2 Cl 1.16042(6) -0.20497(4) 0.70665(5) 0.02637(12) Uani 1 1 d . . . . .
F1 F 1.22513(14) -0.01581(10) 0.50164(10) 0.0234(2) Uani 1 1 d . . . . .
F2 F 1.42395(13) 0.07451(10) 0.69207(10) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.68028(16) 0.74226(12) 0.95425(12) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.43264(16) 0.59564(13) 0.87819(14) 0.0271(3) Uani 1 1 d . . . . .
N1 N 1.24188(18) 0.21789(14) 0.57784(13) 0.0159(3) Uani 1 1 d . . . . .
N2 N 1.11551(18) 0.04681(14) 0.69639(14) 0.0161(3) Uani 1 1 d . . . . .
C1 C 1.3229(2) 0.28211(17) 0.49639(16) 0.0182(3) Uani 1 1 d . . . . .
C2 C 1.2813(2) 0.41051(18) 0.49386(17) 0.0195(3) Uani 1 1 d . . . . .
H2 H 1.322621 0.474383 0.444168 0.023 Uiso 1 1 calc R . . . .
C3 C 1.1685(2) 0.42529(17) 0.57800(16) 0.0177(3) Uani 1 1 d . . . . .
H3 H 1.117317 0.502146 0.597406 0.021 Uiso 1 1 calc R . . . .
C4 C 1.1425(2) 0.30574(16) 0.63026(16) 0.0153(3) Uani 1 1 d . . . . .
C5 C 1.0314(2) 0.26639(16) 0.71258(15) 0.0148(3) Uani 1 1 d . . . . .
C6 C 1.0190(2) 0.13848(16) 0.74561(16) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.9158(2) 0.07611(17) 0.82376(17) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.838656 0.115854 0.870177 0.023 Uiso 1 1 calc R . . . .
C8 C 0.9473(2) -0.05291(18) 0.82043(18) 0.0223(4) Uani 1 1 d . . . . .
H8 H 0.896002 -0.119217 0.863074 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0700(2) -0.06625(17) 0.74160(18) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.9206(2) 0.35988(16) 0.76083(15) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.9957(2) 0.48712(16) 0.82390(16) 0.0157(3) Uani 1 1 d . . . . .
H11 H 1.118914 0.514715 0.836114 0.019 Uiso 1 1 calc R . . . .
C12 C 0.8905(2) 0.57304(16) 0.86861(16) 0.0159(3) Uani 1 1 d . . . . .
H12 H 0.942150 0.659319 0.911674 0.019 Uiso 1 1 calc R . . . .
C13 C 0.7089(2) 0.53354(16) 0.85074(16) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.6341(2) 0.40676(16) 0.78796(16) 0.0170(3) Uani 1 1 d . . . . .
H14 H 0.510837 0.379539 0.775847 0.020 Uiso 1 1 calc R . . . .
C15 C 0.7382(2) 0.31994(16) 0.74298(16) 0.0169(3) Uani 1 1 d . . . . .
H15 H 0.686330 0.233626 0.700197 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5905(2) 0.62393(17) 0.89488(16) 0.0177(3) Uani 1 1 d . . . . .
C17 C 0.5743(3) 0.83974(19) 0.9916(2) 0.0270(4) Uani 1 1 d . . . . .
H17A H 0.498176 0.860471 0.912265 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.651765 0.920244 1.038736 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.501235 0.804487 1.049102 0.040 Uiso 1 1 calc GR . . . .
B B 1.2581(2) 0.07529(18) 0.61359(19) 0.0166(4) 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
Cl1 C1 1.7019(17) . ?
Cl2 C9 1.7062(18) . ?
F1 B 1.373(2) . ?
F2 B 1.390(2) . ?
O1 C16 1.344(2) . ?
O1 C17 1.448(2) . ?
O2 C16 1.207(2) . ?
N1 C1 1.346(2) . ?
N1 C4 1.399(2) . ?
N1 B 1.570(2) . ?
N2 C6 1.396(2) . ?
N2 C9 1.342(2) . ?
N2 B 1.567(2) . ?
C1 C2 1.402(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(2) . ?
C4 C5 1.401(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.485(2) . ?
C6 C7 1.413(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.405(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(2) . ?
C13 C14 1.393(2) . ?
C13 C16 1.492(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C16 O1 C17 115.70(14) . . ?
C1 N1 C4 106.29(14) . . ?
C1 N1 B 128.09(14) . . ?
C4 N1 B 125.59(13) . . ?
C6 N2 B 126.08(14) . . ?
C9 N2 C6 106.29(14) . . ?
C9 N2 B 127.49(14) . . ?
N1 C1 Cl1 121.88(13) . . ?
N1 C1 C2 111.54(15) . . ?
C2 C1 Cl1 126.57(13) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 C1 106.09(15) . . ?
C3 C2 H2 127.0 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.77(15) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C3 108.31(14) . . ?
N1 C4 C5 121.02(15) . . ?
C5 C4 C3 130.52(15) . . ?
C4 C5 C10 119.62(14) . . ?
C6 C5 C4 120.57(15) . . ?
C6 C5 C10 119.77(14) . . ?
N2 C6 C5 120.85(14) . . ?
N2 C6 C7 108.28(14) . . ?
C5 C6 C7 130.84(16) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.59(15) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 127.0 . . ?
C7 C8 C9 106.00(15) . . ?
C9 C8 H8 127.0 . . ?
N2 C9 Cl2 121.94(14) . . ?
N2 C9 C8 111.83(15) . . ?
C8 C9 Cl2 126.21(14) . . ?
C11 C10 C5 120.80(14) . . ?
C11 C10 C15 119.60(15) . . ?
C15 C10 C5 119.60(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.06(15) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.42(15) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 122.11(15) . . ?
C14 C13 C12 119.53(15) . . ?
C14 C13 C16 118.35(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.50(15) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.88(15) . . ?
C14 C15 H15 120.1 . . ?
O1 C16 C13 111.92(14) . . ?
O2 C16 O1 123.60(16) . . ?
O2 C16 C13 124.48(16) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 B F2 111.55(14) . . ?
F1 B N1 110.90(14) . . ?
F1 B N2 110.55(14) . . ?
F2 B N1 109.71(13) . . ?
F2 B N2 108.90(14) . . ?
N2 B N1 105.02(13) . . ?

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
Cl1 C1 C2 C3 -178.93(13) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
N1 C4 C5 C6 0.8(2) . . . . ?
N1 C4 C5 C10 -176.80(14) . . . . ?
N2 C6 C7 C8 -0.87(19) . . . . ?
C1 N1 C4 C3 -0.55(18) . . . . ?
C1 N1 C4 C5 175.51(15) . . . . ?
C1 N1 B F1 -53.0(2) . . . . ?
C1 N1 B F2 70.6(2) . . . . ?
C1 N1 B N2 -172.47(15) . . . . ?
C1 C2 C3 C4 -0.17(19) . . . . ?
C2 C3 C4 N1 0.45(19) . . . . ?
C2 C3 C4 C5 -175.11(17) . . . . ?
C3 C4 C5 C6 175.88(17) . . . . ?
C3 C4 C5 C10 -1.7(3) . . . . ?
C4 N1 C1 Cl1 179.27(12) . . . . ?
C4 N1 C1 C2 0.46(19) . . . . ?
C4 N1 B F1 129.52(16) . . . . ?
C4 N1 B F2 -106.80(17) . . . . ?
C4 N1 B N2 10.1(2) . . . . ?
C4 C5 C6 N2 -0.7(2) . . . . ?
C4 C5 C6 C7 -178.81(17) . . . . ?
C4 C5 C10 C11 -52.7(2) . . . . ?
C4 C5 C10 C15 127.37(17) . . . . ?
C5 C6 C7 C8 177.47(17) . . . . ?
C5 C10 C11 C12 -179.84(15) . . . . ?
C5 C10 C15 C14 179.93(15) . . . . ?
C6 N2 C9 Cl2 -178.98(12) . . . . ?
C6 N2 C9 C8 -0.53(19) . . . . ?
C6 N2 B F1 -129.66(16) . . . . ?
C6 N2 B F2 107.45(17) . . . . ?
C6 N2 B N1 -10.0(2) . . . . ?
C6 C5 C10 C11 129.68(17) . . . . ?
C6 C5 C10 C15 -50.3(2) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 Cl2 178.36(13) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C9 N2 C6 C5 -177.69(15) . . . . ?
C9 N2 C6 C7 0.85(18) . . . . ?
C9 N2 B F1 55.2(2) . . . . ?
C9 N2 B F2 -67.7(2) . . . . ?
C9 N2 B N1 174.85(15) . . . . ?
C10 C5 C6 N2 176.96(14) . . . . ?
C10 C5 C6 C7 -1.2(3) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C11 C10 C15 C14 0.0(2) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C11 C12 C13 C16 -178.70(15) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C12 C13 C16 O1 -1.4(2) . . . . ?
C12 C13 C16 O2 177.73(17) . . . . ?
C13 C14 C15 C10 0.0(2) . . . . ?
C14 C13 C16 O1 179.69(14) . . . . ?
C14 C13 C16 O2 -1.2(3) . . . . ?
C15 C10 C11 C12 0.1(2) . . . . ?
C16 C13 C14 C15 178.82(15) . . . . ?
C17 O1 C16 O2 -3.5(2) . . . . ?
C17 O1 C16 C13 175.59(14) . . . . ?
B N1 C1 Cl1 1.4(2) . . . . ?
B N1 C1 C2 -177.38(15) . . . . ?
B N1 C4 C3 177.35(14) . . . . ?
B N1 C4 C5 -6.6(2) . . . . ?
B N2 C6 C5 6.3(2) . . . . ?
B N2 C6 C7 -175.14(14) . . . . ?
B N2 C9 Cl2 -3.1(2) . . . . ?
B N2 C9 C8 175.40(15) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1825950'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_publcif_datablock.id            {c1f0c7f2-ad9d-448c-8fa7-7b12104357b0}

_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H9 B Cl2 F2 N2 O2'
_chemical_formula_sum            'C16 H9 B Cl2 F2 N2 O2'
_chemical_formula_weight         380.96
_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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9208(5)
_cell_length_b                   11.1413(5)
_cell_length_c                   14.0873(6)
_cell_angle_alpha                69.876(3)
_cell_angle_beta                 75.945(3)
_cell_angle_gamma                75.941(3)
_cell_volume                     1537.13(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    115(1)
_cell_measurement_theta_max      27.390
_cell_measurement_theta_min      2.278
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0541 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.9065.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol by slow evaporation'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37815
_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         27.499
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      115(1)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX-II'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5037
_reflns_number_total             7063
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.017
_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)+(0.0405P)²+0.9328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15),
 C2A(H2A), C3A(H3A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C14A(H14A),
 C15A(H15A)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.053
;
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 0.28680(6) 0.98372(6) 0.63032(4) 0.03188(14) Uani 1 1 d . . . . .
Cl2 Cl -0.05807(6) 0.61354(6) 0.65949(4) 0.03420(15) Uani 1 1 d . . . . .
F1 F 0.04227(12) 0.87326(12) 0.63596(9) 0.0267(3) Uani 1 1 d . . . . .
F2 F 0.21195(11) 0.71498(11) 0.61556(9) 0.0245(3) Uani 1 1 d . . . . .
O1 O 0.15736(14) 1.18721(16) -0.14875(11) 0.0283(4) Uani 1 1 d . . . . .
H1 H 0.185845 1.234050 -0.207186 0.042 Uiso 1 1 calc GR . . . .
O2 O 0.36511(15) 1.10479(16) -0.14817(11) 0.0328(4) Uani 1 1 d . . . . .
N1 N 0.20911(16) 0.92528(16) 0.48832(12) 0.0184(4) Uani 1 1 d . . . . .
N2 N 0.06164(16) 0.78051(16) 0.50014(12) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.2758(2) 0.9978(2) 0.50817(16) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.3338(2) 1.0802(2) 0.41854(17) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.385514 1.140153 0.413603 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3016(2) 1.0575(2) 0.33829(16) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.326949 1.099122 0.267223 0.028 Uiso 1 1 calc R . . . .
C4 C 0.22397(19) 0.96112(19) 0.38125(15) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.15859(18) 0.91047(19) 0.33466(15) 0.0171(4) Uani 1 1 d . . . . .
C6 C 0.07753(18) 0.82178(19) 0.39310(14) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.00641(19) 0.7553(2) 0.36355(15) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.000167 0.764735 0.295157 0.024 Uiso 1 1 calc R . . . .
C8 C -0.0527(2) 0.6737(2) 0.45164(16) 0.0231(5) Uani 1 1 d . . . . .
H8 H -0.107433 0.616865 0.455951 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0159(2) 0.6917(2) 0.53274(15) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.17712(19) 0.95211(18) 0.22103(14) 0.0162(4) Uani 1 1 d . . . . .
C11 C 0.30044(19) 0.93285(19) 0.16517(15) 0.0189(4) Uani 1 1 d . . . . .
H11 H 0.370123 0.886921 0.200098 0.023 Uiso 1 1 calc R . . . .
C12 C 0.32185(19) 0.97996(19) 0.05976(15) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.405808 0.964731 0.021956 0.023 Uiso 1 1 calc R . . . .
C13 C 0.2205(2) 1.05001(19) 0.00841(15) 0.0189(4) Uani 1 1 d . . . . .
C14 C 0.0960(2) 1.0648(2) 0.06329(15) 0.0207(4) Uani 1 1 d . . . . .
H14 H 0.026302 1.109199 0.028066 0.025 Uiso 1 1 calc R . . . .
C15 C 0.07428(19) 1.0148(2) 0.16921(15) 0.0201(4) Uani 1 1 d . . . . .
H15 H -0.010695 1.023074 0.206701 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2529(2) 1.1157(2) -0.10339(15) 0.0208(4) Uani 1 1 d . . . . .
B1 B 0.1303(2) 0.8215(2) 0.56622(17) 0.0188(5) Uani 1 1 d . . . . .
Cl1A Cl 0.73869(6) 0.20673(6) 1.12260(4) 0.03042(14) Uani 1 1 d . . . . .
Cl2A Cl 0.16673(5) 0.32892(6) 1.12051(4) 0.02957(14) Uani 1 1 d . . . . .
F1A F 0.45413(12) 0.36175(12) 1.11618(9) 0.0277(3) Uani 1 1 d . . . . .
F2A F 0.45919(12) 0.17301(11) 1.08700(9) 0.0256(3) Uani 1 1 d . . . . .
O1A O 0.55558(14) 0.78792(15) 0.34131(11) 0.0263(3) Uani 1 1 d . . . . .
H1A H 0.583266 0.822163 0.278927 0.039 Uiso 1 1 calc GR . . . .
O2A O 0.74657(14) 0.65754(14) 0.33021(10) 0.0238(3) Uani 1 1 d . . . . .
N1A N 0.60293(16) 0.31561(16) 0.97091(12) 0.0190(4) Uani 1 1 d . . . . .
N2A N 0.36851(16) 0.37200(16) 0.97035(12) 0.0188(4) Uani 1 1 d . . . . .
C1A C 0.7191(2) 0.2813(2) 0.99798(16) 0.0226(4) Uani 1 1 d . . . . .
C2A C 0.8162(2) 0.3143(2) 0.91371(16) 0.0243(5) Uani 1 1 d . . . . .
H2A H 0.905518 0.299543 0.913994 0.029 Uiso 1 1 calc R . . . .
C3A C 0.7554(2) 0.3728(2) 0.83009(16) 0.0222(4) Uani 1 1 d . . . . .
H3A H 0.795685 0.407049 0.761095 0.027 Uiso 1 1 calc R . . . .
C4A C 0.62312(19) 0.37303(19) 0.86465(15) 0.0183(4) Uani 1 1 d . . . . .
C5A C 0.52046(19) 0.42839(18) 0.81177(15) 0.0175(4) Uani 1 1 d . . . . .
C6A C 0.39432(19) 0.42859(19) 0.86393(15) 0.0180(4) Uani 1 1 d . . . . .
C7A C 0.2765(2) 0.4765(2) 0.82848(16) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.265827 0.518965 0.759122 0.026 Uiso 1 1 calc R . . . .
C8A C 0.1796(2) 0.4511(2) 0.91186(16) 0.0252(5) Uani 1 1 d . . . . .
H8A H 0.089973 0.472912 0.911716 0.030 Uiso 1 1 calc R . . . .
C9A C 0.2405(2) 0.3864(2) 0.99687(16) 0.0224(4) Uani 1 1 d . . . . .
C10A C 0.54658(19) 0.49340(19) 0.69933(15) 0.0179(4) Uani 1 1 d . . . . .
C11A C 0.63566(19) 0.4298(2) 0.63427(15) 0.0201(4) Uani 1 1 d . . . . .
H11A H 0.675830 0.342595 0.661735 0.024 Uiso 1 1 calc R . . . .
C12A C 0.66540(19) 0.4929(2) 0.53064(15) 0.0196(4) Uani 1 1 d . . . . .
H12A H 0.727643 0.450165 0.487311 0.023 Uiso 1 1 calc R . . . .
C13A C 0.60402(19) 0.61908(19) 0.48992(14) 0.0174(4) Uani 1 1 d . . . . .
C14A C 0.51192(19) 0.6809(2) 0.55316(15) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.467416 0.765783 0.524522 0.022 Uiso 1 1 calc R . . . .
C15A C 0.48461(19) 0.61958(19) 0.65766(15) 0.0188(4) Uani 1 1 d . . . . .
H15A H 0.423706 0.663457 0.700898 0.023 Uiso 1 1 calc R . . . .
C16A C 0.64040(19) 0.6898(2) 0.37980(15) 0.0188(4) Uani 1 1 d . . . . .
B1A B 0.4700(2) 0.3021(2) 1.04235(17) 0.0198(5) 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
Cl1 C1 1.704(2) . ?
Cl2 C9 1.698(2) . ?
F1 B1 1.373(2) . ?
F2 B1 1.380(3) . ?
O1 H1 0.8400 . ?
O1 C16 1.304(3) . ?
O2 C16 1.233(3) . ?
N1 C1 1.343(3) . ?
N1 C4 1.400(2) . ?
N1 B1 1.560(3) . ?
N2 C6 1.396(2) . ?
N2 C9 1.346(3) . ?
N2 B1 1.561(3) . ?
C1 C2 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.482(3) . ?
C6 C7 1.405(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 C14 1.393(3) . ?
C13 C16 1.484(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
Cl1A C1A 1.706(2) . ?
Cl2A C9A 1.701(2) . ?
F1A B1A 1.373(2) . ?
F2A B1A 1.380(3) . ?
O1A H1A 0.8400 . ?
O1A C16A 1.301(2) . ?
O2A C16A 1.240(2) . ?
N1A C1A 1.341(3) . ?
N1A C4A 1.396(3) . ?
N1A B1A 1.561(3) . ?
N2A C6A 1.398(2) . ?
N2A C9A 1.341(3) . ?
N2A B1A 1.564(3) . ?
C1A C2A 1.395(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.376(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.408(3) . ?
C4A C5A 1.395(3) . ?
C5A C6A 1.395(3) . ?
C5A C10A 1.485(3) . ?
C6A C7A 1.409(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.376(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.399(3) . ?
C10A C11A 1.403(3) . ?
C10A C15A 1.393(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.380(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(3) . ?
C13A C14A 1.389(3) . ?
C13A C16A 1.482(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.384(3) . ?
C15A H15A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O1 H1 109.5 . . ?
C1 N1 C4 105.92(17) . . ?
C1 N1 B1 128.30(17) . . ?
C4 N1 B1 125.78(16) . . ?
C6 N2 B1 126.15(16) . . ?
C9 N2 C6 105.90(16) . . ?
C9 N2 B1 127.76(17) . . ?
N1 C1 Cl1 122.02(16) . . ?
N1 C1 C2 111.80(18) . . ?
C2 C1 Cl1 126.17(17) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.43(19) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.25(19) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 108.61(17) . . ?
C5 C4 N1 120.74(18) . . ?
C5 C4 C3 130.44(19) . . ?
C4 C5 C6 121.11(18) . . ?
C4 C5 C10 118.61(17) . . ?
C6 C5 C10 120.29(17) . . ?
N2 C6 C7 108.41(17) . . ?
C5 C6 N2 120.44(17) . . ?
C5 C6 C7 131.07(18) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.73(18) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 127.0 . . ?
C7 C8 C9 105.97(18) . . ?
C9 C8 H8 127.0 . . ?
N2 C9 Cl2 121.60(16) . . ?
N2 C9 C8 111.97(18) . . ?
C8 C9 Cl2 126.42(16) . . ?
C11 C10 C5 119.11(17) . . ?
C11 C10 C15 119.59(18) . . ?
C15 C10 C5 121.24(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.35(19) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.00(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.99(18) . . ?
C12 C13 C16 117.22(18) . . ?
C14 C13 C16 122.58(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.83(19) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.03(19) . . ?
C14 C15 H15 120.0 . . ?
O1 C16 C13 116.22(18) . . ?
O2 C16 O1 123.22(19) . . ?
O2 C16 C13 120.52(19) . . ?
F1 B1 F2 110.69(17) . . ?
F1 B1 N1 110.63(17) . . ?
F1 B1 N2 110.63(17) . . ?
F2 B1 N1 109.93(17) . . ?
F2 B1 N2 109.32(17) . . ?
N1 B1 N2 105.50(15) . . ?
C16A O1A H1A 109.5 . . ?
C1A N1A C4A 106.09(17) . . ?
C1A N1A B1A 127.98(17) . . ?
C4A N1A B1A 125.85(17) . . ?
C6A N2A B1A 126.31(17) . . ?
C9A N2A C6A 106.21(17) . . ?
C9A N2A B1A 127.45(17) . . ?
N1A C1A Cl1A 121.73(16) . . ?
N1A C1A C2A 112.08(18) . . ?
C2A C1A Cl1A 126.19(17) . . ?
C1A C2A H2A 127.2 . . ?
C3A C2A C1A 105.57(19) . . ?
C3A C2A H2A 127.2 . . ?
C2A C3A H3A 126.0 . . ?
C2A C3A C4A 108.07(18) . . ?
C4A C3A H3A 126.0 . . ?
N1A C4A C3A 108.18(17) . . ?
C5A C4A N1A 121.16(18) . . ?
C5A C4A C3A 130.41(19) . . ?
C4A C5A C10A 119.18(18) . . ?
C6A C5A C4A 120.79(18) . . ?
C6A C5A C10A 119.96(18) . . ?
N2A C6A C7A 108.12(17) . . ?
C5A C6A N2A 120.48(18) . . ?
C5A C6A C7A 131.39(19) . . ?
C6A C7A H7A 126.0 . . ?
C8A C7A C6A 108.05(19) . . ?
C8A C7A H7A 126.0 . . ?
C7A C8A H8A 127.1 . . ?
C7A C8A C9A 105.71(19) . . ?
C9A C8A H8A 127.1 . . ?
N2A C9A Cl2A 122.03(16) . . ?
N2A C9A C8A 111.90(18) . . ?
C8A C9A Cl2A 126.06(17) . . ?
C11A C10A C5A 120.52(18) . . ?
C15A C10A C5A 120.18(17) . . ?
C15A C10A C11A 119.29(18) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.50(19) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 120.1 . . ?
C11A C12A C13A 119.78(18) . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A C14A 120.05(18) . . ?
C12A C13A C16A 120.01(18) . . ?
C14A C13A C16A 119.90(18) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.39(19) . . ?
C15A C14A H14A 119.8 . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A C10A 119.91(18) . . ?
C14A C15A H15A 120.0 . . ?
O1A C16A C13A 115.46(18) . . ?
O2A C16A O1A 123.51(18) . . ?
O2A C16A C13A 121.01(18) . . ?
F1A B1A F2A 110.61(17) . . ?
F1A B1A N1A 110.14(17) . . ?
F1A B1A N2A 110.39(17) . . ?
F2A B1A N1A 110.41(17) . . ?
F2A B1A N2A 109.82(17) . . ?
N1A B1A N2A 105.34(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2A 0.84 1.84 2.676(2) 175.7 2_675 yes
O1A H1A O2 0.84 1.75 2.589(2) 177.8 2_675 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 C3 178.68(17) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C4 C5 C6 -0.6(3) . . . . ?
N1 C4 C5 C10 179.67(17) . . . . ?
N2 C6 C7 C8 0.0(2) . . . . ?
C1 N1 C4 C3 -0.1(2) . . . . ?
C1 N1 C4 C5 -175.24(18) . . . . ?
C1 N1 B1 F1 54.1(3) . . . . ?
C1 N1 B1 F2 -68.4(3) . . . . ?
C1 N1 B1 N2 173.82(18) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 N1 0.0(2) . . . . ?
C2 C3 C4 C5 174.6(2) . . . . ?
C3 C4 C5 C6 -174.6(2) . . . . ?
C3 C4 C5 C10 5.7(3) . . . . ?
C4 N1 C1 Cl1 -178.72(15) . . . . ?
C4 N1 C1 C2 0.1(2) . . . . ?
C4 N1 B1 F1 -125.92(19) . . . . ?
C4 N1 B1 F2 111.5(2) . . . . ?
C4 N1 B1 N2 -6.2(3) . . . . ?
C4 C5 C6 N2 -0.9(3) . . . . ?
C4 C5 C6 C7 -177.4(2) . . . . ?
C4 C5 C10 C11 57.5(3) . . . . ?
C4 C5 C10 C15 -119.9(2) . . . . ?
C5 C6 C7 C8 176.9(2) . . . . ?
C5 C10 C11 C12 -174.68(18) . . . . ?
C5 C10 C15 C14 173.15(18) . . . . ?
C6 N2 C9 Cl2 178.72(15) . . . . ?
C6 N2 C9 C8 -0.6(2) . . . . ?
C6 N2 B1 F1 124.4(2) . . . . ?
C6 N2 B1 F2 -113.5(2) . . . . ?
C6 N2 B1 N1 4.7(3) . . . . ?
C6 C5 C10 C11 -122.2(2) . . . . ?
C6 C5 C10 C15 60.4(3) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C7 C8 C9 Cl2 -178.69(17) . . . . ?
C7 C8 C9 N2 0.6(2) . . . . ?
C9 N2 C6 C5 -176.94(18) . . . . ?
C9 N2 C6 C7 0.3(2) . . . . ?
C9 N2 B1 F1 -61.4(3) . . . . ?
C9 N2 B1 F2 60.7(3) . . . . ?
C9 N2 B1 N1 178.92(18) . . . . ?
C10 C5 C6 N2 178.83(17) . . . . ?
C10 C5 C6 C7 2.2(3) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C10 C15 C14 -4.2(3) . . . . ?
C11 C12 C13 C14 -4.3(3) . . . . ?
C11 C12 C13 C16 170.55(18) . . . . ?
C12 C13 C14 C15 2.9(3) . . . . ?
C12 C13 C16 O1 -175.96(18) . . . . ?
C12 C13 C16 O2 1.9(3) . . . . ?
C13 C14 C15 C10 1.4(3) . . . . ?
C14 C13 C16 O1 -1.2(3) . . . . ?
C14 C13 C16 O2 176.6(2) . . . . ?
C15 C10 C11 C12 2.7(3) . . . . ?
C16 C13 C14 C15 -171.75(19) . . . . ?
B1 N1 C1 Cl1 1.2(3) . . . . ?
B1 N1 C1 C2 -179.97(19) . . . . ?
B1 N1 C4 C3 179.97(18) . . . . ?
B1 N1 C4 C5 4.8(3) . . . . ?
B1 N2 C6 C5 -1.7(3) . . . . ?
B1 N2 C6 C7 175.59(18) . . . . ?
B1 N2 C9 Cl2 3.6(3) . . . . ?
B1 N2 C9 C8 -175.70(19) . . . . ?
Cl1A C1A C2A C3A -179.54(16) . . . . ?
N1A C1A C2A C3A 0.2(2) . . . . ?
N1A C4A C5A C6A 0.4(3) . . . . ?
N1A C4A C5A C10A 177.38(17) . . . . ?
N2A C6A C7A C8A 0.6(2) . . . . ?
C1A N1A C4A C3A -0.7(2) . . . . ?
C1A N1A C4A C5A -175.51(18) . . . . ?
C1A N1A B1A F1A 54.6(3) . . . . ?
C1A N1A B1A F2A -67.8(3) . . . . ?
C1A N1A B1A N2A 173.69(18) . . . . ?
C1A C2A C3A C4A -0.6(2) . . . . ?
C2A C3A C4A N1A 0.9(2) . . . . ?
C2A C3A C4A C5A 175.0(2) . . . . ?
C3A C4A C5A C6A -173.1(2) . . . . ?
C3A C4A C5A C10A 3.9(3) . . . . ?
C4A N1A C1A Cl1A -179.92(15) . . . . ?
C4A N1A C1A C2A 0.3(2) . . . . ?
C4A N1A B1A F1A -121.9(2) . . . . ?
C4A N1A B1A F2A 115.7(2) . . . . ?
C4A N1A B1A N2A -2.8(2) . . . . ?
C4A C5A C6A N2A -0.6(3) . . . . ?
C4A C5A C6A C7A -179.4(2) . . . . ?
C4A C5A C10A C11A 50.8(3) . . . . ?
C4A C5A C10A C15A -127.8(2) . . . . ?
C5A C6A C7A C8A 179.5(2) . . . . ?
C5A C10A C11A C12A -176.24(18) . . . . ?
C5A C10A C15A C14A 178.27(18) . . . . ?
C6A N2A C9A Cl2A 179.15(15) . . . . ?
C6A N2A C9A C8A -0.2(2) . . . . ?
C6A N2A B1A F1A 121.5(2) . . . . ?
C6A N2A B1A F2A -116.3(2) . . . . ?
C6A N2A B1A N1A 2.6(3) . . . . ?
C6A C5A C10A C11A -132.2(2) . . . . ?
C6A C5A C10A C15A 49.2(3) . . . . ?
C6A C7A C8A C9A -0.7(2) . . . . ?
C7A C8A C9A Cl2A -178.74(16) . . . . ?
C7A C8A C9A N2A 0.6(2) . . . . ?
C9A N2A C6A C5A -179.29(18) . . . . ?
C9A N2A C6A C7A -0.3(2) . . . . ?
C9A N2A B1A F1A -60.8(3) . . . . ?
C9A N2A B1A F2A 61.4(3) . . . . ?
C9A N2A B1A N1A -179.66(18) . . . . ?
C10A C5A C6A N2A -177.58(17) . . . . ?
C10A C5A C6A C7A 3.7(3) . . . . ?
C10A C11A C12A C13A -1.8(3) . . . . ?
C11A C10A C15A C14A -0.4(3) . . . . ?
C11A C12A C13A C14A -0.8(3) . . . . ?
C11A C12A C13A C16A 176.79(18) . . . . ?
C12A C13A C14A C15A 2.8(3) . . . . ?
C12A C13A C16A O1A 159.84(18) . . . . ?
C12A C13A C16A O2A -22.0(3) . . . . ?
C13A C14A C15A C10A -2.2(3) . . . . ?
C14A C13A C16A O1A -22.6(3) . . . . ?
C14A C13A C16A O2A 155.58(19) . . . . ?
C15A C10A C11A C12A 2.4(3) . . . . ?
C16A C13A C14A C15A -174.77(18) . . . . ?
B1A N1A C1A Cl1A 3.0(3) . . . . ?
B1A N1A C1A C2A -176.72(19) . . . . ?
B1A N1A C4A C3A 176.42(18) . . . . ?
B1A N1A C4A C5A 1.6(3) . . . . ?
B1A N2A C6A C5A -1.2(3) . . . . ?
B1A N2A C6A C7A 177.88(18) . . . . ?
B1A N2A C9A Cl2A 1.0(3) . . . . ?
B1A N2A C9A C8A -178.31(19) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_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_BODI_Au_10
_database_code_depnum_ccdc_archive 'CCDC 1825952'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_publcif_datablock.id            {7c71fb3b-cfad-43cb-a09a-58e3eeb00ed0}

_audit_creation_date             2018-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C30 H23 Au B Cl3 F2 N3 O P), 7(C H2 Cl2)'
_chemical_formula_sum            'C127 H106 Au4 B4 Cl26 F8 N12 O4 P4'
_chemical_formula_weight         3892.92
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.643(4)
_cell_length_b                   9.4006(16)
_cell_length_c                   30.308(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7306(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    115(1)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.201
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1173 before and 0.0831 after correction. The Ratio of minimum to maximum transmission is 0.1990. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3788
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            151102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.671
_diffrn_ambient_temperature      115(1)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4993
_reflns_number_total             6424
_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 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.462
_refine_diff_density_min         -2.994
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.168
_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)+(0.0708P)²+109.1139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(Cl6) = Uanis(Cl7)
3. Others
 Fixed Sof: Cl6(0.75) Cl7(0.75) C32(0.75) H32A(0.75) H32B(0.75)
4.a Free rotating group:
 Cl4(Cl5,C31), Cl6(Cl7,C32)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C31(H31A,H31B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_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
Au Au 0.64461(2) 0.37496(5) 0.29590(2) 0.04659(19) Uani 1 1 d . . . . .
Cl1 Cl 0.77505(16) 0.2732(4) 0.60521(10) 0.0722(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9581(2) 0.6483(6) 0.56025(13) 0.1044(18) Uani 1 1 d . . . . .
Cl3 Cl 0.65268(15) 0.3833(3) 0.37122(9) 0.0566(8) Uani 1 1 d . . . . .
P1 P 0.63431(13) 0.3786(3) 0.22260(10) 0.0448(7) Uani 1 1 d . . . . .
F1 F 0.8431(3) 0.5431(8) 0.5789(2) 0.062(2) Uani 1 1 d . . . . .
F2 F 0.8942(3) 0.3478(8) 0.5689(2) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.7799(4) 0.2016(9) 0.2558(3) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.8141(4) 0.3627(11) 0.5285(3) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.8881(5) 0.5202(12) 0.5092(3) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.7583(4) 0.4313(10) 0.2452(3) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.755987 0.517087 0.256645 0.052 Uiso 1 1 calc R . . . .
C1 C 0.7749(6) 0.2941(15) 0.5493(4) 0.065(4) Uani 1 1 d . . . . .
C2 C 0.7382(6) 0.2398(17) 0.5202(4) 0.070(4) Uani 1 1 d . . . . .
H2 H 0.708028 0.186047 0.527340 0.084 Uiso 1 1 calc R . . . .
C3 C 0.7547(6) 0.2799(15) 0.4785(4) 0.061(4) Uani 1 1 d . . . . .
H3A H 0.737713 0.259180 0.451426 0.073 Uiso 1 1 calc R . . . .
C4 C 0.8008(5) 0.3567(13) 0.4839(4) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.8331(5) 0.4207(13) 0.4520(4) 0.049(3) Uani 1 1 d . . . . .
C6 C 0.8751(5) 0.5020(14) 0.4650(4) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.9135(6) 0.5768(18) 0.4402(4) 0.075(5) Uani 1 1 d . . . . .
H7 H 0.914884 0.582786 0.408969 0.090 Uiso 1 1 calc R . . . .
C8 C 0.9475(8) 0.638(2) 0.4685(6) 0.097(6) Uani 1 1 d . . . . .
H8 H 0.976636 0.695304 0.460797 0.117 Uiso 1 1 calc R . . . .
C9 C 0.9317(7) 0.6004(19) 0.5114(4) 0.078(5) Uani 1 1 d . . . . .
C10 C 0.8197(5) 0.4014(13) 0.4047(4) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.8135(5) 0.2639(14) 0.3877(4) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.818212 0.183941 0.406456 0.064 Uiso 1 1 calc R . . . .
C12 C 0.8010(5) 0.2440(13) 0.3447(4) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.797789 0.149806 0.333711 0.059 Uiso 1 1 calc R . . . .
C13 C 0.7925(5) 0.3580(12) 0.3163(4) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.8001(5) 0.4962(12) 0.3326(4) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.795985 0.575535 0.313516 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8135(5) 0.5176(13) 0.3762(4) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.818453 0.611554 0.386913 0.059 Uiso 1 1 calc R . . . .
C16 C 0.7774(5) 0.3258(12) 0.2700(3) 0.042(3) Uani 1 1 d . . . . .
C17 C 0.7412(5) 0.4096(13) 0.2003(3) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.742139 0.306551 0.193594 0.052 Uiso 1 1 calc R . . . .
H17B H 0.765755 0.457947 0.180103 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6860(5) 0.4659(13) 0.1920(3) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.678294 0.456612 0.160071 0.054 Uiso 1 1 calc R . . . .
H18B H 0.685324 0.568545 0.199219 0.054 Uiso 1 1 calc R . . . .
C19 C 0.5772(5) 0.4867(14) 0.2076(4) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.5684(6) 0.5252(16) 0.1645(4) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.589951 0.487955 0.141774 0.073 Uiso 1 1 calc R . . . .
C21 C 0.5284(6) 0.6176(16) 0.1540(5) 0.064(4) Uani 1 1 d . . . . .
H21 H 0.522271 0.641500 0.124034 0.077 Uiso 1 1 calc R . . . .
C22 C 0.4976(6) 0.6750(16) 0.1861(5) 0.066(4) Uani 1 1 d . . . . .
H22 H 0.470423 0.739630 0.178902 0.079 Uiso 1 1 calc R . . . .
C23 C 0.5069(6) 0.6369(16) 0.2291(5) 0.065(4) Uani 1 1 d . . . . .
H23 H 0.485657 0.676209 0.251681 0.077 Uiso 1 1 calc R . . . .
C24 C 0.5466(5) 0.5421(15) 0.2408(5) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.552365 0.516760 0.270785 0.069 Uiso 1 1 calc R . . . .
C25 C 0.6286(5) 0.2030(13) 0.1974(4) 0.049(3) Uani 1 1 d . . . . .
C26 C 0.6361(5) 0.1775(16) 0.1536(4) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.644274 0.254946 0.134677 0.067 Uiso 1 1 calc R . . . .
C27 C 0.6321(5) 0.0436(15) 0.1359(4) 0.058(3) Uani 1 1 d . . . . .
H27 H 0.637879 0.029278 0.105293 0.069 Uiso 1 1 calc R . . . .
C28 C 0.6197(5) -0.0697(15) 0.1626(5) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.615769 -0.161799 0.150087 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6130(6) -0.0507(16) 0.2067(5) 0.066(4) Uani 1 1 d . . . . .
H29 H 0.605272 -0.129986 0.225021 0.079 Uiso 1 1 calc R . . . .
C30 C 0.6175(5) 0.0864(14) 0.2255(5) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.613074 0.100073 0.256352 0.065 Uiso 1 1 calc R . . . .
B1 B 0.8601(6) 0.4442(15) 0.5487(4) 0.050(3) Uani 1 1 d . . . . .
Cl4 Cl 0.49559(19) 0.4177(6) 0.64073(17) 0.1112(18) Uani 1 1 d . . . A -1
Cl5 Cl 0.4405(2) 0.1605(5) 0.6695(2) 0.121(2) Uani 1 1 d G . . A -1
C31 C 0.4380(3) 0.3167(11) 0.6375(5) 0.095(6) Uani 1 1 d G . . A -1
H31A H 0.431572 0.290685 0.606333 0.115 Uiso 1 1 calc R . . A -1
H31B H 0.408326 0.375685 0.647611 0.115 Uiso 1 1 calc R . . A -1
Cl6 Cl 0.4435(3) 0.3478(9) 0.5192(3) 0.1192(18) Uani 0.75 1 d . . P B -1
Cl7 Cl 0.3523(3) 0.5185(9) 0.4941(3) 0.1192(18) Uani 0.75 1 d G . P B -1
C32 C 0.4163(5) 0.467(3) 0.4806(5) 0.1192(18) Uani 0.75 1 d G . P B -1
H32A H 0.438611 0.552676 0.478858 0.143 Uiso 0.75 1 calc R . P B -1
H32B H 0.416212 0.421357 0.451150 0.143 Uiso 0.75 1 calc R . P B -1


_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
Au Cl3 2.293(3) . ?
Au P1 2.238(3) . ?
Cl1 C1 1.707(13) . ?
Cl2 C9 1.689(14) . ?
P1 C18 1.814(12) . ?
P1 C19 1.840(13) . ?
P1 C25 1.825(12) . ?
F1 B1 1.375(16) . ?
F2 B1 1.401(16) . ?
O1 C16 1.247(14) . ?
N1 C1 1.351(17) . ?
N1 C4 1.395(15) . ?
N1 B1 1.534(18) . ?
N2 C6 1.391(15) . ?
N2 C9 1.352(18) . ?
N2 B1 1.567(17) . ?
N3 H3 0.8800 . ?
N3 C16 1.338(15) . ?
N3 C17 1.442(13) . ?
C1 C2 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(18) . ?
C3 H3A 0.9500 . ?
C3 C4 1.396(18) . ?
C4 C5 1.408(17) . ?
C5 C6 1.378(18) . ?
C5 C10 1.486(16) . ?
C6 C7 1.423(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(2) . ?
C10 C11 1.400(17) . ?
C10 C15 1.402(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(16) . ?
C13 C14 1.404(16) . ?
C13 C16 1.485(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(16) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.374(17) . ?
C19 C24 1.378(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(17) . ?
C25 C30 1.419(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.36(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.413(19) . ?
C30 H30 0.9500 . ?
Cl4 C31 1.7586 . ?
Cl5 C31 1.7596 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Cl6 C32 1.7613 . ?
Cl7 C32 1.7596 . ?
C32 H32A 0.9900 . ?
C32 H32B 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
P1 Au Cl3 176.75(12) . . ?
C18 P1 Au 115.4(4) . . ?
C18 P1 C19 101.8(6) . . ?
C18 P1 C25 104.6(6) . . ?
C19 P1 Au 110.3(4) . . ?
C25 P1 Au 114.3(4) . . ?
C25 P1 C19 109.4(6) . . ?
C1 N1 C4 104.6(11) . . ?
C1 N1 B1 128.7(10) . . ?
C4 N1 B1 126.5(10) . . ?
C6 N2 B1 124.7(11) . . ?
C9 N2 C6 108.2(11) . . ?
C9 N2 B1 126.7(11) . . ?
C16 N3 H3 118.8 . . ?
C16 N3 C17 122.4(10) . . ?
C17 N3 H3 118.8 . . ?
N1 C1 Cl1 121.1(11) . . ?
N1 C1 C2 112.5(11) . . ?
C2 C1 Cl1 126.3(12) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 C1 105.9(13) . . ?
C3 C2 H2 127.1 . . ?
C2 C3 H3A 126.5 . . ?
C2 C3 C4 107.1(12) . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C3 109.9(11) . . ?
N1 C4 C5 120.3(12) . . ?
C3 C4 C5 129.8(11) . . ?
C4 C5 C10 118.3(11) . . ?
C6 C5 C4 120.1(11) . . ?
C6 C5 C10 121.6(11) . . ?
N2 C6 C7 106.4(11) . . ?
C5 C6 N2 122.0(11) . . ?
C5 C6 C7 131.6(12) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 C6 108.9(13) . . ?
C8 C7 H7 125.6 . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 107.0(15) . . ?
C9 C8 H8 126.5 . . ?
N2 C9 Cl2 121.5(11) . . ?
N2 C9 C8 109.5(13) . . ?
C8 C9 Cl2 129.0(13) . . ?
C11 C10 C5 119.6(11) . . ?
C11 C10 C15 118.7(10) . . ?
C15 C10 C5 121.7(11) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(12) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.2(11) . . ?
C12 C13 C16 117.9(10) . . ?
C14 C13 C16 123.9(11) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(11) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(11) . . ?
C14 C15 H15 119.8 . . ?
O1 C16 N3 121.2(10) . . ?
O1 C16 C13 120.3(10) . . ?
N3 C16 C13 118.4(10) . . ?
N3 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
N3 C17 C18 112.8(9) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
P1 C18 H18A 108.4 . . ?
P1 C18 H18B 108.4 . . ?
C17 C18 P1 115.7(8) . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 P1 120.7(10) . . ?
C20 C19 C24 120.1(13) . . ?
C24 C19 P1 118.8(10) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(13) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(14) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(14) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.3(13) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C23 118.0(13) . . ?
C19 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C26 C25 P1 123.8(11) . . ?
C26 C25 C30 118.6(12) . . ?
C30 C25 P1 117.6(10) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.1(14) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(13) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(13) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(14) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.7 . . ?
C29 C30 C25 118.6(13) . . ?
C29 C30 H30 120.7 . . ?
F1 B1 F2 110.1(10) . . ?
F1 B1 N1 111.1(12) . . ?
F1 B1 N2 110.2(10) . . ?
F2 B1 N1 109.4(11) . . ?
F2 B1 N2 110.0(12) . . ?
N1 B1 N2 106.0(9) . . ?
Cl4 C31 Cl5 112.9 . . ?
Cl4 C31 H31A 109.0 . . ?
Cl4 C31 H31B 109.0 . . ?
Cl5 C31 H31A 109.0 . . ?
Cl5 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
Cl6 C32 H32A 109.0 . . ?
Cl6 C32 H32B 109.0 . . ?
Cl7 C32 Cl6 112.9 . . ?
Cl7 C32 H32A 109.0 . . ?
Cl7 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O1 0.88 1.96 2.742(13) 146.6 8_765 yes

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_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_BODI_Au_7
_database_code_depnum_ccdc_archive 'CCDC 1825951'
_audit_update_record             
;
2018-02-26 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_publcif_datablock.id            {26261bbf-df25-4f70-8a9e-cc35b1dbf5ef}

_audit_creation_date             2018-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C58 H48 Au2 B2 Cl4 F4 N6 P2), 1(C H2 Cl2)'
_chemical_formula_sum            'C30 H26 Au B Cl4 F2 N3 P'
_chemical_formula_weight         847.08
_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'
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           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                   13.9927(4)
_cell_length_b                   29.9994(8)
_cell_length_c                   15.2788(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.500(2)
_cell_angle_gamma                90
_cell_volume                     6384.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    115(1)
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      2.480
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.6090.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3296
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            113257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         2.438
_diffrn_ambient_temperature      115(1)
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12297
_reflns_number_total             14774
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+12.8578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 C53, C58, C57, C56, C55, C54
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 1*[Sof(Cl1A)+Sof(Cl2A)+Sof(C1A)+Sof(H1AA)+Sof(H1AB)]+1*[Sof(Cl1B)+Sof(Cl2B)+
 Sof(C1B)+Sof(H1BA)+Sof(H1BB)]+1*[Sof(Cl1C)+Sof(Cl2C)+Sof(C1C)+Sof(H1CA)+
 Sof(H1CB)]=1 with esd of 0.0001
 1*[Sof(Cl1D)+Sof(Cl2D)+Sof(C1D)+Sof(H1DA)+Sof(H1DB)]+1*[Sof(Cl1E)+Sof(Cl2E)+
 Sof(C1E)+Sof(H1EA)+Sof(H1EB)]+1*[Sof(Cl1F)+Sof(Cl2F)+Sof(C1F)+Sof(H1FA)+
 Sof(H1FB)]=1 with esd of 0.0001
 Sof(C53A)=Sof(C58A)=Sof(H58A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=Sof(H56A)=
 Sof(C55A)=Sof(H55A)=Sof(C54A)=Sof(H54A)=1-FVAR(1)
 Sof(C53)=Sof(C58)=Sof(H58)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56)=Sof(C55)=
 Sof(H55)=Sof(C54)=Sof(H54)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=FVAR(2)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=FVAR(3)
 Sof(Cl1C)=Sof(Cl2C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=FVAR(4)
 Sof(Cl1D)=Sof(Cl2D)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=FVAR(5)
 Sof(Cl1E)=Sof(Cl2E)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=FVAR(6)
 Sof(Cl1F)=Sof(Cl2F)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=FVAR(7)
 Uiso(Cl1F)=Uiso(Cl2F)=Uiso(C1F)=Uiso(Cl1C)=Uiso(Cl2C)=Uiso(C1C)=FVAR(8)
4.a Free rotating group:
 Cl1D(Cl2D,C1D), Cl1F(Cl2F,C1F), Cl1A(Cl2A,C1A), Cl1C(Cl2C,C1C), Cl1E(Cl2E,
 C1E), Cl1B(Cl2B,C1B)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C42(H42A,H42B), C43(H43A,H43B), C1D(H1DA,
 H1DB), C1F(H1FA,H1FB), C1A(H1AA,H1AB), C1C(H1CA,H1CB), C1E(H1EA,H1EB),
 C1B(H1BA,H1BB)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C2(H2), C3(H3A), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45),
  C46(H46), C50(H50), C51(H51), C58(H58), C57(H57), C56(H56), C55(H55),
 C54(H54), C58A(H58A), C57A(H57A), C56A(H56A), C55A(H55A), C54A(H54A)
4.d Fitted hexagon refined as free rotating group:
 C53(C58,C57,C56,C55,C54), C53A(C58A,C57A,C56A,C55A,C54A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.53187(2) 0.70433(2) 0.25458(2) 0.01641(3) Uani 1 1 d . . . . .
Au2 Au 0.68396(2) 0.76236(2) 0.36805(2) 0.01848(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35197(7) 0.44932(3) 0.73804(6) 0.02994(19) Uani 1 1 d . . . . .
Cl2 Cl 0.70797(7) 0.69429(3) 0.43620(6) 0.0341(2) Uani 1 1 d . . . . .
Cl3 Cl 0.62709(6) 0.72131(3) 0.14489(5) 0.02413(17) Uani 1 1 d . . . . .
Cl4 Cl 0.10875(8) 0.97662(3) 0.04522(7) 0.0446(3) Uani 1 1 d . . . . .
P1 P 0.42219(6) 0.69140(3) 0.34848(5) 0.01659(16) Uani 1 1 d . . . . .
P2 P 0.67208(6) 0.83096(3) 0.31111(5) 0.01551(16) Uani 1 1 d . . . . .
F1 F 0.41967(14) 0.50568(6) 0.58696(12) 0.0239(4) Uani 1 1 d . . . . .
F2 F 0.44717(14) 0.55541(6) 0.69858(12) 0.0247(4) Uani 1 1 d . . . . .
F3 F 0.22581(16) 0.91089(7) 0.16956(12) 0.0331(5) Uani 1 1 d . . . . .
F4 F 0.29474(14) 0.91049(6) 0.04093(13) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.5251(2) 0.48394(8) 0.71531(16) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.5755(2) 0.53910(8) 0.60983(17) 0.0189(6) Uani 1 1 d . . . . .
N3 N 0.4933(2) 0.58071(9) 0.49715(17) 0.0217(6) Uani 1 1 d . . . . .
H3 H 0.439227 0.570404 0.514168 0.026 Uiso 1 1 calc R . . . .
N4 N 0.1291(2) 0.88848(10) 0.03738(17) 0.0237(6) Uani 1 1 d . . . . .
N5 N 0.25715(18) 0.84054(8) 0.10467(16) 0.0173(5) Uani 1 1 d . . . . .
N6 N 0.39914(19) 0.85258(9) 0.19646(17) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.392944 0.881467 0.187708 0.023 Uiso 1 1 calc R . . . .
C1 C 0.4744(3) 0.45356(10) 0.7581(2) 0.0224(7) Uani 1 1 d . . . . .
C2 C 0.5338(3) 0.42777(11) 0.8140(2) 0.0276(8) Uani 1 1 d . . . . .
H2 H 0.515267 0.404256 0.850417 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6267(3) 0.44300(11) 0.8065(2) 0.0250(7) Uani 1 1 d . . . . .
H3A H 0.683757 0.431754 0.837407 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6210(2) 0.47773(10) 0.7455(2) 0.0196(7) Uani 1 1 d . . . . .
C5 C 0.6952(2) 0.50348(10) 0.7111(2) 0.0195(7) Uani 1 1 d . . . . .
C6 C 0.7958(3) 0.49692(10) 0.7481(2) 0.0237(7) Uani 1 1 d . . . . .
C7 C 0.8203(3) 0.49909(11) 0.8388(2) 0.0277(8) Uani 1 1 d . . . . .
H7 H 0.771983 0.504913 0.876960 0.033 Uiso 1 1 calc R . . . .
C8 C 0.9146(3) 0.49279(13) 0.8736(3) 0.0355(9) Uani 1 1 d . . . . .
H8 H 0.930567 0.494342 0.935339 0.043 Uiso 1 1 calc R . . . .
C9 C 0.9852(3) 0.48428(13) 0.8186(3) 0.0398(10) Uani 1 1 d . . . . .
H9 H 1.049718 0.479903 0.842547 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9620(3) 0.48214(12) 0.7292(3) 0.0380(10) Uani 1 1 d . . . . .
H10 H 1.010700 0.476501 0.691346 0.046 Uiso 1 1 calc R . . . .
C11 C 0.8680(3) 0.48818(12) 0.6940(3) 0.0316(8) Uani 1 1 d . . . . .
H11 H 0.852602 0.486326 0.632228 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6717(2) 0.53311(10) 0.6442(2) 0.0208(7) Uani 1 1 d . . . . .
C13 C 0.7290(3) 0.56166(11) 0.5949(2) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.796698 0.565170 0.604650 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6708(3) 0.58274(11) 0.5322(2) 0.0235(7) Uani 1 1 d . . . . .
H14 H 0.689834 0.603143 0.489615 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5744(3) 0.56827(10) 0.5426(2) 0.0202(7) Uani 1 1 d . . . . .
C16 C 0.4873(3) 0.61027(10) 0.4208(2) 0.0211(7) Uani 1 1 d . . . . .
H16A H 0.439793 0.598212 0.374657 0.025 Uiso 1 1 calc R . . . .
H16B H 0.550428 0.611313 0.396707 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4578(3) 0.65745(10) 0.44471(19) 0.0199(7) Uani 1 1 d . . . . .
H17A H 0.512280 0.672026 0.479721 0.024 Uiso 1 1 calc R . . . .
H17B H 0.403652 0.655710 0.481790 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3843(2) 0.74377(10) 0.3942(2) 0.0186(7) Uani 1 1 d . . . . .
C19 C 0.4482(3) 0.76641(10) 0.4542(2) 0.0214(7) Uani 1 1 d . . . . .
H19 H 0.508167 0.753289 0.473987 0.026 Uiso 1 1 calc R . . . .
C20 C 0.4243(3) 0.80819(11) 0.4852(2) 0.0261(8) Uani 1 1 d . . . . .
H20 H 0.467758 0.823588 0.526159 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3369(3) 0.82719(11) 0.4560(2) 0.0285(8) Uani 1 1 d . . . . .
H21 H 0.320561 0.855738 0.476991 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2733(3) 0.80493(12) 0.3966(2) 0.0305(8) Uani 1 1 d . . . . .
H22 H 0.213408 0.818197 0.376942 0.037 Uiso 1 1 calc R . . . .
C23 C 0.2966(3) 0.76317(11) 0.3654(2) 0.0241(7) Uani 1 1 d . . . . .
H23 H 0.252742 0.747915 0.324544 0.029 Uiso 1 1 calc R . . . .
C24 C 0.3147(2) 0.66568(10) 0.2953(2) 0.0180(6) Uani 1 1 d . . . . .
C25 C 0.2469(3) 0.64592(12) 0.3439(2) 0.0311(8) Uani 1 1 d . . . . .
H25 H 0.257375 0.645073 0.406283 0.037 Uiso 1 1 calc R . . . .
C26 C 0.1644(3) 0.62757(13) 0.3018(2) 0.0342(9) Uani 1 1 d . . . . .
H26 H 0.119155 0.613588 0.335356 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1474(3) 0.62933(11) 0.2123(2) 0.0272(8) Uani 1 1 d . . . . .
H27 H 0.089502 0.617407 0.184053 0.033 Uiso 1 1 calc R . . . .
C28 C 0.2141(3) 0.64843(11) 0.1628(2) 0.0262(8) Uani 1 1 d . . . . .
H28 H 0.202551 0.649422 0.100537 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2978(2) 0.66609(10) 0.2042(2) 0.0216(7) Uani 1 1 d . . . . .
H29 H 0.344328 0.678637 0.170033 0.026 Uiso 1 1 calc R . . . .
C30 C 0.7789(2) 0.84684(10) 0.2602(2) 0.0179(6) Uani 1 1 d . . . . .
C31 C 0.8069(3) 0.82034(11) 0.1919(2) 0.0248(7) Uani 1 1 d . . . . .
H31 H 0.769219 0.795364 0.171827 0.030 Uiso 1 1 calc R . . . .
C32 C 0.8897(3) 0.83069(12) 0.1538(2) 0.0301(8) Uani 1 1 d . . . . .
H32 H 0.908839 0.812883 0.107147 0.036 Uiso 1 1 calc R . . . .
C33 C 0.9450(3) 0.86694(12) 0.1835(2) 0.0307(8) Uani 1 1 d . . . . .
H33 H 1.002496 0.873566 0.157686 0.037 Uiso 1 1 calc R . . . .
C34 C 0.9171(3) 0.89345(12) 0.2502(2) 0.0272(8) Uani 1 1 d . . . . .
H34 H 0.954900 0.918443 0.269960 0.033 Uiso 1 1 calc R . . . .
C35 C 0.8338(2) 0.88355(11) 0.2884(2) 0.0212(7) Uani 1 1 d . . . . .
H35 H 0.814260 0.901933 0.334095 0.025 Uiso 1 1 calc R . . . .
C36 C 0.6557(2) 0.87310(10) 0.3933(2) 0.0172(6) Uani 1 1 d . . . . .
C37 C 0.6771(3) 0.86299(12) 0.4814(2) 0.0326(9) Uani 1 1 d . . . . .
H37 H 0.699648 0.834106 0.498414 0.039 Uiso 1 1 calc R . . . .
C38 C 0.6655(4) 0.89495(13) 0.5446(2) 0.0461(12) Uani 1 1 d . . . . .
H38 H 0.680648 0.887971 0.604959 0.055 Uiso 1 1 calc R . . . .
C39 C 0.6321(3) 0.93699(12) 0.5208(2) 0.0364(9) Uani 1 1 d . . . . .
H39 H 0.624007 0.958722 0.564692 0.044 Uiso 1 1 calc R . . . .
C40 C 0.6106(3) 0.94732(11) 0.4337(2) 0.0252(7) Uani 1 1 d . . . . .
H40 H 0.587967 0.976263 0.417156 0.030 Uiso 1 1 calc R . . . .
C41 C 0.6218(2) 0.91557(10) 0.3703(2) 0.0224(7) Uani 1 1 d . . . . .
H41 H 0.606226 0.922760 0.310045 0.027 Uiso 1 1 calc R . . . .
C42 C 0.5750(2) 0.84056(10) 0.22431(19) 0.0174(6) Uani 1 1 d . . . . .
H42A H 0.582156 0.870597 0.198902 0.021 Uiso 1 1 calc R . . . .
H42B H 0.579337 0.818385 0.176867 0.021 Uiso 1 1 calc R . . . .
C43 C 0.4768(2) 0.83695(11) 0.2596(2) 0.0201(7) Uani 1 1 d . . . . .
H43A H 0.464868 0.805460 0.274628 0.024 Uiso 1 1 calc R . . . .
H43B H 0.477214 0.854732 0.314248 0.024 Uiso 1 1 calc R . . . .
C44 C 0.3378(2) 0.82574(10) 0.15184(19) 0.0179(6) Uani 1 1 d . . . . .
C45 C 0.3435(2) 0.77811(11) 0.1432(2) 0.0224(7) Uani 1 1 d . . . . .
H45 H 0.393044 0.759319 0.169054 0.027 Uiso 1 1 calc R . . . .
C46 C 0.2645(3) 0.76519(12) 0.0912(2) 0.0268(8) Uani 1 1 d . . . . .
H46 H 0.249346 0.735461 0.073469 0.032 Uiso 1 1 calc R . . . .
C47 C 0.2079(2) 0.80350(11) 0.0674(2) 0.0230(7) Uani 1 1 d . . . . .
C48 C 0.1210(3) 0.80796(13) 0.0197(2) 0.0296(8) Uani 1 1 d . . . . .
C49 C 0.0793(2) 0.85080(13) 0.0054(2) 0.0280(8) Uani 1 1 d . . . . .
C50 C -0.0099(3) 0.86431(16) -0.0340(2) 0.0384(10) Uani 1 1 d . . . . .
H50 H -0.058544 0.845355 -0.060899 0.046 Uiso 1 1 calc R . . . .
C51 C -0.0150(3) 0.91031(16) -0.0271(2) 0.0417(11) Uani 1 1 d . . . . .
H51 H -0.067366 0.928777 -0.048328 0.050 Uiso 1 1 calc R . . . .
C52 C 0.0708(3) 0.92397(13) 0.0165(2) 0.0330(9) Uani 1 1 d . . . . .
C53 C 0.0749(3) 0.77126(13) -0.0260(3) 0.0358(13) Uani 0.612(7) 1 d . U P A 1
C58 C 0.0498(4) 0.77120(14) -0.1163(3) 0.0463(16) Uani 0.612(7) 1 d G U P A 1
H58 H 0.060680 0.796971 -0.150069 0.056 Uiso 0.612(7) 1 calc R . P A 1
C57 C 0.0089(4) 0.73343(17) -0.1571(2) 0.059(2) Uani 0.612(7) 1 d G U P A 1
H57 H -0.008225 0.733392 -0.218780 0.071 Uiso 0.612(7) 1 calc R . P A 1
C56 C -0.0070(4) 0.69573(14) -0.1076(3) 0.056(2) Uani 0.612(7) 1 d G U P A 1
H56 H -0.034985 0.669914 -0.135536 0.067 Uiso 0.612(7) 1 calc R . P A 1
C55 C 0.0180(4) 0.69578(13) -0.0174(3) 0.0482(17) Uani 0.612(7) 1 d G U P A 1
H55 H 0.007160 0.670013 0.016418 0.058 Uiso 0.612(7) 1 calc R . P A 1
C54 C 0.0590(3) 0.73355(15) 0.0234(2) 0.0389(14) Uani 0.612(7) 1 d G U P A 1
H54 H 0.076064 0.733592 0.085131 0.047 Uiso 0.612(7) 1 calc R . P A 1
C53A C 0.0584(6) 0.7635(2) -0.0017(4) 0.031(3) Uiso 0.388(7) 1 d . . P A 2
C58A C 0.0286(6) 0.7548(2) -0.0895(4) 0.039(3) Uiso 0.388(7) 1 d G . P A 2
H58A H 0.041911 0.775658 -0.133575 0.047 Uiso 0.388(7) 1 calc R . P A 2
C57A C -0.0207(6) 0.7157(3) -0.1127(4) 0.053(4) Uiso 0.388(7) 1 d G . P A 2
H57A H -0.041029 0.709795 -0.172721 0.063 Uiso 0.388(7) 1 calc R . P A 2
C56A C -0.0401(6) 0.6853(2) -0.0482(6) 0.063(4) Uiso 0.388(7) 1 d G . P A 2
H56A H -0.073811 0.658516 -0.064130 0.076 Uiso 0.388(7) 1 calc R . P A 2
C55A C -0.0103(6) 0.6939(2) 0.0395(5) 0.051(3) Uiso 0.388(7) 1 d G . P A 2
H55A H -0.023652 0.673100 0.083609 0.061 Uiso 0.388(7) 1 calc R . P A 2
C54A C 0.0389(6) 0.7330(2) 0.0628(4) 0.035(3) Uiso 0.388(7) 1 d G . P A 2
H54A H 0.059288 0.738963 0.122757 0.042 Uiso 0.388(7) 1 calc R . P A 2
B1 B 0.4873(3) 0.52094(11) 0.6512(2) 0.0190(8) Uani 1 1 d . . . . .
B2 B 0.2279(3) 0.88973(13) 0.0895(2) 0.0213(8) Uani 1 1 d . . . . .
Cl1D Cl 0.36486(19) 0.55575(11) 0.8950(2) 0.0393(9) Uiso 0.430(3) 1 d . . P B 4
Cl2D Cl 0.16342(19) 0.57361(13) 0.9214(3) 0.0512(9) Uiso 0.430(3) 1 d G . P B 4
C1D C 0.2437(2) 0.5441(3) 0.8610(5) 0.038(3) Uiso 0.430(3) 1 d G . P B 4
H1DA H 0.232350 0.511726 0.867305 0.045 Uiso 0.430(3) 1 calc R . P B 4
H1DB H 0.230585 0.551732 0.797951 0.045 Uiso 0.430(3) 1 calc R . P B 4
Cl1F Cl 0.3569(3) 0.55274(17) 0.9393(4) 0.0544(9) Uiso 0.262(3) 1 d . . P C 6
Cl2F Cl 0.1574(3) 0.57840(18) 0.8863(4) 0.0544(9) Uiso 0.262(3) 1 d G . P C 6
C1F C 0.2627(7) 0.5536(9) 0.8543(6) 0.0544(9) Uiso 0.262(3) 1 d G . P C 6
H1FA H 0.248087 0.522666 0.834883 0.065 Uiso 0.262(3) 1 calc R . P C 6
H1FB H 0.283836 0.570215 0.803609 0.065 Uiso 0.262(3) 1 calc R . P C 6
Cl1A Cl 0.88938(18) 0.69576(7) 0.1583(2) 0.0599(7) Uani 0.547(3) 1 d . . P D 1
Cl2A Cl 0.8752(2) 0.60962(6) 0.24698(18) 0.0359(6) Uani 0.547(3) 1 d G . P D 1
C1A C 0.8370(6) 0.66552(11) 0.2401(5) 0.045(2) Uani 0.547(3) 1 d G . P D 1
H1AA H 0.766283 0.666284 0.227430 0.054 Uiso 0.547(3) 1 calc R . P D 1
H1AB H 0.853380 0.680135 0.297678 0.054 Uiso 0.547(3) 1 calc R . P D 1
Cl1C Cl 0.8611(11) 0.6116(3) 0.2677(9) 0.0544(9) Uiso 0.165(3) 1 d . . P E 3
Cl2C Cl 0.8932(6) 0.7036(3) 0.2126(8) 0.0544(9) Uiso 0.165(3) 1 d G . P E 3
C1C C 0.8106(11) 0.6647(5) 0.248(3) 0.0544(9) Uiso 0.165(3) 1 d G . P E 3
H1CA H 0.785825 0.675835 0.302157 0.065 Uiso 0.165(3) 1 calc R . P E 3
H1CB H 0.755556 0.662204 0.202108 0.065 Uiso 0.165(3) 1 calc R . P E 3
Cl1E Cl 0.1259(4) 0.39234(11) 0.7838(3) 0.0440(16) Uiso 0.307(2) 1 d . . P F 5
Cl2E Cl 0.1251(3) 0.29649(10) 0.7457(3) 0.0428(9) Uiso 0.307(2) 1 d G . P F 5
C1E C 0.1912(6) 0.34645(19) 0.7492(15) 0.047(5) Uiso 0.307(2) 1 d G . P F 5
H1EA H 0.211006 0.352691 0.689890 0.056 Uiso 0.307(2) 1 calc R . P F 5
H1EB H 0.250158 0.342685 0.789780 0.056 Uiso 0.307(2) 1 calc R . P F 5
Cl1B Cl 0.6182(3) 0.44476(15) 0.0853(4) 0.0311(11) Uiso 0.288(2) 1 d . . P G 2
Cl2B Cl 0.8217(3) 0.43850(17) 0.0553(3) 0.0511(12) Uiso 0.288(2) 1 d G . P G 2
C1B C 0.7369(3) 0.4382(8) 0.1332(3) 0.060(5) Uiso 0.288(2) 1 d G . P G 2
H1BA H 0.752088 0.462560 0.175919 0.073 Uiso 0.288(2) 1 calc R . P G 2
H1BB H 0.741947 0.409648 0.165868 0.073 Uiso 0.288(2) 1 calc R . P G 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 Au2 3.13975(19) . ?
Au1 Cl3 2.2961(8) . ?
Au1 P1 2.2330(8) . ?
Au2 Cl2 2.3021(8) . ?
Au2 P2 2.2344(8) . ?
Cl1 C1 1.716(4) . ?
Cl4 C52 1.710(4) . ?
P1 C17 1.818(3) . ?
P1 C18 1.819(3) . ?
P1 C24 1.813(3) . ?
P2 C30 1.813(3) . ?
P2 C36 1.812(3) . ?
P2 C42 1.828(3) . ?
F1 B1 1.374(4) . ?
F2 B1 1.410(4) . ?
F3 B2 1.380(4) . ?
F4 B2 1.396(4) . ?
N1 C1 1.360(4) . ?
N1 C4 1.389(4) . ?
N1 B1 1.540(4) . ?
N2 C12 1.408(4) . ?
N2 C15 1.348(4) . ?
N2 B1 1.539(5) . ?
N3 H3 0.8800 . ?
N3 C15 1.325(4) . ?
N3 C16 1.461(4) . ?
N4 C49 1.392(5) . ?
N4 C52 1.361(4) . ?
N4 B2 1.528(5) . ?
N5 C44 1.354(4) . ?
N5 C47 1.400(4) . ?
N5 B2 1.543(4) . ?
N6 H6 0.8800 . ?
N6 C43 1.460(4) . ?
N6 C44 1.318(4) . ?
C1 C2 1.372(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.395(4) . ?
C4 C5 1.433(5) . ?
C5 C6 1.479(5) . ?
C5 C12 1.371(4) . ?
C6 C7 1.397(5) . ?
C6 C11 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.436(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.353(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.441(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.528(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.393(5) . ?
C18 C23 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 C29 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(4) . ?
C30 C35 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 C41 1.393(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.527(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.438(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.355(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.423(5) . ?
C47 C48 1.363(5) . ?
C48 C49 1.419(5) . ?
C48 C53 1.425(4) . ?
C48 C53A 1.612(6) . ?
C49 C50 1.393(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(6) . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C53A C58A 1.3900 . ?
C53A C54A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
Cl1D C1D 1.7598 . ?
Cl2D C1D 1.7604 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
Cl1F C1F 1.7598 . ?
Cl2F C1F 1.7599 . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
Cl1A C1A 1.7599 . ?
Cl2A C1A 1.7601 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
Cl1C C1C 1.7578 . ?
Cl2C C1C 1.7606 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
Cl1E C1E 1.7614 . ?
Cl2E C1E 1.7596 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
Cl1B C1B 1.7608 . ?
Cl2B C1B 1.7595 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 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
Cl3 Au1 Au2 82.53(2) . . ?
P1 Au1 Au2 102.29(2) . . ?
P1 Au1 Cl3 171.97(3) . . ?
Cl2 Au2 Au1 79.62(2) . . ?
P2 Au2 Au1 105.93(2) . . ?
P2 Au2 Cl2 174.45(3) . . ?
C17 P1 Au1 117.70(12) . . ?
C17 P1 C18 103.91(14) . . ?
C18 P1 Au1 109.88(10) . . ?
C24 P1 Au1 112.21(10) . . ?
C24 P1 C17 106.00(15) . . ?
C24 P1 C18 106.27(15) . . ?
C30 P2 Au2 112.06(10) . . ?
C30 P2 C42 103.48(14) . . ?
C36 P2 Au2 112.47(10) . . ?
C36 P2 C30 106.17(14) . . ?
C36 P2 C42 104.96(15) . . ?
C42 P2 Au2 116.74(10) . . ?
C1 N1 C4 106.4(3) . . ?
C1 N1 B1 128.7(3) . . ?
C4 N1 B1 124.7(3) . . ?
C12 N2 B1 125.2(3) . . ?
C15 N2 C12 108.0(3) . . ?
C15 N2 B1 126.2(3) . . ?
C15 N3 H3 117.6 . . ?
C15 N3 C16 124.8(3) . . ?
C16 N3 H3 117.6 . . ?
C49 N4 B2 126.9(3) . . ?
C52 N4 C49 106.5(3) . . ?
C52 N4 B2 126.5(3) . . ?
C44 N5 C47 108.0(3) . . ?
C44 N5 B2 126.1(3) . . ?
C47 N5 B2 125.8(3) . . ?
C43 N6 H6 118.2 . . ?
C44 N6 H6 118.2 . . ?
C44 N6 C43 123.5(3) . . ?
N1 C1 Cl1 121.4(2) . . ?
N1 C1 C2 111.4(3) . . ?
C2 C1 Cl1 127.2(3) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.1(3) . . ?
C3 C2 H2 126.9 . . ?
C2 C3 H3A 126.1 . . ?
C2 C3 C4 107.8(3) . . ?
C4 C3 H3A 126.1 . . ?
N1 C4 C3 108.2(3) . . ?
N1 C4 C5 121.1(3) . . ?
C3 C4 C5 130.5(3) . . ?
C4 C5 C6 119.0(3) . . ?
C12 C5 C4 119.5(3) . . ?
C12 C5 C6 121.5(3) . . ?
C7 C6 C5 120.4(3) . . ?
C11 C6 C5 121.2(3) . . ?
C11 C6 C7 118.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C13 106.9(3) . . ?
C5 C12 N2 120.9(3) . . ?
C5 C12 C13 132.2(3) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 C12 108.7(3) . . ?
C14 C13 H13 125.6 . . ?
C13 C14 H14 126.6 . . ?
C13 C14 C15 106.7(3) . . ?
C15 C14 H14 126.6 . . ?
N2 C15 C14 109.6(3) . . ?
N3 C15 N2 122.0(3) . . ?
N3 C15 C14 128.4(3) . . ?
N3 C16 H16A 109.3 . . ?
N3 C16 H16B 109.3 . . ?
N3 C16 C17 111.6(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
P1 C17 H17A 109.1 . . ?
P1 C17 H17B 109.1 . . ?
C16 C17 P1 112.6(2) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 P1 118.8(3) . . ?
C23 C18 P1 121.3(2) . . ?
C23 C18 C19 119.6(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C25 C24 P1 121.4(2) . . ?
C29 C24 P1 119.9(2) . . ?
C29 C24 C25 118.7(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 P2 118.2(3) . . ?
C35 C30 P2 122.0(2) . . ?
C35 C30 C31 119.8(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P2 119.4(2) . . ?
C37 C36 C41 118.9(3) . . ?
C41 C36 P2 121.7(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
P2 C42 H42A 109.4 . . ?
P2 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 P2 111.3(2) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N6 C43 C42 112.4(3) . . ?
N6 C43 H43A 109.1 . . ?
N6 C43 H43B 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
N5 C44 C45 109.1(3) . . ?
N6 C44 N5 122.9(3) . . ?
N6 C44 C45 128.0(3) . . ?
C44 C45 H45 126.6 . . ?
C46 C45 C44 106.8(3) . . ?
C46 C45 H45 126.6 . . ?
C45 C46 H46 125.6 . . ?
C45 C46 C47 108.7(3) . . ?
C47 C46 H46 125.6 . . ?
N5 C47 C46 107.3(3) . . ?
C48 C47 N5 121.3(3) . . ?
C48 C47 C46 131.4(3) . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 C53 121.7(4) . . ?
C47 C48 C53A 117.8(4) . . ?
C49 C48 C53 117.7(4) . . ?
C49 C48 C53A 120.7(4) . . ?
N4 C49 C48 119.8(3) . . ?
N4 C49 C50 108.2(3) . . ?
C50 C49 C48 131.9(4) . . ?
C49 C50 H50 126.0 . . ?
C51 C50 C49 107.9(4) . . ?
C51 C50 H50 126.0 . . ?
C50 C51 H51 126.8 . . ?
C52 C51 C50 106.5(3) . . ?
C52 C51 H51 126.8 . . ?
N4 C52 Cl4 119.8(3) . . ?
N4 C52 C51 110.8(4) . . ?
C51 C52 Cl4 129.3(3) . . ?
C58 C53 C48 123.1(3) . . ?
C58 C53 C54 120.0 . . ?
C54 C53 C48 116.8(3) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C58A C53A C48 117.2(4) . . ?
C58A C53A C54A 120.0 . . ?
C54A C53A C48 122.7(4) . . ?
C53A C58A H58A 120.0 . . ?
C53A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
F1 B1 F2 109.3(3) . . ?
F1 B1 N1 112.6(3) . . ?
F1 B1 N2 110.5(3) . . ?
F2 B1 N1 109.3(3) . . ?
F2 B1 N2 109.0(3) . . ?
N2 B1 N1 106.0(3) . . ?
F3 B2 F4 109.8(3) . . ?
F3 B2 N4 112.2(3) . . ?
F3 B2 N5 109.6(3) . . ?
F4 B2 N4 110.6(3) . . ?
F4 B2 N5 108.9(3) . . ?
N4 B2 N5 105.6(3) . . ?
Cl1D C1D Cl2D 113.0 . . ?
Cl1D C1D H1DA 109.0 . . ?
Cl1D C1D H1DB 109.0 . . ?
Cl2D C1D H1DA 109.0 . . ?
Cl2D C1D H1DB 109.0 . . ?
H1DA C1D H1DB 107.8 . . ?
Cl1F C1F Cl2F 112.9 . . ?
Cl1F C1F H1FA 109.0 . . ?
Cl1F C1F H1FB 109.0 . . ?
Cl2F C1F H1FA 109.0 . . ?
Cl2F C1F H1FB 109.0 . . ?
H1FA C1F H1FB 107.8 . . ?
Cl1A C1A Cl2A 112.9 . . ?
Cl1A C1A H1AA 109.0 . . ?
Cl1A C1A H1AB 109.0 . . ?
Cl2A C1A H1AA 109.0 . . ?
Cl2A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
Cl1C C1C Cl2C 112.9 . . ?
Cl1C C1C H1CA 109.0 . . ?
Cl1C C1C H1CB 109.0 . . ?
Cl2C C1C H1CA 109.0 . . ?
Cl2C C1C H1CB 109.0 . . ?
H1CA C1C H1CB 107.8 . . ?
Cl1E C1E H1EA 109.0 . . ?
Cl1E C1E H1EB 109.0 . . ?
Cl2E C1E Cl1E 112.9 . . ?
Cl2E C1E H1EA 109.0 . . ?
Cl2E C1E H1EB 109.0 . . ?
H1EA C1E H1EB 107.8 . . ?
Cl1B C1B H1BA 109.0 . . ?
Cl1B C1B H1BB 109.0 . . ?
Cl2B C1B Cl1B 112.9 . . ?
Cl2B C1B H1BA 109.0 . . ?
Cl2B C1B H1BB 109.0 . . ?
H1BA C1B H1BB 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 F4 0.88 2.18 2.932(4) 143.5 4_576 yes
N6 H6 F2 0.88 2.04 2.841(3) 150.6 4_575 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C17 C16 -61.6(3) . . . . ?
Au1 P1 C18 C19 -71.4(2) . . . . ?
Au1 P1 C18 C23 103.5(3) . . . . ?
Au1 P1 C24 C25 165.6(3) . . . . ?
Au1 P1 C24 C29 -15.5(3) . . . . ?
Au2 P2 C30 C31 58.5(3) . . . . ?
Au2 P2 C30 C35 -119.9(2) . . . . ?
Au2 P2 C36 C37 17.1(3) . . . . ?
Au2 P2 C36 C41 -162.8(2) . . . . ?
Au2 P2 C42 C43 66.6(2) . . . . ?
Cl1 C1 C2 C3 178.6(3) . . . . ?
P1 C18 C19 C20 175.0(2) . . . . ?
P1 C18 C23 C22 -174.8(3) . . . . ?
P1 C24 C25 C26 178.4(3) . . . . ?
P1 C24 C29 C28 -177.0(3) . . . . ?
P2 C30 C31 C32 -177.8(3) . . . . ?
P2 C30 C35 C34 177.3(3) . . . . ?
P2 C36 C37 C38 179.5(3) . . . . ?
P2 C36 C41 C40 -179.4(3) . . . . ?
P2 C42 C43 N6 169.2(2) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C4 C5 C6 177.4(3) . . . . ?
N1 C4 C5 C12 -3.5(4) . . . . ?
N2 C12 C13 C14 -1.8(4) . . . . ?
N3 C16 C17 P1 -166.4(2) . . . . ?
N4 C49 C50 C51 0.5(4) . . . . ?
N5 C44 C45 C46 -0.7(4) . . . . ?
N5 C47 C48 C49 1.2(5) . . . . ?
N5 C47 C48 C53 173.5(4) . . . . ?
N5 C47 C48 C53A -166.2(4) . . . . ?
N6 C44 C45 C46 -179.9(3) . . . . ?
C1 N1 C4 C3 0.3(3) . . . . ?
C1 N1 C4 C5 177.7(3) . . . . ?
C1 N1 B1 F1 -48.6(4) . . . . ?
C1 N1 B1 F2 73.1(4) . . . . ?
C1 N1 B1 N2 -169.5(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 N1 0.0(4) . . . . ?
C2 C3 C4 C5 -177.1(3) . . . . ?
C3 C4 C5 C6 -5.8(5) . . . . ?
C3 C4 C5 C12 173.3(3) . . . . ?
C4 N1 C1 Cl1 -178.8(2) . . . . ?
C4 N1 C1 C2 -0.5(4) . . . . ?
C4 N1 B1 F1 136.4(3) . . . . ?
C4 N1 B1 F2 -101.9(3) . . . . ?
C4 N1 B1 N2 15.5(4) . . . . ?
C4 C5 C6 C7 -51.8(4) . . . . ?
C4 C5 C6 C11 127.7(3) . . . . ?
C4 C5 C12 N2 1.1(4) . . . . ?
C4 C5 C12 C13 -177.2(3) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C5 C6 C11 C10 179.9(3) . . . . ?
C5 C12 C13 C14 176.7(3) . . . . ?
C6 C5 C12 N2 -179.8(3) . . . . ?
C6 C5 C12 C13 1.9(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C6 C11 C10 -0.6(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C6 0.7(6) . . . . ?
C11 C6 C7 C8 0.2(5) . . . . ?
C12 N2 C15 N3 -179.8(3) . . . . ?
C12 N2 C15 C14 -0.9(3) . . . . ?
C12 N2 B1 F1 -140.4(3) . . . . ?
C12 N2 B1 F2 99.5(3) . . . . ?
C12 N2 B1 N1 -18.1(4) . . . . ?
C12 C5 C6 C7 129.1(3) . . . . ?
C12 C5 C6 C11 -51.4(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 N2 -0.2(4) . . . . ?
C13 C14 C15 N3 178.6(3) . . . . ?
C15 N2 C12 C5 -177.0(3) . . . . ?
C15 N2 C12 C13 1.6(3) . . . . ?
C15 N2 B1 F1 49.5(4) . . . . ?
C15 N2 B1 F2 -70.6(4) . . . . ?
C15 N2 B1 N1 171.8(3) . . . . ?
C15 N3 C16 C17 -102.3(4) . . . . ?
C16 N3 C15 N2 -176.6(3) . . . . ?
C16 N3 C15 C14 4.7(5) . . . . ?
C17 P1 C18 C19 55.4(3) . . . . ?
C17 P1 C18 C23 -129.8(3) . . . . ?
C17 P1 C24 C25 35.8(3) . . . . ?
C17 P1 C24 C29 -145.3(3) . . . . ?
C18 P1 C17 C16 176.7(2) . . . . ?
C18 P1 C24 C25 -74.3(3) . . . . ?
C18 P1 C24 C29 104.6(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C18 C23 C22 0.0(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C18 0.0(5) . . . . ?
C23 C18 C19 C20 0.1(5) . . . . ?
C24 P1 C17 C16 64.9(3) . . . . ?
C24 P1 C18 C19 167.0(2) . . . . ?
C24 P1 C18 C23 -18.2(3) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C24 C29 C28 1.9(5) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C24 -1.4(5) . . . . ?
C29 C24 C25 C26 -0.6(5) . . . . ?
C30 P2 C36 C37 -105.8(3) . . . . ?
C30 P2 C36 C41 74.3(3) . . . . ?
C30 P2 C42 C43 -169.8(2) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C30 C35 C34 -1.2(5) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C30 0.5(5) . . . . ?
C35 C30 C31 C32 0.7(5) . . . . ?
C36 P2 C30 C31 -178.3(2) . . . . ?
C36 P2 C30 C35 3.2(3) . . . . ?
C36 P2 C42 C43 -58.7(2) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C36 C41 C40 0.7(5) . . . . ?
C37 C38 C39 C40 -0.3(7) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C40 C41 C36 -0.6(5) . . . . ?
C41 C36 C37 C38 -0.6(6) . . . . ?
C42 P2 C30 C31 -68.1(3) . . . . ?
C42 P2 C30 C35 113.4(3) . . . . ?
C42 P2 C36 C37 145.0(3) . . . . ?
C42 P2 C36 C41 -34.9(3) . . . . ?
C43 N6 C44 N5 168.8(3) . . . . ?
C43 N6 C44 C45 -12.0(5) . . . . ?
C44 N5 C47 C46 -2.3(4) . . . . ?
C44 N5 C47 C48 176.6(3) . . . . ?
C44 N5 B2 F3 -55.5(4) . . . . ?
C44 N5 B2 F4 64.5(4) . . . . ?
C44 N5 B2 N4 -176.6(3) . . . . ?
C44 N6 C43 C42 106.1(3) . . . . ?
C44 C45 C46 C47 -0.8(4) . . . . ?
C45 C46 C47 N5 1.9(4) . . . . ?
C45 C46 C47 C48 -176.9(4) . . . . ?
C46 C47 C48 C49 179.8(4) . . . . ?
C46 C47 C48 C53 -7.9(7) . . . . ?
C46 C47 C48 C53A 12.4(6) . . . . ?
C47 N5 C44 N6 -178.8(3) . . . . ?
C47 N5 C44 C45 1.9(3) . . . . ?
C47 N5 B2 F3 128.8(3) . . . . ?
C47 N5 B2 F4 -111.2(3) . . . . ?
C47 N5 B2 N4 7.7(4) . . . . ?
C47 C48 C49 N4 2.5(5) . . . . ?
C47 C48 C49 C50 -174.3(4) . . . . ?
C47 C48 C53 C58 -121.3(4) . . . . ?
C47 C48 C53 C54 55.8(5) . . . . ?
C47 C48 C53A C58A -125.2(5) . . . . ?
C47 C48 C53A C54A 50.9(6) . . . . ?
C48 C49 C50 C51 177.6(4) . . . . ?
C48 C53 C58 C57 177.1(5) . . . . ?
C48 C53 C54 C55 -177.3(4) . . . . ?
C48 C53A C58A C57A 176.2(7) . . . . ?
C48 C53A C54A C55A -176.0(7) . . . . ?
C49 N4 C52 Cl4 -179.7(2) . . . . ?
C49 N4 C52 C51 0.5(4) . . . . ?
C49 N4 B2 F3 -123.1(3) . . . . ?
C49 N4 B2 F4 113.9(3) . . . . ?
C49 N4 B2 N5 -3.8(4) . . . . ?
C49 C48 C53 C58 51.1(5) . . . . ?
C49 C48 C53 C54 -131.7(3) . . . . ?
C49 C48 C53A C58A 67.4(6) . . . . ?
C49 C48 C53A C54A -116.5(5) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C50 C51 C52 Cl4 180.0(3) . . . . ?
C50 C51 C52 N4 -0.2(4) . . . . ?
C52 N4 C49 C48 -178.1(3) . . . . ?
C52 N4 C49 C50 -0.6(4) . . . . ?
C52 N4 B2 F3 53.7(4) . . . . ?
C52 N4 B2 F4 -69.3(4) . . . . ?
C52 N4 B2 N5 173.0(3) . . . . ?
C53 C48 C49 N4 -170.0(4) . . . . ?
C53 C48 C49 C50 13.1(6) . . . . ?
C53 C58 C57 C56 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C53A C48 C49 N4 169.5(4) . . . . ?
C53A C48 C49 C50 -7.3(6) . . . . ?
C53A C58A C57A C56A 0.0 . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C56A C55A C54A C53A 0.0 . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
B1 N1 C1 Cl1 5.6(4) . . . . ?
B1 N1 C1 C2 -176.2(3) . . . . ?
B1 N1 C4 C3 176.2(3) . . . . ?
B1 N1 C4 C5 -6.4(4) . . . . ?
B1 N2 C12 C5 11.4(5) . . . . ?
B1 N2 C12 C13 -170.0(3) . . . . ?
B1 N2 C15 N3 -8.3(5) . . . . ?
B1 N2 C15 C14 170.6(3) . . . . ?
B2 N4 C49 C48 -0.7(5) . . . . ?
B2 N4 C49 C50 176.8(3) . . . . ?
B2 N4 C52 Cl4 3.0(5) . . . . ?
B2 N4 C52 C51 -176.9(3) . . . . ?
B2 N5 C44 N6 4.8(5) . . . . ?
B2 N5 C44 C45 -174.5(3) . . . . ?
B2 N5 C47 C46 174.0(3) . . . . ?
B2 N5 C47 C48 -7.0(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
