# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ag_ag_488
_database_code_depnum_ccdc_archive 'CCDC 1988175'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_ag_ag_488           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.16 Report
RESPONSE: There is unresolved disorder causing high noise peaks in the diff map.
;
# Added during the CSD deposition process: Wednesday 04 March 2020 01:16 PM
# end Validation Reply Form

_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au Br4, C20 H13 N2'
_chemical_formula_sum            'C20 H13 Au Br4 N2'
_chemical_formula_weight         797.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         AuBr4C20N2H12
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.2134(2)
_cell_length_b                   12.0436(3)
_cell_length_c                   13.6068(4)
_cell_angle_alpha                113.303(3)
_cell_angle_beta                 94.230(2)
_cell_angle_gamma                100.284(2)
_cell_volume                     1054.50(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.3580
_cell_measurement_theta_min      2.9090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.562
_exptl_absorpt_correction_T_max  0.06499
_exptl_absorpt_correction_T_min  0.02859
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47154
_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         33.141
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.87 124.13   0.50   10.00    --  -44.12  73.79  57.05  416
  2  ω    -83.87 124.13   0.50   10.00    --  -44.12  73.79-153.15  416
  3  ω    -81.50 126.50   0.50   10.00    --  -41.74  73.79 -58.67  416
  4  ω    -81.77 123.73   0.50   10.00    --  -43.02  73.79 134.24  411
  5  ω    -81.77 123.73   0.50   10.00    --  -43.02  73.79  14.24  411
  6  ω    -81.77 124.23   0.50   10.00    --  -43.02  73.79-105.76  412
  7  ω    -22.17 183.83   0.50   10.00    --   16.59  73.79  94.24  412
  8  ω    -83.87 124.13   0.50   10.00    --  -44.12  73.79 100.25  416
  9  ω    -81.77 123.73   0.50   10.00    --  -43.02  73.79 -25.76  411
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198200000
_diffrn_orient_matrix_UB_12      0.0374852000
_diffrn_orient_matrix_UB_13      -0.0268185000
_diffrn_orient_matrix_UB_21      -0.0891506000
_diffrn_orient_matrix_UB_22      -0.0420123000
_diffrn_orient_matrix_UB_23      -0.0259140000
_diffrn_orient_matrix_UB_31      -0.0436841000
_diffrn_orient_matrix_UB_32      0.0341292000
_diffrn_orient_matrix_UB_33      0.0437626000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6509
_reflns_number_total             8013
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         4.319
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.035
_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)+(0.0578P)²+2.9429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99685(18)
 0.00315(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), N008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E),
 C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q)
;
_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
Au01 Au 0.38457(3) 0.11875(2) 0.77318(2) 0.03229(6) Uani 1 1 d . . . A 1
Br02 Br 0.14284(8) -0.03102(5) 0.62540(4) 0.04577(13) Uani 1 1 d . . . A 1
Br03 Br 0.55905(9) 0.16349(6) 0.64391(5) 0.04739(13) Uani 1 1 d . . . A 1
Br04 Br 0.20133(9) 0.07972(6) 0.90426(4) 0.04936(14) Uani 1 1 d . . . A 1
Br05 Br 0.63823(9) 0.26259(6) 0.91857(5) 0.05176(15) Uani 1 1 d . . . A 1
C006 C 0.2039(6) 0.4733(4) 0.3299(4) 0.0315(8) Uani 1 1 d . . . B 1
C007 C 0.1965(8) 0.4775(5) 0.2277(4) 0.0370(9) Uani 1 1 d . . . B 1
H007 H 0.265980 0.546227 0.220849 0.044 Uiso 1 1 calc R . . B 1
N008 N 0.4701(6) 0.7084(4) 0.7030(3) 0.0348(8) Uani 1 1 d . . . B 1
H008 H 0.401352 0.637515 0.692893 0.042 Uiso 1 1 calc R . . B 1
N009 N 0.2899(6) 0.4866(4) 0.7159(3) 0.0355(8) Uani 1 1 d . . . B 1
C00A C 0.6615(8) 0.9020(5) 0.8230(4) 0.0398(10) Uani 1 1 d . . . B 1
H00A H 0.715003 0.958467 0.893358 0.048 Uiso 1 1 calc R . . B 1
C00B C 0.6951(7) 0.9308(5) 0.7356(4) 0.0375(10) Uani 1 1 d . . . B 1
H00B H 0.774547 1.006309 0.747534 0.045 Uiso 1 1 calc R . . B 1
C00C C -0.0116(7) 0.2705(5) 0.2471(4) 0.0360(9) Uani 1 1 d . . . B 1
H00C H -0.081954 0.201137 0.252631 0.043 Uiso 1 1 calc R . . B 1
C00D C 0.0967(7) 0.3670(4) 0.3382(4) 0.0315(8) Uani 1 1 d . . . B 1
C00E C 0.0644(8) 0.2937(5) 0.6706(5) 0.0393(10) Uani 1 1 d . . . B 1
H00E H -0.022718 0.224895 0.618765 0.047 Uiso 1 1 calc R . . B 1
C00F C 0.1647(7) 0.3846(5) 0.6432(4) 0.0334(9) Uani 1 1 d . . . B 1
C00G C 0.1329(7) 0.3738(4) 0.5343(4) 0.0334(9) Uani 1 1 d . . . B 1
C00H C 0.3987(7) 0.6437(4) 0.5107(4) 0.0319(8) Uani 1 1 d . . . B 1
C00I C 0.0862(8) 0.3798(5) 0.1382(4) 0.0414(11) Uani 1 1 d . . . B 1
H00I H 0.080022 0.383000 0.070826 0.050 Uiso 1 1 calc R . . B 1
C00J C 0.4961(7) 0.7351(4) 0.6155(4) 0.0328(8) Uani 1 1 d . . . B 1
C00K C 0.2301(9) 0.4097(5) 0.8511(5) 0.0429(11) Uani 1 1 d . . . B 1
H00K H 0.256377 0.420353 0.922610 0.051 Uiso 1 1 calc R . . B 1
C00L C 0.6118(7) 0.8485(5) 0.6314(4) 0.0361(9) Uani 1 1 d . . . B 1
H00L H 0.632402 0.868337 0.572994 0.043 Uiso 1 1 calc R . . B 1
C00M C -0.0166(8) 0.2760(5) 0.1480(4) 0.0407(10) Uani 1 1 d . . . B 1
H00M H -0.089189 0.209804 0.086764 0.049 Uiso 1 1 calc R . . B 1
C00N C 0.0977(9) 0.3083(6) 0.7774(5) 0.0442(12) Uani 1 1 d . . . B 1
H00N H 0.031086 0.250189 0.798608 0.053 Uiso 1 1 calc R . . B 1
C00O C 0.3245(8) 0.4962(5) 0.8174(4) 0.0395(10) Uani 1 1 d . . . B 1
H00O H 0.415748 0.563767 0.867576 0.047 Uiso 1 1 calc R . . B 1
C00P C 0.1078(7) 0.3654(4) 0.4437(4) 0.0335(9) Uani 1 1 d . . . B 1
C00Q C 0.5486(8) 0.7897(5) 0.8037(4) 0.0396(10) Uani 1 1 d . . . B 1
H00Q H 0.526032 0.769268 0.861625 0.047 Uiso 1 1 calc R . . B 1
C00R C 0.3160(7) 0.5708(5) 0.4256(4) 0.0350(9) Uani 1 1 d . . . 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
Au01 Br02 2.4141(6) . ?
Au01 Br03 2.4088(6) . ?
Au01 Br04 2.4368(6) . ?
Au01 Br05 2.4259(6) . ?
C006 C007 1.408(7) . ?
C006 C00D 1.423(7) . ?
C006 C00R 1.423(7) . ?
C007 H007 0.9300 . ?
C007 C00I 1.375(8) . ?
N008 H008 0.8600 . ?
N008 C00J 1.367(6) . ?
N008 C00Q 1.336(7) . ?
N009 C00F 1.347(7) . ?
N009 C00O 1.341(6) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.389(7) . ?
C00A C00Q 1.363(8) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.380(7) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.375(7) . ?
C00C C00M 1.375(7) . ?
C00D C00P 1.439(7) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.394(7) . ?
C00E C00N 1.389(8) . ?
C00F C00G 1.432(7) . ?
C00G C00P 1.194(7) . ?
C00H C00J 1.439(7) . ?
C00H C00R 1.172(7) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.395(8) . ?
C00J C00L 1.394(7) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.372(9) . ?
C00K C00O 1.388(8) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00Q H00Q 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br02 Au01 Br04 90.72(2) . . ?
Br02 Au01 Br05 177.18(2) . . ?
Br03 Au01 Br02 89.24(2) . . ?
Br03 Au01 Br04 177.76(2) . . ?
Br03 Au01 Br05 89.72(2) . . ?
Br05 Au01 Br04 90.43(2) . . ?
C007 C006 C00D 119.0(4) . . ?
C007 C006 C00R 122.8(4) . . ?
C00D C006 C00R 118.2(4) . . ?
C006 C007 H007 120.1 . . ?
C00I C007 C006 119.9(5) . . ?
C00I C007 H007 120.1 . . ?
C00J N008 H008 119.2 . . ?
C00Q N008 H008 119.2 . . ?
C00Q N008 C00J 121.7(4) . . ?
C00O N009 C00F 117.5(4) . . ?
C00B C00A H00A 120.6 . . ?
C00Q C00A H00A 120.6 . . ?
C00Q C00A C00B 118.9(5) . . ?
C00A C00B H00B 119.7 . . ?
C00L C00B C00A 120.7(5) . . ?
C00L C00B H00B 119.7 . . ?
C00D C00C H00C 119.8 . . ?
C00D C00C C00M 120.4(5) . . ?
C00M C00C H00C 119.8 . . ?
C006 C00D C00P 117.7(4) . . ?
C00C C00D C006 119.8(4) . . ?
C00C C00D C00P 122.5(4) . . ?
C00F C00E H00E 120.8 . . ?
C00N C00E H00E 120.8 . . ?
C00N C00E C00F 118.3(5) . . ?
N009 C00F C00E 122.9(5) . . ?
N009 C00F C00G 116.9(4) . . ?
C00E C00F C00G 120.1(5) . . ?
C00P C00G C00F 179.4(6) . . ?
C00R C00H C00J 178.4(5) . . ?
C007 C00I H00I 119.9 . . ?
C007 C00I C00M 120.2(5) . . ?
C00M C00I H00I 119.9 . . ?
N008 C00J C00H 117.6(4) . . ?
N008 C00J C00L 119.3(4) . . ?
C00L C00J C00H 123.2(4) . . ?
C00N C00K H00K 120.5 . . ?
C00N C00K C00O 119.1(5) . . ?
C00O C00K H00K 120.5 . . ?
C00B C00L C00J 118.5(5) . . ?
C00B C00L H00L 120.7 . . ?
C00J C00L H00L 120.7 . . ?
C00C C00M C00I 120.7(5) . . ?
C00C C00M H00M 119.6 . . ?
C00I C00M H00M 119.6 . . ?
C00E C00N H00N 120.4 . . ?
C00K C00N C00E 119.1(5) . . ?
C00K C00N H00N 120.4 . . ?
N009 C00O C00K 123.0(5) . . ?
N009 C00O H00O 118.5 . . ?
C00K C00O H00O 118.5 . . ?
C00G C00P C00D 173.3(5) . . ?
N008 C00Q C00A 121.0(5) . . ?
N008 C00Q H00Q 119.5 . . ?
C00A C00Q H00Q 119.5 . . ?
C00H C00R C006 172.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.515
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99685(18)
2 0.00315(18)

####################################################################### 
# 
# 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_acr12-108_soe
_database_code_depnum_ccdc_archive 'CCDC 1988178'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_acr12-108_soe       
;
PROBLEM: Hirshfeld Test Diff for    N00E     --C6       .        8.0 s.u.
RESPONSE: The complex is disordered by rotation.
;
# Added during the CSD deposition process: Tuesday 17 March 2020 09:00 AM
# end Validation Reply Form

_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C19.84 H12 Au N2), 0.72(C H2 Cl2), B F4'
_chemical_formula_sum            'C20.64 H13.44 Au B Cl1.44 F4 N2'
_chemical_formula_weight         624.28
_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'

_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                   6.9430(4)
_cell_length_b                   14.1421(9)
_cell_length_c                   21.3969(14)
_cell_angle_alpha                85.536(2)
_cell_angle_beta                 86.970(2)
_cell_angle_gamma                78.487(2)
_cell_volume                     2050.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.157
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    7.406
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1364 before and 0.0549 after correction. 
The Ratio of minimum to maximum transmission is 0.7289. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1183
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.7289
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5740
_reflns_number_total             7250
_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 AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7250
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.056
_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)+(0.0333P)²+6.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C3-C0AA
 1.2 with sigma of 0.02
 C3-N00E
 1.4 with sigma of 0.02
 C1-C00D
 1.4 with sigma of 0.02
 C5-C00G
 1.4 with sigma of 0.02
 C2-C1 = C5-C4
 1.2 with sigma of 0.02
 C9-C1AA
 1.21 with sigma of 0.02
 C1AA-C010 = C9-C00N
 1.4 with sigma of 0.03
 Cl2-C2AA = Cl0A-C2AA
 1.75 with sigma of 0.02
 C3-N00E \\sim C0AA-N00I
 with sigma of 0.02
 C1-C00D \\sim C6-C2
 with sigma of 0.02
 C5-C00G \\sim C4-C00F
 with sigma of 0.02
 C9-C00N \\sim C1AA-C010
 with sigma of 0.01
 Cl2-C2AA \\sim Cl0A-C2AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(Au11) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(B01J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) = Uanis(C0AA) = Uanis(Au00)
Uanis(C1) = Uanis(Au2) = Uanis(C2)
Uanis(C4) = Uanis(C5) = Uanis(Au1)
4. Rigid body (RIGU) restrains
 Cl2, C2AA, Cl0A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Au00)+Sof(C0AA)+Sof(C3)]+1*[Sof(Au1)+Sof(C4)+Sof(C5)]+1*[Sof(Au2)+
 Sof(C1)+Sof(C2)]=1 with esd of 0.001
 Sof(C0AA)=Sof(C3)=1-FVAR(1)
 Sof(Au00)=FVAR(1)
 Sof(C4)=Sof(C5)=1-FVAR(2)
 Sof(Au1)=FVAR(2)
 Sof(C1)=Sof(C2)=1-FVAR(3)
 Sof(Au2)=FVAR(3)
 Sof(Au11)=1-FVAR(4)
 Sof(Au01)=Sof(C1AA)=Sof(C9)=FVAR(4)
 Sof(Cl0A)=Sof(Cl2)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=0.5*FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C01K(H01B,H01D), C2AA(H2AA,H2AB)
6.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01A),
 C01C(H01C), C01E(H01E), C01I(H01I), C16(H16), C17(H17), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.61895(3) 0.24356(2) 0.82156(2) 0.03878(10) Uani 0.9199(12) 1 d . . P
A 1
Au00 Au 0.10985(9) 0.21613(4) 0.73944(3) 0.0322(2) Uani 0.3847(11) 1 d . . P B
1
Au1 Au -0.07842(10) 0.44824(5) 0.73635(4) 0.0326(3) Uani 0.3318(11) 1 d . . P C
3
Au2 Au 0.02987(12) 0.32025(6) 0.86970(4) 0.0314(3) Uani 0.2838(11) 1 d . . P D
4
Cl00 Cl 0.4058(3) 0.80370(12) 0.75835(8) 0.0638(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3765(5) 0.94491(19) 0.65205(11) 0.1208(11) Uani 1 1 d . . . . .
F008 F 0.1582(7) 0.8372(3) 0.9982(2) 0.0874(15) Uani 1 1 d . . . . .
N009 N 0.7392(7) 0.1018(4) 0.8182(3) 0.0442(12) Uani 1 1 d . . . . .
F00A F 0.2771(7) 0.7726(3) 0.90798(18) 0.0775(13) Uani 1 1 d . . . . .
N00B N 0.4909(7) 0.3831(4) 0.8283(2) 0.0434(12) Uani 1 1 d . . . . .
F00C F 0.2915(8) 0.6764(3) 0.9959(2) 0.0922(16) Uani 1 1 d . . . . .
C00D C -0.0869(7) 0.4622(3) 0.8735(2) 0.0288(12) Uani 1 1 d D . . . .
N00E N 0.2011(7) 0.1370(3) 0.8175(2) 0.0445(13) Uani 1 1 d D . . . .
C00F C -0.1257(7) 0.5170(4) 0.8184(2) 0.0279(11) Uani 1 1 d D . . . .
C00G C -0.0414(7) 0.3872(4) 0.6546(2) 0.0275(11) Uani 1 1 d D . . . .
N00I N 0.0263(7) 0.2895(4) 0.6555(2) 0.0466(13) Uani 1 1 d D . . . .
F00J F 0.4753(8) 0.7903(4) 0.9800(3) 0.117(2) Uani 1 1 d . . . . .
F00K F 1.0063(10) 0.7138(5) 0.7007(3) 0.131(2) Uani 1 1 d . . . . .
C00L C 0.6208(9) 0.1603(5) 0.6642(3) 0.0428(15) Uani 1 1 d . . . . .
C00N C 0.4297(8) 0.4414(4) 0.7766(3) 0.0391(14) Uani 1 1 d D . . . .
C00O C 0.2935(8) 0.0409(4) 0.8160(3) 0.0364(13) Uani 1 1 d . . . . .
H00O H 0.316710 0.011327 0.777220 0.044 Uiso 1 1 calc R . . . .
C00P C 0.6782(9) 0.1170(5) 0.7075(4) 0.0444(16) Uani 1 1 d . . . . .
C00Q C -0.0781(8) 0.3934(4) 0.5432(3) 0.0417(14) Uani 1 1 d . . . . .
H00Q H -0.114453 0.429862 0.504971 0.050 Uiso 1 1 calc R . . . .
C00R C 0.7517(8) 0.0566(4) 0.7638(3) 0.0456(16) Uani 1 1 d . . . . .
C00S C 0.3517(8) -0.0119(4) 0.8712(3) 0.0395(14) Uani 1 1 d . . . . .
H00S H 0.411665 -0.078386 0.870611 0.047 Uiso 1 1 calc R . . . .
C00T C 0.0411(8) 0.2427(4) 0.5996(3) 0.0421(14) Uani 1 1 d . . . . .
H00T H 0.086741 0.174733 0.600066 0.051 Uiso 1 1 calc R . . . .
C00U C -0.1991(8) 0.6148(4) 0.8195(3) 0.0397(14) Uani 1 1 d . . . . .
H00U H -0.223707 0.652601 0.780993 0.048 Uiso 1 1 calc R . . . .
C00V C -0.0929(8) 0.4391(4) 0.5987(3) 0.0397(14) Uani 1 1 d . . . . .
H00V H -0.139190 0.507012 0.598271 0.048 Uiso 1 1 calc R . . . .
C00W C 0.2354(8) 0.1270(4) 0.9277(3) 0.0416(14) Uani 1 1 d . . . . .
H00W H 0.218554 0.156928 0.966348 0.050 Uiso 1 1 calc R . . . .
C00X C -0.1279(8) 0.5060(4) 0.9302(3) 0.0391(13) Uani 1 1 d . . . . .
H00X H -0.104341 0.467701 0.968539 0.047 Uiso 1 1 calc R . . . .
C00Y C 0.3434(8) 0.5377(4) 0.7812(3) 0.0476(16) Uani 1 1 d . . . . .
H00Y H 0.300765 0.577294 0.744669 0.057 Uiso 1 1 calc R . . . .
C00Z C 0.3811(9) 0.5166(5) 0.8911(4) 0.058(2) Uani 1 1 d . . . . .
H00Z H 0.365791 0.541233 0.931535 0.070 Uiso 1 1 calc R . . . .
C010 C 0.4899(8) 0.3201(5) 0.6092(3) 0.0444(15) Uani 1 1 d D . . . .
C011 C 0.8046(9) 0.0492(5) 0.8714(3) 0.0518(17) Uani 1 1 d . . . . .
H011 H 0.794172 0.080195 0.909589 0.062 Uiso 1 1 calc R . . . .
C012 C 0.4646(9) 0.4216(5) 0.8841(3) 0.0501(16) Uani 1 1 d . . . . .
H012 H 0.505854 0.381228 0.920428 0.060 Uiso 1 1 calc R . . . .
C013 C -0.0106(9) 0.2954(4) 0.5437(3) 0.0433(15) Uani 1 1 d . . . . .
H013 H 0.000597 0.263744 0.505752 0.052 Uiso 1 1 calc R . . . .
F014 F 0.8154(9) 0.6706(4) 0.6339(4) 0.139(3) Uani 1 1 d . . . . .
C015 C 0.3228(8) 0.0319(4) 0.9266(3) 0.0436(15) Uani 1 1 d . . . . .
H015 H 0.363924 -0.004141 0.964562 0.052 Uiso 1 1 calc R . . . .
C016 C -0.2017(8) 0.6032(4) 0.9315(3) 0.0418(14) Uani 1 1 d . . . . .
H016 H -0.228268 0.632217 0.970398 0.050 Uiso 1 1 calc R . . . .
C017 C 0.3194(9) 0.5761(5) 0.8388(4) 0.060(2) Uani 1 1 d . . . . .
H017 H 0.261525 0.642300 0.842580 0.072 Uiso 1 1 calc R . . . .
C018 C 0.5556(8) 0.2209(5) 0.6071(3) 0.0460(15) Uani 1 1 d . . . . .
C019 C -0.2374(8) 0.6591(4) 0.8751(3) 0.0437(15) Uani 1 1 d . . . . .
H019 H -0.287512 0.726677 0.875100 0.052 Uiso 1 1 calc R . . . .
C01A C 0.8321(9) -0.0409(5) 0.7619(4) 0.0575(19) Uani 1 1 d . . . . .
H01A H 0.841366 -0.071783 0.723639 0.069 Uiso 1 1 calc R . . . .
C01C C 0.4374(9) 0.3777(6) 0.5543(3) 0.0571(18) Uani 1 1 d . . . . .
H01C H 0.393551 0.445608 0.555704 0.068 Uiso 1 1 calc R . . . .
C01E C 0.8987(10) -0.0926(5) 0.8167(5) 0.069(2) Uani 1 1 d . . . . .
H01E H 0.953972 -0.159694 0.816282 0.083 Uiso 1 1 calc R . . . .
F01G F 1.1256(12) 0.6386(7) 0.6225(4) 0.175(3) Uani 1 1 d . . . . .
B01H B 0.2927(13) 0.7677(5) 0.9712(3) 0.052(2) Uani 1 1 d . . . . .
C01I C 0.5089(12) 0.2393(8) 0.4956(4) 0.086(3) Uani 1 1 d . . . . .
H01I H 0.514354 0.211643 0.456276 0.103 Uiso 1 1 calc R . . . .
B01J B 0.9702(13) 0.7100(7) 0.6405(4) 0.055(2) Uani 1 1 d . U . . .
C01K C 0.4127(13) 0.8229(6) 0.6760(3) 0.075(2) Uani 1 1 d . . . . .
H01B H 0.541690 0.789738 0.658971 0.091 Uiso 1 1 calc R . . . .
H01D H 0.309442 0.794299 0.658831 0.091 Uiso 1 1 calc R . . . .
F01L F 0.9850(19) 0.7780(6) 0.6105(4) 0.251(7) Uani 1 1 d . . . . .
C6 C 0.1704(7) 0.1810(4) 0.8730(2) 0.0292(12) Uani 1 1 d D . . . .
Au11 Au 0.4604(10) 0.3759(5) 0.6959(3) 0.051(2) Uani 0.0801(12) 1 d . U P A 3
C16 C 0.5632(10) 0.1791(7) 0.5501(4) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.604113 0.111187 0.547950 0.084 Uiso 1 1 calc R . . . .
C17 C 0.4498(11) 0.3352(7) 0.4987(4) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.415817 0.374445 0.461301 0.091 Uiso 1 1 calc R . . . .
C20 C 0.8854(9) -0.0476(6) 0.8712(4) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.931624 -0.082935 0.908872 0.074 Uiso 1 1 calc R . . . .
C1 C -0.0021(14) 0.3637(6) 0.8742(5) 0.0314(3) Uani 0.7162(11) 1 d D . P D 2
C2 C 0.0796(14) 0.2787(6) 0.8733(5) 0.0314(3) Uani 0.7162(11) 1 d D . P D 2
C4 C -0.0920(16) 0.4717(8) 0.7612(4) 0.0326(3) Uani 0.6682(11) 1 d D . P C 2
C5 C -0.0632(18) 0.4340(9) 0.7115(5) 0.0326(3) Uani 0.6682(11) 1 d D . P C 2
C1AA C 0.474(2) 0.3647(10) 0.6664(4) 0.049(3) Uani 0.9199(12) 1 d D U P A 2
C9 C 0.453(3) 0.3993(10) 0.7181(5) 0.049(4) Uani 0.9199(12) 1 d D U P A 2
C0AA C 0.0892(17) 0.2318(8) 0.7113(5) 0.0322(2) Uani 0.6153(11) 1 d D . P B 2
C3 C 0.1435(19) 0.1906(9) 0.7590(5) 0.0322(2) Uani 0.6153(11) 1 d D . P B 2
Cl0A Cl 0.7717(10) 0.9402(4) 0.5088(3) 0.099(2) Uani 0.440(5) 1 d D U P E -1
Cl2 Cl 1.0692(16) 1.0460(5) 0.4914(5) 0.116(3) Uani 0.440(5) 1 d D U P E -1
C2AA C 0.968(3) 0.971(2) 0.5466(11) 0.153(19) Uani 0.440(5) 1 d D U P E -1
H2AA H 0.919290 1.005630 0.584644 0.184 Uiso 0.440(5) 1 calc R . P E -1
H2AB H 1.066174 0.912592 0.558847 0.184 Uiso 0.440(5) 1 calc R . P E -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
Au01 N009 2.017(5) . ?
Au01 N00B 2.009(5) . ?
Au00 N00E 1.995(5) . ?
Au00 N00I 2.054(5) . ?
Au1 C00F 2.053(5) . ?
Au1 C00G 1.992(5) . ?
Au2 C00D 2.016(5) . ?
Au2 C6 2.013(5) . ?
Cl00 C01K 1.761(8) . ?
Cl1 C01K 1.733(8) . ?
F008 B01H 1.355(8) . ?
N009 C00R 1.361(8) . ?
N009 C011 1.357(8) . ?
F00A B01H 1.359(8) . ?
N00B C00N 1.362(8) . ?
N00B C012 1.339(8) . ?
F00C B01H 1.357(8) . ?
C00D C00F 1.368(7) . ?
C00D C00X 1.394(7) . ?
C00D C1 1.399(8) . ?
N00E C00O 1.385(7) . ?
N00E C6 1.372(7) . ?
N00E C3 1.443(9) . ?
C00F C00U 1.377(7) . ?
C00F C4 1.412(10) . ?
C00G N00I 1.367(7) . ?
C00G C00V 1.379(8) . ?
C00G C5 1.417(9) . ?
N00I C00T 1.399(8) . ?
N00I C0AA 1.430(10) . ?
F00J B01H 1.393(10) . ?
F00K B01J 1.333(9) . ?
C00L C00P 1.116(9) . ?
C00L C018 1.475(10) . ?
C00N C00Y 1.384(8) . ?
C00N Au11 2.005(8) . ?
C00N C9 1.415(9) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.380(8) . ?
C00P C00R 1.474(10) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.385(8) . ?
C00Q C013 1.371(8) . ?
C00R C01A 1.385(9) . ?
C00S H00S 0.9500 . ?
C00S C015 1.368(8) . ?
C00T H00T 0.9500 . ?
C00T C013 1.384(8) . ?
C00U H00U 0.9500 . ?
C00U C019 1.376(8) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C015 1.362(8) . ?
C00W C6 1.390(8) . ?
C00X H00X 0.9500 . ?
C00X C016 1.370(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.374(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.369(9) . ?
C00Z C017 1.380(10) . ?
C010 C018 1.388(9) . ?
C010 C01C 1.398(9) . ?
C010 Au11 2.056(8) . ?
C010 C1AA 1.409(9) . ?
C011 H011 0.9500 . ?
C011 C20 1.372(10) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
F014 B01J 1.324(10) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C019 1.396(8) . ?
C017 H017 0.9500 . ?
C018 C16 1.389(9) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01E 1.383(10) . ?
C01C H01C 0.9500 . ?
C01C C17 1.366(11) . ?
C01E H01E 0.9500 . ?
C01E C20 1.363(11) . ?
F01G B01J 1.383(11) . ?
C01I H01I 0.9500 . ?
C01I C16 1.412(12) . ?
C01I C17 1.342(12) . ?
B01J F01L 1.133(10) . ?
C01K H01B 0.9900 . ?
C01K H01D 0.9900 . ?
C6 C2 1.399(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C1 C2 1.225(11) . ?
C4 C5 1.216(12) . ?
C1AA C9 1.234(13) . ?
C0AA C3 1.176(13) . ?
Cl0A C2AA 1.763(15) . ?
Cl2 C2AA 1.741(15) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 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
N00B Au01 N009 177.3(2) . . ?
N00E Au00 N00I 175.9(2) . . ?
C00G Au1 C00F 177.1(2) . . ?
C6 Au2 C00D 173.1(2) . . ?
C00R N009 Au01 121.4(4) . . ?
C011 N009 Au01 119.7(5) . . ?
C011 N009 C00R 118.9(6) . . ?
C00N N00B Au01 121.2(4) . . ?
C012 N00B Au01 120.7(5) . . ?
C012 N00B C00N 118.1(5) . . ?
C00F C00D Au2 118.5(4) . . ?
C00F C00D C00X 119.3(5) . . ?
C00F C00D C1 121.4(6) . . ?
C00X C00D Au2 122.2(4) . . ?
C00X C00D C1 119.2(6) . . ?
C00O N00E Au00 121.5(4) . . ?
C00O N00E C3 118.5(7) . . ?
C6 N00E Au00 117.8(4) . . ?
C6 N00E C00O 120.7(5) . . ?
C6 N00E C3 120.7(7) . . ?
C00D C00F Au1 118.0(4) . . ?
C00D C00F C00U 119.8(5) . . ?
C00D C00F C4 119.2(6) . . ?
C00U C00F Au1 122.2(4) . . ?
C00U C00F C4 121.1(6) . . ?
N00I C00G Au1 117.9(4) . . ?
N00I C00G C00V 119.8(5) . . ?
N00I C00G C5 119.7(7) . . ?
C00V C00G Au1 122.2(4) . . ?
C00V C00G C5 120.5(7) . . ?
C00G N00I Au00 118.3(4) . . ?
C00G N00I C00T 119.7(5) . . ?
C00G N00I C0AA 122.7(6) . . ?
C00T N00I Au00 122.0(4) . . ?
C00T N00I C0AA 117.5(7) . . ?
C00P C00L C018 176.3(7) . . ?
N00B C00N C00Y 121.2(6) . . ?
N00B C00N Au11 115.3(5) . . ?
N00B C00N C9 117.5(8) . . ?
C00Y C00N Au11 123.4(5) . . ?
C00Y C00N C9 121.3(8) . . ?
N00E C00O H00O 120.1 . . ?
C00S C00O N00E 119.8(5) . . ?
C00S C00O H00O 120.1 . . ?
C00L C00P C00R 177.8(7) . . ?
C00V C00Q H00Q 120.2 . . ?
C013 C00Q H00Q 120.2 . . ?
C013 C00Q C00V 119.6(6) . . ?
N009 C00R C00P 116.7(5) . . ?
N009 C00R C01A 121.2(6) . . ?
C01A C00R C00P 122.1(7) . . ?
C00O C00S H00S 120.1 . . ?
C015 C00S C00O 119.8(5) . . ?
C015 C00S H00S 120.1 . . ?
N00I C00T H00T 119.9 . . ?
C013 C00T N00I 120.1(6) . . ?
C013 C00T H00T 119.9 . . ?
C00F C00U H00U 119.3 . . ?
C019 C00U C00F 121.4(6) . . ?
C019 C00U H00U 119.3 . . ?
C00G C00V C00Q 120.9(5) . . ?
C00G C00V H00V 119.6 . . ?
C00Q C00V H00V 119.6 . . ?
C015 C00W H00W 119.5 . . ?
C015 C00W C6 121.1(6) . . ?
C6 C00W H00W 119.5 . . ?
C00D C00X H00X 119.5 . . ?
C016 C00X C00D 121.1(5) . . ?
C016 C00X H00X 119.5 . . ?
C00N C00Y H00Y 120.1 . . ?
C017 C00Y C00N 119.9(7) . . ?
C017 C00Y H00Y 120.1 . . ?
C012 C00Z H00Z 120.4 . . ?
C012 C00Z C017 119.2(7) . . ?
C017 C00Z H00Z 120.4 . . ?
C018 C010 C01C 120.4(6) . . ?
C018 C010 Au11 117.4(5) . . ?
C018 C010 C1AA 121.0(8) . . ?
C01C C010 Au11 122.1(6) . . ?
C01C C010 C1AA 118.6(8) . . ?
N009 C011 H011 119.2 . . ?
N009 C011 C20 121.6(7) . . ?
C20 C011 H011 119.2 . . ?
N00B C012 C00Z 123.0(7) . . ?
N00B C012 H012 118.5 . . ?
C00Z C012 H012 118.5 . . ?
C00Q C013 C00T 119.9(6) . . ?
C00Q C013 H013 120.1 . . ?
C00T C013 H013 120.1 . . ?
C00S C015 H015 119.9 . . ?
C00W C015 C00S 120.3(6) . . ?
C00W C015 H015 119.9 . . ?
C00X C016 H016 120.3 . . ?
C00X C016 C019 119.3(5) . . ?
C019 C016 H016 120.3 . . ?
C00Y C017 C00Z 118.7(6) . . ?
C00Y C017 H017 120.6 . . ?
C00Z C017 H017 120.6 . . ?
C010 C018 C00L 120.7(5) . . ?
C010 C018 C16 119.4(7) . . ?
C16 C018 C00L 119.9(6) . . ?
C00U C019 C016 119.0(5) . . ?
C00U C019 H019 120.5 . . ?
C016 C019 H019 120.5 . . ?
C00R C01A H01A 120.6 . . ?
C01E C01A C00R 118.7(7) . . ?
C01E C01A H01A 120.6 . . ?
C010 C01C H01C 120.4 . . ?
C17 C01C C010 119.2(8) . . ?
C17 C01C H01C 120.4 . . ?
C01A C01E H01E 119.9 . . ?
C20 C01E C01A 120.2(7) . . ?
C20 C01E H01E 119.9 . . ?
F008 B01H F00A 111.7(6) . . ?
F008 B01H F00C 114.5(6) . . ?
F008 B01H F00J 105.8(6) . . ?
F00A B01H F00J 104.8(6) . . ?
F00C B01H F00A 110.3(6) . . ?
F00C B01H F00J 109.2(7) . . ?
C16 C01I H01I 119.7 . . ?
C17 C01I H01I 119.7 . . ?
C17 C01I C16 120.6(8) . . ?
F00K B01J F01G 101.0(7) . . ?
F014 B01J F00K 111.6(8) . . ?
F014 B01J F01G 102.7(7) . . ?
F01L B01J F00K 113.7(8) . . ?
F01L B01J F014 118.8(9) . . ?
F01L B01J F01G 106.4(11) . . ?
Cl00 C01K H01B 109.2 . . ?
Cl00 C01K H01D 109.2 . . ?
Cl1 C01K Cl00 111.9(4) . . ?
Cl1 C01K H01B 109.2 . . ?
Cl1 C01K H01D 109.2 . . ?
H01B C01K H01D 107.9 . . ?
N00E C6 Au2 117.2(4) . . ?
N00E C6 C00W 118.4(5) . . ?
N00E C6 C2 119.8(6) . . ?
C00W C6 Au2 124.4(4) . . ?
C00W C6 C2 121.8(6) . . ?
C00N Au11 C010 175.2(5) . . ?
C018 C16 C01I 118.9(8) . . ?
C018 C16 H16 120.6 . . ?
C01I C16 H16 120.6 . . ?
C01C C17 H17 119.2 . . ?
C01I C17 C01C 121.6(8) . . ?
C01I C17 H17 119.2 . . ?
C011 C20 H20 120.3 . . ?
C01E C20 C011 119.5(7) . . ?
C01E C20 H20 120.3 . . ?
C2 C1 C00D 177.0(12) . . ?
C1 C2 C6 179.0(12) . . ?
C5 C4 C00F 179.0(14) . . ?
C4 C5 C00G 176.0(14) . . ?
C9 C1AA C010 176.0(17) . . ?
C1AA C9 C00N 178.5(17) . . ?
C3 C0AA N00I 174.9(15) . . ?
C0AA C3 N00E 176.7(16) . . ?
Cl0A C2AA H2AA 110.8 . . ?
Cl0A C2AA H2AB 110.8 . . ?
Cl2 C2AA Cl0A 104.8(14) . . ?
Cl2 C2AA H2AA 110.8 . . ?
Cl2 C2AA H2AB 110.8 . . ?
H2AA C2AA H2AB 108.9 . . ?

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

data_acr-na-clamp
_database_code_depnum_ccdc_archive 'CCDC 1988176'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_acr-na-clamp        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: There was no diffraction signal observed at higher angles.
;
_vrf_PLAT213_acr-na-clamp        
;
PROBLEM: Atom F5AA            has ADP max/min Ratio .....        4.5 prolat
RESPONSE: Part of disordered BF4. Attempts to split the atom was unsucessful.
;
# Added during the CSD deposition process: Wednesday 04 March 2020 01:16 PM
# end Validation Reply Form

_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 N4 Na, C32 H12 B F24'
_chemical_formula_sum            'C72 H36 B F24 N4 Na'
_chemical_formula_weight         1446.85
_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'
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'
Na Na 0.0362 0.0249 '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                   18.2569(17)
_cell_length_b                   25.817(2)
_cell_length_c                   27.739(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13074(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.629
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1033 before and 0.0680 after correction. 
The Ratio of minimum to maximum transmission is 0.8057. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8057
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72074
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.804
_diffrn_reflns_theta_max         22.804
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'long tubular collimator'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6451
_reflns_number_total             8832
_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 AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         8832
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1096
_refine_ls_restrained_S_all      1.153
_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)+(0.0359P)²+109.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F3AA-C0AA \\sim F0AA-C0AA \\sim F17-C71 \\sim F21-C71 \\sim F24-C71 \\sim
F1AA-C0AA
 with sigma of 0.02
 C71-C44 \\sim C44-C0AA
 with sigma of 0.02
 F4AA-C51 \\sim F5AA-C51 \\sim F6AA-C51 \\sim F20-C51 \\sim F10-C51 \\sim
F22-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F3AA, C0AA, F0AA, F1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5AA, C51, F6AA, F4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1AA)=Sof(F0AA)=Sof(C0AA)=Sof(F3AA)=1-FVAR(1)
 Sof(F17)=Sof(F21)=Sof(F24)=Sof(C71)=FVAR(1)
 Sof(F5AA)=Sof(F4AA)=Sof(F6AA)=1-FVAR(2)
 Sof(F10)=Sof(F20)=Sof(F22)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C29(H29), C33(H33), C34(H34), C40(H40), C42(H42),
  C43(H43), C45(H45), C47(H47), C49(H49), C53(H53), C54(H54), C55(H55),
 C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C66(H66),
  C67(H67), C68(H68), C69(H69), C70(H70), C72(H72)
;
_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
Na1 Na 0.74526(17) 0.24650(11) 0.23530(9) 0.0410(7) Uani 1 1 d . . . . .
F2 F 0.5356(2) 0.46642(17) 0.37679(13) 0.0442(11) Uani 1 1 d . . . . .
F3 F 0.4961(3) 0.52878(17) 0.41991(15) 0.0521(13) Uani 1 1 d . . . . .
F1 F 0.4418(3) 0.4550(2) 0.42098(16) 0.0600(14) Uani 1 1 d . . . . .
F4 F 0.8400(3) 0.52480(18) 0.31891(16) 0.0589(14) Uani 1 1 d . . . . .
F5 F 0.5713(3) 0.30821(17) 0.51109(18) 0.0658(15) Uani 1 1 d . . . . .
F6 F 0.7695(3) 0.4614(2) 0.71786(17) 0.0650(15) Uani 1 1 d . . . . .
F7 F 0.7755(3) 0.54413(18) 0.71205(16) 0.0657(15) Uani 1 1 d . . . . .
F8 F 0.8437(4) 0.4488(2) 0.28992(17) 0.0833(19) Uani 1 1 d . . . . .
F9 F 0.6086(3) 0.65753(19) 0.5661(2) 0.0762(17) Uani 1 1 d . . . . .
F10 F 0.9147(6) 0.3128(4) 0.4014(3) 0.072(3) Uani 0.88(2) 1 d D . P A 1
F11 F 0.7419(3) 0.4818(2) 0.31192(17) 0.0753(16) Uani 1 1 d . . . . .
F12 F 0.6833(3) 0.5036(3) 0.68329(18) 0.094(2) Uani 1 1 d . . . . .
N3 N 0.8241(3) 0.2080(2) 0.1750(2) 0.0344(15) Uani 1 1 d . . . . .
F13 F 0.6707(3) 0.7252(2) 0.5484(2) 0.090(2) Uani 1 1 d . . . . .
N4 N 0.6890(4) 0.2868(2) 0.1648(2) 0.0385(16) Uani 1 1 d . . . . .
N1 N 0.6870(4) 0.3028(2) 0.2950(2) 0.0388(16) Uani 1 1 d . . . . .
F14 F 0.8876(3) 0.6495(3) 0.3955(2) 0.0877(19) Uani 1 1 d . . . . .
F15 F 0.5930(4) 0.6943(3) 0.4988(3) 0.092(2) Uani 1 1 d . . . . .
F16 F 0.6443(4) 0.3313(2) 0.5660(2) 0.098(2) Uani 1 1 d . . . . .
N2 N 0.7877(4) 0.1869(2) 0.2973(2) 0.0472(18) Uani 1 1 d . . . . .
F17 F 1.0249(10) 0.5130(8) 0.5675(4) 0.098(7) Uani 0.71(3) 1 d D . P B 1
F18 F 0.5299(4) 0.3488(2) 0.5720(2) 0.100(2) Uani 1 1 d . . . . .
C2 C 0.5458(4) 0.4141(3) 0.4830(2) 0.0357(18) Uani 1 1 d . . . . .
H2 H 0.503545 0.393741 0.476505 0.043 Uiso 1 1 calc R . . . .
F19 F 0.9407(4) 0.6564(3) 0.4606(3) 0.117(3) Uani 1 1 d . . . . .
C3 C 0.6742(4) 0.4728(3) 0.5006(2) 0.0331(18) Uani 1 1 d . . . . .
F20 F 0.9389(8) 0.3374(4) 0.4711(4) 0.111(5) Uani 0.88(2) 1 d D . P A 1
F21 F 1.0184(6) 0.5131(6) 0.6428(3) 0.072(4) Uani 0.71(3) 1 d D . P B 1
C4 C 0.5982(4) 0.3976(3) 0.5163(3) 0.0373(19) Uani 1 1 d . . . . .
C5 C 0.7974(4) 0.4677(3) 0.4585(2) 0.0323(17) Uani 1 1 d . . . . .
C6 C 0.6600(4) 0.4264(3) 0.5240(2) 0.0370(19) Uani 1 1 d . . . . .
H6 H 0.695114 0.413911 0.546480 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7952(4) 0.4842(3) 0.4108(3) 0.0380(19) Uani 1 1 d . . . . .
H7 H 0.773518 0.516826 0.403929 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8279(4) 0.4189(3) 0.4657(3) 0.0386(19) Uani 1 1 d . . . . .
H8 H 0.829765 0.405349 0.497530 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6214(4) 0.4897(3) 0.4687(2) 0.0349(18) Uani 1 1 d . . . . .
H9 H 0.628315 0.521530 0.452139 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7905(4) 0.1667(3) 0.1545(2) 0.0353(18) Uani 1 1 d . . . . .
C11 C 0.8555(5) 0.3894(3) 0.4284(3) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.5568(4) 0.4604(3) 0.4599(2) 0.0339(18) Uani 1 1 d . . . . .
C13 C 0.5999(4) 0.2357(3) 0.2841(3) 0.0393(19) Uani 1 1 d . . . . .
C14 C 0.7593(5) 0.4966(3) 0.5982(2) 0.0379(19) Uani 1 1 d . . . . .
H14 H 0.707361 0.499109 0.598089 0.045 Uiso 1 1 calc R . . . .
C15 C 0.7967(4) 0.4934(3) 0.5536(3) 0.0343(18) Uani 1 1 d . . . . .
C16 C 0.5071(4) 0.4783(3) 0.4204(2) 0.0371(19) Uani 1 1 d . . . . .
C17 C 0.8891(4) 0.2215(3) 0.1572(3) 0.0390(19) Uani 1 1 d . . . . .
H17 H 0.913381 0.250342 0.171256 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8553(4) 0.4070(3) 0.3810(3) 0.0400(19) Uani 1 1 d . . . . .
H18 H 0.875852 0.387242 0.355492 0.048 Uiso 1 1 calc R . . . .
C19 C 0.8738(4) 0.4913(3) 0.5566(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.901737 0.490233 0.527741 0.049 Uiso 1 1 calc R . . . .
C20 C 0.7194(5) 0.1535(3) 0.1732(3) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.9235(5) 0.1961(3) 0.1196(3) 0.0400(19) Uani 1 1 d . . . . .
H21 H 0.969951 0.207252 0.108329 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8122(4) 0.5888(3) 0.4689(3) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.850272 0.568806 0.454819 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9149(5) 0.3643(3) 0.2241(3) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.6586(5) 0.1425(3) 0.1881(3) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.9049(5) 0.2902(3) 0.2802(3) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.6227(5) 0.2817(3) 0.3094(3) 0.043(2) Uani 1 1 d . . . . .
C27 C 0.7551(4) 0.5629(3) 0.4920(3) 0.0409(19) Uani 1 1 d . . . . .
C28 C 0.5875(5) 0.1264(3) 0.2034(3) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.7008(4) 0.5948(3) 0.5114(3) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.660133 0.579164 0.527053 0.052 Uiso 1 1 calc R . . . .
C30 C 0.8452(5) 0.3518(3) 0.2021(3) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.8793(5) 0.2520(3) 0.2982(3) 0.045(2) Uani 1 1 d . . . . .
C32 C 0.8232(5) 0.4554(3) 0.3729(3) 0.042(2) Uani 1 1 d . . . . .
C33 C 0.8895(5) 0.1548(3) 0.0992(3) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.911662 0.136750 0.073188 0.056 Uiso 1 1 calc R . . . .
C34 C 0.8219(5) 0.1395(3) 0.1169(3) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.797414 0.110557 0.103368 0.053 Uiso 1 1 calc R . . . .
C35 C 0.9430(5) 0.3342(3) 0.2620(3) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.5791(5) 0.1980(3) 0.2633(3) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.5491(5) 0.1525(3) 0.2400(3) 0.043(2) Uani 1 1 d . . . . .
C38 C 0.7950(4) 0.4962(3) 0.6413(3) 0.043(2) Uani 1 1 d . . . . .
C39 C 0.7892(5) 0.3427(3) 0.1812(3) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.8710(5) 0.4935(3) 0.6434(3) 0.047(2) Uani 1 1 d . . . . .
H40 H 0.895850 0.493541 0.673425 0.056 Uiso 1 1 calc R . . . .
C41 C 0.8158(5) 0.4770(3) 0.3237(3) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.8478(5) 0.2059(3) 0.3190(3) 0.048(2) Uani 1 1 d . . . . .
C42 C 0.5821(5) 0.3008(3) 0.3474(3) 0.050(2) Uani 1 1 d . . . . .
H42 H 0.538088 0.284280 0.357191 0.060 Uiso 1 1 calc R . . . .
F22 F 0.8356(6) 0.3049(3) 0.4571(6) 0.130(6) Uani 0.88(2) 1 d D . P A 1
C43 C 0.6309(5) 0.2742(3) 0.1379(3) 0.046(2) Uani 1 1 d . . . . .
H43 H 0.605620 0.242956 0.145138 0.056 Uiso 1 1 calc R . . . .
C44 C 0.9095(5) 0.4909(3) 0.6003(3) 0.047(2) Uani 1 1 d D . . . .
C45 C 0.6071(5) 0.3448(3) 0.3708(3) 0.056(2) Uani 1 1 d . . . . .
H45 H 0.579806 0.359470 0.396578 0.068 Uiso 1 1 calc R . . . .
C46 C 0.8162(5) 0.6424(3) 0.4656(3) 0.053(2) Uani 1 1 d . . . . .
C47 C 0.4805(5) 0.1354(3) 0.2543(3) 0.052(2) Uani 1 1 d . . . . .
H47 H 0.455739 0.152762 0.279742 0.062 Uiso 1 1 calc R . . . .
C48 C 0.7040(5) 0.6480(3) 0.5086(3) 0.048(2) Uani 1 1 d . . . . .
C49 C 0.5544(5) 0.0846(3) 0.1812(3) 0.060(3) Uani 1 1 d . . . . .
H49 H 0.579494 0.066872 0.156163 0.072 Uiso 1 1 calc R . . . .
C50 C 0.7231(5) 0.3306(3) 0.1539(3) 0.046(2) Uani 1 1 d . . . . .
C51 C 0.8860(5) 0.3371(3) 0.4391(3) 0.057(2) Uani 1 1 d D U . . .
C52 C 0.7544(5) 0.5011(4) 0.6883(3) 0.057(2) Uani 1 1 d . . . . .
C53 C 0.9554(5) 0.4071(4) 0.2080(3) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.936545 0.427714 0.182439 0.067 Uiso 1 1 calc R . . . .
C54 C 0.7080(5) 0.3450(3) 0.3191(3) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.752216 0.361148 0.309172 0.067 Uiso 1 1 calc R . . . .
C55 C 0.6999(6) 0.3633(3) 0.1178(3) 0.060(3) Uani 1 1 d . . . . .
H55 H 0.725527 0.394620 0.111341 0.072 Uiso 1 1 calc R . . . .
C56 C 0.5866(6) 0.3465(4) 0.5410(3) 0.055(2) Uani 1 1 d . . . . .
C57 C 0.6716(5) 0.3667(3) 0.3564(3) 0.055(2) Uani 1 1 d . . . . .
H57 H 0.690503 0.396458 0.372175 0.066 Uiso 1 1 calc R . . . .
C58 C 0.4476(5) 0.0935(4) 0.2321(3) 0.060(3) Uani 1 1 d . . . . .
H58 H 0.400433 0.082066 0.241970 0.072 Uiso 1 1 calc R . . . .
C59 C 1.0097(5) 0.3483(3) 0.2827(3) 0.052(2) Uani 1 1 d . . . . .
H59 H 1.028205 0.329009 0.309148 0.062 Uiso 1 1 calc R . . . .
C60 C 1.0498(5) 0.3902(4) 0.2653(3) 0.062(3) Uani 1 1 d . . . . .
H60 H 1.096254 0.398516 0.278561 0.074 Uiso 1 1 calc R . . . .
F23 F 0.8734(5) 0.7167(3) 0.4359(4) 0.195(6) Uani 1 1 d . . . C 1
C61 C 0.6440(6) 0.6812(4) 0.5300(4) 0.061(3) Uani 1 1 d . . . . .
C62 C 0.6055(5) 0.3041(4) 0.1000(3) 0.058(2) Uani 1 1 d . . . . .
H62 H 0.565721 0.292680 0.080676 0.069 Uiso 1 1 calc R . . . .
C63 C 0.7610(6) 0.1432(3) 0.3161(3) 0.062(3) Uani 1 1 d . . . . .
H63 H 0.719278 0.128412 0.300914 0.074 Uiso 1 1 calc R . . . .
C64 C 0.4850(5) 0.0682(4) 0.1949(4) 0.069(3) Uani 1 1 d . . . . .
H64 H 0.462869 0.039643 0.178911 0.082 Uiso 1 1 calc R . . . .
C65 C 0.8798(6) 0.6675(4) 0.4407(4) 0.068(3) Uani 1 1 d . . . . .
C66 C 1.0202(6) 0.4198(4) 0.2279(3) 0.066(3) Uani 1 1 d . . . . .
H66 H 1.046167 0.449172 0.216320 0.080 Uiso 1 1 calc R . . . .
C67 C 0.6385(6) 0.3498(4) 0.0911(3) 0.070(3) Uani 1 1 d . . . . .
H67 H 0.620092 0.372408 0.066929 0.084 Uiso 1 1 calc R . . . .
C68 C 0.7603(5) 0.6729(3) 0.4846(3) 0.057(2) Uani 1 1 d . . . . .
H68 H 0.760870 0.709482 0.481264 0.069 Uiso 1 1 calc R . . . .
B1 B 0.7551(5) 0.4998(3) 0.5016(3) 0.035(2) Uani 1 1 d . . . . .
C69 C 0.8800(6) 0.1837(3) 0.3594(3) 0.066(3) Uani 1 1 d . . . . .
H69 H 0.922094 0.198594 0.374044 0.080 Uiso 1 1 calc R . . . .
F24 F 1.0171(7) 0.4421(5) 0.6036(11) 0.153(11) Uani 0.71(3) 1 d D . P B 1
C70 C 0.7886(7) 0.1185(4) 0.3548(3) 0.080(3) Uani 1 1 d . . . . .
H70 H 0.766720 0.087383 0.366073 0.096 Uiso 1 1 calc R . . . .
C71 C 0.9930(7) 0.4900(5) 0.6047(5) 0.056(5) Uani 0.71(3) 1 d D . P B 1
C72 C 0.8483(8) 0.1388(4) 0.3775(3) 0.090(4) Uani 1 1 d . . . . .
H72 H 0.867934 0.122415 0.405382 0.108 Uiso 1 1 calc R . . . .
F1AA F 1.0223(15) 0.470(3) 0.6308(11) 0.109(17) Uani 0.29(3) 1 d D U P B 2
F0AA F 1.0101(15) 0.4469(12) 0.5579(13) 0.100(10) Uani 0.29(3) 1 d D U P B 2
C0AA C 0.9914(12) 0.4824(12) 0.5897(10) 0.068(12) Uani 0.29(3) 1 d D U P B 2
F3AA F 1.012(3) 0.5266(14) 0.5701(17) 0.097(15) Uani 0.29(3) 1 d D U P B 2
F5AA F 0.842(4) 0.3014(14) 0.420(3) 0.080(18) Uani 0.12(2) 1 d D U P A 2
F4AA F 0.943(4) 0.329(4) 0.411(3) 0.10(2) Uani 0.12(2) 1 d D U P A 2
F6AA F 0.892(3) 0.330(2) 0.4855(7) 0.053(12) Uani 0.12(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 N3 2.420(6) . ?
Na1 N4 2.443(7) . ?
Na1 N1 2.447(6) . ?
Na1 N2 2.435(7) . ?
F2 C16 1.352(8) . ?
F3 C16 1.319(9) . ?
F1 C16 1.335(9) . ?
F4 C41 1.316(9) . ?
F5 C56 1.320(10) . ?
F6 C52 1.342(10) . ?
F7 C52 1.349(10) . ?
F8 C41 1.292(10) . ?
F9 C61 1.339(11) . ?
F10 C51 1.327(9) . ?
F11 C41 1.394(10) . ?
F12 C52 1.308(11) . ?
N3 C10 1.354(9) . ?
N3 C17 1.332(9) . ?
F13 C61 1.339(10) . ?
N4 C43 1.338(10) . ?
N4 C50 1.324(10) . ?
N1 C26 1.355(10) . ?
N1 C54 1.334(10) . ?
F14 C65 1.344(12) . ?
F15 C61 1.314(11) . ?
F16 C56 1.321(11) . ?
N2 C1 1.345(11) . ?
N2 C63 1.333(10) . ?
F17 C71 1.324(12) . ?
F18 C56 1.346(10) . ?
C2 H2 0.9500 . ?
C2 C4 1.397(10) . ?
C2 C12 1.370(10) . ?
F19 C65 1.274(12) . ?
C3 C6 1.388(10) . ?
C3 C9 1.379(10) . ?
C3 B1 1.633(12) . ?
F20 C51 1.312(10) . ?
F21 C71 1.299(12) . ?
C4 C6 1.369(10) . ?
C4 C56 1.501(11) . ?
C5 C7 1.391(10) . ?
C5 C8 1.391(10) . ?
C5 B1 1.646(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C32 1.386(11) . ?
C8 H8 0.9500 . ?
C8 C11 1.380(10) . ?
C9 H9 0.9500 . ?
C9 C12 1.422(10) . ?
C10 C20 1.438(11) . ?
C10 C34 1.382(10) . ?
C11 C18 1.393(10) . ?
C11 C51 1.490(11) . ?
C12 C16 1.498(10) . ?
C13 C26 1.441(11) . ?
C13 C36 1.193(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.417(10) . ?
C14 C38 1.362(10) . ?
C15 C19 1.410(11) . ?
C15 B1 1.638(11) . ?
C17 H17 0.9500 . ?
C17 C21 1.383(10) . ?
C18 H18 0.9500 . ?
C18 C32 1.398(11) . ?
C19 H19 0.9500 . ?
C19 C44 1.377(11) . ?
C20 C24 1.218(11) . ?
C21 H21 0.9500 . ?
C21 C33 1.355(11) . ?
C22 H22 0.9500 . ?
C22 C27 1.394(11) . ?
C22 C46 1.389(11) . ?
C23 C30 1.447(12) . ?
C23 C35 1.404(11) . ?
C23 C53 1.403(11) . ?
C24 C28 1.427(12) . ?
C25 C31 1.200(11) . ?
C25 C35 1.423(12) . ?
C26 C42 1.379(11) . ?
C27 C29 1.396(11) . ?
C27 B1 1.652(12) . ?
C28 C37 1.405(11) . ?
C28 C49 1.382(11) . ?
C29 H29 0.9500 . ?
C29 C48 1.379(11) . ?
C30 C39 1.198(11) . ?
C31 C1 1.443(12) . ?
C32 C41 1.479(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(11) . ?
C34 H34 0.9500 . ?
C35 C59 1.396(11) . ?
C36 C37 1.449(11) . ?
C37 C47 1.386(11) . ?
C38 C40 1.389(11) . ?
C38 C52 1.504(11) . ?
C39 C50 1.460(12) . ?
C40 H40 0.9500 . ?
C40 C44 1.387(11) . ?
C1 C69 1.390(11) . ?
C42 H42 0.9500 . ?
C42 C45 1.385(11) . ?
F22 C51 1.336(10) . ?
C43 H43 0.9500 . ?
C43 C62 1.383(12) . ?
C44 C71 1.530(15) . ?
C44 C0AA 1.54(2) . ?
C45 H45 0.9500 . ?
C45 C57 1.367(12) . ?
C46 C65 1.497(12) . ?
C46 C68 1.393(12) . ?
C47 H47 0.9500 . ?
C47 C58 1.382(11) . ?
C48 C61 1.512(12) . ?
C48 C68 1.381(11) . ?
C49 H49 0.9500 . ?
C49 C64 1.389(12) . ?
C50 C55 1.377(11) . ?
C51 F5AA 1.331(17) . ?
C51 F4AA 1.319(17) . ?
C51 F6AA 1.306(16) . ?
C53 H53 0.9500 . ?
C53 C66 1.346(12) . ?
C54 H54 0.9500 . ?
C54 C57 1.350(11) . ?
C55 H55 0.9500 . ?
C55 C67 1.389(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C64 1.401(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(12) . ?
C60 H60 0.9500 . ?
C60 C66 1.397(13) . ?
F23 C65 1.283(11) . ?
C62 H62 0.9500 . ?
C62 C67 1.348(13) . ?
C63 H63 0.9500 . ?
C63 C70 1.347(13) . ?
C64 H64 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C72 1.391(13) . ?
F24 C71 1.313(12) . ?
C70 H70 0.9500 . ?
C70 C72 1.365(15) . ?
C72 H72 0.9500 . ?
F1AA C0AA 1.315(16) . ?
F0AA C0AA 1.317(16) . ?
C0AA F3AA 1.320(16) . ?

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
N3 Na1 N4 82.6(2) . . ?
N3 Na1 N1 166.0(3) . . ?
N3 Na1 N2 92.3(2) . . ?
N4 Na1 N1 96.1(2) . . ?
N2 Na1 N4 165.7(3) . . ?
N2 Na1 N1 92.1(2) . . ?
C10 N3 Na1 110.1(5) . . ?
C17 N3 Na1 132.7(5) . . ?
C17 N3 C10 117.0(6) . . ?
C43 N4 Na1 132.6(6) . . ?
C50 N4 Na1 110.3(5) . . ?
C50 N4 C43 117.0(7) . . ?
C26 N1 Na1 109.7(5) . . ?
C54 N1 Na1 134.4(6) . . ?
C54 N1 C26 115.4(7) . . ?
C1 N2 Na1 110.2(5) . . ?
C63 N2 Na1 133.9(7) . . ?
C63 N2 C1 115.6(7) . . ?
C4 C2 H2 120.8 . . ?
C12 C2 H2 120.8 . . ?
C12 C2 C4 118.3(7) . . ?
C6 C3 B1 121.9(7) . . ?
C9 C3 C6 116.3(7) . . ?
C9 C3 B1 120.6(7) . . ?
C2 C4 C56 118.2(7) . . ?
C6 C4 C2 120.2(7) . . ?
C6 C4 C56 121.5(7) . . ?
C7 C5 C8 115.2(7) . . ?
C7 C5 B1 121.5(7) . . ?
C8 C5 B1 122.7(6) . . ?
C3 C6 H6 118.3 . . ?
C4 C6 C3 123.4(7) . . ?
C4 C6 H6 118.3 . . ?
C5 C7 H7 118.4 . . ?
C32 C7 C5 123.2(7) . . ?
C32 C7 H7 118.4 . . ?
C5 C8 H8 118.7 . . ?
C11 C8 C5 122.6(7) . . ?
C11 C8 H8 118.7 . . ?
C3 C9 H9 119.3 . . ?
C3 C9 C12 121.4(7) . . ?
C12 C9 H9 119.3 . . ?
N3 C10 C20 116.4(6) . . ?
N3 C10 C34 121.8(7) . . ?
C34 C10 C20 121.7(7) . . ?
C8 C11 C18 121.8(7) . . ?
C8 C11 C51 119.2(7) . . ?
C18 C11 C51 119.0(7) . . ?
C2 C12 C9 120.5(7) . . ?
C2 C12 C16 121.5(7) . . ?
C9 C12 C16 117.6(7) . . ?
C36 C13 C26 178.3(9) . . ?
C15 C14 H14 118.8 . . ?
C38 C14 H14 118.8 . . ?
C38 C14 C15 122.4(8) . . ?
C14 C15 B1 122.7(7) . . ?
C19 C15 C14 115.6(7) . . ?
C19 C15 B1 121.3(7) . . ?
F2 C16 C12 110.6(6) . . ?
F3 C16 F2 105.9(6) . . ?
F3 C16 F1 108.0(6) . . ?
F3 C16 C12 113.9(6) . . ?
F1 C16 F2 104.7(6) . . ?
F1 C16 C12 113.1(6) . . ?
N3 C17 H17 118.0 . . ?
N3 C17 C21 124.0(7) . . ?
C21 C17 H17 118.0 . . ?
C11 C18 H18 121.7 . . ?
C11 C18 C32 116.5(7) . . ?
C32 C18 H18 121.7 . . ?
C15 C19 H19 119.2 . . ?
C44 C19 C15 121.7(8) . . ?
C44 C19 H19 119.2 . . ?
C24 C20 C10 178.6(8) . . ?
C17 C21 H21 120.6 . . ?
C33 C21 C17 118.7(8) . . ?
C33 C21 H21 120.6 . . ?
C27 C22 H22 118.4 . . ?
C46 C22 H22 118.4 . . ?
C46 C22 C27 123.2(8) . . ?
C35 C23 C30 120.8(7) . . ?
C53 C23 C30 120.3(7) . . ?
C53 C23 C35 118.9(8) . . ?
C20 C24 C28 176.0(8) . . ?
C31 C25 C35 173.3(9) . . ?
N1 C26 C13 116.0(7) . . ?
N1 C26 C42 123.2(7) . . ?
C42 C26 C13 120.8(8) . . ?
C22 C27 C29 115.2(7) . . ?
C22 C27 B1 123.2(7) . . ?
C29 C27 B1 121.3(7) . . ?
C37 C28 C24 122.0(7) . . ?
C49 C28 C24 119.4(7) . . ?
C49 C28 C37 118.6(8) . . ?
C27 C29 H29 118.8 . . ?
C48 C29 C27 122.4(7) . . ?
C48 C29 H29 118.8 . . ?
C39 C30 C23 175.8(8) . . ?
C25 C31 C1 179.0(9) . . ?
C7 C32 C18 120.7(7) . . ?
C7 C32 C41 117.7(7) . . ?
C18 C32 C41 121.6(7) . . ?
C21 C33 H33 120.6 . . ?
C21 C33 C34 118.8(8) . . ?
C34 C33 H33 120.6 . . ?
C10 C34 C33 119.6(8) . . ?
C10 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C23 C35 C25 122.0(8) . . ?
C59 C35 C23 118.8(8) . . ?
C59 C35 C25 119.3(8) . . ?
C13 C36 C37 175.9(9) . . ?
C28 C37 C36 121.5(7) . . ?
C47 C37 C28 120.4(7) . . ?
C47 C37 C36 118.2(7) . . ?
C14 C38 C40 120.9(8) . . ?
C14 C38 C52 121.6(8) . . ?
C40 C38 C52 117.4(7) . . ?
C30 C39 C50 177.4(9) . . ?
C38 C40 H40 120.9 . . ?
C44 C40 C38 118.3(7) . . ?
C44 C40 H40 120.9 . . ?
F4 C41 F11 102.6(7) . . ?
F4 C41 C32 114.6(7) . . ?
F8 C41 F4 108.9(8) . . ?
F8 C41 F11 105.1(7) . . ?
F8 C41 C32 114.9(7) . . ?
F11 C41 C32 109.7(7) . . ?
N2 C1 C31 116.6(7) . . ?
N2 C1 C69 123.8(8) . . ?
C69 C1 C31 119.7(8) . . ?
C26 C42 H42 120.8 . . ?
C26 C42 C45 118.4(8) . . ?
C45 C42 H42 120.8 . . ?
N4 C43 H43 118.2 . . ?
N4 C43 C62 123.5(8) . . ?
C62 C43 H43 118.2 . . ?
C19 C44 C40 121.2(8) . . ?
C19 C44 C71 122.8(9) . . ?
C19 C44 C0AA 107.0(13) . . ?
C40 C44 C71 116.0(8) . . ?
C40 C44 C0AA 131.6(12) . . ?
C42 C45 H45 120.5 . . ?
C57 C45 C42 119.0(8) . . ?
C57 C45 H45 120.5 . . ?
C22 C46 C65 120.2(8) . . ?
C22 C46 C68 119.9(8) . . ?
C68 C46 C65 119.9(7) . . ?
C37 C47 H47 119.5 . . ?
C58 C47 C37 121.0(8) . . ?
C58 C47 H47 119.5 . . ?
C29 C48 C61 120.8(8) . . ?
C29 C48 C68 121.4(8) . . ?
C68 C48 C61 117.8(8) . . ?
C28 C49 H49 119.5 . . ?
C28 C49 C64 121.0(8) . . ?
C64 C49 H49 119.5 . . ?
N4 C50 C39 117.0(7) . . ?
N4 C50 C55 123.0(8) . . ?
C55 C50 C39 120.0(8) . . ?
F10 C51 C11 114.9(8) . . ?
F10 C51 F22 105.8(9) . . ?
F20 C51 F10 104.1(8) . . ?
F20 C51 C11 113.9(8) . . ?
F20 C51 F22 104.9(9) . . ?
F22 C51 C11 112.4(8) . . ?
F5AA C51 C11 109(2) . . ?
F4AA C51 C11 109(4) . . ?
F4AA C51 F5AA 98(5) . . ?
F6AA C51 C11 110(3) . . ?
F6AA C51 F5AA 110(3) . . ?
F6AA C51 F4AA 119(5) . . ?
F6 C52 F7 105.8(7) . . ?
F6 C52 C38 111.4(7) . . ?
F7 C52 C38 110.6(8) . . ?
F12 C52 F6 107.9(8) . . ?
F12 C52 F7 107.1(8) . . ?
F12 C52 C38 113.7(7) . . ?
C23 C53 H53 119.2 . . ?
C66 C53 C23 121.6(9) . . ?
C66 C53 H53 119.2 . . ?
N1 C54 H54 117.2 . . ?
N1 C54 C57 125.6(9) . . ?
C57 C54 H54 117.2 . . ?
C50 C55 H55 120.6 . . ?
C50 C55 C67 118.8(9) . . ?
C67 C55 H55 120.6 . . ?
F5 C56 F16 106.0(8) . . ?
F5 C56 F18 105.9(8) . . ?
F5 C56 C4 113.6(7) . . ?
F16 C56 F18 106.9(7) . . ?
F16 C56 C4 112.8(8) . . ?
F18 C56 C4 111.1(8) . . ?
C45 C57 H57 120.8 . . ?
C54 C57 C45 118.5(8) . . ?
C54 C57 H57 120.8 . . ?
C47 C58 H58 120.6 . . ?
C47 C58 C64 118.8(8) . . ?
C64 C58 H58 120.6 . . ?
C35 C59 H59 119.3 . . ?
C60 C59 C35 121.3(8) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C66 118.7(9) . . ?
C66 C60 H60 120.7 . . ?
F9 C61 F13 106.1(8) . . ?
F9 C61 C48 112.7(8) . . ?
F13 C61 C48 111.4(8) . . ?
F15 C61 F9 105.5(8) . . ?
F15 C61 F13 106.9(8) . . ?
F15 C61 C48 113.7(8) . . ?
C43 C62 H62 120.7 . . ?
C67 C62 C43 118.6(9) . . ?
C67 C62 H62 120.7 . . ?
N2 C63 H63 117.5 . . ?
N2 C63 C70 125.1(10) . . ?
C70 C63 H63 117.5 . . ?
C49 C64 C58 120.3(8) . . ?
C49 C64 H64 119.9 . . ?
C58 C64 H64 119.9 . . ?
F14 C65 C46 111.3(9) . . ?
F19 C65 F14 103.6(8) . . ?
F19 C65 C46 112.3(9) . . ?
F19 C65 F23 110.3(11) . . ?
F23 C65 F14 104.7(10) . . ?
F23 C65 C46 113.9(8) . . ?
C53 C66 C60 120.7(9) . . ?
C53 C66 H66 119.6 . . ?
C60 C66 H66 119.6 . . ?
C55 C67 H67 120.6 . . ?
C62 C67 C55 118.9(9) . . ?
C62 C67 H67 120.6 . . ?
C46 C68 H68 121.1 . . ?
C48 C68 C46 117.8(8) . . ?
C48 C68 H68 121.1 . . ?
C3 B1 C5 101.4(6) . . ?
C3 B1 C15 113.1(6) . . ?
C3 B1 C27 114.7(7) . . ?
C5 B1 C27 112.3(6) . . ?
C15 B1 C5 111.8(6) . . ?
C15 B1 C27 103.9(6) . . ?
C1 C69 H69 121.3 . . ?
C1 C69 C72 117.4(9) . . ?
C72 C69 H69 121.3 . . ?
C63 C70 H70 120.5 . . ?
C63 C70 C72 119.1(9) . . ?
C72 C70 H70 120.5 . . ?
F17 C71 C44 111.7(13) . . ?
F21 C71 F17 105.7(11) . . ?
F21 C71 C44 114.5(10) . . ?
F21 C71 F24 109.4(14) . . ?
F24 C71 F17 104.9(15) . . ?
F24 C71 C44 110.2(11) . . ?
C69 C72 H72 120.5 . . ?
C70 C72 C69 119.0(9) . . ?
C70 C72 H72 120.5 . . ?
F1AA C0AA C44 107(2) . . ?
F1AA C0AA F0AA 107(3) . . ?
F1AA C0AA F3AA 117(4) . . ?
F0AA C0AA C44 119(2) . . ?
F0AA C0AA F3AA 105(3) . . ?
F3AA C0AA C44 104(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 N3 C10 C20 -2.3(8) . . . . ?
Na1 N3 C10 C34 176.2(6) . . . . ?
Na1 N3 C17 C21 -174.9(5) . . . . ?
Na1 N4 C43 C62 176.8(6) . . . . ?
Na1 N4 C50 C39 6.5(8) . . . . ?
Na1 N4 C50 C55 -175.4(7) . . . . ?
Na1 N1 C26 C13 -6.0(8) . . . . ?
Na1 N1 C26 C42 171.1(7) . . . . ?
Na1 N1 C54 C57 -169.4(7) . . . . ?
Na1 N2 C1 C31 -7.5(9) . . . . ?
Na1 N2 C1 C69 172.5(8) . . . . ?
Na1 N2 C63 C70 -171.6(8) . . . . ?
N3 C10 C34 C33 -0.5(11) . . . . ?
N3 C17 C21 C33 0.1(12) . . . . ?
N4 C43 C62 C67 -3.6(13) . . . . ?
N4 C50 C55 C67 -0.7(13) . . . . ?
N1 C26 C42 C45 2.2(13) . . . . ?
N1 C54 C57 C45 -1.2(15) . . . . ?
N2 C1 C69 C72 1.1(15) . . . . ?
N2 C63 C70 C72 0.2(17) . . . . ?
C2 C4 C6 C3 1.0(11) . . . . ?
C2 C4 C56 F5 49.7(11) . . . . ?
C2 C4 C56 F16 170.4(7) . . . . ?
C2 C4 C56 F18 -69.5(10) . . . . ?
C2 C12 C16 F2 -96.7(8) . . . . ?
C2 C12 C16 F3 144.2(7) . . . . ?
C2 C12 C16 F1 20.4(10) . . . . ?
C3 C9 C12 C2 -0.5(10) . . . . ?
C3 C9 C12 C16 -172.6(6) . . . . ?
C4 C2 C12 C9 2.2(10) . . . . ?
C4 C2 C12 C16 174.0(6) . . . . ?
C5 C7 C32 C18 0.4(12) . . . . ?
C5 C7 C32 C41 178.6(7) . . . . ?
C5 C8 C11 C18 0.7(13) . . . . ?
C5 C8 C11 C51 -178.9(7) . . . . ?
C6 C3 C9 C12 -0.9(10) . . . . ?
C6 C3 B1 C5 82.2(8) . . . . ?
C6 C3 B1 C15 -37.6(9) . . . . ?
C6 C3 B1 C27 -156.5(6) . . . . ?
C6 C4 C56 F5 -126.8(8) . . . . ?
C6 C4 C56 F16 -6.2(12) . . . . ?
C6 C4 C56 F18 113.9(9) . . . . ?
C7 C5 C8 C11 1.3(11) . . . . ?
C7 C5 B1 C3 89.0(8) . . . . ?
C7 C5 B1 C15 -150.2(7) . . . . ?
C7 C5 B1 C27 -33.9(10) . . . . ?
C7 C32 C41 F4 52.1(11) . . . . ?
C7 C32 C41 F8 179.2(8) . . . . ?
C7 C32 C41 F11 -62.7(10) . . . . ?
C8 C5 C7 C32 -1.9(11) . . . . ?
C8 C5 B1 C3 -81.1(8) . . . . ?
C8 C5 B1 C15 39.6(10) . . . . ?
C8 C5 B1 C27 156.0(7) . . . . ?
C8 C11 C18 C32 -2.2(12) . . . . ?
C8 C11 C51 F10 -176.6(9) . . . . ?
C8 C11 C51 F20 -56.7(13) . . . . ?
C8 C11 C51 F22 62.4(13) . . . . ?
C8 C11 C51 F5AA 111(4) . . . . ?
C8 C11 C51 F4AA -143(5) . . . . ?
C8 C11 C51 F6AA -10(3) . . . . ?
C9 C3 C6 C4 0.7(10) . . . . ?
C9 C3 B1 C5 -84.6(8) . . . . ?
C9 C3 B1 C15 155.6(6) . . . . ?
C9 C3 B1 C27 36.7(9) . . . . ?
C9 C12 C16 F2 75.3(8) . . . . ?
C9 C12 C16 F3 -43.8(9) . . . . ?
C9 C12 C16 F1 -167.6(6) . . . . ?
C10 N3 C17 C21 0.1(11) . . . . ?
C11 C18 C32 C7 1.7(12) . . . . ?
C11 C18 C32 C41 -176.5(8) . . . . ?
C12 C2 C4 C6 -2.4(11) . . . . ?
C12 C2 C4 C56 -179.1(7) . . . . ?
C13 C26 C42 C45 179.2(8) . . . . ?
C14 C15 C19 C44 1.9(11) . . . . ?
C14 C15 B1 C3 -38.2(10) . . . . ?
C14 C15 B1 C5 -151.9(7) . . . . ?
C14 C15 B1 C27 86.8(8) . . . . ?
C14 C38 C40 C44 -0.5(13) . . . . ?
C14 C38 C52 F6 124.6(9) . . . . ?
C14 C38 C52 F7 -118.1(9) . . . . ?
C14 C38 C52 F12 2.4(13) . . . . ?
C15 C14 C38 C40 1.1(12) . . . . ?
C15 C14 C38 C52 178.3(8) . . . . ?
C15 C19 C44 C40 -1.4(12) . . . . ?
C15 C19 C44 C71 -178.4(9) . . . . ?
C15 C19 C44 C0AA 173.9(14) . . . . ?
C17 N3 C10 C20 -178.4(6) . . . . ?
C17 N3 C10 C34 0.1(10) . . . . ?
C17 C21 C33 C34 -0.4(12) . . . . ?
C18 C11 C51 F10 3.8(13) . . . . ?
C18 C11 C51 F20 123.7(11) . . . . ?
C18 C11 C51 F22 -117.2(12) . . . . ?
C18 C11 C51 F5AA -69(4) . . . . ?
C18 C11 C51 F4AA 37(5) . . . . ?
C18 C11 C51 F6AA 170(3) . . . . ?
C18 C32 C41 F4 -129.7(8) . . . . ?
C18 C32 C41 F8 -2.6(12) . . . . ?
C18 C32 C41 F11 115.5(9) . . . . ?
C19 C15 B1 C3 150.4(7) . . . . ?
C19 C15 B1 C5 36.7(10) . . . . ?
C19 C15 B1 C27 -84.6(8) . . . . ?
C19 C44 C71 F17 29.2(16) . . . . ?
C19 C44 C71 F21 149.3(12) . . . . ?
C19 C44 C71 F24 -87.0(18) . . . . ?
C19 C44 C0AA F1AA -165(3) . . . . ?
C19 C44 C0AA F0AA -44(3) . . . . ?
C19 C44 C0AA F3AA 71(3) . . . . ?
C20 C10 C34 C33 178.0(7) . . . . ?
C21 C33 C34 C10 0.6(12) . . . . ?
C22 C27 C29 C48 -1.0(12) . . . . ?
C22 C27 B1 C3 -147.9(7) . . . . ?
C22 C27 B1 C5 -32.9(11) . . . . ?
C22 C27 B1 C15 88.1(9) . . . . ?
C22 C46 C65 F14 55.4(13) . . . . ?
C22 C46 C65 F19 -60.2(14) . . . . ?
C22 C46 C65 F23 173.5(11) . . . . ?
C22 C46 C68 C48 3.2(14) . . . . ?
C23 C35 C59 C60 -2.4(12) . . . . ?
C23 C53 C66 C60 0.4(14) . . . . ?
C24 C28 C37 C36 1.6(12) . . . . ?
C24 C28 C37 C47 -179.2(8) . . . . ?
C24 C28 C49 C64 -179.5(9) . . . . ?
C25 C35 C59 C60 178.4(8) . . . . ?
C26 N1 C54 C57 1.6(13) . . . . ?
C26 C42 C45 C57 -1.6(14) . . . . ?
C27 C22 C46 C65 179.3(9) . . . . ?
C27 C22 C46 C68 -1.8(14) . . . . ?
C27 C29 C48 C61 179.8(8) . . . . ?
C27 C29 C48 C68 2.6(14) . . . . ?
C28 C37 C47 C58 -1.9(13) . . . . ?
C28 C49 C64 C58 -0.8(16) . . . . ?
C29 C27 B1 C3 39.2(10) . . . . ?
C29 C27 B1 C5 154.2(7) . . . . ?
C29 C27 B1 C15 -84.8(9) . . . . ?
C29 C48 C61 F9 25.8(13) . . . . ?
C29 C48 C61 F13 144.9(9) . . . . ?
C29 C48 C61 F15 -94.2(11) . . . . ?
C29 C48 C68 C46 -3.6(14) . . . . ?
C30 C23 C35 C25 0.5(11) . . . . ?
C30 C23 C35 C59 -178.7(7) . . . . ?
C30 C23 C53 C66 179.7(8) . . . . ?
C31 C1 C69 C72 -178.9(9) . . . . ?
C35 C23 C53 C66 0.3(13) . . . . ?
C35 C59 C60 C66 3.1(13) . . . . ?
C36 C37 C47 C58 177.4(8) . . . . ?
C37 C28 C49 C64 -0.7(14) . . . . ?
C37 C47 C58 C64 0.4(14) . . . . ?
C38 C14 C15 C19 -1.8(11) . . . . ?
C38 C14 C15 B1 -173.6(7) . . . . ?
C38 C40 C44 C19 0.6(13) . . . . ?
C38 C40 C44 C71 177.8(8) . . . . ?
C38 C40 C44 C0AA -173.3(17) . . . . ?
C39 C50 C55 C67 177.3(8) . . . . ?
C40 C38 C52 F6 -58.1(11) . . . . ?
C40 C38 C52 F7 59.2(11) . . . . ?
C40 C38 C52 F12 179.7(8) . . . . ?
C40 C44 C71 F17 -148.0(12) . . . . ?
C40 C44 C71 F21 -27.9(16) . . . . ?
C40 C44 C71 F24 95.9(17) . . . . ?
C40 C44 C0AA F1AA 9(4) . . . . ?
C40 C44 C0AA F0AA 130(2) . . . . ?
C40 C44 C0AA F3AA -114(3) . . . . ?
C1 N2 C63 C70 1.6(14) . . . . ?
C1 C69 C72 C70 0.9(17) . . . . ?
C42 C45 C57 C54 1.1(14) . . . . ?
C43 N4 C50 C39 -176.1(7) . . . . ?
C43 N4 C50 C55 2.0(12) . . . . ?
C43 C62 C67 C55 4.7(14) . . . . ?
C46 C22 C27 C29 0.7(12) . . . . ?
C46 C22 C27 B1 -172.6(8) . . . . ?
C47 C58 C64 C49 1.0(16) . . . . ?
C49 C28 C37 C36 -177.2(8) . . . . ?
C49 C28 C37 C47 2.0(12) . . . . ?
C50 N4 C43 C62 0.1(11) . . . . ?
C50 C55 C67 C62 -2.8(14) . . . . ?
C51 C11 C18 C32 177.4(7) . . . . ?
C52 C38 C40 C44 -177.8(8) . . . . ?
C53 C23 C35 C25 179.9(7) . . . . ?
C53 C23 C35 C59 0.7(11) . . . . ?
C54 N1 C26 C13 -179.2(7) . . . . ?
C54 N1 C26 C42 -2.1(12) . . . . ?
C56 C4 C6 C3 177.5(7) . . . . ?
C59 C60 C66 C53 -2.1(14) . . . . ?
C61 C48 C68 C46 179.1(9) . . . . ?
C63 N2 C1 C31 177.7(8) . . . . ?
C63 N2 C1 C69 -2.3(13) . . . . ?
C63 C70 C72 C69 -1.5(18) . . . . ?
C65 C46 C68 C48 -177.9(10) . . . . ?
C68 C46 C65 F14 -123.5(10) . . . . ?
C68 C46 C65 F19 120.9(11) . . . . ?
C68 C46 C65 F23 -5.4(17) . . . . ?
C68 C48 C61 F9 -156.9(9) . . . . ?
C68 C48 C61 F13 -37.8(13) . . . . ?
C68 C48 C61 F15 83.1(11) . . . . ?
B1 C3 C6 C4 -166.7(7) . . . . ?
B1 C3 C9 C12 166.6(6) . . . . ?
B1 C5 C7 C32 -172.8(7) . . . . ?
B1 C5 C8 C11 172.1(7) . . . . ?
B1 C15 C19 C44 173.9(7) . . . . ?
B1 C27 C29 C48 172.4(8) . . . . ?

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

data_ag_ag_524_soe
_database_code_depnum_ccdc_archive 'CCDC 1989942'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_ag_ag_524_soe       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: There was no diffraction signal observed at higher angles.
;
_vrf_PLAT088_ag_ag_524_soe       
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.73 Note
RESPONSE: The poor data/parameter ratio follows from the low resolution of the raw data.
;
_vrf_PLAT342_ag_ag_524_soe       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02181 Ang.
RESPONSE: The poor precision follows from the low resolution of the raw data.
;
# Added during the CSD deposition process: Thursday 12 March 2020 09:47 AM
# end Validation Reply Form

_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C20 H12 Ag N2), 0.75(C H2 Cl2), B F4'
_chemical_formula_sum            'C20.66 H13.50 Ag B Cl1.50 F4 N2'
_chemical_formula_weight         537.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   6.987(5)
_cell_length_b                   13.924(10)
_cell_length_c                   21.312(15)
_cell_angle_alpha                85.099(15)
_cell_angle_beta                 86.731(15)
_cell_angle_gamma                81.161(15)
_cell_volume                     2039(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2633
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.337
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1557 before and 0.0813 after correction. 
The Ratio of minimum to maximum transmission is 0.6039. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6039
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.704
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3458
_reflns_number_total             4972
_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 AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.034
_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)+(0.0556P)²+39.6638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          
;
One molecule in the asymmetric unit is disordered by rotation  due to 
pseudo d3h symmetry. In the minor component, the alkynyl C atoms 
could not be modelled due to low s.o.f.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40-C41
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 B1, F1, F2, F5, F6, F12, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F3, B2, F4, F7, F8, F10, F11, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C4, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Ag9)=1-FVAR(1)
 Sof(Ag2)=Sof(C40)=Sof(C41)=FVAR(1)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F16)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F7)=Sof(F8)=FVAR(2)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F5)=Sof(F6)=FVAR(3)
 Fixed Sof: Cl4(0.5) Cl3(0.5) C42(0.5) H42A(0.5) H42B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C42(H42A,H42B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_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
Ag1 Ag 0.62255(16) 0.24382(8) 0.32329(5) 0.0555(4) Uani 1 1 d . . . . .
Ag2 Ag 0.07743(17) 0.54418(8) 0.76745(5) 0.0461(5) Uani 0.908(4) 1 d . . P . .
Cl2 Cl 0.4178(6) 0.8066(3) 0.25860(18) 0.0674(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3763(10) 0.9408(4) 0.1474(2) 0.1078(19) Uani 1 1 d . . . . .
N3 N 0.1321(15) 0.4766(8) 0.6813(5) 0.041(3) Uani 1 1 d . . . . .
Cl4 Cl -0.078(2) -0.0419(8) 1.0130(7) 0.101(4) Uani 0.5 1 d . . P A -1
N4 N 0.0383(15) 0.6145(9) 0.8515(5) 0.049(3) Uani 1 1 d . . . . .
N1 N 0.7511(16) 0.0976(8) 0.3172(6) 0.054(3) Uani 1 1 d . . . . .
Cl3 Cl 0.2382(19) 0.0599(8) 0.9840(6) 0.106(4) Uani 0.5 1 d . . P A -1
N2 N 0.4872(16) 0.3892(9) 0.3313(6) 0.052(3) Uani 1 1 d . . . . .
C1 C -0.1413(18) 0.8029(9) 0.7451(6) 0.037(3) Uani 1 1 d . . . . .
C2 C -0.2043(17) 0.8545(9) 0.6866(6) 0.037(3) Uani 1 1 d . U . . .
C3 C 0.093(2) 0.5648(10) 0.9062(6) 0.047(4) Uani 1 1 d . . . . .
H3 H 0.141434 0.497228 0.906424 0.057 Uiso 1 1 calc R . . . .
C4 C -0.1669(17) 0.8106(9) 0.6299(6) 0.039(3) Uani 1 1 d . U . . .
C5 C 0.4895(18) 0.3272(11) 0.1126(7) 0.049(4) Uani 1 1 d . . . . .
F1 F 0.1970(19) 0.3596(11) 0.8387(8) 0.075(4) Uani 0.72(2) 1 d . U P B 1
C6 C -0.0901(18) 0.7609(9) 0.7910(7) 0.042(3) Uani 1 1 d . . . . .
F2 F -0.016(3) 0.2892(14) 0.7945(6) 0.080(5) Uani 0.72(2) 1 d . U P B 1
C7 C 0.1337(19) 0.4890(10) 0.5686(6) 0.048(4) Uani 1 1 d . . . . .
H7 H 0.108636 0.528395 0.530420 0.057 Uiso 1 1 calc R . . . .
C8 C 0.0985(19) 0.5297(9) 0.6258(6) 0.042(3) Uani 1 1 d . U . . .
C9 C 0.2056(19) 0.3803(10) 0.6788(7) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.235779 0.341514 0.716870 0.056 Uiso 1 1 calc R . . . .
C10 C 0.761(2) 0.0562(11) 0.2616(7) 0.049(4) Uani 1 1 d . . . . .
C11 C 0.0103(19) 0.7067(11) 0.9619(6) 0.050(4) Uani 1 1 d . . . . .
H11 H 0.001419 0.738533 0.999841 0.060 Uiso 1 1 calc R . . . .
C12 C 0.475(2) 0.3710(11) 0.1725(8) 0.052(4) Uani 1 1 d . . . . .
C13 C 0.4266(19) 0.4475(12) 0.2794(7) 0.051(4) Uani 1 1 d . . . . .
C14 C -0.0328(19) 0.7116(10) 0.8514(7) 0.047(4) Uani 1 1 d . . . . .
C15 C 0.0789(19) 0.6104(11) 0.9626(7) 0.050(4) Uani 1 1 d . . . . .
H15 H 0.117266 0.574256 1.000847 0.061 Uiso 1 1 calc R . . . .
C16 C -0.3172(18) 0.9590(9) 0.5746(6) 0.042(3) Uani 1 1 d . U . . .
H16 H -0.351828 0.994729 0.535886 0.050 Uiso 1 1 calc R . . . .
C17 C 0.236(2) 0.3392(10) 0.6235(6) 0.048(4) Uani 1 1 d . . . . .
H17 H 0.280598 0.271156 0.623874 0.058 Uiso 1 1 calc R . . . .
C18 C 0.8134(19) 0.0393(12) 0.3687(7) 0.053(4) Uani 1 1 d . . . . .
H18 H 0.800105 0.065914 0.408582 0.063 Uiso 1 1 calc R . . . .
C19 C -0.0479(19) 0.7599(10) 0.9056(6) 0.046(3) Uani 1 1 d . . . . .
H19 H -0.096557 0.827518 0.904895 0.056 Uiso 1 1 calc R . . . .
C20 C 0.685(2) 0.1177(11) 0.2083(8) 0.057(4) Uani 1 1 d . . . . .
C21 C 0.337(2) 0.5452(11) 0.2831(9) 0.062(4) Uani 1 1 d . . . . .
H21 H 0.293853 0.584906 0.246629 0.075 Uiso 1 1 calc R . . . .
C22 C 0.456(2) 0.4032(11) 0.2197(9) 0.054(4) Uani 1 1 d . . . . .
F3 F 0.314(5) 0.674(2) 0.4937(16) 0.099(9) Uani 0.53(3) 1 d . U P C 1
C23 C 0.5542(19) 0.2273(11) 0.1088(7) 0.051(4) Uani 1 1 d . . . . .
F4 F 0.173(4) 0.8421(19) 0.4999(13) 0.083(8) Uani 0.53(3) 1 d . U P C 1
C24 C 0.314(2) 0.5796(12) 0.3411(10) 0.071(5) Uani 1 1 d . . . . .
H24 H 0.258227 0.645433 0.345260 0.085 Uiso 1 1 calc R . . . .
C25 C -0.230(2) 0.8631(10) 0.5749(6) 0.052(4) Uani 1 1 d . . . . .
H25 H -0.212671 0.832348 0.536450 0.063 Uiso 1 1 calc R . . . .
C26 C -0.354(2) 1.0029(10) 0.6305(7) 0.053(4) Uani 1 1 d . . . . .
H26 H -0.419200 1.067948 0.630765 0.063 Uiso 1 1 calc R . . . .
C27 C 0.433(2) 0.3845(13) 0.0585(8) 0.063(4) Uani 1 1 d . . . . .
H27 H 0.387261 0.452062 0.060874 0.076 Uiso 1 1 calc R . . . .
C28 C 0.834(2) -0.0395(11) 0.2562(8) 0.057(4) Uani 1 1 d . . . . .
H28 H 0.838926 -0.066519 0.216578 0.069 Uiso 1 1 calc R . . . .
C29 C 0.621(2) 0.1666(11) 0.1635(8) 0.052(4) Uani 1 1 d . . . . .
C30 C 0.459(2) 0.4251(11) 0.3873(8) 0.060(4) Uani 1 1 d . . . . .
H30 H 0.500222 0.384231 0.423520 0.072 Uiso 1 1 calc R . . . .
C31 C -0.294(2) 0.9498(10) 0.6878(7) 0.053(4) Uani 1 1 d . . . . .
H31 H -0.314953 0.979813 0.726480 0.064 Uiso 1 1 calc R . . . .
C32 C 0.205(2) 0.3916(10) 0.5668(7) 0.058(4) Uani 1 1 d . . . . .
H32 H 0.231833 0.362031 0.528094 0.070 Uiso 1 1 calc R . . . .
C33 C 0.414(2) 0.8193(11) 0.1754(7) 0.065(4) Uani 1 1 d . . . . .
H33A H 0.538689 0.787161 0.157327 0.078 Uiso 1 1 calc R . . . .
H33B H 0.309284 0.786426 0.161655 0.078 Uiso 1 1 calc R . . . .
C34 C 0.894(2) -0.0561(14) 0.3655(9) 0.070(5) Uani 1 1 d . . . . .
H34 H 0.944243 -0.093074 0.402085 0.083 Uiso 1 1 calc R . . . .
C35 C 0.505(2) 0.2471(18) -0.0018(8) 0.082(6) Uani 1 1 d . . . . .
H35 H 0.510066 0.220346 -0.041521 0.098 Uiso 1 1 calc R . . . .
C36 C 0.372(2) 0.5196(14) 0.3950(9) 0.069(5) Uani 1 1 d . . . . .
H36 H 0.352582 0.543327 0.435699 0.083 Uiso 1 1 calc R . . . .
C37 C 0.563(2) 0.1854(13) 0.0521(7) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.606502 0.117684 0.049467 0.077 Uiso 1 1 calc R . . . .
F5 F -0.105(2) 0.3621(15) 0.8835(8) 0.104(6) Uani 0.72(2) 1 d . U P B 1
C38 C 0.443(3) 0.3448(17) 0.0021(10) 0.087(6) Uani 1 1 d . . . . .
H38 H 0.405927 0.385009 -0.034829 0.104 Uiso 1 1 calc R . . . .
C39 C 0.903(2) -0.0979(12) 0.3098(10) 0.076(5) Uani 1 1 d . . . . .
H39 H 0.954367 -0.164807 0.307121 0.091 Uiso 1 1 calc R . . . .
F6 F 0.112(3) 0.2252(12) 0.8867(8) 0.131(8) Uani 0.72(2) 1 d . U P B 1
F7 F 0.276(4) 0.7772(13) 0.4120(8) 0.085(8) Uani 0.53(3) 1 d . U P C 1
F8 F 0.469(4) 0.785(3) 0.485(2) 0.137(12) Uani 0.53(3) 1 d . U P C 1
B1 B 0.036(3) 0.3042(15) 0.8510(9) 0.068(4) Uani 1 1 d . U . . .
B2 B 0.290(3) 0.7696(14) 0.4791(9) 0.064(4) Uani 1 1 d . U . . .
C40 C 0.007(4) 0.6300(13) 0.6270(14) 0.040(6) Uani 0.908(4) 1 d D U P D 1
C41 C -0.061(6) 0.7100(17) 0.6334(17) 0.035(6) Uani 0.908(4) 1 d D U P D 1
Ag9 Ag -0.023(4) 0.6776(14) 0.6255(12) 0.056(7) Uani 0.092(4) 1 d . . P D 2
F9 F 0.338(6) 0.784(3) 0.5440(14) 0.157(15) Uani 0.47(3) 1 d . U P C 2
F10 F 0.431(7) 0.781(3) 0.441(2) 0.17(2) Uani 0.47(3) 1 d . U P C 2
F11 F 0.130(6) 0.819(4) 0.476(2) 0.182(18) Uani 0.47(3) 1 d . U P C 2
C42 C 0.008(11) 0.038(5) 0.951(3) 0.19(4) Uani 0.5 1 d . . P A -1
H42A H -0.083998 0.098979 0.944110 0.222 Uiso 0.5 1 calc R . P A -1
H42B H 0.032421 0.005817 0.910893 0.222 Uiso 0.5 1 calc R . P A -1
F12 F -0.094(6) 0.259(4) 0.8986(16) 0.105(16) Uani 0.28(2) 1 d . U P B 2
F13 F -0.085(7) 0.382(3) 0.829(3) 0.128(19) Uani 0.28(2) 1 d . U P B 2
F14 F 0.058(12) 0.235(5) 0.809(3) 0.15(2) Uani 0.28(2) 1 d . U P B 2
F15 F 0.183(6) 0.325(3) 0.879(2) 0.086(12) Uani 0.28(2) 1 d . U P B 2
F16 F 0.206(8) 0.685(3) 0.494(2) 0.152(16) Uani 0.47(3) 1 d . U P C 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
Ag1 N1 2.107(12) . ?
Ag1 N2 2.116(12) . ?
Ag2 N3 2.122(10) . ?
Ag2 N4 2.098(11) . ?
Cl2 C33 1.768(15) . ?
Cl1 C33 1.731(16) . ?
N3 C8 1.353(16) . ?
N3 C9 1.365(16) . ?
Cl4 C42 1.79(5) . ?
N4 C3 1.347(16) . ?
N4 C14 1.366(17) . ?
N1 C10 1.356(18) . ?
N1 C18 1.358(17) . ?
Cl3 C42 1.87(6) . ?
N2 C13 1.363(18) . ?
N2 C30 1.325(19) . ?
C1 C2 1.441(19) . ?
C1 C6 1.141(17) . ?
C2 C4 1.395(17) . ?
C2 C31 1.379(18) . ?
C3 H3 0.9500 . ?
C3 C15 1.399(19) . ?
C4 C25 1.383(18) . ?
C4 C41 1.48(2) . ?
C4 Ag9 1.97(2) . ?
C5 C12 1.45(2) . ?
C5 C23 1.404(19) . ?
C5 C27 1.385(19) . ?
F1 B1 1.46(3) . ?
C6 C14 1.45(2) . ?
F2 B1 1.32(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(18) . ?
C7 C32 1.375(19) . ?
C8 C40 1.44(2) . ?
C8 Ag9 2.10(2) . ?
C9 H9 0.9500 . ?
C9 C17 1.347(18) . ?
C10 C20 1.44(2) . ?
C10 C28 1.364(19) . ?
C11 H11 0.9500 . ?
C11 C15 1.352(19) . ?
C11 C19 1.401(18) . ?
C12 C22 1.13(2) . ?
C13 C21 1.41(2) . ?
C13 C22 1.45(2) . ?
C14 C19 1.377(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C25 1.379(18) . ?
C16 C26 1.379(19) . ?
C17 H17 0.9500 . ?
C17 C32 1.367(19) . ?
C18 H18 0.9500 . ?
C18 C34 1.37(2) . ?
C19 H19 0.9500 . ?
C20 C29 1.19(2) . ?
C21 H21 0.9500 . ?
C21 C24 1.35(2) . ?
F3 B2 1.33(3) . ?
C23 C29 1.44(2) . ?
C23 C37 1.38(2) . ?
F4 B2 1.29(3) . ?
C24 H24 0.9500 . ?
C24 C36 1.40(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C31 1.421(19) . ?
C27 H27 0.9500 . ?
C27 C38 1.36(2) . ?
C28 H28 0.9500 . ?
C28 C39 1.41(2) . ?
C30 H30 0.9500 . ?
C30 C36 1.38(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C39 1.36(2) . ?
C35 H35 0.9500 . ?
C35 C37 1.41(2) . ?
C35 C38 1.37(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
F5 B1 1.37(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
F6 B1 1.34(2) . ?
F7 B2 1.43(3) . ?
F8 B2 1.31(3) . ?
B1 F12 1.49(4) . ?
B1 F13 1.33(4) . ?
B1 F14 1.35(5) . ?
B1 F15 1.31(4) . ?
B2 F9 1.48(3) . ?
B2 F10 1.27(3) . ?
B2 F11 1.22(4) . ?
B2 F16 1.40(4) . ?
C40 C41 1.159(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 178.3(5) . . ?
N4 Ag2 N3 176.6(4) . . ?
C8 N3 Ag2 120.2(9) . . ?
C8 N3 C9 117.2(11) . . ?
C9 N3 Ag2 122.6(9) . . ?
C3 N4 Ag2 119.8(10) . . ?
C3 N4 C14 119.0(12) . . ?
C14 N4 Ag2 121.1(9) . . ?
C10 N1 Ag1 120.3(9) . . ?
C10 N1 C18 117.3(13) . . ?
C18 N1 Ag1 122.2(11) . . ?
C13 N2 Ag1 120.9(10) . . ?
C30 N2 Ag1 120.3(10) . . ?
C30 N2 C13 118.8(13) . . ?
C6 C1 C2 178.9(15) . . ?
C4 C2 C1 120.7(12) . . ?
C31 C2 C1 118.3(12) . . ?
C31 C2 C4 120.9(12) . . ?
N4 C3 H3 119.2 . . ?
N4 C3 C15 121.5(13) . . ?
C15 C3 H3 119.2 . . ?
C2 C4 C41 116.6(17) . . ?
C2 C4 Ag9 122.1(12) . . ?
C25 C4 C2 118.6(12) . . ?
C25 C4 C41 124.7(18) . . ?
C25 C4 Ag9 119.2(13) . . ?
C23 C5 C12 121.3(12) . . ?
C27 C5 C12 119.4(15) . . ?
C27 C5 C23 119.2(15) . . ?
C1 C6 C14 176.5(15) . . ?
C8 C7 H7 120.0 . . ?
C32 C7 H7 120.0 . . ?
C32 C7 C8 120.0(13) . . ?
N3 C8 C7 122.2(12) . . ?
N3 C8 C40 118.4(15) . . ?
N3 C8 Ag9 119.6(12) . . ?
C7 C8 C40 119.1(16) . . ?
C7 C8 Ag9 118.2(12) . . ?
N3 C9 H9 119.4 . . ?
C17 C9 N3 121.2(13) . . ?
C17 C9 H9 119.4 . . ?
N1 C10 C20 116.6(13) . . ?
N1 C10 C28 122.3(14) . . ?
C28 C10 C20 121.1(14) . . ?
C15 C11 H11 119.7 . . ?
C15 C11 C19 120.6(13) . . ?
C19 C11 H11 119.7 . . ?
C22 C12 C5 177.0(17) . . ?
N2 C13 C21 122.2(14) . . ?
N2 C13 C22 116.2(14) . . ?
C21 C13 C22 121.5(14) . . ?
N4 C14 C6 116.3(13) . . ?
N4 C14 C19 121.6(12) . . ?
C19 C14 C6 122.1(13) . . ?
C3 C15 H15 120.5 . . ?
C11 C15 C3 119.0(13) . . ?
C11 C15 H15 120.5 . . ?
C25 C16 H16 120.0 . . ?
C26 C16 H16 120.0 . . ?
C26 C16 C25 119.9(12) . . ?
C9 C17 H17 118.7 . . ?
C9 C17 C32 122.5(14) . . ?
C32 C17 H17 118.7 . . ?
N1 C18 H18 118.6 . . ?
N1 C18 C34 122.7(15) . . ?
C34 C18 H18 118.6 . . ?
C11 C19 H19 120.9 . . ?
C14 C19 C11 118.3(13) . . ?
C14 C19 H19 120.9 . . ?
C29 C20 C10 178.3(17) . . ?
C13 C21 H21 121.5 . . ?
C24 C21 C13 117.1(16) . . ?
C24 C21 H21 121.5 . . ?
C12 C22 C13 177.9(17) . . ?
C5 C23 C29 120.6(13) . . ?
C37 C23 C5 121.2(14) . . ?
C37 C23 C29 118.1(14) . . ?
C21 C24 H24 119.4 . . ?
C21 C24 C36 121.2(16) . . ?
C36 C24 H24 119.4 . . ?
C4 C25 H25 119.2 . . ?
C16 C25 C4 121.6(13) . . ?
C16 C25 H25 119.2 . . ?
C16 C26 H26 120.3 . . ?
C16 C26 C31 119.4(13) . . ?
C31 C26 H26 120.3 . . ?
C5 C27 H27 119.8 . . ?
C38 C27 C5 120.5(17) . . ?
C38 C27 H27 119.8 . . ?
C10 C28 H28 120.3 . . ?
C10 C28 C39 119.4(16) . . ?
C39 C28 H28 120.3 . . ?
C20 C29 C23 176.9(15) . . ?
N2 C30 H30 118.7 . . ?
N2 C30 C36 122.5(16) . . ?
C36 C30 H30 118.7 . . ?
C2 C31 C26 119.4(14) . . ?
C2 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C7 C32 H32 121.6 . . ?
C17 C32 C7 116.8(14) . . ?
C17 C32 H32 121.6 . . ?
Cl2 C33 H33A 109.4 . . ?
Cl2 C33 H33B 109.4 . . ?
Cl1 C33 Cl2 111.3(9) . . ?
Cl1 C33 H33A 109.4 . . ?
Cl1 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C18 C34 H34 120.1 . . ?
C39 C34 C18 119.9(16) . . ?
C39 C34 H34 120.1 . . ?
C37 C35 H35 119.4 . . ?
C38 C35 H35 119.4 . . ?
C38 C35 C37 121.2(17) . . ?
C24 C36 H36 120.9 . . ?
C30 C36 C24 118.2(16) . . ?
C30 C36 H36 120.9 . . ?
C23 C37 C35 117.4(17) . . ?
C23 C37 H37 121.3 . . ?
C35 C37 H37 121.3 . . ?
C27 C38 C35 120.4(17) . . ?
C27 C38 H38 119.8 . . ?
C35 C38 H38 119.8 . . ?
C28 C39 H39 120.9 . . ?
C34 C39 C28 118.2(16) . . ?
C34 C39 H39 120.9 . . ?
F2 B1 F1 104.3(17) . . ?
F2 B1 F5 112.9(18) . . ?
F2 B1 F6 116(2) . . ?
F5 B1 F1 106.2(17) . . ?
F6 B1 F1 103.7(18) . . ?
F6 B1 F5 112.0(19) . . ?
F13 B1 F12 100(3) . . ?
F13 B1 F14 110(4) . . ?
F14 B1 F12 99(4) . . ?
F15 B1 F12 109(3) . . ?
F15 B1 F13 114(3) . . ?
F15 B1 F14 121(4) . . ?
F3 B2 F7 103(2) . . ?
F4 B2 F3 133(3) . . ?
F4 B2 F7 107(2) . . ?
F4 B2 F8 109(3) . . ?
F8 B2 F3 99(2) . . ?
F8 B2 F7 102(2) . . ?
F10 B2 F9 111(4) . . ?
F10 B2 F16 128(4) . . ?
F11 B2 F9 100(3) . . ?
F11 B2 F10 124(3) . . ?
F11 B2 F16 91(4) . . ?
F16 B2 F9 97(3) . . ?
C41 C40 C8 174(4) . . ?
C40 C41 C4 169(5) . . ?
C4 Ag9 C8 172.9(15) . . ?
Cl4 C42 Cl3 101(3) . . ?
Cl4 C42 H42A 111.7 . . ?
Cl4 C42 H42B 111.7 . . ?
Cl3 C42 H42A 111.7 . . ?
Cl3 C42 H42B 111.7 . . ?
H42A C42 H42B 109.4 . . ?

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

data_ag_ag_505-soe
_database_code_depnum_ccdc_archive 'CCDC 1989941'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au Br2, C20 H13 N2'
_chemical_formula_sum            'C20 H13 Au Br2 N2'
_chemical_formula_weight         638.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8505(11)
_cell_length_b                   19.339(3)
_cell_length_c                   12.8209(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.217(3)
_cell_angle_gamma                90
_cell_volume                     1878.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4226
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.988
_cell_measurement_theta_min      2.674
_shelx_estimated_absorpt_T_max   0.409
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    12.092
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1231 before and 0.0613 after correction. 
The Ratio of minimum to maximum transmission is 0.8085. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8085
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2345
_reflns_number_total             3320
_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 AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.049
_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)+(0.0509P)²+16.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60694(6) 0.33215(2) 0.04093(4) 0.03764(17) Uani 1 1 d . . . . .
Br1 Br 0.86039(16) 0.38720(6) 0.15307(10) 0.0466(3) Uani 1 1 d . . . . .
Br2 Br 0.35588(16) 0.27376(7) -0.06929(10) 0.0487(3) Uani 1 1 d . . . . .
N1 N 0.7922(11) 0.6055(4) 0.4045(7) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.718801 0.570818 0.382834 0.037 Uiso 1 1 calc R . . . .
N2 N 0.5593(11) 0.5039(5) 0.2839(7) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.6210(14) 0.4062(6) 0.5150(9) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.8723(13) 0.4993(6) 0.6278(9) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.8396(14) 0.4387(6) 0.6861(8) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.8848(14) 0.5464(6) 0.5722(8) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.3794(14) 0.4036(6) 0.2428(9) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.337367 0.362235 0.267268 0.043 Uiso 1 1 calc R . . . .
C6 C 1.0140(14) 0.6597(6) 0.5407(9) 0.034(3) Uani 1 1 d . . . . .
H6 H 1.087039 0.661110 0.612675 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6693(14) 0.3347(5) 0.6809(9) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.579320 0.303785 0.644453 0.041 Uiso 1 1 calc R . . . .
C8 C 0.5675(14) 0.4240(6) 0.4231(10) 0.034(3) Uani 1 1 d . . . . .
C9 C 1.0203(16) 0.7121(6) 0.4697(10) 0.046(3) Uani 1 1 d . . . . .
H9 H 1.101344 0.749070 0.491807 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7577(16) 0.3216(6) 0.7856(10) 0.042(3) Uani 1 1 d . . . . .
H10 H 0.730144 0.281479 0.820624 0.050 Uiso 1 1 calc R . . . .
C11 C 0.9000(14) 0.6049(6) 0.5064(9) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.7075(13) 0.3922(6) 0.6264(9) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.4984(15) 0.5236(6) 0.1799(10) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.541617 0.565395 0.157306 0.051 Uiso 1 1 calc R . . . .
C14 C 0.8886(15) 0.3669(6) 0.8416(9) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.951000 0.356942 0.914103 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5010(14) 0.4437(6) 0.3135(9) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.9109(15) 0.7115(6) 0.3672(11) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.915105 0.747819 0.318022 0.053 Uiso 1 1 calc R . . . .
C17 C 0.9276(15) 0.4260(6) 0.7919(9) 0.040(3) Uani 1 1 d . . . . .
H17 H 1.014387 0.457494 0.830489 0.048 Uiso 1 1 calc R . . . .
C18 C 0.7947(15) 0.6573(6) 0.3365(10) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.715663 0.656943 0.266226 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3756(14) 0.4855(6) 0.1047(9) 0.040(3) Uani 1 1 d . . . . .
H19 H 0.331603 0.501718 0.032700 0.048 Uiso 1 1 calc R . . . .
C20 C 0.3182(15) 0.4234(6) 0.1362(10) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.238326 0.394924 0.085632 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.3786(13) . ?
Au1 Br2 2.3863(13) . ?
N1 H1 0.8800 . ?
N1 C11 1.357(13) . ?
N1 C18 1.333(13) . ?
N2 C13 1.348(14) . ?
N2 C15 1.341(14) . ?
C1 C8 1.193(15) . ?
C1 C12 1.437(15) . ?
C2 C3 1.449(15) . ?
C2 C4 1.177(14) . ?
C3 C12 1.433(15) . ?
C3 C17 1.374(15) . ?
C4 C11 1.433(15) . ?
C5 H5 0.9500 . ?
C5 C15 1.371(15) . ?
C5 C20 1.378(16) . ?
C6 H6 0.9500 . ?
C6 C9 1.372(16) . ?
C6 C11 1.383(14) . ?
C7 H7 0.9500 . ?
C7 C10 1.363(16) . ?
C7 C12 1.387(15) . ?
C8 C15 1.417(16) . ?
C9 H9 0.9500 . ?
C9 C16 1.368(16) . ?
C10 H10 0.9500 . ?
C10 C14 1.396(16) . ?
C13 H13 0.9500 . ?
C13 C19 1.385(16) . ?
C14 H14 0.9500 . ?
C14 C17 1.382(16) . ?
C16 H16 0.9500 . ?
C16 C18 1.377(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.380(16) . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Au1 Br2 178.33(5) . . ?
C11 N1 H1 119.2 . . ?
C18 N1 H1 119.2 . . ?
C18 N1 C11 121.6(9) . . ?
C15 N2 C13 117.8(10) . . ?
C8 C1 C12 171.0(12) . . ?
C4 C2 C3 173.3(11) . . ?
C12 C3 C2 115.7(9) . . ?
C17 C3 C2 122.9(10) . . ?
C17 C3 C12 121.4(10) . . ?
C2 C4 C11 178.7(11) . . ?
C15 C5 H5 120.0 . . ?
C15 C5 C20 120.0(11) . . ?
C20 C5 H5 120.0 . . ?
C9 C6 H6 120.4 . . ?
C9 C6 C11 119.2(10) . . ?
C11 C6 H6 120.4 . . ?
C10 C7 H7 119.2 . . ?
C10 C7 C12 121.6(10) . . ?
C12 C7 H7 119.2 . . ?
C1 C8 C15 178.5(12) . . ?
C6 C9 H9 119.7 . . ?
C16 C9 C6 120.6(11) . . ?
C16 C9 H9 119.7 . . ?
C7 C10 H10 119.8 . . ?
C7 C10 C14 120.4(11) . . ?
C14 C10 H10 119.8 . . ?
N1 C11 C4 116.5(9) . . ?
N1 C11 C6 119.2(10) . . ?
C6 C11 C4 124.3(10) . . ?
C3 C12 C1 120.0(10) . . ?
C7 C12 C1 122.9(10) . . ?
C7 C12 C3 117.1(10) . . ?
N2 C13 H13 118.7 . . ?
N2 C13 C19 122.6(11) . . ?
C19 C13 H13 118.7 . . ?
C10 C14 H14 119.9 . . ?
C17 C14 C10 120.3(11) . . ?
C17 C14 H14 119.9 . . ?
N2 C15 C5 122.3(11) . . ?
N2 C15 C8 116.7(10) . . ?
C5 C15 C8 121.0(11) . . ?
C9 C16 H16 120.6 . . ?
C9 C16 C18 118.9(12) . . ?
C18 C16 H16 120.6 . . ?
C3 C17 C14 119.2(11) . . ?
C3 C17 H17 120.4 . . ?
C14 C17 H17 120.4 . . ?
N1 C18 C16 120.5(11) . . ?
N1 C18 H18 119.7 . . ?
C16 C18 H18 119.7 . . ?
C13 C19 H19 120.6 . . ?
C20 C19 C13 118.8(11) . . ?
C20 C19 H19 120.6 . . ?
C5 C20 C19 118.4(11) . . ?
C5 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?

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

data_acr-i-clamp
_database_code_depnum_ccdc_archive 'CCDC 1988177'
loop_
_audit_author_name
_audit_author_address
'Sigurd Oien-Odegaard'
;University of Oslo
Norway
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H12 I1 N2), 1.5(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C41.50 H27 B2 Cl3 F8 I2 N4'
_chemical_formula_weight         1115.44
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0108(4)
_cell_length_b                   14.2732(8)
_cell_length_c                   21.1647(12)
_cell_angle_alpha                86.9030(10)
_cell_angle_beta                 87.8040(10)
_cell_angle_gamma                77.8980(10)
_cell_volume                     2067.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.272
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1349 before and 0.0496 after correction. 
The Ratio of minimum to maximum transmission is 0.8155. 
The λ/2 correction factor is Not present.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.632
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8155
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37838
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      99.97
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'long tubular collimator'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8677
_reflns_number_total             10247
_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 AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10247
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+5.4447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C35-C8 \\sim C16-C2 \\sim C46-C21 \\sim C36-C12 \\sim N4-C44 \\sim N3-C45
 with sigma of 0.02
 C44-C45 \\sim C35-C2 \\sim C46-C36
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C46) = Uanis(I5) = Uanis(C36) = Uanis(I2) = Uanis(C44) = Uanis(C45)
Uanis(C35) = Uanis(I6) = Uanis(C2)
Uanis(C39) = Uanis(I4) = Uanis(C38)
4. Others
 1*[Sof(I3)+Sof(C37)+Sof(C42)]+1*[Sof(I1)+Sof(C40)+Sof(C41)]+1*[Sof(I4)+
 Sof(C38)+Sof(C39)]=1 with esd of 0.0001
 1*[Sof(I2)+Sof(C44)+Sof(C45)]+1*[Sof(I5)+Sof(C36)+Sof(C46)]+1*[Sof(C2)+
 Sof(C35)+Sof(I6)]=1 with esd of 0.0001
 Sof(C44)=Sof(C45)=1-FVAR(1)
 Sof(I2)=FVAR(1)
 Sof(C37)=Sof(C42)=1-FVAR(2)
 Sof(I3)=FVAR(2)
 Sof(C40)=Sof(C41)=1-FVAR(3)
 Sof(I1)=FVAR(3)
 Sof(C38)=Sof(C39)=1-FVAR(4)
 Sof(I4)=FVAR(4)
 Sof(C36)=Sof(C46)=1-FVAR(5)
 Sof(I5)=FVAR(5)
 Sof(C2)=Sof(C35)=1-FVAR(6)
 Sof(I6)=FVAR(6)
 Sof(F8)=Sof(F12)=1-FVAR(7)
 Sof(F11)=Sof(F10)=FVAR(7)
 Fixed Sof: F3(0.5) F6(0.5) F5(0.5) F4(0.5) Cl2(0.5) Cl1(0.5) C0AA(0.5)
 H0AA(0.5) H0AB(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C0AA(H0AA,H0AB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
I2 I 0.38737(4) 0.75619(2) 0.67656(2) 0.02947(9) Uani 0.8082(9) 1 d . . P A 1
I1 I 1.11776(9) 0.20795(4) 0.23472(3) 0.02518(18) Uani 0.5240(14) 1 d . . P B 1
I4 I 1.02541(13) 0.31576(8) 0.37684(4) 0.0326(3) Uani 0.2739(14) 1 d . . P C 2
Cl4 Cl 0.41581(15) 0.80279(7) 0.26156(5) 0.0430(2) Uani 1 1 d . . . . .
I3 I 0.9243(2) 0.45581(14) 0.23512(9) 0.0271(5) Uani 0.2021(14) 1 d . . P D 2
Cl3 Cl 0.3695(2) 0.94049(9) 0.15387(5) 0.0624(3) Uani 1 1 d . . . . .
I5 I 0.3516(3) 0.86375(14) 0.82483(10) 0.02947(9) Uani 0.1289(6) 1 d . . P E 2
F1 F 1.0042(4) 0.7130(2) 0.20677(11) 0.0552(7) Uani 1 1 d . . . . .
F11 F 0.8339(6) 0.1599(2) 0.49741(17) 0.0598(11) Uani 0.899(7) 1 d . . P F 1
F10 F 0.5155(4) 0.2043(2) 0.52163(17) 0.0612(11) Uani 0.899(7) 1 d . . P F 1
F7 F 0.7287(5) 0.23027(19) 0.58899(13) 0.0597(7) Uani 1 1 d . . . G 1
F9 F 0.6813(5) 0.31919(19) 0.49750(13) 0.0712(9) Uani 1 1 d . . . H 1
C2 C 0.5230(7) 0.6420(4) 0.8359(2) 0.0338(8) Uani 0.9373(8) 1 d D . P I 1
N3 N 0.5235(4) 0.6039(2) 0.67280(15) 0.0349(7) Uani 1 1 d D . . . .
N4 N 0.2561(4) 0.9143(2) 0.68476(16) 0.0344(6) Uani 1 1 d D . . . .
N1 N 1.0279(4) 0.2892(2) 0.14812(15) 0.0336(6) Uani 1 1 d . . . . .
F2 F 0.8151(4) 0.6711(2) 0.1352(2) 0.0908(13) Uani 1 1 d . . . . .
C3 C 0.9598(4) 0.3856(2) 0.14927(15) 0.0251(6) Uani 1 1 d . . . . .
F3 F 1.148(2) 0.6217(9) 0.1231(9) 0.056(2) Uani 0.5 1 d . . P J 2
C4 C 0.8733(4) 0.5156(3) 0.32056(15) 0.0278(7) Uani 1 1 d . . . . .
C5 C 0.9240(5) 0.3931(3) 0.03753(17) 0.0358(8) Uani 1 1 d . . . . .
H5 H 0.887758 0.429121 -0.000788 0.043 Uiso 1 1 calc R . . . .
C1 C 0.9083(5) 0.4620(3) 0.37709(15) 0.0297(7) Uani 1 1 d . . . . .
C6 C 0.9089(5) 0.4386(3) 0.09392(17) 0.0325(7) Uani 1 1 d . . . . .
H6 H 0.863756 0.506162 0.094551 0.039 Uiso 1 1 calc R . . . .
C7 C 0.9917(5) 0.2954(3) 0.03688(17) 0.0370(8) Uani 1 1 d . . . . .
H7 H 1.001847 0.263684 -0.001810 0.044 Uiso 1 1 calc R . . . .
C8 C 0.5785(5) 0.5522(3) 0.72671(17) 0.0330(7) Uani 1 1 d D . . . .
N2 N 1.2033(5) 0.1289(3) 0.32244(16) 0.0392(7) Uani 1 1 d . . . . .
C9 C 1.0442(5) 0.2441(3) 0.09234(17) 0.0345(7) Uani 1 1 d . . . . .
H9 H 1.092276 0.176745 0.091962 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7985(5) 0.6122(3) 0.32183(17) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.774938 0.649244 0.283199 0.039 Uiso 1 1 calc R . . . .
C11 C 0.6656(5) 0.4555(3) 0.7246(2) 0.0419(9) Uani 1 1 d . . . . .
H11 H 0.703568 0.419366 0.762700 0.050 Uiso 1 1 calc R . . . .
C12 C 0.2460(5) 0.9541(2) 0.74153(18) 0.0322(7) Uani 1 1 d D . . . .
C13 C 1.1703(5) 0.1734(3) 0.37800(16) 0.0326(7) Uani 1 1 d . . . . .
C14 C 1.2900(5) 0.0351(3) 0.3211(2) 0.0372(8) Uani 1 1 d . . . . .
H14 H 1.312118 0.005055 0.281719 0.045 Uiso 1 1 calc R . . . .
C15 C 0.7889(5) 0.6024(3) 0.43490(18) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.759149 0.632010 0.474209 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5063(5) 0.6817(3) 0.89321(18) 0.0367(8) Uani 1 1 d D . . . .
C17 C 0.7569(5) 0.6563(3) 0.37871(18) 0.0389(8) Uani 1 1 d . . . . .
H17 H 0.706506 0.723413 0.379164 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8633(5) 0.5064(3) 0.43355(17) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.884528 0.469302 0.472258 0.043 Uiso 1 1 calc R . . . .
C19 C 1.3471(6) -0.0176(3) 0.3767(2) 0.0424(9) Uani 1 1 d . . . . .
H19 H 1.407881 -0.083653 0.375926 0.051 Uiso 1 1 calc R . . . .
C20 C 0.0999(5) 1.1061(3) 0.6931(3) 0.0498(11) Uani 1 1 d . . . . .
H20 H 0.045723 1.172634 0.695841 0.060 Uiso 1 1 calc R . . . .
C21 C 0.4410(5) 0.7801(3) 0.89688(18) 0.0418(9) Uani 1 1 d D . . . .
C22 C 0.6972(6) 0.4120(3) 0.6682(2) 0.0484(10) Uani 1 1 d . . . . .
H22 H 0.757677 0.346004 0.666624 0.058 Uiso 1 1 calc R . . . .
C23 C 0.1108(5) 1.0643(3) 0.6359(2) 0.0469(10) Uani 1 1 d . . . . .
H23 H 0.064016 1.101512 0.598959 0.056 Uiso 1 1 calc R . . . .
C24 C 1.2281(6) 0.1219(3) 0.43374(19) 0.0407(8) Uani 1 1 d . . . . .
H24 H 1.207607 0.152668 0.472847 0.049 Uiso 1 1 calc R . . . .
C25 C 0.1896(5) 0.9687(3) 0.6325(2) 0.0388(8) Uani 1 1 d . . . . .
H25 H 0.197979 0.939708 0.592841 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5532(5) 0.5613(3) 0.61733(19) 0.0425(9) Uani 1 1 d . . . . .
H26 H 0.513974 0.597654 0.579369 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1679(5) 1.0515(3) 0.7472(2) 0.0431(9) Uani 1 1 d . . . . .
H27 H 0.161271 1.079975 0.786959 0.052 Uiso 1 1 calc R . . . .
C28 C 1.3139(6) 0.0275(3) 0.4326(2) 0.0466(10) Uani 1 1 d . . . . .
H28 H 1.351254 -0.007678 0.471171 0.056 Uiso 1 1 calc R . . . .
C29 C 0.6405(6) 0.4649(3) 0.6146(2) 0.0506(11) Uani 1 1 d . . . . .
H29 H 0.660575 0.435884 0.574874 0.061 Uiso 1 1 calc R . . . .
F6 F 0.9040(13) 0.7950(4) 0.1155(3) 0.0680(18) Uani 0.5 1 d . . P J 1
C30 C 0.4134(7) 0.8179(3) 0.1788(2) 0.0459(9) Uani 1 1 d . . . . .
H30A H 0.310653 0.788096 0.162634 0.055 Uiso 1 1 calc R . . . .
H30B H 0.540570 0.784732 0.160792 0.055 Uiso 1 1 calc R . . . .
C31 C 0.5600(6) 0.6252(4) 0.9486(2) 0.0543(12) Uani 1 1 d . . . . .
H31 H 0.603754 0.557668 0.947358 0.065 Uiso 1 1 calc R . . . .
C32 C 0.4354(7) 0.8210(5) 0.9552(2) 0.0672(16) Uani 1 1 d . . . . .
H32 H 0.393169 0.888486 0.957848 0.081 Uiso 1 1 calc R . . . .
C33 C 0.5471(8) 0.6711(6) 1.0052(2) 0.078(2) Uani 1 1 d . . . . .
H33 H 0.580596 0.633489 1.043142 0.094 Uiso 1 1 calc R . . . .
B1 B 0.6929(7) 0.2290(3) 0.5246(2) 0.0408(10) Uani 1 1 d . . . . .
C34 C 0.4894(8) 0.7659(6) 1.0084(3) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.486215 0.794929 1.047906 0.107 Uiso 1 1 calc R . . . .
B2 B 0.9800(8) 0.7019(3) 0.1440(2) 0.0433(11) Uani 1 1 d . . . . .
C35 C 0.5470(6) 0.5984(3) 0.7843(2) 0.0338(8) Uani 0.9373(8) 1 d D . P I 1
C36 C 0.3161(5) 0.8942(3) 0.7952(2) 0.02947(9) Uani 0.8711(6) 1 d D . P E 1
C37 C 0.9363(8) 0.4291(4) 0.2094(3) 0.0271(12) Uani 0.7979(14) 1 d . . P D 1
C38 C 1.0852(9) 0.2738(5) 0.3774(3) 0.0326(3) Uani 0.7261(14) 1 d . . P C 1
C39 C 0.9995(8) 0.3615(5) 0.3765(3) 0.0326(3) Uani 0.7261(14) 1 d . . P C 1
C40 C 1.0894(14) 0.2317(8) 0.2102(6) 0.0239(19) Uani 0.4760(14) 1 d . . P B 2
C41 C 1.1395(15) 0.1876(9) 0.2600(6) 0.026(2) Uani 0.4760(14) 1 d . . P B 2
C42 C 0.9118(11) 0.4670(6) 0.2609(3) 0.0257(14) Uani 0.7979(14) 1 d . . P D 1
I6 I 0.5359(6) 0.6163(3) 0.8160(3) 0.0338(8) Uani 0.0627(8) 1 d . . P I 2
C44 C 0.352(2) 0.8130(9) 0.6805(9) 0.02947(9) Uani 0.1918(9) 1 d D . P A 2
C45 C 0.451(3) 0.7103(8) 0.6787(9) 0.02947(9) Uani 0.1918(9) 1 d D . P A 2
C46 C 0.3764(6) 0.8371(3) 0.8441(2) 0.02947(9) Uani 0.8711(6) 1 d D . P E 1
F8 F 0.870(6) 0.227(3) 0.5449(18) 0.110(18) Uani 0.101(7) 1 d . . P F 2
F5 F 1.0394(11) 0.7788(5) 0.1112(3) 0.0611(18) Uani 0.5 1 d . . P J 2
F4 F 1.115(2) 0.6535(10) 0.1170(8) 0.077(4) Uani 0.5 1 d . . P J 1
F12 F 0.726(5) 0.173(3) 0.465(2) 0.073(13) Uani 0.101(7) 1 d . . P F 2
Cl2 Cl 0.2456(3) 1.06152(16) 0.98314(14) 0.0595(6) Uani 0.5 1 d . . P K -1
Cl1 Cl -0.0504(6) 0.9514(2) 1.01428(15) 0.0502(7) Uani 0.5 1 d . . P K -1
C0AA C 0.0320(18) 1.0308(8) 0.9605(6) 0.039(2) Uani 0.5 1 d . . P K -1
H0AA H -0.070607 1.089817 0.955660 0.047 Uiso 0.5 1 calc R . P K -1
H0AB H 0.055058 1.001572 0.918821 0.047 Uiso 0.5 1 calc R . P K -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
I2 N3 2.188(3) . ?
I2 N4 2.265(3) . ?
I1 N1 2.157(3) . ?
I1 N2 2.158(3) . ?
I4 C1 2.077(4) . ?
I4 C13 2.072(4) . ?
Cl4 C30 1.753(4) . ?
I3 C3 2.103(4) . ?
I3 C4 2.029(4) . ?
Cl3 C30 1.768(5) . ?
I5 C12 2.185(4) . ?
I5 C21 1.925(5) . ?
F1 B2 1.368(5) . ?
F11 B1 1.375(5) . ?
F10 B1 1.367(6) . ?
F7 B1 1.396(5) . ?
F9 B1 1.369(5) . ?
C2 C16 1.356(6) . ?
C2 C35 1.275(6) . ?
N3 C8 1.349(5) . ?
N3 C26 1.340(5) . ?
N3 C45 1.509(11) . ?
N4 C12 1.350(5) . ?
N4 C25 1.355(5) . ?
N4 C44 1.467(11) . ?
N1 C3 1.360(4) . ?
N1 C9 1.365(5) . ?
N1 C40 1.538(13) . ?
F2 B2 1.343(6) . ?
C3 C6 1.377(5) . ?
C3 C37 1.435(8) . ?
F3 B2 1.529(13) . ?
C4 C1 1.386(4) . ?
C4 C10 1.370(5) . ?
C4 C42 1.462(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C5 C7 1.376(6) . ?
C1 C18 1.378(5) . ?
C1 C39 1.443(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C9 1.370(5) . ?
C8 C11 1.389(5) . ?
C8 C35 1.405(6) . ?
C8 I6 2.127(7) . ?
N2 C13 1.356(5) . ?
N2 C14 1.350(5) . ?
N2 C41 1.554(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C17 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C22 1.363(6) . ?
C12 C27 1.393(5) . ?
C12 C36 1.423(5) . ?
C13 C24 1.384(5) . ?
C13 C38 1.432(8) . ?
C14 H14 0.9500 . ?
C14 C19 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C17 1.380(6) . ?
C15 C18 1.361(6) . ?
C16 C21 1.389(6) . ?
C16 C31 1.403(6) . ?
C16 I6 1.909(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C28 1.367(6) . ?
C20 H20 0.9500 . ?
C20 C23 1.372(7) . ?
C20 C27 1.390(7) . ?
C21 C32 1.389(6) . ?
C21 C46 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C29 1.354(7) . ?
C23 H23 0.9500 . ?
C23 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C24 C28 1.357(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C29 1.387(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
F6 B2 1.433(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C33 1.387(8) . ?
C32 H32 0.9500 . ?
C32 C34 1.358(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.334(10) . ?
B1 F8 1.32(4) . ?
B1 F12 1.51(3) . ?
C34 H34 0.9500 . ?
B2 F5 1.396(7) . ?
B2 F4 1.195(16) . ?
C36 C46 1.308(6) . ?
C37 C42 1.233(10) . ?
C38 C39 1.269(9) . ?
C40 C41 1.223(18) . ?
C44 C45 1.485(14) . ?
Cl2 C0AA 1.737(12) . ?
Cl1 C0AA 1.731(10) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 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
N3 I2 N4 177.05(11) . . ?
N1 I1 N2 178.79(13) . . ?
C13 I4 C1 174.00(13) . . ?
C4 I3 C3 174.77(15) . . ?
C21 I5 C12 177.77(18) . . ?
C35 C2 C16 175.2(6) . . ?
C8 N3 I2 119.8(2) . . ?
C8 N3 C45 116.4(8) . . ?
C26 N3 I2 120.6(3) . . ?
C26 N3 C8 119.5(4) . . ?
C26 N3 C45 123.7(8) . . ?
C12 N4 I2 119.9(2) . . ?
C12 N4 C25 120.3(3) . . ?
C12 N4 C44 118.4(8) . . ?
C25 N4 I2 119.8(3) . . ?
C25 N4 C44 121.2(8) . . ?
C3 N1 I1 119.7(2) . . ?
C3 N1 C9 120.4(3) . . ?
C3 N1 C40 119.3(5) . . ?
C9 N1 I1 119.9(3) . . ?
C9 N1 C40 120.3(5) . . ?
N1 C3 I3 121.0(2) . . ?
N1 C3 C6 120.1(3) . . ?
N1 C3 C37 118.3(3) . . ?
C6 C3 I3 118.9(2) . . ?
C6 C3 C37 121.5(4) . . ?
C1 C4 I3 122.4(3) . . ?
C1 C4 C42 119.1(4) . . ?
C10 C4 I3 118.2(2) . . ?
C10 C4 C1 119.4(3) . . ?
C10 C4 C42 121.5(4) . . ?
C6 C5 H5 120.1 . . ?
C7 C5 H5 120.1 . . ?
C7 C5 C6 119.9(4) . . ?
C4 C1 I4 120.4(3) . . ?
C4 C1 C39 120.0(4) . . ?
C18 C1 I4 120.2(3) . . ?
C18 C1 C4 119.5(3) . . ?
C18 C1 C39 120.5(4) . . ?
C3 C6 C5 119.6(3) . . ?
C3 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C7 H7 120.2 . . ?
C9 C7 C5 119.6(3) . . ?
C9 C7 H7 120.2 . . ?
N3 C8 C11 120.1(4) . . ?
N3 C8 C35 118.6(4) . . ?
N3 C8 I6 121.1(3) . . ?
C11 C8 C35 121.4(4) . . ?
C11 C8 I6 118.9(3) . . ?
C13 N2 I1 120.0(3) . . ?
C13 N2 C41 118.9(5) . . ?
C14 N2 I1 119.1(3) . . ?
C14 N2 C13 120.8(3) . . ?
C14 N2 C41 120.3(5) . . ?
N1 C9 C7 120.4(4) . . ?
N1 C9 H9 119.8 . . ?
C7 C9 H9 119.8 . . ?
C4 C10 H10 119.7 . . ?
C4 C10 C17 120.7(3) . . ?
C17 C10 H10 119.7 . . ?
C8 C11 H11 119.7 . . ?
C22 C11 C8 120.6(4) . . ?
C22 C11 H11 119.7 . . ?
N4 C12 I5 119.2(2) . . ?
N4 C12 C27 120.5(4) . . ?
N4 C12 C36 118.4(3) . . ?
C27 C12 I5 120.3(3) . . ?
C27 C12 C36 121.1(4) . . ?
N2 C13 I4 118.6(3) . . ?
N2 C13 C24 119.3(4) . . ?
N2 C13 C38 119.3(4) . . ?
C24 C13 I4 122.1(3) . . ?
C24 C13 C38 121.4(4) . . ?
N2 C14 H14 119.8 . . ?
N2 C14 C19 120.5(4) . . ?
C19 C14 H14 119.8 . . ?
C17 C15 H15 120.3 . . ?
C18 C15 H15 120.3 . . ?
C18 C15 C17 119.5(4) . . ?
C2 C16 C21 119.5(4) . . ?
C2 C16 C31 121.0(4) . . ?
C21 C16 C31 119.5(4) . . ?
C21 C16 I6 124.0(3) . . ?
C31 C16 I6 116.5(4) . . ?
C10 C17 H17 120.1 . . ?
C15 C17 C10 119.8(4) . . ?
C15 C17 H17 120.1 . . ?
C1 C18 H18 119.4 . . ?
C15 C18 C1 121.2(3) . . ?
C15 C18 H18 119.4 . . ?
C14 C19 H19 120.7 . . ?
C28 C19 C14 118.5(4) . . ?
C28 C19 H19 120.7 . . ?
C23 C20 H20 119.9 . . ?
C23 C20 C27 120.3(4) . . ?
C27 C20 H20 119.9 . . ?
C16 C21 I5 123.1(3) . . ?
C32 C21 I5 117.7(4) . . ?
C32 C21 C16 119.2(4) . . ?
C46 C21 C16 121.1(4) . . ?
C46 C21 C32 119.7(5) . . ?
C11 C22 H22 120.8 . . ?
C29 C22 C11 118.5(4) . . ?
C29 C22 H22 120.8 . . ?
C20 C23 H23 120.3 . . ?
C25 C23 C20 119.4(4) . . ?
C25 C23 H23 120.3 . . ?
C13 C24 H24 119.9 . . ?
C28 C24 C13 120.1(4) . . ?
C28 C24 H24 119.9 . . ?
N4 C25 C23 121.2(4) . . ?
N4 C25 H25 119.4 . . ?
C23 C25 H25 119.4 . . ?
N3 C26 H26 119.5 . . ?
N3 C26 C29 120.9(4) . . ?
C29 C26 H26 119.5 . . ?
C12 C27 H27 120.8 . . ?
C20 C27 C12 118.4(4) . . ?
C20 C27 H27 120.8 . . ?
C19 C28 H28 119.6 . . ?
C24 C28 C19 120.7(4) . . ?
C24 C28 H28 119.6 . . ?
C22 C29 C26 120.4(4) . . ?
C22 C29 H29 119.8 . . ?
C26 C29 H29 119.8 . . ?
Cl4 C30 Cl3 111.5(2) . . ?
Cl4 C30 H30A 109.3 . . ?
Cl4 C30 H30B 109.3 . . ?
Cl3 C30 H30A 109.3 . . ?
Cl3 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C16 C31 H31 121.0 . . ?
C33 C31 C16 118.0(5) . . ?
C33 C31 H31 121.0 . . ?
C21 C32 H32 119.6 . . ?
C34 C32 C21 120.9(6) . . ?
C34 C32 H32 119.6 . . ?
C31 C33 H33 118.8 . . ?
C34 C33 C31 122.5(6) . . ?
C34 C33 H33 118.8 . . ?
F11 B1 F7 109.2(4) . . ?
F10 B1 F11 109.4(4) . . ?
F10 B1 F7 105.8(4) . . ?
F10 B1 F9 109.1(4) . . ?
F9 B1 F11 114.0(4) . . ?
F9 B1 F7 109.1(4) . . ?
F8 B1 F12 105(2) . . ?
C32 C34 H34 120.0 . . ?
C33 C34 C32 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
F1 B2 F3 106.6(7) . . ?
F1 B2 F6 107.6(5) . . ?
F1 B2 F5 106.3(4) . . ?
F2 B2 F1 111.0(4) . . ?
F2 B2 F3 106.2(7) . . ?
F2 B2 F6 92.9(5) . . ?
F2 B2 F5 126.2(5) . . ?
F5 B2 F3 98.4(7) . . ?
F4 B2 F1 115.8(9) . . ?
F4 B2 F2 110.7(10) . . ?
F4 B2 F6 116.6(9) . . ?
C2 C35 C8 178.0(5) . . ?
C46 C36 C12 177.9(4) . . ?
C42 C37 C3 178.6(7) . . ?
C39 C38 C13 176.5(6) . . ?
C38 C39 C1 177.6(7) . . ?
C41 C40 N1 178.7(13) . . ?
C40 C41 N2 178.4(13) . . ?
C37 C42 C4 176.9(8) . . ?
C16 I6 C8 175.6(3) . . ?
N4 C44 C45 177.9(17) . . ?
C44 C45 N3 171.6(16) . . ?
C36 C46 C21 177.6(4) . . ?
Cl2 C0AA H0AA 109.0 . . ?
Cl2 C0AA H0AB 109.0 . . ?
Cl1 C0AA Cl2 113.0(7) . . ?
Cl1 C0AA H0AA 109.0 . . ?
Cl1 C0AA H0AB 109.0 . . ?
H0AA C0AA H0AB 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 N3 C8 C11 -179.8(2) . . . . ?
I2 N3 C8 C35 -0.3(4) . . . . ?
I2 N3 C26 C29 179.6(3) . . . . ?
I2 N4 C12 C27 179.2(2) . . . . ?
I2 N4 C12 C36 -1.1(4) . . . . ?
I2 N4 C25 C23 -179.6(3) . . . . ?
I1 N1 C3 C6 177.6(2) . . . . ?
I1 N1 C3 C37 -4.6(4) . . . . ?
I1 N1 C9 C7 -178.5(3) . . . . ?
I1 N2 C13 C24 -179.3(3) . . . . ?
I1 N2 C13 C38 -2.3(5) . . . . ?
I1 N2 C14 C19 179.9(3) . . . . ?
I4 C1 C18 C15 179.1(3) . . . . ?
I4 C13 C24 C28 176.7(3) . . . . ?
I3 C3 C6 C5 -177.4(2) . . . . ?
I3 C4 C1 I4 2.0(4) . . . . ?
I3 C4 C1 C18 -177.5(2) . . . . ?
I3 C4 C10 C17 178.6(3) . . . . ?
I5 C12 C27 C20 -179.1(3) . . . . ?
I5 C21 C32 C34 177.6(4) . . . . ?
C2 C16 C21 C32 -176.2(4) . . . . ?
C2 C16 C21 C46 5.8(6) . . . . ?
C2 C16 C31 C33 177.3(4) . . . . ?
N3 C8 C11 C22 0.3(5) . . . . ?
N3 C26 C29 C22 0.0(5) . . . . ?
N4 C12 C27 C20 0.4(5) . . . . ?
N1 C3 C6 C5 1.2(5) . . . . ?
C3 N1 C9 C7 -0.2(5) . . . . ?
C4 C1 C18 C15 -1.4(5) . . . . ?
C4 C10 C17 C15 -0.8(5) . . . . ?
C5 C7 C9 N1 0.7(5) . . . . ?
C1 C4 C10 C17 -0.3(5) . . . . ?
C6 C5 C7 C9 -0.2(5) . . . . ?
C7 C5 C6 C3 -0.7(5) . . . . ?
C8 N3 C26 C29 -0.3(5) . . . . ?
C8 C11 C22 C29 -0.5(5) . . . . ?
N2 C13 C24 C28 -1.1(5) . . . . ?
N2 C14 C19 C28 -0.1(5) . . . . ?
C9 N1 C3 I3 177.9(2) . . . . ?
C9 N1 C3 C6 -0.8(5) . . . . ?
C9 N1 C3 C37 177.0(4) . . . . ?
C10 C4 C1 I4 -179.1(2) . . . . ?
C10 C4 C1 C18 1.4(5) . . . . ?
C10 C4 C1 C39 -175.7(4) . . . . ?
C11 C22 C29 C26 0.3(6) . . . . ?
C12 N4 C25 C23 -0.2(5) . . . . ?
C13 N2 C14 C19 0.0(5) . . . . ?
C13 C24 C28 C19 1.0(6) . . . . ?
C14 N2 C13 I4 -177.3(2) . . . . ?
C14 N2 C13 C24 0.5(5) . . . . ?
C14 N2 C13 C38 177.5(4) . . . . ?
C14 C19 C28 C24 -0.4(6) . . . . ?
C16 C21 C32 C34 -1.2(7) . . . . ?
C16 C31 C33 C34 -1.2(8) . . . . ?
C17 C15 C18 C1 0.3(5) . . . . ?
C18 C15 C17 C10 0.8(5) . . . . ?
C20 C23 C25 N4 0.4(5) . . . . ?
C21 C16 C31 C33 -0.7(6) . . . . ?
C21 C32 C34 C33 -0.7(9) . . . . ?
C23 C20 C27 C12 -0.2(5) . . . . ?
C25 N4 C12 I5 179.3(2) . . . . ?
C25 N4 C12 C27 -0.3(5) . . . . ?
C25 N4 C12 C36 179.5(3) . . . . ?
C26 N3 C8 C11 0.1(5) . . . . ?
C26 N3 C8 C35 179.6(3) . . . . ?
C26 N3 C8 I6 179.7(3) . . . . ?
C27 C20 C23 C25 -0.2(6) . . . . ?
C31 C16 C21 I5 -176.9(3) . . . . ?
C31 C16 C21 C32 1.8(5) . . . . ?
C31 C16 C21 C46 -176.2(4) . . . . ?
C31 C33 C34 C32 1.9(9) . . . . ?
C35 C8 C11 C22 -179.2(3) . . . . ?
C36 C12 C27 C20 -179.3(3) . . . . ?
C37 C3 C6 C5 -176.5(4) . . . . ?
C38 C13 C24 C28 -178.0(4) . . . . ?
C39 C1 C18 C15 175.7(4) . . . . ?
C40 N1 C3 I3 -3.1(5) . . . . ?
C40 N1 C3 C6 178.3(5) . . . . ?
C40 N1 C9 C7 -179.2(5) . . . . ?
C41 N2 C13 I4 2.7(6) . . . . ?
C41 N2 C13 C24 -179.5(5) . . . . ?
C41 N2 C14 C19 -179.9(5) . . . . ?
C42 C4 C1 C18 -176.8(4) . . . . ?
C42 C4 C1 C39 6.1(6) . . . . ?
C42 C4 C10 C17 177.8(4) . . . . ?
I6 C8 C11 C22 -179.3(3) . . . . ?
I6 C16 C21 I5 4.9(5) . . . . ?
I6 C16 C21 C32 -176.4(3) . . . . ?
I6 C16 C31 C33 177.7(4) . . . . ?
C44 N4 C12 I5 -4.7(8) . . . . ?
C44 N4 C12 C27 175.7(8) . . . . ?
C44 N4 C25 C23 -176.0(8) . . . . ?
C45 N3 C8 C11 -173.5(8) . . . . ?
C45 N3 C8 I6 6.1(8) . . . . ?
C45 N3 C26 C29 172.9(9) . . . . ?
C46 C21 C32 C34 176.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
