# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_3226
_database_code_depnum_ccdc_archive 'CCDC 2117398'
loop_
_audit_author_name
_audit_author_address
'Xin-Dong Jiang'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2021-10-23 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H35 B F2 N3 S2'
_chemical_formula_sum            'C30 H35 B F2 N3 S2'
_chemical_formula_weight         550.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3095(9)
_cell_length_b                   16.4925(16)
_cell_length_c                   18.8024(15)
_cell_angle_alpha                99.542(7)
_cell_angle_beta                 103.146(7)
_cell_angle_gamma                92.561(7)
_cell_volume                     3355.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2577
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7310
_cell_measurement_theta_min      2.4120
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.1627
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21675
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.707
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  19.00   1.00   10.00    --   40.73 -85.00 -69.00   28
  2  ω     35.00  63.00   1.00   10.00    --   40.73-125.00 -60.00   28
  3  ω     45.00  96.00   1.00   10.00    --   40.73-125.00-180.00   51
  4  ω     41.00 133.00   1.00   10.00    --  107.58 -45.00-120.00   92
  5  ω    124.00 174.00   1.00   10.00    --  107.58  30.00-180.00   50
  6  ω     65.00 119.00   1.00   10.00    --  107.58-125.00 -30.00   54
  7  ω     48.00 104.00   1.00   10.00    --  107.58 -95.00   0.00   56
  8  ω     43.00 124.00   1.00   10.00    --  107.58 -45.00  90.00   81
  9  ω     58.00 120.00   1.00   10.00    --  107.58-125.00 150.00   62
 10  ω     52.00 120.00   1.00   10.00    --  107.58 -30.00 150.00   68
 11  ω    118.00 147.00   1.00   10.00    --  107.58  45.00 150.00   29
 12  ω     56.00 177.00   1.00   10.00    --  107.58  15.00 120.00  121
 13  ω     35.00 137.00   1.00   10.00    --  107.58 -61.00   0.00  102
 14  ω     56.00 125.00   1.00   10.00    --  107.58 -77.00 150.00   69
 15  ω      3.00  77.00   1.00   10.00    --   40.73 -99.00   0.00   74
 16  ω    -82.00  39.00   1.00   10.00    --  -40.73  19.00-120.00  121
 17  ω   -114.00 -35.00   1.00   10.00    --  -40.73 -38.00  60.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0783824000
_diffrn_orient_matrix_UB_12      -0.0141316000
_diffrn_orient_matrix_UB_13      0.0746961000
_diffrn_orient_matrix_UB_21      -0.0641179000
_diffrn_orient_matrix_UB_22      -0.0874568000
_diffrn_orient_matrix_UB_23      -0.0132967000
_diffrn_orient_matrix_UB_31      0.0972515000
_diffrn_orient_matrix_UB_32      -0.0344967000
_diffrn_orient_matrix_UB_33      -0.0395284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             12906
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12906
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1153
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3329
_refine_ls_wR_factor_ref         0.4002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C13, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C13 \\sim C16: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C51) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C20, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C48(H48A,H48B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C25(H25), C26(H26), C28(H28),
 C29(H29), C32(H32), C36(H36), C37(H37), C39(H39), C40(H40), C55(H55), C56(H56),
  C58(H58), C59(H59)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,
 H30B,H30C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C60(H60A,H60B,H60C)
;
_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
S1 S 0.19353(13) 0.62374(10) 0.14771(9) 0.0542(4) Uani 1 1 d . . . . .
S2 S 0.59384(13) 0.42553(11) 0.62985(8) 0.0598(4) Uani 1 1 d . . . . .
F1 F 0.6265(3) 0.39641(19) 0.27382(17) 0.0559(9) Uani 1 1 d . . . . .
F2 F 0.4690(2) 0.3046(2) 0.27050(16) 0.0491(8) Uani 1 1 d . . . . .
N1 N 0.5573(3) 0.2952(3) 0.1627(2) 0.0383(10) Uani 1 1 d . . . . .
N2 N 0.6646(3) 0.2527(3) 0.2793(2) 0.0388(10) Uani 1 1 d . . . . .
N3 N 0.6798(3) 0.1795(3) 0.1601(2) 0.0417(11) Uani 1 1 d . . . . .
C1 C 0.5877(4) 0.2357(3) 0.0488(3) 0.0437(13) Uani 1 1 d . . . . .
C2 C 0.5231(4) 0.3041(3) 0.0408(3) 0.0432(13) Uani 1 1 d . . . . .
H2 H 0.497226 0.324969 -0.003885 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5022(4) 0.3379(3) 0.1109(3) 0.0391(12) Uani 1 1 d . . . . .
C4 C 0.6138(4) 0.2322(3) 0.1264(3) 0.0410(13) Uani 1 1 d . . . . .
C5 C 0.4266(4) 0.4071(3) 0.1229(3) 0.0396(12) Uani 1 1 d . . . . .
C6 C 0.3404(4) 0.4050(3) 0.1656(3) 0.0414(12) Uani 1 1 d . . . . .
H6 H 0.331559 0.359156 0.189197 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2678(4) 0.4701(3) 0.1733(3) 0.0425(13) Uani 1 1 d . . . . .
H7 H 0.209697 0.468134 0.202491 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2777(4) 0.5379(3) 0.1394(3) 0.0389(12) Uani 1 1 d . . . . .
C9 C 0.3606(5) 0.5385(4) 0.0951(3) 0.0467(14) Uani 1 1 d . . . . .
H9 H 0.367656 0.583999 0.070877 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4348(5) 0.4726(4) 0.0853(3) 0.0497(15) Uani 1 1 d . . . . .
H10 H 0.489370 0.472933 0.053682 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1115(5) 0.6069(4) 0.2157(3) 0.0514(15) Uani 1 1 d . . . . .
H11A H 0.055505 0.556880 0.196754 0.077 Uiso 1 1 calc R U . . .
H11B H 0.064921 0.654279 0.226178 0.077 Uiso 1 1 calc R U . . .
H11C H 0.169112 0.600158 0.261510 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7024(4) 0.1880(3) 0.2333(3) 0.0396(12) Uani 1 1 d . . . . .
C13 C 0.7633(5) 0.1330(4) 0.2771(3) 0.0473(9) Uani 1 1 d . U . . .
C14 C 0.7578(5) 0.1636(4) 0.3493(3) 0.0520(15) Uani 1 1 d . . . . .
H14A H 0.841166 0.175602 0.381611 0.062 Uiso 1 1 calc R U . . .
H14B H 0.713274 0.122283 0.368393 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6960(4) 0.2377(3) 0.3498(3) 0.0432(13) Uani 1 1 d . . . . .
C16 C 0.8214(5) 0.0557(4) 0.2506(3) 0.0483(9) Uani 1 1 d . U . . .
C17 C 0.8840(7) 0.0192(5) 0.3171(4) 0.088(2) Uani 1 1 d . . . . .
H17A H 0.947995 0.059486 0.349649 0.132 Uiso 1 1 calc R U . . .
H17B H 0.920326 -0.030965 0.299887 0.132 Uiso 1 1 calc R U . . .
H17C H 0.824052 0.005663 0.344521 0.132 Uiso 1 1 calc R U . . .
C18 C 0.9151(5) 0.0783(4) 0.2093(4) 0.076(2) Uani 1 1 d . . . . .
H18A H 0.874802 0.101031 0.165932 0.114 Uiso 1 1 calc R U . . .
H18B H 0.953876 0.028940 0.193003 0.114 Uiso 1 1 calc R U . . .
H18C H 0.977072 0.119653 0.242313 0.114 Uiso 1 1 calc R U . . .
C19 C 0.7235(5) -0.0070(4) 0.1989(4) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.662217 -0.020782 0.225411 0.099 Uiso 1 1 calc R U . . .
H19B H 0.760702 -0.057089 0.182424 0.099 Uiso 1 1 calc R U . . .
H19C H 0.684587 0.016410 0.155713 0.099 Uiso 1 1 calc R U . . .
C20 C 0.7505(6) 0.1651(6) 0.0015(4) 0.111(3) Uani 1 1 d . . . . .
H20A H 0.794152 0.218848 0.005160 0.166 Uiso 1 1 calc R U . . .
H20B H 0.767079 0.126012 -0.039657 0.166 Uiso 1 1 calc R U . . .
H20C H 0.777871 0.144472 0.047970 0.166 Uiso 1 1 calc R U . . .
C21 C 0.5518(6) 0.0908(4) -0.0138(4) 0.0710(17) Uani 1 1 d . . . . .
H21A H 0.579925 0.073657 0.034270 0.107 Uiso 1 1 calc R U . . .
H21B H 0.570103 0.049756 -0.053036 0.107 Uiso 1 1 calc R U . . .
H21C H 0.463643 0.095177 -0.023689 0.107 Uiso 1 1 calc R U . . .
C22 C 0.5663(8) 0.1954(5) -0.0893(4) 0.092(2) Uani 1 1 d . . . . .
H22A H 0.483043 0.211471 -0.093084 0.138 Uiso 1 1 calc R U . . .
H22B H 0.565811 0.147086 -0.127578 0.138 Uiso 1 1 calc R U . . .
H22C H 0.618021 0.241210 -0.096389 0.138 Uiso 1 1 calc R U . . .
C23 C 0.6165(5) 0.1741(4) -0.0123(3) 0.0515(10) Uani 1 1 d . . . . .
C24 C 0.6722(4) 0.2875(3) 0.4155(3) 0.0433(13) Uani 1 1 d . . . . .
C25 C 0.6356(5) 0.2477(4) 0.4683(3) 0.0533(16) Uani 1 1 d . . . . .
H25 H 0.625708 0.189165 0.459677 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6141(5) 0.2910(4) 0.5315(3) 0.0577(16) Uani 1 1 d . . . . .
H26 H 0.590754 0.262085 0.566548 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6255(4) 0.3772(4) 0.5460(3) 0.0473(14) Uani 1 1 d . . . . .
C28 C 0.6617(4) 0.4187(4) 0.4955(3) 0.0459(14) Uani 1 1 d . . . . .
H28 H 0.672160 0.477249 0.504672 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6828(4) 0.3734(3) 0.4308(3) 0.0441(13) Uani 1 1 d . . . . .
H29 H 0.705422 0.402451 0.395651 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6210(5) 0.5337(4) 0.6291(3) 0.0642(19) Uani 1 1 d . . . . .
H30A H 0.572747 0.546785 0.582771 0.096 Uiso 1 1 calc R U . . .
H30B H 0.707766 0.546930 0.632753 0.096 Uiso 1 1 calc R U . . .
H30C H 0.597322 0.566225 0.671397 0.096 Uiso 1 1 calc R U . . .
B1 B 0.5773(5) 0.3155(4) 0.2492(3) 0.0416(14) Uani 1 1 d . . . . .
S3 S -0.31360(13) 0.64373(10) 0.14339(8) 0.0531(4) Uani 1 1 d . . . . .
S4 S 0.12269(14) 0.44486(11) 0.62080(8) 0.0586(4) Uani 1 1 d . . . . .
F3 F -0.0711(2) 0.28912(18) 0.24611(15) 0.0409(7) Uani 1 1 d . . . . .
F4 F 0.0757(2) 0.39573(18) 0.26726(15) 0.0407(7) Uani 1 1 d . . . . .
N4 N 0.0301(3) 0.3037(3) 0.1485(2) 0.0382(10) Uani 1 1 d . . . . .
N5 N 0.1556(3) 0.1900(3) 0.1434(2) 0.0377(10) Uani 1 1 d . . . . .
N6 N 0.1380(3) 0.2570(3) 0.2637(2) 0.0388(10) Uani 1 1 d . . . . .
C31 C 0.0595(4) 0.2471(3) 0.0336(3) 0.0399(12) Uani 1 1 d . . . . .
C32 C -0.0071(4) 0.3142(3) 0.0268(3) 0.0418(13) Uani 1 1 d . . . . .
H32 H -0.035142 0.334861 -0.017731 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0852(4) 0.2410(3) 0.1104(3) 0.0365(11) Uani 1 1 d . . . . .
C34 C -0.0273(4) 0.3480(3) 0.0979(3) 0.0349(11) Uani 1 1 d . . . . .
C35 C -0.1008(4) 0.4167(3) 0.1104(3) 0.0377(12) Uani 1 1 d . . . . .
C36 C -0.1632(4) 0.4272(3) 0.1665(3) 0.0393(12) Uani 1 1 d . . . . .
H36 H -0.160059 0.387531 0.198020 0.047 Uiso 1 1 calc R U . . .
C37 C -0.2306(4) 0.4953(3) 0.1772(3) 0.0408(13) Uani 1 1 d . . . . .
H37 H -0.273309 0.500623 0.215533 0.049 Uiso 1 1 calc R U . . .
C38 C -0.2366(4) 0.5550(3) 0.1332(3) 0.0356(12) Uani 1 1 d . . . . .
C39 C -0.1777(4) 0.5445(3) 0.0747(3) 0.0432(13) Uani 1 1 d . . . . .
H39 H -0.182837 0.583652 0.042530 0.052 Uiso 1 1 calc R U . . .
C40 C -0.1114(4) 0.4761(3) 0.0641(3) 0.0431(13) Uani 1 1 d . . . . .
H40 H -0.071978 0.469328 0.024188 0.052 Uiso 1 1 calc R U . . .
C41 C -0.3683(6) 0.6392(4) 0.2247(3) 0.0677(19) Uani 1 1 d . . . . .
H41A H -0.419457 0.587613 0.217411 0.102 Uiso 1 1 calc R U . . .
H41B H -0.416371 0.686145 0.233881 0.102 Uiso 1 1 calc R U . . .
H41C H -0.298979 0.641511 0.267329 0.102 Uiso 1 1 calc R U . . .
C42 C 0.0974(4) 0.1889(4) -0.0271(3) 0.0449(14) Uani 1 1 d . . . . .
C43 C 0.2382(5) 0.2053(4) -0.0147(3) 0.0554(16) Uani 1 1 d . . . . .
H43A H 0.279091 0.189237 0.032006 0.083 Uiso 1 1 calc R U . . .
H43B H 0.259063 0.264170 -0.012514 0.083 Uiso 1 1 calc R U . . .
H43C H 0.264855 0.172939 -0.055955 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0661(5) 0.0984(4) -0.0230(3) 0.0554(16) Uani 1 1 d . . . . .
H44A H -0.022259 0.088153 -0.030244 0.083 Uiso 1 1 calc R U . . .
H44B H 0.107299 0.087304 0.025768 0.083 Uiso 1 1 calc R U . . .
H44C H 0.093174 0.062114 -0.061875 0.083 Uiso 1 1 calc R U . . .
C45 C 0.0370(5) 0.2075(4) -0.1033(3) 0.0568(17) Uani 1 1 d . . . . .
H45A H 0.060835 0.168709 -0.142005 0.085 Uiso 1 1 calc R U . . .
H45B H 0.063148 0.264017 -0.106271 0.085 Uiso 1 1 calc R U . . .
H45C H -0.051788 0.201562 -0.110642 0.085 Uiso 1 1 calc R U . . .
C46 C 0.1829(4) 0.1968(3) 0.2163(3) 0.0382(12) Uani 1 1 d . . . . .
C47 C 0.2651(4) 0.1516(3) 0.2603(3) 0.0407(13) Uani 1 1 d . . . . .
C48 C 0.2700(4) 0.1854(3) 0.3330(3) 0.0436(13) Uani 1 1 d . . . . .
H48A H 0.354401 0.207485 0.358760 0.052 Uiso 1 1 calc R U . . .
H48B H 0.244599 0.142436 0.358867 0.052 Uiso 1 1 calc R U . . .
C49 C 0.1905(4) 0.2501(3) 0.3344(3) 0.0382(12) Uani 1 1 d . . . . .
C50 C 0.3278(4) 0.0774(3) 0.2313(3) 0.0449(14) Uani 1 1 d . . . . .
C51 C 0.4209(5) 0.0538(4) 0.2953(4) 0.0616(16) Uani 1 1 d . U . . .
H51A H 0.481396 0.100642 0.318367 0.092 Uiso 1 1 calc R U . . .
H51B H 0.461832 0.006611 0.276385 0.092 Uiso 1 1 calc R U . . .
H51C H 0.379403 0.038780 0.332303 0.092 Uiso 1 1 calc R U . . .
C52 C 0.2304(5) 0.0047(4) 0.1963(4) 0.0578(17) Uani 1 1 d . . . . .
H52A H 0.188568 -0.008431 0.233769 0.087 Uiso 1 1 calc R U . . .
H52B H 0.269662 -0.043603 0.177987 0.087 Uiso 1 1 calc R U . . .
H52C H 0.171174 0.019903 0.154906 0.087 Uiso 1 1 calc R U . . .
C53 C 0.3937(5) 0.0997(4) 0.1728(3) 0.0591(17) Uani 1 1 d . . . . .
H53A H 0.333393 0.108509 0.128943 0.089 Uiso 1 1 calc R U . . .
H53B H 0.441787 0.054408 0.158568 0.089 Uiso 1 1 calc R U . . .
H53C H 0.447888 0.150174 0.193822 0.089 Uiso 1 1 calc R U . . .
C54 C 0.1679(4) 0.2979(4) 0.4016(3) 0.0438(13) Uani 1 1 d . . . . .
C55 C 0.2656(4) 0.3207(4) 0.4633(3) 0.0444(14) Uani 1 1 d . . . . .
H55 H 0.344756 0.305969 0.460032 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2489(4) 0.3640(4) 0.5287(3) 0.0515(16) Uani 1 1 d . . . . .
H56 H 0.316723 0.377882 0.570226 0.062 Uiso 1 1 calc R U . . .
C57 C 0.1326(5) 0.3888(4) 0.5359(3) 0.0486(14) Uani 1 1 d . . . . .
C58 C 0.0358(5) 0.3633(4) 0.4747(3) 0.0474(14) Uani 1 1 d . . . . .
H58 H -0.043767 0.376142 0.478536 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0510(4) 0.3195(4) 0.4079(3) 0.0459(14) Uani 1 1 d . . . . .
H59 H -0.017117 0.304157 0.366806 0.055 Uiso 1 1 calc R U . . .
C60 C -0.0380(5) 0.4504(4) 0.6110(3) 0.0577(17) Uani 1 1 d . . . . .
H60A H -0.070596 0.478667 0.569758 0.087 Uiso 1 1 calc R U . . .
H60B H -0.052778 0.480993 0.657002 0.087 Uiso 1 1 calc R U . . .
H60C H -0.078362 0.394431 0.600845 0.087 Uiso 1 1 calc R U . . .
B5 B 0.0411(5) 0.3140(4) 0.2335(3) 0.0384(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.747(5) . ?
S1 C11 1.792(6) . ?
S2 C27 1.765(6) . ?
S2 C30 1.799(7) . ?
F1 B1 1.385(7) . ?
F2 B1 1.386(7) . ?
N1 C3 1.350(7) . ?
N1 C4 1.407(6) . ?
N1 B1 1.566(7) . ?
N2 C12 1.404(6) . ?
N2 C15 1.358(7) . ?
N2 B1 1.549(7) . ?
N3 C4 1.319(7) . ?
N3 C12 1.324(6) . ?
C1 C2 1.381(8) . ?
C1 C4 1.433(7) . ?
C1 C23 1.507(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(7) . ?
C3 C5 1.475(7) . ?
C5 C6 1.399(7) . ?
C5 C10 1.396(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C8 C9 1.390(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(8) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.423(8) . ?
C13 C14 1.383(8) . ?
C13 C16 1.523(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.435(8) . ?
C15 C24 1.452(7) . ?
C16 C17 1.520(9) . ?
C16 C18 1.516(9) . ?
C16 C19 1.521(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C23 1.496(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C23 1.521(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.534(10) . ?
C24 C25 1.403(8) . ?
C24 C29 1.392(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(9) . ?
C27 C28 1.380(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 C38 1.741(5) . ?
S3 C41 1.785(7) . ?
S4 C57 1.737(6) . ?
S4 C60 1.792(6) . ?
F3 B5 1.399(6) . ?
F4 B5 1.389(6) . ?
N4 C33 1.408(6) . ?
N4 C34 1.362(6) . ?
N4 B5 1.553(7) . ?
N5 C33 1.317(6) . ?
N5 C46 1.319(6) . ?
N6 C46 1.412(6) . ?
N6 C49 1.353(6) . ?
N6 B5 1.548(7) . ?
C31 C32 1.372(7) . ?
C31 C33 1.430(7) . ?
C31 C42 1.518(7) . ?
C32 H32 0.9500 . ?
C32 C34 1.432(7) . ?
C34 C35 1.455(7) . ?
C35 C36 1.388(7) . ?
C35 C40 1.407(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(8) . ?
C38 C39 1.403(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(7) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.560(7) . ?
C42 C44 1.537(8) . ?
C42 C45 1.528(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.422(7) . ?
C47 C48 1.376(7) . ?
C47 C50 1.525(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.427(7) . ?
C49 C54 1.455(7) . ?
C50 C51 1.525(8) . ?
C50 C52 1.541(8) . ?
C50 C53 1.544(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.394(7) . ?
C54 C59 1.410(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.424(7) . ?
C57 C58 1.387(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(7) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C11 103.9(3) . . ?
C27 S2 C30 103.3(3) . . ?
C3 N1 C4 107.0(4) . . ?
C3 N1 B1 129.5(4) . . ?
C4 N1 B1 122.9(4) . . ?
C12 N2 B1 123.3(4) . . ?
C15 N2 C12 107.4(4) . . ?
C15 N2 B1 127.8(4) . . ?
C4 N3 C12 119.4(4) . . ?
C2 C1 C4 105.8(5) . . ?
C2 C1 C23 127.0(5) . . ?
C4 C1 C23 127.0(5) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.2(5) . . ?
C3 C2 H2 125.9 . . ?
N1 C3 C2 109.9(5) . . ?
N1 C3 C5 126.1(5) . . ?
C2 C3 C5 123.9(5) . . ?
N1 C4 C1 108.9(5) . . ?
N3 C4 N1 124.1(5) . . ?
N3 C4 C1 127.0(5) . . ?
C6 C5 C3 121.5(5) . . ?
C10 C5 C3 118.5(5) . . ?
C10 C5 C6 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(5) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 S1 125.2(4) . . ?
C7 C8 C9 118.2(5) . . ?
C9 C8 S1 116.6(4) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 119.0(5) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 109.6(5) . . ?
N3 C12 N2 124.2(5) . . ?
N3 C12 C13 126.2(5) . . ?
C12 C13 C16 127.5(5) . . ?
C14 C13 C12 105.7(5) . . ?
C14 C13 C16 126.8(5) . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C13 C14 C15 108.6(5) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
N2 C15 C14 108.6(5) . . ?
N2 C15 C24 126.5(5) . . ?
C14 C15 C24 124.8(5) . . ?
C13 C16 C17 109.5(5) . . ?
C18 C16 C13 109.2(5) . . ?
C18 C16 C17 109.3(5) . . ?
C18 C16 C19 109.6(5) . . ?
C19 C16 C13 109.4(4) . . ?
C19 C16 C17 109.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C1 C23 C21 108.4(5) . . ?
C1 C23 C22 112.1(5) . . ?
C20 C23 C1 111.0(5) . . ?
C20 C23 C21 108.2(6) . . ?
C20 C23 C22 111.3(6) . . ?
C21 C23 C22 105.5(5) . . ?
C25 C24 C15 118.9(5) . . ?
C29 C24 C15 124.9(5) . . ?
C29 C24 C25 116.3(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(6) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 S2 116.5(5) . . ?
C28 C27 S2 124.6(5) . . ?
C28 C27 C26 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 H29 118.6 . . ?
C28 C29 C24 122.9(6) . . ?
C28 C29 H29 118.6 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 N1 108.5(5) . . ?
F1 B1 N2 112.6(4) . . ?
F2 B1 F1 110.0(4) . . ?
F2 B1 N1 111.4(4) . . ?
F2 B1 N2 108.8(5) . . ?
N2 B1 N1 105.5(4) . . ?
C38 S3 C41 103.4(3) . . ?
C57 S4 C60 103.5(3) . . ?
C33 N4 B5 121.8(4) . . ?
C34 N4 C33 107.4(4) . . ?
C34 N4 B5 130.7(4) . . ?
C33 N5 C46 121.0(4) . . ?
C46 N6 B5 122.1(4) . . ?
C49 N6 C46 107.5(4) . . ?
C49 N6 B5 130.3(4) . . ?
C32 C31 C33 106.1(4) . . ?
C32 C31 C42 128.2(5) . . ?
C33 C31 C42 125.7(5) . . ?
C31 C32 H32 125.5 . . ?
C31 C32 C34 108.9(5) . . ?
C34 C32 H32 125.5 . . ?
N4 C33 C31 109.0(4) . . ?
N5 C33 N4 123.8(4) . . ?
N5 C33 C31 127.1(4) . . ?
N4 C34 C32 108.5(4) . . ?
N4 C34 C35 127.6(4) . . ?
C32 C34 C35 123.9(5) . . ?
C36 C35 C34 123.2(5) . . ?
C36 C35 C40 117.1(5) . . ?
C40 C35 C34 119.7(5) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 S3 125.4(4) . . ?
C37 C38 C39 118.6(4) . . ?
C39 C38 S3 116.0(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(5) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 H40 118.9 . . ?
C39 C40 C35 122.3(5) . . ?
C39 C40 H40 118.9 . . ?
S3 C41 H41A 109.5 . . ?
S3 C41 H41B 109.5 . . ?
S3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C42 C43 107.2(4) . . ?
C31 C42 C44 111.0(5) . . ?
C31 C42 C45 110.3(5) . . ?
C44 C42 C43 109.4(5) . . ?
C45 C42 C43 108.2(5) . . ?
C45 C42 C44 110.6(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 N6 123.2(4) . . ?
N5 C46 C47 127.7(5) . . ?
N6 C46 C47 108.9(4) . . ?
C46 C47 C50 126.1(5) . . ?
C48 C47 C46 106.0(5) . . ?
C48 C47 C50 127.8(5) . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C47 C48 C49 109.0(5) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
N6 C49 C48 108.7(4) . . ?
N6 C49 C54 126.6(4) . . ?
C48 C49 C54 124.7(5) . . ?
C47 C50 C52 108.6(4) . . ?
C47 C50 C53 109.5(5) . . ?
C51 C50 C47 109.7(4) . . ?
C51 C50 C52 109.6(5) . . ?
C51 C50 C53 109.1(4) . . ?
C52 C50 C53 110.2(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C49 118.4(4) . . ?
C55 C54 C59 118.6(5) . . ?
C59 C54 C49 122.9(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.7(5) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 S4 117.7(4) . . ?
C58 C57 S4 125.7(4) . . ?
C58 C57 C56 116.6(5) . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.5(5) . . ?
C59 C58 H58 118.8 . . ?
C54 C59 H59 120.1 . . ?
C58 C59 C54 119.7(5) . . ?
C58 C59 H59 120.1 . . ?
S4 C60 H60A 109.5 . . ?
S4 C60 H60B 109.5 . . ?
S4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F3 B5 N4 109.4(4) . . ?
F3 B5 N6 109.5(5) . . ?
F4 B5 F3 110.0(4) . . ?
F4 B5 N4 110.2(5) . . ?
F4 B5 N6 110.8(4) . . ?
N6 B5 N4 106.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C9 C10 179.1(4) . . . . ?
S2 C27 C28 C29 -179.3(4) . . . . ?
N1 C3 C5 C6 -42.9(7) . . . . ?
N1 C3 C5 C10 142.8(5) . . . . ?
N2 C12 C13 C14 2.1(6) . . . . ?
N2 C12 C13 C16 -178.6(5) . . . . ?
N2 C15 C24 C25 139.5(6) . . . . ?
N2 C15 C24 C29 -40.5(8) . . . . ?
N3 C12 C13 C14 -175.7(5) . . . . ?
N3 C12 C13 C16 3.7(9) . . . . ?
C1 C2 C3 N1 3.3(6) . . . . ?
C1 C2 C3 C5 -174.3(5) . . . . ?
C2 C1 C4 N1 4.0(6) . . . . ?
C2 C1 C4 N3 -175.9(5) . . . . ?
C2 C1 C23 C20 126.0(7) . . . . ?
C2 C1 C23 C21 -115.3(6) . . . . ?
C2 C1 C23 C22 0.7(8) . . . . ?
C2 C3 C5 C6 134.4(5) . . . . ?
C2 C3 C5 C10 -40.0(7) . . . . ?
C3 N1 C4 N3 177.9(5) . . . . ?
C3 N1 C4 C1 -2.0(5) . . . . ?
C3 N1 B1 F1 -49.6(7) . . . . ?
C3 N1 B1 F2 71.6(7) . . . . ?
C3 N1 B1 N2 -170.4(4) . . . . ?
C3 C5 C6 C7 -177.5(4) . . . . ?
C3 C5 C10 C9 178.5(4) . . . . ?
C4 N1 C3 C2 -0.7(5) . . . . ?
C4 N1 C3 C5 176.8(5) . . . . ?
C4 N1 B1 F1 120.0(5) . . . . ?
C4 N1 B1 F2 -118.8(5) . . . . ?
C4 N1 B1 N2 -0.9(6) . . . . ?
C4 N3 C12 N2 -2.8(7) . . . . ?
C4 N3 C12 C13 174.7(5) . . . . ?
C4 C1 C2 C3 -4.3(6) . . . . ?
C4 C1 C23 C20 -59.0(8) . . . . ?
C4 C1 C23 C21 59.8(7) . . . . ?
C4 C1 C23 C22 175.8(6) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C6 C5 C10 C9 4.1(7) . . . . ?
C6 C7 C8 S1 -178.2(4) . . . . ?
C6 C7 C8 C9 1.9(7) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C5 -2.0(8) . . . . ?
C10 C5 C6 C7 -3.3(7) . . . . ?
C11 S1 C8 C7 6.4(5) . . . . ?
C11 S1 C8 C9 -173.7(4) . . . . ?
C12 N2 C15 C14 1.6(5) . . . . ?
C12 N2 C15 C24 -178.5(5) . . . . ?
C12 N2 B1 F1 -123.9(5) . . . . ?
C12 N2 B1 F2 113.9(5) . . . . ?
C12 N2 B1 N1 -5.8(6) . . . . ?
C12 N3 C4 N1 -4.6(7) . . . . ?
C12 N3 C4 C1 175.3(5) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C12 C13 C16 C17 176.0(6) . . . . ?
C12 C13 C16 C18 56.4(7) . . . . ?
C12 C13 C16 C19 -63.6(8) . . . . ?
C13 C14 C15 N2 -0.3(6) . . . . ?
C13 C14 C15 C24 179.8(5) . . . . ?
C14 C13 C16 C17 -4.8(8) . . . . ?
C14 C13 C16 C18 -124.4(6) . . . . ?
C14 C13 C16 C19 115.6(6) . . . . ?
C14 C15 C24 C25 -40.6(7) . . . . ?
C14 C15 C24 C29 139.4(6) . . . . ?
C15 N2 C12 N3 175.5(5) . . . . ?
C15 N2 C12 C13 -2.3(5) . . . . ?
C15 N2 B1 F1 71.7(7) . . . . ?
C15 N2 B1 F2 -50.6(7) . . . . ?
C15 N2 B1 N1 -170.2(4) . . . . ?
C15 C24 C25 C26 178.8(5) . . . . ?
C15 C24 C29 C28 -178.5(5) . . . . ?
C16 C13 C14 C15 179.6(5) . . . . ?
C23 C1 C2 C3 171.6(5) . . . . ?
C23 C1 C4 N1 -171.9(5) . . . . ?
C23 C1 C4 N3 8.2(9) . . . . ?
C24 C25 C26 C27 1.1(9) . . . . ?
C25 C24 C29 C28 1.6(7) . . . . ?
C25 C26 C27 S2 179.6(4) . . . . ?
C25 C26 C27 C28 -1.3(8) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 C24 -1.8(7) . . . . ?
C29 C24 C25 C26 -1.2(8) . . . . ?
C30 S2 C27 C26 178.9(4) . . . . ?
C30 S2 C27 C28 -0.2(5) . . . . ?
B1 N1 C3 C2 170.1(5) . . . . ?
B1 N1 C3 C5 -12.3(8) . . . . ?
B1 N1 C4 N3 6.3(7) . . . . ?
B1 N1 C4 C1 -173.6(4) . . . . ?
B1 N2 C12 N3 8.4(7) . . . . ?
B1 N2 C12 C13 -169.4(5) . . . . ?
B1 N2 C15 C14 168.0(5) . . . . ?
B1 N2 C15 C24 -12.1(8) . . . . ?
S3 C38 C39 C40 178.3(4) . . . . ?
S4 C57 C58 C59 179.0(5) . . . . ?
N4 C34 C35 C36 -26.7(8) . . . . ?
N4 C34 C35 C40 153.7(5) . . . . ?
N5 C46 C47 C48 175.2(5) . . . . ?
N5 C46 C47 C50 -8.2(9) . . . . ?
N6 C46 C47 C48 -0.8(6) . . . . ?
N6 C46 C47 C50 175.8(5) . . . . ?
N6 C49 C54 C55 -143.1(5) . . . . ?
N6 C49 C54 C59 39.5(9) . . . . ?
C31 C32 C34 N4 2.1(6) . . . . ?
C31 C32 C34 C35 -176.3(4) . . . . ?
C32 C31 C33 N4 1.7(5) . . . . ?
C32 C31 C33 N5 -173.7(5) . . . . ?
C32 C31 C42 C43 110.3(6) . . . . ?
C32 C31 C42 C44 -130.3(6) . . . . ?
C32 C31 C42 C45 -7.3(8) . . . . ?
C32 C34 C35 C36 151.3(5) . . . . ?
C32 C34 C35 C40 -28.2(7) . . . . ?
C33 N4 C34 C32 -1.0(5) . . . . ?
C33 N4 C34 C35 177.3(5) . . . . ?
C33 N4 B5 F3 -108.0(5) . . . . ?
C33 N4 B5 F4 131.0(4) . . . . ?
C33 N4 B5 N6 10.5(6) . . . . ?
C33 N5 C46 N6 1.2(7) . . . . ?
C33 N5 C46 C47 -174.2(5) . . . . ?
C33 C31 C32 C34 -2.3(6) . . . . ?
C33 C31 C42 C43 -71.1(7) . . . . ?
C33 C31 C42 C44 48.3(6) . . . . ?
C33 C31 C42 C45 171.3(5) . . . . ?
C34 N4 C33 N5 175.2(5) . . . . ?
C34 N4 C33 C31 -0.4(5) . . . . ?
C34 N4 B5 F3 72.6(6) . . . . ?
C34 N4 B5 F4 -48.4(7) . . . . ?
C34 N4 B5 N6 -168.9(5) . . . . ?
C34 C35 C36 C37 178.7(4) . . . . ?
C34 C35 C40 C39 -178.2(4) . . . . ?
C35 C36 C37 C38 -0.8(7) . . . . ?
C36 C35 C40 C39 2.2(7) . . . . ?
C36 C37 C38 S3 -177.9(4) . . . . ?
C36 C37 C38 C39 2.8(7) . . . . ?
C37 C38 C39 C40 -2.3(7) . . . . ?
C38 C39 C40 C35 -0.2(7) . . . . ?
C40 C35 C36 C37 -1.7(7) . . . . ?
C41 S3 C38 C37 3.9(5) . . . . ?
C41 S3 C38 C39 -176.8(4) . . . . ?
C42 C31 C32 C34 176.5(5) . . . . ?
C42 C31 C33 N4 -177.2(4) . . . . ?
C42 C31 C33 N5 7.4(8) . . . . ?
C46 N5 C33 N4 -2.5(7) . . . . ?
C46 N5 C33 C31 172.3(5) . . . . ?
C46 N6 C49 C48 0.1(5) . . . . ?
C46 N6 C49 C54 -177.9(5) . . . . ?
C46 N6 B5 F3 106.6(5) . . . . ?
C46 N6 B5 F4 -131.9(5) . . . . ?
C46 N6 B5 N4 -11.7(6) . . . . ?
C46 C47 C48 C49 0.8(6) . . . . ?
C46 C47 C50 C51 172.7(5) . . . . ?
C46 C47 C50 C52 -67.5(7) . . . . ?
C46 C47 C50 C53 53.0(7) . . . . ?
C47 C48 C49 N6 -0.6(6) . . . . ?
C47 C48 C49 C54 177.5(5) . . . . ?
C48 C47 C50 C51 -11.5(8) . . . . ?
C48 C47 C50 C52 108.3(6) . . . . ?
C48 C47 C50 C53 -131.2(6) . . . . ?
C48 C49 C54 C55 39.2(8) . . . . ?
C48 C49 C54 C59 -138.2(6) . . . . ?
C49 N6 C46 N5 -175.8(5) . . . . ?
C49 N6 C46 C47 0.4(5) . . . . ?
C49 N6 B5 F3 -69.9(6) . . . . ?
C49 N6 B5 F4 51.6(7) . . . . ?
C49 N6 B5 N4 171.8(5) . . . . ?
C49 C54 C55 C56 -178.3(6) . . . . ?
C49 C54 C59 C58 178.1(6) . . . . ?
C50 C47 C48 C49 -175.7(5) . . . . ?
C54 C55 C56 C57 -1.2(10) . . . . ?
C55 C54 C59 C58 0.7(9) . . . . ?
C55 C56 C57 S4 -179.0(5) . . . . ?
C55 C56 C57 C58 3.2(9) . . . . ?
C56 C57 C58 C59 -3.4(9) . . . . ?
C57 C58 C59 C54 1.5(9) . . . . ?
C59 C54 C55 C56 -0.8(9) . . . . ?
C60 S4 C57 C56 -172.1(5) . . . . ?
C60 S4 C57 C58 5.6(7) . . . . ?
B5 N4 C33 N5 -4.4(7) . . . . ?
B5 N4 C33 C31 -180.0(4) . . . . ?
B5 N4 C34 C32 178.5(5) . . . . ?
B5 N4 C34 C35 -3.2(8) . . . . ?
B5 N6 C46 N5 7.0(7) . . . . ?
B5 N6 C46 C47 -176.8(4) . . . . ?
B5 N6 C49 C48 177.0(5) . . . . ?
B5 N6 C49 C54 -1.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.583 0.000 0.500 726.2 170.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-07-19
_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 4.399
_oxdiff_exptl_absorpt_empirical_full_min 0.226
