# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# 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_tx4020a
_database_code_depnum_ccdc_archive 'CCDC 2062921'
loop_
_audit_author_name
_audit_author_address
'Lai Wang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H102 Cl2 F2 N8 O2 S5'
_chemical_formula_sum            'C90 H102 Cl2 F2 N8 O2 S5'
_chemical_formula_weight         1596.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOFSCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.5046(10)
_cell_length_b                   23.0448(11)
_cell_length_c                   31.2654(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.646(5)
_cell_angle_gamma                90
_cell_volume                     18198.1(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      68.2340
_cell_measurement_theta_min      2.5660
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.338
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            64918
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.565
_diffrn_reflns_theta_min         2.596
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  26.00   0.50    1.00    --  -46.95  38.00  60.00   98
  2  ω    -67.00 -35.00   0.50    6.00    --  -99.00  61.00-120.00   64
  3  ω    -77.00 -42.00   0.50    6.00    --  -99.00  77.00 -60.00   70
  4  ω    -79.00  20.00   0.50    1.00    --  -46.95  99.00 -59.00  198
  5  ω    -63.00 -27.00   0.50    6.00    --  -99.00  61.00 150.00   72
  6  ω    -60.00 -33.00   0.50    6.00    --  -99.00  61.00  90.00   54
  7  ω    -90.00 -53.00   0.50    6.00    --  -99.00  99.00 -59.00   74
  8  ω    -20.00  27.00   0.50    1.00    --  -46.95  19.00-150.00   94
  9  ω     31.00  59.00   0.50    1.00    --   46.95 -99.00-165.00   56
 10  ω     31.00 104.00   0.50    6.00    --  103.25 -99.00-165.00  146
 11  ω     48.00 104.00   0.50    6.00    --  103.25 -94.00-120.00  112
 12  ω     41.00  70.00   0.50    6.00    --  103.25 -61.00-120.00   58
 13  ω     32.00  74.00   0.50    6.00    --  103.25 -61.00-150.00   84
 14  ω     32.00  71.00   0.50    6.00    --  103.25 -61.00 -30.00   78
 15  ω     36.00  75.00   0.50    6.00    --  103.25 -61.00   0.00   78
 16  ω     32.00  75.00   0.50    6.00    --  103.25 -61.00  60.00   86
 17  ω     31.00  68.00   0.50    6.00    --  103.25 -61.00  90.00   74
 18  ω    111.00 161.00   0.50    6.00    --  103.25  15.00 120.00  100
 19  ω     99.00 141.00   0.50    6.00    --  103.25  99.00 -59.00   84
 20  ω     92.00 165.00   0.50    6.00    --  103.25  45.00-120.00  146
 21  ω   -101.00 -76.00   0.50    6.00    --  -99.00 -77.00 150.00   50
 22  ω   -118.00 -75.00   0.50    1.00    --  -46.95-125.00   0.00   86
 23  ω   -115.00 -78.00   0.50    1.00    --  -46.95-125.00 -30.00   74
 24  ω   -161.00-106.00   0.50    6.00    --  -99.00 -99.00-165.00  110
 25  ω   -167.00-138.00   0.50    6.00    --  -99.00 -77.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0204756000
_diffrn_orient_matrix_UB_12      -0.0242042000
_diffrn_orient_matrix_UB_13      0.0376524000
_diffrn_orient_matrix_UB_21      -0.0119129000
_diffrn_orient_matrix_UB_22      -0.0585957000
_diffrn_orient_matrix_UB_23      -0.0246017000
_diffrn_orient_matrix_UB_31      0.0562087000
_diffrn_orient_matrix_UB_32      -0.0211497000
_diffrn_orient_matrix_UB_33      0.0255545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6567
_reflns_number_total             17918
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         17918
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.2140
_refine_ls_R_factor_gt           0.1481
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1900P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3777
_refine_ls_wR_factor_ref         0.4448
_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. Restrained distances
 C012-C022
 1.54 with sigma of 0.001
 C022-C02A
 1.54 with sigma of 0.001
 C02A-C024
 1.54 with sigma of 0.001
 C024-C029
 1.54 with sigma of 0.001
 C029-C21
 1.54 with sigma of 0.001
 C21-C23
 1.54 with sigma of 0.001
 C23-C68
 1.54 with sigma of 0.001
 C00F-C00R
 1.54 with sigma of 0.001
 C00F-N10
 1.34 with sigma of 0.02
 C1-C010
 1.54 with sigma of 0.001
 C89-C59
 1.54 with sigma of 0.001
 C59-C58
 1.54 with sigma of 0.001
 C58-C02D
 1.54 with sigma of 0.001
 C02D-C01O
 1.54 with sigma of 0.001
 C01O-C017
 1.54 with sigma of 0.001
 C026-C49
 2.8 with sigma of 0.02
 C49-C83
 1.54 with sigma of 0.001
 C49-C20
 1.54 with sigma of 0.001
 C20-C026
 1.54 with sigma of 0.001
 C026-C020
 1.54 with sigma of 0.001
 C02E-C37
 1.54 with sigma of 0.001
 C37-C30
 1.54 with sigma of 0.001
 C02E-C02B
 1.54 with sigma of 0.001
 C02B-C021
 1.54 with sigma of 0.001
 C021-C027
 1.54 with sigma of 0.001
 C027-C01V
 1.54 with sigma of 0.001
 C01V-C01Y
 1.54 with sigma of 0.001
 C01Y-C025
 1.54 with sigma of 0.001
 C025-C02C
 1.54 with sigma of 0.001
 C02C-C02J
 1.54 with sigma of 0.001
 C01W-C01Q
 1.54 with sigma of 0.001
 C01W-C028
 1.54 with sigma of 0.001
 C028-C02G
 1.54 with sigma of 0.001
 C02G-C29
 1.54 with sigma of 0.001
 C17-C89
 1.54 with sigma of 0.001
 C3-C17
 1.54 with sigma of 0.001
 C0AA-C3
 1.54 with sigma of 0.001
 C16-C94
 1.54 with sigma of 0.001
 C13-C19
 1.54 with sigma of 0.001
 C97-C13
 1.54 with sigma of 0.001
 C19-C97
 2.8 with sigma of 0.02
 C0AA-C16
 1.54 with sigma of 0.001
 C94-C1AA
 1.54 with sigma of 0.001
 C0AA_$1-C3
 3.5 with sigma of 0.02
 C01B-C019
 3.4 with sigma of 0.02
 C01B-C83_$2
 3.5 with sigma of 0.02
 C89-C3
 2.5 with sigma of 0.02
 C30_$2-C29
 3.8 with sigma of 0.01
 C20-C83
 2.5 with sigma of 0.02
 F6A-Cl
 2.8 with sigma of 0.01
 F6A-C01T
 1.7 with sigma of 0.01
 C17-C0AA
 2.5 with sigma of 0.01
 C29-C00N
 3.7 with sigma of 0.001
 C29-C30_$2
 3.9 with sigma of 0.001
 Cl-C01P \\sim F1-C01P
 with sigma of 0.02
 F009-C01L \\sim Cl0-C01L
 with sigma of 0.02
 F-C01U \\sim Cl1-C01U
 with sigma of 0.02
3. Rigid bond restraints
 C1AA, C94, C16, C0AA, C3, C17, C89, C59, C58, C02D, C01O
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C012, C022, C02A, C024, C029, C21, C23, C68, C19, C13, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C83, C49, C20, C026, C020, C01Z, C01W, C028, C02G, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C37, C02E, C02B, C021, C027, C01V, C019, C01Y, C025, C02C, C02J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F6A, Cl6, Cl, F1
 with sigma for 1-2 distances of 0.0013 and sigma for 1-3 distances of 0.0013
 Cl1, F, F009, Cl0
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
C1AA \\sim C94 \\sim C16 \\sim C0AA \\sim C3 \\sim C17 \\sim C89 \\sim C59
\\sim C58 \\sim C02D \\sim C01O: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C012 \\sim C022 \\sim C02A \\sim C024 \\sim C029 \\sim C21 \\sim C23 \\sim C68
\\sim C19 \\sim C13 \\sim C97: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C83 \\sim C49 \\sim C20 \\sim C026 \\sim C020 \\sim C01Z \\sim C01W \\sim C028
\\sim C02G \\sim C29: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C30 \\sim C37 \\sim C02E \\sim C02B \\sim C021 \\sim C027 \\sim C01V \\sim C019
\\sim C01Y \\sim C025 \\sim C02C \\sim C02J: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F6A \\sim Cl6 \\sim Cl \\sim F1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Cl1 \\sim F \\sim F009 \\sim Cl0: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Cl0 \\sim F009 \\sim Cl1 \\sim F: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
5. Others
 Fixed Sof: Cl(0.75) F(0.5) F009(0.5) Cl6(0.25) F1(0.75) F6A(0.25) Cl0(0.5)
 Cl1(0.5)
6.a Ternary CH refined with riding coordinates:
 C01Q(H01Q), C01V(H01V)
6.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C019(H01C,H01D), C01B(H01E,H01F), C01O(H01G,H01H), C01W(H01K,
 H01L), C01Y(H01M,H01O), C01Z(H01P,H01S), C020(H02A,H02B), C021(H02C,H02D),
 C022(H02E,H02F), C024(H02G,H02H), C025(H02I,H02J), C026(H02K,H02L), C027(H02M,
 H02N), C028(H02O,H02P), C029(H02Q,H02R), C02A(H02S,H02T), C02B(H02U,H02V),
 C02C(H02W,H02X), C02D(H02Y,H), C02E(H02Z,HA), C02G(H02,HB), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C37(H37A,H37B), C49(H49A,H49B), C58(H58A,H58B),
  C68(H68A,H68B), C19(H19A,H19B), C13(H13A,H13B), C59(H59A,H59B), C89(H89A,
 H89B), C17(H17A,H17B), C3(H3A,H3B), C0AA(H0AA,H0AB), C16(H16A,H16B), C94(H94A,
 H94B)
6.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C014(H014), C01I(H01I), C01J(H01J), C01N(H01N), C01R(H01R)
6.d Idealised Me refined as rotating group:
 C02J(H1,HC,HD), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C83(H83A,H83B,H83C),
  C97(H97A,H97B,H97C), C1AA(H1AA,H1AB,H1AC)
;
_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
S001 S 0.09637(2) 0.68472(3) 0.26097(2) 0.1564(2) Uani 1 1 d . . . . .
S002 S 0.41501(2) 0.54528(3) 0.50937(2) 0.1499(2) Uani 1 1 d . . . . .
S003 S 0.35256(2) 0.38574(3) 0.45260(2) 0.1664(2) Uani 1 1 d . . . . .
S004 S 0.07813(2) 0.50373(3) 0.24403(2) 0.1726(2) Uani 1 1 d . . . . .
S005 S 0.19065(3) 0.32365(4) 0.31728(3) 0.2337(4) Uani 1 1 d . . . . .
Cl Cl 0.62267(5) 0.79849(8) 0.64795(5) 0.2851(4) Uani 0.75 1 d D U P A 1
F F 0.04544(11) 1.04480(11) 0.21978(9) 0.1830(4) Uani 0.5 1 d D U P B 1
F009 F -0.04865(16) 1.03324(15) 0.16614(11) 0.2401(4) Uani 0.5 1 d D U P C 2
O00A O 0.48033(5) 0.62643(7) 0.55499(5) 0.1689(6) Uani 1 1 d . . . . .
O00B O 0.08375(5) 0.79884(7) 0.24927(5) 0.1664(6) Uani 1 1 d . . . . .
N00C N 0.18754(6) 0.58168(8) 0.33518(5) 0.1604(6) Uani 1 1 d . . . . .
N00D N 0.28992(6) 0.53571(7) 0.41891(5) 0.1503(6) Uani 1 1 d . . . . .
C00E C 0.37393(7) 0.49400(10) 0.47786(6) 0.1473(8) Uani 1 1 d . . . . .
C00F C 0.60706(6) 0.43828(2) 0.62812(3) 0.1977(10) Uani 1 1 d D . . . .
C00H C 0.03871(7) 0.67249(10) 0.21585(7) 0.1493(8) Uani 1 1 d . . . . .
C00I C 0.02556(9) 0.87226(10) 0.20744(8) 0.1579(9) Uani 1 1 d . . . . .
C00J C 0.32459(7) 0.49442(9) 0.44270(7) 0.1445(8) Uani 1 1 d . . . . .
C00K C 0.20635(8) 0.52803(10) 0.34837(7) 0.1628(9) Uani 1 1 d . . . . .
C00L C 0.00215(7) 0.77435(9) 0.19170(6) 0.1433(8) Uani 1 1 d . . . . .
N00M N 0.23916(9) 0.34926(9) 0.35767(8) 0.2125(10) Uani 1 1 d . . . . .
C00N C 0.39251(2) 0.43754(9) 0.48676(2) 0.1548(8) Uani 1 1 d D . . . .
C00O C 0.04287(8) 0.81413(11) 0.21993(7) 0.1594(9) Uani 1 1 d . . . . .
C00P C 0.10762(7) 0.61332(10) 0.26790(7) 0.1566(8) Uani 1 1 d . . . . .
C00Q C 0.58887(8) 0.54500(12) 0.62490(8) 0.1656(10) Uani 1 1 d . . . . .
C00R C 0.61889(7) 0.50122(2) 0.64464(3) 0.1739(10) Uani 1 1 d D . . . .
C00S C 0.00383(7) 0.71508(10) 0.19030(7) 0.1586(8) Uani 1 1 d . . . . .
H00S H -0.0240 0.6992 0.1676 0.190 Uiso 1 1 calc R U . . .
C00T C 0.23186(8) 0.40593(11) 0.35793(9) 0.1771(10) Uani 1 1 d . . . . .
C00U C 0.25170(8) 0.50655(10) 0.38574(7) 0.1727(9) Uani 1 1 d . . . . .
N00V N 0.15661(8) 0.38242(9) 0.29998(7) 0.2086(10) Uani 1 1 d . . . . .
C00W C 0.06951(8) 0.57780(10) 0.23593(7) 0.1644(9) Uani 1 1 d . . . . .
C00X C 0.17322(8) 0.48610(10) 0.32149(7) 0.1582(8) Uani 1 1 d . . . . .
C00Y C 0.02959(7) 0.61334(11) 0.20667(7) 0.1615(8) Uani 1 1 d . . . . .
C00Z C -0.02224(9) 0.87043(10) 0.17258(8) 0.1613(9) Uani 1 1 d . . . . .
C010 C -0.08302(4) 0.79387(2) 0.13046(6) 0.1744(9) Uani 1 1 d D . . . .
C011 C 0.45891(7) 0.49110(10) 0.53600(7) 0.1514(8) Uani 1 1 d . . . . .
C012 C -0.01778(3) 0.58994(11) 0.17094(2) 0.31834(17) Uani 1 1 d D U . . .
H01A H -0.0474 0.6162 0.1672 0.382 Uiso 1 1 calc R U . . .
H01B H -0.0275 0.5526 0.1805 0.382 Uiso 1 1 calc R U . . .
C013 C 0.52012(8) 0.60661(11) 0.58200(7) 0.1583(9) Uani 1 1 d . . . . .
C014 C 0.05148(10) 0.92280(12) 0.22479(8) 0.1810(11) Uani 1 1 d . . . . .
H014 H 0.0842 0.9212 0.2468 0.217 Uiso 1 1 calc R U . . .
C015 C -0.03793(8) 0.81011(10) 0.16183(7) 0.1561(9) Uani 1 1 d . . . . .
C016 C 0.14402(7) 0.57402(10) 0.29868(7) 0.1632(9) Uani 1 1 d . . . . .
C017 C 0.44175(3) 0.43598(2) 0.52056(5) 0.1595(8) Uani 1 1 d D . . . .
C018 C 0.53720(8) 0.54546(10) 0.58986(7) 0.1656(9) Uani 1 1 d . . . . .
C019 C 0.20981(8) 0.63943(10) 0.34734(8) 0.2027(2) Uani 1 1 d D U . . .
H01C H 0.1829 0.6676 0.3327 0.243 Uiso 1 1 calc R U . . .
H01D H 0.2168 0.6441 0.3794 0.243 Uiso 1 1 calc R U . . .
C01A C 0.60249(8) 0.60518(12) 0.63754(8) 0.1770(10) Uani 1 1 d . . . . .
C01B C 0.28155(8) 0.58669(11) 0.44441(7) 0.1797(10) Uani 1 1 d D . . . .
H01E H 0.2798 0.6208 0.4258 0.216 Uiso 1 1 calc R U . . .
H01F H 0.3124 0.5910 0.4705 0.216 Uiso 1 1 calc R U . . .
C01C C 0.26245(8) 0.44697(11) 0.38900(7) 0.1635(9) Uani 1 1 d . . . . .
C01D C 0.56262(9) 0.64177(11) 0.61219(8) 0.1669(10) Uani 1 1 d . . . . .
C01E C 0.18445(9) 0.42745(12) 0.32500(8) 0.1817(10) Uani 1 1 d . . . . .
N01F N -0.14925(9) 0.86402(12) 0.07730(9) 0.2563(12) Uani 1 1 d . . . . .
C01G C -0.11996(10) 0.83223(12) 0.10163(9) 0.2123(11) Uani 1 1 d . . . . .
C01H C 0.30991(8) 0.43933(10) 0.42507(7) 0.1582(9) Uani 1 1 d . . . . .
C01I C 0.50969(8) 0.49932(11) 0.56987(7) 0.1665(9) Uani 1 1 d . . . . .
H01I H 0.5270 0.4645 0.5799 0.200 Uiso 1 1 calc R U . . .
C01J C 0.64661(10) 0.63173(13) 0.66868(9) 0.1892(12) Uani 1 1 d . . . . .
H01J H 0.6730 0.6093 0.6880 0.227 Uiso 1 1 calc R U . . .
C01K C 0.13442(8) 0.51779(10) 0.28932(8) 0.1763(9) Uani 1 1 d . . . . .
C01L C -0.01959(12) 0.97447(11) 0.17377(9) 0.1860(12) Uani 1 1 d D . . . .
C01N C 0.56645(10) 0.70057(13) 0.61348(8) 0.1782(11) Uani 1 1 d . . . . .
H01N H 0.5403 0.7238 0.5947 0.214 Uiso 1 1 calc R U . . .
C01O C 0.47086(2) 0.37782(2) 0.53390(2) 0.1866(4) Uani 1 1 d D U . . .
H01G H 0.5088 0.3844 0.5444 0.224 Uiso 1 1 calc R U . . .
H01H H 0.4632 0.3524 0.5080 0.224 Uiso 1 1 calc R U . . .
C01P C 0.61092(10) 0.72468(11) 0.64391(10) 0.1834(12) Uani 1 1 d D . . . .
C01Q C 0.23155(5) 0.58632(2) 0.46070(2) 0.1872(11) Uani 1 1 d D . . . .
H01Q H 0.2008 0.5850 0.4337 0.225 Uiso 1 1 calc R U . . .
C01R C -0.04560(10) 0.92372(12) 0.15536(8) 0.1817(11) Uani 1 1 d . . . . .
H01R H -0.0775 0.9250 0.1323 0.218 Uiso 1 1 calc R U . . .
N01S N 0.70581(8) 0.50820(12) 0.70964(8) 0.2228(11) Uani 1 1 d . . . . .
C01T C 0.64978(9) 0.68983(13) 0.66992(9) 0.1994(13) Uani 1 1 d D . . . .
C01U C 0.02759(12) 0.97852(14) 0.20875(10) 0.1993(13) Uani 1 1 d D . . . .
C01V C 0.25212(3) 0.65231(2) 0.33797(2) 0.22437(16) Uani 1 1 d D U . . .
H01V H 0.2798 0.6251 0.3541 0.269 Uiso 1 1 calc R U . . .
C01W C 0.23063(3) 0.52987(2) 0.48680(2) 0.2054(5) Uani 1 1 d D U . . .
H01K H 0.1955 0.5259 0.4900 0.246 Uiso 1 1 calc R U . . .
H01L H 0.2355 0.4978 0.4684 0.246 Uiso 1 1 calc R U . . .
C01X C 0.66595(10) 0.50338(14) 0.67984(9) 0.2078(12) Uani 1 1 d . . . . .
C01Y C 0.24573(2) 0.64682(6) 0.28751(2) 0.2350(3) Uani 1 1 d D U . . .
H01M H 0.2334 0.6078 0.2783 0.282 Uiso 1 1 calc R U . . .
H01O H 0.2178 0.6732 0.2716 0.282 Uiso 1 1 calc R U . . .
C01Z C 0.22821(9) 0.64198(15) 0.48369(10) 0.2427(3) Uani 1 1 d . U . . .
H01P H 0.2274 0.6735 0.4629 0.291 Uiso 1 1 calc R U . . .
H01S H 0.2602 0.6464 0.5088 0.291 Uiso 1 1 calc R U . . .
C020 C 0.18179(6) 0.64825(2) 0.50083(3) 0.2725(3) Uani 1 1 d D U . . .
H02A H 0.1860 0.6225 0.5262 0.327 Uiso 1 1 calc R U . . .
H02B H 0.1498 0.6371 0.4775 0.327 Uiso 1 1 calc R U . . .
C021 C 0.23614(2) 0.76403(2) 0.32748(2) 0.2767(7) Uani 1 1 d D U . . .
H02C H 0.2001 0.7533 0.3255 0.332 Uiso 1 1 calc R U . . .
H02D H 0.2381 0.7657 0.2970 0.332 Uiso 1 1 calc R U . . .
C022 C -0.00688(2) 0.58273(2) 0.12558(2) 0.31916(12) Uani 1 1 d D U . . .
H02E H 0.0266 0.5630 0.1297 0.383 Uiso 1 1 calc R U . . .
H02F H -0.0053 0.6203 0.1121 0.383 Uiso 1 1 calc R U . . .
C024 C -0.06541(2) 0.48701(2) 0.11232(2) 0.32105(13) Uani 1 1 d D U . . .
H02G H -0.0742 0.4921 0.1400 0.385 Uiso 1 1 calc R U . . .
H02H H -0.0343 0.4624 0.1186 0.385 Uiso 1 1 calc R U . . .
C025 C 0.29414(2) 0.65855(4) 0.27129(2) 0.2643(8) Uani 1 1 d D U . . .
H02I H 0.3241 0.6379 0.2911 0.317 Uiso 1 1 calc R U . . .
H02J H 0.3022 0.6997 0.2750 0.317 Uiso 1 1 calc R U . . .
C026 C 0.17651(2) 0.71125(2) 0.51535(2) 0.3005(2) Uani 1 1 d D U . . .
H02K H 0.2068 0.7203 0.5410 0.361 Uiso 1 1 calc R U . . .
H02L H 0.1775 0.7370 0.4911 0.361 Uiso 1 1 calc R U . . .
C027 C 0.27245(2) 0.71426(2) 0.35165(3) 0.2879(3) Uani 1 1 d D U . . .
H02M H 0.2784 0.7185 0.3837 0.345 Uiso 1 1 calc R U . . .
H02N H 0.3064 0.7186 0.3463 0.345 Uiso 1 1 calc R U . . .
C028 C 0.27096(3) 0.52266(2) 0.53371(2) 0.2390(4) Uani 1 1 d D U . . .
H02O H 0.2583 0.5434 0.5554 0.287 Uiso 1 1 calc R U . . .
H02P H 0.3043 0.5400 0.5337 0.287 Uiso 1 1 calc R U . . .
C029 C -0.11191(2) 0.45717(2) 0.07732(2) 0.32243(13) Uani 1 1 d D U . . .
H02Q H -0.1445 0.4777 0.0754 0.387 Uiso 1 1 calc R U . . .
H02R H -0.1063 0.4589 0.0481 0.387 Uiso 1 1 calc R U . . .
C02A C -0.05291(2) 0.54653(2) 0.09553(2) 0.31992(13) Uani 1 1 d D U . . .
H02S H -0.0459 0.5403 0.0672 0.384 Uiso 1 1 calc R U . . .
H02T H -0.0847 0.5700 0.0893 0.384 Uiso 1 1 calc R U . . .
C02B C 0.24547(2) 0.82594(2) 0.34682(2) 0.3274(8) Uani 1 1 d D U . . .
H02U H 0.2466 0.8246 0.3781 0.393 Uiso 1 1 calc R U . . .
H02V H 0.2798 0.8392 0.3457 0.393 Uiso 1 1 calc R U . . .
C02C C 0.29024(2) 0.64207(3) 0.22266(2) 0.3061(7) Uani 1 1 d D U . . .
H02W H 0.2579 0.6579 0.2023 0.367 Uiso 1 1 calc R U . . .
H02X H 0.2889 0.6002 0.2195 0.367 Uiso 1 1 calc R U . . .
C02D C 0.45287(2) 0.34894(2) 0.57125(2) 0.2701(3) Uani 1 1 d D U . . .
H02Y H 0.4146 0.3469 0.5629 0.324 Uiso 1 1 calc R U . . .
H H 0.4659 0.3702 0.5992 0.324 Uiso 1 1 calc R U . . .
C02E C 0.20335(2) 0.87058(2) 0.32237(3) 0.2954(9) Uani 1 1 d D U . . .
H02Z H 0.1976 0.8691 0.2902 0.354 Uiso 1 1 calc R U . . .
HA H 0.1700 0.8632 0.3282 0.354 Uiso 1 1 calc R U . . .
C02G C 0.28053(2) 0.45870(2) 0.54820(2) 0.2809(4) Uani 1 1 d D U . . .
H02 H 0.2539 0.4473 0.5621 0.337 Uiso 1 1 calc R U . . .
HB H 0.2752 0.4352 0.5214 0.337 Uiso 1 1 calc R U . . .
C02J C 0.33837(2) 0.66589(4) 0.21040(2) 0.3924(8) Uani 1 1 d D U . . .
H1 H 0.3351 0.6561 0.1798 0.589 Uiso 1 1 calc R U . . .
HC H 0.3702 0.6491 0.2299 0.589 Uiso 1 1 calc R U . . .
HD H 0.3398 0.7073 0.2138 0.589 Uiso 1 1 calc R U . . .
C20 C 0.12555(2) 0.72330(2) 0.52778(2) 0.4016(3) Uani 1 1 d D U . . .
H20A H 0.1264 0.6966 0.5520 0.482 Uiso 1 1 calc R U . . .
H20B H 0.0968 0.7104 0.5022 0.482 Uiso 1 1 calc R U . . .
C21 C -0.11730(3) 0.39334(2) 0.08982(3) 0.32387(13) Uani 1 1 d D U . . .
H21A H -0.1244 0.3965 0.1184 0.389 Uiso 1 1 calc R U . . .
H21B H -0.0812 0.3791 0.0972 0.389 Uiso 1 1 calc R U . . .
C23 C -0.15024(3) 0.34006(2) 0.06813(2) 0.32507(12) Uani 1 1 d D U . . .
H23A H -0.1822 0.3381 0.0771 0.390 Uiso 1 1 calc R U . . .
H23B H -0.1300 0.3049 0.0783 0.390 Uiso 1 1 calc R U . . .
C29 C 0.33534(2) 0.44393(3) 0.58093(2) 0.3884(6) Uani 1 1 d D U . . .
H29A H 0.3622 0.4637 0.5718 0.583 Uiso 1 1 calc R U . . .
H29B H 0.3411 0.4028 0.5807 0.583 Uiso 1 1 calc R U . . .
H29C H 0.3369 0.4560 0.6107 0.583 Uiso 1 1 calc R U . . .
C30 C 0.18341(2) 0.97357(2) 0.31607(2) 0.4302(12) Uani 1 1 d D U . . .
H30A H 0.1978 0.9984 0.2980 0.645 Uiso 1 1 calc R U . . .
H30B H 0.1724 0.9966 0.3372 0.645 Uiso 1 1 calc R U . . .
H30C H 0.1535 0.9529 0.2971 0.645 Uiso 1 1 calc R U . . .
C37 C 0.22598(2) 0.92994(2) 0.34148(2) 0.3767(9) Uani 1 1 d D U . . .
H37A H 0.2594 0.9374 0.3359 0.452 Uiso 1 1 calc R U . . .
H37B H 0.2313 0.9318 0.3735 0.452 Uiso 1 1 calc R U . . .
C49 C 0.10719(3) 0.78167(2) 0.54190(2) 0.4457(3) Uani 1 1 d D U . . .
H49A H 0.1308 0.7937 0.5708 0.535 Uiso 1 1 calc R U . . .
H49B H 0.0717 0.7781 0.5443 0.535 Uiso 1 1 calc R U . . .
C58 C 0.47729(3) 0.28775(2) 0.57566(2) 0.3439(7) Uani 1 1 d D U . . .
H58A H 0.4677 0.2705 0.6004 0.413 Uiso 1 1 calc R U . . .
H58B H 0.5151 0.2947 0.5870 0.413 Uiso 1 1 calc R U . . .
C68 C -0.16490(13) 0.34466(14) 0.01667(2) 0.32588(13) Uani 1 1 d D U . . .
H68A H -0.1352 0.3655 0.0120 0.391 Uiso 1 1 calc R U . . .
H68B H -0.1940 0.3721 0.0091 0.391 Uiso 1 1 calc R U . . .
N10 N 0.60201(9) 0.38907(11) 0.61411(9) 0.2489(12) Uani 1 1 d D . . . .
N1 N -0.11676(7) 0.68680(10) 0.11212(7) 0.2140(9) Uani 1 1 d . . . . .
C19 C -0.18033(14) 0.30077(5) -0.02298(2) 0.32655(13) Uani 1 1 d D U . . .
H19A H -0.1515 0.2735 -0.0115 0.392 Uiso 1 1 calc R U . . .
H19B H -0.2099 0.2826 -0.0161 0.392 Uiso 1 1 calc R U . . .
C1 C -0.10109(4) 0.73043(2) 0.12073(6) 0.1785(10) Uani 1 1 d D . . . .
C13 C -0.19515(2) 0.28372(3) -0.07289(2) 0.32685(16) Uani 1 1 d D U . . .
H13A H -0.1642 0.2932 -0.0820 0.392 Uiso 1 1 calc R U . . .
H13B H -0.1973 0.2417 -0.0732 0.392 Uiso 1 1 calc R U . . .
C83 C 0.10801(5) 0.82646(2) 0.50556(2) 0.6921(18) Uani 1 1 d D U . . .
H83A H 0.0925 0.8621 0.5113 1.038 Uiso 1 1 calc R U . . .
H83B H 0.0881 0.8118 0.4766 1.038 Uiso 1 1 calc R U . . .
H83C H 0.1439 0.8333 0.5061 1.038 Uiso 1 1 calc R U . . .
C97 C -0.24281(2) 0.30390(4) -0.11200(2) 0.3280(3) Uani 1 1 d D U . . .
H97A H -0.2556 0.2721 -0.1322 0.492 Uiso 1 1 calc R U . . .
H97B H -0.2321 0.3350 -0.1277 0.492 Uiso 1 1 calc R U . . .
H97C H -0.2705 0.3172 -0.1004 0.492 Uiso 1 1 calc R U . . .
C59 C 0.47217(5) 0.23734(2) 0.54227(2) 0.4928(6) Uani 1 1 d D U . . .
H59A H 0.4342 0.2395 0.5284 0.591 Uiso 1 1 calc R U . . .
H59B H 0.4864 0.2573 0.5211 0.591 Uiso 1 1 calc R U . . .
C89 C 0.48001(2) 0.17486(2) 0.52797(2) 0.5961(4) Uani 1 1 d D U . . .
H89A H 0.4463 0.1574 0.5268 0.715 Uiso 1 1 calc R U . . .
H89B H 0.5046 0.1597 0.5553 0.715 Uiso 1 1 calc R U . . .
C17 C 0.49537(2) 0.13925(2) 0.49213(2) 0.6583(3) Uani 1 1 d D U . . .
H17A H 0.4683 0.1436 0.4634 0.790 Uiso 1 1 calc R U . . .
H17B H 0.5285 0.1537 0.4891 0.790 Uiso 1 1 calc R U . . .
C3 C 0.50132(2) 0.07464(2) 0.50527(4) 0.6687(7) Uani 1 1 d D U . . .
H3A H 0.4850 0.0509 0.4791 0.802 Uiso 1 1 calc R U . . .
H3B H 0.4835 0.0669 0.5275 0.802 Uiso 1 1 calc R U . . .
C0AA C 0.56041(2) 0.05908(2) 0.52447(2) 0.7187(3) Uani 1 1 d D U . . .
H0AA H 0.5690 0.0535 0.4967 0.862 Uiso 1 1 calc R U . . .
H0AB H 0.5747 0.0971 0.5348 0.862 Uiso 1 1 calc R U . . .
C16 C 0.60319(2) 0.02049(2) 0.55603(2) 0.7524(3) Uani 1 1 d D U . . .
H16A H 0.6242 0.0114 0.5363 0.903 Uiso 1 1 calc R U . . .
H16B H 0.5826 -0.0144 0.5558 0.903 Uiso 1 1 calc R U . . .
C94 C 0.64562(3) 0.01365(2) 0.60194(2) 0.7723(4) Uani 1 1 d D U . . .
H94A H 0.6800 0.0215 0.5982 0.927 Uiso 1 1 calc R U . . .
H94B H 0.6394 0.0429 0.6221 0.927 Uiso 1 1 calc R U . . .
C1AA C 0.64779(11) -0.04613(2) 0.62446(2) 0.7515(18) Uani 1 1 d D U . . .
H1AA H 0.6799 -0.0493 0.6489 1.127 Uiso 1 1 calc R U . . .
H1AB H 0.6468 -0.0761 0.6029 1.127 Uiso 1 1 calc R U . . .
H1AC H 0.6180 -0.0503 0.6356 1.127 Uiso 1 1 calc R U . . .
Cl6 Cl 0.69300(7) 0.71863(10) 0.70592(6) 0.1491(4) Uani 0.25 1 d . U P D 2
F1 F 0.61092(10) 0.79910(14) 0.64874(11) 0.2852(4) Uani 0.75 1 d D U P A 2
F6A F 0.70227(10) 0.72776(13) 0.70251(11) 0.1483(4) Uani 0.25 1 d D U P D 1
Cl0 Cl -0.04088(9) 1.03229(8) 0.15155(6) 0.2392(4) Uani 0.5 1 d D U P C 1
Cl1 Cl 0.06102(6) 1.03685(6) 0.22771(5) 0.1840(3) Uani 0.5 1 d D U P B 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
S001 C00H 1.7602(17) . ?
S001 C00P 1.674(2) . ?
S002 C00E 1.704(2) . ?
S002 C011 1.737(2) . ?
S003 C00N 1.7325(16) . ?
S003 C01H 1.719(2) . ?
S004 C00W 1.731(2) . ?
S004 C01K 1.748(2) . ?
S005 N00M 1.616(2) . ?
S005 N00V 1.626(2) . ?
Cl C01P 1.727(3) . ?
F C01U 1.605(4) . ?
F009 C01L 1.540(4) . ?
O00A C013 1.222(2) . ?
O00B C00O 1.240(2) . ?
N00C C00K 1.350(3) . ?
N00C C016 1.366(2) . ?
N00C C019 1.459(3) . ?
N00D C00J 1.374(2) . ?
N00D C00U 1.384(2) . ?
N00D C01B 1.474(3) . ?
C00E C00J 1.431(2) . ?
C00E C00N 1.389(3) . ?
C00F C00R 1.5396(6) . ?
C00F N10 1.208(3) . ?
C00H C00S 1.417(3) . ?
C00H C00Y 1.399(3) . ?
C00I C00O 1.431(3) . ?
C00I C00Z 1.399(3) . ?
C00I C014 1.377(3) . ?
C00J C01H 1.392(3) . ?
C00K C00U 1.485(3) . ?
C00K C00X 1.401(3) . ?
C00L C00O 1.486(3) . ?
C00L C00S 1.368(3) . ?
C00L C015 1.442(3) . ?
N00M C00T 1.320(3) . ?
C00N C017 1.4089(10) . ?
C00P C00W 1.441(3) . ?
C00P C016 1.454(3) . ?
C00Q C00R 1.317(3) . ?
C00Q C018 1.472(3) . ?
C00Q C01A 1.457(4) . ?
C00R C01X 1.392(3) . ?
C00S H00S 0.9300 . ?
C00T C01C 1.421(3) . ?
C00T C01E 1.450(3) . ?
C00U C01C 1.400(3) . ?
N00V C01E 1.372(3) . ?
C00W C00Y 1.428(3) . ?
C00X C01E 1.381(3) . ?
C00X C01K 1.405(3) . ?
C00Y C012 1.505(2) . ?
C00Z C015 1.461(3) . ?
C00Z C01R 1.407(3) . ?
C010 C015 1.349(2) . ?
C010 C01G 1.421(3) . ?
C010 C1 1.5397(6) . ?
C011 C017 1.386(2) . ?
C011 C01I 1.451(2) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C012 C022 1.5399(6) . ?
C013 C018 1.478(3) . ?
C013 C01D 1.474(3) . ?
C014 H014 0.9300 . ?
C014 C01U 1.452(4) . ?
C016 C01K 1.336(3) . ?
C017 C01O 1.5398(5) . ?
C018 C01I 1.333(3) . ?
C019 H01C 0.9700 . ?
C019 H01D 0.9700 . ?
C019 C01V 1.277(3) . ?
C01A C01D 1.396(3) . ?
C01A C01J 1.414(3) . ?
C01B H01E 0.9700 . ?
C01B H01F 0.9700 . ?
C01B C01Q 1.557(3) . ?
C01C C01H 1.423(3) . ?
C01D C01N 1.358(4) . ?
N01F C01G 1.166(3) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01T 1.341(4) . ?
C01L C01R 1.390(4) . ?
C01L C01U 1.393(4) . ?
C01L Cl0 1.529(3) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.387(3) . ?
C01O H01G 0.9700 . ?
C01O H01H 0.9700 . ?
C01O C02D 1.5398(5) . ?
C01P C01T 1.364(4) . ?
C01P F1 1.722(4) . ?
C01Q H01Q 0.9800 . ?
C01Q C01W 1.5398(6) . ?
C01Q C01Z 1.486(3) . ?
C01R H01R 0.9300 . ?
N01S C01X 1.183(3) . ?
C01T Cl6 1.496(3) . ?
C01T F6A 1.697(3) . ?
C01U Cl1 1.620(3) . ?
C01V H01V 0.9800 . ?
C01V C01Y 1.5400(4) . ?
C01V C027 1.5401(5) . ?
C01W H01K 0.9700 . ?
C01W H01L 0.9700 . ?
C01W C028 1.5398(5) . ?
C01Y H01M 0.9700 . ?
C01Y H01O 0.9700 . ?
C01Y C025 1.5398(5) . ?
C01Z H01P 0.9700 . ?
C01Z H01S 0.9700 . ?
C01Z C020 1.490(3) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C026 1.5401(5) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C027 1.5400(5) . ?
C021 C02B 1.5400(5) . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C022 C02A 1.5402(5) . ?
C024 H02G 0.9700 . ?
C024 H02H 0.9700 . ?
C024 C029 1.5400(5) . ?
C024 C02A 1.5401(5) . ?
C025 H02I 0.9700 . ?
C025 H02J 0.9700 . ?
C025 C02C 1.5398(5) . ?
C026 H02K 0.9700 . ?
C026 H02L 0.9700 . ?
C026 C20 1.5398(5) . ?
C027 H02M 0.9700 . ?
C027 H02N 0.9700 . ?
C028 H02O 0.9700 . ?
C028 H02P 0.9700 . ?
C028 C02G 1.5404(4) . ?
C029 H02Q 0.9700 . ?
C029 H02R 0.9700 . ?
C029 C21 1.5397(5) . ?
C02A H02S 0.9700 . ?
C02A H02T 0.9700 . ?
C02B H02U 0.9700 . ?
C02B H02V 0.9700 . ?
C02B C02E 1.5400(5) . ?
C02C H02W 0.9700 . ?
C02C H02X 0.9700 . ?
C02C C02J 1.5403(6) . ?
C02D H02Y 0.9700 . ?
C02D H 0.9700 . ?
C02D C58 1.5402(5) . ?
C02E H02Z 0.9700 . ?
C02E HA 0.9700 . ?
C02E C37 1.5397(5) . ?
C02G H02 0.9700 . ?
C02G HB 0.9700 . ?
C02G C29 1.5401(5) . ?
C02J H1 0.9600 . ?
C02J HC 0.9600 . ?
C02J HD 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C49 1.5398(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C23 1.5396(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C68 1.5400(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C37 1.5400(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C83 1.5400(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.5403(5) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C19 1.556(2) . ?
N1 C1 1.090(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C13 1.5402(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C97 1.5397(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C89 1.5402(5) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C17 1.5400(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C3 1.5400(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C0AA 1.5399(4) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C16 1.5401(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C94 1.5401(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C1AA 1.5401(6) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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
C00P S001 C00H 91.35(10) . . ?
C00E S002 C011 89.79(10) . . ?
C01H S003 C00N 90.00(9) . . ?
C00W S004 C01K 88.75(10) . . ?
N00M S005 N00V 100.68(11) . . ?
C00K N00C C016 106.08(17) . . ?
C00K N00C C019 132.31(15) . . ?
C016 N00C C019 120.54(17) . . ?
C00J N00D C00U 106.65(16) . . ?
C00J N00D C01B 116.41(16) . . ?
C00U N00D C01B 126.60(16) . . ?
C00J C00E S002 135.62(17) . . ?
C00N C00E S002 114.10(11) . . ?
C00N C00E C00J 110.25(17) . . ?
N10 C00F C00R 174.0(2) . . ?
C00S C00H S001 126.90(17) . . ?
C00Y C00H S001 111.99(14) . . ?
C00Y C00H C00S 121.11(16) . . ?
C00Z C00I C00O 108.90(19) . . ?
C014 C00I C00O 127.13(19) . . ?
C014 C00I C00Z 123.9(2) . . ?
N00D C00J C00E 136.54(19) . . ?
N00D C00J C01H 110.89(15) . . ?
C01H C00J C00E 112.26(18) . . ?
N00C C00K C00U 132.98(19) . . ?
N00C C00K C00X 110.00(16) . . ?
C00X C00K C00U 116.9(2) . . ?
C00S C00L C00O 127.62(17) . . ?
C00S C00L C015 125.09(17) . . ?
C015 C00L C00O 106.98(19) . . ?
C00T N00M S005 106.42(16) . . ?
C00E C00N S003 114.12(8) . . ?
C00E C00N C017 111.45(14) . . ?
C017 C00N S003 134.34(14) . . ?
O00B C00O C00I 127.2(2) . . ?
O00B C00O C00L 125.4(2) . . ?
C00I C00O C00L 107.48(16) . . ?
C00W C00P S001 114.12(14) . . ?
C00W C00P C016 106.86(19) . . ?
C016 C00P S001 138.94(16) . . ?
C00R C00Q C018 130.4(2) . . ?
C00R C00Q C01A 122.50(17) . . ?
C01A C00Q C018 107.0(2) . . ?
C00Q C00R C00F 122.13(13) . . ?
C00Q C00R C01X 127.77(17) . . ?
C01X C00R C00F 109.97(15) . . ?
C00H C00S H00S 113.0 . . ?
C00L C00S C00H 134.08(17) . . ?
C00L C00S H00S 113.0 . . ?
N00M C00T C01C 127.5(2) . . ?
N00M C00T C01E 115.5(2) . . ?
C01C C00T C01E 116.7(2) . . ?
N00D C00U C00K 131.4(2) . . ?
N00D C00U C01C 109.59(16) . . ?
C01C C00U C00K 118.87(18) . . ?
C01E N00V S005 106.98(15) . . ?
C00P C00W S004 115.16(14) . . ?
C00Y C00W S004 134.31(16) . . ?
C00Y C00W C00P 110.23(19) . . ?
C00K C00X C01K 105.10(19) . . ?
C01E C00X C00K 123.13(18) . . ?
C01E C00X C01K 131.18(19) . . ?
C00H C00Y C00W 112.27(16) . . ?
C00H C00Y C012 123.70(18) . . ?
C00W C00Y C012 124.0(2) . . ?
C00I C00Z C015 109.59(19) . . ?
C00I C00Z C01R 117.5(2) . . ?
C01R C00Z C015 132.94(19) . . ?
C015 C010 C01G 125.24(15) . . ?
C015 C010 C1 124.13(12) . . ?
C01G C010 C1 110.62(13) . . ?
C017 C011 S002 112.98(11) . . ?
C017 C011 C01I 120.52(18) . . ?
C01I C011 S002 126.47(18) . . ?
C00Y C012 H01A 109.2 . . ?
C00Y C012 H01B 109.2 . . ?
C00Y C012 C022 112.03(11) . . ?
H01A C012 H01B 107.9 . . ?
C022 C012 H01A 109.2 . . ?
C022 C012 H01B 109.2 . . ?
O00A C013 C018 128.9(2) . . ?
O00A C013 C01D 124.7(2) . . ?
C018 C013 C01D 106.36(17) . . ?
C00I C014 H014 120.0 . . ?
C00I C014 C01U 119.9(2) . . ?
C01U C014 H014 120.0 . . ?
C00L C015 C00Z 107.00(16) . . ?
C010 C015 C00L 128.97(19) . . ?
C010 C015 C00Z 123.99(17) . . ?
N00C C016 C00P 134.1(2) . . ?
C01K C016 N00C 111.40(19) . . ?
C01K C016 C00P 114.52(17) . . ?
C00N C017 C01O 119.97(10) . . ?
C011 C017 C00N 111.68(12) . . ?
C011 C017 C01O 128.24(10) . . ?
C00Q C018 C013 107.44(19) . . ?
C01I C018 C00Q 126.6(2) . . ?
C01I C018 C013 125.89(17) . . ?
N00C C019 H01C 107.9 . . ?
N00C C019 H01D 107.9 . . ?
H01C C019 H01D 107.2 . . ?
C01V C019 N00C 117.8(2) . . ?
C01V C019 H01C 107.9 . . ?
C01V C019 H01D 107.9 . . ?
C01D C01A C00Q 109.77(18) . . ?
C01D C01A C01J 117.1(3) . . ?
C01J C01A C00Q 133.1(2) . . ?
N00D C01B H01E 108.0 . . ?
N00D C01B H01F 108.0 . . ?
N00D C01B C01Q 117.08(16) . . ?
H01E C01B H01F 107.3 . . ?
C01Q C01B H01E 108.0 . . ?
C01Q C01B H01F 108.0 . . ?
C00T C01C C01H 130.1(2) . . ?
C00U C01C C00T 122.83(18) . . ?
C00U C01C C01H 106.89(19) . . ?
C01A C01D C013 109.4(2) . . ?
C01N C01D C013 127.1(2) . . ?
C01N C01D C01A 123.3(2) . . ?
N00V C01E C00T 110.3(2) . . ?
N00V C01E C00X 128.98(19) . . ?
C00X C01E C00T 120.7(2) . . ?
N01F C01G C010 178.1(3) . . ?
C00J C01H S003 113.24(13) . . ?
C00J C01H C01C 105.95(19) . . ?
C01C C01H S003 140.80(19) . . ?
C011 C01I H01I 112.7 . . ?
C018 C01I C011 134.5(2) . . ?
C018 C01I H01I 112.7 . . ?
C01A C01J H01J 120.6 . . ?
C01T C01J C01A 118.9(2) . . ?
C01T C01J H01J 120.6 . . ?
C00X C01K S004 138.00(19) . . ?
C016 C01K S004 114.61(16) . . ?
C016 C01K C00X 107.32(18) . . ?
C01R C01L F009 120.9(3) . . ?
C01R C01L Cl0 118.5(2) . . ?
C01U C01L F009 110.5(2) . . ?
C01U C01L C01R 126.6(2) . . ?
C01U C01L Cl0 114.7(2) . . ?
C01D C01N H01N 121.3 . . ?
C01D C01N C01P 117.4(2) . . ?
C01P C01N H01N 121.3 . . ?
C017 C01O H01G 109.7 . . ?
C017 C01O H01H 109.7 . . ?
C017 C01O C02D 109.68(7) . . ?
H01G C01O H01H 108.2 . . ?
C02D C01O H01G 109.7 . . ?
C02D C01O H01H 109.7 . . ?
C01N C01P Cl 122.8(2) . . ?
C01N C01P F1 115.9(2) . . ?
C01T C01P Cl 116.7(2) . . ?
C01T C01P C01N 120.3(3) . . ?
C01T C01P F1 123.7(2) . . ?
C01B C01Q H01Q 106.7 . . ?
C01W C01Q C01B 109.25(11) . . ?
C01W C01Q H01Q 106.7 . . ?
C01Z C01Q C01B 109.57(15) . . ?
C01Z C01Q H01Q 106.7 . . ?
C01Z C01Q C01W 117.39(14) . . ?
C00Z C01R H01R 121.0 . . ?
C01L C01R C00Z 118.1(2) . . ?
C01L C01R H01R 121.0 . . ?
C01J C01T C01P 122.8(2) . . ?
C01J C01T Cl6 119.4(2) . . ?
C01J C01T F6A 124.4(2) . . ?
C01P C01T Cl6 117.1(3) . . ?
C01P C01T F6A 112.8(2) . . ?
C014 C01U F 134.3(2) . . ?
C014 C01U Cl1 118.3(2) . . ?
C01L C01U F 111.6(2) . . ?
C01L C01U C014 113.9(3) . . ?
C01L C01U Cl1 127.2(2) . . ?
C019 C01V H01V 107.8 . . ?
C019 C01V C01Y 112.61(11) . . ?
C019 C01V C027 114.17(12) . . ?
C01Y C01V H01V 107.8 . . ?
C01Y C01V C027 106.33(7) . . ?
C027 C01V H01V 107.8 . . ?
C01Q C01W H01K 107.7 . . ?
C01Q C01W H01L 107.7 . . ?
H01K C01W H01L 107.1 . . ?
C028 C01W C01Q 118.55(5) . . ?
C028 C01W H01K 107.7 . . ?
C028 C01W H01L 107.7 . . ?
N01S C01X C00R 176.7(3) . . ?
C01V C01Y H01M 107.7 . . ?
C01V C01Y H01O 107.7 . . ?
H01M C01Y H01O 107.1 . . ?
C025 C01Y C01V 118.64(4) . . ?
C025 C01Y H01M 107.7 . . ?
C025 C01Y H01O 107.7 . . ?
C01Q C01Z H01P 108.3 . . ?
C01Q C01Z H01S 108.3 . . ?
C01Q C01Z C020 115.7(2) . . ?
H01P C01Z H01S 107.4 . . ?
C020 C01Z H01P 108.3 . . ?
C020 C01Z H01S 108.3 . . ?
C01Z C020 H02A 109.5 . . ?
C01Z C020 H02B 109.5 . . ?
C01Z C020 C026 110.86(15) . . ?
H02A C020 H02B 108.1 . . ?
C026 C020 H02A 109.5 . . ?
C026 C020 H02B 109.5 . . ?
H02C C021 H02D 106.9 . . ?
C027 C021 H02C 107.4 . . ?
C027 C021 H02D 107.4 . . ?
C027 C021 C02B 119.69(4) . . ?
C02B C021 H02C 107.4 . . ?
C02B C021 H02D 107.4 . . ?
C012 C022 H02E 110.4 . . ?
C012 C022 H02F 110.4 . . ?
C012 C022 C02A 106.56(7) . . ?
H02E C022 H02F 108.6 . . ?
C02A C022 H02E 110.4 . . ?
C02A C022 H02F 110.4 . . ?
H02G C024 H02H 108.0 . . ?
C029 C024 H02G 109.4 . . ?
C029 C024 H02H 109.4 . . ?
C02A C024 H02G 109.4 . . ?
C02A C024 H02H 109.4 . . ?
C02A C024 C029 111.34(3) . . ?
C01Y C025 H02I 107.8 . . ?
C01Y C025 H02J 107.8 . . ?
C01Y C025 C02C 117.95(4) . . ?
H02I C025 H02J 107.2 . . ?
C02C C025 H02I 107.8 . . ?
C02C C025 H02J 107.8 . . ?
C020 C026 H02K 108.7 . . ?
C020 C026 H02L 108.7 . . ?
H02K C026 H02L 107.6 . . ?
C20 C026 C020 114.18(6) . . ?
C20 C026 H02K 108.7 . . ?
C20 C026 H02L 108.7 . . ?
C01V C027 H02M 108.3 . . ?
C01V C027 H02N 108.3 . . ?
C021 C027 C01V 116.11(4) . . ?
C021 C027 H02M 108.3 . . ?
C021 C027 H02N 108.3 . . ?
H02M C027 H02N 107.4 . . ?
C01W C028 H02O 109.0 . . ?
C01W C028 H02P 109.0 . . ?
C01W C028 C02G 112.84(3) . . ?
H02O C028 H02P 107.8 . . ?
C02G C028 H02O 109.0 . . ?
C02G C028 H02P 109.0 . . ?
C024 C029 H02Q 109.4 . . ?
C024 C029 H02R 109.4 . . ?
H02Q C029 H02R 108.0 . . ?
C21 C029 C024 111.22(4) . . ?
C21 C029 H02Q 109.4 . . ?
C21 C029 H02R 109.4 . . ?
C022 C02A C024 119.15(4) . . ?
C022 C02A H02S 107.5 . . ?
C022 C02A H02T 107.5 . . ?
C024 C02A H02S 107.5 . . ?
C024 C02A H02T 107.5 . . ?
H02S C02A H02T 107.0 . . ?
C021 C02B H02U 108.6 . . ?
C021 C02B H02V 108.6 . . ?
H02U C02B H02V 107.6 . . ?
C02E C02B C021 114.71(4) . . ?
C02E C02B H02U 108.6 . . ?
C02E C02B H02V 108.6 . . ?
C025 C02C H02W 109.6 . . ?
C025 C02C H02X 109.6 . . ?
C025 C02C C02J 110.19(4) . . ?
H02W C02C H02X 108.1 . . ?
C02J C02C H02W 109.6 . . ?
C02J C02C H02X 109.6 . . ?
C01O C02D H02Y 110.9 . . ?
C01O C02D H 110.9 . . ?
C01O C02D C58 104.20(4) . . ?
H02Y C02D H 108.9 . . ?
C58 C02D H02Y 110.9 . . ?
C58 C02D H 110.9 . . ?
C02B C02E H02Z 110.7 . . ?
C02B C02E HA 110.7 . . ?
H02Z C02E HA 108.8 . . ?
C37 C02E C02B 105.21(4) . . ?
C37 C02E H02Z 110.7 . . ?
C37 C02E HA 110.7 . . ?
C028 C02G H02 108.2 . . ?
C028 C02G HB 108.2 . . ?
H02 C02G HB 107.3 . . ?
C29 C02G C028 116.41(4) . . ?
C29 C02G H02 108.2 . . ?
C29 C02G HB 108.2 . . ?
C02C C02J H1 109.5 . . ?
C02C C02J HC 109.5 . . ?
C02C C02J HD 109.5 . . ?
H1 C02J HC 109.5 . . ?
H1 C02J HD 109.5 . . ?
HC C02J HD 109.5 . . ?
C026 C20 H20A 105.5 . . ?
C026 C20 H20B 105.5 . . ?
C026 C20 C49 127.41(4) . . ?
H20A C20 H20B 106.0 . . ?
C49 C20 H20A 105.5 . . ?
C49 C20 H20B 105.5 . . ?
C029 C21 H21A 102.8 . . ?
C029 C21 H21B 102.8 . . ?
C029 C21 C23 137.21(5) . . ?
H21A C21 H21B 105.0 . . ?
C23 C21 H21A 102.8 . . ?
C23 C21 H21B 102.8 . . ?
C21 C23 H23A 109.8 . . ?
C21 C23 H23B 109.8 . . ?
C21 C23 C68 109.58(13) . . ?
H23A C23 H23B 108.2 . . ?
C68 C23 H23A 109.8 . . ?
C68 C23 H23B 109.8 . . ?
C02G C29 H29A 109.5 . . ?
C02G C29 H29B 109.5 . . ?
C02G C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C30 H30A 109.5 . . ?
C37 C30 H30B 109.5 . . ?
C37 C30 H30C 109.5 . . ?
C02E C37 C30 103.98(4) . . ?
C02E C37 H37A 111.0 . . ?
C02E C37 H37B 111.0 . . ?
C30 C37 H37A 111.0 . . ?
C30 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C20 C49 H49A 110.3 . . ?
C20 C49 H49B 110.3 . . ?
C20 C49 C83 107.32(4) . . ?
H49A C49 H49B 108.5 . . ?
C83 C49 H49A 110.3 . . ?
C83 C49 H49B 110.3 . . ?
C02D C58 H58A 104.0 . . ?
C02D C58 H58B 104.0 . . ?
C02D C58 C59 132.96(4) . . ?
H58A C58 H58B 105.5 . . ?
C59 C58 H58A 104.0 . . ?
C59 C58 H58B 104.0 . . ?
C23 C68 H68A 103.4 . . ?
C23 C68 H68B 103.4 . . ?
C23 C68 C19 135.2(2) . . ?
H68A C68 H68B 105.2 . . ?
C19 C68 H68A 103.4 . . ?
C19 C68 H68B 103.4 . . ?
C68 C19 H19A 98.0 . . ?
C68 C19 H19B 98.0 . . ?
H19A C19 H19B 103.7 . . ?
C13 C19 C68 153.90(13) . . ?
C13 C19 H19A 98.0 . . ?
C13 C19 H19B 98.0 . . ?
N1 C1 C010 175.57(14) . . ?
C19 C13 H13A 105.2 . . ?
C19 C13 H13B 105.2 . . ?
H13A C13 H13B 105.9 . . ?
C97 C13 C19 128.56(12) . . ?
C97 C13 H13A 105.2 . . ?
C97 C13 H13B 105.2 . . ?
C49 C83 H83A 109.5 . . ?
C49 C83 H83B 109.5 . . ?
C49 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C13 C97 H97A 109.5 . . ?
C13 C97 H97B 109.5 . . ?
C13 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C58 C59 H59A 97.5 . . ?
C58 C59 H59B 97.5 . . ?
H59A C59 H59B 103.6 . . ?
C89 C59 C58 155.50(4) . . ?
C89 C59 H59A 97.5 . . ?
C89 C59 H59B 97.5 . . ?
C59 C89 H89A 101.2 . . ?
C59 C89 H89B 101.2 . . ?
C59 C89 C17 142.95(4) . . ?
H89A C89 H89B 104.5 . . ?
C17 C89 H89A 101.2 . . ?
C17 C89 H89B 101.2 . . ?
C89 C17 H17A 109.6 . . ?
C89 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C3 C17 C89 110.45(5) . . ?
C3 C17 H17A 109.6 . . ?
C3 C17 H17B 109.6 . . ?
C17 C3 H3A 109.7 . . ?
C17 C3 H3B 109.7 . . ?
C17 C3 C0AA 109.81(4) . . ?
H3A C3 H3B 108.2 . . ?
C0AA C3 H3A 109.7 . . ?
C0AA C3 H3B 109.7 . . ?
C3 C0AA H0AA 99.7 . . ?
C3 C0AA H0AB 99.7 . . ?
H0AA C0AA H0AB 104.1 . . ?
C16 C0AA C3 148.03(6) . . ?
C16 C0AA H0AA 99.7 . . ?
C16 C0AA H0AB 99.7 . . ?
C0AA C16 H16A 99.9 . . ?
C0AA C16 H16B 99.9 . . ?
C0AA C16 C94 147.57(5) . . ?
H16A C16 H16B 104.2 . . ?
C94 C16 H16A 99.9 . . ?
C94 C16 H16B 99.9 . . ?
C16 C94 H94A 108.4 . . ?
C16 C94 H94B 108.4 . . ?
H94A C94 H94B 107.4 . . ?
C1AA C94 C16 115.67(7) . . ?
C1AA C94 H94A 108.4 . . ?
C1AA C94 H94B 108.4 . . ?
C94 C1AA H1AA 109.5 . . ?
C94 C1AA H1AB 109.5 . . ?
C94 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00H C00S C00L -1.0(4) . . . . ?
S001 C00H C00Y C00W -0.5(3) . . . . ?
S001 C00H C00Y C012 177.81(15) . . . . ?
S001 C00P C00W S004 -176.80(13) . . . . ?
S001 C00P C00W C00Y -2.2(3) . . . . ?
S001 C00P C016 N00C -3.9(5) . . . . ?
S001 C00P C016 C01K 178.1(2) . . . . ?
S002 C00E C00J N00D 1.4(5) . . . . ?
S002 C00E C00J C01H 174.2(2) . . . . ?
S002 C00E C00N S003 -176.62(9) . . . . ?
S002 C00E C00N C017 0.32(18) . . . . ?
S002 C011 C017 C00N 0.0(2) . . . . ?
S002 C011 C017 C01O 176.29(12) . . . . ?
S002 C011 C01I C018 -0.3(4) . . . . ?
S003 C00N C017 C011 175.88(12) . . . . ?
S003 C00N C017 C01O -0.74(18) . . . . ?
S004 C00W C00Y C00H 174.8(2) . . . . ?
S004 C00W C00Y C012 -3.5(4) . . . . ?
S005 N00M C00T C01C 176.0(2) . . . . ?
S005 N00M C00T C01E 1.9(3) . . . . ?
S005 N00V C01E C00T -2.0(3) . . . . ?
S005 N00V C01E C00X 176.6(3) . . . . ?
Cl C01P C01T C01J -177.3(3) . . . . ?
Cl C01P C01T F6A 1.4(4) . . . . ?
F009 C01L C01R C00Z -163.7(3) . . . . ?
F009 C01L C01U C014 166.9(3) . . . . ?
F009 C01L C01U Cl1 -21.9(5) . . . . ?
O00A C013 C018 C00Q 178.0(2) . . . . ?
O00A C013 C018 C01I -4.2(4) . . . . ?
O00A C013 C01D C01A -178.4(2) . . . . ?
O00A C013 C01D C01N -4.0(5) . . . . ?
N00C C00K C00U N00D -1.1(5) . . . . ?
N00C C00K C00U C01C -176.7(3) . . . . ?
N00C C00K C00X C01E 175.2(2) . . . . ?
N00C C00K C00X C01K 3.2(3) . . . . ?
N00C C016 C01K S004 178.16(17) . . . . ?
N00C C016 C01K C00X 0.6(3) . . . . ?
N00C C019 C01V C01Y 58.1(2) . . . . ?
N00C C019 C01V C027 179.50(13) . . . . ?
N00D C00J C01H S003 178.66(16) . . . . ?
N00D C00J C01H C01C -1.7(3) . . . . ?
N00D C00U C01C C00T -176.3(2) . . . . ?
N00D C00U C01C C01H -1.3(3) . . . . ?
N00D C01B C01Q C01W 52.85(17) . . . . ?
N00D C01B C01Q C01Z -177.27(17) . . . . ?
C00E S002 C011 C017 0.13(18) . . . . ?
C00E S002 C011 C01I 178.0(2) . . . . ?
C00E C00J C01H S003 4.0(3) . . . . ?
C00E C00J C01H C01C -176.4(2) . . . . ?
C00E C00N C017 C011 -0.21(19) . . . . ?
C00E C00N C017 C01O -176.83(13) . . . . ?
C00H S001 C00P C00W 1.65(19) . . . . ?
C00H S001 C00P C016 -174.5(3) . . . . ?
C00H C00Y C012 C022 91.3(2) . . . . ?
C00I C00Z C015 C00L 0.2(3) . . . . ?
C00I C00Z C015 C010 178.2(2) . . . . ?
C00I C00Z C01R C01L 0.5(4) . . . . ?
C00I C014 C01U F -178.7(3) . . . . ?
C00I C014 C01U C01L -4.2(4) . . . . ?
C00I C014 C01U Cl1 -176.2(2) . . . . ?
C00J N00D C00U C00K -175.7(3) . . . . ?
C00J N00D C00U C01C 0.3(3) . . . . ?
C00J N00D C01B C01Q -98.10(19) . . . . ?
C00J C00E C00N S003 1.6(2) . . . . ?
C00J C00E C00N C017 178.57(15) . . . . ?
C00K N00C C016 C00P -176.7(3) . . . . ?
C00K N00C C016 C01K 1.4(3) . . . . ?
C00K N00C C019 C01V 62.7(3) . . . . ?
C00K C00U C01C C00T 0.2(4) . . . . ?
C00K C00U C01C C01H 175.2(2) . . . . ?
C00K C00X C01E C00T 0.9(4) . . . . ?
C00K C00X C01E N00V -177.5(3) . . . . ?
C00K C00X C01K S004 -178.9(3) . . . . ?
C00K C00X C01K C016 -2.2(3) . . . . ?
N00M S005 N00V C01E 2.9(2) . . . . ?
N00M C00T C01C C00U 178.9(3) . . . . ?
N00M C00T C01C C01H 5.1(5) . . . . ?
N00M C00T C01E N00V 0.1(4) . . . . ?
N00M C00T C01E C00X -178.6(3) . . . . ?
C00N S003 C01H C00J -2.53(18) . . . . ?
C00N S003 C01H C01C 178.0(3) . . . . ?
C00N C00E C00J N00D -176.3(2) . . . . ?
C00N C00E C00J C01H -3.5(3) . . . . ?
C00N C017 C01O C02D -88.74(12) . . . . ?
C00O C00I C00Z C015 0.9(3) . . . . ?
C00O C00I C00Z C01R -179.6(2) . . . . ?
C00O C00I C014 C01U -178.8(3) . . . . ?
C00O C00L C00S C00H 7.3(4) . . . . ?
C00O C00L C015 C00Z -1.2(3) . . . . ?
C00O C00L C015 C010 -179.0(2) . . . . ?
C00P S001 C00H C00S 179.4(2) . . . . ?
C00P S001 C00H C00Y -0.67(19) . . . . ?
C00P C00W C00Y C00H 1.6(3) . . . . ?
C00P C00W C00Y C012 -176.64(18) . . . . ?
C00P C016 C01K S004 -3.3(3) . . . . ?
C00P C016 C01K C00X 179.1(2) . . . . ?
C00Q C018 C01I C011 178.8(3) . . . . ?
C00Q C01A C01D C013 1.0(3) . . . . ?
C00Q C01A C01D C01N -173.7(3) . . . . ?
C00Q C01A C01J C01T 174.2(3) . . . . ?
C00R C00Q C018 C013 176.8(2) . . . . ?
C00R C00Q C018 C01I -1.0(5) . . . . ?
C00R C00Q C01A C01D -177.8(2) . . . . ?
C00R C00Q C01A C01J 3.1(5) . . . . ?
C00S C00H C00Y C00W 179.5(2) . . . . ?
C00S C00H C00Y C012 -2.2(3) . . . . ?
C00S C00L C00O O00B -5.3(4) . . . . ?
C00S C00L C00O C00I 175.7(2) . . . . ?
C00S C00L C015 C00Z -175.3(2) . . . . ?
C00S C00L C015 C010 6.9(4) . . . . ?
C00T C01C C01H S003 -4.2(5) . . . . ?
C00T C01C C01H C00J 176.4(3) . . . . ?
C00U N00D C00J C00E 173.8(3) . . . . ?
C00U N00D C00J C01H 0.9(3) . . . . ?
C00U N00D C01B C01Q 42.0(3) . . . . ?
C00U C00K C00X C01E -7.8(4) . . . . ?
C00U C00K C00X C01K -179.9(2) . . . . ?
C00U C01C C01H S003 -178.7(3) . . . . ?
C00U C01C C01H C00J 1.8(3) . . . . ?
N00V S005 N00M C00T -2.8(2) . . . . ?
C00W S004 C01K C00X 179.5(3) . . . . ?
C00W S004 C01K C016 3.0(2) . . . . ?
C00W C00P C016 N00C 179.8(3) . . . . ?
C00W C00P C016 C01K 1.7(3) . . . . ?
C00W C00Y C012 C022 -90.7(3) . . . . ?
C00X C00K C00U N00D -177.1(2) . . . . ?
C00X C00K C00U C01C 7.2(4) . . . . ?
C00Y C00H C00S C00L 179.1(3) . . . . ?
C00Y C012 C022 C02A 167.75(15) . . . . ?
C00Z C00I C00O O00B 179.3(3) . . . . ?
C00Z C00I C00O C00L -1.7(3) . . . . ?
C00Z C00I C014 C01U 3.8(4) . . . . ?
C011 S002 C00E C00J -177.9(3) . . . . ?
C011 S002 C00E C00N -0.26(16) . . . . ?
C011 C017 C01O C02D 95.26(18) . . . . ?
C012 C022 C02A C024 -55.32(10) . . . . ?
C013 C018 C01I C011 1.4(5) . . . . ?
C013 C01D C01N C01P -178.1(3) . . . . ?
C014 C00I C00O O00B 1.6(5) . . . . ?
C014 C00I C00O C00L -179.4(3) . . . . ?
C014 C00I C00Z C015 178.7(3) . . . . ?
C014 C00I C00Z C01R -1.9(4) . . . . ?
C015 C00L C00O O00B -179.2(2) . . . . ?
C015 C00L C00O C00I 1.8(3) . . . . ?
C015 C00L C00S C00H -179.9(3) . . . . ?
C015 C00Z C01R C01L 179.8(3) . . . . ?
C016 N00C C00K C00U -179.1(3) . . . . ?
C016 N00C C00K C00X -2.8(3) . . . . ?
C016 N00C C019 C01V -103.6(2) . . . . ?
C016 C00P C00W S004 0.6(3) . . . . ?
C016 C00P C00W C00Y 175.1(2) . . . . ?
C017 C011 C01I C018 177.4(3) . . . . ?
C017 C01O C02D C58 170.82(5) . . . . ?
C018 C00Q C00R C00F 9.3(4) . . . . ?
C018 C00Q C00R C01X -175.3(3) . . . . ?
C018 C00Q C01A C01D -0.4(3) . . . . ?
C018 C00Q C01A C01J -179.5(3) . . . . ?
C018 C013 C01D C01A -1.2(3) . . . . ?
C018 C013 C01D C01N 173.2(3) . . . . ?
C019 N00C C00K C00U 13.1(5) . . . . ?
C019 N00C C00K C00X -170.6(2) . . . . ?
C019 N00C C016 C00P -7.2(4) . . . . ?
C019 N00C C016 C01K 170.9(2) . . . . ?
C019 C01V C01Y C025 -177.54(14) . . . . ?
C019 C01V C027 C021 -64.23(13) . . . . ?
C01A C00Q C00R C00F -174.0(2) . . . . ?
C01A C00Q C00R C01X 1.4(4) . . . . ?
C01A C00Q C018 C013 -0.3(3) . . . . ?
C01A C00Q C018 C01I -178.1(3) . . . . ?
C01A C01D C01N C01P -4.4(4) . . . . ?
C01A C01J C01T C01P 3.3(5) . . . . ?
C01A C01J C01T Cl6 173.4(2) . . . . ?
C01A C01J C01T F6A -175.2(3) . . . . ?
C01B N00D C00J C00E -38.7(4) . . . . ?
C01B N00D C00J C01H 148.4(2) . . . . ?
C01B N00D C00U C00K 41.1(4) . . . . ?
C01B N00D C00U C01C -142.9(2) . . . . ?
C01B C01Q C01W C028 71.77(10) . . . . ?
C01B C01Q C01Z C020 179.42(16) . . . . ?
C01C C00T C01E N00V -174.7(2) . . . . ?
C01C C00T C01E C00X 6.6(4) . . . . ?
C01D C013 C018 C00Q 0.9(3) . . . . ?
C01D C013 C018 C01I 178.7(2) . . . . ?
C01D C01A C01J C01T -4.8(4) . . . . ?
C01D C01N C01P Cl 177.4(2) . . . . ?
C01D C01N C01P C01T 2.5(5) . . . . ?
C01D C01N C01P F1 -173.3(3) . . . . ?
C01E C00T C01C C00U -7.0(4) . . . . ?
C01E C00T C01C C01H 179.2(3) . . . . ?
C01E C00X C01K S004 9.9(5) . . . . ?
C01E C00X C01K C016 -173.4(3) . . . . ?
C01G C010 C015 C00L -178.5(3) . . . . ?
C01G C010 C015 C00Z 4.0(4) . . . . ?
C01H S003 C00N C00E 0.46(14) . . . . ?
C01H S003 C00N C017 -175.55(13) . . . . ?
C01I C011 C017 C00N -177.95(18) . . . . ?
C01I C011 C017 C01O -1.7(3) . . . . ?
C01J C01A C01D C013 -179.7(2) . . . . ?
C01J C01A C01D C01N 5.6(4) . . . . ?
C01K S004 C00W C00P -1.9(2) . . . . ?
C01K S004 C00W C00Y -174.8(3) . . . . ?
C01K C00X C01E C00T 170.7(3) . . . . ?
C01K C00X C01E N00V -7.8(5) . . . . ?
C01N C01P C01T C01J -2.1(5) . . . . ?
C01N C01P C01T Cl6 -172.4(3) . . . . ?
C01N C01P C01T F6A 176.5(3) . . . . ?
C01O C02D C58 C59 -58.45(9) . . . . ?
C01Q C01W C028 C02G -158.13(7) . . . . ?
C01Q C01Z C020 C026 -168.78(14) . . . . ?
C01R C00Z C015 C00L -179.1(3) . . . . ?
C01R C00Z C015 C010 -1.1(5) . . . . ?
C01R C01L C01U F 178.9(3) . . . . ?
C01R C01L C01U C014 3.1(5) . . . . ?
C01R C01L C01U Cl1 174.3(3) . . . . ?
C01U C01L C01R C00Z -1.4(5) . . . . ?
C01V C01Y C025 C02C 168.87(8) . . . . ?
C01W C01Q C01Z C020 -55.3(2) . . . . ?
C01W C028 C02G C29 151.69(5) . . . . ?
C01Y C01V C027 C021 60.56(9) . . . . ?
C01Y C025 C02C C02J 170.85(8) . . . . ?
C01Z C01Q C01W C028 -53.71(15) . . . . ?
C01Z C020 C026 C20 172.55(12) . . . . ?
C020 C026 C20 C49 -177.59(5) . . . . ?
C021 C02B C02E C37 -169.91(6) . . . . ?
C024 C029 C21 C23 -172.75(8) . . . . ?
C026 C20 C49 C83 53.05(7) . . . . ?
C027 C01V C01Y C025 56.71(11) . . . . ?
C027 C021 C02B C02E -174.22(7) . . . . ?
C029 C024 C02A C022 -178.98(4) . . . . ?
C029 C21 C23 C68 28.33(18) . . . . ?
C02A C024 C029 C21 168.80(5) . . . . ?
C02B C021 C027 C01V 164.27(7) . . . . ?
C02B C02E C37 C30 179.37(6) . . . . ?
C02D C58 C59 C89 -170.86(17) . . . . ?
C21 C23 C68 C19 156.5(3) . . . . ?
C23 C68 C19 C13 -177.2(5) . . . . ?
C58 C59 C89 C17 -136.28(17) . . . . ?
C68 C19 C13 C97 -60.5(7) . . . . ?
C1 C010 C015 C00L 0.7(4) . . . . ?
C1 C010 C015 C00Z -176.7(2) . . . . ?
C59 C89 C17 C3 172.26(8) . . . . ?
C89 C17 C3 C0AA -102.04(8) . . . . ?
C17 C3 C0AA C16 151.52(9) . . . . ?
C3 C0AA C16 C94 -98.12(13) . . . . ?
C0AA C16 C94 C1AA 138.51(13) . . . . ?
F1 C01P C01T C01J 173.4(3) . . . . ?
F1 C01P C01T Cl6 3.1(4) . . . . ?
Cl0 C01L C01R C00Z 172.5(3) . . . . ?
Cl0 C01L C01U F 4.9(4) . . . . ?
Cl0 C01L C01U C014 -170.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.297 0.250 664.4 154.5 ?
2 0.000 0.703 0.750 664.4 154.4 ?
3 0.500 0.203 0.750 664.4 154.4 ?
4 0.500 0.797 0.250 664.4 154.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.258
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# 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_tx5056
_database_code_depnum_ccdc_archive 'CCDC 2062922'
loop_
_audit_author_name
_audit_author_address
'Lai Wang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H102 Br2 F2 N8 O2 S5'
_chemical_formula_sum            'C90 H102 Br2 F2 N8 O2 S5'
_chemical_formula_weight         1685.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOClBrS
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.7059(7)
_cell_length_b                   23.0515(7)
_cell_length_c                   31.3331(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.898(3)
_cell_angle_gamma                90
_cell_volume                     18355.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13435
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      71.5770
_cell_measurement_theta_min      2.5650
_shelx_estimated_absorpt_T_max   0.510
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            63311
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.380
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  59.00   0.50    0.80    --   46.95 -72.00  14.00  154
  2  ω     67.00  93.00   0.50    5.00    --  103.25 -72.00  14.00   52
  3  ω     38.00  70.00   0.50    5.00    --  103.25 -61.00 -60.00   64
  4  ω     45.00  75.00   0.50    5.00    --  103.25 -61.00 -90.00   60
  5  ω     32.00  63.00   0.50    5.00    --  103.25 -72.00  14.00   62
  6  ω     31.00  57.00   0.50    5.00    --  103.25 -61.00  60.00   52
  7  ω     41.00  75.00   0.50    5.00    --  103.25 -61.00 150.00   68
  8  ω     98.00 138.00   0.50    5.00    --  103.25  45.00  60.00   80
  9  ω    113.00 154.00   0.50    5.00    --  103.25  45.00  90.00   82
 10  ω    135.00 161.00   0.50    5.00    --  103.25  72.00 144.00   52
 11  ω     45.00  95.00   0.50    0.80    --   46.95  72.00 144.00  100
 12  ω    -63.00  25.00   0.50    0.80    --  -46.95  72.00 144.00  176
 13  ω     55.00 104.00   0.50    5.00    --  103.25 -94.00-180.00   98
 14  ω     31.00  62.00   0.50    5.00    --  103.25 -61.00-180.00   62
 15  ω    -76.00 -50.00   0.50    0.80    --  -46.95 -72.00  14.00   52
 16  ω   -108.00 -75.00   0.50    0.80    --  -46.95-125.00 150.00   66
 17  ω   -168.00 -91.00   0.50    5.00    --  -99.00 -72.00  14.00  154
 18  ω   -166.00 -89.00   0.50    5.00    --  -99.00 -45.00 -90.00  154
 19  ω   -101.00 -74.00   0.50    0.80    --  -46.95-125.00-180.00   54
 20  ω    -53.00 -26.00   0.50    5.00    --  -99.00  61.00  60.00   54
 21  ω    -65.00 -29.00   0.50    5.00    --  -99.00  61.00 120.00   72
 22  ω    -85.00 -37.00   0.50    5.00    --  -99.00  72.00 144.00   96
 23  ω   -102.00 -27.00   0.50    5.00    --  -99.00  77.00 -30.00  150
 24  ω    -65.00 -35.00   0.50    5.00    --  -99.00  61.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264739000
_diffrn_orient_matrix_UB_12      0.0099202000
_diffrn_orient_matrix_UB_13      -0.0505634000
_diffrn_orient_matrix_UB_21      0.0360913000
_diffrn_orient_matrix_UB_22      0.0526801000
_diffrn_orient_matrix_UB_23      0.0015054000
_diffrn_orient_matrix_UB_31      0.0409316000
_diffrn_orient_matrix_UB_32      -0.0398776000
_diffrn_orient_matrix_UB_33      -0.0104797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8292
_reflns_number_total             18003
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         18003
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_gt           0.1623
_refine_ls_restrained_S_all      2.516
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4128
_refine_ls_wR_factor_ref         0.4474
_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. Restrained distances
 C01A-C00O
 1.54 with sigma of 0.001
 C00O-C01Q
 1.54 with sigma of 0.001
 C01Q-C02C
 1.54 with sigma of 0.001
 C02C-C02A
 1.54 with sigma of 0.001
 C02A-C21
 1.54 with sigma of 0.001
 C00O-C01Y
 1.54 with sigma of 0.001
 C01Y-C021
 1.54 with sigma of 0.001
 C021-C16
 1.54 with sigma of 0.001
 C16-C13
 1.54 with sigma of 0.001
 C13-C0AA
 1.54 with sigma of 0.001
 C0AA-C6
 1.54 with sigma of 0.001
 C01D-C00S
 1.54 with sigma of 0.001
 C024-C01D
 1.54 with sigma of 0.001
 C028-C024
 1.54 with sigma of 0.001
 C028-C14
 1.54 with sigma of 0.001
 C14-C33
 1.54 with sigma of 0.001
 C01D-C01Z
 1.54 with sigma of 0.001
 C01Z-C025
 1.54 with sigma of 0.001
 C025-C027
 1.54 with sigma of 0.001
 C027-C25
 1.54 with sigma of 0.001
 C25-C31
 1.54 with sigma of 0.001
 C01X-C029
 1.54 with sigma of 0.001
 C029-C26
 1.54 with sigma of 0.001
 C26-C58
 1.54 with sigma of 0.001
 C58-C40
 1.54 with sigma of 0.001
 C40-C10
 1.54 with sigma of 0.001
 C10-C11
 1.54 with sigma of 0.001
 C01C-C022
 1.54 with sigma of 0.001
 C022-C023
 1.54 with sigma of 0.001
 C023-C026
 1.54 with sigma of 0.001
 C026-C02D
 1.54 with sigma of 0.001
 C02D-C27
 1.54 with sigma of 0.001
 C27-C18
 1.54 with sigma of 0.001
 C46-C34
 1.54 with sigma of 0.001
 C34-C23
 1.54 with sigma of 0.001
 C5-C23
 1.54 with sigma of 0.001
 C34-C5
 2.8 with sigma of 0.02
 C11-C70
 1.54 with sigma of 0.001
 C70-C3
 1.54 with sigma of 0.001
 C3-C11
 2.8 with sigma of 0.02
 C1AA-C3
 1.54 with sigma of 0.001
 C2-C1AA
 1.54 with sigma of 0.001
 C3-C3_$1
 3.8 with sigma of 0.02
 C027-C31
 2.8 with sigma of 0.02
 C11-C40
 2.8 with sigma of 0.02
 C58-C01X
 3.2 with sigma of 0.02
 C70_$1-C70
 3.8 with sigma of 0.02
 C3_$1-C11
 3.8 with sigma of 0.02
 C3-C11_$1
 3.8 with sigma of 0.02
 C25_$2-C10
 3.8 with sigma of 0.02
 C46-C58_$3
 3.8 with sigma of 0.02
 C33_$4-C6
 3.8 with sigma of 0.02
 C10-C70
 2.8 with sigma of 0.02
 C22-C31
 1.54 with sigma of 0.001
 C22-C25
 2.5 with sigma of 0.02
 C027-C22
 2.9 with sigma of 0.02
 C01P-Br3
 1.8 with sigma of 0.01
 C46-C23
 2.5 with sigma of 0.01
 C40_$3-C46
 3.5 with sigma of 0.001
 C22-C00S_$4
 3.3 with sigma of 0.01
 C46_$5-C40
 3.8 with sigma of 0.001
 C46-C40_$3
 3.8 with sigma of 0.001
 C01T-Br2A
 1.8 with sigma of 0.001
 Br00-C020 \\sim F-C020
 with sigma of 0.02
3. Rigid bond restraints
 C01X, C029, C26, C58, C10, C11, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01C, C022, C023, C026, C02D, C18, C27, C46, C23, C34, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00S, C01D, C01Z, C024, C025, C027, C028, C14, C25, C31, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00O, C01Q, C01Y, C02A, C02C, C21, C6, C0AA, C13, C021, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, C23, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C1AA, C3, C70, C11, C10, C40, C58, C26, C029, C01X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C22, C25, C025, C027, C01Z, C01D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01D, C01Z, C025, C027, C25, C31, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01X, C029, C26, C58, C40, C10, C11, C70, C3, C1AA, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01X, C029, C26, C58, C40, C01B, C10, C11, C70, C3, C1AA, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00F, S003, C00N, C01F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01B, C00F, C01F, C00N
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
C01C \\sim C022 \\sim C023 \\sim C026 \\sim C02D \\sim C18 \\sim C27 \\sim C46
\\sim C23 \\sim C34 \\sim C5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C01X \\sim C029 \\sim C26 \\sim C58 \\sim C10 \\sim C11 \\sim C40: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C00O \\sim C01Q \\sim C01Y \\sim C021 \\sim C02A \\sim C02C \\sim C13 \\sim C16
\\sim C21 \\sim C6 \\sim C0AA \\sim C01A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C00S \\sim C01D \\sim C01Z \\sim C024 \\sim C025 \\sim C027 \\sim C028 \\sim
C14 \\sim C25 \\sim C31 \\sim C33: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C46 \\sim C23 \\sim C34 \\sim C5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C2 \\sim C1AA \\sim C3 \\sim C70 \\sim C11 \\sim C10 \\sim C40 \\sim C58 \\sim
C26 \\sim C029 \\sim C01X: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22 \\sim C31: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C01D \\sim C01Z \\sim C025 \\sim C027 \\sim C25 \\sim C31 \\sim C22: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C01X \\sim C029 \\sim C26 \\sim C58 \\sim C40 \\sim C10 \\sim C11 \\sim C70
\\sim C3 \\sim C1AA \\sim C2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C2 \\sim C1AA \\sim C3 \\sim C11 \\sim C70 \\sim C10 \\sim C40 \\sim C58 \\sim
C26 \\sim C01X \\sim C029 \\sim C01B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C00F \\sim S003 \\sim C00N \\sim C01F: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
C00F \\sim C01B \\sim C01F \\sim C00N: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
5. Others
 Fixed Sof: Br00(0.75) Br1(0.75) F009(0.75) F2(0.75) Br3(0.25) F(0.25)
 F23(0.25) Br2A(0.25)
6.a Ternary CH refined with riding coordinates:
 C00O(H00O), C01D(H01E)
6.b Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C01A(H01A,H01B), C01C(H01C,H01D), C01Q(H01F,H01G), C01X(H01H,
 H01I), C01Y(H01J,H01L), C01Z(H01M,H01O), C021(H02A,H02B), C022(H02C,H02D),
 C023(H02E,H02F), C024(H02G,H02H), C025(H02I,H02J), C026(H02K,H02L), C027(H02M,
 H02N), C028(H02O,H02P), C029(H02Q,H02R), C02A(H02S,H02T), C02C(H02U,H02V),
 C02D(H02W,H02X), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,
 H18B), C25(H25A,H25B), C27(H27A,H27B), C31(H31A,H31B), C46(H46A,H46B),
 C23(H23A,H23B), C26(H26A,H26B), C58(H58A,H58B), C10(H10A,H10B), C11(H11A,H11B),
  C0AA(H0AA,H0AB), C40(H40A,H40B), C34(H34A,H34B), C70(H70A,H70B), C3(H3A,H3B),
 C1AA(H1AA,H1AB)
6.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00U(H00U), C018(H018), C01K(H01K), C01N(H01N), C01W(H01W)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C2(H2A,H2B,H2C), C22(H22A,H22B,H22C)
;
_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
Br00 Br 0.06037(2) 1.04489(2) 0.22598(2) 0.1958(2) Uani 0.75 1 d D . P A 1
Br1 Br 0.62321(2) 0.81019(3) 0.64838(2) 0.2101(3) Uani 0.75 1 d . . P B 1
S003 S 0.41477(2) 0.54511(3) 0.50962(2) 0.14829(11) Uani 1 1 d . U . . .
S004 S 0.09644(2) 0.68451(3) 0.26157(2) 0.1381(2) Uani 1 1 d . . . . .
S005 S 0.35167(3) 0.38555(3) 0.45312(2) 0.1536(3) Uani 1 1 d . . . . .
S006 S 0.07853(2) 0.50409(3) 0.24497(2) 0.1543(3) Uani 1 1 d . . . . .
S008 S 0.18992(4) 0.32403(4) 0.31926(4) 0.2228(4) Uani 1 1 d . . . . .
F009 F -0.04256(11) 1.02490(11) 0.15505(8) 0.2102(12) Uani 0.75 1 d . . P C 1
O00A O 0.08402(6) 0.79929(8) 0.24902(5) 0.1552(7) Uani 1 1 d . . . . .
O00B O 0.48004(6) 0.62718(8) 0.55627(5) 0.1564(7) Uani 1 1 d . . . . .
N00C N 0.18774(6) 0.58117(8) 0.33647(6) 0.1410(7) Uani 1 1 d . . . . .
N00D N 0.28812(7) 0.53453(8) 0.42112(6) 0.1336(7) Uani 1 1 d . . . . .
C00F C 0.45873(9) 0.49004(12) 0.53592(8) 0.15318(6) Uani 1 1 d . U . . .
C00G C 0.03921(7) 0.67019(11) 0.21581(7) 0.1339(8) Uani 1 1 d . . . . .
C00H C 0.03027(7) 0.61011(11) 0.20851(7) 0.1329(8) Uani 1 1 d . . . . .
C00I C 0.60270(8) 0.60650(14) 0.63676(8) 0.1587(11) Uani 1 1 d . . . . .
C00J C 0.06779(8) 0.57888(11) 0.23796(7) 0.1300(8) Uani 1 1 d . . . . .
C00K C 0.50950(8) 0.49877(12) 0.56853(7) 0.1432(9) Uani 1 1 d . . . . .
H00K H 0.5271 0.4642 0.5787 0.172 Uiso 1 1 calc R U . . .
C00L C -0.09831(9) 0.73415(12) 0.12103(8) 0.1587(10) Uani 1 1 d . . . . .
N00M N -0.11378(8) 0.68617(11) 0.11175(8) 0.2262(10) Uani 1 1 d . . . . .
C00N C 0.37243(9) 0.49450(12) 0.47971(8) 0.15132(7) Uani 1 1 d . U . . .
C00O C 0.25695(2) 0.65322(2) 0.33846(2) 0.1948(3) Uani 1 1 d D U . . .
H00O H 0.2855 0.6272 0.3548 0.234 Uiso 1 1 calc R U . . .
C00P C 0.56371(9) 0.64233(12) 0.61093(8) 0.1490(10) Uani 1 1 d . . . . .
C00Q C 0.58802(9) 0.54337(14) 0.62417(8) 0.1569(11) Uani 1 1 d . . . . .
C00R C 0.25073(8) 0.50590(10) 0.38769(8) 0.1382(9) Uani 1 1 d . . . . .
C00S C 0.28130(2) 0.58748(11) 0.44461(2) 0.1879(3) Uani 1 1 d D U . . .
H00A H 0.2810 0.6206 0.4254 0.225 Uiso 1 1 calc R U . . .
H00B H 0.3113 0.5917 0.4714 0.225 Uiso 1 1 calc R U . . .
C00T C 0.32431(8) 0.49410(10) 0.44278(7) 0.1332(8) Uani 1 1 d . . . . .
C00U C 0.00482(8) 0.71362(11) 0.19109(7) 0.1372(9) Uani 1 1 d . . . . .
H00U H -0.0233 0.6981 0.1686 0.165 Uiso 1 1 calc R U . . .
C00V C 0.52117(9) 0.60637(14) 0.58041(8) 0.1535(11) Uani 1 1 d . . . . .
C00W C 0.10702(8) 0.61186(11) 0.26846(8) 0.1424(9) Uani 1 1 d . . . . .
C00X C 0.53632(8) 0.54485(11) 0.58706(8) 0.1436(9) Uani 1 1 d . . . . .
N00Y N 0.15771(10) 0.38137(10) 0.30036(9) 0.2015(11) Uani 1 1 d . . . . .
C00Z C 0.30891(9) 0.44114(11) 0.42619(7) 0.1366(9) Uani 1 1 d . . . . .
C010 C 0.20553(8) 0.52727(11) 0.35106(8) 0.1393(9) Uani 1 1 d . . . . .
C011 C 0.02557(9) 0.87361(11) 0.20750(8) 0.1397(9) Uani 1 1 d . . . . .
C012 C 0.00293(8) 0.77372(10) 0.19235(7) 0.1345(8) Uani 1 1 d . . . . .
C013 C -0.08136(9) 0.79295(13) 0.13030(8) 0.1542(10) Uani 1 1 d . . . . .
C014 C 0.04346(9) 0.81287(12) 0.22013(8) 0.1396(9) Uani 1 1 d . . . . .
C015 C 0.14363(8) 0.57264(11) 0.29953(8) 0.1511(9) Uani 1 1 d . . . . .
C016 C 0.13331(9) 0.51791(11) 0.29023(8) 0.1484(9) Uani 1 1 d . . . . .
N017 N 0.23867(10) 0.34893(11) 0.35883(10) 0.2102(12) Uani 1 1 d . . . . .
C018 C 0.56574(10) 0.70032(15) 0.61269(9) 0.1660(12) Uani 1 1 d . . . . .
H018 H 0.5388 0.7226 0.5941 0.199 Uiso 1 1 calc R U . . .
C019 C 0.17392(8) 0.48565(11) 0.32261(8) 0.1472(9) Uani 1 1 d . . . . .
C01A C 0.20678(2) 0.63757(5) 0.35034(2) 0.1633(10) Uani 1 1 d D U . . .
H01A H 0.2141 0.6406 0.3826 0.196 Uiso 1 1 calc R U . . .
H01B H 0.1795 0.6655 0.3364 0.196 Uiso 1 1 calc R U . . .
C01B C 0.44165(9) 0.43527(13) 0.51938(9) 0.15782(4) Uani 1 1 d . U . . .
C01C C -0.01687(3) 0.58444(11) 0.17314(2) 0.1628(6) Uani 1 1 d D U . . .
H01C H -0.0476 0.6081 0.1709 0.195 Uiso 1 1 calc R U . . .
H01D H -0.0236 0.5458 0.1824 0.195 Uiso 1 1 calc R U . . .
C01D C 0.23062(2) 0.58845(2) 0.45827(2) 0.26912(13) Uani 1 1 d D U . . .
H01E H 0.2003 0.5870 0.4310 0.323 Uiso 1 1 calc R U . . .
C01E C -0.02321(10) 0.87021(13) 0.17215(8) 0.1536(11) Uani 1 1 d . . . . .
C01F C 0.39204(9) 0.43882(12) 0.48760(8) 0.15440(4) Uani 1 1 d . U . . .
C01G C -0.03763(9) 0.80891(11) 0.16117(8) 0.1405(9) Uani 1 1 d . . . . .
C01H C 0.26271(10) 0.44882(11) 0.39077(9) 0.1547(10) Uani 1 1 d . . . . .
C01I C 0.61800(9) 0.49542(14) 0.63980(8) 0.1723(11) Uani 1 1 d . . . . .
N01J N 0.70607(9) 0.50659(14) 0.70708(9) 0.2068(12) Uani 1 1 d . . . . .
C01K C 0.04763(11) 0.92414(13) 0.22326(10) 0.1685(12) Uani 1 1 d . . . . .
H01K H 0.0789 0.9235 0.2469 0.202 Uiso 1 1 calc R U . . .
C01L C 0.18573(10) 0.42643(13) 0.32542(9) 0.1644(11) Uani 1 1 d . . . . .
C01N C 0.64659(10) 0.63195(15) 0.66801(9) 0.1697(13) Uani 1 1 d . . . . .
H01N H 0.6732 0.6091 0.6864 0.204 Uiso 1 1 calc R U . . .
C01O C 0.66880(10) 0.50299(16) 0.67736(10) 0.1908(14) Uani 1 1 d . . . . .
C01P C -0.02000(13) 0.97431(10) 0.17426(9) 0.1690(13) Uani 1 1 d D . . . .
C01Q C 0.24678(2) 0.64503(5) 0.28773(2) 0.1957(3) Uani 1 1 d D U . . .
H01F H 0.2179 0.6698 0.2714 0.235 Uiso 1 1 calc R U . . .
H01G H 0.2367 0.6051 0.2796 0.235 Uiso 1 1 calc R U . . .
N01R N -0.14884(11) 0.86184(14) 0.07688(10) 0.2343(13) Uani 1 1 d . . . . .
C01S C 0.23039(10) 0.40575(12) 0.35959(10) 0.1684(11) Uani 1 1 d . . . . .
C01T C 0.64918(2) 0.68840(3) 0.67060(2) 0.1729(13) Uani 1 1 d D . . . .
C01U C 0.61144(12) 0.72768(16) 0.64469(11) 0.1813(14) Uani 1 1 d . . . . .
C01V C -0.11853(12) 0.83262(14) 0.10168(11) 0.1925(13) Uani 1 1 d . . . . .
C01W C -0.04561(11) 0.92387(13) 0.15641(9) 0.1705(12) Uani 1 1 d . . . . .
H01W H -0.0778 0.9255 0.1339 0.205 Uiso 1 1 calc R U . . .
C01X C 0.46970(2) 0.37962(3) 0.53382(2) 0.17471(12) Uani 1 1 d D U . . .
H01H H 0.5073 0.3865 0.5428 0.210 Uiso 1 1 calc R U . . .
H01I H 0.4611 0.3530 0.5086 0.210 Uiso 1 1 calc R U . . .
C01Y C 0.27318(2) 0.71631(2) 0.35209(3) 0.2538(5) Uani 1 1 d D U . . .
H01J H 0.2787 0.7199 0.3840 0.305 Uiso 1 1 calc R U . . .
H01L H 0.3068 0.7232 0.3472 0.305 Uiso 1 1 calc R U . . .
C01Z C 0.22719(2) 0.64456(2) 0.48390(2) 0.27007(11) Uani 1 1 d D U . . .
H01M H 0.2286 0.6773 0.4649 0.324 Uiso 1 1 calc R U . . .
H01O H 0.2580 0.6467 0.5102 0.324 Uiso 1 1 calc R U . . .
C020 C 0.02789(12) 0.97522(13) 0.20740(9) 0.1647(12) Uani 1 1 d D . . . .
C021 C 0.23526(2) 0.76486(2) 0.32824(2) 0.2471(7) Uani 1 1 d D U . . .
H02A H 0.1998 0.7538 0.3270 0.296 Uiso 1 1 calc R U . . .
H02B H 0.2362 0.7678 0.2976 0.296 Uiso 1 1 calc R U . . .
C022 C -0.00850(2) 0.58078(2) 0.12675(2) 0.2609(3) Uani 1 1 d D U . . .
H02C H 0.0246 0.5620 0.1288 0.313 Uiso 1 1 calc R U . . .
H02D H -0.0088 0.6191 0.1139 0.313 Uiso 1 1 calc R U . . .
C023 C -0.05534(2) 0.54434(2) 0.09854(2) 0.2795(3) Uani 1 1 d D U . . .
H02E H -0.0512 0.5396 0.0691 0.335 Uiso 1 1 calc R U . . .
H02F H -0.0869 0.5673 0.0946 0.335 Uiso 1 1 calc R U . . .
C024 C 0.23016(2) 0.53347(2) 0.48606(2) 0.2356(2) Uani 1 1 d D U . . .
H02G H 0.1958 0.5315 0.4906 0.283 Uiso 1 1 calc R U . . .
H02H H 0.2324 0.5005 0.4675 0.283 Uiso 1 1 calc R U . . .
C025 C 0.17787(2) 0.65102(2) 0.49914(2) 0.27112(11) Uani 1 1 d D U . . .
H02I H 0.1812 0.6270 0.5253 0.325 Uiso 1 1 calc R U . . .
H02J H 0.1469 0.6386 0.4754 0.325 Uiso 1 1 calc R U . . .
C026 C -0.06589(2) 0.48374(2) 0.11464(2) 0.2729(5) Uani 1 1 d D U . . .
H02K H -0.0344 0.4603 0.1198 0.327 Uiso 1 1 calc R U . . .
H02L H -0.0732 0.4876 0.1430 0.327 Uiso 1 1 calc R U . . .
C027 C 0.17226(2) 0.71517(2) 0.51065(2) 0.27258(11) Uani 1 1 d D U . . .
H02M H 0.2042 0.7294 0.5323 0.327 Uiso 1 1 calc R U . . .
H02N H 0.1640 0.7393 0.4840 0.327 Uiso 1 1 calc R U . . .
C028 C 0.27136(3) 0.52382(2) 0.53219(2) 0.2515(4) Uani 1 1 d D U . . .
H02O H 0.2628 0.5504 0.5529 0.302 Uiso 1 1 calc R U . . .
H02P H 0.3050 0.5362 0.5295 0.302 Uiso 1 1 calc R U . . .
C029 C 0.45536(2) 0.35139(2) 0.57306(2) 0.19435(12) Uani 1 1 d D U . . .
H02Q H 0.4174 0.3513 0.5662 0.233 Uiso 1 1 calc R U . . .
H02R H 0.4699 0.3746 0.5998 0.233 Uiso 1 1 calc R U . . .
C02A C 0.29282(2) 0.64634(4) 0.22556(2) 0.2741(10) Uani 1 1 d D U . . .
H02S H 0.2631 0.6670 0.2057 0.329 Uiso 1 1 calc R U . . .
H02T H 0.2864 0.6052 0.2203 0.329 Uiso 1 1 calc R U . . .
C02C C 0.29622(2) 0.66001(4) 0.27448(2) 0.2337(8) Uani 1 1 d D U . . .
H02U H 0.3035 0.7011 0.2797 0.280 Uiso 1 1 calc R U . . .
H02V H 0.3258 0.6389 0.2941 0.280 Uiso 1 1 calc R U . . .
C02D C -0.11229(2) 0.45223(2) 0.08099(2) 0.3150(6) Uani 1 1 d D U . . .
H02W H -0.1449 0.4709 0.0810 0.378 Uiso 1 1 calc R U . . .
H02X H -0.1090 0.4562 0.0511 0.378 Uiso 1 1 calc R U . . .
C1 C 0.60854(9) 0.43747(13) 0.62436(10) 0.1784(11) Uani 1 1 d . . . . .
C13 C 0.20777(2) 0.86888(2) 0.32076(2) 0.3068(7) Uani 1 1 d D U . . .
H13A H 0.2097 0.8678 0.2904 0.368 Uiso 1 1 calc R U . . .
H13B H 0.1722 0.8589 0.3199 0.368 Uiso 1 1 calc R U . . .
C14 C 0.28030(2) 0.46392(2) 0.55506(2) 0.3285(3) Uani 1 1 d D U . . .
H14A H 0.2526 0.4577 0.5686 0.394 Uiso 1 1 calc R U . . .
H14B H 0.2759 0.4348 0.5318 0.394 Uiso 1 1 calc R U . . .
C16 C 0.24699(2) 0.82515(2) 0.35025(2) 0.2907(6) Uani 1 1 d D U . . .
H16A H 0.2433 0.8241 0.3801 0.349 Uiso 1 1 calc R U . . .
H16B H 0.2828 0.8366 0.3528 0.349 Uiso 1 1 calc R U . . .
C18 C -0.16363(2) 0.35272(3) 0.06373(3) 0.4291(3) Uani 1 1 d D U . . .
H18A H -0.1647 0.3149 0.0770 0.515 Uiso 1 1 calc R U . . .
H18B H -0.1959 0.3733 0.0620 0.515 Uiso 1 1 calc R U . . .
C21 C 0.34275(2) 0.66293(5) 0.21359(2) 0.3380(13) Uani 1 1 d D U . . .
H21A H 0.3705 0.6363 0.2277 0.507 Uiso 1 1 calc R U . . .
H21B H 0.3533 0.7016 0.2239 0.507 Uiso 1 1 calc R U . . .
H21C H 0.3356 0.6613 0.1817 0.507 Uiso 1 1 calc R U . . .
C25 C 0.12634(2) 0.71401(2) 0.53068(2) 0.27369(12) Uani 1 1 d D U . . .
H25A H 0.1415 0.6995 0.5610 0.328 Uiso 1 1 calc R U . . .
H25B H 0.1030 0.6837 0.5144 0.328 Uiso 1 1 calc R U . . .
C27 C -0.11529(2) 0.38733(2) 0.09156(3) 0.3613(3) Uani 1 1 d D U . . .
H27A H -0.1134 0.3840 0.1229 0.434 Uiso 1 1 calc R U . . .
H27B H -0.0842 0.3686 0.0882 0.434 Uiso 1 1 calc R U . . .
C31 C 0.08978(2) 0.76395(2) 0.53477(3) 0.27454(15) Uani 1 1 d D U . . .
H31A H 0.0563 0.7621 0.5112 0.329 Uiso 1 1 calc R U . . .
H31B H 0.0835 0.7634 0.5637 0.329 Uiso 1 1 calc R U . . .
C33 C 0.33332(2) 0.45250(8) 0.59120(2) 0.3662(5) Uani 1 1 d D U . . .
H33A H 0.3615 0.4647 0.5803 0.549 Uiso 1 1 calc R U . . .
H33B H 0.3368 0.4118 0.5980 0.549 Uiso 1 1 calc R U . . .
H33C H 0.3347 0.4738 0.6179 0.549 Uiso 1 1 calc R U . . .
C46 C -0.15710(2) 0.34692(2) 0.01920(3) 0.4947(4) Uani 1 1 d D U . . .
H46A H -0.1211 0.3367 0.0217 0.594 Uiso 1 1 calc R U . . .
H46B H -0.1657 0.3831 0.0028 0.594 Uiso 1 1 calc R U . . .
N5 N 0.60265(9) 0.39399(12) 0.61309(9) 0.1983(11) Uani 1 1 d . . . . .
C23 C -0.18963(2) 0.29019(9) -0.05219(2) 0.5190(5) Uani 1 1 d D U . . .
H23A H -0.1693 0.2549 -0.0506 0.623 Uiso 1 1 calc R U . . .
H23B H -0.1673 0.3217 -0.0561 0.623 Uiso 1 1 calc R U . . .
C26 C 0.47581(4) 0.28877(2) 0.58269(2) 0.20219(13) Uani 1 1 d D U . . .
H26A H 0.4595 0.2713 0.6033 0.243 Uiso 1 1 calc R U . . .
H26B H 0.5134 0.2902 0.5978 0.243 Uiso 1 1 calc R U . . .
C58 C 0.46580(3) 0.24918(2) 0.54131(2) 0.21035(12) Uani 1 1 d D U . . .
H58A H 0.4278 0.2460 0.5292 0.252 Uiso 1 1 calc R U . . .
H58B H 0.4770 0.2715 0.5196 0.252 Uiso 1 1 calc R U . . .
C6 C 0.20701(14) 0.98554(2) 0.31223(2) 0.667(6) Uani 1 1 d D U . . .
H6A H 0.2041 0.9769 0.2816 1.001 Uiso 1 1 calc R U . . .
H6B H 0.2338 1.0143 0.3235 1.001 Uiso 1 1 calc R U . . .
H6C H 0.1740 1.0000 0.3139 1.001 Uiso 1 1 calc R U . . .
C10 C 0.48001(4) 0.17738(2) 0.48909(2) 0.22245(12) Uani 1 1 d D U . . .
H10A H 0.4450 0.1906 0.4724 0.267 Uiso 1 1 calc R U . . .
H10B H 0.5046 0.2030 0.4811 0.267 Uiso 1 1 calc R U . . .
C11 C 0.48693(2) 0.11663(2) 0.47122(2) 0.22725(13) Uani 1 1 d D U . . .
H11A H 0.4831 0.1219 0.4397 0.273 Uiso 1 1 calc R U . . .
H11B H 0.5235 0.1064 0.4855 0.273 Uiso 1 1 calc R U . . .
C0AA C 0.22179(8) 0.93001(2) 0.34066(2) 0.4310(17) Uani 1 1 d D U . . .
H0AA H 0.2597 0.9308 0.3543 0.517 Uiso 1 1 calc R U . . .
H0AB H 0.2065 0.9336 0.3649 0.517 Uiso 1 1 calc R U . . .
C40 C 0.48679(2) 0.18738(2) 0.53916(2) 0.21720(12) Uani 1 1 d D U . . .
H40A H 0.4667 0.1592 0.5501 0.261 Uiso 1 1 calc R U . . .
H40B H 0.5235 0.1845 0.5569 0.261 Uiso 1 1 calc R U . . .
C34 C -0.19494(2) 0.29849(2) -0.00500(2) 0.5152(4) Uani 1 1 d D U . . .
H34A H -0.2309 0.3089 -0.0073 0.618 Uiso 1 1 calc R U . . .
H34B H -0.1864 0.2626 0.0119 0.618 Uiso 1 1 calc R U . . .
C5 C -0.23495(2) 0.28643(19) -0.09657(2) 0.551(2) Uani 1 1 d D U . . .
H5A H -0.2667 0.3009 -0.0921 0.826 Uiso 1 1 calc R U . . .
H5B H -0.2400 0.2467 -0.1062 0.826 Uiso 1 1 calc R U . . .
H5C H -0.2265 0.3093 -0.1190 0.826 Uiso 1 1 calc R U . . .
C70 C 0.45518(2) 0.06169(2) 0.47378(3) 0.23117(13) Uani 1 1 d D U . . .
H70A H 0.4227 0.0794 0.4751 0.277 Uiso 1 1 calc R U . . .
H70B H 0.4729 0.0501 0.5045 0.277 Uiso 1 1 calc R U . . .
C3 C 0.43393(2) 0.00242(2) 0.45348(2) 0.23434(13) Uani 1 1 d D U . . .
H3A H 0.4320 -0.0223 0.4780 0.281 Uiso 1 1 calc R U . . .
H3B H 0.4601 -0.0144 0.4415 0.281 Uiso 1 1 calc R U . . .
C1AA C 0.38047(2) -0.00169(3) 0.41652(2) 0.23651(16) Uani 1 1 d D U . . .
H1AA H 0.3543 0.0069 0.4313 0.284 Uiso 1 1 calc R U . . .
H1AB H 0.3761 -0.0424 0.4084 0.284 Uiso 1 1 calc R U . . .
C2 C 0.36282(16) 0.03176(3) 0.37182(2) 0.2407(3) Uani 1 1 d D U . . .
H2A H 0.3735 0.0716 0.3770 0.361 Uiso 1 1 calc R U . . .
H2B H 0.3252 0.0297 0.3594 0.361 Uiso 1 1 calc R U . . .
H2C H 0.3788 0.0148 0.3512 0.361 Uiso 1 1 calc R U . . .
C22 C 0.12146(2) 0.81793(2) 0.52972(4) 0.2771(3) Uani 1 1 d D U . . .
H22A H 0.1382 0.8344 0.5587 0.416 Uiso 1 1 calc R U . . .
H22B H 0.0982 0.8460 0.5111 0.416 Uiso 1 1 calc R U . . .
H22C H 0.1478 0.8070 0.5161 0.416 Uiso 1 1 calc R U . . .
F2 F 0.69030(6) 0.72065(11) 0.70170(6) 0.1902(9) Uani 0.75 1 d . . P D 1
Br3 Br -0.04523(10) 1.04586(7) 0.15537(6) 0.2818(10) Uani 0.25 1 d D . P C 2
F F 0.03689(14) 1.05393(16) 0.21421(14) 0.1219(15) Uani 0.25 1 d D . P A 2
F23 F 0.60663(18) 0.7891(2) 0.63462(17) 0.1553(19) Uani 0.25 1 d . . P B 2
Br2A Br 0.70571(2) 0.72130(3) 0.71015(2) 0.1996(5) Uani 0.25 1 d D . P D 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
Br00 C020 1.833(3) . ?
Br1 C01U 1.925(4) . ?
S003 C00F 1.753(3) . ?
S003 C00N 1.693(3) . ?
S004 C00G 1.7760(18) . ?
S004 C00W 1.701(3) . ?
S005 C00Z 1.751(2) . ?
S005 C01F 1.767(3) . ?
S006 C00J 1.750(3) . ?
S006 C016 1.725(2) . ?
S008 N00Y 1.589(2) . ?
S008 N017 1.603(3) . ?
F009 C01P 1.365(3) . ?
O00A C014 1.220(2) . ?
O00B C00V 1.224(3) . ?
N00C C010 1.358(3) . ?
N00C C015 1.389(2) . ?
N00C C01A 1.415(2) . ?
N00D C00R 1.374(3) . ?
N00D C00S 1.466(3) . ?
N00D C00T 1.364(3) . ?
C00F C00K 1.439(3) . ?
C00F C01B 1.388(4) . ?
C00G C00H 1.412(3) . ?
C00G C00U 1.417(3) . ?
C00H C00J 1.344(3) . ?
C00H C01C 1.519(2) . ?
C00I C00P 1.380(3) . ?
C00I C00Q 1.527(4) . ?
C00I C01N 1.404(3) . ?
C00J C00W 1.405(3) . ?
C00K H00K 0.9300 . ?
C00K C00X 1.313(3) . ?
C00L N00M 1.185(4) . ?
C00L C013 1.430(4) . ?
C00N C00T 1.441(3) . ?
C00N C01F 1.380(4) . ?
C00O H00O 0.9800 . ?
C00O C01A 1.5395(5) . ?
C00O C01Q 1.5397(4) . ?
C00O C01Y 1.5399(4) . ?
C00P C00V 1.492(3) . ?
C00P C018 1.338(4) . ?
C00Q C00X 1.508(3) . ?
C00Q C01I 1.364(4) . ?
C00R C010 1.472(3) . ?
C00R C01H 1.351(3) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S C01D 1.5399(5) . ?
C00T C00Z 1.341(3) . ?
C00U H00U 0.9300 . ?
C00U C012 1.387(3) . ?
C00V C00X 1.472(4) . ?
C00W C015 1.462(3) . ?
N00Y C01L 1.376(4) . ?
C00Z C01H 1.394(3) . ?
C010 C019 1.402(3) . ?
C011 C014 1.493(4) . ?
C011 C01E 1.429(3) . ?
C011 C01K 1.330(4) . ?
C012 C014 1.471(3) . ?
C012 C01G 1.461(3) . ?
C013 C01G 1.319(3) . ?
C013 C01V 1.442(4) . ?
C015 C016 1.305(4) . ?
C016 C019 1.443(3) . ?
N017 C01S 1.330(4) . ?
C018 H018 0.9300 . ?
C018 C01U 1.463(4) . ?
C019 C01L 1.398(4) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
C01B C01F 1.394(3) . ?
C01B C01X 1.484(3) . ?
C01C H01C 0.9700 . ?
C01C H01D 0.9700 . ?
C01C C022 1.5395(5) . ?
C01D H01E 0.9800 . ?
C01D C01Z 1.5400(4) . ?
C01D C024 1.5400(5) . ?
C01E C01G 1.477(4) . ?
C01E C01W 1.396(4) . ?
C01H C01S 1.472(4) . ?
C01I C01O 1.508(3) . ?
C01I C1 1.417(4) . ?
N01J C01O 1.138(3) . ?
C01K H01K 0.9300 . ?
C01K C020 1.323(4) . ?
C01L C01S 1.418(3) . ?
C01N H01N 0.9300 . ?
C01N C01T 1.304(3) . ?
C01P C01W 1.378(4) . ?
C01P C020 1.378(4) . ?
C01P Br3 1.811(3) . ?
C01Q H01F 0.9700 . ?
C01Q H01G 0.9700 . ?
C01Q C02C 1.5401(5) . ?
N01R C01V 1.152(4) . ?
C01T C01U 1.411(3) . ?
C01T F2 1.4318(19) . ?
C01T Br2A 1.8000(6) . ?
C01U F23 1.447(6) . ?
C01W H01W 0.9300 . ?
C01X H01H 0.9700 . ?
C01X H01I 0.9700 . ?
C01X C029 1.5400(6) . ?
C01Y H01J 0.9700 . ?
C01Y H01L 0.9700 . ?
C01Y C021 1.5399(5) . ?
C01Z H01M 0.9700 . ?
C01Z H01O 0.9700 . ?
C01Z C025 1.5399(5) . ?
C020 F 1.834(5) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C16 1.5401(5) . ?
C022 H02C 0.9700 . ?
C022 H02D 0.9700 . ?
C022 C023 1.5403(5) . ?
C023 H02E 0.9700 . ?
C023 H02F 0.9700 . ?
C023 C026 1.5402(5) . ?
C024 H02G 0.9700 . ?
C024 H02H 0.9700 . ?
C024 C028 1.5401(5) . ?
C025 H02I 0.9700 . ?
C025 H02J 0.9700 . ?
C025 C027 1.5401(4) . ?
C026 H02K 0.9700 . ?
C026 H02L 0.9700 . ?
C026 C02D 1.5401(5) . ?
C027 H02M 0.9700 . ?
C027 H02N 0.9700 . ?
C027 C25 1.5400(5) . ?
C028 H02O 0.9700 . ?
C028 H02P 0.9700 . ?
C028 C14 1.5401(5) . ?
C029 H02Q 0.9700 . ?
C029 H02R 0.9700 . ?
C029 C26 1.5400(5) . ?
C02A H02S 0.9700 . ?
C02A H02T 0.9700 . ?
C02A C02C 1.5399(5) . ?
C02A C21 1.5401(6) . ?
C02C H02U 0.9700 . ?
C02C H02V 0.9700 . ?
C02D H02W 0.9700 . ?
C02D H02X 0.9700 . ?
C02D C27 1.5398(4) . ?
C1 N5 1.058(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C16 1.5403(5) . ?
C13 C0AA 1.5398(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C33 1.5399(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C27 1.5399(6) . ?
C18 C46 1.4647(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C31 1.5400(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C22 1.5399(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C34 1.5400(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C34 1.5401(5) . ?
C23 C5 1.5400(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C58 1.5403(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C40 1.5400(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C0AA 1.5400(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5403(5) . ?
C10 C40 1.5405(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C70 1.5396(5) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C3 1.5399(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C1AA 1.5403(5) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C2 1.5402(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C00N S003 C00F 89.89(12) . . ?
C00W S004 C00G 89.29(11) . . ?
C00Z S005 C01F 88.35(11) . . ?
C016 S006 C00J 89.20(11) . . ?
N00Y S008 N017 102.03(13) . . ?
C010 N00C C015 105.69(18) . . ?
C010 N00C C01A 132.98(14) . . ?
C015 N00C C01A 121.25(17) . . ?
C00R N00D C00S 127.57(16) . . ?
C00T N00D C00R 106.80(18) . . ?
C00T N00D C00S 119.84(15) . . ?
C00K C00F S003 125.5(2) . . ?
C01B C00F S003 112.80(16) . . ?
C01B C00F C00K 121.5(2) . . ?
C00H C00G S004 111.95(15) . . ?
C00H C00G C00U 123.76(17) . . ?
C00U C00G S004 124.21(18) . . ?
C00G C00H C01C 124.15(18) . . ?
C00J C00H C00G 111.18(18) . . ?
C00J C00H C01C 124.6(2) . . ?
C00P C00I C00Q 109.4(2) . . ?
C00P C00I C01N 118.5(3) . . ?
C01N C00I C00Q 132.2(2) . . ?
C00H C00J S006 132.28(17) . . ?
C00H C00J C00W 114.8(2) . . ?
C00W C00J S006 112.87(15) . . ?
C00F C00K H00K 113.0 . . ?
C00X C00K C00F 134.0(2) . . ?
C00X C00K H00K 113.0 . . ?
N00M C00L C013 177.3(2) . . ?
C00T C00N S003 136.7(2) . . ?
C01F C00N S003 112.93(16) . . ?
C01F C00N C00T 109.5(2) . . ?
C01A C00O H00O 109.0 . . ?
C01A C00O C01Q 109.29(3) . . ?
C01A C00O C01Y 110.24(6) . . ?
C01Q C00O H00O 109.0 . . ?
C01Q C00O C01Y 110.33(6) . . ?
C01Y C00O H00O 109.0 . . ?
C00I C00P C00V 109.4(2) . . ?
C018 C00P C00I 124.1(2) . . ?
C018 C00P C00V 126.5(2) . . ?
C00X C00Q C00I 106.2(2) . . ?
C01I C00Q C00I 127.1(2) . . ?
C01I C00Q C00X 126.3(3) . . ?
N00D C00R C010 131.6(2) . . ?
C01H C00R N00D 108.23(18) . . ?
C01H C00R C010 120.1(2) . . ?
N00D C00S H00A 108.7 . . ?
N00D C00S H00B 108.7 . . ?
N00D C00S C01D 114.04(14) . . ?
H00A C00S H00B 107.6 . . ?
C01D C00S H00A 108.7 . . ?
C01D C00S H00B 108.7 . . ?
N00D C00T C00N 135.7(2) . . ?
C00Z C00T N00D 110.08(17) . . ?
C00Z C00T C00N 114.1(2) . . ?
C00G C00U H00U 112.3 . . ?
C012 C00U C00G 135.49(19) . . ?
C012 C00U H00U 112.3 . . ?
O00B C00V C00P 122.7(3) . . ?
O00B C00V C00X 128.4(2) . . ?
C00X C00V C00P 108.82(19) . . ?
C00J C00W S004 112.74(16) . . ?
C00J C00W C015 108.9(2) . . ?
C015 C00W S004 138.12(17) . . ?
C00K C00X C00Q 124.7(2) . . ?
C00K C00X C00V 128.91(19) . . ?
C00V C00X C00Q 106.1(2) . . ?
C01L N00Y S008 106.15(18) . . ?
C00T C00Z S005 113.74(15) . . ?
C00T C00Z C01H 106.5(2) . . ?
C01H C00Z S005 139.7(2) . . ?
N00C C010 C00R 133.4(2) . . ?
N00C C010 C019 109.40(17) . . ?
C019 C010 C00R 117.1(2) . . ?
C01E C011 C014 107.2(2) . . ?
C01K C011 C014 130.8(2) . . ?
C01K C011 C01E 122.0(2) . . ?
C00U C012 C014 127.06(19) . . ?
C00U C012 C01G 124.15(18) . . ?
C01G C012 C014 108.3(2) . . ?
C00L C013 C01V 111.1(2) . . ?
C01G C013 C00L 124.5(2) . . ?
C01G C013 C01V 124.4(3) . . ?
O00A C014 C011 125.2(2) . . ?
O00A C014 C012 127.3(2) . . ?
C012 C014 C011 107.52(18) . . ?
N00C C015 C00W 133.6(2) . . ?
C016 C015 N00C 113.0(2) . . ?
C016 C015 C00W 113.39(19) . . ?
C015 C016 S006 115.44(17) . . ?
C015 C016 C019 106.23(19) . . ?
C019 C016 S006 138.3(2) . . ?
C01S N017 S008 105.45(19) . . ?
C00P C018 H018 120.9 . . ?
C00P C018 C01U 118.3(3) . . ?
C01U C018 H018 120.9 . . ?
C010 C019 C016 105.7(2) . . ?
C01L C019 C010 123.3(2) . . ?
C01L C019 C016 130.8(2) . . ?
N00C C01A C00O 113.48(10) . . ?
N00C C01A H01A 108.9 . . ?
N00C C01A H01B 108.9 . . ?
C00O C01A H01A 108.9 . . ?
C00O C01A H01B 108.9 . . ?
H01A C01A H01B 107.7 . . ?
C00F C01B C01F 110.2(2) . . ?
C00F C01B C01X 126.54(18) . . ?
C01F C01B C01X 123.3(2) . . ?
C00H C01C H01C 109.1 . . ?
C00H C01C H01D 109.1 . . ?
C00H C01C C022 112.45(11) . . ?
H01C C01C H01D 107.8 . . ?
C022 C01C H01C 109.1 . . ?
C022 C01C H01D 109.1 . . ?
C00S C01D H01E 108.5 . . ?
C00S C01D C024 107.80(9) . . ?
C01Z C01D C00S 110.82(9) . . ?
C01Z C01D H01E 108.5 . . ?
C01Z C01D C024 112.60(3) . . ?
C024 C01D H01E 108.5 . . ?
C011 C01E C01G 110.1(2) . . ?
C01W C01E C011 114.5(2) . . ?
C01W C01E C01G 135.4(2) . . ?
C00N C01F S005 114.21(16) . . ?
C00N C01F C01B 114.1(2) . . ?
C01B C01F S005 131.6(2) . . ?
C012 C01G C01E 106.77(18) . . ?
C013 C01G C012 130.0(2) . . ?
C013 C01G C01E 123.1(2) . . ?
C00R C01H C00Z 108.2(2) . . ?
C00R C01H C01S 122.1(2) . . ?
C00Z C01H C01S 129.6(2) . . ?
C00Q C01I C01O 118.3(3) . . ?
C00Q C01I C1 128.2(2) . . ?
C1 C01I C01O 113.5(2) . . ?
C011 C01K H01K 118.0 . . ?
C020 C01K C011 124.1(2) . . ?
C020 C01K H01K 118.0 . . ?
N00Y C01L C019 129.0(2) . . ?
N00Y C01L C01S 111.1(2) . . ?
C019 C01L C01S 119.8(2) . . ?
C00I C01N H01N 120.7 . . ?
C01T C01N C00I 118.5(2) . . ?
C01T C01N H01N 120.7 . . ?
N01J C01O C01I 176.2(4) . . ?
F009 C01P C01W 116.4(2) . . ?
F009 C01P C020 120.1(2) . . ?
C01W C01P C020 123.3(2) . . ?
C01W C01P Br3 123.2(2) . . ?
C020 C01P Br3 113.5(2) . . ?
C00O C01Q H01F 109.5 . . ?
C00O C01Q H01G 109.5 . . ?
C00O C01Q C02C 110.92(3) . . ?
H01F C01Q H01G 108.0 . . ?
C02C C01Q H01F 109.5 . . ?
C02C C01Q H01G 109.5 . . ?
N017 C01S C01H 127.5(2) . . ?
N017 C01S C01L 115.1(2) . . ?
C01L C01S C01H 117.4(2) . . ?
C01N C01T C01U 126.11(17) . . ?
C01N C01T F2 125.12(15) . . ?
C01N C01T Br2A 118.72(11) . . ?
C01U C01T F2 108.73(17) . . ?
C01U C01T Br2A 115.17(14) . . ?
C018 C01U Br1 123.6(2) . . ?
C01T C01U Br1 121.65(18) . . ?
C01T C01U C018 114.6(3) . . ?
C01T C01U F23 138.8(3) . . ?
F23 C01U C018 105.8(3) . . ?
N01R C01V C013 176.0(4) . . ?
C01E C01W H01W 120.0 . . ?
C01P C01W C01E 119.9(2) . . ?
C01P C01W H01W 120.0 . . ?
C01B C01X H01H 109.1 . . ?
C01B C01X H01I 109.1 . . ?
C01B C01X C029 112.49(12) . . ?
H01H C01X H01I 107.8 . . ?
C029 C01X H01H 109.1 . . ?
C029 C01X H01I 109.1 . . ?
C00O C01Y H01J 107.9 . . ?
C00O C01Y H01L 107.9 . . ?
H01J C01Y H01L 107.2 . . ?
C021 C01Y C00O 117.69(4) . . ?
C021 C01Y H01J 107.9 . . ?
C021 C01Y H01L 107.9 . . ?
C01D C01Z H01M 108.3 . . ?
C01D C01Z H01O 108.3 . . ?
C01D C01Z C025 115.89(3) . . ?
H01M C01Z H01O 107.4 . . ?
C025 C01Z H01M 108.3 . . ?
C025 C01Z H01O 108.3 . . ?
C01K C020 Br00 124.4(2) . . ?
C01K C020 C01P 116.1(3) . . ?
C01K C020 F 144.5(2) . . ?
C01P C020 Br00 119.5(2) . . ?
C01P C020 F 99.3(2) . . ?
C01Y C021 H02A 108.5 . . ?
C01Y C021 H02B 108.5 . . ?
C01Y C021 C16 115.19(4) . . ?
H02A C021 H02B 107.5 . . ?
C16 C021 H02A 108.5 . . ?
C16 C021 H02B 108.5 . . ?
C01C C022 H02C 110.9 . . ?
C01C C022 H02D 110.9 . . ?
C01C C022 C023 104.10(7) . . ?
H02C C022 H02D 109.0 . . ?
C023 C022 H02C 110.9 . . ?
C023 C022 H02D 110.9 . . ?
C022 C023 H02E 107.2 . . ?
C022 C023 H02F 107.2 . . ?
C022 C023 C026 120.31(4) . . ?
H02E C023 H02F 106.9 . . ?
C026 C023 H02E 107.2 . . ?
C026 C023 H02F 107.2 . . ?
C01D C024 H02G 107.0 . . ?
C01D C024 H02H 107.0 . . ?
H02G C024 H02H 106.7 . . ?
C028 C024 C01D 121.46(4) . . ?
C028 C024 H02G 107.0 . . ?
C028 C024 H02H 107.0 . . ?
C01Z C025 H02I 110.0 . . ?
C01Z C025 H02J 110.0 . . ?
C01Z C025 C027 108.63(3) . . ?
H02I C025 H02J 108.3 . . ?
C027 C025 H02I 110.0 . . ?
C027 C025 H02J 110.0 . . ?
C023 C026 H02K 108.9 . . ?
C023 C026 H02L 108.9 . . ?
H02K C026 H02L 107.8 . . ?
C02D C026 C023 113.15(4) . . ?
C02D C026 H02K 108.9 . . ?
C02D C026 H02L 108.9 . . ?
C025 C027 H02M 111.2 . . ?
C025 C027 H02N 111.2 . . ?
H02M C027 H02N 109.1 . . ?
C25 C027 C025 103.05(3) . . ?
C25 C027 H02M 111.2 . . ?
C25 C027 H02N 111.2 . . ?
C024 C028 H02O 106.8 . . ?
C024 C028 H02P 106.8 . . ?
C024 C028 C14 122.00(3) . . ?
H02O C028 H02P 106.7 . . ?
C14 C028 H02O 106.8 . . ?
C14 C028 H02P 106.8 . . ?
C01X C029 H02Q 109.0 . . ?
C01X C029 H02R 109.0 . . ?
C01X C029 C26 113.10(5) . . ?
H02Q C029 H02R 107.8 . . ?
C26 C029 H02Q 109.0 . . ?
C26 C029 H02R 109.0 . . ?
H02S C02A H02T 107.7 . . ?
C02C C02A H02S 108.8 . . ?
C02C C02A H02T 108.8 . . ?
C02C C02A C21 113.64(4) . . ?
C21 C02A H02S 108.8 . . ?
C21 C02A H02T 108.8 . . ?
C01Q C02C H02U 108.4 . . ?
C01Q C02C H02V 108.4 . . ?
C02A C02C C01Q 115.42(4) . . ?
C02A C02C H02U 108.4 . . ?
C02A C02C H02V 108.4 . . ?
H02U C02C H02V 107.5 . . ?
C026 C02D H02W 108.9 . . ?
C026 C02D H02X 108.9 . . ?
H02W C02D H02X 107.7 . . ?
C27 C02D C026 113.27(4) . . ?
C27 C02D H02W 108.9 . . ?
C27 C02D H02X 108.9 . . ?
N5 C1 C01I 178.4(3) . . ?
H13A C13 H13B 108.3 . . ?
C16 C13 H13A 110.0 . . ?
C16 C13 H13B 110.0 . . ?
C0AA C13 H13A 110.0 . . ?
C0AA C13 H13B 110.0 . . ?
C0AA C13 C16 108.67(5) . . ?
C028 C14 H14A 107.8 . . ?
C028 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C33 C14 C028 118.13(7) . . ?
C33 C14 H14A 107.8 . . ?
C33 C14 H14B 107.8 . . ?
C021 C16 H16A 110.0 . . ?
C021 C16 H16B 110.0 . . ?
C13 C16 C021 108.35(4) . . ?
C13 C16 H16A 110.0 . . ?
C13 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
H18A C18 H18B 108.8 . . ?
C27 C18 H18A 110.7 . . ?
C27 C18 H18B 110.7 . . ?
C46 C18 H18A 110.7 . . ?
C46 C18 H18B 110.7 . . ?
C46 C18 C27 105.20(6) . . ?
C02A C21 H21A 109.5 . . ?
C02A C21 H21B 109.5 . . ?
C02A C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C027 C25 H25A 105.1 . . ?
C027 C25 H25B 105.1 . . ?
C027 C25 C31 128.72(4) . . ?
H25A C25 H25B 105.9 . . ?
C31 C25 H25A 105.1 . . ?
C31 C25 H25B 105.1 . . ?
C02D C27 C18 118.13(4) . . ?
C02D C27 H27A 107.8 . . ?
C02D C27 H27B 107.8 . . ?
C18 C27 H27A 107.8 . . ?
C18 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C25 C31 H31A 111.3 . . ?
C25 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
C22 C31 C25 102.31(4) . . ?
C22 C31 H31A 111.3 . . ?
C22 C31 H31B 111.3 . . ?
C14 C33 H33A 109.5 . . ?
C14 C33 H33B 109.5 . . ?
C14 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C46 H46A 110.4 . . ?
C18 C46 H46B 110.4 . . ?
C18 C46 C34 106.44(4) . . ?
H46A C46 H46B 108.6 . . ?
C34 C46 H46A 110.4 . . ?
C34 C46 H46B 110.4 . . ?
H23A C23 H23B 106.1 . . ?
C34 C23 H23A 105.7 . . ?
C34 C23 H23B 105.7 . . ?
C34 C23 C5 126.53(5) . . ?
C5 C23 H23A 105.7 . . ?
C5 C23 H23B 105.7 . . ?
C029 C26 H26A 108.4 . . ?
C029 C26 H26B 108.4 . . ?
C029 C26 C58 115.53(3) . . ?
H26A C26 H26B 107.5 . . ?
C58 C26 H26A 108.4 . . ?
C58 C26 H26B 108.4 . . ?
C26 C58 H58A 105.3 . . ?
C26 C58 H58B 105.3 . . ?
H58A C58 H58B 106.0 . . ?
C40 C58 C26 127.85(3) . . ?
C40 C58 H58A 105.3 . . ?
C40 C58 H58B 105.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C0AA C6 H6A 109.5 . . ?
C0AA C6 H6B 109.5 . . ?
C0AA C6 H6C 109.5 . . ?
H10A C10 H10B 106.8 . . ?
C11 C10 H10A 107.1 . . ?
C11 C10 H10B 107.1 . . ?
C11 C10 C40 121.10(3) . . ?
C40 C10 H10A 107.1 . . ?
C40 C10 H10B 107.1 . . ?
C10 C11 H11A 105.6 . . ?
C10 C11 H11B 105.6 . . ?
H11A C11 H11B 106.1 . . ?
C70 C11 C10 126.83(6) . . ?
C70 C11 H11A 105.6 . . ?
C70 C11 H11B 105.6 . . ?
C13 C0AA C6 122.63(5) . . ?
C13 C0AA H0AA 106.7 . . ?
C13 C0AA H0AB 106.7 . . ?
C6 C0AA H0AA 106.7 . . ?
C6 C0AA H0AB 106.7 . . ?
H0AA C0AA H0AB 106.6 . . ?
C58 C40 C10 104.62(3) . . ?
C58 C40 H40A 110.8 . . ?
C58 C40 H40B 110.8 . . ?
C10 C40 H40A 110.8 . . ?
C10 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C46 C34 C23 108.82(7) . . ?
C46 C34 H34A 109.9 . . ?
C46 C34 H34B 109.9 . . ?
C23 C34 H34A 109.9 . . ?
C23 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C23 C5 H5A 109.5 . . ?
C23 C5 H5B 109.5 . . ?
C23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C70 H70A 99.8 . . ?
C11 C70 H70B 99.8 . . ?
C11 C70 C3 147.91(7) . . ?
H70A C70 H70B 104.1 . . ?
C3 C70 H70A 99.8 . . ?
C3 C70 H70B 99.8 . . ?
C70 C3 H3A 107.3 . . ?
C70 C3 H3B 107.3 . . ?
C70 C3 C1AA 120.26(4) . . ?
H3A C3 H3B 106.9 . . ?
C1AA C3 H3A 107.3 . . ?
C1AA C3 H3B 107.3 . . ?
C3 C1AA H1AA 105.5 . . ?
C3 C1AA H1AB 105.5 . . ?
C3 C1AA C2 127.37(15) . . ?
H1AA C1AA H1AB 106.0 . . ?
C2 C1AA H1AA 105.5 . . ?
C2 C1AA H1AB 105.5 . . ?
C1AA C2 H2A 109.5 . . ?
C1AA C2 H2B 109.5 . . ?
C1AA C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C22 H22A 109.5 . . ?
C31 C22 H22B 109.5 . . ?
C31 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S003 C00F C00K C00X 0.0(5) . . . . ?
S003 C00F C01B C01F -3.3(3) . . . . ?
S003 C00F C01B C01X 179.2(2) . . . . ?
S003 C00N C00T N00D -13.2(5) . . . . ?
S003 C00N C00T C00Z 170.6(3) . . . . ?
S003 C00N C01F S005 -174.31(15) . . . . ?
S003 C00N C01F C01B 1.9(3) . . . . ?
S004 C00G C00H C00J -0.5(3) . . . . ?
S004 C00G C00H C01C 177.19(15) . . . . ?
S004 C00G C00U C012 0.7(4) . . . . ?
S004 C00W C015 N00C -3.4(5) . . . . ?
S004 C00W C015 C016 178.0(3) . . . . ?
S005 C00Z C01H C00R -179.4(3) . . . . ?
S005 C00Z C01H C01S -0.7(6) . . . . ?
S006 C00J C00W S004 -179.97(13) . . . . ?
S006 C00J C00W C015 -4.1(3) . . . . ?
S006 C016 C019 C010 -178.4(3) . . . . ?
S006 C016 C019 C01L 7.3(6) . . . . ?
S008 N00Y C01L C019 -179.1(3) . . . . ?
S008 N00Y C01L C01S -3.0(3) . . . . ?
S008 N017 C01S C01H 177.8(3) . . . . ?
S008 N017 C01S C01L -3.9(4) . . . . ?
F009 C01P C01W C01E 175.7(3) . . . . ?
F009 C01P C020 Br00 1.0(5) . . . . ?
F009 C01P C020 C01K -178.1(3) . . . . ?
O00B C00V C00X C00K 0.5(5) . . . . ?
O00B C00V C00X C00Q -173.4(3) . . . . ?
N00C C010 C019 C016 -2.7(3) . . . . ?
N00C C010 C019 C01L 172.1(3) . . . . ?
N00C C015 C016 S006 179.38(18) . . . . ?
N00C C015 C016 C019 -1.2(3) . . . . ?
N00D C00R C010 N00C 4.8(5) . . . . ?
N00D C00R C010 C019 -178.9(3) . . . . ?
N00D C00R C01H C00Z -1.0(3) . . . . ?
N00D C00R C01H C01S -179.8(3) . . . . ?
N00D C00S C01D C01Z 178.36(9) . . . . ?
N00D C00S C01D C024 54.74(9) . . . . ?
N00D C00T C00Z S005 -177.92(18) . . . . ?
N00D C00T C00Z C01H 3.6(3) . . . . ?
C00F S003 C00N C00T -171.0(3) . . . . ?
C00F S003 C00N C01F -3.1(2) . . . . ?
C00F C00K C00X C00Q 174.4(3) . . . . ?
C00F C00K C00X C00V 1.5(5) . . . . ?
C00F C01B C01F S005 176.3(2) . . . . ?
C00F C01B C01F C00N 1.0(4) . . . . ?
C00F C01B C01X C029 89.4(3) . . . . ?
C00G S004 C00W C00J -1.6(2) . . . . ?
C00G S004 C00W C015 -175.7(3) . . . . ?
C00G C00H C00J S006 -178.7(2) . . . . ?
C00G C00H C00J C00W -0.7(3) . . . . ?
C00G C00H C01C C022 84.4(3) . . . . ?
C00G C00U C012 C014 7.1(5) . . . . ?
C00G C00U C012 C01G 178.4(3) . . . . ?
C00H C00G C00U C012 176.9(3) . . . . ?
C00H C00J C00W S004 1.6(3) . . . . ?
C00H C00J C00W C015 177.5(2) . . . . ?
C00H C01C C022 C023 170.23(15) . . . . ?
C00I C00P C00V O00B 174.4(3) . . . . ?
C00I C00P C00V C00X -2.2(3) . . . . ?
C00I C00P C018 C01U -1.6(5) . . . . ?
C00I C00Q C00X C00K -176.8(3) . . . . ?
C00I C00Q C00X C00V -2.5(3) . . . . ?
C00I C00Q C01I C01O 7.5(4) . . . . ?
C00I C00Q C01I C1 -170.6(3) . . . . ?
C00I C01N C01T C01U 0.2(4) . . . . ?
C00I C01N C01T F2 177.7(2) . . . . ?
C00I C01N C01T Br2A -179.3(2) . . . . ?
C00J S006 C016 C015 -0.6(2) . . . . ?
C00J S006 C016 C019 -179.8(3) . . . . ?
C00J C00H C01C C022 -98.2(3) . . . . ?
C00J C00W C015 N00C -177.7(3) . . . . ?
C00J C00W C015 C016 3.7(3) . . . . ?
C00K C00F C01B C01F -178.5(3) . . . . ?
C00K C00F C01B C01X 4.0(4) . . . . ?
C00L C013 C01G C012 0.0(5) . . . . ?
C00L C013 C01G C01E -175.4(3) . . . . ?
C00N S003 C00F C00K 178.7(3) . . . . ?
C00N S003 C00F C01B 3.7(2) . . . . ?
C00N C00T C00Z S005 -0.8(3) . . . . ?
C00N C00T C00Z C01H -179.2(2) . . . . ?
C00O C01Q C02C C02A 172.88(7) . . . . ?
C00O C01Y C021 C16 166.67(6) . . . . ?
C00P C00I C00Q C00X 1.3(3) . . . . ?
C00P C00I C00Q C01I 174.9(3) . . . . ?
C00P C00I C01N C01T -1.5(4) . . . . ?
C00P C00V C00X C00K 176.8(3) . . . . ?
C00P C00V C00X C00Q 2.9(3) . . . . ?
C00P C018 C01U Br1 175.1(2) . . . . ?
C00P C018 C01U C01T 0.2(4) . . . . ?
C00P C018 C01U F23 171.9(4) . . . . ?
C00Q C00I C00P C00V 0.5(3) . . . . ?
C00Q C00I C00P C018 -177.4(3) . . . . ?
C00Q C00I C01N C01T 178.1(3) . . . . ?
C00R N00D C00S C01D 43.6(3) . . . . ?
C00R N00D C00T C00N 179.4(3) . . . . ?
C00R N00D C00T C00Z -4.3(3) . . . . ?
C00R C010 C019 C016 -179.9(2) . . . . ?
C00R C010 C019 C01L -5.1(4) . . . . ?
C00R C01H C01S N017 178.8(3) . . . . ?
C00R C01H C01S C01L 0.5(5) . . . . ?
C00S N00D C00R C010 34.2(4) . . . . ?
C00S N00D C00R C01H -149.4(2) . . . . ?
C00S N00D C00T C00N -25.4(4) . . . . ?
C00S N00D C00T C00Z 150.9(2) . . . . ?
C00S C01D C01Z C025 179.53(6) . . . . ?
C00S C01D C024 C028 65.53(7) . . . . ?
C00T N00D C00R C010 -173.2(3) . . . . ?
C00T N00D C00R C01H 3.2(3) . . . . ?
C00T N00D C00S C01D -105.95(18) . . . . ?
C00T C00N C01F S005 -3.1(3) . . . . ?
C00T C00N C01F C01B 173.1(2) . . . . ?
C00T C00Z C01H C00R -1.6(3) . . . . ?
C00T C00Z C01H C01S 177.0(3) . . . . ?
C00U C00G C00H C00J -177.2(2) . . . . ?
C00U C00G C00H C01C 0.5(4) . . . . ?
C00U C012 C014 O00A -5.5(5) . . . . ?
C00U C012 C014 C011 175.9(2) . . . . ?
C00U C012 C01G C013 7.8(5) . . . . ?
C00U C012 C01G C01E -176.3(2) . . . . ?
C00V C00P C018 C01U -179.1(3) . . . . ?
C00W S004 C00G C00H 1.20(19) . . . . ?
C00W S004 C00G C00U 177.8(2) . . . . ?
C00W C015 C016 S006 -1.7(3) . . . . ?
C00W C015 C016 C019 177.7(2) . . . . ?
C00X C00Q C01I C01O 180.0(3) . . . . ?
C00X C00Q C01I C1 1.9(5) . . . . ?
N00Y S008 N017 C01S 1.8(3) . . . . ?
N00Y C01L C01S N017 4.7(4) . . . . ?
N00Y C01L C01S C01H -176.8(3) . . . . ?
C00Z S005 C01F C00N 2.3(2) . . . . ?
C00Z S005 C01F C01B -173.1(3) . . . . ?
C00Z C01H C01S N017 0.3(6) . . . . ?
C00Z C01H C01S C01L -178.0(3) . . . . ?
C010 N00C C015 C00W -179.1(3) . . . . ?
C010 N00C C015 C016 -0.5(3) . . . . ?
C010 N00C C01A C00O 71.2(3) . . . . ?
C010 C00R C01H C00Z 175.9(2) . . . . ?
C010 C00R C01H C01S -2.9(4) . . . . ?
C010 C019 C01L N00Y 178.6(3) . . . . ?
C010 C019 C01L C01S 2.8(5) . . . . ?
C011 C01E C01G C012 2.4(3) . . . . ?
C011 C01E C01G C013 178.7(3) . . . . ?
C011 C01E C01W C01P 1.5(4) . . . . ?
C011 C01K C020 Br00 -175.2(3) . . . . ?
C011 C01K C020 C01P 3.8(5) . . . . ?
C011 C01K C020 F 177.9(4) . . . . ?
C014 C011 C01E C01G -0.2(3) . . . . ?
C014 C011 C01E C01W 179.8(3) . . . . ?
C014 C011 C01K C020 177.3(3) . . . . ?
C014 C012 C01G C013 -179.5(3) . . . . ?
C014 C012 C01G C01E -3.6(3) . . . . ?
C015 N00C C010 C00R 178.5(3) . . . . ?
C015 N00C C010 C019 2.0(3) . . . . ?
C015 N00C C01A C00O -105.04(19) . . . . ?
C015 C016 C019 C010 2.3(3) . . . . ?
C015 C016 C019 C01L -171.9(3) . . . . ?
C016 S006 C00J C00H -179.2(3) . . . . ?
C016 S006 C00J C00W 2.8(2) . . . . ?
C016 C019 C01L N00Y -8.1(6) . . . . ?
C016 C019 C01L C01S 176.2(3) . . . . ?
N017 S008 N00Y C01L 0.8(3) . . . . ?
C018 C00P C00V O00B -7.8(5) . . . . ?
C018 C00P C00V C00X 175.7(3) . . . . ?
C019 C01L C01S N017 -178.8(3) . . . . ?
C019 C01L C01S C01H -0.3(5) . . . . ?
C01A N00C C010 C00R 1.9(5) . . . . ?
C01A N00C C010 C019 -174.7(2) . . . . ?
C01A N00C C015 C00W -1.9(4) . . . . ?
C01A N00C C015 C016 176.7(2) . . . . ?
C01A C00O C01Q C02C -179.74(7) . . . . ?
C01A C00O C01Y C021 -63.98(8) . . . . ?
C01B C00F C00K C00X 174.6(3) . . . . ?
C01B C01X C029 C26 169.30(11) . . . . ?
C01C C00H C00J S006 3.6(4) . . . . ?
C01C C00H C00J C00W -178.4(2) . . . . ?
C01C C022 C023 C026 -55.29(10) . . . . ?
C01D C01Z C025 C027 -162.85(3) . . . . ?
C01D C024 C028 C14 -164.59(5) . . . . ?
C01E C011 C014 O00A 179.4(3) . . . . ?
C01E C011 C014 C012 -2.0(3) . . . . ?
C01E C011 C01K C020 -1.9(5) . . . . ?
C01F S005 C00Z C00T -0.8(2) . . . . ?
C01F S005 C00Z C01H 176.9(3) . . . . ?
C01F C00N C00T N00D 178.6(3) . . . . ?
C01F C00N C00T C00Z 2.5(3) . . . . ?
C01F C01B C01X C029 -87.8(3) . . . . ?
C01G C012 C014 O00A -177.9(3) . . . . ?
C01G C012 C014 C011 3.5(3) . . . . ?
C01G C01E C01W C01P -178.5(3) . . . . ?
C01H C00R C010 N00C -171.3(3) . . . . ?
C01H C00R C010 C019 5.1(4) . . . . ?
C01I C00Q C00X C00K 9.5(5) . . . . ?
C01I C00Q C00X C00V -176.3(3) . . . . ?
C01K C011 C014 O00A 0.1(5) . . . . ?
C01K C011 C014 C012 178.8(3) . . . . ?
C01K C011 C01E C01G 179.1(3) . . . . ?
C01K C011 C01E C01W -0.9(4) . . . . ?
C01N C00I C00P C00V -179.8(3) . . . . ?
C01N C00I C00P C018 2.2(5) . . . . ?
C01N C00I C00Q C00X -178.3(3) . . . . ?
C01N C00I C00Q C01I -4.6(5) . . . . ?
C01N C01T C01U Br1 -174.5(2) . . . . ?
C01N C01T C01U C018 0.5(4) . . . . ?
C01N C01T C01U F23 -167.4(5) . . . . ?
C01Q C00O C01A N00C 55.21(10) . . . . ?
C01Q C00O C01Y C021 56.82(8) . . . . ?
C01V C013 C01G C012 179.5(3) . . . . ?
C01V C013 C01G C01E 4.2(5) . . . . ?
C01W C01E C01G C012 -177.6(3) . . . . ?
C01W C01E C01G C013 -1.3(5) . . . . ?
C01W C01P C020 Br00 175.9(3) . . . . ?
C01W C01P C020 C01K -3.1(5) . . . . ?
C01W C01P C020 F -179.7(3) . . . . ?
C01X C01B C01F S005 -6.1(4) . . . . ?
C01X C01B C01F C00N 178.6(2) . . . . ?
C01X C029 C26 C58 -46.68(8) . . . . ?
C01Y C00O C01A N00C 176.63(8) . . . . ?
C01Y C00O C01Q C02C 58.89(8) . . . . ?
C01Y C021 C16 C13 176.59(6) . . . . ?
C01Z C01D C024 C028 -57.01(6) . . . . ?
C01Z C025 C027 C25 -173.21(3) . . . . ?
C020 C01P C01W C01E 0.5(5) . . . . ?
C022 C023 C026 C02D -176.66(5) . . . . ?
C023 C026 C02D C27 167.06(5) . . . . ?
C024 C01D C01Z C025 -59.64(4) . . . . ?
C024 C028 C14 C33 158.41(6) . . . . ?
C025 C027 C25 C31 -158.20(4) . . . . ?
C026 C02D C27 C18 172.86(6) . . . . ?
C027 C25 C31 C22 -19.03(7) . . . . ?
C029 C26 C58 C40 172.24(6) . . . . ?
C16 C13 C0AA C6 155.2(2) . . . . ?
C18 C46 C34 C23 -179.75(6) . . . . ?
C21 C02A C02C C01Q 179.06(8) . . . . ?
C27 C18 C46 C34 163.89(3) . . . . ?
C46 C18 C27 C02D 71.54(7) . . . . ?
C26 C58 C40 C10 -162.03(8) . . . . ?
C10 C11 C70 C3 152.97(6) . . . . ?
C11 C10 C40 C58 -168.72(7) . . . . ?
C11 C70 C3 C1AA -87.82(8) . . . . ?
C0AA C13 C16 C021 -175.90(9) . . . . ?
C40 C10 C11 C70 59.75(9) . . . . ?
C5 C23 C34 C46 -131.9(2) . . . . ?
C70 C3 C1AA C2 54.00(13) . . . . ?
F2 C01T C01U Br1 7.6(3) . . . . ?
F2 C01T C01U C018 -177.4(2) . . . . ?
Br3 C01P C01W C01E 178.8(3) . . . . ?
Br3 C01P C020 C01K 178.4(3) . . . . ?
Br3 C01P C020 F 1.9(3) . . . . ?
Br2A C01T C01U C018 180.0(2) . . . . ?
Br2A C01T C01U F23 12.1(6) . . . . ?

_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 -0.043 -0.951 -0.466 4938.8 800.2 ?
2 0.250 0.250 0.000 50.3 0.0 ?
3 0.250 0.750 0.500 50.3 0.0 ?
4 0.750 0.250 0.500 50.3 0.0 ?
5 0.750 0.750 0.000 50.3 0.0 ?

_smtbx_masks_void_probe_radius   0.8
_smtbx_masks_void_truncation_radius 1.2
_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 2.910
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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_tx5189a
_database_code_depnum_ccdc_archive 'CCDC 2070537'
loop_
_audit_author_name
_audit_author_address
'Lai Wang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H102 Br2 Cl2 N8 O2 S5'
_chemical_formula_sum            'C90 H102 Br2 Cl2 N8 O2 S5'
_chemical_formula_weight         1718.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSFClBr
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   16.0896(6)
_cell_length_b                   17.7032(4)
_cell_length_c                   17.9514(5)
_cell_angle_alpha                107.551(2)
_cell_angle_beta                 114.327(3)
_cell_angle_gamma                90.288(2)
_cell_volume                     4392.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11399
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.6910
_cell_measurement_theta_min      2.6070
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pinkish black'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1796
_exptl_crystal_preparation       .
_exptl_crystal_recrystallization_method .
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58813
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  63.00   0.50    6.00    --   46.95 -61.00  73.00  172
  2  ω     34.00  75.00   0.50   16.00    --  103.25 -61.00  73.00   82
  3  ω     31.00 106.00   0.50   16.00    --  103.25 -94.00 150.00  150
  4  ω     37.00  87.00   0.50   16.00    --  103.25-125.00 150.00  100
  5  ω     31.00  94.00   0.50    6.00    --   46.95-125.00  90.00  126
  6  ω     50.00  99.00   0.50   16.00    --  103.25 -94.00   0.00   98
  7  ω     84.00 111.00   0.50   16.00    --  103.25-125.00  30.00   54
  8  ω     79.00 111.00   0.50   16.00    --  103.25-125.00 -90.00   64
  9  ω     53.00  81.00   0.50   16.00    --  103.25 -94.00-180.00   56
 10  ω     32.00  75.00   0.50   16.00    --  103.25-125.00-180.00   86
 11  ω     32.00 109.00   0.50   16.00    --  103.25 -77.00-180.00  154
 12  ω     49.00  86.00   0.50   16.00    --  103.25 -94.00 -60.00   74
 13  ω     31.00  87.00   0.50   16.00    --  103.25 -94.00 -30.00  112
 14  ω     33.00  98.00   0.50   16.00    --  103.25 -94.00  30.00  130
 15  ω     32.00 100.00   0.50   16.00    --  103.25 -94.00 -90.00  136
 16  ω     24.00  89.00   0.50    6.00    --   46.95-125.00 -60.00  130
 17  ω     94.00 168.00   0.50   16.00    --  103.25  30.00 -90.00  148
 18  ω    124.00 151.00   0.50   16.00    --  103.25  45.00-180.00   54
 19  ω     88.00 167.00   0.50   16.00    --  103.25  61.00-148.00  158
 20  ω    107.00 169.00   0.50   16.00    --  103.25  30.00 -60.00  124
 21  ω    107.00 145.00   0.50   16.00    --  103.25  61.00 -30.00   76
 22  ω     81.00 169.00   0.50   16.00    --  103.25  77.00  60.00  176
 23  ω     83.00 169.00   0.50   16.00    --  103.25  77.00 120.00  172
 24  ω     33.00 118.00   0.50    6.00    --   46.95  61.00-148.00  170
 25  ω    -67.00 -27.00   0.50   16.00    --  -99.00  61.00-148.00   80
 26  ω    -58.00  22.00   0.50    6.00    --  -46.95  61.00-148.00  160
 27  ω    -67.00 -26.00   0.50   16.00    --  -99.00 125.00-150.00   82
 28  ω    -83.00 -27.00   0.50   16.00    --  -99.00 144.00-112.36  112
 29  ω    -68.00 -27.00   0.50   16.00    --  -99.00  61.00  30.00   82
 30  ω    -70.00 -45.00   0.50   16.00    --  -99.00 125.00 120.00   50
 31  ω   -111.00 -33.00   0.50   16.00    --  -99.00 125.00  60.00  156
 32  ω   -112.00 -86.00   0.50   16.00    --  -99.00 125.00   0.00   52
 33  ω   -124.00 -94.00   0.50   16.00    --  -99.00 142.00  41.40   60
 34  ω   -112.00 -75.00   0.50   16.00    --  -99.00 125.00 120.00   74
 35  ω   -126.00-100.00   0.50   16.00    --  -99.00 144.00-112.36   52
 36  ω   -112.00 -81.00   0.50   16.00    --  -99.00 125.00-150.00   62
 37  ω   -116.00 -30.00   0.50    6.00    --  -46.95 -61.00  73.00  172
 38  ω   -103.00 -74.00   0.50    6.00    --  -46.95-125.00-150.00   58
 39  ω   -167.00 -86.00   0.50   16.00    --  -99.00 -47.00  37.55  162
 40  ω   -110.00 -83.00   0.50   16.00    --  -99.00 -61.00  73.00   54
 41  ω   -168.00-119.00   0.50   16.00    --  -99.00 -61.00  73.00   98
 42  ω   -160.00-113.00   0.50   16.00    --  -99.00 -46.00-179.24   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0632195000
_diffrn_orient_matrix_UB_12      0.0524109000
_diffrn_orient_matrix_UB_13      -0.0466583000
_diffrn_orient_matrix_UB_21      -0.0824517000
_diffrn_orient_matrix_UB_22      -0.0405116000
_diffrn_orient_matrix_UB_23      0.0037973000
_diffrn_orient_matrix_UB_31      0.0222837000
_diffrn_orient_matrix_UB_32      0.0642704000
_diffrn_orient_matrix_UB_33      0.0882407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8540
_reflns_number_total             14286
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         14286
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1141
_refine_ls_restrained_S_all      9.386
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2918
_refine_ls_wR_factor_ref         0.3188
_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. Restrained distances
 C1AA-C47
 1.54 with sigma of 0.02
 C2-C1AA
 2.5 with sigma of 0.02
 C9-C11
 1.54 with sigma of 0.02
 C77-C67
 1.54 with sigma of 0.02
 C20-C02D
 1.54 with sigma of 0.02
 C77-C70
 1.54 with sigma of 0.02
 C70-C77
 1.54 with sigma of 0.02
 C70-C67
 2.5 with sigma of 0.02
 C19-C12
 2.5 with sigma of 0.02
 C19-C7
 1.54 with sigma of 0.02
 C026-C020 = C026-C4 = C026-C19
 1.54 with sigma of 0.02
 C19-C4
 1.54 with sigma of 0.02
 C7-C4
 2.5 with sigma of 0.02
 C12-C7
 1.54 with sigma of 0.01
 C3-C12
 1.54 with sigma of 0.01
 C7-C3
 2.7 with sigma of 0.02
 C8-C3
 1.54 with sigma of 0.02
 C8-C7
 3.5 with sigma of 0.02
 C15_$1-C12
 3 with sigma of 0.02
 C13-C8
 1.54 with sigma of 0.01
 C15-C12_$5
 4 with sigma of 0.02
 C3_$5-C15
 4 with sigma of 0.02
 N00B_$6-C027
 3.5 with sigma of 0.02
 C027-N00B_$6
 4 with sigma of 0.02
 C13-C10
 1.54 with sigma of 0.01
 C8-C13
 1.8 with sigma of 0.01
 C15-C2
 1.54 with sigma of 0.01
 C2-C15
 1.54 with sigma of 0.01
 C02L-C2
 1.54 with sigma of 0.01
 C2-C02L
 1.54 with sigma of 0.001
 C02L-C15
 2.5 with sigma of 0.01
 C15_$8-C3_$9
 2.5 with sigma of 0.02
 C47-C02L
 2.7 with sigma of 0.02
 C02L-C1AA
 1.54 with sigma of 0.02
 H12B_$1-H2A = C2_$1-C12
 2.7 with sigma of 0.02
 C12-C2_$1
 3 with sigma of 0.02
 C19-C3
 3.5 with sigma of 0.02
 C12_$5-C2
 3.9 with sigma of 0.02
 C15_$10-C8_$11
 3.9 with sigma of 0.02
 C4-C12
 3.9 with sigma of 0.02
 C010_$2-C15
 3.9 with sigma of 0.02
 C15-C8_$5
 3.9 with sigma of 0.02
 C15-C3_$5
 4.2 with sigma of 0.02
 C13_$5-C15
 4.2 with sigma of 0.02
 C016-C8_$6
 3 with sigma of 0.02
 C8_$6-C016
 4.2 with sigma of 0.02
 C00Z-C3_$6
 3.5 with sigma of 0.02
 C026-C19
 3.5 with sigma of 0.02
 C2_$1-C12
 4.2 with sigma of 0.02
 C2-C12_$5
 4.2 with sigma of 0.02
 C20-C1
 2.5 with sigma of 0.02
 C02I-C47_$3
 4.2 with sigma of 0.02
 C1-C6
 2.5 with sigma of 0.02
 C3-C8
 2 with sigma of 0.02
 C12-C15_$1
 3.9 with sigma of 0.02
 C15_$1-C3
 3.9 with sigma of 0.02
 C15-Br03_$11
 2.5 with sigma of 0.02
 C15_$4-Br03
 3 with sigma of 0.02
 C022-C47
 2.5 with sigma of 0.02
 Br1A-C00J
 1.8 with sigma of 0.001
 C00J-Cl5
 2.7 with sigma of 0.001
 C00K-Cl5
 1.8 with sigma of 0.001
 C00Y-Cl5
 2.7 with sigma of 0.001
 C11-C9
 1.54 with sigma of 0.01
 C9-C02I
 2.5 with sigma of 0.01
 C02I-C11
 1.54 with sigma of 0.01
 C01E-C026
 2.5 with sigma of 0.01
 C026-C4
 1.54 with sigma of 0.01
 C01E-C020
 1.54 with sigma of 0.01
 C020-C4
 2.5 with sigma of 0.01
 C020-C026
 1.54 with sigma of 0.01
 C3-C7
 2.5 with sigma of 0.01
 C47-C02I
 3.2 with sigma of 0.001
 C4-C02D_$7
 3.6 with sigma of 0.01
 C47_$3-C9
 3.8 with sigma of 0.01
3. Restrained planarity
 C00J, Cl5, C00Y, C00K
 with sigma of 0.01
4. Rigid bond restraints
 C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C026, C4, C19, C7, C12, C3, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C11, C02I, C027, C022, C01K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl12, Br03, C01T, C01U, Cl04, Br1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br1A, Cl1B, Cl5, Br02
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C01K \\sim C022 \\sim C027 \\sim C02I \\sim C11 \\sim C9: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
Br03 \\sim Cl12 \\sim C01T \\sim C01U \\sim Cl04 \\sim Br1: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Br1A \\sim Cl1B \\sim Cl5 \\sim Br02: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
6. Others
 Fixed Sof: Br02(0.5) Br03(0.5) Cl04(0.5) Br1(0.5) Cl12(0.5) Cl5(0.5)
 Br1A(0.5) Cl1B(0.5)
7.a Ternary CH refined with riding coordinates:
 C01X(H01X), C022(H022)
7.b Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01E(H01C,H01D), C01K(H01E,H01F), C01O(H01G,H01H), C01V(H01I,
 H01J), C01W(H01K,H01L), C01Z(H01M,H01O), C020(H02A,H02B), C021(H02C,H02D),
 C023(H02E,H02F), C024(H02G,H02H), C026(H02I,H02J), C027(H02K,H02L), C02A(H02M,
 H02N), C02D(H02O,H02P), C02E(H02Q,H02R), C02I(H02S,H02T), C02K(H02U,H02V),
 C02L(H02W,H02X), C11(H11A,H11B), C1AA(H1AA,H1AB), C4AA(H4AA,H4AB), C47(H47A,
 H47B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C67(H67A,H67B), C77(H77A,H77B),
 C20(H20A,H20B), C4(H4A,H4B), C3(H3A,H3B), C19(H19A,H19B), C7(H7A,H7B),
 C12(H12A,H12B), C17(H17A,H17B), C8(H8A,H8B), C13(H13A,H13B), C60(H60A,H60B)
7.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C01N(H01N), C01S(H01S)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C),
 C70(H70A,H70B,H70C), C10(H10A,H10B,H10C)
;
_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
Br02 Br 0.20277(10) -0.24570(8) 0.01693(8) 0.1035(5) Uani 0.5 1 d . U P A 1
Br03 Br 1.00855(10) 0.37305(9) 0.99640(8) 0.0913(3) Uani 0.5 1 d D U P C .
Cl04 Cl 1.1059(3) 0.4939(2) 1.1893(2) 0.1074(6) Uani 0.5 1 d . U P B .
S005 S 0.00887(9) 0.13708(7) 0.26309(6) 0.0729(4) Uani 1 1 d . U . . .
S006 S 0.24175(10) 0.59795(7) 0.84275(7) 0.0732(4) Uani 1 1 d . U . . .
S007 S -0.15560(9) 0.30112(7) 0.33594(7) 0.0715(4) Uani 1 1 d . U . . .
S008 S -0.10440(9) 0.53598(8) 0.61524(7) 0.0756(4) Uani 1 1 d . U . . .
S009 S 0.48187(10) 0.49922(8) 0.85142(8) 0.0805(4) Uani 1 1 d . U . . .
O O 0.0614(3) 0.0090(2) 0.1849(2) 0.0932(13) Uani 1 1 d . U . . .
N00B N -0.1073(3) 0.4627(2) 0.5321(2) 0.0697(11) Uani 1 1 d . U . . .
N00C N 0.0037(3) 0.5481(2) 0.6787(2) 0.0716(11) Uani 1 1 d . U . . .
O00D O 0.6497(3) 0.4615(3) 0.9037(3) 0.1021(15) Uani 1 1 d . U . . .
N00E N 0.1037(3) 0.3028(2) 0.4684(2) 0.0716(11) Uani 1 1 d . U . . .
N00F N 0.2599(3) 0.4269(2) 0.6586(2) 0.0782(12) Uani 1 1 d . U . . .
C00G C 0.0417(3) 0.4951(3) 0.6374(3) 0.0652(12) Uani 1 1 d . U . . .
C00H C 0.1341(4) 0.4838(3) 0.6654(3) 0.0694(13) Uani 1 1 d . U . . .
C00I C -0.0246(4) 0.4467(3) 0.5516(3) 0.0677(13) Uani 1 1 d . U . . .
C00J C 0.02427(6) -0.22314(7) -0.08428(7) 0.0709(13) Uani 1 1 d D U . . .
C00K C 0.09611(6) -0.19491(7) -0.00499(10) 0.0743(14) Uani 1 1 d D U . . .
C00L C 0.1650(4) 0.4237(3) 0.6135(3) 0.0690(13) Uani 1 1 d . U . . .
C00M C 0.0976(4) 0.3714(3) 0.5300(3) 0.0689(13) Uani 1 1 d . U . . .
C00N C 0.0213(4) -0.0947(3) 0.0481(3) 0.0727(13) Uani 1 1 d . U . . .
N00O N -0.3226(4) 0.0346(3) -0.0932(3) 0.109(2) Uani 1 1 d . U . . .
C00P C 0.0054(4) -0.0256(3) 0.1082(3) 0.0789(15) Uani 1 1 d . U . . .
C00Q C -0.1238(4) -0.0618(3) -0.0278(3) 0.0739(14) Uani 1 1 d . U . . .
C00R C 0.6807(5) 0.5651(3) 1.0400(3) 0.0834(16) Uani 1 1 d . U . . .
C00S C 0.2138(4) 0.5232(3) 0.7444(3) 0.0694(13) Uani 1 1 d . U . . .
C00T C 0.2881(4) 0.4880(3) 0.7399(3) 0.0741(14) Uani 1 1 d . U . . .
C00U C 0.3703(4) 0.5187(3) 0.8149(3) 0.0761(14) Uani 1 1 d . U . . .
C00V C -0.0247(4) 0.2154(3) 0.3208(3) 0.0705(13) Uani 1 1 d . U . . .
C00W C -0.0544(4) -0.1170(3) -0.0322(3) 0.0699(13) Uani 1 1 d . U . . .
C00X C 0.0184(4) 0.2786(3) 0.4029(3) 0.0706(13) Uani 1 1 d . U . . .
C00Y C 0.10052(8) -0.13192(7) 0.06418(12) 0.0746(14) Uani 1 1 d D U . . .
H00Y H 0.1520 -0.1153 0.1175 0.089 Uiso 1 1 calc R U . . .
C00Z C 0.5965(4) 0.5884(3) 1.0271(3) 0.0841(17) Uani 1 1 d D U . . .
H00Z H 0.5961 0.6236 1.0772 0.101 Uiso 1 1 calc R U . . .
C010 C -0.0541(4) -0.1824(3) -0.0982(3) 0.0698(13) Uani 1 1 d . U . . .
H010 H -0.1053 -0.1998 -0.1518 0.084 Uiso 1 1 calc R U . . .
C011 C -0.1185(4) 0.2213(3) 0.2779(3) 0.0701(13) Uani 1 1 d . U . . .
C012 C -0.1036(4) 0.1119(3) 0.1763(3) 0.0735(14) Uani 1 1 d . U . . .
C013 C -0.1312(4) 0.0512(3) 0.0955(3) 0.0724(14) Uani 1 1 d . U . . .
H013 H -0.1919 0.0490 0.0564 0.087 Uiso 1 1 calc R U . . .
C014 C 0.0063(4) 0.3859(3) 0.5002(3) 0.0688(13) Uani 1 1 d . U . . .
C015 C -0.0844(4) -0.0069(3) 0.0624(3) 0.0745(14) Uani 1 1 d . U . . .
C016 C 0.7682(4) 0.5950(3) 1.1192(3) 0.0824(16) Uani 1 1 d D U . . .
C017 C -0.1638(4) 0.1630(3) 0.1947(3) 0.0768(14) Uani 1 1 d . U . . .
C018 C 0.1783(4) 0.2544(3) 0.4701(3) 0.0878(16) Uani 1 1 d . U . . .
H01A H 0.2347 0.2895 0.4884 0.105 Uiso 1 1 calc R U . . .
H01B H 0.1623 0.2179 0.4121 0.105 Uiso 1 1 calc R U . . .
C019 C 0.7089(5) 0.6862(4) 1.2158(4) 0.098(2) Uani 1 1 d . U . . .
C01A C 0.7813(5) 0.6522(4) 1.1983(3) 0.0885(17) Uani 1 1 d . U . . .
C01B C -0.2040(4) -0.0631(3) -0.0973(3) 0.0832(16) Uani 1 1 d . U . . .
N01C N 0.9378(4) 0.6996(4) 1.3307(3) 0.105(2) Uani 1 1 d . U . . .
C01D C -0.2669(5) -0.0076(3) -0.0916(3) 0.0909(19) Uani 1 1 d . U . . .
C01E C -0.2620(3) 0.1591(3) 0.1379(3) 0.0852(16) Uani 1 1 d D U . . .
H01C H -0.2717 0.1431 0.0780 0.102 Uiso 1 1 calc R U . . .
H01D H -0.2807 0.2114 0.1528 0.102 Uiso 1 1 calc R U . . .
N01F N 0.6543(4) 0.7174(4) 1.2346(3) 0.112(2) Uani 1 1 d . U . . .
C01G C 0.8396(4) 0.5523(3) 1.1049(3) 0.0817(15) Uani 1 1 d . U . . .
C01H C -0.0443(4) 0.3279(3) 0.4181(3) 0.0700(13) Uani 1 1 d . U . . .
C01I C 0.3551(4) 0.5792(3) 0.8781(3) 0.0769(15) Uani 1 1 d . U . . .
C01J C 0.5095(4) 0.5706(3) 0.9538(3) 0.0790(15) Uani 1 1 d . U . . .
C01K C 0.3312(7) 0.3990(7) 0.6288(6) 0.1533(5) Uani 1 1 d . U . . .
H01E H 0.3197 0.3411 0.6028 0.184 Uiso 1 1 calc R U . . .
H01F H 0.3918 0.4143 0.6775 0.184 Uiso 1 1 calc R U . . .
N01L N -0.2511(5) -0.1596(3) -0.2547(3) 0.123(2) Uani 1 1 d . U . . .
C01M C 0.7045(5) 0.5038(4) 0.9786(4) 0.0869(17) Uani 1 1 d . U . . .
C01N C 0.8521(4) 0.4435(4) 0.9890(3) 0.0853(16) Uani 1 1 d . U . . .
H01N H 0.8248 0.4058 0.9336 0.102 Uiso 1 1 calc R U . . .
C01O C 0.4337(5) 0.6687(3) 1.0372(3) 0.0859(17) Uani 1 1 d . U . . .
H01G H 0.4676 0.6514 1.0864 0.103 Uiso 1 1 calc R U . . .
H01H H 0.3705 0.6685 1.0298 0.103 Uiso 1 1 calc R U . . .
C01P C 0.8003(5) 0.4965(4) 1.0204(4) 0.0851(16) Uani 1 1 d . U . . .
C01Q C 0.4340(4) 0.6087(3) 0.9579(3) 0.0782(15) Uani 1 1 d . U . . .
C01R C 0.8681(5) 0.6769(4) 1.2700(4) 0.0930(19) Uani 1 1 d . U . . .
C01S C 0.9338(5) 0.5554(4) 1.1564(4) 0.0920(17) Uani 1 1 d . U . . .
H01S H 0.9625 0.5924 1.2121 0.110 Uiso 1 1 calc R U . . .
C01T C 0.9433(5) 0.4481(4) 1.0414(4) 0.0942(4) Uani 1 1 d . U . . .
C01U C 0.9833(5) 0.5035(4) 1.1241(4) 0.0977(4) Uani 1 1 d . U . . .
C01V C 0.4780(6) 0.8114(4) 1.1438(4) 0.109(2) Uani 1 1 d . U . . .
H01I H 0.4156 0.8201 1.1346 0.130 Uiso 1 1 calc R U . . .
H01J H 0.5010 0.7854 1.1873 0.130 Uiso 1 1 calc R U . . .
C01W C 0.4752(5) 0.7548(4) 1.0583(4) 0.0971(19) Uani 1 1 d . U . . .
H01K H 0.4389 0.7742 1.0114 0.117 Uiso 1 1 calc R U . . .
H01L H 0.5374 0.7553 1.0627 0.117 Uiso 1 1 calc R U . . .
C01X C 0.1951(6) 0.2061(4) 0.5323(4) 0.116(2) Uani 1 1 d . U . . .
H01X H 0.2205 0.2459 0.5907 0.140 Uiso 1 1 calc R U . . .
C01Y C -0.2279(5) -0.1161(4) -0.1829(4) 0.095(2) Uani 1 1 d . U . . .
C01Z C 0.5356(7) 0.8897(4) 1.1775(4) 0.124(2) Uani 1 1 d . U . . .
H01M H 0.5070 0.9189 1.1378 0.149 Uiso 1 1 calc R U . . .
H01O H 0.5951 0.8807 1.1777 0.149 Uiso 1 1 calc R U . . .
C020 C -0.3195(3) 0.0984(4) 0.1494(4) 0.137(3) Uani 1 1 d D U . . .
H02A H -0.3171 0.1182 0.2069 0.164 Uiso 1 1 calc R U . . .
H02B H -0.2951 0.0480 0.1427 0.164 Uiso 1 1 calc R U . . .
C021 C 0.1075(7) 0.1596(5) 0.5219(5) 0.130(2) Uani 1 1 d . U . . .
H02C H 0.0791 0.1208 0.4638 0.156 Uiso 1 1 calc R U . . .
H02D H 0.0646 0.1972 0.5260 0.156 Uiso 1 1 calc R U . . .
C022 C 0.3262(7) 0.4413(7) 0.5563(5) 0.1551(4) Uani 1 1 d D U . . .
H022 H 0.2653 0.4277 0.5067 0.186 Uiso 1 1 calc R U . . .
C023 C 0.2722(7) 0.1578(5) 0.5292(5) 0.150(3) Uani 1 1 d . U . . .
H02E H 0.3236 0.1936 0.5378 0.179 Uiso 1 1 calc R U . . .
H02F H 0.2931 0.1372 0.5772 0.179 Uiso 1 1 calc R U . . .
C024 C 0.1186(8) 0.1145(6) 0.5867(5) 0.151(3) Uani 1 1 d . U . . .
H02G H 0.1453 0.0668 0.5703 0.181 Uiso 1 1 calc R U . . .
H02H H 0.1635 0.1484 0.6435 0.181 Uiso 1 1 calc R U . . .
C026 C -0.4197(3) 0.0854(6) 0.0805(4) 0.2307(11) Uani 1 1 d D U . . .
H02I H -0.4268 0.1217 0.0479 0.277 Uiso 1 1 calc R U . . .
H02J H -0.4368 0.0309 0.0405 0.277 Uiso 1 1 calc R U . . .
C027 C 0.3501(6) 0.5246(6) 0.6008(6) 0.1578(4) Uani 1 1 d D U . . .
H02K H 0.4037 0.5330 0.6555 0.189 Uiso 1 1 calc R U . . .
H02L H 0.2999 0.5432 0.6145 0.189 Uiso 1 1 calc R U . . .
C02A C 0.0359(9) 0.0893(6) 0.5961(6) 0.162(3) Uani 1 1 d . U . . .
H02M H 0.0131 0.1365 0.6204 0.195 Uiso 1 1 calc R U . . .
H02N H -0.0123 0.0594 0.5393 0.195 Uiso 1 1 calc R U . . .
C02D C 0.6160(10) 1.0140(5) 1.2963(4) 0.184(3) Uani 1 1 d D U . . .
H02O H 0.5816 1.0504 1.2685 0.220 Uiso 1 1 calc R U . . .
H02P H 0.6614 0.9998 1.2739 0.220 Uiso 1 1 calc R U . . .
C02E C 0.4029(8) 0.4010(9) 0.5302(7) 0.187(3) Uani 1 1 d . U . . .
H02Q H 0.4043 0.3466 0.5315 0.224 Uiso 1 1 calc R U . . .
H02R H 0.4637 0.4321 0.5674 0.224 Uiso 1 1 calc R U . . .
C02I C 0.3712(2) 0.57755(7) 0.55741(13) 0.1600(4) Uani 1 1 d D U . . .
H02S H 0.3152 0.5819 0.5106 0.192 Uiso 1 1 calc R U . . .
H02T H 0.4137 0.5557 0.5337 0.192 Uiso 1 1 calc R U . . .
C02K C 0.3267(9) 0.0443(7) 0.4460(8) 0.225(4) Uani 1 1 d . U . . .
H02U H 0.3508 0.0240 0.4942 0.270 Uiso 1 1 calc R U . . .
H02V H 0.3760 0.0790 0.4496 0.270 Uiso 1 1 calc R U . . .
C02L C 0.29317(10) 0.3791(2) 0.26194(13) 0.297(4) Uani 1 1 d D U . . .
H02W H 0.2995 0.4361 0.2710 0.356 Uiso 1 1 calc R U . . .
H02X H 0.3453 0.3583 0.2532 0.356 Uiso 1 1 calc R U . . .
C11 C 0.4145(6) 0.6593(4) 0.6268(4) 0.1618(5) Uani 1 1 d D U . . .
H11A H 0.4673 0.6537 0.6757 0.194 Uiso 1 1 calc R U . . .
H11B H 0.3701 0.6824 0.6472 0.194 Uiso 1 1 calc R U . . .
C14 C 0.0565(11) 0.0387(8) 0.6529(7) 0.198(5) Uani 1 1 d . U . . .
H14A H 0.0947 0.0712 0.7119 0.297 Uiso 1 1 calc R U . . .
H14B H 0.0883 -0.0035 0.6346 0.297 Uiso 1 1 calc R U . . .
H14C H -0.0001 0.0160 0.6489 0.297 Uiso 1 1 calc R U . . .
C1AA C 0.2898(10) 0.3638(10) 0.3417(5) 0.267(4) Uani 1 1 d D U . . .
H1AA H 0.2323 0.3789 0.3429 0.320 Uiso 1 1 calc R U . . .
H1AB H 0.2856 0.3065 0.3303 0.320 Uiso 1 1 calc R U . . .
C4AA C 0.7439(12) 1.1245(9) 1.4165(9) 0.224(4) Uani 1 1 d . U . . .
H4AA H 0.7266 1.1534 1.3755 0.269 Uiso 1 1 calc R U . . .
H4AB H 0.7986 1.1013 1.4175 0.269 Uiso 1 1 calc R U . . .
C47 C 0.3651(2) 0.40314(7) 0.43188(13) 0.240(4) Uani 1 1 d D U . . .
H47A H 0.3590 0.4593 0.4408 0.288 Uiso 1 1 calc R U . . .
H47B H 0.4199 0.3968 0.4219 0.288 Uiso 1 1 calc R U . . .
C5 C 0.8223(11) 1.2587(9) 1.5268(8) 0.200(4) Uani 1 1 d . U . . .
H5A H 0.7929 1.2835 1.4830 0.240 Uiso 1 1 calc R U . . .
H5B H 0.8824 1.2486 1.5292 0.240 Uiso 1 1 calc R U . . .
C1 C 0.7633(12) 1.1807(7) 1.5051(8) 0.219(4) Uani 1 1 d D U . . .
H1A H 0.7950 1.1552 1.5478 0.263 Uiso 1 1 calc R U . . .
H1B H 0.7055 1.1922 1.5077 0.263 Uiso 1 1 calc R U . . .
C2 C 0.20222(10) 0.3357(2) 0.18259(13) 0.321(5) Uani 1 1 d D U . . .
H2A H 0.2074 0.2802 0.1577 0.386 Uiso 1 1 calc DR U . . .
H2B H 0.1521 0.3372 0.1995 0.386 Uiso 1 1 calc R U . . .
C6 C 0.8325(10) 1.3142(7) 1.6161(7) 0.193(5) Uani 1 1 d D U . . .
H6A H 0.8965 1.3351 1.6531 0.289 Uiso 1 1 calc R U . . .
H6B H 0.8095 1.2842 1.6419 0.289 Uiso 1 1 calc R U . . .
H6C H 0.7981 1.3576 1.6087 0.289 Uiso 1 1 calc R U . . .
C15 C 0.1835(4) 0.3793(3) 0.1161(3) 0.388(11) Uani 1 1 d D U . . .
H15A H 0.1268 0.4010 0.1065 0.583 Uiso 1 1 calc R U . . .
H15B H 0.1786 0.3421 0.0625 0.583 Uiso 1 1 calc R U . . .
H15C H 0.2332 0.4219 0.1380 0.583 Uiso 1 1 calc R U . . .
C67 C 0.2822(8) -0.0328(6) 0.3498(10) 0.263(4) Uani 1 1 d D U . . .
H67A H 0.2319 -0.0664 0.3461 0.315 Uiso 1 1 calc R U . . .
H67B H 0.2585 -0.0120 0.3020 0.315 Uiso 1 1 calc R U . . .
C9 C 0.4451(4) 0.7143(3) 0.5885(4) 0.1648(7) Uani 1 1 d D U . . .
H9A H 0.4824 0.7622 0.6343 0.247 Uiso 1 1 calc R U . . .
H9B H 0.3918 0.7281 0.5479 0.247 Uiso 1 1 calc R U . . .
H9C H 0.4804 0.6872 0.5594 0.247 Uiso 1 1 calc R U . . .
C77 C 0.3588(9) -0.0819(7) 0.3444(12) 0.301(5) Uani 1 1 d D U . . .
H77A H 0.3995 -0.0830 0.4016 0.361 Uiso 1 1 calc R U . . .
H77B H 0.3949 -0.0574 0.3235 0.361 Uiso 1 1 calc R U . . .
C20 C 0.6677(11) 1.0605(7) 1.3898(7) 0.209(4) Uani 1 1 d D U . . .
H20A H 0.6237 1.0847 1.4102 0.250 Uiso 1 1 calc R U . . .
H20B H 0.6930 1.0229 1.4200 0.250 Uiso 1 1 calc R U . . .
C70 C 0.3157(14) -0.1675(6) 0.2825(12) 0.341(10) Uani 1 1 d D U . . .
H70A H 0.3510 -0.1871 0.2506 0.512 Uiso 1 1 calc R U . . .
H70B H 0.2535 -0.1675 0.2429 0.512 Uiso 1 1 calc R U . . .
H70C H 0.3157 -0.2014 0.3153 0.512 Uiso 1 1 calc R U . . .
C4 C -0.4809(3) 0.1020(4) 0.1287(4) 0.2771(9) Uani 1 1 d D U . . .
H4A H -0.4499 0.0960 0.1853 0.333 Uiso 1 1 calc R U . . .
H4B H -0.5386 0.0655 0.0959 0.333 Uiso 1 1 calc R U . . .
C3 C -0.6895(5) 0.2643(4) 0.0066(3) 0.339(2) Uani 1 1 d D U . . .
H3A H -0.6482 0.2483 -0.0204 0.407 Uiso 1 1 calc R U . . .
H3B H -0.6918 0.3204 0.0123 0.407 Uiso 1 1 calc R U . . .
C19 C -0.4987(6) 0.1910(5) 0.1379(9) 0.2965(16) Uani 1 1 d D U . . .
H19A H -0.4727 0.2248 0.1983 0.356 Uiso 1 1 calc R U . . .
H19B H -0.4730 0.2132 0.1074 0.356 Uiso 1 1 calc R U . . .
C7 C -0.6041(6) 0.1822(3) 0.0960(6) 0.3110(13) Uani 1 1 d D U . . .
H7A H -0.6289 0.1596 0.1269 0.373 Uiso 1 1 calc R U . . .
H7B H -0.6292 0.1473 0.0361 0.373 Uiso 1 1 calc R U . . .
C12 C -0.6293(4) 0.2687(4) 0.1012(4) 0.3223(12) Uani 1 1 d D U . . .
H12A H -0.6633 0.2842 0.1359 0.387 Uiso 1 1 calc R U . . .
H12B H -0.5739 0.3074 0.1269 0.387 Uiso 1 1 calc R U . . .
C10 C -1.0110(6) 0.2022(11) -0.1980(10) 0.290(7) Uani 1 1 d D U . . .
H10A H -1.0498 0.1794 -0.1791 0.436 Uiso 1 1 calc R U . . .
H10B H -1.0213 0.1684 -0.2550 0.436 Uiso 1 1 calc R U . . .
H10C H -1.0255 0.2544 -0.1995 0.436 Uiso 1 1 calc R U . . .
C17 C 0.5511(9) 0.9405(5) 1.2653(5) 0.152(3) Uani 1 1 d . U . . .
H17A H 0.4927 0.9547 1.2647 0.182 Uiso 1 1 calc R U . . .
H17B H 0.5753 0.9105 1.3049 0.182 Uiso 1 1 calc R U . . .
C8 C -0.7953(4) 0.2191(5) -0.0768(5) 0.323(4) Uani 1 1 d D U . . .
H8A H -0.7783 0.2124 -0.1241 0.388 Uiso 1 1 calc R U . . .
H8B H -0.7934 0.1667 -0.0700 0.388 Uiso 1 1 calc R U . . .
C13 C -0.9091(4) 0.2092(10) -0.1345(7) 0.298(5) Uani 1 1 d D U . . .
H13A H -0.9196 0.1588 -0.1265 0.357 Uiso 1 1 calc R U . . .
H13B H -0.9164 0.2483 -0.0873 0.357 Uiso 1 1 calc R U . . .
C60 C 0.2471(8) 0.0897(6) 0.4477(7) 0.181(3) Uani 1 1 d . U . . .
H60A H 0.2248 0.1098 0.3993 0.218 Uiso 1 1 calc R U . . .
H60B H 0.1971 0.0527 0.4399 0.218 Uiso 1 1 calc R U . . .
Br1 Br 1.10678(12) 0.51944(10) 1.19329(10) 0.1085(4) Uani 0.5 1 d . U P B 2
Cl12 Cl 1.0155(2) 0.3755(2) 1.0062(2) 0.0914(5) Uani 0.5 1 d . U P C 2
Cl5 Cl 0.19677(4) -0.24407(5) 0.01284(9) 0.0783(8) Uani 0.5 1 d D U P A 2
Br1A Br 0.02033(8) -0.30868(5) -0.17169(5) 0.0808(4) Uani 0.5 1 d D U P D 2
Cl1B Cl 0.02059(18) -0.30866(11) -0.17241(12) 0.0780(7) Uani 0.5 1 d . U P D 3


_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
Br02 C00K 1.8922(17) . ?
Br03 C01T 1.893(7) . ?
Cl04 C01U 1.874(8) . ?
S005 C00V 1.699(5) . ?
S005 C012 1.775(5) . ?
S006 C00S 1.732(4) . ?
S006 C01I 1.737(6) . ?
S007 C011 1.752(5) . ?
S007 C01H 1.732(5) . ?
S008 N00B 1.638(4) . ?
S008 N00C 1.608(4) . ?
S009 C00U 1.716(6) . ?
S009 C01J 1.759(5) . ?
O C00P 1.244(5) . ?
N00B C00I 1.286(7) . ?
N00C C00G 1.328(6) . ?
O00D C01M 1.246(6) . ?
N00E C00M 1.409(5) . ?
N00E C00X 1.346(6) . ?
N00E C018 1.474(7) . ?
N00F C00L 1.394(7) . ?
N00F C00T 1.415(5) . ?
N00F C01K 1.482(11) . ?
C00G C00H 1.398(7) . ?
C00G C00I 1.444(5) . ?
C00H C00L 1.427(7) . ?
C00H C00S 1.427(6) . ?
C00I C014 1.430(7) . ?
C00J C00K 1.3496(15) . ?
C00J C010 1.425(6) . ?
C00J Br1A 1.8010(9) . ?
C00J Cl1B 1.810(2) . ?
C00K C00Y 1.3718(18) . ?
C00K Cl5 1.7994(8) . ?
C00L C00M 1.447(6) . ?
C00M C014 1.397(7) . ?
C00N C00P 1.470(7) . ?
C00N C00W 1.387(6) . ?
C00N C00Y 1.400(6) . ?
N00O C01D 1.165(9) . ?
C00P C015 1.436(8) . ?
C00Q C00W 1.499(8) . ?
C00Q C015 1.473(6) . ?
C00Q C01B 1.371(7) . ?
C00R C00Z 1.364(9) . ?
C00R C016 1.475(7) . ?
C00R C01M 1.472(9) . ?
C00S C00T 1.370(8) . ?
C00T C00U 1.393(7) . ?
C00U C01I 1.413(7) . ?
C00V C00X 1.436(5) . ?
C00V C011 1.406(7) . ?
C00W C010 1.386(6) . ?
C00X C01H 1.395(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C01J 1.421(7) . ?
C010 H010 0.9300 . ?
C011 C017 1.412(6) . ?
C012 C013 1.408(6) . ?
C012 C017 1.399(8) . ?
C013 H013 0.9300 . ?
C013 C015 1.408(7) . ?
C014 C01H 1.406(5) . ?
C016 C01A 1.404(8) . ?
C016 C01G 1.446(9) . ?
C017 C01E 1.473(7) . ?
C018 H01A 0.9700 . ?
C018 H01B 0.9700 . ?
C018 C01X 1.545(10) . ?
C019 C01A 1.419(11) . ?
C019 N01F 1.153(10) . ?
C01A C01R 1.404(8) . ?
C01B C01D 1.427(9) . ?
C01B C01Y 1.424(7) . ?
N01C C01R 1.154(8) . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01E C020 1.527(7) . ?
C01G C01P 1.406(7) . ?
C01G C01S 1.404(9) . ?
C01I C01Q 1.407(7) . ?
C01J C01Q 1.409(9) . ?
C01K H01E 0.9700 . ?
C01K H01F 0.9700 . ?
C01K C022 1.664(16) . ?
N01L C01Y 1.181(7) . ?
C01M C01P 1.437(9) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.403(10) . ?
C01N C01T 1.364(9) . ?
C01O H01G 0.9700 . ?
C01O H01H 0.9700 . ?
C01O C01Q 1.499(7) . ?
C01O C01W 1.531(9) . ?
C01S H01S 0.9300 . ?
C01S C01U 1.370(10) . ?
C01T C01U 1.382(8) . ?
C01T Cl12 1.879(8) . ?
C01U Br1 1.822(7) . ?
C01V H01I 0.9700 . ?
C01V H01J 0.9700 . ?
C01V C01W 1.541(9) . ?
C01V C01Z 1.470(11) . ?
C01W H01K 0.9700 . ?
C01W H01L 0.9700 . ?
C01X H01X 0.9800 . ?
C01X C021 1.541(14) . ?
C01X C023 1.520(13) . ?
C01Z H01M 0.9700 . ?
C01Z H01O 0.9700 . ?
C01Z C17 1.475(11) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C026 1.538(6) . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C024 1.553(13) . ?
C022 H022 0.9800 . ?
C022 C027 1.412(14) . ?
C022 C02E 1.591(16) . ?
C023 H02E 0.9700 . ?
C023 H02F 0.9700 . ?
C023 C60 1.485(11) . ?
C024 H02G 0.9700 . ?
C024 H02H 0.9700 . ?
C024 C02A 1.492(17) . ?
C026 H02I 0.9700 . ?
C026 H02J 0.9700 . ?
C026 C4 1.534(7) . ?
C027 H02K 0.9700 . ?
C027 H02L 0.9700 . ?
C027 C02I 1.502(13) . ?
C02A H02M 0.9700 . ?
C02A H02N 0.9700 . ?
C02A C14 1.491(16) . ?
C02D H02O 0.9700 . ?
C02D H02P 0.9700 . ?
C02D C20 1.482(10) . ?
C02D C17 1.471(15) . ?
C02E H02Q 0.9700 . ?
C02E H02R 0.9700 . ?
C02E C47 1.626(13) . ?
C02I H02S 0.9700 . ?
C02I H02T 0.9700 . ?
C02I C11 1.523(5) . ?
C02K H02U 0.9700 . ?
C02K H02V 0.9700 . ?
C02K C67 1.705(15) . ?
C02K C60 1.521(16) . ?
C02L H02W 0.9700 . ?
C02L H02X 0.9700 . ?
C02L C1AA 1.557(12) . ?
C02L C2 1.5401(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C9 1.529(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C47 1.507(9) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C1 1.501(19) . ?
C4AA C20 1.48(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C1 1.523(19) . ?
C5 C6 1.546(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C15 1.539(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C77 1.530(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C70 1.533(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C19 1.574(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C12 1.546(7) . ?
C3 C8 1.717(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C7 1.530(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C12 1.571(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C13 1.541(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C13 1.667(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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
C00V S005 C012 90.5(2) . . ?
C00S S006 C01I 89.4(2) . . ?
C01H S007 C011 88.9(2) . . ?
N00C S008 N00B 99.1(2) . . ?
C00U S009 C01J 90.3(3) . . ?
C00I N00B S008 107.3(3) . . ?
C00G N00C S008 107.4(3) . . ?
C00M N00E C018 132.5(4) . . ?
C00X N00E C00M 106.1(4) . . ?
C00X N00E C018 120.9(4) . . ?
C00L N00F C00T 106.8(4) . . ?
C00L N00F C01K 131.8(5) . . ?
C00T N00F C01K 118.4(5) . . ?
N00C C00G C00H 128.6(4) . . ?
N00C C00G C00I 112.2(4) . . ?
C00H C00G C00I 119.2(4) . . ?
C00G C00H C00L 122.3(4) . . ?
C00G C00H C00S 131.5(4) . . ?
C00L C00H C00S 106.2(5) . . ?
N00B C00I C00G 114.0(4) . . ?
N00B C00I C014 127.6(4) . . ?
C014 C00I C00G 118.4(5) . . ?
C00K C00J C010 116.81(17) . . ?
C00K C00J Br1A 124.70(8) . . ?
C00K C00J Cl1B 124.73(11) . . ?
C010 C00J Br1A 118.49(16) . . ?
C010 C00J Cl1B 118.46(18) . . ?
C00J C00K Br02 118.75(10) . . ?
C00J C00K C00Y 126.50(9) . . ?
C00J C00K Cl5 117.38(10) . . ?
C00Y C00K Br02 114.75(9) . . ?
C00Y C00K Cl5 116.11(9) . . ?
N00F C00L C00H 109.0(4) . . ?
N00F C00L C00M 132.3(4) . . ?
C00H C00L C00M 118.6(5) . . ?
N00E C00M C00L 132.5(5) . . ?
C014 C00M N00E 108.7(4) . . ?
C014 C00M C00L 118.8(4) . . ?
C00W C00N C00P 109.2(5) . . ?
C00W C00N C00Y 123.1(4) . . ?
C00Y C00N C00P 127.7(4) . . ?
O C00P C00N 124.5(5) . . ?
O C00P C015 127.6(5) . . ?
C015 C00P C00N 107.9(4) . . ?
C015 C00Q C00W 105.7(4) . . ?
C01B C00Q C00W 124.5(4) . . ?
C01B C00Q C015 129.8(5) . . ?
C00Z C00R C016 127.6(5) . . ?
C00Z C00R C01M 128.0(5) . . ?
C01M C00R C016 104.4(5) . . ?
C00H C00S S006 138.8(4) . . ?
C00T C00S S006 113.0(3) . . ?
C00T C00S C00H 108.2(4) . . ?
C00S C00T N00F 109.8(4) . . ?
C00S C00T C00U 114.2(4) . . ?
C00U C00T N00F 136.0(5) . . ?
C00T C00U S009 137.0(4) . . ?
C00T C00U C01I 110.1(5) . . ?
C01I C00U S009 112.8(4) . . ?
C00X C00V S005 136.5(4) . . ?
C011 C00V S005 113.1(3) . . ?
C011 C00V C00X 110.4(4) . . ?
C00N C00W C00Q 109.0(4) . . ?
C010 C00W C00N 118.5(5) . . ?
C010 C00W C00Q 132.6(4) . . ?
N00E C00X C00V 136.4(5) . . ?
N00E C00X C01H 112.0(4) . . ?
C01H C00X C00V 111.6(4) . . ?
C00K C00Y C00N 114.74(19) . . ?
C00K C00Y H00Y 122.6 . . ?
C00N C00Y H00Y 122.6 . . ?
C00R C00Z H00Z 113.0 . . ?
C00R C00Z C01J 134.0(5) . . ?
C01J C00Z H00Z 113.0 . . ?
C00J C010 H010 119.9 . . ?
C00W C010 C00J 120.3(4) . . ?
C00W C010 H010 119.9 . . ?
C00V C011 S007 114.3(3) . . ?
C00V C011 C017 113.2(4) . . ?
C017 C011 S007 132.5(4) . . ?
C013 C012 S005 125.9(4) . . ?
C017 C012 S005 112.1(3) . . ?
C017 C012 C013 121.9(5) . . ?
C012 C013 H013 113.9 . . ?
C012 C013 C015 132.2(5) . . ?
C015 C013 H013 113.9 . . ?
C00M C014 C00I 122.5(4) . . ?
C00M C014 C01H 107.5(4) . . ?
C01H C014 C00I 129.8(5) . . ?
C00P C015 C00Q 108.2(4) . . ?
C013 C015 C00P 127.9(4) . . ?
C013 C015 C00Q 123.8(5) . . ?
C01A C016 C00R 126.7(6) . . ?
C01A C016 C01G 124.2(5) . . ?
C01G C016 C00R 109.0(5) . . ?
C011 C017 C01E 122.2(5) . . ?
C012 C017 C011 111.1(5) . . ?
C012 C017 C01E 126.7(4) . . ?
N00E C018 H01A 109.3 . . ?
N00E C018 H01B 109.3 . . ?
N00E C018 C01X 111.6(6) . . ?
H01A C018 H01B 108.0 . . ?
C01X C018 H01A 109.3 . . ?
C01X C018 H01B 109.3 . . ?
N01F C019 C01A 175.6(6) . . ?
C016 C01A C019 124.0(5) . . ?
C01R C01A C016 122.1(7) . . ?
C01R C01A C019 113.7(5) . . ?
C00Q C01B C01D 123.0(4) . . ?
C00Q C01B C01Y 122.6(6) . . ?
C01Y C01B C01D 114.2(5) . . ?
N00O C01D C01B 175.0(5) . . ?
C017 C01E H01C 109.8 . . ?
C017 C01E H01D 109.8 . . ?
C017 C01E C020 109.2(5) . . ?
H01C C01E H01D 108.3 . . ?
C020 C01E H01C 109.8 . . ?
C020 C01E H01D 109.8 . . ?
C01P C01G C016 108.4(5) . . ?
C01S C01G C016 133.8(5) . . ?
C01S C01G C01P 117.7(6) . . ?
C00X C01H S007 114.7(3) . . ?
C00X C01H C014 105.6(4) . . ?
C014 C01H S007 139.7(4) . . ?
C00U C01I S006 113.3(4) . . ?
C01Q C01I S006 133.6(4) . . ?
C01Q C01I C00U 113.0(5) . . ?
C00Z C01J S009 125.5(5) . . ?
C01Q C01J S009 112.7(4) . . ?
C01Q C01J C00Z 121.8(5) . . ?
N00F C01K H01E 110.1 . . ?
N00F C01K H01F 110.1 . . ?
N00F C01K C022 107.9(8) . . ?
H01E C01K H01F 108.4 . . ?
C022 C01K H01E 110.1 . . ?
C022 C01K H01F 110.1 . . ?
O00D C01M C00R 125.9(6) . . ?
O00D C01M C01P 124.8(6) . . ?
C01P C01M C00R 109.2(5) . . ?
C01P C01N H01N 120.6 . . ?
C01T C01N H01N 120.6 . . ?
C01T C01N C01P 118.8(5) . . ?
H01G C01O H01H 107.5 . . ?
C01Q C01O H01G 108.4 . . ?
C01Q C01O H01H 108.4 . . ?
C01Q C01O C01W 115.4(6) . . ?
C01W C01O H01G 108.4 . . ?
C01W C01O H01H 108.4 . . ?
C01G C01P C01M 108.9(6) . . ?
C01N C01P C01G 121.5(6) . . ?
C01N C01P C01M 129.5(5) . . ?
C01I C01Q C01J 111.0(5) . . ?
C01I C01Q C01O 123.2(6) . . ?
C01J C01Q C01O 125.6(5) . . ?
N01C C01R C01A 177.0(8) . . ?
C01G C01S H01S 120.2 . . ?
C01U C01S C01G 119.7(5) . . ?
C01U C01S H01S 120.2 . . ?
C01N C01T Br03 116.7(4) . . ?
C01N C01T C01U 120.3(7) . . ?
C01N C01T Cl12 121.2(5) . . ?
C01U C01T Br03 123.0(5) . . ?
C01U C01T Cl12 118.4(5) . . ?
Cl12 C01T Br03 4.72(11) . . ?
C01S C01U Cl04 124.1(5) . . ?
C01S C01U C01T 121.9(6) . . ?
C01S C01U Br1 115.4(5) . . ?
C01T C01U Cl04 113.7(6) . . ?
C01T C01U Br1 122.4(6) . . ?
Br1 C01U Cl04 13.44(15) . . ?
H01I C01V H01J 107.6 . . ?
C01W C01V H01I 108.7 . . ?
C01W C01V H01J 108.7 . . ?
C01Z C01V H01I 108.7 . . ?
C01Z C01V H01J 108.7 . . ?
C01Z C01V C01W 114.4(7) . . ?
C01O C01W C01V 112.2(6) . . ?
C01O C01W H01K 109.2 . . ?
C01O C01W H01L 109.2 . . ?
C01V C01W H01K 109.2 . . ?
C01V C01W H01L 109.2 . . ?
H01K C01W H01L 107.9 . . ?
C018 C01X H01X 105.6 . . ?
C021 C01X C018 115.1(6) . . ?
C021 C01X H01X 105.6 . . ?
C023 C01X C018 107.8(8) . . ?
C023 C01X H01X 105.6 . . ?
C023 C01X C021 116.2(7) . . ?
N01L C01Y C01B 177.5(8) . . ?
C01V C01Z H01M 108.4 . . ?
C01V C01Z H01O 108.4 . . ?
C01V C01Z C17 115.7(9) . . ?
H01M C01Z H01O 107.4 . . ?
C17 C01Z H01M 108.4 . . ?
C17 C01Z H01O 108.4 . . ?
C01E C020 H02A 109.9 . . ?
C01E C020 H02B 109.9 . . ?
C01E C020 C026 108.7(6) . . ?
H02A C020 H02B 108.3 . . ?
C026 C020 H02A 109.9 . . ?
C026 C020 H02B 109.9 . . ?
C01X C021 H02C 107.9 . . ?
C01X C021 H02D 107.9 . . ?
C01X C021 C024 117.7(8) . . ?
H02C C021 H02D 107.2 . . ?
C024 C021 H02C 107.9 . . ?
C024 C021 H02D 107.9 . . ?
C01K C022 H022 112.0 . . ?
C027 C022 C01K 106.4(8) . . ?
C027 C022 H022 112.0 . . ?
C027 C022 C02E 114.0(9) . . ?
C02E C022 C01K 99.7(9) . . ?
C02E C022 H022 112.0 . . ?
C01X C023 H02E 108.5 . . ?
C01X C023 H02F 108.5 . . ?
H02E C023 H02F 107.5 . . ?
C60 C023 C01X 115.1(7) . . ?
C60 C023 H02E 108.5 . . ?
C60 C023 H02F 108.5 . . ?
C021 C024 H02G 107.5 . . ?
C021 C024 H02H 107.5 . . ?
H02G C024 H02H 107.0 . . ?
C02A C024 C021 119.3(10) . . ?
C02A C024 H02G 107.5 . . ?
C02A C024 H02H 107.5 . . ?
C020 C026 H02I 110.3 . . ?
C020 C026 H02J 110.3 . . ?
H02I C026 H02J 108.5 . . ?
C4 C026 C020 107.1(5) . . ?
C4 C026 H02I 110.3 . . ?
C4 C026 H02J 110.3 . . ?
C022 C027 H02K 107.6 . . ?
C022 C027 H02L 107.6 . . ?
C022 C027 C02I 118.7(8) . . ?
H02K C027 H02L 107.1 . . ?
C02I C027 H02K 107.6 . . ?
C02I C027 H02L 107.6 . . ?
C024 C02A H02M 109.1 . . ?
C024 C02A H02N 109.1 . . ?
H02M C02A H02N 107.9 . . ?
C14 C02A C024 112.3(11) . . ?
C14 C02A H02M 109.1 . . ?
C14 C02A H02N 109.1 . . ?
H02O C02D H02P 106.7 . . ?
C20 C02D H02O 106.8 . . ?
C20 C02D H02P 106.8 . . ?
C17 C02D H02O 106.8 . . ?
C17 C02D H02P 106.8 . . ?
C17 C02D C20 122.0(10) . . ?
C022 C02E H02Q 111.8 . . ?
C022 C02E H02R 111.8 . . ?
C022 C02E C47 100.0(8) . . ?
H02Q C02E H02R 109.5 . . ?
C47 C02E H02Q 111.8 . . ?
C47 C02E H02R 111.8 . . ?
C027 C02I H02S 110.4 . . ?
C027 C02I H02T 110.4 . . ?
C027 C02I C11 106.6(5) . . ?
H02S C02I H02T 108.6 . . ?
C11 C02I H02S 110.4 . . ?
C11 C02I H02T 110.4 . . ?
H02U C02K H02V 108.7 . . ?
C67 C02K H02U 110.6 . . ?
C67 C02K H02V 110.6 . . ?
C60 C02K H02U 110.6 . . ?
C60 C02K H02V 110.6 . . ?
C60 C02K C67 105.9(9) . . ?
H02W C02L H02X 108.5 . . ?
C1AA C02L H02W 110.3 . . ?
C1AA C02L H02X 110.3 . . ?
C2 C02L H02W 110.3 . . ?
C2 C02L H02X 110.3 . . ?
C2 C02L C1AA 107.2(5) . . ?
C02I C11 H11A 109.8 . . ?
C02I C11 H11B 109.8 . . ?
C02I C11 C9 109.3(5) . . ?
H11A C11 H11B 108.3 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
C02A C14 H14A 109.5 . . ?
C02A C14 H14B 109.5 . . ?
C02A C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C02L C1AA H1AA 107.0 . . ?
C02L C1AA H1AB 107.0 . . ?
H1AA C1AA H1AB 106.7 . . ?
C47 C1AA C02L 121.3(11) . . ?
C47 C1AA H1AA 107.0 . . ?
C47 C1AA H1AB 107.0 . . ?
H4AA C4AA H4AB 108.3 . . ?
C1 C4AA H4AA 110.0 . . ?
C1 C4AA H4AB 110.0 . . ?
C20 C4AA H4AA 110.0 . . ?
C20 C4AA H4AB 110.0 . . ?
C20 C4AA C1 108.7(15) . . ?
C02E C47 H47A 101.5 . . ?
C02E C47 H47B 101.5 . . ?
C1AA C47 C02E 141.9(8) . . ?
C1AA C47 H47A 101.5 . . ?
C1AA C47 H47B 101.5 . . ?
H47A C47 H47B 104.6 . . ?
H5A C5 H5B 108.5 . . ?
C1 C5 H5A 110.3 . . ?
C1 C5 H5B 110.3 . . ?
C1 C5 C6 107.2(13) . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C4AA C1 C5 111.3(15) . . ?
C4AA C1 H1A 109.4 . . ?
C4AA C1 H1B 109.4 . . ?
C5 C1 H1A 109.4 . . ?
C5 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C02L C2 H2A 110.2 . . ?
C02L C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C15 C2 C02L 107.5(3) . . ?
C15 C2 H2A 110.2 . . ?
C15 C2 H2B 110.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C02K C67 H67A 110.0 . . ?
C02K C67 H67B 110.0 . . ?
H67A C67 H67B 108.3 . . ?
C77 C67 C02K 108.6(9) . . ?
C77 C67 H67A 110.0 . . ?
C77 C67 H67B 110.0 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C67 C77 H77A 109.8 . . ?
C67 C77 H77B 109.8 . . ?
C67 C77 C70 109.4(11) . . ?
H77A C77 H77B 108.2 . . ?
C70 C77 H77A 109.8 . . ?
C70 C77 H77B 109.8 . . ?
C02D C20 H20A 107.7 . . ?
C02D C20 H20B 107.7 . . ?
C4AA C20 C02D 118.4(13) . . ?
C4AA C20 H20A 107.7 . . ?
C4AA C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C77 C70 H70A 109.5 . . ?
C77 C70 H70B 109.5 . . ?
C77 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C026 C4 H4A 110.7 . . ?
C026 C4 H4B 110.7 . . ?
C026 C4 C19 105.3(7) . . ?
H4A C4 H4B 108.8 . . ?
C19 C4 H4A 110.7 . . ?
C19 C4 H4B 110.7 . . ?
H3A C3 H3B 104.8 . . ?
C12 C3 H3A 102.2 . . ?
C12 C3 H3B 102.2 . . ?
C12 C3 C8 139.4(7) . . ?
C8 C3 H3A 102.2 . . ?
C8 C3 H3B 102.2 . . ?
C4 C19 H19A 111.3 . . ?
C4 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
C7 C19 C4 102.5(6) . . ?
C7 C19 H19A 111.3 . . ?
C7 C19 H19B 111.3 . . ?
C19 C7 H7A 110.4 . . ?
C19 C7 H7B 110.4 . . ?
C19 C7 C12 106.5(6) . . ?
H7A C7 H7B 108.6 . . ?
C12 C7 H7A 110.4 . . ?
C12 C7 H7B 110.4 . . ?
C3 C12 C7 105.8(5) . . ?
C3 C12 H12A 110.6 . . ?
C3 C12 H12B 110.6 . . ?
C7 C12 H12A 110.6 . . ?
C7 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
C01Z C17 H17A 109.3 . . ?
C01Z C17 H17B 109.3 . . ?
C02D C17 C01Z 111.6(10) . . ?
C02D C17 H17A 109.3 . . ?
C02D C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C3 C8 H8A 97.4 . . ?
C3 C8 H8B 97.4 . . ?
H8A C8 H8B 103.6 . . ?
C13 C8 C3 156.0(7) . . ?
C13 C8 H8A 97.4 . . ?
C13 C8 H8B 97.4 . . ?
C10 C13 C8 171.8(14) . . ?
C10 C13 H13A 92.6 . . ?
C10 C13 H13B 92.6 . . ?
C8 C13 H13A 92.6 . . ?
C8 C13 H13B 92.6 . . ?
H13A C13 H13B 103.0 . . ?
C023 C60 C02K 113.6(8) . . ?
C023 C60 H60A 108.8 . . ?
C023 C60 H60B 108.8 . . ?
C02K C60 H60A 108.8 . . ?
C02K C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?

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
Br02 C00K C00Y C00N -179.6(3) . . . . ?
Br03 C01T C01U Cl04 -3.0(9) . . . . ?
Br03 C01T C01U C01S -177.6(6) . . . . ?
Br03 C01T C01U Br1 8.7(10) . . . . ?
S005 C00V C00X N00E 0.7(12) . . . . ?
S005 C00V C00X C01H 180.0(5) . . . . ?
S005 C00V C011 S007 179.7(3) . . . . ?
S005 C00V C011 C017 -2.5(7) . . . . ?
S005 C012 C013 C015 4.2(10) . . . . ?
S005 C012 C017 C011 -0.1(7) . . . . ?
S005 C012 C017 C01E -179.4(5) . . . . ?
S006 C00S C00T N00F 179.1(4) . . . . ?
S006 C00S C00T C00U 0.5(7) . . . . ?
S006 C01I C01Q C01J 177.1(5) . . . . ?
S006 C01I C01Q C01O 1.0(10) . . . . ?
S007 C011 C017 C012 178.9(5) . . . . ?
S007 C011 C017 C01E -1.8(10) . . . . ?
S008 N00B C00I C00G 1.1(6) . . . . ?
S008 N00B C00I C014 178.3(5) . . . . ?
S008 N00C C00G C00H 178.5(5) . . . . ?
S008 N00C C00G C00I 0.7(6) . . . . ?
S009 C00U C01I S006 -178.6(3) . . . . ?
S009 C00U C01I C01Q -1.6(7) . . . . ?
S009 C01J C01Q C01I 0.2(7) . . . . ?
S009 C01J C01Q C01O 176.2(5) . . . . ?
O C00P C015 C00Q 177.6(6) . . . . ?
O C00P C015 C013 -4.5(11) . . . . ?
N00B S008 N00C C00G -0.1(4) . . . . ?
N00B C00I C014 C00M -176.7(6) . . . . ?
N00B C00I C014 C01H -1.7(10) . . . . ?
N00C S008 N00B C00I -0.6(4) . . . . ?
N00C C00G C00H C00L 179.8(6) . . . . ?
N00C C00G C00H C00S 0.7(10) . . . . ?
N00C C00G C00I N00B -1.3(7) . . . . ?
N00C C00G C00I C014 -178.7(5) . . . . ?
O00D C01M C01P C01G -178.3(7) . . . . ?
O00D C01M C01P C01N 0.2(12) . . . . ?
N00E C00M C014 C00I 173.8(5) . . . . ?
N00E C00M C014 C01H -2.1(6) . . . . ?
N00E C00X C01H S007 179.3(4) . . . . ?
N00E C00X C01H C014 -1.1(7) . . . . ?
N00E C018 C01X C021 48.1(6) . . . . ?
N00E C018 C01X C023 179.6(5) . . . . ?
N00F C00L C00M N00E 4.9(11) . . . . ?
N00F C00L C00M C014 -177.1(6) . . . . ?
N00F C00T C00U S009 -1.2(13) . . . . ?
N00F C00T C00U C01I -177.5(7) . . . . ?
N00F C01K C022 C027 63.9(9) . . . . ?
N00F C01K C022 C02E -177.4(7) . . . . ?
C00G C00H C00L N00F -179.9(5) . . . . ?
C00G C00H C00L C00M -1.8(8) . . . . ?
C00G C00H C00S S006 1.8(11) . . . . ?
C00G C00H C00S C00T 178.8(6) . . . . ?
C00G C00I C014 C00M 0.4(8) . . . . ?
C00G C00I C014 C01H 175.3(6) . . . . ?
C00H C00G C00I N00B -179.3(5) . . . . ?
C00H C00G C00I C014 3.2(8) . . . . ?
C00H C00L C00M N00E -172.7(6) . . . . ?
C00H C00L C00M C014 5.3(8) . . . . ?
C00H C00S C00T N00F 1.2(7) . . . . ?
C00H C00S C00T C00U -177.4(5) . . . . ?
C00I C00G C00H C00L -2.5(8) . . . . ?
C00I C00G C00H C00S 178.4(6) . . . . ?
C00I C014 C01H S007 5.8(11) . . . . ?
C00I C014 C01H C00X -173.5(6) . . . . ?
C00J C00K C00Y C00N -0.2(3) . . . . ?
C00K C00J C010 C00W 0.2(6) . . . . ?
C00L N00F C00T C00S -1.5(7) . . . . ?
C00L N00F C00T C00U 176.6(7) . . . . ?
C00L N00F C01K C022 55.6(10) . . . . ?
C00L C00H C00S S006 -177.4(5) . . . . ?
C00L C00H C00S C00T -0.4(7) . . . . ?
C00L C00M C014 C00I -4.7(8) . . . . ?
C00L C00M C014 C01H 179.4(5) . . . . ?
C00M N00E C00X C00V 179.1(7) . . . . ?
C00M N00E C00X C01H -0.1(6) . . . . ?
C00M N00E C018 C01X 70.2(8) . . . . ?
C00M C014 C01H S007 -178.7(6) . . . . ?
C00M C014 C01H C00X 2.0(6) . . . . ?
C00N C00P C015 C00Q -2.4(7) . . . . ?
C00N C00P C015 C013 175.5(6) . . . . ?
C00N C00W C010 C00J -2.8(8) . . . . ?
C00P C00N C00W C00Q 0.5(7) . . . . ?
C00P C00N C00W C010 -178.7(5) . . . . ?
C00P C00N C00Y C00K -179.2(5) . . . . ?
C00Q C00W C010 C00J 178.2(5) . . . . ?
C00R C00Z C01J S009 6.7(11) . . . . ?
C00R C00Z C01J C01Q -175.3(7) . . . . ?
C00R C016 C01A C019 4.8(11) . . . . ?
C00R C016 C01A C01R -179.7(7) . . . . ?
C00R C016 C01G C01P -0.4(7) . . . . ?
C00R C016 C01G C01S -179.7(7) . . . . ?
C00R C01M C01P C01G -2.0(8) . . . . ?
C00R C01M C01P C01N 176.5(7) . . . . ?
C00S S006 C01I C00U 1.4(5) . . . . ?
C00S S006 C01I C01Q -174.7(7) . . . . ?
C00S C00H C00L N00F -0.6(6) . . . . ?
C00S C00H C00L C00M 177.5(5) . . . . ?
C00S C00T C00U S009 176.8(6) . . . . ?
C00S C00T C00U C01I 0.6(8) . . . . ?
C00T N00F C00L C00H 1.3(6) . . . . ?
C00T N00F C00L C00M -176.5(6) . . . . ?
C00T N00F C01K C022 -101.6(7) . . . . ?
C00T C00U C01I S006 -1.4(7) . . . . ?
C00T C00U C01I C01Q 175.6(6) . . . . ?
C00U S009 C01J C00Z 177.3(6) . . . . ?
C00U S009 C01J C01Q -1.0(5) . . . . ?
C00U C01I C01Q C01J 0.9(8) . . . . ?
C00U C01I C01Q C01O -175.2(6) . . . . ?
C00V S005 C012 C013 175.4(6) . . . . ?
C00V S005 C012 C017 -1.1(5) . . . . ?
C00V C00X C01H S007 -0.2(7) . . . . ?
C00V C00X C01H C014 179.4(5) . . . . ?
C00V C011 C017 C012 1.6(7) . . . . ?
C00V C011 C017 C01E -179.0(5) . . . . ?
C00W C00N C00P O -178.8(6) . . . . ?
C00W C00N C00P C015 1.2(7) . . . . ?
C00W C00N C00Y C00K -2.7(7) . . . . ?
C00W C00Q C015 C00P 2.6(7) . . . . ?
C00W C00Q C015 C013 -175.3(6) . . . . ?
C00W C00Q C01B C01D -177.4(6) . . . . ?
C00W C00Q C01B C01Y -2.5(11) . . . . ?
C00X N00E C00M C00L 179.6(6) . . . . ?
C00X N00E C00M C014 1.4(6) . . . . ?
C00X N00E C018 C01X -101.3(6) . . . . ?
C00X C00V C011 S007 -0.8(6) . . . . ?
C00X C00V C011 C017 177.0(5) . . . . ?
C00Y C00N C00P O -2.0(10) . . . . ?
C00Y C00N C00P C015 178.1(5) . . . . ?
C00Y C00N C00W C00Q -176.6(5) . . . . ?
C00Y C00N C00W C010 4.2(9) . . . . ?
C00Z C00R C016 C01A 2.1(11) . . . . ?
C00Z C00R C016 C01G 178.6(7) . . . . ?
C00Z C00R C01M O00D -1.5(12) . . . . ?
C00Z C00R C01M C01P -177.7(7) . . . . ?
C00Z C01J C01Q C01I -178.1(6) . . . . ?
C00Z C01J C01Q C01O -2.1(10) . . . . ?
C010 C00J C00K Br02 -179.2(3) . . . . ?
C010 C00J C00K C00Y 1.5(3) . . . . ?
C010 C00J C00K Cl5 -178.5(3) . . . . ?
C011 S007 C01H C00X -0.2(5) . . . . ?
C011 S007 C01H C014 -179.5(7) . . . . ?
C011 C00V C00X N00E -178.7(6) . . . . ?
C011 C00V C00X C01H 0.6(7) . . . . ?
C011 C017 C01E C020 -95.3(6) . . . . ?
C012 S005 C00V C00X -177.3(7) . . . . ?
C012 S005 C00V C011 2.1(5) . . . . ?
C012 C013 C015 C00P 7.6(11) . . . . ?
C012 C013 C015 C00Q -174.8(6) . . . . ?
C012 C017 C01E C020 83.9(7) . . . . ?
C013 C012 C017 C011 -176.8(6) . . . . ?
C013 C012 C017 C01E 3.9(10) . . . . ?
C015 C00Q C00W C00N -1.9(7) . . . . ?
C015 C00Q C00W C010 177.1(6) . . . . ?
C015 C00Q C01B C01D -1.0(11) . . . . ?
C015 C00Q C01B C01Y 173.8(7) . . . . ?
C016 C00R C00Z C01J 173.6(7) . . . . ?
C016 C00R C01M O00D 177.9(7) . . . . ?
C016 C00R C01M C01P 1.7(7) . . . . ?
C016 C01G C01P C01M 1.5(8) . . . . ?
C016 C01G C01P C01N -177.1(6) . . . . ?
C016 C01G C01S C01U 177.6(7) . . . . ?
C017 C012 C013 C015 -179.6(6) . . . . ?
C017 C01E C020 C026 -171.7(5) . . . . ?
C018 N00E C00M C00L 7.1(11) . . . . ?
C018 N00E C00M C014 -171.1(6) . . . . ?
C018 N00E C00X C00V -7.3(10) . . . . ?
C018 N00E C00X C01H 173.4(5) . . . . ?
C018 C01X C021 C024 -175.8(7) . . . . ?
C018 C01X C023 C60 -71.4(11) . . . . ?
C01A C016 C01G C01P 176.2(6) . . . . ?
C01A C016 C01G C01S -3.0(12) . . . . ?
C01B C00Q C00W C00N 175.2(6) . . . . ?
C01B C00Q C00W C010 -5.8(11) . . . . ?
C01B C00Q C015 C00P -174.2(7) . . . . ?
C01B C00Q C015 C013 7.8(11) . . . . ?
C01E C020 C026 C4 -125.2(7) . . . . ?
C01G C016 C01A C019 -171.2(7) . . . . ?
C01G C016 C01A C01R 4.3(11) . . . . ?
C01G C01S C01U Cl04 -173.5(6) . . . . ?
C01G C01S C01U C01T 0.6(11) . . . . ?
C01G C01S C01U Br1 174.7(5) . . . . ?
C01H S007 C011 C00V 0.6(5) . . . . ?
C01H S007 C011 C017 -176.7(6) . . . . ?
C01I S006 C00S C00H 175.8(7) . . . . ?
C01I S006 C00S C00T -1.1(5) . . . . ?
C01J S009 C00U C00T -174.7(7) . . . . ?
C01J S009 C00U C01I 1.5(5) . . . . ?
C01K N00F C00L C00H -157.9(8) . . . . ?
C01K N00F C00L C00M 24.3(12) . . . . ?
C01K N00F C00T C00S 160.9(7) . . . . ?
C01K N00F C00T C00U -21.0(11) . . . . ?
C01K C022 C027 C02I 167.3(6) . . . . ?
C01K C022 C02E C47 152.5(7) . . . . ?
C01M C00R C00Z C01J -7.2(13) . . . . ?
C01M C00R C016 C01A -177.3(6) . . . . ?
C01M C00R C016 C01G -0.7(7) . . . . ?
C01N C01T C01U Cl04 174.5(6) . . . . ?
C01N C01T C01U C01S -0.1(12) . . . . ?
C01N C01T C01U Br1 -173.9(6) . . . . ?
C01P C01G C01S C01U -1.6(10) . . . . ?
C01P C01N C01T Br03 178.4(5) . . . . ?
C01P C01N C01T C01U 0.8(11) . . . . ?
C01P C01N C01T Cl12 176.6(5) . . . . ?
C01Q C01O C01W C01V -176.3(6) . . . . ?
C01S C01G C01P C01M -179.1(6) . . . . ?
C01S C01G C01P C01N 2.2(10) . . . . ?
C01T C01N C01P C01G -1.9(10) . . . . ?
C01T C01N C01P C01M 179.8(7) . . . . ?
C01V C01Z C17 C02D 174.8(9) . . . . ?
C01W C01O C01Q C01I -102.8(7) . . . . ?
C01W C01O C01Q C01J 81.7(8) . . . . ?
C01W C01V C01Z C17 -171.1(8) . . . . ?
C01X C021 C024 C02A 162.4(8) . . . . ?
C01X C023 C60 C02K 178.4(11) . . . . ?
C01Z C01V C01W C01O 166.7(6) . . . . ?
C020 C026 C4 C19 97.3(7) . . . . ?
C021 C01X C023 C60 59.5(12) . . . . ?
C021 C024 C02A C14 173.4(8) . . . . ?
C022 C027 C02I C11 -167.7(7) . . . . ?
C022 C02E C47 C1AA -72.9(16) . . . . ?
C023 C01X C021 C024 56.8(9) . . . . ?
C026 C4 C19 C7 124.3(9) . . . . ?
C027 C022 C02E C47 -94.6(9) . . . . ?
C027 C02I C11 C9 175.3(6) . . . . ?
C02E C022 C027 C02I 58.5(11) . . . . ?
C02K C67 C77 C70 155.6(16) . . . . ?
C02L C1AA C47 C02E -169.4(9) . . . . ?
C1AA C02L C2 C15 154.2(8) . . . . ?
C1 C4AA C20 C02D 160.4(14) . . . . ?
C2 C02L C1AA C47 -175.3(10) . . . . ?
C6 C5 C1 C4AA 176.2(13) . . . . ?
C67 C02K C60 C023 177.7(12) . . . . ?
C20 C02D C17 C01Z -158.5(13) . . . . ?
C20 C4AA C1 C5 -165.1(13) . . . . ?
C4 C19 C7 C12 -179.5(8) . . . . ?
C19 C7 C12 C3 122.2(9) . . . . ?
C12 C3 C8 C13 86(2) . . . . ?
C17 C02D C20 C4AA 168.8(14) . . . . ?
C8 C3 C12 C7 65.8(10) . . . . ?
C60 C02K C67 C77 -179.2(14) . . . . ?
Cl12 C01T C01U Cl04 -1.5(8) . . . . ?
Cl12 C01T C01U C01S -176.1(6) . . . . ?
Cl12 C01T C01U Br1 10.2(9) . . . . ?
Cl5 C00K C00Y C00N 179.7(3) . . . . ?
Br1A C00J C00K C00Y -177.43(15) . . . . ?
Br1A C00J C00K Cl5 2.64(18) . . . . ?
Br1A C00J C010 C00W 179.1(4) . . . . ?
Cl1B C00J C00K C00Y -177.90(16) . . . . ?
Cl1B C00J C010 C00W 179.6(4) . . . . ?

_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 0.441 0.717 0.396 187.2 38.8 ?
2 0.259 0.071 0.815 13.4 1.4 ?
3 0.559 0.283 0.604 187.2 40.9 ?
4 0.741 0.929 0.185 13.4 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method .
_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 3.572
_oxdiff_exptl_absorpt_empirical_full_min 0.458
