# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tx9799_auto
_database_code_depnum_ccdc_archive 'CCDC 2192655'
loop_
_audit_author_name
_audit_author_address
'Xu-Sheng Du'
;ICCAS
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H2 Cl2), C60 H54'
_chemical_formula_sum            'C63 H60 Cl6'
_chemical_formula_weight         1029.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'

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

_cell_length_a                   12.9068(3)
_cell_length_b                   14.7144(3)
_cell_length_c                   16.1660(4)
_cell_angle_alpha                71.467(2)
_cell_angle_beta                 69.769(2)
_cell_angle_gamma                79.6845(19)
_cell_volume                     2723.10(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24332
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      76.8790
_cell_measurement_theta_min      3.1860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35753
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.333
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 120.00   0.50    0.05    --   47.68  51.00 -98.00  158
  2  ω    115.00 178.00   0.50    0.09    --  106.75  56.00-170.88  126
  3  ω     95.00 121.00   0.50    0.09    --  106.75  51.00 -98.00   52
  4  ω    125.00 178.00   0.50    0.09    --  106.75  51.00 -98.00  106
  5  ω    125.00 178.00   0.50    0.09    --  106.75  38.00 -60.00  106
  6  ω    136.00 172.00   0.50    0.09    --  106.75  19.00  60.00   72
  7  ω     97.00 123.00   0.50    0.09    --  106.75  19.00  60.00   52
  8  ω     41.00 104.00   0.50    0.09    --  106.75 -99.00 120.00  126
  9  ω     57.00 106.00   0.50    0.09    --  106.75-125.00  90.00   98
 10  ω     20.00  94.00   0.50    0.05    --   47.68-125.00 120.00  148
 11  ω     20.00  92.00   0.50    0.05    --   47.68-125.00  30.00  144
 12  ω     51.00 111.00   0.50    0.09    --  106.75-125.00 -30.00  120
 13  ω     71.00 107.00   0.50    0.09    --  106.75-102.00  58.37   72
 14  ω     36.00  67.00   0.50    0.09    --  106.75-102.00  58.37   62
 15  ω     80.00 105.00   0.50    0.09    --  106.75 -99.00 -60.00   50
 16  ω     39.00  77.00   0.50    0.09    --  106.75 -99.00-120.00   76
 17  ω     34.00  72.00   0.50    0.09    --  106.75-125.00-180.00   76
 18  ω     75.00 112.00   0.50    0.09    --  106.75-125.00-180.00   74
 19  ω     63.00 106.00   0.50    0.09    --  106.75 -99.00-150.00   86
 20  ω     61.00 106.00   0.50    0.09    --  106.75-105.00-153.27   90
 21  ω     79.00 106.00   0.50    0.09    --  106.75 -99.00-120.00   54
 22  ω     60.00 102.00   0.50    0.09    --  106.75 -99.00   0.00   84
 23  ω     36.00  85.00   0.50    0.09    --  106.75 -99.00  90.00   98
 24  ω    -26.00  30.00   0.50    0.05    --   47.68 -19.00 150.00  112
 25  ω     35.00  65.00   0.50    0.09    --  106.75 -57.00 150.00   60
 26  ω     36.00  62.00   0.50    0.09    --  106.75 -57.00  90.00   52
 27  ω     34.00  67.00   0.50    0.09    --  106.75 -57.00 -30.00   66
 28  ω     36.00  65.00   0.50    0.09    --  106.75 -57.00 -60.00   58
 29  ω     35.00  68.00   0.50    0.09    --  106.75 -57.00 -90.00   66
 30  ω     41.00  69.00   0.50    0.09    --  106.75 -57.00-120.00   56
 31  ω     82.00 108.00   0.50    0.09    --  106.75 -77.00 -90.00   52
 32  ω     -6.00  19.00   0.50    0.05    --   47.68 -51.00 115.00   50
 33  ω     34.00  61.00   0.50    0.09    --  106.75 -51.00 115.00   54
 34  ω    -24.00  22.00   0.50    0.05    --  -47.68  51.00 -98.00   92
 35  ω    -62.00  21.00   0.50    0.05    --  -47.68  57.00-150.00  166
 36  ω    -61.00 -35.00   0.50    0.09    -- -104.50  57.00-150.00   52
 37  ω    -61.00 -33.00   0.50    0.09    -- -104.50  57.00 -90.00   56
 38  ω    -62.00 -36.00   0.50    0.09    -- -104.50  57.00 -60.00   52
 39  ω    -60.00 -34.00   0.50    0.09    -- -104.50  57.00   0.00   52
 40  ω    -64.00 -35.00   0.50    0.09    -- -104.50  77.00  90.00   58
 41  ω   -106.00 -81.00   0.50    0.09    -- -104.50 125.00 120.00   50
 42  ω    -67.00 -40.00   0.50    0.09    -- -104.50 125.00 120.00   54
 43  ω   -169.00-102.00   0.50    0.09    -- -104.50 -51.00 115.00  134
 44  ω   -116.00 -64.00   0.50    0.05    --  -47.68 -51.00 115.00  104
 45  ω   -169.00-109.00   0.50    0.09    -- -104.50 -64.00-146.55  120
 46  ω   -164.00-106.00   0.50    0.09    -- -104.50 -47.00-138.97  116
 47  ω   -119.00 -88.00   0.50    0.05    --  -47.68-125.00-180.00   62
;
_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      -0.0211719000
_diffrn_orient_matrix_UB_12      -0.0468784000
_diffrn_orient_matrix_UB_13      -0.0648143000
_diffrn_orient_matrix_UB_21      -0.0983983000
_diffrn_orient_matrix_UB_22      0.0746752000
_diffrn_orient_matrix_UB_23      -0.0097033000
_diffrn_orient_matrix_UB_31      0.0784207000
_diffrn_orient_matrix_UB_32      0.0670349000
_diffrn_orient_matrix_UB_33      -0.0829381000
_diffrn_oxdiff_digest_frames     
;
015db567fb90048213dd25b8f304122cb303924d6f5
;
_diffrn_oxdiff_digest_hkl        
;
01e92dc8784e56634185aefbf00e44b59c4309
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                10153
_reflns_number_total             10991
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.1003
_refine_ls_restrained_S_all      1.722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3483
_refine_ls_wR_factor_ref         0.3549
_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. Others
 Sof(H46A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=1-FVAR(1)
 Sof(H46)=Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B), C2(H2A,H2B), C8(H8A,H8B),
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C13(H13), C23(H23), C39(H39), C40(H40), C19(H19), C48(H48),
 C60(H60), C33(H33), C44(H44), C57(H57), C52(H52), C42(H42), C50(H50), C54(H54),
  C62(H62), C58(H58), C46(H46), C46(H46A)
3.c X=CH2 refined with riding coordinates:
 C43(H43A,H43B), C55(H55A,H55B), C51(H51A,H51B), C59(H59A,H59B), C63(H63A,
 H63B), C47(H47A,H47B), C47A(H47C,H47D)
3.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C64(H64A,H64B,H64C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.54017(8) 0.67711(7) 0.62330(9) 0.0771(4) Uani 1 1 d . . . . .
Cl3 Cl 0.61203(10) 0.52606(9) 0.53186(10) 0.0815(4) Uani 1 1 d . . . . .
Cl4 Cl 0.80033(12) 1.04257(10) 0.71469(10) 0.0914(4) Uani 1 1 d . . . . .
Cl7 Cl 0.6560(2) 0.81308(12) 0.83993(16) 0.1253(7) Uani 1 1 d . . . . .
Cl6 Cl 0.96304(16) 0.90578(17) 0.6371(2) 0.1341(8) Uani 1 1 d . . . . .
Cl9 Cl 0.5127(2) 0.8502(2) 1.00442(14) 0.1656(12) Uani 1 1 d . . . . .
C38 C 0.47933(19) 0.54107(15) 0.87680(14) 0.0275(5) Uani 1 1 d . . . . .
C29 C 0.35018(19) 0.90609(16) 0.80321(15) 0.0285(5) Uani 1 1 d . . . . .
H29 H 0.362857 0.850414 0.782269 0.034 Uiso 1 1 calc R . . . .
C12 C 0.86324(18) 0.53923(16) 0.78165(15) 0.0281(5) Uani 1 1 d . . . . .
C28 C 0.4103(2) 0.98560(17) 0.75058(15) 0.0288(5) Uani 1 1 d . . . . .
C13 C 0.82828(19) 0.61880(17) 0.71944(15) 0.0306(5) Uani 1 1 d . . . . .
H13 H 0.755564 0.648607 0.737388 0.037 Uiso 1 1 calc R . . . .
C37 C 0.46833(19) 0.46347(16) 0.84881(15) 0.0291(5) Uani 1 1 d . . . . .
C23 C 0.54897(18) 0.94289(16) 0.60439(15) 0.0275(5) Uani 1 1 d . . . . .
H23 H 0.527879 0.879185 0.621847 0.033 Uiso 1 1 calc R . . . .
C10 C 0.66939(19) 0.48562(16) 0.86767(14) 0.0272(5) Uani 1 1 d . . . . .
C15 C 1.00709(18) 0.61072(18) 0.60351(17) 0.0307(5) Uani 1 1 d . . . . .
C39 C 0.57877(19) 0.55190(16) 0.88638(14) 0.0280(5) Uani 1 1 d . . . . .
H39 H 0.585181 0.604646 0.905744 0.034 Uiso 1 1 calc R . . . .
C22 C 0.63027(19) 0.97733(17) 0.52103(15) 0.0286(5) Uani 1 1 d . . . . .
C40 C 0.5573(2) 0.39624(16) 0.83117(16) 0.0311(5) Uani 1 1 d . . . . .
H40 H 0.549508 0.343098 0.813007 0.037 Uiso 1 1 calc R . . . .
C19 C 0.78775(19) 0.79359(18) 0.54664(16) 0.0318(5) Uani 1 1 d . . . . .
H19 H 0.725700 0.794048 0.599635 0.038 Uiso 1 1 calc R . . . .
C48 C 1.04360(19) 0.53436(19) 0.66509(17) 0.0330(5) Uani 1 1 d . . . . .
H48 H 1.117233 0.506326 0.647122 0.040 Uiso 1 1 calc R . . . .
C14 C 0.89926(19) 0.65430(17) 0.63177(16) 0.0299(5) Uani 1 1 d . . . . .
C18 C 0.88055(19) 0.73162(17) 0.55389(15) 0.0300(5) Uani 1 1 d . . . . .
C24 C 0.4992(2) 1.00194(17) 0.66157(15) 0.0287(5) Uani 1 1 d . . . . .
C11 C 0.7791(2) 0.50057(18) 0.87542(15) 0.0312(5) Uani 1 1 d . . . . .
H11A H 0.810246 0.438618 0.908045 0.037 Uiso 1 1 calc R . . . .
H11B H 0.765782 0.546333 0.912255 0.037 Uiso 1 1 calc R . . . .
C21 C 0.67710(19) 0.91471(17) 0.45608(15) 0.0303(5) Uani 1 1 d . . . . .
H21A H 0.688411 0.956492 0.392590 0.036 Uiso 1 1 calc R . . . .
H21B H 0.621087 0.870053 0.468557 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7855(2) 0.85578(17) 0.46087(16) 0.0314(5) Uani 1 1 d . . . . .
C34 C 0.37316(19) 0.60033(16) 0.88967(15) 0.0291(5) Uani 1 1 d . . . . .
C17 C 0.97477(19) 0.73331(18) 0.47799(16) 0.0316(5) Uani 1 1 d . . . . .
C49 C 0.97248(19) 0.49743(18) 0.75468(16) 0.0312(5) Uani 1 1 d . . . . .
C30 C 0.2706(2) 0.90883(17) 0.88749(15) 0.0312(5) Uani 1 1 d . . . . .
C60 C 0.9746(2) 0.7947(2) 0.39306(17) 0.0365(6) Uani 1 1 d . . . . .
H60 H 1.038983 0.796397 0.341413 0.044 Uiso 1 1 calc R . . . .
C33 C 0.3409(2) 0.68534(16) 0.91535(15) 0.0309(5) Uani 1 1 d . . . . .
H33 H 0.390862 0.712568 0.930598 0.037 Uiso 1 1 calc R . . . .
C35 C 0.29950(19) 0.55751(16) 0.86978(16) 0.0299(5) Uani 1 1 d . . . . .
C41 C 0.6589(2) 0.40629(16) 0.84002(15) 0.0288(5) Uani 1 1 d . . . . .
C16 C 1.06630(19) 0.66014(18) 0.50301(16) 0.0325(5) Uani 1 1 d . . . . .
C32 C 0.2351(2) 0.73099(16) 0.91884(16) 0.0336(5) Uani 1 1 d . . . . .
C53 C 0.6602(2) 1.07223(18) 0.49558(16) 0.0320(5) Uani 1 1 d . . . . .
C45 C 0.1606(2) 0.68852(19) 0.89767(17) 0.0373(6) Uani 1 1 d . . . . .
C36 C 0.3525(2) 0.46532(17) 0.84337(17) 0.0312(5) Uani 1 1 d . . . . .
C61 C 0.8786(2) 0.85515(19) 0.38307(16) 0.0345(5) Uani 1 1 d . . . . .
C44 C 0.1937(2) 0.60091(19) 0.87507(18) 0.0367(5) Uani 1 1 d . . . . .
H44 H 0.142950 0.571012 0.863251 0.044 Uiso 1 1 calc R . . . .
C56 C 0.2523(2) 0.99230(18) 0.91783(16) 0.0357(5) Uani 1 1 d . . . . .
C57 C 0.3102(2) 1.07345(18) 0.86153(17) 0.0368(6) Uani 1 1 d . . . . .
H57 H 0.295425 1.130673 0.880315 0.044 Uiso 1 1 calc R . . . .
C52 C 0.6086(2) 1.13219(19) 0.55345(17) 0.0357(5) Uani 1 1 d . . . . .
H52 H 0.628956 1.196159 0.535932 0.043 Uiso 1 1 calc R . . . .
C42 C 0.7527(2) 0.33389(19) 0.82198(18) 0.0361(5) Uani 1 1 d . . . . .
H42 H 0.824466 0.353054 0.808938 0.043 Uiso 1 1 calc R . . . .
C65 C 0.2939(2) 0.37721(19) 0.9114(2) 0.0381(6) Uani 1 1 d . . . . .
H65A H 0.329727 0.319734 0.891640 0.057 Uiso 1 1 calc GR . . . .
H65B H 0.216029 0.385280 0.913775 0.057 Uiso 1 1 calc GR . . . .
H65C H 0.298523 0.370069 0.972435 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.5281(2) 1.09762(18) 0.63611(16) 0.0322(5) Uani 1 1 d . . . . .
C66 C 1.1655(2) 0.7112(2) 0.4951(2) 0.0447(7) Uani 1 1 d . . . . .
H66A H 1.140589 0.753119 0.535894 0.067 Uiso 1 1 calc GR . . . .
H66B H 1.195863 0.749852 0.431605 0.067 Uiso 1 1 calc GR . . . .
H66C H 1.222789 0.663036 0.512649 0.067 Uiso 1 1 calc GR . . . .
C64 C 0.3535(2) 0.4732(2) 0.74577(19) 0.0386(6) Uani 1 1 d . . . . .
H64A H 0.383513 0.533626 0.703765 0.058 Uiso 1 1 calc GR . . . .
H64B H 0.277722 0.471890 0.745955 0.058 Uiso 1 1 calc GR . . . .
H64C H 0.399765 0.418971 0.725505 0.058 Uiso 1 1 calc GR . . . .
C50 C 1.0141(2) 0.4148(2) 0.8184(2) 0.0407(6) Uani 1 1 d . . . . .
H50 H 0.989854 0.413583 0.881320 0.049 Uiso 1 1 calc R . . . .
C27 C 0.3892(2) 1.06988(18) 0.77834(16) 0.0324(5) Uani 1 1 d . . . . .
C26 C 0.4592(2) 1.14977(19) 0.70700(18) 0.0381(6) Uani 1 1 d . . . . .
C68 C 1.1052(2) 0.5901(2) 0.44371(19) 0.0429(6) Uani 1 1 d . . . . .
H68A H 1.156187 0.538953 0.467522 0.064 Uiso 1 1 calc GR . . . .
H68B H 1.143362 0.624644 0.380323 0.064 Uiso 1 1 calc GR . . . .
H68C H 1.041100 0.561823 0.445335 0.064 Uiso 1 1 calc GR . . . .
C43 C 0.7469(3) 0.2454(2) 0.8221(2) 0.0461(7) Uani 1 1 d . . . . .
H43A H 0.677077 0.222784 0.834804 0.055 Uiso 1 1 calc R . . . .
H43B H 0.812613 0.204239 0.809613 0.055 Uiso 1 1 calc R . . . .
C31 C 0.2038(2) 0.82267(18) 0.94893(18) 0.0410(6) Uani 1 1 d . . . . .
H31A H 0.210669 0.807801 1.011086 0.049 Uiso 1 1 calc R . . . .
H31B H 0.124816 0.842044 0.954066 0.049 Uiso 1 1 calc R . . . .
C54 C 0.7453(3) 1.1105(2) 0.40628(18) 0.0431(6) Uani 1 1 d . . . . .
H54 H 0.803225 1.066068 0.384111 0.052 Uiso 1 1 calc R . . . .
C62 C 0.8786(2) 0.9144(2) 0.28969(18) 0.0441(7) Uani 1 1 d . . . . .
H62 H 0.827594 0.969682 0.286218 0.053 Uiso 1 1 calc R . . . .
C69 C 0.3853(3) 1.2356(2) 0.6673(2) 0.0487(7) Uani 1 1 d . . . . .
H69A H 0.431723 1.287008 0.623670 0.073 Uiso 1 1 calc GR . . . .
H69B H 0.332072 1.259573 0.717356 0.073 Uiso 1 1 calc GR . . . .
H69C H 0.345243 1.214556 0.635900 0.073 Uiso 1 1 calc GR . . . .
C58 C 0.1705(3) 0.9966(2) 1.0070(2) 0.0523(8) Uani 1 1 d . . . . .
H58 H 0.122495 0.945973 1.036970 0.063 Uiso 1 1 calc R . . . .
C67 C 0.5301(3) 1.1855(3) 0.7464(2) 0.0511(7) Uani 1 1 d . . . . .
H67A H 0.579960 1.132152 0.768831 0.077 Uiso 1 1 calc GR . . . .
H67B H 0.482270 1.210965 0.797324 0.077 Uiso 1 1 calc GR . . . .
H67C H 0.573936 1.236433 0.698569 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.0479(3) 0.7330(3) 0.9003(3) 0.0567(8) Uani 1 1 d . . . . .
H46 H 0.019376 0.778826 0.934435 0.068 Uiso 0.51(6) 1 calc R . P A 1
H46A H 0.034496 0.797684 0.903264 0.068 Uiso 0.49(6) 1 calc R . P A 2
C55 C 0.7475(3) 1.2007(3) 0.3551(2) 0.0558(8) Uani 1 1 d . . . . .
H55A H 0.691287 1.247595 0.374536 0.067 Uiso 1 1 calc R . . . .
H55B H 0.805331 1.218672 0.298791 0.067 Uiso 1 1 calc R . . . .
C51 C 1.0828(3) 0.3420(3) 0.7948(3) 0.0570(8) Uani 1 1 d . . . . .
H51A H 1.108948 0.340484 0.732544 0.068 Uiso 1 1 calc R . . . .
H51B H 1.105744 0.291383 0.840062 0.068 Uiso 1 1 calc R . . . .
C2 C 0.6391(4) 0.5829(3) 0.6024(3) 0.0660(10) Uani 1 1 d . . . . .
H2A H 0.639475 0.535189 0.661487 0.079 Uiso 1 1 calc R . . . .
H2B H 0.713306 0.607917 0.572342 0.079 Uiso 1 1 calc R . . . .
C59 C 0.1569(4) 1.0618(3) 1.0490(3) 0.0673(10) Uani 1 1 d . . . . .
H59A H 0.202659 1.114105 1.022169 0.081 Uiso 1 1 calc R . . . .
H59B H 0.101212 1.057214 1.106561 0.081 Uiso 1 1 calc R . . . .
C63 C 0.9401(3) 0.8990(4) 0.2131(2) 0.0801(15) Uani 1 1 d . . . . .
H63A H 0.992548 0.844786 0.212544 0.096 Uiso 1 1 calc R . . . .
H63B H 0.933133 0.941924 0.156895 0.096 Uiso 1 1 calc R . . . .
C47 C -0.0166(19) 0.7166(13) 0.8612(19) 0.059(3) Uani 0.51(6) 1 d . . P A 1
H47A H 0.007597 0.671514 0.826083 0.071 Uiso 0.51(6) 1 calc R . P A 1
H47B H -0.087959 0.749767 0.867595 0.071 Uiso 0.51(6) 1 calc R . P A 1
C8 C 0.5845(5) 0.9010(4) 0.8919(4) 0.0912(17) Uani 1 1 d . . . . .
H8A H 0.636957 0.944420 0.888707 0.109 Uiso 1 1 calc R . . . .
H8B H 0.532132 0.939701 0.859002 0.109 Uiso 1 1 calc R . . . .
C5 C 0.8548(6) 0.9884(6) 0.6263(5) 0.108(2) Uani 1 1 d . . . . .
H5A H 0.795431 0.956694 0.623049 0.129 Uiso 1 1 calc R . . . .
H5B H 0.879517 1.038933 0.567645 0.129 Uiso 1 1 calc R . . . .
C47A C -0.0326(13) 0.697(2) 0.899(3) 0.068(5) Uani 0.49(6) 1 d . . P A 2
H47C H -0.025041 0.632816 0.896066 0.082 Uiso 0.49(6) 1 calc R . P A 2
H47D H -0.101161 0.734537 0.901072 0.082 Uiso 0.49(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C2 1.741(4) . ?
Cl3 C2 1.763(5) . ?
Cl4 C5 1.732(7) . ?
Cl7 C8 1.720(8) . ?
Cl6 C5 1.699(7) . ?
Cl9 C8 1.716(6) . ?
C38 C37 1.400(3) . ?
C38 C39 1.387(3) . ?
C38 C34 1.474(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(3) . ?
C29 C30 1.402(3) . ?
C12 C13 1.401(3) . ?
C12 C11 1.528(3) . ?
C12 C49 1.411(3) . ?
C28 C24 1.477(3) . ?
C28 C27 1.401(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C37 C40 1.387(3) . ?
C37 C36 1.523(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.397(3) . ?
C23 C24 1.386(3) . ?
C10 C39 1.395(3) . ?
C10 C11 1.524(3) . ?
C10 C41 1.418(3) . ?
C15 C48 1.378(3) . ?
C15 C14 1.408(3) . ?
C15 C16 1.530(3) . ?
C39 H39 0.9500 . ?
C22 C21 1.514(3) . ?
C22 C53 1.410(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C19 C20 1.405(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.412(3) . ?
C14 C18 1.463(3) . ?
C18 C17 1.394(3) . ?
C24 C25 1.416(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.520(3) . ?
C20 C61 1.409(3) . ?
C34 C33 1.391(3) . ?
C34 C35 1.400(3) . ?
C17 C60 1.384(3) . ?
C17 C16 1.522(3) . ?
C49 C50 1.477(3) . ?
C30 C56 1.415(4) . ?
C30 C31 1.528(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.416(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.400(3) . ?
C35 C36 1.524(3) . ?
C35 C44 1.386(3) . ?
C41 C42 1.475(3) . ?
C16 C66 1.545(4) . ?
C16 C68 1.531(4) . ?
C32 C45 1.418(4) . ?
C32 C31 1.519(4) . ?
C53 C52 1.407(4) . ?
C53 C54 1.488(3) . ?
C45 C44 1.404(4) . ?
C45 C46 1.477(4) . ?
C36 C65 1.527(3) . ?
C36 C64 1.541(4) . ?
C61 C62 1.484(3) . ?
C44 H44 0.9500 . ?
C56 C57 1.404(4) . ?
C56 C58 1.475(3) . ?
C57 H57 0.9500 . ?
C57 C27 1.389(3) . ?
C52 H52 0.9500 . ?
C52 C25 1.386(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.316(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C25 C26 1.518(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.329(5) . ?
C27 C26 1.525(3) . ?
C26 C69 1.547(5) . ?
C26 C67 1.520(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C43 H43A 0.9500 . ?
C43 H43B 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C55 1.322(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.284(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.298(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C46 H46 0.9500 . ?
C46 H46A 0.9500 . ?
C46 C47 1.297(18) . ?
C46 C47A 1.255(18) . ?
C55 H55A 0.9500 . ?
C55 H55B 0.9500 . ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C59 H59A 0.9500 . ?
C59 H59B 0.9500 . ?
C63 H63A 0.9500 . ?
C63 H63B 0.9500 . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C47A H47C 0.9500 . ?
C47A H47D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 C38 C34 107.9(2) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 C34 131.5(2) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 C49 119.1(2) . . ?
C49 C12 C11 123.2(2) . . ?
C29 C28 C24 131.0(2) . . ?
C29 C28 C27 121.1(2) . . ?
C27 C28 C24 107.9(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C38 C37 C36 111.8(2) . . ?
C40 C37 C38 119.8(2) . . ?
C40 C37 C36 128.3(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C39 C10 C11 119.5(2) . . ?
C39 C10 C41 119.7(2) . . ?
C41 C10 C11 120.9(2) . . ?
C48 C15 C14 119.4(2) . . ?
C48 C15 C16 130.1(2) . . ?
C14 C15 C16 110.5(2) . . ?
C38 C39 C10 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C10 C39 H39 119.9 . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 C53 119.5(2) . . ?
C53 C22 C21 121.2(2) . . ?
C37 C40 H40 119.8 . . ?
C37 C40 C41 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C48 H48 119.7 . . ?
C15 C48 C49 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 C18 130.6(2) . . ?
C15 C14 C18 108.6(2) . . ?
C19 C18 C14 130.5(2) . . ?
C19 C18 C17 121.0(2) . . ?
C17 C18 C14 108.4(2) . . ?
C23 C24 C28 131.2(2) . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 C28 107.8(2) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 C12 112.23(18) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C22 C21 C20 116.1(2) . . ?
H21A C21 H21B 107.4 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C19 C20 C21 117.2(2) . . ?
C19 C20 C61 119.4(2) . . ?
C61 C20 C21 123.2(2) . . ?
C33 C34 C38 131.1(2) . . ?
C33 C34 C35 120.7(2) . . ?
C35 C34 C38 108.2(2) . . ?
C18 C17 C16 111.5(2) . . ?
C60 C17 C18 119.9(2) . . ?
C60 C17 C16 128.6(2) . . ?
C12 C49 C48 119.8(2) . . ?
C12 C49 C50 121.2(2) . . ?
C48 C49 C50 119.0(2) . . ?
C29 C30 C56 119.8(2) . . ?
C29 C30 C31 121.5(2) . . ?
C56 C30 C31 118.7(2) . . ?
C17 C60 H60 120.0 . . ?
C17 C60 C61 120.0(2) . . ?
C61 C60 H60 120.0 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C35 C36 111.6(2) . . ?
C44 C35 C34 119.5(2) . . ?
C44 C35 C36 128.9(2) . . ?
C10 C41 C42 120.7(2) . . ?
C40 C41 C10 119.3(2) . . ?
C40 C41 C42 120.0(2) . . ?
C15 C16 C66 110.6(2) . . ?
C15 C16 C68 112.4(2) . . ?
C17 C16 C15 100.84(18) . . ?
C17 C16 C66 110.7(2) . . ?
C17 C16 C68 112.1(2) . . ?
C68 C16 C66 110.0(2) . . ?
C33 C32 C45 119.2(2) . . ?
C33 C32 C31 118.0(2) . . ?
C45 C32 C31 122.8(2) . . ?
C22 C53 C54 120.2(2) . . ?
C52 C53 C22 120.4(2) . . ?
C52 C53 C54 119.4(2) . . ?
C32 C45 C46 121.8(3) . . ?
C44 C45 C32 119.4(2) . . ?
C44 C45 C46 118.8(3) . . ?
C37 C36 C35 100.45(19) . . ?
C37 C36 C65 111.2(2) . . ?
C37 C36 C64 112.3(2) . . ?
C35 C36 C65 112.0(2) . . ?
C35 C36 C64 110.6(2) . . ?
C65 C36 C64 110.0(2) . . ?
C20 C61 C60 119.6(2) . . ?
C20 C61 C62 121.9(2) . . ?
C60 C61 C62 118.5(2) . . ?
C35 C44 C45 120.8(3) . . ?
C35 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C30 C56 C58 121.0(2) . . ?
C57 C56 C30 119.9(2) . . ?
C57 C56 C58 119.1(2) . . ?
C56 C57 H57 120.1 . . ?
C27 C57 C56 119.9(2) . . ?
C27 C57 H57 120.1 . . ?
C53 C52 H52 120.1 . . ?
C25 C52 C53 119.8(2) . . ?
C25 C52 H52 120.1 . . ?
C41 C42 H42 116.7 . . ?
C43 C42 C41 126.5(2) . . ?
C43 C42 H42 116.7 . . ?
C36 C65 H65A 109.5 . . ?
C36 C65 H65B 109.5 . . ?
C36 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C24 C25 C26 111.6(2) . . ?
C52 C25 C24 119.5(2) . . ?
C52 C25 C26 128.9(2) . . ?
C16 C66 H66A 109.5 . . ?
C16 C66 H66B 109.5 . . ?
C16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C36 C64 H64A 109.5 . . ?
C36 C64 H64B 109.5 . . ?
C36 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C49 C50 H50 117.4 . . ?
C51 C50 C49 125.2(3) . . ?
C51 C50 H50 117.4 . . ?
C28 C27 C26 112.0(2) . . ?
C57 C27 C28 119.9(2) . . ?
C57 C27 C26 128.1(2) . . ?
C25 C26 C27 100.62(19) . . ?
C25 C26 C69 111.8(2) . . ?
C25 C26 C67 112.3(2) . . ?
C27 C26 C69 111.0(2) . . ?
C67 C26 C27 112.0(2) . . ?
C67 C26 C69 109.0(3) . . ?
C16 C68 H68A 109.5 . . ?
C16 C68 H68B 109.5 . . ?
C16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C42 C43 H43A 120.0 . . ?
C42 C43 H43B 120.0 . . ?
H43A C43 H43B 120.0 . . ?
C30 C31 H31A 108.1 . . ?
C30 C31 H31B 108.1 . . ?
C32 C31 C30 116.9(2) . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C53 C54 H54 117.1 . . ?
C55 C54 C53 125.8(3) . . ?
C55 C54 H54 117.1 . . ?
C61 C62 H62 116.5 . . ?
C63 C62 C61 127.0(3) . . ?
C63 C62 H62 116.5 . . ?
C26 C69 H69A 109.5 . . ?
C26 C69 H69B 109.5 . . ?
C26 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C56 C58 H58 116.4 . . ?
C59 C58 C56 127.3(3) . . ?
C59 C58 H58 116.4 . . ?
C26 C67 H67A 109.5 . . ?
C26 C67 H67B 109.5 . . ?
C26 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C45 C46 H46 116.3 . . ?
C45 C46 H46A 115.5 . . ?
C47 C46 C45 127.4(9) . . ?
C47 C46 H46 116.3 . . ?
C47A C46 C45 129.0(10) . . ?
C47A C46 H46A 115.5 . . ?
C54 C55 H55A 120.0 . . ?
C54 C55 H55B 120.0 . . ?
H55A C55 H55B 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C50 C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?
Cl1 C2 Cl3 111.5(2) . . ?
Cl1 C2 H2A 109.3 . . ?
Cl1 C2 H2B 109.3 . . ?
Cl3 C2 H2A 109.3 . . ?
Cl3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C58 C59 H59A 120.0 . . ?
C58 C59 H59B 120.0 . . ?
H59A C59 H59B 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C62 C63 H63B 120.0 . . ?
H63A C63 H63B 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C46 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
Cl7 C8 H8A 109.6 . . ?
Cl7 C8 H8B 109.6 . . ?
Cl9 C8 Cl7 110.3(3) . . ?
Cl9 C8 H8A 109.6 . . ?
Cl9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
Cl4 C5 H5A 108.7 . . ?
Cl4 C5 H5B 108.7 . . ?
Cl6 C5 Cl4 114.2(4) . . ?
Cl6 C5 H5A 108.7 . . ?
Cl6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C46 C47A H47C 120.0 . . ?
C46 C47A H47D 120.0 . . ?
H47C C47A H47D 120.0 . . ?

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
C38 C37 C40 C41 -0.9(3) . . . . ?
C38 C37 C36 C35 1.6(2) . . . . ?
C38 C37 C36 C65 -117.1(2) . . . . ?
C38 C37 C36 C64 119.1(2) . . . . ?
C38 C34 C33 C32 177.0(2) . . . . ?
C38 C34 C35 C36 0.8(3) . . . . ?
C38 C34 C35 C44 -178.7(2) . . . . ?
C29 C28 C24 C23 -0.2(4) . . . . ?
C29 C28 C24 C25 177.0(2) . . . . ?
C29 C28 C27 C57 2.7(4) . . . . ?
C29 C28 C27 C26 -175.9(2) . . . . ?
C29 C30 C56 C57 2.9(4) . . . . ?
C29 C30 C56 C58 -178.9(3) . . . . ?
C29 C30 C31 C32 5.6(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C12 C13 C14 C18 176.0(2) . . . . ?
C12 C49 C50 C51 143.3(3) . . . . ?
C28 C29 C30 C56 0.2(4) . . . . ?
C28 C29 C30 C31 -178.8(2) . . . . ?
C28 C24 C25 C52 -178.6(2) . . . . ?
C28 C24 C25 C26 -0.3(3) . . . . ?
C28 C27 C26 C25 -2.8(3) . . . . ?
C28 C27 C26 C69 115.7(2) . . . . ?
C28 C27 C26 C67 -122.2(3) . . . . ?
C13 C12 C11 C10 49.3(3) . . . . ?
C13 C12 C49 C48 -1.8(4) . . . . ?
C13 C12 C49 C50 178.6(2) . . . . ?
C13 C14 C18 C19 2.6(5) . . . . ?
C13 C14 C18 C17 -174.1(3) . . . . ?
C37 C38 C39 C10 0.3(3) . . . . ?
C37 C38 C34 C33 -178.9(2) . . . . ?
C37 C38 C34 C35 0.3(2) . . . . ?
C37 C40 C41 C10 0.3(3) . . . . ?
C37 C40 C41 C42 179.4(2) . . . . ?
C23 C22 C21 C20 -96.7(3) . . . . ?
C23 C22 C53 C52 -0.1(4) . . . . ?
C23 C22 C53 C54 -179.0(2) . . . . ?
C23 C24 C25 C52 -1.0(4) . . . . ?
C23 C24 C25 C26 177.3(2) . . . . ?
C10 C41 C42 C43 159.0(3) . . . . ?
C15 C48 C49 C12 -0.3(4) . . . . ?
C15 C48 C49 C50 179.3(2) . . . . ?
C15 C14 C18 C19 178.6(3) . . . . ?
C15 C14 C18 C17 1.8(3) . . . . ?
C39 C38 C37 C40 0.5(3) . . . . ?
C39 C38 C37 C36 179.69(19) . . . . ?
C39 C38 C34 C33 0.1(4) . . . . ?
C39 C38 C34 C35 179.2(2) . . . . ?
C39 C10 C11 C12 -103.3(2) . . . . ?
C39 C10 C41 C40 0.5(3) . . . . ?
C39 C10 C41 C42 -178.5(2) . . . . ?
C22 C23 C24 C28 178.0(2) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C22 C21 C20 C19 56.1(3) . . . . ?
C22 C21 C20 C61 -129.2(3) . . . . ?
C22 C53 C52 C25 0.2(4) . . . . ?
C22 C53 C54 C55 147.4(3) . . . . ?
C40 C37 C36 C35 -179.3(2) . . . . ?
C40 C37 C36 C65 62.0(3) . . . . ?
C40 C37 C36 C64 -61.8(3) . . . . ?
C40 C41 C42 C43 -20.1(4) . . . . ?
C19 C18 C17 C60 -2.8(4) . . . . ?
C19 C18 C17 C16 179.1(2) . . . . ?
C19 C20 C61 C60 -2.5(4) . . . . ?
C19 C20 C61 C62 175.9(3) . . . . ?
C48 C15 C14 C13 -2.6(4) . . . . ?
C48 C15 C14 C18 -179.0(2) . . . . ?
C48 C15 C16 C17 177.0(3) . . . . ?
C48 C15 C16 C66 -65.9(4) . . . . ?
C48 C15 C16 C68 57.5(3) . . . . ?
C48 C49 C50 C51 -36.2(4) . . . . ?
C14 C15 C48 C49 2.5(4) . . . . ?
C14 C15 C16 C17 -2.9(3) . . . . ?
C14 C15 C16 C66 114.2(2) . . . . ?
C14 C15 C16 C68 -122.4(2) . . . . ?
C14 C18 C17 C60 174.3(2) . . . . ?
C14 C18 C17 C16 -3.8(3) . . . . ?
C18 C19 C20 C21 174.1(2) . . . . ?
C18 C19 C20 C61 -0.8(4) . . . . ?
C18 C17 C60 C61 -0.6(4) . . . . ?
C18 C17 C16 C15 4.1(3) . . . . ?
C18 C17 C16 C66 -113.0(2) . . . . ?
C18 C17 C16 C68 123.8(2) . . . . ?
C24 C28 C27 C57 -178.6(2) . . . . ?
C24 C28 C27 C26 2.8(3) . . . . ?
C24 C23 C22 C21 -175.1(2) . . . . ?
C24 C23 C22 C53 -0.5(3) . . . . ?
C24 C25 C26 C27 1.8(3) . . . . ?
C24 C25 C26 C69 -116.1(3) . . . . ?
C24 C25 C26 C67 121.0(3) . . . . ?
C11 C12 C13 C14 -177.0(2) . . . . ?
C11 C12 C49 C48 176.8(2) . . . . ?
C11 C12 C49 C50 -2.8(4) . . . . ?
C11 C10 C39 C38 177.92(19) . . . . ?
C11 C10 C41 C40 -178.2(2) . . . . ?
C11 C10 C41 C42 2.7(3) . . . . ?
C21 C22 C53 C52 174.4(2) . . . . ?
C21 C22 C53 C54 -4.4(4) . . . . ?
C21 C20 C61 C60 -177.1(2) . . . . ?
C21 C20 C61 C62 1.4(4) . . . . ?
C20 C19 C18 C14 -172.9(2) . . . . ?
C20 C19 C18 C17 3.5(4) . . . . ?
C20 C61 C62 C63 -156.2(4) . . . . ?
C34 C38 C37 C40 179.6(2) . . . . ?
C34 C38 C37 C36 -1.3(3) . . . . ?
C34 C38 C39 C10 -178.5(2) . . . . ?
C34 C33 C32 C45 1.2(3) . . . . ?
C34 C33 C32 C31 179.0(2) . . . . ?
C34 C35 C36 C37 -1.4(2) . . . . ?
C34 C35 C36 C65 116.7(2) . . . . ?
C34 C35 C36 C64 -120.2(2) . . . . ?
C34 C35 C44 C45 1.7(4) . . . . ?
C17 C60 C61 C20 3.2(4) . . . . ?
C17 C60 C61 C62 -175.3(3) . . . . ?
C49 C12 C13 C14 1.7(4) . . . . ?
C49 C12 C11 C10 -129.3(2) . . . . ?
C30 C29 C28 C24 178.7(2) . . . . ?
C30 C29 C28 C27 -3.0(4) . . . . ?
C30 C56 C57 C27 -3.2(4) . . . . ?
C30 C56 C58 C59 169.1(4) . . . . ?
C60 C17 C16 C15 -173.9(3) . . . . ?
C60 C17 C16 C66 69.1(4) . . . . ?
C60 C17 C16 C68 -54.2(4) . . . . ?
C60 C61 C62 C63 22.2(6) . . . . ?
C33 C34 C35 C36 -179.98(19) . . . . ?
C33 C34 C35 C44 0.5(3) . . . . ?
C33 C32 C45 C44 1.0(3) . . . . ?
C33 C32 C45 C46 179.9(2) . . . . ?
C33 C32 C31 C30 63.8(3) . . . . ?
C35 C34 C33 C32 -2.0(3) . . . . ?
C41 C10 C39 C38 -0.9(3) . . . . ?
C41 C10 C11 C12 75.5(3) . . . . ?
C16 C15 C48 C49 -177.4(2) . . . . ?
C16 C15 C14 C13 177.3(2) . . . . ?
C16 C15 C14 C18 0.9(3) . . . . ?
C16 C17 C60 C61 177.2(3) . . . . ?
C32 C45 C44 C35 -2.5(4) . . . . ?
C32 C45 C46 C47 160.9(16) . . . . ?
C32 C45 C46 C47A -166(3) . . . . ?
C53 C22 C21 C20 88.8(3) . . . . ?
C53 C52 C25 C24 0.4(4) . . . . ?
C53 C52 C25 C26 -177.6(3) . . . . ?
C45 C32 C31 C30 -118.6(3) . . . . ?
C36 C37 C40 C41 -179.9(2) . . . . ?
C36 C35 C44 C45 -177.6(2) . . . . ?
C44 C35 C36 C37 178.0(2) . . . . ?
C44 C35 C36 C65 -63.9(3) . . . . ?
C44 C35 C36 C64 59.2(3) . . . . ?
C44 C45 C46 C47 -20.2(16) . . . . ?
C44 C45 C46 C47A 12(3) . . . . ?
C56 C30 C31 C32 -173.3(2) . . . . ?
C56 C57 C27 C28 0.4(4) . . . . ?
C56 C57 C27 C26 178.8(3) . . . . ?
C57 C56 C58 C59 -12.7(6) . . . . ?
C57 C27 C26 C25 178.7(3) . . . . ?
C57 C27 C26 C69 -62.8(4) . . . . ?
C57 C27 C26 C67 59.3(4) . . . . ?
C52 C53 C54 C55 -31.4(4) . . . . ?
C52 C25 C26 C27 179.9(3) . . . . ?
C52 C25 C26 C69 62.0(4) . . . . ?
C52 C25 C26 C67 -60.9(4) . . . . ?
C27 C28 C24 C23 -178.7(2) . . . . ?
C27 C28 C24 C25 -1.5(3) . . . . ?
C31 C30 C56 C57 -178.1(3) . . . . ?
C31 C30 C56 C58 0.1(4) . . . . ?
C31 C32 C45 C44 -176.6(2) . . . . ?
C31 C32 C45 C46 2.3(4) . . . . ?
C54 C53 C52 C25 179.0(2) . . . . ?
C58 C56 C57 C27 178.6(3) . . . . ?
C46 C45 C44 C35 178.6(3) . . . . ?

_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 1.710
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_tx9800-a_auto
_database_code_depnum_ccdc_archive 'CCDC 2192656'
loop_
_audit_author_name
_audit_author_address
'Xu-Sheng Du'
;ICCAS
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H2 Cl2), C54 H42'
_chemical_formula_sum            'C57 H48 Cl6'
_chemical_formula_weight         945.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHClO
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'

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

_cell_length_a                   13.6999(2)
_cell_length_b                   27.5753(4)
_cell_length_c                   14.7599(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.155(2)
_cell_angle_gamma                90
_cell_volume                     4961.36(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40680
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71868
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.052
_diffrn_reflns_theta_min         3.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    150.00 176.00   0.50    0.73    --  106.75  77.00  60.00   52
  2  ω     85.00 134.00   0.50    0.73    --  106.75  77.00  60.00   98
  3  ω     38.00 117.00   0.50    0.06    --   47.68  38.00 -90.00  158
  4  ω    -23.00  27.00   0.50    0.06    --  -47.68  19.00   0.00  100
  5  ω    -61.00 -36.00   0.50    0.73    -- -104.50  57.00 -30.00   50
  6  ω    -22.00  27.00   0.50    0.06    --  -47.68  19.00  90.00   98
  7  ω     35.00  93.00   0.50    0.73    --  106.75 -99.00  90.00  116
  8  ω     50.00  75.00   0.50    0.73    --  106.75-129.00 102.00   50
  9  ω     35.00  60.00   0.50    0.06    --   47.68-129.00 102.00   50
 10  ω     78.00 104.00   0.50    0.73    --  106.75 -99.00 120.00   52
 11  ω     35.00 102.00   0.50    0.73    --  106.75-125.00   0.00  134
 12  ω     37.00  89.00   0.50    0.73    --  106.75 -99.00   0.00  104
 13  ω     44.00 105.00   0.50    0.73    --  106.75 -99.00 150.00  122
 14  ω     42.00  67.00   0.50    0.06    --   47.68-141.00 -69.00   50
 15  ω     39.00 123.00   0.50    0.73    --  106.75-141.00 -69.00  168
 16  ω     34.00 104.00   0.50    0.73    --  106.75 -99.00 -90.00  140
 17  ω     44.00  81.00   0.50    0.73    --  106.75 -77.00 -90.00   74
 18  ω    -24.00  29.00   0.50    0.06    --   47.68 -19.00 120.00  106
 19  ω     35.00  69.00   0.50    0.73    --  106.75 -57.00 120.00   68
 20  ω     36.00  69.00   0.50    0.73    --  106.75 -57.00  90.00   66
 21  ω     78.00 155.00   0.50    0.73    --  106.75 129.00 175.00  154
 22  ω     75.00 101.00   0.50    0.06    --   47.68 141.00 -12.00   52
 23  ω     97.00 122.00   0.50    0.73    --  106.75 141.00 -12.00   50
 24  ω    -85.00 -38.00   0.50    0.73    -- -104.50 125.00 -30.00   94
 25  ω    -68.00 -32.00   0.50    0.73    -- -104.50 143.00 -54.87   72
 26  ω   -125.00 -90.00   0.50    0.73    -- -104.50 143.00 -54.87   70
 27  ω   -103.00 -60.00   0.50    0.06    --  -47.68 141.00 -12.00   86
 28  ω   -102.00 -77.00   0.50    0.73    -- -104.50 141.00 -12.00   50
 29  ω   -123.00 -33.00   0.50    0.73    -- -104.50 140.00   2.43  180
 30  ω    -75.00 -33.00   0.50    0.73    -- -104.50 144.00  34.66   84
 31  ω    -99.00 -71.00   0.50    0.73    -- -104.50 129.00 175.00   56
 32  ω    -90.00 -33.00   0.50    0.73    -- -104.50 141.00 147.08  114
 33  ω   -123.00 -98.00   0.50    0.73    -- -104.50 141.00 147.08   50
 34  ω   -124.00 -94.00   0.50    0.73    -- -104.50 144.00  34.66   60
 35  ω    -93.00 -46.00   0.50    0.06    --  -47.68 129.00 175.00   94
 36  ω   -161.00-111.00   0.50    0.73    -- -104.50 -47.00 175.10  100
 37  ω   -168.00-142.00   0.50    0.73    -- -104.50 -53.00 167.33   52
 38  ω   -173.00 -94.00   0.50    0.73    -- -104.50 -57.00 120.00  158
 39  ω   -165.00 -90.00   0.50    0.73    -- -104.50 -54.00 127.94  150
 40  ω   -117.00 -90.00   0.50    0.73    -- -104.50 -53.00 167.33   54
 41  ω   -120.00 -25.00   0.50    0.06    --  -47.68 -77.00 120.00  190
 42  ω   -170.00-140.00   0.50    0.73    -- -104.50 -68.00-151.37   60
 43  ω   -119.00 -66.00   0.50    0.06    --  -47.68-141.00 -69.00  106
 44  ω   -142.00-117.00   0.50    0.73    -- -104.50-141.00 -69.00   50
 45  ω   -173.00 -80.00   0.50    0.73    -- -104.50 -92.00  59.60  186
 46  ω   -142.00 -85.00   0.50    0.73    -- -104.50-129.00 102.00  114
 47  ω   -120.00 -73.00   0.50    0.06    --  -47.68-129.00 102.00   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      -0.0746011000
_diffrn_orient_matrix_UB_12      -0.0420739000
_diffrn_orient_matrix_UB_13      -0.0010855000
_diffrn_orient_matrix_UB_21      -0.0886675000
_diffrn_orient_matrix_UB_22      0.0366847000
_diffrn_orient_matrix_UB_23      -0.0086596000
_diffrn_orient_matrix_UB_31      -0.0502262000
_diffrn_orient_matrix_UB_32      -0.0023467000
_diffrn_orient_matrix_UB_33      -0.1168916000
_diffrn_oxdiff_digest_frames     
;
01c739ecd9eb977b09f8b9c37911d0d12e04436084e
;
_diffrn_oxdiff_digest_hkl        
;
0156779552b78ac3f298df9b5c9f353ff9ac7f
;
_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                9209
_reflns_number_total             10177
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10177
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1510
_refine_ls_restrained_S_all      2.267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4300
_refine_ls_wR_factor_ref         0.4451
_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
 Cl5-C3 = Cl4-C3 = Cl4-C7 = Cl6-C7
 1.76 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim C3 \\sim C7 \\sim Cl5 \\sim Cl6: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C7) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl6)=Sof(C7)=Sof(H7A)=Sof(H7B)=1-FVAR(1)
 Sof(Cl5)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C28(H28A,H28B), C19(H19A,H19B), C2(H2A,H2B), C6(H6A,H6B), C3(H3A,
 H3B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C40(H40), C37(H37), C42(H42), C30(H30), C17(H17), C36(H36),
 C39(H39), C52(H52), C55(H55), C43(H43), C25(H25), C54(H54), C21(H21), C51(H51),
  C48(H48), C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0865(2) 0.67544(11) 0.5327(2) 0.1217(9) Uani 1 1 d . . . . .
Cl3 Cl 0.1704(3) 0.58763(12) 0.47880(17) 0.1309(10) Uani 1 1 d . . . . .
C11 C 0.3750(2) 0.76980(11) 0.2194(2) 0.0237(6) Uani 1 1 d . . . . .
H11 H 0.318055 0.777782 0.153966 0.028 Uiso 1 1 calc R . . . .
C34 C 0.3321(2) 0.93428(10) 0.4232(2) 0.0233(6) Uani 1 1 d . . . . .
C13 C 0.4664(2) 0.71064(10) 0.3545(2) 0.0230(6) Uani 1 1 d . . . . .
C12 C 0.3790(2) 0.72399(10) 0.2610(2) 0.0233(6) Uani 1 1 d . . . . .
C41 C 0.5405(2) 0.79126(10) 0.3720(2) 0.0222(6) Uani 1 1 d . . . . .
C35 C 0.2604(2) 0.92265(10) 0.3224(2) 0.0227(6) Uani 1 1 d . . . . .
C9 C 0.4473(2) 0.85515(11) 0.2388(2) 0.0243(6) Uani 1 1 d . . . . .
H9A H 0.394879 0.857298 0.165561 0.029 Uiso 1 1 calc R . . . .
H9B H 0.519822 0.866789 0.248476 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1484(2) 0.93270(10) 0.3052(2) 0.0254(6) Uani 1 1 d . . . . .
C32 C 0.1520(2) 0.94986(10) 0.3960(2) 0.0248(6) Uani 1 1 d . . . . .
C10 C 0.4557(2) 0.80379(10) 0.27535(19) 0.0219(5) Uani 1 1 d . . . . .
C40 C 0.6165(2) 0.82790(11) 0.4397(2) 0.0247(6) Uani 1 1 d . . . . .
H40 H 0.691308 0.818764 0.476876 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2965(2) 0.68581(11) 0.2266(2) 0.0255(6) Uani 1 1 d . . . . .
C53 C -0.0450(2) 0.94175(10) 0.3227(2) 0.0271(6) Uani 1 1 d . . . . .
C37 C 0.4423(2) 0.92182(10) 0.4637(2) 0.0245(6) Uani 1 1 d . . . . .
H37 H 0.492178 0.931346 0.530969 0.029 Uiso 1 1 calc R . . . .
C42 C 0.5483(2) 0.74369(10) 0.4091(2) 0.0231(6) Uani 1 1 d . . . . .
H42 H 0.609156 0.734348 0.471111 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3321(2) 0.64894(11) 0.2997(2) 0.0273(6) Uani 1 1 d . . . . .
C38 C 0.4795(2) 0.89501(10) 0.4044(2) 0.0236(6) Uani 1 1 d . . . . .
C33 C 0.2709(2) 0.95756(10) 0.4761(2) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.4077(2) 0.88554(10) 0.3011(2) 0.0230(6) Uani 1 1 d . . . . .
C30 C 0.0489(2) 0.92313(11) 0.2207(2) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.046829 0.913669 0.158022 0.032 Uiso 1 1 calc R . . . .
C29 C -0.0486(2) 0.92764(11) 0.2293(2) 0.0279(6) Uani 1 1 d . . . . .
C17 C 0.1931(2) 0.68530(11) 0.1439(2) 0.0276(6) Uani 1 1 d . . . . .
H17 H 0.172091 0.709976 0.093588 0.033 Uiso 1 1 calc R . . . .
C36 C 0.2975(2) 0.89971(10) 0.2598(2) 0.0239(6) Uani 1 1 d . . . . .
H36 H 0.248820 0.893778 0.190120 0.029 Uiso 1 1 calc R . . . .
C39 C 0.5897(2) 0.87349(10) 0.4539(2) 0.0254(6) Uani 1 1 d . . . . .
H39 H 0.647533 0.893439 0.500162 0.031 Uiso 1 1 calc R . . . .
C14 C 0.4479(2) 0.65955(11) 0.3837(2) 0.0267(6) Uani 1 1 d . . . . .
C52 C 0.0560(2) 0.95509(10) 0.4047(2) 0.0263(6) Uani 1 1 d . . . . .
H52 H 0.058208 0.967592 0.465570 0.032 Uiso 1 1 calc R . . . .
C26 C -0.2220(2) 0.86164(13) 0.2457(2) 0.0305(7) Uani 1 1 d . . . . .
C20 C -0.0658(2) 0.66564(14) 0.0990(2) 0.0352(8) Uani 1 1 d . . . . .
C18 C 0.1200(2) 0.64801(12) 0.1353(2) 0.0304(7) Uani 1 1 d . . . . .
C55 C -0.2196(2) 0.90420(13) 0.3064(2) 0.0320(7) Uani 1 1 d . . . . .
H55 H -0.278286 0.907422 0.323549 0.038 Uiso 1 1 calc R . . . .
C44 C 0.1525(3) 0.61178(12) 0.2106(3) 0.0349(7) Uani 1 1 d . . . . .
C27 C -0.1852(2) 0.86463(12) 0.1705(2) 0.0300(6) Uani 1 1 d . . . . .
C43 C 0.2608(3) 0.61146(11) 0.2906(3) 0.0324(7) Uani 1 1 d . . . . .
H43 H 0.284767 0.585517 0.338166 0.039 Uiso 1 1 calc R . . . .
C22 C -0.1573(2) 0.72894(13) 0.1428(2) 0.0334(7) Uani 1 1 d . . . . .
C25 C -0.2520(3) 0.81630(13) 0.2692(2) 0.0332(7) Uani 1 1 d . . . . .
H25 H -0.284485 0.814441 0.313861 0.040 Uiso 1 1 calc R . . . .
C54 C -0.1427(2) 0.93899(12) 0.3401(3) 0.0319(7) Uani 1 1 d . . . . .
H54 H -0.152129 0.964373 0.378915 0.038 Uiso 1 1 calc R . . . .
C23 C -0.1870(2) 0.77739(13) 0.1599(2) 0.0328(7) Uani 1 1 d . . . . .
C28 C -0.1561(2) 0.91254(13) 0.1427(2) 0.0339(7) Uani 1 1 d . . . . .
H28A H -0.213619 0.936763 0.132284 0.041 Uiso 1 1 calc R . . . .
H28B H -0.149138 0.909797 0.079057 0.041 Uiso 1 1 calc R . . . .
C21 C -0.0987(2) 0.71347(13) 0.0914(2) 0.0328(7) Uani 1 1 d . . . . .
H21 H -0.081683 0.735716 0.051527 0.039 Uiso 1 1 calc R . . . .
Cl Cl 0.3342(4) 1.04753(16) 0.2494(3) 0.1590(13) Uani 1 1 d . . . . .
C58 C 0.2964(3) 0.93352(13) 0.5776(3) 0.0358(7) Uani 1 1 d . . . . .
H58A H 0.371635 0.941418 0.627568 0.054 Uiso 1 1 calc GR . . . .
H58B H 0.288770 0.898284 0.568411 0.054 Uiso 1 1 calc GR . . . .
H58C H 0.245099 0.945418 0.601880 0.054 Uiso 1 1 calc GR . . . .
C24 C -0.2340(2) 0.77414(13) 0.2269(2) 0.0336(7) Uani 1 1 d . . . . .
C51 C -0.1679(2) 0.82214(12) 0.1284(2) 0.0304(7) Uani 1 1 d . . . . .
H51 H -0.143037 0.823933 0.078017 0.036 Uiso 1 1 calc R . . . .
C47 C -0.0880(3) 0.63293(13) 0.1596(3) 0.0364(7) Uani 1 1 d . . . . .
C19 C 0.0048(3) 0.64942(14) 0.0508(2) 0.0354(7) Uani 1 1 d . . . . .
H19A H -0.018044 0.616901 0.019810 0.043 Uiso 1 1 calc R . . . .
H19B H -0.001004 0.672520 -0.002800 0.043 Uiso 1 1 calc R . . . .
C48 C -0.1553(3) 0.64801(14) 0.2052(3) 0.0384(8) Uani 1 1 d . . . . .
H48 H -0.177666 0.625280 0.240445 0.046 Uiso 1 1 calc R . . . .
C61 C 0.4528(3) 0.65825(14) 0.4891(2) 0.0390(7) Uani 1 1 d . . . . .
H61A H 0.398525 0.680800 0.490993 0.058 Uiso 1 1 calc GR . . . .
H61B H 0.526334 0.667781 0.540376 0.058 Uiso 1 1 calc GR . . . .
H61C H 0.436832 0.625326 0.503524 0.058 Uiso 1 1 calc GR . . . .
C59 C 0.2971(3) 1.01186(11) 0.4923(3) 0.0347(7) Uani 1 1 d . . . . .
H59A H 0.254224 1.026700 0.522983 0.052 Uiso 1 1 calc GR . . . .
H59B H 0.278172 1.027308 0.426530 0.052 Uiso 1 1 calc GR . . . .
H59C H 0.375465 1.016295 0.537574 0.052 Uiso 1 1 calc GR . . . .
C49 C -0.1874(3) 0.69573(13) 0.1976(3) 0.0347(7) Uani 1 1 d . . . . .
C50 C -0.2512(3) 0.72170(14) 0.2467(3) 0.0367(7) Uani 1 1 d . . . . .
C60 C 0.5318(3) 0.62419(12) 0.3789(3) 0.0403(8) Uani 1 1 d . . . . .
H60A H 0.515260 0.591185 0.392431 0.060 Uiso 1 1 calc GR . . . .
H60B H 0.605660 0.633269 0.430252 0.060 Uiso 1 1 calc GR . . . .
H60C H 0.528150 0.625511 0.311116 0.060 Uiso 1 1 calc GR . . . .
C45 C 0.0721(3) 0.57617(13) 0.2110(3) 0.0395(8) Uani 1 1 d . . . . .
H45 H 0.097242 0.543847 0.229743 0.047 Uiso 1 1 calc R . . . .
C56 C -0.2025(3) 0.71011(16) 0.3601(3) 0.0452(8) Uani 1 1 d . . . . .
H56A H -0.127230 0.722474 0.395088 0.068 Uiso 1 1 calc GR . . . .
H56B H -0.202105 0.674915 0.369472 0.068 Uiso 1 1 calc GR . . . .
H56C H -0.246903 0.725508 0.388612 0.068 Uiso 1 1 calc GR . . . .
C57 C -0.3741(3) 0.70839(15) 0.1915(3) 0.0426(8) Uani 1 1 d . . . . .
H57A H -0.414495 0.728540 0.217763 0.064 Uiso 1 1 calc GR . . . .
H57B H -0.383301 0.674123 0.203478 0.064 Uiso 1 1 calc GR . . . .
H57C H -0.402532 0.714068 0.118298 0.064 Uiso 1 1 calc GR . . . .
C46 C -0.0346(3) 0.58534(14) 0.1870(3) 0.0428(8) Uani 1 1 d . . . . .
H46 H -0.077993 0.558712 0.188169 0.051 Uiso 1 1 calc R . . . .
Cl2 Cl 0.1062(4) 1.0468(2) 0.0923(3) 0.1846(18) Uani 1 1 d . . . . .
C2 C 0.1119(6) 0.6488(4) 0.4435(5) 0.103(3) Uani 1 1 d . . . . .
H2A H 0.163463 0.669344 0.430547 0.123 Uiso 1 1 calc R . . . .
H2B H 0.042652 0.646770 0.379403 0.123 Uiso 1 1 calc R . . . .
C6 C 0.2248(13) 1.0206(6) 0.1384(10) 0.147(4) Uani 1 1 d . U . . .
H6A H 0.248158 1.019283 0.084103 0.176 Uiso 1 1 calc R . . . .
H6B H 0.215589 0.986668 0.155331 0.176 Uiso 1 1 calc R . . . .
Cl4 Cl 0.3199(2) 0.78979(13) 0.4716(2) 0.1333(10) Uani 1 1 d D U . . .
Cl5 Cl 0.1081(8) 0.7625(3) 0.3313(8) 0.176(5) Uani 0.473(14) 1 d D U P A 1
Cl6 Cl 0.0836(5) 0.7920(5) 0.3417(6) 0.172(4) Uani 0.527(14) 1 d D U P A 2
C3 C 0.2250(7) 0.7400(3) 0.4427(6) 0.057(3) Uani 0.473(14) 1 d D U P A 1
H3A H 0.254395 0.709970 0.427653 0.068 Uiso 0.473(14) 1 calc R . P A 1
H3B H 0.206550 0.733787 0.499209 0.068 Uiso 0.473(14) 1 calc R . P A 1
C7 C 0.2018(7) 0.8229(4) 0.4160(10) 0.087(4) Uani 0.527(14) 1 d D U P A 2
H7A H 0.211741 0.848343 0.373501 0.104 Uiso 0.527(14) 1 calc R . P A 2
H7B H 0.191798 0.839597 0.470561 0.104 Uiso 0.527(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C2 1.677(10) . ?
Cl3 C2 1.837(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C11 C10 1.396(4) . ?
C34 C35 1.396(4) . ?
C34 C37 1.389(4) . ?
C34 C33 1.524(4) . ?
C13 C12 1.402(4) . ?
C13 C42 1.383(4) . ?
C13 C14 1.528(4) . ?
C12 C16 1.456(4) . ?
C41 C10 1.411(4) . ?
C41 C40 1.467(4) . ?
C41 C42 1.407(4) . ?
C35 C31 1.462(3) . ?
C35 C36 1.394(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.501(4) . ?
C9 C8 1.516(4) . ?
C31 C32 1.401(4) . ?
C31 C30 1.390(4) . ?
C32 C33 1.530(4) . ?
C32 C52 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.352(4) . ?
C16 C15 1.398(4) . ?
C16 C17 1.385(4) . ?
C53 C29 1.411(4) . ?
C53 C52 1.408(4) . ?
C53 C54 1.476(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.407(4) . ?
C42 H42 0.9500 . ?
C15 C14 1.531(4) . ?
C15 C43 1.386(4) . ?
C38 C8 1.411(4) . ?
C38 C39 1.470(4) . ?
C33 C58 1.525(4) . ?
C33 C59 1.533(4) . ?
C8 C36 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.403(4) . ?
C29 C28 1.502(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(4) . ?
C36 H36 0.9500 . ?
C39 H39 0.9500 . ?
C14 C61 1.526(4) . ?
C14 C60 1.534(4) . ?
C52 H52 0.9500 . ?
C26 C55 1.468(5) . ?
C26 C27 1.416(4) . ?
C26 C25 1.408(5) . ?
C20 C21 1.382(5) . ?
C20 C47 1.398(5) . ?
C20 C19 1.507(4) . ?
C18 C44 1.407(5) . ?
C18 C19 1.501(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.341(5) . ?
C44 C43 1.412(5) . ?
C44 C45 1.477(4) . ?
C27 C28 1.490(5) . ?
C27 C51 1.396(4) . ?
C43 H43 0.9500 . ?
C22 C23 1.452(5) . ?
C22 C21 1.398(4) . ?
C22 C49 1.404(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(5) . ?
C54 H54 0.9500 . ?
C23 C24 1.408(4) . ?
C23 C51 1.385(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 H21 0.9500 . ?
Cl C6 1.801(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C24 C50 1.515(5) . ?
C51 H51 0.9500 . ?
C47 C48 1.430(4) . ?
C47 C46 1.467(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C49 1.376(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C49 C50 1.543(4) . ?
C50 C56 1.526(6) . ?
C50 C57 1.542(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.361(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C46 H46 0.9500 . ?
Cl2 C6 1.617(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
Cl4 C3 1.803(8) . ?
Cl4 C7 1.707(8) . ?
Cl5 C3 1.802(8) . ?
Cl6 C7 1.712(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.1(2) . . ?
C10 C11 H11 120.4 . . ?
C35 C34 C33 111.0(2) . . ?
C37 C34 C35 120.0(3) . . ?
C37 C34 C33 128.9(3) . . ?
C12 C13 C14 110.0(2) . . ?
C42 C13 C12 120.1(3) . . ?
C42 C13 C14 129.6(2) . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 C16 129.3(2) . . ?
C13 C12 C16 109.4(2) . . ?
C10 C41 C40 121.4(2) . . ?
C42 C41 C10 120.2(2) . . ?
C42 C41 C40 118.2(2) . . ?
C34 C35 C31 108.3(2) . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 C31 130.0(3) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C10 C9 C8 107.1(2) . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C32 C31 C35 108.8(2) . . ?
C30 C31 C35 129.9(3) . . ?
C30 C31 C32 120.9(2) . . ?
C31 C32 C33 110.3(2) . . ?
C52 C32 C31 120.2(3) . . ?
C52 C32 C33 129.4(3) . . ?
C11 C10 C41 119.8(2) . . ?
C11 C10 C9 120.7(2) . . ?
C41 C10 C9 119.1(2) . . ?
C41 C40 H40 117.0 . . ?
C39 C40 C41 126.0(2) . . ?
C39 C40 H40 117.0 . . ?
C15 C16 C12 108.4(2) . . ?
C17 C16 C12 129.3(3) . . ?
C17 C16 C15 121.9(3) . . ?
C29 C53 C54 121.7(3) . . ?
C52 C53 C29 119.6(2) . . ?
C52 C53 C54 118.5(3) . . ?
C34 C37 H37 120.2 . . ?
C34 C37 C38 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C13 C42 C41 119.3(2) . . ?
C13 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C16 C15 C14 110.7(2) . . ?
C43 C15 C16 119.0(3) . . ?
C43 C15 C14 130.2(3) . . ?
C37 C38 C8 119.8(2) . . ?
C37 C38 C39 119.0(2) . . ?
C8 C38 C39 120.9(2) . . ?
C34 C33 C32 100.7(2) . . ?
C34 C33 C58 112.8(2) . . ?
C34 C33 C59 110.3(2) . . ?
C32 C33 C59 110.3(2) . . ?
C58 C33 C32 112.6(2) . . ?
C58 C33 C59 109.8(3) . . ?
C38 C8 C9 119.4(2) . . ?
C36 C8 C9 120.2(2) . . ?
C36 C8 C38 120.0(2) . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
C53 C29 C28 119.4(3) . . ?
C30 C29 C53 120.1(3) . . ?
C30 C29 C28 120.2(3) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C35 C36 C8 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C8 C36 H36 120.5 . . ?
C40 C39 C38 126.0(2) . . ?
C40 C39 H39 117.0 . . ?
C38 C39 H39 117.0 . . ?
C13 C14 C15 101.0(2) . . ?
C13 C14 C60 110.4(2) . . ?
C15 C14 C60 111.3(2) . . ?
C61 C14 C13 111.9(2) . . ?
C61 C14 C15 111.6(2) . . ?
C61 C14 C60 110.3(3) . . ?
C32 C52 C53 119.6(3) . . ?
C32 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C27 C26 C55 121.0(3) . . ?
C25 C26 C55 119.1(3) . . ?
C25 C26 C27 119.6(3) . . ?
C21 C20 C47 120.6(3) . . ?
C21 C20 C19 120.1(3) . . ?
C47 C20 C19 119.0(3) . . ?
C17 C18 C44 119.6(3) . . ?
C17 C18 C19 119.6(3) . . ?
C44 C18 C19 120.6(3) . . ?
C26 C55 H55 116.8 . . ?
C54 C55 C26 126.3(3) . . ?
C54 C55 H55 116.8 . . ?
C18 C44 C43 119.8(3) . . ?
C18 C44 C45 120.5(3) . . ?
C43 C44 C45 119.6(3) . . ?
C26 C27 C28 120.2(3) . . ?
C51 C27 C26 119.6(3) . . ?
C51 C27 C28 120.0(3) . . ?
C15 C43 C44 120.1(3) . . ?
C15 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C21 C22 C23 130.6(3) . . ?
C21 C22 C49 120.4(3) . . ?
C49 C22 C23 108.7(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C53 C54 H54 116.8 . . ?
C55 C54 C53 126.5(3) . . ?
C55 C54 H54 116.8 . . ?
C24 C23 C22 108.5(3) . . ?
C51 C23 C22 130.6(3) . . ?
C51 C23 C24 120.6(3) . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C27 C28 C29 107.1(2) . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C33 C58 H58A 109.5 . . ?
C33 C58 H58B 109.5 . . ?
C33 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 C50 129.4(3) . . ?
C23 C24 C50 111.0(3) . . ?
C27 C51 H51 119.9 . . ?
C23 C51 C27 120.1(3) . . ?
C23 C51 H51 119.9 . . ?
C20 C47 C48 119.3(3) . . ?
C20 C47 C46 121.8(3) . . ?
C48 C47 C46 118.6(3) . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C18 C19 C20 105.8(2) . . ?
C18 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C14 C61 H61A 109.5 . . ?
C14 C61 H61B 109.5 . . ?
C14 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C22 C49 C50 110.3(3) . . ?
C48 C49 C22 120.2(3) . . ?
C48 C49 C50 129.4(3) . . ?
C24 C50 C49 100.4(2) . . ?
C24 C50 C56 112.5(3) . . ?
C24 C50 C57 110.7(3) . . ?
C56 C50 C49 111.1(3) . . ?
C56 C50 C57 110.8(3) . . ?
C57 C50 C49 110.9(3) . . ?
C14 C60 H60A 109.5 . . ?
C14 C60 H60B 109.5 . . ?
C14 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C44 C45 H45 116.9 . . ?
C46 C45 C44 126.1(3) . . ?
C46 C45 H45 116.9 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C47 C46 H46 117.3 . . ?
C45 C46 C47 125.4(3) . . ?
C45 C46 H46 117.3 . . ?
Cl1 C2 Cl3 113.6(4) . . ?
Cl1 C2 H2A 108.8 . . ?
Cl1 C2 H2B 108.8 . . ?
Cl3 C2 H2A 108.8 . . ?
Cl3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
Cl C6 H6A 108.0 . . ?
Cl C6 H6B 108.0 . . ?
Cl2 C6 Cl 117.2(10) . . ?
Cl2 C6 H6A 108.0 . . ?
Cl2 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
Cl4 C3 H3A 111.5 . . ?
Cl4 C3 H3B 111.5 . . ?
Cl5 C3 Cl4 101.5(5) . . ?
Cl5 C3 H3A 111.5 . . ?
Cl5 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
Cl4 C7 Cl6 116.9(7) . . ?
Cl4 C7 H7A 108.1 . . ?
Cl4 C7 H7B 108.1 . . ?
Cl6 C7 H7A 108.1 . . ?
Cl6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C12 C16 C15 -172.7(3) . . . . ?
C11 C12 C16 C17 0.0(5) . . . . ?
C34 C35 C31 C32 -0.8(3) . . . . ?
C34 C35 C31 C30 -173.7(3) . . . . ?
C34 C35 C36 C8 3.9(4) . . . . ?
C34 C37 C38 C8 6.9(4) . . . . ?
C34 C37 C38 C39 -167.5(3) . . . . ?
C13 C12 C16 C15 0.8(3) . . . . ?
C13 C12 C16 C17 173.5(3) . . . . ?
C12 C11 C10 C41 0.7(4) . . . . ?
C12 C11 C10 C9 -173.0(2) . . . . ?
C12 C13 C42 C41 2.6(4) . . . . ?
C12 C13 C14 C15 -6.2(3) . . . . ?
C12 C13 C14 C61 -125.2(3) . . . . ?
C12 C13 C14 C60 111.6(3) . . . . ?
C12 C16 C15 C14 -5.1(3) . . . . ?
C12 C16 C15 C43 171.6(3) . . . . ?
C12 C16 C17 C18 -168.9(3) . . . . ?
C41 C40 C39 C38 0.0(5) . . . . ?
C35 C34 C37 C38 -3.7(4) . . . . ?
C35 C34 C33 C32 8.8(3) . . . . ?
C35 C34 C33 C58 129.0(3) . . . . ?
C35 C34 C33 C59 -107.7(3) . . . . ?
C35 C31 C32 C33 6.6(3) . . . . ?
C35 C31 C32 C52 -170.1(3) . . . . ?
C35 C31 C30 C29 167.8(3) . . . . ?
C9 C8 C36 C35 172.5(2) . . . . ?
C31 C35 C36 C8 -167.1(3) . . . . ?
C31 C32 C33 C34 -9.2(3) . . . . ?
C31 C32 C33 C58 -129.6(3) . . . . ?
C31 C32 C33 C59 107.4(3) . . . . ?
C31 C32 C52 C53 1.8(4) . . . . ?
C31 C30 C29 C53 0.0(4) . . . . ?
C31 C30 C29 C28 -173.6(3) . . . . ?
C32 C31 C30 C29 -4.4(4) . . . . ?
C10 C11 C12 C13 -4.3(4) . . . . ?
C10 C11 C12 C16 168.6(3) . . . . ?
C10 C41 C40 C39 39.6(4) . . . . ?
C10 C41 C42 C13 -6.1(4) . . . . ?
C10 C9 C8 C38 71.9(3) . . . . ?
C10 C9 C8 C36 -101.3(3) . . . . ?
C40 C41 C10 C11 -170.3(2) . . . . ?
C40 C41 C10 C9 3.5(4) . . . . ?
C40 C41 C42 C13 168.8(2) . . . . ?
C16 C15 C14 C13 6.8(3) . . . . ?
C16 C15 C14 C61 126.0(3) . . . . ?
C16 C15 C14 C60 -110.4(3) . . . . ?
C16 C15 C43 C44 -2.4(4) . . . . ?
C16 C17 C18 C44 0.1(4) . . . . ?
C16 C17 C18 C19 174.9(2) . . . . ?
C53 C29 C28 C27 -70.8(3) . . . . ?
C37 C34 C35 C31 171.0(2) . . . . ?
C37 C34 C35 C36 -1.7(4) . . . . ?
C37 C34 C33 C32 -167.3(3) . . . . ?
C37 C34 C33 C58 -47.0(4) . . . . ?
C37 C34 C33 C59 76.2(4) . . . . ?
C37 C38 C8 C9 -177.9(2) . . . . ?
C37 C38 C8 C36 -4.7(4) . . . . ?
C37 C38 C39 C40 135.1(3) . . . . ?
C42 C13 C12 C11 2.6(4) . . . . ?
C42 C13 C12 C16 -171.5(2) . . . . ?
C42 C13 C14 C15 168.4(3) . . . . ?
C42 C13 C14 C61 49.5(4) . . . . ?
C42 C13 C14 C60 -73.7(4) . . . . ?
C42 C41 C10 C11 4.4(4) . . . . ?
C42 C41 C10 C9 178.3(2) . . . . ?
C42 C41 C40 C39 -135.2(3) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C38 C8 C36 C35 -0.7(4) . . . . ?
C33 C34 C35 C31 -5.4(3) . . . . ?
C33 C34 C35 C36 -178.2(2) . . . . ?
C33 C34 C37 C38 172.0(3) . . . . ?
C33 C32 C52 C53 -174.3(3) . . . . ?
C8 C9 C10 C11 102.2(3) . . . . ?
C8 C9 C10 C41 -71.6(3) . . . . ?
C8 C38 C39 C40 -39.2(4) . . . . ?
C30 C31 C32 C33 -179.7(2) . . . . ?
C30 C31 C32 C52 3.5(4) . . . . ?
C30 C29 C28 C27 102.9(3) . . . . ?
C29 C53 C52 C32 -6.1(4) . . . . ?
C29 C53 C54 C55 37.6(5) . . . . ?
C17 C16 C15 C14 -178.4(2) . . . . ?
C17 C16 C15 C43 -1.8(4) . . . . ?
C17 C18 C44 C43 -4.2(4) . . . . ?
C17 C18 C44 C45 171.4(3) . . . . ?
C17 C18 C19 C20 -103.2(3) . . . . ?
C36 C35 C31 C32 171.1(3) . . . . ?
C36 C35 C31 C30 -1.8(5) . . . . ?
C39 C38 C8 C9 -3.7(4) . . . . ?
C39 C38 C8 C36 169.6(2) . . . . ?
C14 C13 C12 C11 177.9(2) . . . . ?
C14 C13 C12 C16 3.7(3) . . . . ?
C14 C13 C42 C41 -171.6(3) . . . . ?
C14 C15 C43 C44 173.4(3) . . . . ?
C52 C32 C33 C34 167.2(3) . . . . ?
C52 C32 C33 C58 46.8(4) . . . . ?
C52 C32 C33 C59 -76.3(4) . . . . ?
C52 C53 C29 C30 5.2(4) . . . . ?
C52 C53 C29 C28 178.8(3) . . . . ?
C52 C53 C54 C55 -137.2(3) . . . . ?
C26 C55 C54 C53 0.2(6) . . . . ?
C26 C27 C28 C29 73.4(3) . . . . ?
C26 C27 C51 C23 0.2(4) . . . . ?
C26 C25 C24 C23 -0.8(5) . . . . ?
C26 C25 C24 C50 175.0(3) . . . . ?
C20 C47 C48 C49 -6.8(5) . . . . ?
C20 C47 C46 C45 38.8(5) . . . . ?
C18 C44 C43 C15 5.4(4) . . . . ?
C18 C44 C45 C46 -37.7(5) . . . . ?
C55 C26 C27 C28 -7.5(4) . . . . ?
C55 C26 C27 C51 167.4(3) . . . . ?
C55 C26 C25 C24 -167.2(3) . . . . ?
C44 C18 C19 C20 71.6(4) . . . . ?
C44 C45 C46 C47 -2.1(6) . . . . ?
C27 C26 C55 C54 -36.1(5) . . . . ?
C27 C26 C25 C24 7.1(5) . . . . ?
C43 C15 C14 C13 -169.3(3) . . . . ?
C43 C15 C14 C61 -50.2(4) . . . . ?
C43 C15 C14 C60 73.5(4) . . . . ?
C43 C44 C45 C46 137.9(4) . . . . ?
C22 C23 C24 C25 168.9(3) . . . . ?
C22 C23 C24 C50 -7.6(3) . . . . ?
C22 C23 C51 C27 -167.4(3) . . . . ?
C22 C49 C50 C24 -9.6(3) . . . . ?
C22 C49 C50 C56 -128.8(3) . . . . ?
C22 C49 C50 C57 107.5(3) . . . . ?
C25 C26 C55 C54 138.1(4) . . . . ?
C25 C26 C27 C28 178.3(3) . . . . ?
C25 C26 C27 C51 -6.8(4) . . . . ?
C25 C24 C50 C49 -165.8(3) . . . . ?
C25 C24 C50 C56 -47.7(5) . . . . ?
C25 C24 C50 C57 76.9(4) . . . . ?
C54 C53 C29 C30 -169.5(3) . . . . ?
C54 C53 C29 C28 4.1(4) . . . . ?
C54 C53 C52 C32 168.8(3) . . . . ?
C23 C22 C21 C20 169.8(3) . . . . ?
C23 C22 C49 C48 -171.4(3) . . . . ?
C23 C22 C49 C50 5.8(3) . . . . ?
C23 C24 C50 C49 10.2(3) . . . . ?
C23 C24 C50 C56 128.4(3) . . . . ?
C23 C24 C50 C57 -107.0(3) . . . . ?
C28 C27 C51 C23 175.1(3) . . . . ?
C21 C20 C47 C48 6.7(4) . . . . ?
C21 C20 C47 C46 -166.5(3) . . . . ?
C21 C20 C19 C18 99.4(4) . . . . ?
C21 C22 C23 C24 -172.6(3) . . . . ?
C21 C22 C23 C51 1.6(6) . . . . ?
C21 C22 C49 C48 2.9(5) . . . . ?
C21 C22 C49 C50 -179.8(3) . . . . ?
C24 C23 C51 C27 6.2(4) . . . . ?
C51 C27 C28 C29 -101.5(3) . . . . ?
C51 C23 C24 C25 -5.9(5) . . . . ?
C51 C23 C24 C50 177.6(3) . . . . ?
C47 C20 C21 C22 -1.7(4) . . . . ?
C47 C20 C19 C18 -74.3(3) . . . . ?
C47 C48 C49 C22 2.1(5) . . . . ?
C47 C48 C49 C50 -174.6(3) . . . . ?
C19 C20 C21 C22 -175.3(3) . . . . ?
C19 C20 C47 C48 -179.7(3) . . . . ?
C19 C20 C47 C46 7.1(4) . . . . ?
C19 C18 C44 C43 -179.0(3) . . . . ?
C19 C18 C44 C45 -3.5(4) . . . . ?
C48 C47 C46 C45 -134.5(4) . . . . ?
C48 C49 C50 C24 167.3(3) . . . . ?
C48 C49 C50 C56 48.1(5) . . . . ?
C48 C49 C50 C57 -75.6(5) . . . . ?
C49 C22 C23 C24 1.0(3) . . . . ?
C49 C22 C23 C51 175.2(3) . . . . ?
C49 C22 C21 C20 -3.2(4) . . . . ?
C45 C44 C43 C15 -170.2(3) . . . . ?
C46 C47 C48 C49 166.6(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 0.500 0.500 0.500 194.1 52.5 ?
2 0.500 0.000 0.000 194.1 52.5 ?

_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 1.959
_oxdiff_exptl_absorpt_empirical_full_min 0.492
