# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_kos4
_audit_block_doi                 10.5517/ccdc.csd.cc2047q4
_database_code_depnum_ccdc_archive 'CCDC 1851125'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201805637 2019
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2018-06-22 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '3g in manuscript'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H64'
_chemical_formula_weight         809.13

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0750(4)
_cell_length_b                   14.6460(5)
_cell_length_c                   15.6820(6)
_cell_angle_alpha                82.593(3)
_cell_angle_beta                 78.874(3)
_cell_angle_gamma                82.281(3)
_cell_volume                     2237.29(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20950
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      76.50

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  1.919
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'STOE X-AREA Laue Analyzer'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            28304
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         76.044
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8955
_reflns_number_gt                5920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+0.9979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8955
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C11 C 0.53433(19) 0.59487(13) 0.56413(12) 0.0123(4) Uani 1 1 d . . . . .
C12 C 0.40838(19) 0.65205(13) 0.59822(12) 0.0119(4) Uani 1 1 d . . . . .
C13 C 0.30052(19) 0.65684(13) 0.66656(12) 0.0121(4) Uani 1 1 d . . . . .
C14 C 0.21756(19) 0.74848(13) 0.65119(13) 0.0128(4) Uani 1 1 d . . . . .
C15 C 0.09645(19) 0.78780(13) 0.69726(12) 0.0135(4) Uani 1 1 d . . . . .
H15 H 0.051795 0.754730 0.748550 0.016 Uiso 1 1 calc R U . . .
C16 C 0.03938(19) 0.87712(13) 0.66792(13) 0.0130(4) Uani 1 1 d . . . . .
C17 C 0.1048(2) 0.92323(13) 0.59127(13) 0.0152(4) Uani 1 1 d . . . . .
H17 H 0.066394 0.983082 0.571098 0.018 Uiso 1 1 calc R U . . .
C18 C 0.22544(19) 0.88352(13) 0.54338(13) 0.0141(4) Uani 1 1 d . . . . .
H18 H 0.268051 0.915633 0.490829 0.017 Uiso 1 1 calc R U . . .
C19 C 0.28183(19) 0.79740(13) 0.57321(13) 0.0130(4) Uani 1 1 d . . . . .
C20 C 0.4042(2) 0.73817(13) 0.53968(13) 0.0129(4) Uani 1 1 d . . . . .
C21 C 0.51566(19) 0.73889(13) 0.47633(12) 0.0129(4) Uani 1 1 d . . . . .
H21 H 0.535584 0.787957 0.431641 0.015 Uiso 1 1 calc R U . . .
C22 C 0.60053(19) 0.65060(13) 0.48869(12) 0.0125(4) Uani 1 1 d . . . . .
C23 C 0.72338(19) 0.61880(13) 0.44215(12) 0.0123(4) Uani 1 1 d . . . . .
H23 H 0.766476 0.656941 0.393901 0.015 Uiso 1 1 calc R U . . .
C24 C 0.78709(19) 0.52877(13) 0.46564(12) 0.0127(4) Uani 1 1 d . . . . .
C25 C 0.91132(19) 0.49279(13) 0.41533(12) 0.0123(4) Uani 1 1 d . . . . .
H25 H 0.954948 0.529924 0.366481 0.015 Uiso 1 1 calc R U . . .
C26 C 0.96848(19) 0.40453(13) 0.43711(12) 0.0115(4) Uani 1 1 d . . . . .
C27 C 1.09234(19) 0.34648(12) 0.40093(12) 0.0116(4) Uani 1 1 d . . . . .
C28 C 1.20178(19) 0.34392(13) 0.33429(12) 0.0121(4) Uani 1 1 d . . . . .
C29 C 1.28617(19) 0.25331(13) 0.34969(13) 0.0128(4) Uani 1 1 d . . . . .
C30 C 1.40481(19) 0.21298(13) 0.30201(13) 0.0134(4) Uani 1 1 d . . . . .
H30 H 1.447918 0.245919 0.250104 0.016 Uiso 1 1 calc R U . . .
C31 C 1.46223(19) 0.12364(13) 0.32967(13) 0.0141(4) Uani 1 1 d . . . . .
C32 C 1.3997(2) 0.07735(13) 0.40717(13) 0.0147(4) Uani 1 1 d . . . . .
H32 H 1.439707 0.017973 0.427286 0.018 Uiso 1 1 calc R U . . .
C33 C 1.27905(19) 0.11650(13) 0.45604(13) 0.0141(4) Uani 1 1 d . . . . .
H33 H 1.236962 0.083786 0.508405 0.017 Uiso 1 1 calc R U . . .
C34 C 1.22217(19) 0.20305(13) 0.42721(13) 0.0130(4) Uani 1 1 d . . . . .
C35 C 1.09799(19) 0.26082(13) 0.46005(13) 0.0126(4) Uani 1 1 d . . . . .
C36 C 0.98869(19) 0.26104(13) 0.52520(13) 0.0132(4) Uani 1 1 d . . . . .
H36 H 0.970051 0.212312 0.570469 0.016 Uiso 1 1 calc R U . . .
C37 C 0.9038(2) 0.34965(13) 0.51384(13) 0.0133(4) Uani 1 1 d . . . . .
C38 C 0.78469(19) 0.38319(13) 0.56294(13) 0.0135(4) Uani 1 1 d . . . . .
H38 H 0.743851 0.346354 0.613011 0.016 Uiso 1 1 calc R U . . .
C39 C 0.72138(19) 0.47329(13) 0.53932(12) 0.0128(4) Uani 1 1 d . . . . .
C40 C 0.59446(19) 0.50841(13) 0.58790(12) 0.0123(4) Uani 1 1 d . . . . .
H40 H 0.551325 0.471525 0.637116 0.015 Uiso 1 1 calc R U . . .
C41 C 0.26809(18) 0.58907(13) 0.74266(13) 0.0126(4) Uani 1 1 d . . . . .
C42 C 0.2158(2) 0.61698(14) 0.82644(14) 0.0183(4) Uani 1 1 d . . . . .
H42 H 0.203334 0.681002 0.834337 0.022 Uiso 1 1 calc R U . . .
C43 C 0.1822(2) 0.55237(15) 0.89750(14) 0.0194(4) Uani 1 1 d . . . . .
H43 H 0.148237 0.572893 0.953472 0.023 Uiso 1 1 calc R U . . .
C44 C 0.19731(19) 0.45734(14) 0.88852(13) 0.0163(4) Uani 1 1 d . . . . .
C45 C 0.2522(2) 0.43009(14) 0.80626(14) 0.0185(4) Uani 1 1 d . . . . .
H45 H 0.265880 0.365985 0.798657 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2874(2) 0.49387(14) 0.73515(13) 0.0159(4) Uani 1 1 d . . . . .
H46 H 0.325451 0.472603 0.679966 0.019 Uiso 1 1 calc R U . . .
C51 C 1.23521(19) 0.41442(12) 0.25999(12) 0.0117(4) Uani 1 1 d . . . . .
C52 C 1.3705(2) 0.43126(14) 0.22715(13) 0.0169(4) Uani 1 1 d . . . . .
H52 H 1.442411 0.393824 0.250385 0.020 Uiso 1 1 calc R U . . .
C53 C 1.4000(2) 0.50185(14) 0.16128(13) 0.0177(4) Uani 1 1 d . . . . .
H53 H 1.492293 0.512336 0.140620 0.021 Uiso 1 1 calc R U . . .
C54 C 1.2983(2) 0.55804(14) 0.12434(13) 0.0159(4) Uani 1 1 d . . . . .
C55 C 1.1638(2) 0.53998(14) 0.15588(13) 0.0181(4) Uani 1 1 d . . . . .
H55 H 1.092191 0.576785 0.131798 0.022 Uiso 1 1 calc R U . . .
C56 C 1.1334(2) 0.46925(14) 0.22173(13) 0.0165(4) Uani 1 1 d . . . . .
H56 H 1.041214 0.457815 0.241243 0.020 Uiso 1 1 calc R U . . .
C61 C 0.1571(2) 0.38792(16) 0.96654(15) 0.0222(4) Uani 1 1 d . . . . .
H61A H 0.093232 0.349132 0.951726 0.027 Uiso 1 1 calc R U . . .
H61B H 0.107919 0.422060 1.015916 0.027 Uiso 1 1 calc R U . . .
C62 C 0.2760(2) 0.32478(15) 0.99611(15) 0.0232(5) Uani 1 1 d . . . . .
H62A H 0.341768 0.363264 1.009133 0.028 Uiso 1 1 calc R U . . .
H62B H 0.323098 0.288351 0.947847 0.028 Uiso 1 1 calc R U . . .
C63 C 0.2318(2) 0.25836(15) 1.07702(14) 0.0219(5) Uani 1 1 d . . . . .
H63A H 0.203689 0.294065 1.128260 0.026 Uiso 1 1 calc R U . . .
H63B H 0.151427 0.230468 1.068887 0.026 Uiso 1 1 calc R U . . .
C64 C 0.3424(2) 0.18102(15) 1.09606(14) 0.0234(5) Uani 1 1 d . . . . .
H64A H 0.316649 0.151855 1.156552 0.028 Uiso 1 1 calc R U . . .
H64B H 0.428384 0.208206 1.092510 0.028 Uiso 1 1 calc R U . . .
C65 C 0.3671(3) 0.10639(17) 1.03359(18) 0.0356(6) Uani 1 1 d . . . . .
H65A H 0.438980 0.058817 1.049336 0.053 Uiso 1 1 calc R U . . .
H65B H 0.395070 0.134345 0.973642 0.053 Uiso 1 1 calc R U . . .
H65C H 0.283016 0.078049 1.037643 0.053 Uiso 1 1 calc R U . . .
C66 C -0.09151(19) 0.91947(13) 0.72039(13) 0.0148(4) Uani 1 1 d . . . . .
H66A H -0.082360 0.911643 0.782717 0.018 Uiso 1 1 calc R U . . .
H66B H -0.166152 0.884131 0.715088 0.018 Uiso 1 1 calc R U . . .
C67 C -0.1328(2) 1.02184(13) 0.69437(13) 0.0159(4) Uani 1 1 d . . . . .
H67A H -0.056876 1.057399 0.696686 0.019 Uiso 1 1 calc R U . . .
H67B H -0.148191 1.029748 0.633250 0.019 Uiso 1 1 calc R U . . .
C68 C -0.2607(2) 1.06173(13) 0.75267(13) 0.0170(4) Uani 1 1 d . . . . .
H68A H -0.244263 1.056419 0.813440 0.020 Uiso 1 1 calc R U . . .
H68B H -0.336004 1.024851 0.752234 0.020 Uiso 1 1 calc R U . . .
C69 C -0.3034(2) 1.16339(14) 0.72320(14) 0.0215(4) Uani 1 1 d . . . . .
H69A H -0.227165 1.199766 0.722630 0.026 Uiso 1 1 calc R U . . .
H69B H -0.320632 1.168256 0.662638 0.026 Uiso 1 1 calc R U . . .
C70 C -0.4296(2) 1.20570(16) 0.78081(16) 0.0263(5) Uani 1 1 d . . . . .
H70A H -0.451450 1.270411 0.758121 0.039 Uiso 1 1 calc R U . . .
H70B H -0.412646 1.203052 0.840585 0.039 Uiso 1 1 calc R U . . .
H70C H -0.506272 1.170937 0.780886 0.039 Uiso 1 1 calc R U . . .
C71 C 1.3360(2) 0.63634(14) 0.05451(14) 0.0199(4) Uani 1 1 d . . . . .
H71A H 1.353274 0.612026 -0.003138 0.024 Uiso 1 1 calc R U . . .
H71B H 1.422362 0.656070 0.062950 0.024 Uiso 1 1 calc R U . . .
C72 C 1.2309(2) 0.72169(14) 0.05198(14) 0.0205(4) Uani 1 1 d . . . . .
H72A H 1.149209 0.705327 0.033612 0.025 Uiso 1 1 calc R U . . .
H72B H 1.202925 0.741695 0.111389 0.025 Uiso 1 1 calc R U . . .
C73 C 1.2870(2) 0.80147(15) -0.01078(15) 0.0230(5) Uani 1 1 d . . . . .
H73A H 1.313292 0.780934 -0.070047 0.028 Uiso 1 1 calc R U . . .
H73B H 1.370730 0.815465 0.006842 0.028 Uiso 1 1 calc R U . . .
C74 C 1.1895(3) 0.89071(15) -0.01546(16) 0.0268(5) Uani 1 1 d . . . . .
H74A H 1.156873 0.908742 0.044384 0.032 Uiso 1 1 calc R U . . .
H74B H 1.239910 0.940804 -0.049912 0.032 Uiso 1 1 calc R U . . .
C75 C 1.0683(3) 0.88243(17) -0.05592(19) 0.0351(6) Uani 1 1 d . . . . .
H75A H 1.015844 0.943410 -0.063157 0.053 Uiso 1 1 calc R U . . .
H75B H 1.010736 0.839289 -0.017818 0.053 Uiso 1 1 calc R U . . .
H75C H 1.099563 0.859201 -0.113119 0.053 Uiso 1 1 calc R U . . .
C76 C 1.5895(2) 0.08046(13) 0.27398(13) 0.0162(4) Uani 1 1 d . . . . .
H76A H 1.664471 0.118066 0.273002 0.019 Uiso 1 1 calc R U . . .
H76B H 1.573050 0.084100 0.213327 0.019 Uiso 1 1 calc R U . . .
C77 C 1.6362(2) -0.02002(13) 0.30328(13) 0.0157(4) Uani 1 1 d . . . . .
H77A H 1.660366 -0.023416 0.361968 0.019 Uiso 1 1 calc R U . . .
H77B H 1.559562 -0.057359 0.308425 0.019 Uiso 1 1 calc R U . . .
C78 C 1.7576(2) -0.06223(14) 0.24159(14) 0.0177(4) Uani 1 1 d . . . . .
H78A H 1.833445 -0.023762 0.234664 0.021 Uiso 1 1 calc R U . . .
H78B H 1.732556 -0.061314 0.183460 0.021 Uiso 1 1 calc R U . . .
C79 C 1.8063(2) -0.16177(14) 0.27389(14) 0.0209(4) Uani 1 1 d . . . . .
H79A H 1.833019 -0.162353 0.331489 0.025 Uiso 1 1 calc R U . . .
H79B H 1.729691 -0.199784 0.282132 0.025 Uiso 1 1 calc R U . . .
C80 C 1.9255(2) -0.20548(16) 0.21202(18) 0.0302(5) Uani 1 1 d . . . . .
H80A H 1.952927 -0.268541 0.236782 0.045 Uiso 1 1 calc R U . . .
H80B H 2.002052 -0.168485 0.203731 0.045 Uiso 1 1 calc R U . . .
H80C H 1.898680 -0.207677 0.155551 0.045 Uiso 1 1 calc R U . . .


_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
C11 C40 1.367(3) . ?
C11 C22 1.450(3) . ?
C11 C12 1.472(3) . ?
C12 C13 1.373(3) . ?
C12 C20 1.462(3) . ?
C13 C41 1.465(3) . ?
C13 C14 1.500(3) . ?
C14 C15 1.386(3) . ?
C14 C19 1.422(3) . ?
C15 C16 1.414(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C66 1.515(3) . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.459(3) . ?
C20 C21 1.349(3) . ?
C21 C22 1.464(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(3) . ?
C23 C24 1.423(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(3) . ?
C24 C39 1.429(3) . ?
C25 C26 1.372(3) . ?
C25 H25 0.9500 . ?
C26 C37 1.452(3) . ?
C26 C27 1.472(3) . ?
C27 C28 1.365(3) . ?
C27 C35 1.462(3) . ?
C28 C51 1.473(3) . ?
C28 C29 1.495(3) . ?
C29 C30 1.384(3) . ?
C29 C34 1.425(3) . ?
C30 C31 1.408(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C76 1.516(3) . ?
C32 C33 1.400(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.458(3) . ?
C35 C36 1.350(3) . ?
C36 C37 1.466(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(3) . ?
C38 C39 1.423(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.424(3) . ?
C40 H40 0.9500 . ?
C41 C46 1.399(3) . ?
C41 C42 1.409(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 C61 1.514(3) . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.396(3) . ?
C51 C52 1.403(3) . ?
C52 C53 1.383(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(3) . ?
C54 C71 1.514(3) . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.521(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.528(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.522(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.525(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.526(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.523(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.531(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.519(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.527(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.523(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.505(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.524(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.519(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.528(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.516(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 C11 C22 119.47(17) . . ?
C40 C11 C12 134.98(17) . . ?
C22 C11 C12 105.55(16) . . ?
C13 C12 C20 109.93(17) . . ?
C13 C12 C11 143.44(18) . . ?
C20 C12 C11 106.41(16) . . ?
C12 C13 C41 128.86(18) . . ?
C12 C13 C14 106.97(17) . . ?
C41 C13 C14 124.15(17) . . ?
C15 C14 C19 119.63(17) . . ?
C15 C14 C13 131.63(18) . . ?
C19 C14 C13 108.73(16) . . ?
C14 C15 C16 120.00(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.96(17) . . ?
C17 C16 C66 121.99(17) . . ?
C15 C16 C66 119.04(17) . . ?
C16 C17 C18 121.52(18) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 119.21(17) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C14 120.65(17) . . ?
C18 C19 C20 132.70(18) . . ?
C14 C19 C20 106.65(16) . . ?
C21 C20 C19 140.99(18) . . ?
C21 C20 C12 111.24(17) . . ?
C19 C20 C12 107.65(16) . . ?
C20 C21 C22 107.83(17) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
C23 C22 C11 121.01(17) . . ?
C23 C22 C21 130.04(18) . . ?
C11 C22 C21 108.94(16) . . ?
C22 C23 C24 120.27(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.00(17) . . ?
C25 C24 C39 120.12(17) . . ?
C23 C24 C39 118.83(17) . . ?
C26 C25 C24 120.12(17) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C37 119.51(17) . . ?
C25 C26 C27 134.59(17) . . ?
C37 C26 C27 105.87(16) . . ?
C28 C27 C35 110.37(16) . . ?
C28 C27 C26 143.38(18) . . ?
C35 C27 C26 106.24(16) . . ?
C27 C28 C51 128.53(18) . . ?
C27 C28 C29 106.84(16) . . ?
C51 C28 C29 124.63(17) . . ?
C30 C29 C34 119.14(17) . . ?
C30 C29 C28 131.87(18) . . ?
C34 C29 C28 108.95(16) . . ?
C29 C30 C31 120.66(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 118.89(18) . . ?
C32 C31 C76 122.02(17) . . ?
C30 C31 C76 119.09(17) . . ?
C31 C32 C33 121.38(18) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.14(18) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C29 120.74(17) . . ?
C33 C34 C35 132.85(18) . . ?
C29 C34 C35 106.40(16) . . ?
C36 C35 C34 141.33(18) . . ?
C36 C35 C27 111.25(17) . . ?
C34 C35 C27 107.42(16) . . ?
C35 C36 C37 108.01(17) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 H36 126.0 . . ?
C38 C37 C26 121.08(18) . . ?
C38 C37 C36 130.33(18) . . ?
C26 C37 C36 108.59(16) . . ?
C37 C38 C39 120.09(18) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 121.01(17) . . ?
C38 C39 C24 119.00(17) . . ?
C40 C39 C24 119.99(17) . . ?
C11 C40 C39 120.40(17) . . ?
C11 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C46 C41 C42 117.14(18) . . ?
C46 C41 C13 121.40(17) . . ?
C42 C41 C13 121.45(17) . . ?
C43 C42 C41 120.92(19) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 121.39(19) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 117.40(19) . . ?
C45 C44 C61 121.96(19) . . ?
C43 C44 C61 120.63(19) . . ?
C46 C45 C44 121.65(19) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C41 121.43(19) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C56 C51 C52 117.55(18) . . ?
C56 C51 C28 121.28(17) . . ?
C52 C51 C28 121.13(18) . . ?
C53 C52 C51 120.62(19) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.92(19) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C55 117.39(18) . . ?
C53 C54 C71 119.73(18) . . ?
C55 C54 C71 122.86(19) . . ?
C56 C55 C54 121.06(19) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 121.41(19) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C44 C61 C62 114.31(17) . . ?
C44 C61 H61A 108.7 . . ?
C62 C61 H61A 108.7 . . ?
C44 C61 H61B 108.7 . . ?
C62 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 C63 112.68(18) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 C62 113.57(18) . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 C65 113.5(2) . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C16 C66 C67 115.83(16) . . ?
C16 C66 H66A 108.3 . . ?
C67 C66 H66A 108.3 . . ?
C16 C66 H66B 108.3 . . ?
C67 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C68 C67 C66 113.35(16) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 C69 112.45(17) . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 C68 113.77(18) . . ?
C70 C69 H69A 108.8 . . ?
C68 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
C68 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C54 C71 C72 116.03(18) . . ?
C54 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
C54 C71 H71B 108.3 . . ?
C72 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C73 C72 C71 111.74(18) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 C74 115.16(19) . . ?
C72 C73 H73A 108.5 . . ?
C74 C73 H73A 108.5 . . ?
C72 C73 H73B 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C75 C74 C73 113.60(19) . . ?
C75 C74 H74A 108.8 . . ?
C73 C74 H74A 108.8 . . ?
C75 C74 H74B 108.8 . . ?
C73 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C31 C76 C77 115.72(16) . . ?
C31 C76 H76A 108.4 . . ?
C77 C76 H76A 108.4 . . ?
C31 C76 H76B 108.4 . . ?
C77 C76 H76B 108.4 . . ?
H76A C76 H76B 107.4 . . ?
C78 C77 C76 113.63(17) . . ?
C78 C77 H77A 108.8 . . ?
C76 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
C76 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C77 C78 C79 112.80(17) . . ?
C77 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C78 113.38(18) . . ?
C80 C79 H79A 108.9 . . ?
C78 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
C78 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C40 C11 C12 C13 7.6(4) . . . . ?
C22 C11 C12 C13 -172.1(2) . . . . ?
C40 C11 C12 C20 -178.7(2) . . . . ?
C22 C11 C12 C20 1.54(19) . . . . ?
C20 C12 C13 C41 -176.56(18) . . . . ?
C11 C12 C13 C41 -3.0(4) . . . . ?
C20 C12 C13 C14 2.3(2) . . . . ?
C11 C12 C13 C14 175.9(2) . . . . ?
C12 C13 C14 C15 177.34(19) . . . . ?
C41 C13 C14 C15 -3.7(3) . . . . ?
C12 C13 C14 C19 -1.3(2) . . . . ?
C41 C13 C14 C19 177.68(17) . . . . ?
C19 C14 C15 C16 -1.7(3) . . . . ?
C13 C14 C15 C16 179.84(18) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C66 -178.74(17) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C66 C16 C17 C18 -179.99(17) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C14 0.9(3) . . . . ?
C17 C18 C19 C20 -179.80(19) . . . . ?
C15 C14 C19 C18 0.4(3) . . . . ?
C13 C14 C19 C18 179.19(16) . . . . ?
C15 C14 C19 C20 -179.10(16) . . . . ?
C13 C14 C19 C20 -0.3(2) . . . . ?
C18 C19 C20 C21 6.9(4) . . . . ?
C14 C19 C20 C21 -173.7(2) . . . . ?
C18 C19 C20 C12 -177.7(2) . . . . ?
C14 C19 C20 C12 1.7(2) . . . . ?
C13 C12 C20 C21 174.30(16) . . . . ?
C11 C12 C20 C21 -1.7(2) . . . . ?
C13 C12 C20 C19 -2.6(2) . . . . ?
C11 C12 C20 C19 -178.55(14) . . . . ?
C19 C20 C21 C22 176.3(2) . . . . ?
C12 C20 C21 C22 1.1(2) . . . . ?
C40 C11 C22 C23 -1.4(3) . . . . ?
C12 C11 C22 C23 178.40(17) . . . . ?
C40 C11 C22 C21 179.25(16) . . . . ?
C12 C11 C22 C21 -0.9(2) . . . . ?
C20 C21 C22 C23 -179.34(19) . . . . ?
C20 C21 C22 C11 -0.1(2) . . . . ?
C11 C22 C23 C24 1.8(3) . . . . ?
C21 C22 C23 C24 -179.04(18) . . . . ?
C22 C23 C24 C25 176.76(17) . . . . ?
C22 C23 C24 C39 -1.0(3) . . . . ?
C23 C24 C25 C26 -177.53(17) . . . . ?
C39 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C37 -2.4(3) . . . . ?
C24 C25 C26 C27 -179.96(19) . . . . ?
C25 C26 C27 C28 -3.5(4) . . . . ?
C37 C26 C27 C28 178.7(2) . . . . ?
C25 C26 C27 C35 175.7(2) . . . . ?
C37 C26 C27 C35 -2.07(19) . . . . ?
C35 C27 C28 C51 179.00(17) . . . . ?
C26 C27 C28 C51 -1.8(4) . . . . ?
C35 C27 C28 C29 -0.9(2) . . . . ?
C26 C27 C28 C29 178.3(2) . . . . ?
C27 C28 C29 C30 177.69(19) . . . . ?
C51 C28 C29 C30 -2.2(3) . . . . ?
C27 C28 C29 C34 0.2(2) . . . . ?
C51 C28 C29 C34 -179.67(17) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C28 C29 C30 C31 -177.54(18) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C29 C30 C31 C76 177.84(17) . . . . ?
C30 C31 C32 C33 2.2(3) . . . . ?
C76 C31 C32 C33 -177.29(18) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C33 C34 C29 -1.3(3) . . . . ?
C32 C33 C34 C35 177.57(19) . . . . ?
C30 C29 C34 C33 1.8(3) . . . . ?
C28 C29 C34 C33 179.65(16) . . . . ?
C30 C29 C34 C35 -177.33(16) . . . . ?
C28 C29 C34 C35 0.5(2) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C29 C34 C35 C36 178.4(2) . . . . ?
C33 C34 C35 C27 180.0(2) . . . . ?
C29 C34 C35 C27 -1.0(2) . . . . ?
C28 C27 C35 C36 -178.42(16) . . . . ?
C26 C27 C35 C36 2.1(2) . . . . ?
C28 C27 C35 C34 1.2(2) . . . . ?
C26 C27 C35 C34 -178.28(14) . . . . ?
C34 C35 C36 C37 179.4(2) . . . . ?
C27 C35 C36 C37 -1.2(2) . . . . ?
C25 C26 C37 C38 2.3(3) . . . . ?
C27 C26 C37 C38 -179.52(17) . . . . ?
C25 C26 C37 C36 -176.79(16) . . . . ?
C27 C26 C37 C36 1.4(2) . . . . ?
C35 C36 C37 C38 -179.11(19) . . . . ?
C35 C36 C37 C26 -0.2(2) . . . . ?
C26 C37 C38 C39 0.1(3) . . . . ?
C36 C37 C38 C39 178.93(18) . . . . ?
C37 C38 C39 C40 177.77(17) . . . . ?
C37 C38 C39 C24 -2.2(3) . . . . ?
C25 C24 C39 C38 2.1(3) . . . . ?
C23 C24 C39 C38 179.93(17) . . . . ?
C25 C24 C39 C40 -177.89(17) . . . . ?
C23 C24 C39 C40 -0.1(3) . . . . ?
C22 C11 C40 C39 0.3(3) . . . . ?
C12 C11 C40 C39 -179.46(19) . . . . ?
C38 C39 C40 C11 -179.57(17) . . . . ?
C24 C39 C40 C11 0.4(3) . . . . ?
C12 C13 C41 C46 -39.4(3) . . . . ?
C14 C13 C41 C46 141.92(19) . . . . ?
C12 C13 C41 C42 140.8(2) . . . . ?
C14 C13 C41 C42 -37.9(3) . . . . ?
C46 C41 C42 C43 -1.5(3) . . . . ?
C13 C41 C42 C43 178.33(19) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C45 2.4(3) . . . . ?
C42 C43 C44 C61 -178.6(2) . . . . ?
C43 C44 C45 C46 -1.7(3) . . . . ?
C61 C44 C45 C46 179.31(19) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C42 C41 C46 C45 2.2(3) . . . . ?
C13 C41 C46 C45 -177.62(19) . . . . ?
C27 C28 C51 C56 -34.3(3) . . . . ?
C29 C28 C51 C56 145.56(18) . . . . ?
C27 C28 C51 C52 143.3(2) . . . . ?
C29 C28 C51 C52 -36.8(3) . . . . ?
C56 C51 C52 C53 2.1(3) . . . . ?
C28 C51 C52 C53 -175.60(18) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C52 C53 C54 C71 177.97(19) . . . . ?
C53 C54 C55 C56 0.4(3) . . . . ?
C71 C54 C55 C56 -178.09(19) . . . . ?
C54 C55 C56 C51 1.1(3) . . . . ?
C52 C51 C56 C55 -2.3(3) . . . . ?
C28 C51 C56 C55 175.42(18) . . . . ?
C45 C44 C61 C62 66.9(3) . . . . ?
C43 C44 C61 C62 -112.1(2) . . . . ?
C44 C61 C62 C63 177.79(19) . . . . ?
C61 C62 C63 C64 167.30(19) . . . . ?
C62 C63 C64 C65 -74.0(2) . . . . ?
C17 C16 C66 C67 -11.2(3) . . . . ?
C15 C16 C66 C67 169.28(17) . . . . ?
C16 C66 C67 C68 -176.76(16) . . . . ?
C66 C67 C68 C69 -177.73(17) . . . . ?
C67 C68 C69 C70 -179.17(18) . . . . ?
C53 C54 C71 C72 -148.28(19) . . . . ?
C55 C54 C71 C72 30.2(3) . . . . ?
C54 C71 C72 C73 171.31(18) . . . . ?
C71 C72 C73 C74 -178.43(19) . . . . ?
C72 C73 C74 C75 -67.9(3) . . . . ?
C32 C31 C76 C77 5.8(3) . . . . ?
C30 C31 C76 C77 -173.68(17) . . . . ?
C31 C76 C77 C78 175.66(17) . . . . ?
C76 C77 C78 C79 177.84(17) . . . . ?
C77 C78 C79 C80 178.77(19) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_kos8
_database_code_depnum_ccdc_archive 'CCDC 1941693'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-07-19 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H49 Cl3'
_chemical_formula_weight         816.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9846(9)
_cell_length_b                   15.2085(14)
_cell_length_c                   15.4812(14)
_cell_angle_alpha                101.680(3)
_cell_angle_beta                 95.697(3)
_cell_angle_gamma                108.613(3)
_cell_volume                     2147.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1032
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.41

_exptl_crystal_description       plank
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15088
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         21.116
_diffrn_reflns_theta_full        21.116
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4673
_reflns_number_gt                2108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4673
_refine_ls_number_parameters     598
_refine_ls_number_restraints     785
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2490
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C11_1 C 0.9992(6) 1.0785(4) 0.9217(4) 0.0246(16) Uani 1 1 d D . . . .
H11_1 H 1.060023 1.135923 0.910751 0.030 Uiso 1 1 calc R U . . .
C12_1 C 0.8682(6) 1.0312(4) 0.8687(4) 0.0231(16) Uani 1 1 d D . . . .
C13_1 C 0.7950(6) 1.0536(4) 0.7940(4) 0.0314(17) Uani 1 1 d D . . . .
H13_1 H 0.832338 1.108209 0.771121 0.038 Uiso 1 1 calc R U . . .
C14_1 C 0.6664(6) 0.9843(4) 0.7632(4) 0.0272(16) Uani 1 1 d D . . . .
C15_1 C 0.5376(6) 0.9553(4) 0.6963(4) 0.0278(16) Uani 1 1 d D . . . .
C16_1 C 0.4968(6) 0.9956(5) 0.6298(4) 0.0348(18) Uani 1 1 d D . . . .
H16_1 H 0.556729 1.055953 0.623942 0.042 Uiso 1 1 calc R U . . .
C17_1 C 0.3657(7) 0.9454(5) 0.5718(4) 0.0378(19) Uani 1 1 d D . . . .
H17_1 H 0.337602 0.971916 0.525610 0.045 Uiso 1 1 calc R U . . .
C18_1 C 0.2747(7) 0.8571(5) 0.5800(4) 0.0322(17) Uani 1 1 d D . . . .
C19_1 C 0.3158(6) 0.8170(4) 0.6466(4) 0.0301(17) Uani 1 1 d D . . . .
H19_1 H 0.254939 0.756829 0.652186 0.036 Uiso 1 1 calc R U . . .
C20_1 C 0.4466(7) 0.8653(4) 0.7054(4) 0.0291(16) Uani 1 1 d D . . . .
C21_1 C 0.5179(6) 0.8374(4) 0.7787(4) 0.0235(16) Uani 1 1 d D . . . .
C22_1 C 0.6467(6) 0.9107(4) 0.8133(4) 0.0297(17) Uani 1 1 d D . . . .
C23_1 C 0.7758(6) 0.9418(4) 0.8822(4) 0.0273(16) Uani 1 1 d D . . . .
C24_1 C 0.8176(6) 0.9073(4) 0.9507(4) 0.0280(17) Uani 1 1 d D . . . .
H24_1 H 0.755213 0.849877 0.960824 0.034 Uiso 1 1 calc R U . . .
C25_1 C 0.9530(6) 0.9561(4) 1.0068(4) 0.0243(16) Uani 1 1 d D . . . .
C26_1 C 0.1348(7) 0.8061(5) 0.5140(4) 0.0411(19) Uani 1 1 d D . . . .
H26A_1 H 0.075611 0.847474 0.516945 0.049 Uiso 0.642(12) 1 calc R U P A 1
H26B_1 H 0.080283 0.746340 0.529648 0.049 Uiso 0.642(12) 1 calc R U P A 1
H26C_1 H 0.088567 0.745071 0.530164 0.049 Uiso 0.358(12) 1 calc R U P A 2
H26D_1 H 0.073418 0.845115 0.527398 0.049 Uiso 0.358(12) 1 calc R U P A 2
C27_1 C 0.166(2) 0.7824(17) 0.4194(7) 0.065(6) Uani 0.642(12) 1 d D U P A 1
H27A_1 H 0.226588 0.741593 0.417662 0.078 Uiso 0.642(12) 1 calc R U P A 1
H27B_1 H 0.222651 0.842593 0.405167 0.078 Uiso 0.642(12) 1 calc R U P A 1
C28_1 C 0.0321(12) 0.7310(9) 0.3478(8) 0.073(5) Uani 0.642(12) 1 d D U P A 1
H28A_1 H 0.060023 0.718035 0.288865 0.109 Uiso 0.642(12) 1 calc R U P A 1
H28B_1 H -0.023001 0.670501 0.360424 0.109 Uiso 0.642(12) 1 calc R U P A 1
H28C_1 H -0.026941 0.771606 0.347915 0.109 Uiso 0.642(12) 1 calc R U P A 1
C31_1 C 0.4623(6) 0.7475(4) 0.8066(4) 0.0272(16) Uani 1 1 d D . . . .
C32_1 C 0.3167(6) 0.7063(4) 0.8105(4) 0.0321(18) Uani 1 1 d D . . . .
H32_1 H 0.251079 0.735869 0.793563 0.039 Uiso 1 1 calc R U . . .
C33_1 C 0.2677(7) 0.6228(4) 0.8390(5) 0.0396(19) Uani 1 1 d D . . . .
H33_1 H 0.168637 0.596198 0.841515 0.047 Uiso 1 1 calc R U . . .
C34_1 C 0.3595(7) 0.5772(5) 0.8640(5) 0.0426(19) Uani 1 1 d D . . . .
C35_1 C 0.5036(7) 0.6181(4) 0.8579(5) 0.044(2) Uani 1 1 d D . . . .
H35_1 H 0.568765 0.587883 0.874036 0.052 Uiso 1 1 calc R U . . .
C36_1 C 0.5551(6) 0.7011(4) 0.8292(4) 0.0377(19) Uani 1 1 d D . . . .
H36_1 H 0.653736 0.726301 0.825033 0.045 Uiso 1 1 calc R U . . .
C37_1 C 0.3067(8) 0.4846(5) 0.8927(5) 0.062(2) Uani 1 1 d D . . . .
H37A_1 H 0.384370 0.481577 0.935723 0.075 Uiso 0.61(5) 1 calc R U P B 1
H37B_1 H 0.224765 0.484138 0.923921 0.075 Uiso 0.61(5) 1 calc R U P B 1
H37C_1 H 0.356158 0.495173 0.954537 0.075 Uiso 0.39(5) 1 calc R U P B 2
H37D_1 H 0.202807 0.468187 0.893983 0.075 Uiso 0.39(5) 1 calc R U P B 2
C38_1 C 0.261(4) 0.3985(11) 0.8163(14) 0.070(7) Uani 0.61(5) 1 d D U P B 1
H38A_1 H 0.342592 0.399332 0.784740 0.084 Uiso 0.61(5) 1 calc R U P B 1
H38B_1 H 0.182660 0.401310 0.773526 0.084 Uiso 0.61(5) 1 calc R U P B 1
C39_1 C 0.208(4) 0.3035(12) 0.846(3) 0.099(11) Uani 0.61(5) 1 d D U P B 1
H39A_1 H 0.179112 0.249272 0.792826 0.149 Uiso 0.61(5) 1 calc R U P B 1
H39B_1 H 0.285514 0.299513 0.886993 0.149 Uiso 0.61(5) 1 calc R U P B 1
H39C_1 H 0.125509 0.301493 0.875774 0.149 Uiso 0.61(5) 1 calc R U P B 1
C27B_1 C 0.123(5) 0.781(3) 0.4136(10) 0.072(9) Uani 0.358(12) 1 d D U P A 2
H27C_1 H 0.175543 0.838457 0.393789 0.086 Uiso 0.358(12) 1 calc R U P A 2
H27D_1 H 0.020657 0.758507 0.384688 0.086 Uiso 0.358(12) 1 calc R U P A 2
C28B_1 C 0.186(3) 0.702(2) 0.3867(18) 0.138(12) Uani 0.358(12) 1 d D U P A 2
H28D_1 H 0.178814 0.685331 0.321422 0.206 Uiso 0.358(12) 1 calc R U P A 2
H28E_1 H 0.287230 0.725278 0.415237 0.206 Uiso 0.358(12) 1 calc R U P A 2
H28F_1 H 0.132822 0.645574 0.406163 0.206 Uiso 0.358(12) 1 calc R U P A 2
C38B_1 C 0.329(6) 0.4016(17) 0.835(3) 0.077(11) Uani 0.39(5) 1 d D U P B 2
H38C_1 H 0.432379 0.417135 0.832463 0.092 Uiso 0.39(5) 1 calc R U P B 2
H38D_1 H 0.276783 0.388463 0.773236 0.092 Uiso 0.39(5) 1 calc R U P B 2
C39B_1 C 0.274(5) 0.311(2) 0.872(5) 0.094(13) Uani 0.39(5) 1 d D U P B 2
H39D_1 H 0.290110 0.257199 0.832392 0.141 Uiso 0.39(5) 1 calc R U P B 2
H39E_1 H 0.327007 0.323570 0.932220 0.141 Uiso 0.39(5) 1 calc R U P B 2
H39F_1 H 0.171600 0.294933 0.873065 0.141 Uiso 0.39(5) 1 calc R U P B 2
C11_2 C 0.4955(6) 1.0820(4) 0.9259(4) 0.0247(16) Uani 1 1 d D . . . .
H11_2 H 0.553964 1.141336 0.917241 0.030 Uiso 1 1 calc R U . . .
C12_2 C 0.3645(6) 1.0334(4) 0.8719(4) 0.0249(16) Uani 1 1 d D . . . .
C13_2 C 0.2926(6) 1.0565(4) 0.7977(4) 0.0254(16) Uani 1 1 d D . . . .
H13_2 H 0.330446 1.111531 0.775511 0.030 Uiso 1 1 calc R U . . .
C14_2 C 0.1643(6) 0.9873(4) 0.7660(4) 0.0265(16) Uani 1 1 d D . . . .
C15_2 C 0.0397(6) 0.9565(4) 0.6949(4) 0.0283(16) Uani 1 1 d D . . . .
C16_2 C -0.0009(7) 0.9996(5) 0.6317(4) 0.0352(18) Uani 1 1 d D . . . .
H16_2 H 0.057979 1.061652 0.629174 0.042 Uiso 1 1 calc R U . . .
C17_2 C -0.1292(7) 0.9509(5) 0.5717(4) 0.0370(18) Uani 1 1 d D . . . .
H17_2 H -0.156675 0.979920 0.527401 0.044 Uiso 1 1 calc R U . . .
C18_2 C -0.2192(6) 0.8599(5) 0.5751(4) 0.0336(17) Uani 1 1 d D . . . .
C19_2 C -0.1782(6) 0.8178(4) 0.6398(4) 0.0319(18) Uani 1 1 d D . . . .
H19_2 H -0.239226 0.756855 0.643526 0.038 Uiso 1 1 calc R U . . .
C20_2 C -0.0483(6) 0.8641(4) 0.6995(4) 0.0261(16) Uani 1 1 d D . . . .
C21_2 C 0.0223(6) 0.8355(4) 0.7726(4) 0.0259(16) Uani 1 1 d D . . . .
C22_2 C 0.1446(6) 0.9112(4) 0.8132(4) 0.0236(15) Uani 1 1 d D . . . .
C23_2 C 0.2738(6) 0.9428(4) 0.8831(4) 0.0219(16) Uani 1 1 d D . . . .
C24_2 C 0.3180(6) 0.9056(4) 0.9490(4) 0.0212(16) Uani 1 1 d D . . . .
H24_2 H 0.257634 0.846555 0.957337 0.025 Uiso 1 1 calc R U . . .
C25_2 C 0.4543(6) 0.9550(4) 1.0051(4) 0.0241(16) Uani 1 1 d D . . . .
C26_2 C -0.3561(6) 0.8084(5) 0.5082(4) 0.0402(19) Uani 1 1 d D . . . .
H26A_2 H -0.421520 0.845183 0.517710 0.048 Uiso 1 1 calc R U . . .
H26B_2 H -0.403111 0.745001 0.519670 0.048 Uiso 1 1 calc R U . . .
C27_2 C -0.3363(7) 0.7941(5) 0.4119(4) 0.058(2) Uani 1 1 d D . . . .
H27A_2 H -0.264871 0.761974 0.403431 0.070 Uiso 1 1 calc R U . . .
H27B_2 H -0.296691 0.857633 0.398960 0.070 Uiso 1 1 calc R U . . .
C28_2 C -0.4736(7) 0.7352(5) 0.3447(5) 0.065(3) Uani 1 1 d D . . . .
H28A_2 H -0.452323 0.728918 0.283763 0.097 Uiso 1 1 calc R U . . .
H28B_2 H -0.512406 0.671413 0.355795 0.097 Uiso 1 1 calc R U . . .
H28C_2 H -0.544271 0.767210 0.351318 0.097 Uiso 1 1 calc R U . . .
C31_2 C -0.0362(6) 0.7415(4) 0.7927(4) 0.0249(16) Uani 1 1 d D . . . .
C32_2 C -0.0965(6) 0.6581(4) 0.7239(4) 0.0352(18) Uani 1 1 d D . . . .
H32_2 H -0.096434 0.662188 0.663467 0.042 Uiso 1 1 calc R U . . .
C33_2 C -0.1560(7) 0.5701(4) 0.7413(5) 0.044(2) Uani 1 1 d D . . . .
H33_2 H -0.195705 0.514959 0.692577 0.053 Uiso 1 1 calc R U . . .
C34_2 C -0.1597(7) 0.5596(5) 0.8275(5) 0.0368(18) Uani 1 1 d D . . . .
C35_2 C -0.0971(7) 0.6423(4) 0.8965(5) 0.0382(18) Uani 1 1 d D . . . .
H35_2 H -0.095772 0.637305 0.956714 0.046 Uiso 1 1 calc R U . . .
C36_2 C -0.0367(6) 0.7315(4) 0.8803(4) 0.0291(17) Uani 1 1 d D . . . .
H36_2 H 0.004820 0.786383 0.929198 0.035 Uiso 1 1 calc R U . . .
C37_2 C -0.2309(7) 0.4627(4) 0.8461(5) 0.054(2) Uani 1 1 d D . . . .
H37A_2 H -0.288457 0.470826 0.893592 0.065 Uiso 1 1 calc R U . . .
H37B_2 H -0.297888 0.419648 0.791218 0.065 Uiso 1 1 calc R U . . .
C38_2 C -0.1300(8) 0.4155(5) 0.8743(5) 0.060(2) Uani 1 1 d D . . . .
H38A_2 H -0.063402 0.457684 0.929704 0.072 Uiso 1 1 calc R U . . .
H38B_2 H -0.072099 0.406902 0.827068 0.072 Uiso 1 1 calc R U . . .
C39_2 C -0.2091(8) 0.3173(5) 0.8916(5) 0.072(3) Uani 1 1 d D . . . .
H39A_2 H -0.138885 0.289009 0.909970 0.108 Uiso 1 1 calc R U . . .
H39B_2 H -0.265029 0.325640 0.939241 0.108 Uiso 1 1 calc R U . . .
H39C_2 H -0.273725 0.274863 0.836617 0.108 Uiso 1 1 calc R U . . .
C41 C 0.2820(15) 0.5277(9) 0.6035(13) 0.114(8) Uani 0.573(5) 1 d D U P C 1
H41 H 0.324616 0.551304 0.668718 0.137 Uiso 0.573(5) 1 calc R U P C 1
Cl1 Cl 0.1086(6) 0.5250(4) 0.5865(5) 0.162(3) Uani 0.573(5) 1 d D U P C 1
Cl2 Cl 0.2795(11) 0.4150(5) 0.5631(8) 0.182(5) Uani 0.573(5) 1 d D U P C 1
Cl3 Cl 0.3724(12) 0.6030(6) 0.5453(8) 0.207(6) Uani 0.573(5) 1 d D U P C 1
C41B C 0.3237(18) 0.5334(14) 0.5901(17) 0.122(11) Uani 0.427(5) 1 d D U P C 2
H41B H 0.290873 0.565270 0.642737 0.146 Uiso 0.427(5) 1 calc R U P C 2
Cl1B Cl 0.4965(9) 0.5426(6) 0.6217(5) 0.142(4) Uani 0.427(5) 1 d D U P C 2
Cl2B Cl 0.2199(16) 0.4157(10) 0.5582(11) 0.276(11) Uani 0.427(5) 1 d D U P C 2
Cl3B Cl 0.2958(15) 0.5812(10) 0.5029(8) 0.163(6) Uani 0.427(5) 1 d D U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11_1 C12_1 1.359(7) . ?
C11_1 C25_1 1.421(8) 2_777 ?
C11_1 H11_1 0.9500 . ?
C12_1 C23_1 1.447(7) . ?
C12_1 C13_1 1.462(7) . ?
C13_1 C14_1 1.341(7) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.452(7) . ?
C14_1 C22_1 1.461(7) . ?
C15_1 C16_1 1.391(7) . ?
C15_1 C20_1 1.425(7) . ?
C16_1 C17_1 1.398(7) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.398(8) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.392(7) . ?
C18_1 C26_1 1.517(7) . ?
C19_1 C20_1 1.398(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.482(7) . ?
C21_1 C22_1 1.374(7) . ?
C21_1 C31_1 1.473(7) . ?
C22_1 C23_1 1.469(8) . ?
C23_1 C24_1 1.361(7) . ?
C24_1 C25_1 1.414(7) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C25_1 1.437(11) 2_777 ?
C26_1 C27B_1 1.505(15) . ?
C26_1 C27_1 1.524(12) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C26_1 H26C_1 0.9900 . ?
C26_1 H26D_1 0.9900 . ?
C27_1 C28_1 1.525(15) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C31_1 C36_1 1.390(8) . ?
C31_1 C32_1 1.400(7) . ?
C32_1 C33_1 1.386(7) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.384(8) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.395(8) . ?
C34_1 C37_1 1.511(8) . ?
C35_1 C36_1 1.382(7) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.484(13) . ?
C37_1 C38B_1 1.484(15) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C37_1 H37C_1 0.9900 . ?
C37_1 H37D_1 0.9900 . ?
C38_1 C39_1 1.550(12) . ?
C38_1 H38A_1 0.9900 . ?
C38_1 H38B_1 0.9900 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C27B_1 C28B_1 1.533(17) . ?
C27B_1 H27C_1 0.9900 . ?
C27B_1 H27D_1 0.9900 . ?
C28B_1 H28D_1 0.9800 . ?
C28B_1 H28E_1 0.9800 . ?
C28B_1 H28F_1 0.9800 . ?
C38B_1 C39B_1 1.555(15) . ?
C38B_1 H38C_1 0.9900 . ?
C38B_1 H38D_1 0.9900 . ?
C39B_1 H39D_1 0.9800 . ?
C39B_1 H39E_1 0.9800 . ?
C39B_1 H39F_1 0.9800 . ?
C11_2 C12_2 1.369(7) . ?
C11_2 C25_2 1.422(8) 2_677 ?
C11_2 H11_2 0.9500 . ?
C12_2 C23_2 1.442(7) . ?
C12_2 C13_2 1.454(7) . ?
C13_2 C14_2 1.340(7) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.458(7) . ?
C14_2 C22_2 1.463(7) . ?
C15_2 C16_2 1.379(7) . ?
C15_2 C20_2 1.420(7) . ?
C16_2 C17_2 1.390(7) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.404(8) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.388(7) . ?
C18_2 C26_2 1.504(7) . ?
C19_2 C20_2 1.395(7) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.484(7) . ?
C21_2 C22_2 1.367(7) . ?
C21_2 C31_2 1.471(7) . ?
C22_2 C23_2 1.477(7) . ?
C23_2 C24_2 1.364(7) . ?
C24_2 C25_2 1.421(7) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C25_2 1.433(11) 2_677 ?
C26_2 C27_2 1.504(8) . ?
C26_2 H26A_2 0.9900 . ?
C26_2 H26B_2 0.9900 . ?
C27_2 C28_2 1.523(8) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C31_2 C32_2 1.395(8) . ?
C31_2 C36_2 1.395(7) . ?
C32_2 C33_2 1.373(7) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.378(8) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.391(8) . ?
C34_2 C37_2 1.517(8) . ?
C35_2 C36_2 1.383(7) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.491(8) . ?
C37_2 H37A_2 0.9900 . ?
C37_2 H37B_2 0.9900 . ?
C38_2 C39_2 1.542(8) . ?
C38_2 H38A_2 0.9900 . ?
C38_2 H38B_2 0.9900 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C41 Cl3 1.690(13) . ?
C41 Cl2 1.693(12) . ?
C41 Cl1 1.710(14) . ?
C41 H41 1.0000 . ?
C41B Cl2B 1.697(14) . ?
C41B Cl3B 1.698(14) . ?
C41B Cl1B 1.699(15) . ?
C41B H41B 1.0000 . ?

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_1 C11_1 C25_1 121.4(6) . 2_777 ?
C12_1 C11_1 H11_1 119.3 . . ?
C25_1 C11_1 H11_1 119.3 2_777 . ?
C11_1 C12_1 C23_1 120.2(5) . . ?
C11_1 C12_1 C13_1 131.3(6) . . ?
C23_1 C12_1 C13_1 108.4(5) . . ?
C14_1 C13_1 C12_1 108.7(5) . . ?
C14_1 C13_1 H13_1 125.6 . . ?
C12_1 C13_1 H13_1 125.6 . . ?
C13_1 C14_1 C15_1 142.3(6) . . ?
C13_1 C14_1 C22_1 110.5(5) . . ?
C15_1 C14_1 C22_1 107.3(5) . . ?
C16_1 C15_1 C20_1 120.5(6) . . ?
C16_1 C15_1 C14_1 133.0(6) . . ?
C20_1 C15_1 C14_1 106.5(5) . . ?
C15_1 C16_1 C17_1 118.5(6) . . ?
C15_1 C16_1 H16_1 120.7 . . ?
C17_1 C16_1 H16_1 120.7 . . ?
C18_1 C17_1 C16_1 121.8(6) . . ?
C18_1 C17_1 H17_1 119.1 . . ?
C16_1 C17_1 H17_1 119.1 . . ?
C19_1 C18_1 C17_1 119.5(6) . . ?
C19_1 C18_1 C26_1 121.5(6) . . ?
C17_1 C18_1 C26_1 119.0(6) . . ?
C18_1 C19_1 C20_1 120.1(6) . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 119.6(6) . . ?
C19_1 C20_1 C21_1 131.0(6) . . ?
C15_1 C20_1 C21_1 109.3(5) . . ?
C22_1 C21_1 C31_1 127.1(5) . . ?
C22_1 C21_1 C20_1 106.5(5) . . ?
C31_1 C21_1 C20_1 126.3(5) . . ?
C21_1 C22_1 C14_1 110.3(5) . . ?
C21_1 C22_1 C23_1 142.8(6) . . ?
C14_1 C22_1 C23_1 106.8(5) . . ?
C24_1 C23_1 C12_1 119.8(6) . . ?
C24_1 C23_1 C22_1 134.6(6) . . ?
C12_1 C23_1 C22_1 105.5(5) . . ?
C23_1 C24_1 C25_1 120.6(6) . . ?
C23_1 C24_1 H24_1 119.7 . . ?
C25_1 C24_1 H24_1 119.7 . . ?
C24_1 C25_1 C11_1 122.1(5) . 2_777 ?
C24_1 C25_1 C25_1 120.2(7) . 2_777 ?
C11_1 C25_1 C25_1 117.7(7) 2_777 2_777 ?
C27B_1 C26_1 C18_1 124.7(18) . . ?
C18_1 C26_1 C27_1 109.6(8) . . ?
C18_1 C26_1 H26A_1 109.7 . . ?
C27_1 C26_1 H26A_1 109.7 . . ?
C18_1 C26_1 H26B_1 109.7 . . ?
C27_1 C26_1 H26B_1 109.7 . . ?
H26A_1 C26_1 H26B_1 108.2 . . ?
C27B_1 C26_1 H26C_1 106.1 . . ?
C18_1 C26_1 H26C_1 106.1 . . ?
C27B_1 C26_1 H26D_1 106.1 . . ?
C18_1 C26_1 H26D_1 106.1 . . ?
H26C_1 C26_1 H26D_1 106.3 . . ?
C26_1 C27_1 C28_1 113.7(13) . . ?
C26_1 C27_1 H27A_1 108.8 . . ?
C28_1 C27_1 H27A_1 108.8 . . ?
C26_1 C27_1 H27B_1 108.8 . . ?
C28_1 C27_1 H27B_1 108.8 . . ?
H27A_1 C27_1 H27B_1 107.7 . . ?
C27_1 C28_1 H28A_1 109.5 . . ?
C27_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C27_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C36_1 C31_1 C32_1 118.5(5) . . ?
C36_1 C31_1 C21_1 119.9(5) . . ?
C32_1 C31_1 C21_1 121.6(6) . . ?
C33_1 C32_1 C31_1 120.5(6) . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C34_1 C33_1 C32_1 121.7(6) . . ?
C34_1 C33_1 H33_1 119.2 . . ?
C32_1 C33_1 H33_1 119.2 . . ?
C33_1 C34_1 C35_1 117.0(6) . . ?
C33_1 C34_1 C37_1 122.1(6) . . ?
C35_1 C34_1 C37_1 120.8(6) . . ?
C36_1 C35_1 C34_1 122.5(6) . . ?
C36_1 C35_1 H35_1 118.8 . . ?
C34_1 C35_1 H35_1 118.8 . . ?
C35_1 C36_1 C31_1 119.8(6) . . ?
C35_1 C36_1 H36_1 120.1 . . ?
C31_1 C36_1 H36_1 120.1 . . ?
C38_1 C37_1 C34_1 112.9(11) . . ?
C38B_1 C37_1 C34_1 115.1(15) . . ?
C38_1 C37_1 H37A_1 109.0 . . ?
C34_1 C37_1 H37A_1 109.0 . . ?
C38_1 C37_1 H37B_1 109.0 . . ?
C34_1 C37_1 H37B_1 109.0 . . ?
H37A_1 C37_1 H37B_1 107.8 . . ?
C38B_1 C37_1 H37C_1 108.5 . . ?
C34_1 C37_1 H37C_1 108.5 . . ?
C38B_1 C37_1 H37D_1 108.5 . . ?
C34_1 C37_1 H37D_1 108.5 . . ?
H37C_1 C37_1 H37D_1 107.5 . . ?
C37_1 C38_1 C39_1 113.0(14) . . ?
C37_1 C38_1 H38A_1 109.0 . . ?
C39_1 C38_1 H38A_1 109.0 . . ?
C37_1 C38_1 H38B_1 109.0 . . ?
C39_1 C38_1 H38B_1 109.0 . . ?
H38A_1 C38_1 H38B_1 107.8 . . ?
C38_1 C39_1 H39A_1 109.5 . . ?
C38_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C38_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C26_1 C27B_1 C28B_1 108.7(18) . . ?
C26_1 C27B_1 H27C_1 110.0 . . ?
C28B_1 C27B_1 H27C_1 110.0 . . ?
C26_1 C27B_1 H27D_1 110.0 . . ?
C28B_1 C27B_1 H27D_1 110.0 . . ?
H27C_1 C27B_1 H27D_1 108.3 . . ?
C27B_1 C28B_1 H28D_1 109.5 . . ?
C27B_1 C28B_1 H28E_1 109.5 . . ?
H28D_1 C28B_1 H28E_1 109.5 . . ?
C27B_1 C28B_1 H28F_1 109.5 . . ?
H28D_1 C28B_1 H28F_1 109.5 . . ?
H28E_1 C28B_1 H28F_1 109.5 . . ?
C37_1 C38B_1 C39B_1 111.0(19) . . ?
C37_1 C38B_1 H38C_1 109.4 . . ?
C39B_1 C38B_1 H38C_1 109.4 . . ?
C37_1 C38B_1 H38D_1 109.4 . . ?
C39B_1 C38B_1 H38D_1 109.4 . . ?
H38C_1 C38B_1 H38D_1 108.0 . . ?
C38B_1 C39B_1 H39D_1 109.5 . . ?
C38B_1 C39B_1 H39E_1 109.5 . . ?
H39D_1 C39B_1 H39E_1 109.5 . . ?
C38B_1 C39B_1 H39F_1 109.5 . . ?
H39D_1 C39B_1 H39F_1 109.5 . . ?
H39E_1 C39B_1 H39F_1 109.5 . . ?
C12_2 C11_2 C25_2 121.1(6) . 2_677 ?
C12_2 C11_2 H11_2 119.4 . . ?
C25_2 C11_2 H11_2 119.4 2_677 . ?
C11_2 C12_2 C23_2 120.7(5) . . ?
C11_2 C12_2 C13_2 130.7(5) . . ?
C23_2 C12_2 C13_2 108.6(5) . . ?
C14_2 C13_2 C12_2 108.8(5) . . ?
C14_2 C13_2 H13_2 125.6 . . ?
C12_2 C13_2 H13_2 125.6 . . ?
C13_2 C14_2 C15_2 141.9(6) . . ?
C13_2 C14_2 C22_2 110.7(5) . . ?
C15_2 C14_2 C22_2 107.1(5) . . ?
C16_2 C15_2 C20_2 120.8(6) . . ?
C16_2 C15_2 C14_2 132.6(6) . . ?
C20_2 C15_2 C14_2 106.6(5) . . ?
C15_2 C16_2 C17_2 119.0(6) . . ?
C15_2 C16_2 H16_2 120.5 . . ?
C17_2 C16_2 H16_2 120.5 . . ?
C16_2 C17_2 C18_2 121.5(6) . . ?
C16_2 C17_2 H17_2 119.2 . . ?
C18_2 C17_2 H17_2 119.2 . . ?
C19_2 C18_2 C17_2 118.9(6) . . ?
C19_2 C18_2 C26_2 120.9(6) . . ?
C17_2 C18_2 C26_2 120.2(6) . . ?
C18_2 C19_2 C20_2 120.7(6) . . ?
C18_2 C19_2 H19_2 119.6 . . ?
C20_2 C19_2 H19_2 119.6 . . ?
C19_2 C20_2 C15_2 118.9(6) . . ?
C19_2 C20_2 C21_2 132.0(6) . . ?
C15_2 C20_2 C21_2 109.1(5) . . ?
C22_2 C21_2 C31_2 129.6(5) . . ?
C22_2 C21_2 C20_2 107.0(5) . . ?
C31_2 C21_2 C20_2 123.4(5) . . ?
C21_2 C22_2 C14_2 110.2(5) . . ?
C21_2 C22_2 C23_2 143.5(5) . . ?
C14_2 C22_2 C23_2 106.0(5) . . ?
C24_2 C23_2 C12_2 119.8(5) . . ?
C24_2 C23_2 C22_2 134.5(5) . . ?
C12_2 C23_2 C22_2 105.7(5) . . ?
C23_2 C24_2 C25_2 120.0(5) . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C24_2 C25_2 C11_2 121.7(5) . 2_677 ?
C24_2 C25_2 C25_2 120.9(7) . 2_677 ?
C11_2 C25_2 C25_2 117.4(7) 2_677 2_677 ?
C18_2 C26_2 C27_2 114.5(5) . . ?
C18_2 C26_2 H26A_2 108.6 . . ?
C27_2 C26_2 H26A_2 108.6 . . ?
C18_2 C26_2 H26B_2 108.6 . . ?
C27_2 C26_2 H26B_2 108.6 . . ?
H26A_2 C26_2 H26B_2 107.6 . . ?
C26_2 C27_2 C28_2 114.2(6) . . ?
C26_2 C27_2 H27A_2 108.7 . . ?
C28_2 C27_2 H27A_2 108.7 . . ?
C26_2 C27_2 H27B_2 108.7 . . ?
C28_2 C27_2 H27B_2 108.7 . . ?
H27A_2 C27_2 H27B_2 107.6 . . ?
C27_2 C28_2 H28A_2 109.5 . . ?
C27_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C27_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C32_2 C31_2 C36_2 117.0(5) . . ?
C32_2 C31_2 C21_2 120.8(6) . . ?
C36_2 C31_2 C21_2 122.2(6) . . ?
C33_2 C32_2 C31_2 121.6(6) . . ?
C33_2 C32_2 H32_2 119.2 . . ?
C31_2 C32_2 H32_2 119.2 . . ?
C32_2 C33_2 C34_2 121.9(6) . . ?
C32_2 C33_2 H33_2 119.1 . . ?
C34_2 C33_2 H33_2 119.1 . . ?
C33_2 C34_2 C35_2 116.8(6) . . ?
C33_2 C34_2 C37_2 121.6(6) . . ?
C35_2 C34_2 C37_2 121.6(6) . . ?
C36_2 C35_2 C34_2 122.2(6) . . ?
C36_2 C35_2 H35_2 118.9 . . ?
C34_2 C35_2 H35_2 118.9 . . ?
C35_2 C36_2 C31_2 120.5(6) . . ?
C35_2 C36_2 H36_2 119.7 . . ?
C31_2 C36_2 H36_2 119.7 . . ?
C38_2 C37_2 C34_2 114.9(6) . . ?
C38_2 C37_2 H37A_2 108.5 . . ?
C34_2 C37_2 H37A_2 108.5 . . ?
C38_2 C37_2 H37B_2 108.5 . . ?
C34_2 C37_2 H37B_2 108.5 . . ?
H37A_2 C37_2 H37B_2 107.5 . . ?
C37_2 C38_2 C39_2 112.3(6) . . ?
C37_2 C38_2 H38A_2 109.1 . . ?
C39_2 C38_2 H38A_2 109.1 . . ?
C37_2 C38_2 H38B_2 109.1 . . ?
C39_2 C38_2 H38B_2 109.1 . . ?
H38A_2 C38_2 H38B_2 107.9 . . ?
C38_2 C39_2 H39A_2 109.5 . . ?
C38_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C38_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
Cl3 C41 Cl2 111.1(10) . . ?
Cl3 C41 Cl1 106.2(10) . . ?
Cl2 C41 Cl1 107.5(9) . . ?
Cl3 C41 H41 110.6 . . ?
Cl2 C41 H41 110.6 . . ?
Cl1 C41 H41 110.6 . . ?
Cl2B C41B Cl3B 106.8(13) . . ?
Cl2B C41B Cl1B 108.6(12) . . ?
Cl3B C41B Cl1B 114.9(13) . . ?
Cl2B C41B H41B 108.8 . . ?
Cl3B C41B H41B 108.8 . . ?
Cl1B C41B H41B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25_1 C11_1 C12_1 C23_1 -2.2(9) 2_777 . . . ?
C25_1 C11_1 C12_1 C13_1 178.1(6) 2_777 . . . ?
C11_1 C12_1 C13_1 C14_1 -179.9(6) . . . . ?
C23_1 C12_1 C13_1 C14_1 0.4(7) . . . . ?
C12_1 C13_1 C14_1 C15_1 179.3(8) . . . . ?
C12_1 C13_1 C14_1 C22_1 -1.3(7) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.5(14) . . . . ?
C22_1 C14_1 C15_1 C16_1 -178.9(7) . . . . ?
C13_1 C14_1 C15_1 C20_1 177.7(8) . . . . ?
C22_1 C14_1 C15_1 C20_1 -1.6(7) . . . . ?
C20_1 C15_1 C16_1 C17_1 -0.7(10) . . . . ?
C14_1 C15_1 C16_1 C17_1 176.3(6) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.0(10) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.9(10) . . . . ?
C16_1 C17_1 C18_1 C26_1 -179.3(6) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.6(10) . . . . ?
C26_1 C18_1 C19_1 C20_1 178.9(6) . . . . ?
C18_1 C19_1 C20_1 C15_1 -0.4(9) . . . . ?
C18_1 C19_1 C20_1 C21_1 -177.1(6) . . . . ?
C16_1 C15_1 C20_1 C19_1 0.5(10) . . . . ?
C14_1 C15_1 C20_1 C19_1 -177.3(6) . . . . ?
C16_1 C15_1 C20_1 C21_1 177.9(5) . . . . ?
C14_1 C15_1 C20_1 C21_1 0.2(7) . . . . ?
C19_1 C20_1 C21_1 C22_1 178.4(6) . . . . ?
C15_1 C20_1 C21_1 C22_1 1.4(7) . . . . ?
C19_1 C20_1 C21_1 C31_1 0.0(11) . . . . ?
C15_1 C20_1 C21_1 C31_1 -177.1(6) . . . . ?
C31_1 C21_1 C22_1 C14_1 176.0(6) . . . . ?
C20_1 C21_1 C22_1 C14_1 -2.4(7) . . . . ?
C31_1 C21_1 C22_1 C23_1 -2.1(13) . . . . ?
C20_1 C21_1 C22_1 C23_1 179.5(8) . . . . ?
C13_1 C14_1 C22_1 C21_1 -177.0(5) . . . . ?
C15_1 C14_1 C22_1 C21_1 2.6(7) . . . . ?
C13_1 C14_1 C22_1 C23_1 1.8(7) . . . . ?
C15_1 C14_1 C22_1 C23_1 -178.6(5) . . . . ?
C11_1 C12_1 C23_1 C24_1 2.9(9) . . . . ?
C13_1 C12_1 C23_1 C24_1 -177.3(6) . . . . ?
C11_1 C12_1 C23_1 C22_1 -179.0(6) . . . . ?
C13_1 C12_1 C23_1 C22_1 0.7(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 -5.7(15) . . . . ?
C14_1 C22_1 C23_1 C24_1 176.2(7) . . . . ?
C21_1 C22_1 C23_1 C12_1 176.6(8) . . . . ?
C14_1 C22_1 C23_1 C12_1 -1.5(7) . . . . ?
C12_1 C23_1 C24_1 C25_1 -2.4(10) . . . . ?
C22_1 C23_1 C24_1 C25_1 -179.8(6) . . . . ?
C23_1 C24_1 C25_1 C11_1 -179.3(6) . . . 2_777 ?
C23_1 C24_1 C25_1 C25_1 1.3(11) . . . 2_777 ?
C19_1 C18_1 C26_1 C27B_1 -123.4(18) . . . . ?
C17_1 C18_1 C26_1 C27B_1 54.9(18) . . . . ?
C19_1 C18_1 C26_1 C27_1 -116.5(11) . . . . ?
C17_1 C18_1 C26_1 C27_1 61.9(12) . . . . ?
C18_1 C26_1 C27_1 C28_1 -179.8(13) . . . . ?
C22_1 C21_1 C31_1 C36_1 -38.6(10) . . . . ?
C20_1 C21_1 C31_1 C36_1 139.6(6) . . . . ?
C22_1 C21_1 C31_1 C32_1 141.8(7) . . . . ?
C20_1 C21_1 C31_1 C32_1 -40.0(9) . . . . ?
C36_1 C31_1 C32_1 C33_1 1.9(10) . . . . ?
C21_1 C31_1 C32_1 C33_1 -178.5(6) . . . . ?
C31_1 C32_1 C33_1 C34_1 -0.3(10) . . . . ?
C32_1 C33_1 C34_1 C35_1 -1.0(11) . . . . ?
C32_1 C33_1 C34_1 C37_1 -178.2(7) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.6(11) . . . . ?
C37_1 C34_1 C35_1 C36_1 177.9(7) . . . . ?
C34_1 C35_1 C36_1 C31_1 1.0(11) . . . . ?
C32_1 C31_1 C36_1 C35_1 -2.2(10) . . . . ?
C21_1 C31_1 C36_1 C35_1 178.1(6) . . . . ?
C33_1 C34_1 C37_1 C38_1 88.2(18) . . . . ?
C35_1 C34_1 C37_1 C38_1 -89.0(18) . . . . ?
C33_1 C34_1 C37_1 C38B_1 118(3) . . . . ?
C35_1 C34_1 C37_1 C38B_1 -59(3) . . . . ?
C34_1 C37_1 C38_1 C39_1 179.5(13) . . . . ?
C18_1 C26_1 C27B_1 C28B_1 69(3) . . . . ?
C34_1 C37_1 C38B_1 C39B_1 178.6(19) . . . . ?
C25_2 C11_2 C12_2 C23_2 -0.4(9) 2_677 . . . ?
C25_2 C11_2 C12_2 C13_2 -179.4(6) 2_677 . . . ?
C11_2 C12_2 C13_2 C14_2 -179.2(6) . . . . ?
C23_2 C12_2 C13_2 C14_2 1.7(7) . . . . ?
C12_2 C13_2 C14_2 C15_2 -175.8(8) . . . . ?
C12_2 C13_2 C14_2 C22_2 -3.0(7) . . . . ?
C13_2 C14_2 C15_2 C16_2 -8.9(14) . . . . ?
C22_2 C14_2 C15_2 C16_2 178.1(7) . . . . ?
C13_2 C14_2 C15_2 C20_2 171.8(8) . . . . ?
C22_2 C14_2 C15_2 C20_2 -1.2(7) . . . . ?
C20_2 C15_2 C16_2 C17_2 -0.5(10) . . . . ?
C14_2 C15_2 C16_2 C17_2 -179.8(6) . . . . ?
C15_2 C16_2 C17_2 C18_2 1.1(10) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.3(10) . . . . ?
C16_2 C17_2 C18_2 C26_2 -178.9(6) . . . . ?
C17_2 C18_2 C19_2 C20_2 -1.3(10) . . . . ?
C26_2 C18_2 C19_2 C20_2 177.3(6) . . . . ?
C18_2 C19_2 C20_2 C15_2 1.9(10) . . . . ?
C18_2 C19_2 C20_2 C21_2 -178.6(6) . . . . ?
C16_2 C15_2 C20_2 C19_2 -1.0(10) . . . . ?
C14_2 C15_2 C20_2 C19_2 178.4(6) . . . . ?
C16_2 C15_2 C20_2 C21_2 179.4(6) . . . . ?
C14_2 C15_2 C20_2 C21_2 -1.2(7) . . . . ?
C19_2 C20_2 C21_2 C22_2 -176.3(7) . . . . ?
C15_2 C20_2 C21_2 C22_2 3.3(7) . . . . ?
C19_2 C20_2 C21_2 C31_2 3.7(11) . . . . ?
C15_2 C20_2 C21_2 C31_2 -176.7(6) . . . . ?
C31_2 C21_2 C22_2 C14_2 175.9(6) . . . . ?
C20_2 C21_2 C22_2 C14_2 -4.0(7) . . . . ?
C31_2 C21_2 C22_2 C23_2 3.9(14) . . . . ?
C20_2 C21_2 C22_2 C23_2 -176.1(8) . . . . ?
C13_2 C14_2 C22_2 C21_2 -172.0(5) . . . . ?
C15_2 C14_2 C22_2 C21_2 3.4(7) . . . . ?
C13_2 C14_2 C22_2 C23_2 3.1(7) . . . . ?
C15_2 C14_2 C22_2 C23_2 178.5(5) . . . . ?
C11_2 C12_2 C23_2 C24_2 0.9(9) . . . . ?
C13_2 C12_2 C23_2 C24_2 -179.9(5) . . . . ?
C11_2 C12_2 C23_2 C22_2 -178.9(5) . . . . ?
C13_2 C12_2 C23_2 C22_2 0.2(7) . . . . ?
C21_2 C22_2 C23_2 C24_2 -9.5(14) . . . . ?
C14_2 C22_2 C23_2 C24_2 178.3(7) . . . . ?
C21_2 C22_2 C23_2 C12_2 170.3(8) . . . . ?
C14_2 C22_2 C23_2 C12_2 -1.9(6) . . . . ?
C12_2 C23_2 C24_2 C25_2 -1.3(9) . . . . ?
C22_2 C23_2 C24_2 C25_2 178.4(6) . . . . ?
C23_2 C24_2 C25_2 C11_2 -179.5(6) . . . 2_677 ?
C23_2 C24_2 C25_2 C25_2 1.3(11) . . . 2_677 ?
C19_2 C18_2 C26_2 C27_2 -122.2(7) . . . . ?
C17_2 C18_2 C26_2 C27_2 56.4(9) . . . . ?
C18_2 C26_2 C27_2 C28_2 175.4(6) . . . . ?
C22_2 C21_2 C31_2 C32_2 -138.9(7) . . . . ?
C20_2 C21_2 C31_2 C32_2 41.0(9) . . . . ?
C22_2 C21_2 C31_2 C36_2 42.3(10) . . . . ?
C20_2 C21_2 C31_2 C36_2 -137.8(6) . . . . ?
C36_2 C31_2 C32_2 C33_2 1.1(9) . . . . ?
C21_2 C31_2 C32_2 C33_2 -177.8(6) . . . . ?
C31_2 C32_2 C33_2 C34_2 0.2(11) . . . . ?
C32_2 C33_2 C34_2 C35_2 -1.5(10) . . . . ?
C32_2 C33_2 C34_2 C37_2 177.5(6) . . . . ?
C33_2 C34_2 C35_2 C36_2 1.5(10) . . . . ?
C37_2 C34_2 C35_2 C36_2 -177.5(6) . . . . ?
C34_2 C35_2 C36_2 C31_2 -0.2(10) . . . . ?
C32_2 C31_2 C36_2 C35_2 -1.1(9) . . . . ?
C21_2 C31_2 C36_2 C35_2 177.8(6) . . . . ?
C33_2 C34_2 C37_2 C38_2 101.9(8) . . . . ?
C35_2 C34_2 C37_2 C38_2 -79.1(9) . . . . ?
C34_2 C37_2 C38_2 C39_2 -179.7(6) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.058


# start Validation Reply Form
_vrf_THETM01_kos8                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 0.99 \%A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In order to compensate 
for the lack of information we used all possible local symmetry 
restraints (SHELX SAME command) and rigid bond restraints (SHELX RIGU 
command) for all atoms. 
;

_vrf_PLAT214_kos8                
;
PROBLEM: Atom C41 (Anion/Solvent) ADP max/min Ratio 6.8 prolat
RESPONSE: this is the carbon atom of a severly disordered solvent
chloroform molecule. This could be modelled satisfactorily but not
perfectly. So this alert is not too alarming for us. 
;
####################################################################### 
# 
# 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_kos10
_database_code_depnum_ccdc_archive 'CCDC 1941694'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2019-07-19 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H57 Cl3'
_chemical_formula_weight         872.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7669(7)
_cell_length_b                   15.3758(11)
_cell_length_c                   17.3850(12)
_cell_angle_alpha                73.683(2)
_cell_angle_beta                 85.076(2)
_cell_angle_gamma                71.659(2)
_cell_volume                     2378.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3362
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.84

_exptl_crystal_description       plank
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36198
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.220
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_full        24.406
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7825
_reflns_number_gt                3624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1107P)²+0.5516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7825
_refine_ls_number_parameters     600
_refine_ls_number_restraints     628
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2403
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C11_1 C 0.0803(4) -0.0893(2) 0.9411(2) 0.0237(9) Uani 1 1 d D . . . .
H11_1 H 0.076649 -0.149566 0.938820 0.028 Uiso 1 1 calc R U . . .
C12_1 C 0.1663(4) -0.0453(2) 0.8890(2) 0.0234(9) Uani 1 1 d D . . . .
C13_1 C 0.2636(4) -0.0765(3) 0.8265(2) 0.0259(9) Uani 1 1 d D . . . .
H13_1 H 0.279939 -0.134688 0.812989 0.031 Uiso 1 1 calc R U . . .
C14_1 C 0.3261(4) -0.0082(3) 0.7914(2) 0.0263(9) Uani 1 1 d D . . . .
C15_1 C 0.4274(4) 0.0160(3) 0.7284(2) 0.0270(9) Uani 1 1 d D . . . .
C16_1 C 0.5119(4) -0.0318(3) 0.6755(2) 0.0327(10) Uani 1 1 d D . . . .
H16_1 H 0.510555 -0.093627 0.676587 0.039 Uiso 1 1 calc R U . . .
C17_1 C 0.5981(4) 0.0122(3) 0.6213(2) 0.0349(10) Uani 1 1 d D . . . .
H17_1 H 0.656425 -0.020658 0.585498 0.042 Uiso 1 1 calc R U . . .
C18_1 C 0.6018(4) 0.1034(3) 0.6177(2) 0.0319(10) Uani 1 1 d D . . . .
C19_1 C 0.5173(4) 0.1506(3) 0.6711(2) 0.0292(9) Uani 1 1 d D . . . .
H19_1 H 0.518782 0.212554 0.669498 0.035 Uiso 1 1 calc R U . . .
C20_1 C 0.4308(4) 0.1078(3) 0.7266(2) 0.0257(9) Uani 1 1 d D . . . .
C21_1 C 0.3303(3) 0.1428(2) 0.7887(2) 0.0230(9) Uani 1 1 d D . . . .
C22_1 C 0.2723(4) 0.0722(2) 0.8264(2) 0.0231(8) Uani 1 1 d D . . . .
C23_1 C 0.1717(3) 0.0468(2) 0.8903(2) 0.0206(8) Uani 1 1 d D . . . .
C24_1 C 0.0937(3) 0.0895(3) 0.9461(2) 0.0236(9) Uani 1 1 d D . . . .
H24_1 H 0.099901 0.149286 0.947930 0.028 Uiso 1 1 calc R U . . .
C25_1 C 0.0034(4) 0.0457(2) 1.0015(2) 0.0220(9) Uani 1 1 d D . . . .
C26_1 C 0.6914(4) 0.1500(3) 0.5559(2) 0.0387(11) Uani 1 1 d D . . . .
H26A_1 H 0.786020 0.102820 0.552036 0.046 Uiso 1 1 calc R U . . .
H26B_1 H 0.708923 0.201773 0.573102 0.046 Uiso 1 1 calc R U . . .
C27_1 C 0.6200(4) 0.1909(3) 0.4738(2) 0.0424(11) Uani 1 1 d D . . . .
H27A_1 H 0.523257 0.235431 0.478532 0.051 Uiso 1 1 calc R U . . .
H27B_1 H 0.606651 0.138429 0.455798 0.051 Uiso 1 1 calc R U . . .
C28_1 C 0.7052(5) 0.2429(3) 0.4105(2) 0.0544(13) Uani 1 1 d D . . . .
H28A_1 H 0.712714 0.298239 0.426472 0.065 Uiso 1 1 calc R U . . .
H28B_1 H 0.804176 0.199842 0.408165 0.065 Uiso 1 1 calc R U . . .
C29_1 C 0.6372(8) 0.2773(5) 0.3279(3) 0.121(3) Uani 1 1 d D . . . .
H29A_1 H 0.703946 0.300367 0.288117 0.182 Uiso 1 1 calc R U . . .
H29B_1 H 0.547351 0.329088 0.327202 0.182 Uiso 1 1 calc R U . . .
H29C_1 H 0.616230 0.224654 0.315096 0.182 Uiso 1 1 calc R U . . .
C31_1 C 0.2983(4) 0.2379(2) 0.8006(2) 0.0249(9) Uani 1 1 d D . . . .
C32_1 C 0.4060(4) 0.2800(3) 0.8007(2) 0.0327(10) Uani 1 1 d D . . . .
H32_1 H 0.503923 0.245858 0.793940 0.039 Uiso 1 1 calc R U . . .
C33_1 C 0.3724(4) 0.3698(3) 0.8104(3) 0.0420(11) Uani 1 1 d D . . . .
H33_1 H 0.448225 0.395954 0.811027 0.050 Uiso 1 1 calc R U . . .
C34_1 C 0.2310(4) 0.4240(3) 0.8193(3) 0.0446(12) Uani 1 1 d D . . . .
C35_1 C 0.1236(4) 0.3817(3) 0.8194(3) 0.0473(12) Uani 1 1 d D . . . .
H35_1 H 0.025919 0.416424 0.825764 0.057 Uiso 1 1 calc R U . . .
C36_1 C 0.1552(4) 0.2912(3) 0.8105(2) 0.0337(10) Uani 1 1 d D . . . .
H36_1 H 0.079375 0.264625 0.811195 0.040 Uiso 1 1 calc R U . . .
C37_1 C 0.1918(5) 0.5267(3) 0.8238(3) 0.0618(14) Uani 1 1 d D . . . .
H37A_1 H 0.282495 0.542215 0.824804 0.074 Uiso 1 1 calc R U . . .
H37B_1 H 0.139866 0.568622 0.773907 0.074 Uiso 1 1 calc R U . . .
C38_1 C 0.1043(6) 0.5503(3) 0.8913(3) 0.0727(16) Uani 1 1 d D . . . .
H38A_1 H 0.159932 0.513434 0.941168 0.087 Uiso 1 1 calc R U . . .
H38B_1 H 0.017465 0.529502 0.893537 0.087 Uiso 1 1 calc R U . . .
C39_1 C 0.0557(6) 0.6557(3) 0.8893(3) 0.0683(15) Uani 1 1 d D . . . .
H39A_1 H 0.142035 0.676164 0.890075 0.082 Uiso 1 1 calc R U . . .
H39B_1 H 0.003369 0.693339 0.838495 0.082 Uiso 1 1 calc R U . . .
C40_1 C -0.0384(6) 0.6765(4) 0.9571(3) 0.0742(16) Uani 1 1 d D . . . .
H40A_1 H -0.070805 0.745227 0.951014 0.111 Uiso 1 1 calc R U . . .
H40B_1 H 0.015462 0.643770 1.007465 0.111 Uiso 1 1 calc R U . . .
H40C_1 H -0.122317 0.654266 0.957979 0.111 Uiso 1 1 calc R U . . .
C11_2 C 0.5861(4) -0.0919(3) 0.9452(2) 0.0254(9) Uani 1 1 d D . . . .
H11_2 H 0.586552 -0.153926 0.945608 0.030 Uiso 1 1 calc R U . . .
C12_2 C 0.6702(4) -0.0481(2) 0.8917(2) 0.0236(9) Uani 1 1 d D . . . .
C13_2 C 0.7672(4) -0.0800(3) 0.8296(2) 0.0279(9) Uani 1 1 d D . . . .
H13_2 H 0.784554 -0.138937 0.817240 0.033 Uiso 1 1 calc R U . . .
C14_2 C 0.8283(4) -0.0113(2) 0.7925(2) 0.0249(9) Uani 1 1 d D . . . .
C15_2 C 0.9268(4) 0.0116(3) 0.7276(2) 0.0260(9) Uani 1 1 d D . . . .
C16_2 C 1.0119(4) -0.0386(3) 0.6767(2) 0.0334(10) Uani 1 1 d D . . . .
H16_2 H 1.010646 -0.100946 0.679407 0.040 Uiso 1 1 calc R U . . .
C17_2 C 1.0994(4) 0.0043(3) 0.6214(2) 0.0352(10) Uani 1 1 d D . . . .
H17_2 H 1.157618 -0.029602 0.586203 0.042 Uiso 1 1 calc R U . . .
C18_2 C 1.1041(4) 0.0953(3) 0.6163(2) 0.0300(9) Uani 1 1 d D . . . .
C19_2 C 1.0182(4) 0.1451(3) 0.6677(2) 0.0296(9) Uani 1 1 d D . . . .
H19_2 H 1.021263 0.206908 0.665375 0.036 Uiso 1 1 calc R U . . .
C20_2 C 0.9281(4) 0.1048(3) 0.7222(2) 0.0262(9) Uani 1 1 d D . . . .
C21_2 C 0.8281(4) 0.1417(2) 0.7837(2) 0.0250(9) Uani 1 1 d D . . . .
C22_2 C 0.7743(4) 0.0701(2) 0.8261(2) 0.0242(9) Uani 1 1 d D . . . .
C23_2 C 0.6733(3) 0.0459(2) 0.8907(2) 0.0228(8) Uani 1 1 d D . . . .
C24_2 C 0.5906(3) 0.0905(2) 0.9442(2) 0.0225(9) Uani 1 1 d D . . . .
H24_2 H 0.592539 0.151948 0.944089 0.027 Uiso 1 1 calc R U . . .
C25_2 C 0.5019(4) 0.0460(2) 0.9998(2) 0.0237(9) Uani 1 1 d D . . . .
C26_2 C 1.1977(4) 0.1395(3) 0.5548(2) 0.0356(10) Uani 1 1 d D . . . .
H26A_2 H 1.290176 0.090432 0.550768 0.043 Uiso 1 1 calc R U . . .
H26B_2 H 1.219374 0.189651 0.572474 0.043 Uiso 1 1 calc R U . . .
C27_2 C 1.1257(4) 0.1828(3) 0.4725(2) 0.0364(10) Uani 1 1 d D . . . .
H27A_2 H 1.106589 0.132058 0.454620 0.044 Uiso 1 1 calc R U . . .
H27B_2 H 1.031646 0.230096 0.477391 0.044 Uiso 1 1 calc R U . . .
C28_2 C 1.2152(5) 0.2311(3) 0.4091(2) 0.0423(11) Uani 1 1 d D . . . .
H28A_2 H 1.315047 0.187734 0.410978 0.051 Uiso 1 1 calc R U . . .
H28B_2 H 1.219150 0.289142 0.421765 0.051 Uiso 1 1 calc R U . . .
C29_2 C 1.1553(6) 0.2582(4) 0.3245(3) 0.0680(15) Uani 1 1 d D . . . .
H29A_2 H 1.218546 0.287123 0.286091 0.102 Uiso 1 1 calc R U . . .
H29B_2 H 1.058368 0.303890 0.321405 0.102 Uiso 1 1 calc R U . . .
H29C_2 H 1.150339 0.201171 0.311679 0.102 Uiso 1 1 calc R U . . .
C31_2 C 0.7960(4) 0.2388(3) 0.7912(2) 0.0270(9) Uani 1 1 d D . . . .
C32_2 C 0.7746(4) 0.3166(3) 0.7227(2) 0.0376(10) Uani 1 1 d D . . . .
H32_2 H 0.780971 0.306250 0.671009 0.045 Uiso 1 1 calc R U . . .
C33_2 C 0.7442(4) 0.4082(3) 0.7299(3) 0.0414(11) Uani 1 1 d D . . . .
H33_2 H 0.730605 0.459613 0.682800 0.050 Uiso 1 1 calc R U . . .
C34_2 C 0.7331(4) 0.4271(3) 0.8046(3) 0.0357(10) Uani 1 1 d D . . . .
C35_2 C 0.7539(4) 0.3496(3) 0.8715(3) 0.0358(10) Uani 1 1 d D . . . .
H35_2 H 0.748079 0.360170 0.923105 0.043 Uiso 1 1 calc R U . . .
C36_2 C 0.7825(4) 0.2582(3) 0.8659(2) 0.0294(9) Uani 1 1 d D . . . .
H36_2 H 0.793170 0.207461 0.913409 0.035 Uiso 1 1 calc R U . . .
C37_2 C 0.7018(5) 0.5275(3) 0.8107(3) 0.0525(13) Uani 1 1 d D . . . .
H37A_2 H 0.794968 0.539022 0.814088 0.063 Uiso 1 1 calc R U . . .
H37B_2 H 0.653970 0.571576 0.760381 0.063 Uiso 1 1 calc R U . . .
C38_2 C 0.6114(5) 0.5523(3) 0.8784(3) 0.0579(14) Uani 1 1 d D . . . .
H38A_2 H 0.664264 0.513375 0.928761 0.069 Uiso 1 1 calc R U . . .
H38B_2 H 0.522718 0.534097 0.878648 0.069 Uiso 1 1 calc R U . . .
C39_2 C 0.5676(5) 0.6555(3) 0.8789(3) 0.0539(13) Uani 1 1 d D . . . .
H39A_2 H 0.655742 0.674019 0.879485 0.065 Uiso 1 1 calc R U . . .
H39B_2 H 0.514590 0.694950 0.828692 0.065 Uiso 1 1 calc R U . . .
C40_2 C 0.4753(6) 0.6771(4) 0.9484(3) 0.0808(18) Uani 1 1 d D . . . .
H40A_2 H 0.441275 0.745986 0.941189 0.121 Uiso 1 1 calc R U . . .
H40B_2 H 0.531770 0.646000 0.997972 0.121 Uiso 1 1 calc R U . . .
H40C_2 H 0.392313 0.653324 0.951526 0.121 Uiso 1 1 calc R U . . .
C51 C 0.7595(11) 0.5560(6) 0.3929(7) 0.093(6) Uani 0.682(8) 1 d D . P A 1
H51 H 0.751852 0.593651 0.335382 0.111 Uiso 0.682(8) 1 calc R U P A 1
Cl1 Cl 0.5970(6) 0.5391(5) 0.4171(4) 0.242(4) Uani 0.682(8) 1 d D . P A 1
Cl2 Cl 0.8063(12) 0.6197(3) 0.4428(5) 0.281(6) Uani 0.682(8) 1 d D . P A 1
Cl3 Cl 0.8899(5) 0.4510(3) 0.3962(2) 0.139(2) Uani 0.682(8) 1 d D . P A 1
C51B C 0.778(2) 0.5646(14) 0.3995(15) 0.150(19) Uani 0.318(8) 1 d D . P A 2
H51B H 0.737896 0.596969 0.344262 0.180 Uiso 0.318(8) 1 calc R U P A 2
Cl1B Cl 0.6609(15) 0.5971(8) 0.4698(7) 0.182(6) Uani 0.318(8) 1 d D . P A 2
Cl2B Cl 0.9312(15) 0.5863(13) 0.4114(9) 0.268(10) Uani 0.318(8) 1 d D . P A 2
Cl3B Cl 0.800(3) 0.4468(10) 0.4248(15) 0.441(18) Uani 0.318(8) 1 d D . 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
C11_1 C12_1 1.367(5) . ?
C11_1 C25_1 1.416(5) 2_557 ?
C11_1 H11_1 0.9500 . ?
C12_1 C23_1 1.440(5) . ?
C12_1 C13_1 1.463(5) . ?
C13_1 C14_1 1.352(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.461(5) . ?
C14_1 C22_1 1.461(5) . ?
C15_1 C16_1 1.391(5) . ?
C15_1 C20_1 1.414(5) . ?
C16_1 C17_1 1.385(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.398(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.393(5) . ?
C18_1 C26_1 1.494(5) . ?
C19_1 C20_1 1.389(5) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.494(5) . ?
C21_1 C22_1 1.362(5) . ?
C21_1 C31_1 1.466(5) . ?
C22_1 C23_1 1.470(4) . ?
C23_1 C24_1 1.367(4) . ?
C24_1 C25_1 1.422(5) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C25_1 1.443(7) 2_557 ?
C26_1 C27_1 1.520(5) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 C28_1 1.520(5) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 C29_1 1.517(6) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C31_1 C32_1 1.399(5) . ?
C31_1 C36_1 1.405(5) . ?
C32_1 C33_1 1.371(5) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.392(5) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.396(5) . ?
C34_1 C37_1 1.527(6) . ?
C35_1 C36_1 1.377(5) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.452(6) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C38_1 C39_1 1.531(6) . ?
C38_1 H38A_1 0.9900 . ?
C38_1 H38B_1 0.9900 . ?
C39_1 C40_1 1.476(6) . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C11_2 C12_2 1.364(5) . ?
C11_2 C25_2 1.418(5) 2_657 ?
C11_2 H11_2 0.9500 . ?
C12_2 C23_2 1.450(5) . ?
C12_2 C13_2 1.461(5) . ?
C13_2 C14_2 1.354(5) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C22_2 1.458(5) . ?
C14_2 C15_2 1.458(5) . ?
C15_2 C16_2 1.386(5) . ?
C15_2 C20_2 1.414(5) . ?
C16_2 C17_2 1.396(5) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.391(5) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.392(5) . ?
C18_2 C26_2 1.502(5) . ?
C19_2 C20_2 1.388(5) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.494(5) . ?
C21_2 C22_2 1.369(5) . ?
C21_2 C31_2 1.467(5) . ?
C22_2 C23_2 1.476(5) . ?
C23_2 C24_2 1.367(4) . ?
C24_2 C25_2 1.418(5) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C25_2 1.424(7) 2_657 ?
C26_2 C27_2 1.526(5) . ?
C26_2 H26A_2 0.9900 . ?
C26_2 H26B_2 0.9900 . ?
C27_2 C28_2 1.521(5) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 C29_2 1.527(6) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C29_2 H29A_2 0.9800 . ?
C29_2 H29B_2 0.9800 . ?
C29_2 H29C_2 0.9800 . ?
C31_2 C36_2 1.399(5) . ?
C31_2 C32_2 1.406(5) . ?
C32_2 C33_2 1.385(5) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.396(5) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.386(5) . ?
C34_2 C37_2 1.508(5) . ?
C35_2 C36_2 1.375(5) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.474(6) . ?
C37_2 H37A_2 0.9900 . ?
C37_2 H37B_2 0.9900 . ?
C38_2 C39_2 1.510(5) . ?
C38_2 H38A_2 0.9900 . ?
C38_2 H38B_2 0.9900 . ?
C39_2 C40_2 1.493(6) . ?
C39_2 H39A_2 0.9900 . ?
C39_2 H39B_2 0.9900 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C51 Cl2 1.659(10) . ?
C51 Cl1 1.687(10) . ?
C51 Cl3 1.703(8) . ?
C51 H51 1.0000 . ?
C51B Cl2B 1.668(15) . ?
C51B Cl1B 1.673(15) . ?
C51B Cl3B 1.687(15) . ?
C51B H51B 1.0000 . ?

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_1 C11_1 C25_1 120.4(3) . 2_557 ?
C12_1 C11_1 H11_1 119.8 . . ?
C25_1 C11_1 H11_1 119.8 2_557 . ?
C11_1 C12_1 C23_1 120.9(3) . . ?
C11_1 C12_1 C13_1 130.4(3) . . ?
C23_1 C12_1 C13_1 108.8(3) . . ?
C14_1 C13_1 C12_1 108.1(3) . . ?
C14_1 C13_1 H13_1 125.9 . . ?
C12_1 C13_1 H13_1 125.9 . . ?
C13_1 C14_1 C15_1 142.5(3) . . ?
C13_1 C14_1 C22_1 110.6(3) . . ?
C15_1 C14_1 C22_1 106.8(3) . . ?
C16_1 C15_1 C20_1 120.1(3) . . ?
C16_1 C15_1 C14_1 133.2(3) . . ?
C20_1 C15_1 C14_1 106.7(3) . . ?
C17_1 C16_1 C15_1 118.9(4) . . ?
C17_1 C16_1 H16_1 120.5 . . ?
C15_1 C16_1 H16_1 120.5 . . ?
C16_1 C17_1 C18_1 122.1(4) . . ?
C16_1 C17_1 H17_1 119.0 . . ?
C18_1 C17_1 H17_1 119.0 . . ?
C19_1 C18_1 C17_1 118.6(3) . . ?
C19_1 C18_1 C26_1 121.0(4) . . ?
C17_1 C18_1 C26_1 120.4(3) . . ?
C20_1 C19_1 C18_1 120.5(4) . . ?
C20_1 C19_1 H19_1 119.7 . . ?
C18_1 C19_1 H19_1 119.7 . . ?
C19_1 C20_1 C15_1 119.8(3) . . ?
C19_1 C20_1 C21_1 131.1(3) . . ?
C15_1 C20_1 C21_1 109.1(3) . . ?
C22_1 C21_1 C31_1 128.8(3) . . ?
C22_1 C21_1 C20_1 106.6(3) . . ?
C31_1 C21_1 C20_1 124.5(3) . . ?
C21_1 C22_1 C14_1 110.7(3) . . ?
C21_1 C22_1 C23_1 142.8(3) . . ?
C14_1 C22_1 C23_1 106.5(3) . . ?
C24_1 C23_1 C12_1 119.7(3) . . ?
C24_1 C23_1 C22_1 134.4(3) . . ?
C12_1 C23_1 C22_1 105.9(3) . . ?
C23_1 C24_1 C25_1 121.0(3) . . ?
C23_1 C24_1 H24_1 119.5 . . ?
C25_1 C24_1 H24_1 119.5 . . ?
C11_1 C25_1 C24_1 122.0(3) 2_557 . ?
C11_1 C25_1 C25_1 119.3(4) 2_557 2_557 ?
C24_1 C25_1 C25_1 118.7(4) . 2_557 ?
C18_1 C26_1 C27_1 112.5(3) . . ?
C18_1 C26_1 H26A_1 109.1 . . ?
C27_1 C26_1 H26A_1 109.1 . . ?
C18_1 C26_1 H26B_1 109.1 . . ?
C27_1 C26_1 H26B_1 109.1 . . ?
H26A_1 C26_1 H26B_1 107.8 . . ?
C26_1 C27_1 C28_1 113.7(3) . . ?
C26_1 C27_1 H27A_1 108.8 . . ?
C28_1 C27_1 H27A_1 108.8 . . ?
C26_1 C27_1 H27B_1 108.8 . . ?
C28_1 C27_1 H27B_1 108.8 . . ?
H27A_1 C27_1 H27B_1 107.7 . . ?
C29_1 C28_1 C27_1 112.8(4) . . ?
C29_1 C28_1 H28A_1 109.0 . . ?
C27_1 C28_1 H28A_1 109.0 . . ?
C29_1 C28_1 H28B_1 109.0 . . ?
C27_1 C28_1 H28B_1 109.0 . . ?
H28A_1 C28_1 H28B_1 107.8 . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C32_1 C31_1 C36_1 117.4(3) . . ?
C32_1 C31_1 C21_1 122.3(3) . . ?
C36_1 C31_1 C21_1 120.3(3) . . ?
C33_1 C32_1 C31_1 120.9(4) . . ?
C33_1 C32_1 H32_1 119.5 . . ?
C31_1 C32_1 H32_1 119.5 . . ?
C32_1 C33_1 C34_1 122.3(4) . . ?
C32_1 C33_1 H33_1 118.8 . . ?
C34_1 C33_1 H33_1 118.8 . . ?
C33_1 C34_1 C35_1 116.6(4) . . ?
C33_1 C34_1 C37_1 122.6(4) . . ?
C35_1 C34_1 C37_1 120.7(4) . . ?
C36_1 C35_1 C34_1 122.0(4) . . ?
C36_1 C35_1 H35_1 119.0 . . ?
C34_1 C35_1 H35_1 119.0 . . ?
C35_1 C36_1 C31_1 120.7(4) . . ?
C35_1 C36_1 H36_1 119.6 . . ?
C31_1 C36_1 H36_1 119.6 . . ?
C38_1 C37_1 C34_1 117.0(4) . . ?
C38_1 C37_1 H37A_1 108.0 . . ?
C34_1 C37_1 H37A_1 108.0 . . ?
C38_1 C37_1 H37B_1 108.0 . . ?
C34_1 C37_1 H37B_1 108.0 . . ?
H37A_1 C37_1 H37B_1 107.3 . . ?
C37_1 C38_1 C39_1 115.2(5) . . ?
C37_1 C38_1 H38A_1 108.5 . . ?
C39_1 C38_1 H38A_1 108.5 . . ?
C37_1 C38_1 H38B_1 108.5 . . ?
C39_1 C38_1 H38B_1 108.5 . . ?
H38A_1 C38_1 H38B_1 107.5 . . ?
C40_1 C39_1 C38_1 113.1(5) . . ?
C40_1 C39_1 H39A_1 109.0 . . ?
C38_1 C39_1 H39A_1 109.0 . . ?
C40_1 C39_1 H39B_1 109.0 . . ?
C38_1 C39_1 H39B_1 109.0 . . ?
H39A_1 C39_1 H39B_1 107.8 . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C12_2 C11_2 C25_2 120.7(3) . 2_657 ?
C12_2 C11_2 H11_2 119.6 . . ?
C25_2 C11_2 H11_2 119.6 2_657 . ?
C11_2 C12_2 C23_2 120.7(3) . . ?
C11_2 C12_2 C13_2 130.7(3) . . ?
C23_2 C12_2 C13_2 108.6(3) . . ?
C14_2 C13_2 C12_2 108.5(3) . . ?
C14_2 C13_2 H13_2 125.8 . . ?
C12_2 C13_2 H13_2 125.8 . . ?
C13_2 C14_2 C22_2 110.7(3) . . ?
C13_2 C14_2 C15_2 141.6(3) . . ?
C22_2 C14_2 C15_2 107.7(3) . . ?
C16_2 C15_2 C20_2 120.1(3) . . ?
C16_2 C15_2 C14_2 133.4(3) . . ?
C20_2 C15_2 C14_2 106.5(3) . . ?
C15_2 C16_2 C17_2 118.6(4) . . ?
C15_2 C16_2 H16_2 120.7 . . ?
C17_2 C16_2 H16_2 120.7 . . ?
C18_2 C17_2 C16_2 122.0(4) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C17_2 C18_2 C19_2 118.9(3) . . ?
C17_2 C18_2 C26_2 120.2(3) . . ?
C19_2 C18_2 C26_2 120.8(4) . . ?
C20_2 C19_2 C18_2 120.3(4) . . ?
C20_2 C19_2 H19_2 119.9 . . ?
C18_2 C19_2 H19_2 119.9 . . ?
C19_2 C20_2 C15_2 120.0(3) . . ?
C19_2 C20_2 C21_2 130.9(3) . . ?
C15_2 C20_2 C21_2 109.0(3) . . ?
C22_2 C21_2 C31_2 129.6(3) . . ?
C22_2 C21_2 C20_2 106.9(3) . . ?
C31_2 C21_2 C20_2 123.4(3) . . ?
C21_2 C22_2 C14_2 109.8(3) . . ?
C21_2 C22_2 C23_2 143.3(3) . . ?
C14_2 C22_2 C23_2 106.7(3) . . ?
C24_2 C23_2 C12_2 119.2(3) . . ?
C24_2 C23_2 C22_2 135.2(3) . . ?
C12_2 C23_2 C22_2 105.6(3) . . ?
C23_2 C24_2 C25_2 120.6(3) . . ?
C23_2 C24_2 H24_2 119.7 . . ?
C25_2 C24_2 H24_2 119.7 . . ?
C11_2 C25_2 C24_2 121.3(3) 2_657 . ?
C11_2 C25_2 C25_2 118.6(4) 2_657 2_657 ?
C24_2 C25_2 C25_2 120.1(4) . 2_657 ?
C18_2 C26_2 C27_2 112.0(3) . . ?
C18_2 C26_2 H26A_2 109.2 . . ?
C27_2 C26_2 H26A_2 109.2 . . ?
C18_2 C26_2 H26B_2 109.2 . . ?
C27_2 C26_2 H26B_2 109.2 . . ?
H26A_2 C26_2 H26B_2 107.9 . . ?
C28_2 C27_2 C26_2 113.7(3) . . ?
C28_2 C27_2 H27A_2 108.8 . . ?
C26_2 C27_2 H27A_2 108.8 . . ?
C28_2 C27_2 H27B_2 108.8 . . ?
C26_2 C27_2 H27B_2 108.8 . . ?
H27A_2 C27_2 H27B_2 107.7 . . ?
C27_2 C28_2 C29_2 113.0(4) . . ?
C27_2 C28_2 H28A_2 109.0 . . ?
C29_2 C28_2 H28A_2 109.0 . . ?
C27_2 C28_2 H28B_2 109.0 . . ?
C29_2 C28_2 H28B_2 109.0 . . ?
H28A_2 C28_2 H28B_2 107.8 . . ?
C28_2 C29_2 H29A_2 109.5 . . ?
C28_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
C28_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C36_2 C31_2 C32_2 117.4(3) . . ?
C36_2 C31_2 C21_2 121.8(3) . . ?
C32_2 C31_2 C21_2 120.8(3) . . ?
C33_2 C32_2 C31_2 120.7(4) . . ?
C33_2 C32_2 H32_2 119.7 . . ?
C31_2 C32_2 H32_2 119.7 . . ?
C32_2 C33_2 C34_2 121.8(4) . . ?
C32_2 C33_2 H33_2 119.1 . . ?
C34_2 C33_2 H33_2 119.1 . . ?
C35_2 C34_2 C33_2 116.8(4) . . ?
C35_2 C34_2 C37_2 122.5(4) . . ?
C33_2 C34_2 C37_2 120.7(4) . . ?
C36_2 C35_2 C34_2 122.5(4) . . ?
C36_2 C35_2 H35_2 118.7 . . ?
C34_2 C35_2 H35_2 118.7 . . ?
C35_2 C36_2 C31_2 120.8(4) . . ?
C35_2 C36_2 H36_2 119.6 . . ?
C31_2 C36_2 H36_2 119.6 . . ?
C38_2 C37_2 C34_2 116.8(4) . . ?
C38_2 C37_2 H37A_2 108.1 . . ?
C34_2 C37_2 H37A_2 108.1 . . ?
C38_2 C37_2 H37B_2 108.1 . . ?
C34_2 C37_2 H37B_2 108.1 . . ?
H37A_2 C37_2 H37B_2 107.3 . . ?
C37_2 C38_2 C39_2 116.2(4) . . ?
C37_2 C38_2 H38A_2 108.2 . . ?
C39_2 C38_2 H38A_2 108.2 . . ?
C37_2 C38_2 H38B_2 108.2 . . ?
C39_2 C38_2 H38B_2 108.2 . . ?
H38A_2 C38_2 H38B_2 107.4 . . ?
C40_2 C39_2 C38_2 114.1(4) . . ?
C40_2 C39_2 H39A_2 108.7 . . ?
C38_2 C39_2 H39A_2 108.7 . . ?
C40_2 C39_2 H39B_2 108.7 . . ?
C38_2 C39_2 H39B_2 108.7 . . ?
H39A_2 C39_2 H39B_2 107.6 . . ?
C39_2 C40_2 H40A_2 109.5 . . ?
C39_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C39_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
Cl2 C51 Cl1 115.2(8) . . ?
Cl2 C51 Cl3 112.2(6) . . ?
Cl1 C51 Cl3 111.1(6) . . ?
Cl2 C51 H51 105.9 . . ?
Cl1 C51 H51 105.9 . . ?
Cl3 C51 H51 105.9 . . ?
Cl2B C51B Cl1B 108.8(13) . . ?
Cl2B C51B Cl3B 111.4(15) . . ?
Cl1B C51B Cl3B 100.4(12) . . ?
Cl2B C51B H51B 111.9 . . ?
Cl1B C51B H51B 111.9 . . ?
Cl3B C51B H51B 111.9 . . ?

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
C25_1 C11_1 C12_1 C23_1 -1.1(5) 2_557 . . . ?
C25_1 C11_1 C12_1 C13_1 178.5(3) 2_557 . . . ?
C11_1 C12_1 C13_1 C14_1 -179.4(4) . . . . ?
C23_1 C12_1 C13_1 C14_1 0.2(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 -179.2(5) . . . . ?
C12_1 C13_1 C14_1 C22_1 -1.4(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 -2.7(8) . . . . ?
C22_1 C14_1 C15_1 C16_1 179.5(4) . . . . ?
C13_1 C14_1 C15_1 C20_1 177.2(5) . . . . ?
C22_1 C14_1 C15_1 C20_1 -0.6(4) . . . . ?
C20_1 C15_1 C16_1 C17_1 -0.3(5) . . . . ?
C14_1 C15_1 C16_1 C17_1 179.6(4) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.5(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.8(6) . . . . ?
C16_1 C17_1 C18_1 C26_1 -177.3(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.2(5) . . . . ?
C26_1 C18_1 C19_1 C20_1 177.9(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 -0.7(5) . . . . ?
C18_1 C19_1 C20_1 C21_1 -179.1(4) . . . . ?
C16_1 C15_1 C20_1 C19_1 0.9(5) . . . . ?
C14_1 C15_1 C20_1 C19_1 -179.0(3) . . . . ?
C16_1 C15_1 C20_1 C21_1 179.7(3) . . . . ?
C14_1 C15_1 C20_1 C21_1 -0.3(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 179.6(4) . . . . ?
C15_1 C20_1 C21_1 C22_1 1.1(4) . . . . ?
C19_1 C20_1 C21_1 C31_1 2.9(6) . . . . ?
C15_1 C20_1 C21_1 C31_1 -175.7(3) . . . . ?
C31_1 C21_1 C22_1 C14_1 175.1(3) . . . . ?
C20_1 C21_1 C22_1 C14_1 -1.5(4) . . . . ?
C31_1 C21_1 C22_1 C23_1 -3.8(8) . . . . ?
C20_1 C21_1 C22_1 C23_1 179.6(4) . . . . ?
C13_1 C14_1 C22_1 C21_1 -177.3(3) . . . . ?
C15_1 C14_1 C22_1 C21_1 1.3(4) . . . . ?
C13_1 C14_1 C22_1 C23_1 2.0(4) . . . . ?
C15_1 C14_1 C22_1 C23_1 -179.4(3) . . . . ?
C11_1 C12_1 C23_1 C24_1 2.2(5) . . . . ?
C13_1 C12_1 C23_1 C24_1 -177.5(3) . . . . ?
C11_1 C12_1 C23_1 C22_1 -179.3(3) . . . . ?
C13_1 C12_1 C23_1 C22_1 1.0(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 -4.7(8) . . . . ?
C14_1 C22_1 C23_1 C24_1 176.4(4) . . . . ?
C21_1 C22_1 C23_1 C12_1 177.1(5) . . . . ?
C14_1 C22_1 C23_1 C12_1 -1.8(4) . . . . ?
C12_1 C23_1 C24_1 C25_1 -2.0(5) . . . . ?
C22_1 C23_1 C24_1 C25_1 -179.9(3) . . . . ?
C23_1 C24_1 C25_1 C11_1 -178.9(3) . . . 2_557 ?
C23_1 C24_1 C25_1 C25_1 0.7(6) . . . 2_557 ?
C19_1 C18_1 C26_1 C27_1 -99.6(4) . . . . ?
C17_1 C18_1 C26_1 C27_1 78.4(5) . . . . ?
C18_1 C26_1 C27_1 C28_1 177.3(4) . . . . ?
C26_1 C27_1 C28_1 C29_1 176.1(5) . . . . ?
C22_1 C21_1 C31_1 C32_1 139.7(4) . . . . ?
C20_1 C21_1 C31_1 C32_1 -44.2(5) . . . . ?
C22_1 C21_1 C31_1 C36_1 -41.7(6) . . . . ?
C20_1 C21_1 C31_1 C36_1 134.3(4) . . . . ?
C36_1 C31_1 C32_1 C33_1 0.1(6) . . . . ?
C21_1 C31_1 C32_1 C33_1 178.7(4) . . . . ?
C31_1 C32_1 C33_1 C34_1 -1.0(7) . . . . ?
C32_1 C33_1 C34_1 C35_1 1.2(7) . . . . ?
C32_1 C33_1 C34_1 C37_1 -175.3(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 -0.5(7) . . . . ?
C37_1 C34_1 C35_1 C36_1 176.0(4) . . . . ?
C34_1 C35_1 C36_1 C31_1 -0.3(7) . . . . ?
C32_1 C31_1 C36_1 C35_1 0.5(6) . . . . ?
C21_1 C31_1 C36_1 C35_1 -178.1(4) . . . . ?
C33_1 C34_1 C37_1 C38_1 -127.7(5) . . . . ?
C35_1 C34_1 C37_1 C38_1 56.0(7) . . . . ?
C34_1 C37_1 C38_1 C39_1 -174.5(4) . . . . ?
C37_1 C38_1 C39_1 C40_1 177.3(5) . . . . ?
C25_2 C11_2 C12_2 C23_2 1.0(5) 2_657 . . . ?
C25_2 C11_2 C12_2 C13_2 -179.3(3) 2_657 . . . ?
C11_2 C12_2 C13_2 C14_2 -179.2(4) . . . . ?
C23_2 C12_2 C13_2 C14_2 0.6(4) . . . . ?
C12_2 C13_2 C14_2 C22_2 -1.1(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 -177.8(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -5.6(8) . . . . ?
C22_2 C14_2 C15_2 C16_2 177.7(4) . . . . ?
C13_2 C14_2 C15_2 C20_2 175.6(5) . . . . ?
C22_2 C14_2 C15_2 C20_2 -1.1(4) . . . . ?
C20_2 C15_2 C16_2 C17_2 0.8(5) . . . . ?
C14_2 C15_2 C16_2 C17_2 -177.8(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.3(6) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.3(6) . . . . ?
C16_2 C17_2 C18_2 C26_2 -178.8(3) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.9(5) . . . . ?
C26_2 C18_2 C19_2 C20_2 177.6(3) . . . . ?
C18_2 C19_2 C20_2 C15_2 2.0(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 179.1(4) . . . . ?
C16_2 C15_2 C20_2 C19_2 -2.0(5) . . . . ?
C14_2 C15_2 C20_2 C19_2 177.0(3) . . . . ?
C16_2 C15_2 C20_2 C21_2 -179.7(3) . . . . ?
C14_2 C15_2 C20_2 C21_2 -0.7(4) . . . . ?
C19_2 C20_2 C21_2 C22_2 -174.9(4) . . . . ?
C15_2 C20_2 C21_2 C22_2 2.4(4) . . . . ?
C19_2 C20_2 C21_2 C31_2 6.9(6) . . . . ?
C15_2 C20_2 C21_2 C31_2 -175.7(3) . . . . ?
C31_2 C21_2 C22_2 C14_2 174.9(3) . . . . ?
C20_2 C21_2 C22_2 C14_2 -3.1(4) . . . . ?
C31_2 C21_2 C22_2 C23_2 0.7(8) . . . . ?
C20_2 C21_2 C22_2 C23_2 -177.3(5) . . . . ?
C13_2 C14_2 C22_2 C21_2 -175.1(3) . . . . ?
C15_2 C14_2 C22_2 C21_2 2.7(4) . . . . ?
C13_2 C14_2 C22_2 C23_2 1.3(4) . . . . ?
C15_2 C14_2 C22_2 C23_2 179.1(3) . . . . ?
C11_2 C12_2 C23_2 C24_2 0.0(5) . . . . ?
C13_2 C12_2 C23_2 C24_2 -179.8(3) . . . . ?
C11_2 C12_2 C23_2 C22_2 -180.0(3) . . . . ?
C13_2 C12_2 C23_2 C22_2 0.2(4) . . . . ?
C21_2 C22_2 C23_2 C24_2 -6.5(8) . . . . ?
C14_2 C22_2 C23_2 C24_2 179.1(4) . . . . ?
C21_2 C22_2 C23_2 C12_2 173.5(5) . . . . ?
C14_2 C22_2 C23_2 C12_2 -0.8(4) . . . . ?
C12_2 C23_2 C24_2 C25_2 -0.4(5) . . . . ?
C22_2 C23_2 C24_2 C25_2 179.6(4) . . . . ?
C23_2 C24_2 C25_2 C11_2 -179.0(3) . . . 2_657 ?
C23_2 C24_2 C25_2 C25_2 -0.2(6) . . . 2_657 ?
C17_2 C18_2 C26_2 C27_2 81.5(5) . . . . ?
C19_2 C18_2 C26_2 C27_2 -97.0(4) . . . . ?
C18_2 C26_2 C27_2 C28_2 178.2(3) . . . . ?
C26_2 C27_2 C28_2 C29_2 169.7(4) . . . . ?
C22_2 C21_2 C31_2 C36_2 42.0(6) . . . . ?
C20_2 C21_2 C31_2 C36_2 -140.3(4) . . . . ?
C22_2 C21_2 C31_2 C32_2 -136.6(4) . . . . ?
C20_2 C21_2 C31_2 C32_2 41.1(5) . . . . ?
C36_2 C31_2 C32_2 C33_2 1.3(5) . . . . ?
C21_2 C31_2 C32_2 C33_2 180.0(4) . . . . ?
C31_2 C32_2 C33_2 C34_2 -0.3(6) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.0(6) . . . . ?
C32_2 C33_2 C34_2 C37_2 179.2(4) . . . . ?
C33_2 C34_2 C35_2 C36_2 -0.7(6) . . . . ?
C37_2 C34_2 C35_2 C36_2 -180.0(4) . . . . ?
C34_2 C35_2 C36_2 C31_2 1.8(6) . . . . ?
C32_2 C31_2 C36_2 C35_2 -2.0(5) . . . . ?
C21_2 C31_2 C36_2 C35_2 179.3(3) . . . . ?
C35_2 C34_2 C37_2 C38_2 -35.8(6) . . . . ?
C33_2 C34_2 C37_2 C38_2 145.0(4) . . . . ?
C34_2 C37_2 C38_2 C39_2 -173.7(4) . . . . ?
C37_2 C38_2 C39_2 C40_2 179.6(5) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.056

