# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_jq
_database_code_depnum_ccdc_archive 'CCDC 1984797'
loop_
_audit_author_name
_audit_author_address
'Qing Jiang'
;Department of Chemistry, National University of Singapore
Singapore
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C328 H200 Cl32 O8)'
_chemical_formula_sum            'C82 H50 Cl8 O2'
_chemical_formula_weight         1350.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8626(6)
_cell_length_b                   40.918(2)
_cell_length_c                   29.4548(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.243(3)
_cell_angle_gamma                90
_cell_volume                     15205.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.51
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.3863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.843
_exptl_crystal_size_mid          0.608
_exptl_crystal_size_min          0.309
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            502851
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.104
_diffrn_reflns_theta_min         3.584
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28355
_reflns_number_total             32390
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1686
_refine_ls_number_reflns         32390
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.1036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+89.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-C63
 1.75 with sigma of 0.02
 Cl8-C63
 1.75 with sigma of 0.02
 C67-Cl7
 1.75 with sigma of 0.02
 C67-Cl5
 1.75 with sigma of 0.02
 C52A-Cl13
 1.75 with sigma of 0.02
 C56A-Cl14
 1.75 with sigma of 0.02
 Cl18-C64A
 1.75 with sigma of 0.02
 Cl17-C68A
 1.75 with sigma of 0.02
 Cl13-C52A \\sim Cl19-C52B
 with sigma of 0.02
 Cl14-C56A \\sim Cl-C56B
 with sigma of 0.02
 C11A-C51A \\sim C11A-C51B
 with sigma of 0.02
 C51A-C52A \\sim C51B-C52B
 with sigma of 0.02
 C51A-C56A \\sim C51B-C56B
 with sigma of 0.02
 C53A-C52A \\sim C53B-C52B
 with sigma of 0.02
 C53A-C54A \\sim C53B-C54B
 with sigma of 0.02
 C54A-C55A \\sim C54B-C55B
 with sigma of 0.02
 C56A-C55A \\sim C56B-C55B
 with sigma of 0.02
 Cl13-C51A \\sim Cl19-C51B
 with sigma of 0.04
 Cl13-C53A \\sim Cl19-C53B
 with sigma of 0.04
 Cl14-C51A \\sim Cl-C51B
 with sigma of 0.04
 Cl14-C55A \\sim Cl-C55B
 with sigma of 0.04
 C11A-C52A \\sim C11A-C52B
 with sigma of 0.04
 C11A-C56A \\sim C11A-C56B
 with sigma of 0.04
 C51A-C53A \\sim C51B-C53B
 with sigma of 0.04
 C51A-C55A \\sim C51B-C55B
 with sigma of 0.04
 C53A-C55A \\sim C53B-C55B
 with sigma of 0.04
 C52A-C54A \\sim C52B-C54B
 with sigma of 0.04
 C52A-C56A \\sim C52B-C56B
 with sigma of 0.04
 C54A-C56A \\sim C54B-C56B
 with sigma of 0.04
3. Rigid bond restraints
 C63, Cl8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 C67, Cl7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 C63, Cl6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 C67, Cl5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 C68A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
4. Uiso/Uaniso restraints and constraints
Uanis(Cl19) = Uanis(C52B) = Uanis(C51B) = Uanis(C56B) = Uanis(Cl) = Uanis(C55B)
= Uanis(C54B) = Uanis(C53B)
5. Others
 Sof(Cl5)=Sof(Cl6)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl8)=FVAR(1)
 Fixed Sof: Cl13(0.9) Cl14(0.9) C51A(0.9) C53A(0.9) H53A(0.9) C52A(0.9)
 C54A(0.9) H54A(0.9) C56A(0.9) C55A(0.9) H55A(0.9) C51B(0.1) C56B(0.1)
 C55B(0.1) H55B(0.1) C54B(0.1) H54B(0.1) C53B(0.1) H53B(0.1) C52B(0.1) Cl(0.1)
 Cl19(0.1)
6.a Secondary CH2 refined with riding coordinates:
 C80(H80C,H80D), C79(H79C,H79D), C76A(H76A,H76B), C77A(H77A,H77B), C75A(H75A,
 H75B), C81A(H81A,H81B), C81(H81C,H81D), C77(H77C,H77D), C76(H76C,H76D),
 C75(H75C,H75D), C79A(H79A,H79B), C80A(H80A,H80B)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C29(H29), C24A(H24A), C32(H32), C21A(H21A), C50A(H50A),
 C50(H50), C32A(H32A), C49A(H49A), C15(H15), C8(H8), C43A(H43A), C47A(H47A),
 C43(H43), C14(H14), C44A(H44A), C1(H1), C29A(H29A), C71A(H71A), C48A(H48A),
 C44(H44), C37(H37), C72A(H72A), C37A(H37A), C3(H3), C36(H36), C4(H4), C59(H59),
  C47(H47), C49(H49), C48(H48), C14A(H14A), C2(H2), C7A(H7A), C36A(H36A),
 C4A(H4A), C7(H7), C15A(H15A), C1A(H1A), C61(H61), C73A(H73A), C8A(H8A),
 C2A(H2A), C60(H60), C3A(H3A), C59A(H59A), C61A(H61A), C53A(H53A), C53(H53),
 C55(H55), C60A(H60A), C65A(H65A), C54(H54), C54A(H54A), C70(H70), C64(H64),
 C65(H65), C66(H66), C66A(H66A), C55A(H55A), C72(H72), C71(H71), C67A(H67A),
 C55B(H55B), C54B(H54B), C53B(H53B)
6.c Fitted hexagon refined as free rotating group:
 C67(C68,C63,C64,C65,C66), C51B(C56B,C55B,C54B,C53B,C52B)
6.d Idealised Me refined as rotating group:
 C82A(H82A,H82B,H82C), C78A(H78A,H78B,H78C), C82(H82D,H82E,H82F), C78(H78D,
 H78E,H78F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl9 Cl 0.79195(9) 0.36646(3) 0.48250(4) 0.0301(2) Uani 1 1 d . . . . .
Cl10 Cl 0.96601(9) 0.31968(3) 0.34231(4) 0.0330(2) Uani 1 1 d . . . . .
Cl11 Cl 0.05245(8) 0.61691(3) 0.18018(4) 0.0332(2) Uani 1 1 d . . . . .
Cl16 Cl 1.23943(9) 0.63447(3) 0.28111(4) 0.0349(2) Uani 1 1 d . . . . .
Cl12 Cl 0.19661(12) 0.57477(3) 0.02895(5) 0.0427(3) Uani 1 1 d . . . . .
Cl15 Cl 1.02640(10) 0.66555(3) 0.41647(4) 0.0410(3) Uani 1 1 d . . . . .
Cl13 Cl 0.38032(14) 0.77216(3) 0.06380(5) 0.0462(4) Uani 0.9 1 d D . P A 3
Cl1 Cl 0.39985(16) 0.25489(4) 0.48833(6) 0.0638(5) Uani 1 1 d . . . . .
Cl2 Cl 0.62315(15) 0.15983(3) 0.42585(6) 0.0573(4) Uani 1 1 d . . . . .
Cl14 Cl 0.6087(2) 0.66995(6) 0.02298(8) 0.0818(8) Uani 0.9 1 d D . P A 3
O3 O 0.7691(2) 0.41944(7) 0.26250(10) 0.0220(6) Uani 1 1 d . . . . .
O2 O 0.6008(2) 0.44396(7) 0.19675(10) 0.0245(6) Uani 1 1 d . . . . .
O00J O 0.2390(2) 0.52234(7) 0.25839(11) 0.0270(6) Uani 1 1 d . . . . .
O1 O 0.4093(2) 0.49815(8) 0.32560(12) 0.0313(7) Uani 1 1 d . . . . .
C31 C 0.2835(3) 0.37585(9) 0.21101(13) 0.0179(7) Uani 1 1 d . . . . .
C23 C 0.5574(3) 0.36160(9) 0.27703(13) 0.0175(7) Uani 1 1 d . . . . .
C21 C 0.7384(3) 0.36810(9) 0.32119(13) 0.0192(7) Uani 1 1 d . . . . .
H21 H 0.803257 0.379861 0.327559 0.023 Uiso 1 1 calc R . . . .
C17 C 0.6384(3) 0.29539(9) 0.37048(13) 0.0170(7) Uani 1 1 d . . . . .
C46A C 0.8236(3) 0.62203(10) 0.22918(14) 0.0201(8) Uani 1 1 d . . . . .
C20 C 0.6284(3) 0.32234(9) 0.33628(13) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.5459(3) 0.33319(9) 0.30358(13) 0.0159(7) Uani 1 1 d . . . . .
H24 H 0.480370 0.321770 0.298432 0.019 Uiso 1 1 calc R . . . .
C10 C 0.4971(3) 0.24862(9) 0.34602(13) 0.0183(7) Uani 1 1 d . . . . .
C28 C 0.4696(3) 0.37474(9) 0.24424(13) 0.0186(7) Uani 1 1 d . . . . .
C22 C 0.6561(3) 0.37755(9) 0.28442(14) 0.0184(7) Uani 1 1 d . . . . .
C26 C 0.5876(3) 0.41749(9) 0.22423(13) 0.0183(7) Uani 1 1 d . . . . .
C41A C 0.9734(3) 0.64334(10) 0.28533(14) 0.0214(8) Uani 1 1 d . . . . .
C45A C 0.8295(3) 0.65087(10) 0.20246(14) 0.0218(8) Uani 1 1 d . . . . .
C57 C 0.8871(3) 0.34345(9) 0.41393(13) 0.0189(7) Uani 1 1 d . . . . .
C20A C 0.3827(3) 0.61558(9) 0.17896(14) 0.0201(8) Uani 1 1 d . . . . .
C25 C 0.6709(3) 0.40504(9) 0.25522(13) 0.0200(8) Uani 1 1 d . . . . .
C16 C 0.7319(3) 0.30297(9) 0.40584(13) 0.0184(7) Uani 1 1 d . . . . .
C57A C 0.1206(3) 0.59410(10) 0.10475(15) 0.0235(8) Uani 1 1 d . . . . .
C27 C 0.4860(3) 0.40304(9) 0.21808(13) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.4479(3) 0.24850(9) 0.29764(14) 0.0197(8) Uani 1 1 d . . . . .
C42A C 0.8923(3) 0.62036(10) 0.27353(14) 0.0196(7) Uani 1 1 d . . . . .
C29 C 0.3993(3) 0.41652(9) 0.18591(14) 0.0197(8) Uani 1 1 d . . . . .
H29 H 0.409909 0.434373 0.166715 0.024 Uiso 1 1 calc R . . . .
C24A C 0.4660(3) 0.60559(9) 0.21272(14) 0.0197(8) Uani 1 1 d . . . . .
H24A H 0.531778 0.616843 0.216782 0.024 Uiso 1 1 calc R . . . .
C35 C 0.1683(4) 0.36805(10) 0.19992(14) 0.0243(8) Uani 1 1 d . . . . .
C18 C 0.7849(3) 0.32899(9) 0.39112(13) 0.0186(7) Uani 1 1 d . . . . .
C32 C 0.3665(3) 0.36117(9) 0.23863(13) 0.0196(7) Uani 1 1 d . . . . .
H32 H 0.355717 0.341596 0.254423 0.023 Uiso 1 1 calc R . . . .
C38 C 0.0026(3) 0.33817(10) 0.18524(15) 0.0236(8) Uani 1 1 d . . . . .
C26A C 0.4208(3) 0.52379(10) 0.29704(16) 0.0237(8) Uani 1 1 d . . . . .
C19 C 0.7224(3) 0.34139(9) 0.34769(13) 0.0198(8) Uani 1 1 d . . . . .
C6A C 0.5658(3) 0.69012(10) 0.20936(16) 0.0255(9) Uani 1 1 d . . . . .
C13 C 0.5832(3) 0.26690(9) 0.37452(14) 0.0203(8) Uani 1 1 d . . . . .
C33 C 0.2006(3) 0.41073(9) 0.15180(14) 0.0218(8) Uani 1 1 d . . . . .
C22A C 0.3552(3) 0.56201(9) 0.23440(14) 0.0208(8) Uani 1 1 d . . . . .
C21A C 0.2734(3) 0.57075(10) 0.19719(15) 0.0231(8) Uani 1 1 d . . . . .
H21A H 0.208580 0.558949 0.191546 0.028 Uiso 1 1 calc R . . . .
C28A C 0.5404(3) 0.56657(9) 0.27654(15) 0.0211(8) Uani 1 1 d . . . . .
C45 C 0.1936(3) 0.28685(10) 0.31909(14) 0.0217(8) Uani 1 1 d . . . . .
C12 C 0.6053(3) 0.25068(10) 0.42055(14) 0.0215(8) Uani 1 1 d . . . . .
C50A C 0.7609(3) 0.59556(10) 0.20815(14) 0.0211(8) Uani 1 1 d . . . . .
H50A H 0.761235 0.575457 0.224319 0.025 Uiso 1 1 calc R . . . .
C42 C 0.1235(3) 0.31974(10) 0.25059(14) 0.0223(8) Uani 1 1 d . . . . .
C17A C 0.3732(3) 0.64151(10) 0.14327(15) 0.0224(8) Uani 1 1 d . . . . .
C35A C 0.8397(3) 0.57501(10) 0.32736(13) 0.0222(8) Uani 1 1 d . . . . .
C34A C 0.8813(3) 0.55435(10) 0.36757(14) 0.0240(8) Uani 1 1 d . . . . .
C46 C 0.1929(3) 0.31677(10) 0.29458(14) 0.0213(8) Uani 1 1 d . . . . .
C30 C 0.2993(3) 0.40318(9) 0.18311(13) 0.0206(8) Uani 1 1 d . . . . .
C50 C 0.2552(3) 0.34339(11) 0.31709(14) 0.0245(8) Uani 1 1 d . . . . .
H50 H 0.251566 0.364148 0.302419 0.029 Uiso 1 1 calc R . . . .
C32A C 0.6429(3) 0.58059(9) 0.28455(14) 0.0209(8) Uani 1 1 d . . . . .
H32A H 0.653766 0.600400 0.269332 0.025 Uiso 1 1 calc R . . . .
C49A C 0.7003(3) 0.59871(11) 0.16503(15) 0.0259(9) Uani 1 1 d . . . . .
H49A H 0.659869 0.580613 0.151184 0.031 Uiso 1 1 calc R . . . .
C23A C 0.4544(3) 0.57830(9) 0.24182(15) 0.0223(8) Uani 1 1 d . . . . .
C40 C -0.0296(3) 0.30781(10) 0.19712(14) 0.0211(8) Uani 1 1 d . . . . .
C31A C 0.7267(3) 0.56642(10) 0.31360(14) 0.0236(8) Uani 1 1 d . . . . .
C15 C 0.7575(3) 0.28477(10) 0.44792(14) 0.0230(8) Uani 1 1 d . . . . .
H15 H 0.818791 0.290090 0.470374 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3770(4) 0.20428(10) 0.35997(16) 0.0281(9) Uani 1 1 d . . . . .
H8 H 0.357771 0.188484 0.380491 0.034 Uiso 1 1 calc R . . . .
C33A C 0.8057(3) 0.53268(10) 0.37475(14) 0.0237(8) Uani 1 1 d . . . . .
C43A C 0.9790(3) 0.67145(10) 0.25836(15) 0.0232(8) Uani 1 1 d . . . . .
H43A H 1.033091 0.687282 0.267501 0.028 Uiso 1 1 calc R . . . .
C13A C 0.4271(3) 0.66931(10) 0.13590(15) 0.0249(8) Uani 1 1 d . . . . .
C47A C 0.7613(3) 0.65330(11) 0.15854(15) 0.0255(8) Uani 1 1 d . . . . .
H47A H 0.760794 0.672869 0.141146 0.031 Uiso 1 1 calc R . . . .
C25A C 0.3389(3) 0.53576(10) 0.26475(16) 0.0240(8) Uani 1 1 d . . . . .
C38A C 1.0067(3) 0.60392(10) 0.34182(15) 0.0231(8) Uani 1 1 d . . . . .
C39 C 0.1058(3) 0.34540(10) 0.21514(14) 0.0228(8) Uani 1 1 d . . . . .
C39A C 0.9047(3) 0.59683(9) 0.31152(14) 0.0217(8) Uani 1 1 d . . . . .
C41 C 0.0461(3) 0.29601(10) 0.23738(14) 0.0207(8) Uani 1 1 d . . . . .
C34 C 0.1225(3) 0.38943(10) 0.16093(14) 0.0217(8) Uani 1 1 d . . . . .
C43 C 0.0440(3) 0.26673(10) 0.26234(15) 0.0246(8) Uani 1 1 d . . . . .
H43 H -0.008774 0.250635 0.252328 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6940(3) 0.25995(10) 0.45554(14) 0.0246(8) Uani 1 1 d . . . . .
H14 H 0.708120 0.248599 0.484215 0.030 Uiso 1 1 calc R . . . .
C16A C 0.2769(3) 0.63331(10) 0.10916(15) 0.0233(8) Uani 1 1 d . . . . .
C5 C 0.3564(3) 0.22865(10) 0.28337(15) 0.0244(8) Uani 1 1 d . . . . .
C44A C 0.9044(3) 0.67541(10) 0.21850(15) 0.0241(8) Uani 1 1 d . . . . .
H44A H 0.903340 0.695126 0.201390 0.029 Uiso 1 1 calc R . . . .
C1 C 0.4905(4) 0.26489(10) 0.26281(14) 0.0240(8) Uani 1 1 d . . . . .
H1 H 0.556154 0.276150 0.270857 0.029 Uiso 1 1 calc R . . . .
C63A C 0.8186(3) 0.50680(10) 0.41067(14) 0.0247(8) Uani 1 1 d . . . . .
C29A C 0.6080(3) 0.52575(10) 0.33686(16) 0.0249(8) Uani 1 1 d . . . . .
H29A H 0.596335 0.507690 0.355505 0.030 Uiso 1 1 calc R . . . .
C18A C 0.2244(3) 0.60793(9) 0.12616(14) 0.0216(8) Uani 1 1 d . . . . .
C71A C 1.3179(3) 0.67242(11) 0.35453(15) 0.0283(9) Uani 1 1 d . . . . .
H71A H 1.379398 0.674172 0.341326 0.034 Uiso 1 1 calc R . . . .
C69A C 1.1396(3) 0.65113(10) 0.35095(14) 0.0223(8) Uani 1 1 d . . . . .
C30A C 0.7071(3) 0.53944(10) 0.34202(15) 0.0238(8) Uani 1 1 d . . . . .
C58 C 0.8997(3) 0.36066(10) 0.45592(14) 0.0244(8) Uani 1 1 d . . . . .
C48A C 0.6967(4) 0.62822(11) 0.14079(15) 0.0282(9) Uani 1 1 d . . . . .
H48A H 0.649199 0.630729 0.111973 0.034 Uiso 1 1 calc R . . . .
C44 C 0.1200(3) 0.26204(10) 0.30148(15) 0.0233(8) Uani 1 1 d . . . . .
H44 H 0.123403 0.241652 0.317134 0.028 Uiso 1 1 calc R . . . .
C12A C 0.4026(3) 0.68429(11) 0.08904(16) 0.0284(9) Uani 1 1 d . . . . .
C9 C 0.4618(4) 0.22554(10) 0.37482(15) 0.0250(8) Uani 1 1 d . . . . .
C27A C 0.5226(3) 0.53872(10) 0.30341(15) 0.0230(8) Uani 1 1 d . . . . .
C37 C -0.0412(3) 0.35959(10) 0.14829(15) 0.0254(9) Uani 1 1 d . . . . .
H37 H -0.110770 0.355806 0.131194 0.031 Uiso 1 1 calc R . . . .
C40A C 1.0452(3) 0.63241(10) 0.32711(15) 0.0231(8) Uani 1 1 d . . . . .
C11 C 0.5301(4) 0.22695(10) 0.42096(15) 0.0263(9) Uani 1 1 d . . . . .
C62 C 0.9759(3) 0.34146(10) 0.39284(15) 0.0238(8) Uani 1 1 d . . . . .
C19A C 0.2882(3) 0.59648(10) 0.16913(15) 0.0232(8) Uani 1 1 d . . . . .
C5A C 0.6591(3) 0.71022(10) 0.22162(17) 0.0285(9) Uani 1 1 d . . . . .
C72A C 1.3140(4) 0.68816(11) 0.39592(17) 0.0333(10) Uani 1 1 d . . . . .
H72A H 1.372895 0.700713 0.410922 0.040 Uiso 1 1 calc R . . . .
C37A C 1.0472(4) 0.58381(11) 0.38138(15) 0.0274(9) Uani 1 1 d . . . . .
H37A H 1.115468 0.588040 0.399454 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3413(4) 0.24737(11) 0.20454(15) 0.0310(10) Uani 1 1 d . . . . .
H3 H 0.303477 0.248275 0.173452 0.037 Uiso 1 1 calc R . . . .
C36 C 0.0158(3) 0.38546(10) 0.13729(15) 0.0248(8) Uani 1 1 d . . . . .
H36 H -0.015265 0.400622 0.114161 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3030(3) 0.22961(10) 0.23632(16) 0.0263(9) Uani 1 1 d . . . . .
H4 H 0.239314 0.217553 0.227074 0.032 Uiso 1 1 calc R . . . .
C10A C 0.5175(3) 0.68824(10) 0.16209(17) 0.0262(9) Uani 1 1 d . . . . .
C59 C 0.9959(4) 0.37434(11) 0.47687(16) 0.0302(9) Uani 1 1 d . . . . .
H59 H 1.002711 0.385509 0.505570 0.036 Uiso 1 1 calc R . . . .
C47 C 0.2649(4) 0.28316(11) 0.36209(16) 0.0288(9) Uani 1 1 d . . . . .
H47 H 0.270382 0.262580 0.377292 0.035 Uiso 1 1 calc R . . . .
C70A C 1.2323(3) 0.65420(10) 0.33255(14) 0.0231(8) Uani 1 1 d . . . . .
C74 C -0.1214(3) 0.28910(10) 0.17194(15) 0.0256(9) Uani 1 1 d . . . . .
C49 C 0.3193(4) 0.33917(11) 0.35925(16) 0.0291(9) Uani 1 1 d . . . . .
H49 H 0.360371 0.356992 0.373616 0.035 Uiso 1 1 calc R . . . .
C48 C 0.3256(3) 0.30851(12) 0.38194(14) 0.0277(9) Uani 1 1 d . . . . .
H48 H 0.372028 0.305665 0.410968 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5140(4) 0.20626(11) 0.46025(16) 0.0294(9) Uani 1 1 d . . . . .
C14A C 0.3123(4) 0.67469(11) 0.05560(17) 0.0318(10) Uani 1 1 d . . . . .
H14A H 0.297258 0.685001 0.026149 0.038 Uiso 1 1 calc R . . . .
C74A C 1.1397(4) 0.66733(11) 0.39262(16) 0.0294(9) Uani 1 1 d . . . . .
C2 C 0.4374(4) 0.26455(11) 0.21766(15) 0.0281(9) Uani 1 1 d . . . . .
H2 H 0.465917 0.276062 0.194869 0.034 Uiso 1 1 calc R . . . .
C7A C 0.6913(4) 0.73025(11) 0.18770(18) 0.0328(10) Uani 1 1 d . . . . .
H7A H 0.751874 0.743806 0.196335 0.039 Uiso 1 1 calc R . . . .
C58A C 0.0377(3) 0.59540(11) 0.12905(17) 0.0292(9) Uani 1 1 d . . . . .
C9A C 0.5513(4) 0.70963(10) 0.12998(17) 0.0298(10) Uani 1 1 d . . . . .
C62A C 0.1006(4) 0.57792(11) 0.06201(16) 0.0310(10) Uani 1 1 d . . . . .
C11A C 0.4800(4) 0.70612(11) 0.08457(18) 0.0336(10) Uani 1 1 d D . . . .
C36A C 0.9885(4) 0.55903(11) 0.39287(15) 0.0313(10) Uani 1 1 d . . . . .
H36A H 1.017368 0.544688 0.417471 0.038 Uiso 1 1 calc R . . . .
C4A C 0.7142(4) 0.71025(11) 0.26817(17) 0.0317(10) Uani 1 1 d . . . . .
H4A H 0.777651 0.722598 0.276291 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3220(4) 0.20660(10) 0.31515(16) 0.0284(9) Uani 1 1 d . . . . .
H7 H 0.260774 0.193512 0.305209 0.034 Uiso 1 1 calc R . . . .
C15A C 0.2476(4) 0.65066(11) 0.06608(16) 0.0290(9) Uani 1 1 d . . . . .
H15A H 0.183849 0.645398 0.045154 0.035 Uiso 1 1 calc R . . . .
C1A C 0.5264(4) 0.67521(11) 0.24579(17) 0.0294(9) Uani 1 1 d . . . . .
H1A H 0.460280 0.664138 0.239093 0.035 Uiso 1 1 calc R . . . .
C61 C 1.0723(4) 0.35510(12) 0.41314(17) 0.0322(10) Uani 1 1 d . . . . .
H61 H 1.131426 0.353289 0.398362 0.039 Uiso 1 1 calc R . . . .
C73A C 1.2252(4) 0.68568(11) 0.41535(16) 0.0316(10) Uani 1 1 d . . . . .
H73A H 1.222372 0.696304 0.443765 0.038 Uiso 1 1 calc R . . . .
C80 C 0.5905(5) 0.50270(11) 0.18740(19) 0.0403(12) Uani 1 1 d . . . . .
H80C H 0.603525 0.523610 0.204481 0.048 Uiso 1 1 calc R . . . .
H80D H 0.641195 0.501337 0.166122 0.048 Uiso 1 1 calc R . . . .
C8A C 0.6368(4) 0.73062(11) 0.14222(19) 0.0343(10) Uani 1 1 d . . . . .
H8A H 0.657355 0.744848 0.120069 0.041 Uiso 1 1 calc R . . . .
C79 C 0.6120(5) 0.47485(11) 0.22161(18) 0.0407(12) Uani 1 1 d . . . . .
H79C H 0.684698 0.476786 0.240191 0.049 Uiso 1 1 calc R . . . .
H79D H 0.561408 0.475731 0.242958 0.049 Uiso 1 1 calc R . . . .
C2A C 0.5810(4) 0.67629(12) 0.29040(17) 0.0333(10) Uani 1 1 d . . . . .
H2A H 0.553108 0.665679 0.314092 0.040 Uiso 1 1 calc R . . . .
C60 C 1.0825(4) 0.37139(12) 0.45502(18) 0.0344(10) Uani 1 1 d . . . . .
H60 H 1.148835 0.380608 0.468952 0.041 Uiso 1 1 calc R . . . .
C64A C 0.8195(4) 0.47408(12) 0.39974(17) 0.0388(12) Uani 1 1 d D U . . .
C76A C 0.0666(4) 0.52112(13) 0.2790(2) 0.0379(11) Uani 1 1 d . . . . .
H76A H 0.030339 0.525098 0.305171 0.046 Uiso 1 1 calc R . . . .
H76B H 0.071086 0.497181 0.274899 0.046 Uiso 1 1 calc R . . . .
C77A C 0.0007(3) 0.53569(11) 0.23548(18) 0.0323(10) Uani 1 1 d . . . . .
H77A H -0.011306 0.559164 0.240813 0.039 Uiso 1 1 calc R . . . .
H77B H 0.040543 0.534042 0.210017 0.039 Uiso 1 1 calc R . . . .
C3A C 0.6784(4) 0.69300(13) 0.30165(19) 0.0379(11) Uani 1 1 d . . . . .
H3A H 0.718800 0.692251 0.332285 0.045 Uiso 1 1 calc R . . . .
C59A C -0.0607(4) 0.58093(13) 0.1118(2) 0.0382(11) Uani 1 1 d . . . . .
H59A H -0.115047 0.581633 0.129524 0.046 Uiso 1 1 calc R . . . .
C52 C 0.4551(4) 0.21646(12) 0.49221(17) 0.0348(10) Uani 1 1 d . . . . .
C75A C 0.1770(4) 0.53487(13) 0.29086(18) 0.0353(11) Uani 1 1 d . . . . .
H75A H 0.174233 0.559030 0.289228 0.042 Uiso 1 1 calc R . . . .
H75B H 0.210467 0.528508 0.322793 0.042 Uiso 1 1 calc R . . . .
C69 C -0.1072(5) 0.26552(12) 0.13926(18) 0.0387(11) Uani 1 1 d . . . . .
C61A C -0.0006(4) 0.56459(12) 0.0438(2) 0.0398(12) Uani 1 1 d . . . . .
H61A H -0.014016 0.554919 0.013859 0.048 Uiso 1 1 calc R . . . .
C51A C 0.4952(4) 0.72262(13) 0.04052(18) 0.0311(11) Uani 0.9 1 d D . P A 3
C82A C 0.5499(4) 0.40776(12) 0.38791(19) 0.0362(11) Uani 1 1 d . . . . .
H82A H 0.513346 0.388099 0.373993 0.054 Uiso 1 1 calc GR . . . .
H82B H 0.527701 0.412512 0.417215 0.054 Uiso 1 1 calc GR . . . .
H82C H 0.626636 0.404140 0.393684 0.054 Uiso 1 1 calc GR . . . .
C56 C 0.5528(4) 0.17449(12) 0.46502(18) 0.0387(11) Uani 1 1 d . . . . .
C73 C -0.2237(4) 0.29357(13) 0.1789(2) 0.0399(12) Uani 1 1 d . . . . .
C53A C 0.4700(5) 0.76950(13) -0.01134(17) 0.0363(13) Uani 0.9 1 d D . P A 3
H53A H 0.440684 0.790574 -0.018905 0.044 Uiso 0.9 1 calc R . P A 3
C81A C 0.5219(4) 0.43636(12) 0.3552(2) 0.0380(11) Uani 1 1 d . . . . .
H81A H 0.548456 0.456719 0.371621 0.046 Uiso 1 1 calc R . . . .
H81B H 0.558701 0.433693 0.328862 0.046 Uiso 1 1 calc R . . . .
C53 C 0.4341(5) 0.19597(14) 0.52718(19) 0.0440(13) Uani 1 1 d . . . . .
H53 H 0.391306 0.203355 0.548010 0.053 Uiso 1 1 calc R . . . .
C52A C 0.4540(4) 0.75338(12) 0.02839(18) 0.0338(11) Uani 0.9 1 d D . P A 3
C81 C 0.4809(4) 0.50294(12) 0.1596(2) 0.0379(11) Uani 1 1 d . . . . .
H81C H 0.430109 0.503121 0.180888 0.045 Uiso 1 1 calc R . . . .
H81D H 0.469165 0.482569 0.141181 0.045 Uiso 1 1 calc R . . . .
C55 C 0.5351(5) 0.15390(13) 0.5010(2) 0.0491(15) Uani 1 1 d . . . . .
H55 H 0.564237 0.132490 0.504050 0.059 Uiso 1 1 calc R . . . .
C60A C -0.0792(4) 0.56563(14) 0.0692(2) 0.0473(14) Uani 1 1 d . . . . .
H60A H -0.146062 0.555870 0.057499 0.057 Uiso 1 1 calc R . . . .
C65A C 0.8326(5) 0.44924(13) 0.4326(2) 0.0489(14) Uani 1 1 d . . . . .
H65A H 0.835265 0.427063 0.423320 0.059 Uiso 1 1 calc R . . . .
C77 C 1.0054(4) 0.40646(13) 0.2934(3) 0.0530(17) Uani 1 1 d . . . . .
H77C H 0.964422 0.410034 0.318168 0.064 Uiso 1 1 calc R . . . .
H77D H 1.012285 0.382594 0.289305 0.064 Uiso 1 1 calc R . . . .
C54 C 0.4761(6) 0.16491(15) 0.5312(2) 0.0527(16) Uani 1 1 d . . . . .
H54 H 0.463553 0.151038 0.555408 0.063 Uiso 1 1 calc R . . . .
C54A C 0.5290(4) 0.75424(14) -0.03942(18) 0.0381(13) Uani 0.9 1 d D . P A 3
H54A H 0.542101 0.765301 -0.066106 0.046 Uiso 0.9 1 calc R . P A 3
C78A C -0.1053(4) 0.51889(13) 0.2210(2) 0.0473(14) Uani 1 1 d . . . . .
H78A H -0.143223 0.528449 0.191945 0.071 Uiso 1 1 calc GR . . . .
H78B H -0.147210 0.521805 0.245120 0.071 Uiso 1 1 calc GR . . . .
H78C H -0.093997 0.495518 0.216499 0.071 Uiso 1 1 calc GR . . . .
C76 C 0.9457(4) 0.42155(14) 0.2482(2) 0.0468(14) Uani 1 1 d . . . . .
H76C H 0.940699 0.445455 0.252485 0.056 Uiso 1 1 calc R . . . .
H76D H 0.987437 0.417855 0.223717 0.056 Uiso 1 1 calc R . . . .
C70 C -0.1901(6) 0.24905(15) 0.11218(19) 0.0520(16) Uani 1 1 d . . . . .
H70 H -0.177407 0.233634 0.089757 0.062 Uiso 1 1 calc R . . . .
C82 C 0.4579(4) 0.53217(12) 0.1269(2) 0.0398(12) Uani 1 1 d . . . . .
H82D H 0.506913 0.531967 0.105230 0.060 Uiso 1 1 calc GR . . . .
H82E H 0.467177 0.552466 0.144876 0.060 Uiso 1 1 calc GR . . . .
H82F H 0.384825 0.530830 0.109501 0.060 Uiso 1 1 calc GR . . . .
C75 C 0.8343(4) 0.40795(16) 0.2316(2) 0.0465(14) Uani 1 1 d . . . . .
H75C H 0.805485 0.415476 0.199712 0.056 Uiso 1 1 calc R . . . .
H75D H 0.836087 0.383763 0.231669 0.056 Uiso 1 1 calc R . . . .
C68A C 0.8347(5) 0.51368(13) 0.45796(19) 0.0440(12) Uani 1 1 d D U . . .
C67 C 0.1454(3) 0.46663(8) 0.12255(10) 0.0535(16) Uani 1 1 d D U . . .
C68 C 0.1906(3) 0.43673(6) 0.11515(9) 0.0242(8) Uani 1 1 d G . . B .
C63 C 0.2328(3) 0.43189(6) 0.07567(10) 0.0321(9) Uani 1 1 d DG U . B .
C64 C 0.2298(3) 0.45697(8) 0.04360(9) 0.0395(12) Uani 1 1 d G . . B .
H64 H 0.258687 0.453663 0.016623 0.047 Uiso 1 1 calc R . . . .
C65 C 0.1846(4) 0.48687(7) 0.05101(11) 0.0501(15) Uani 1 1 d G . . B .
H65 H 0.182612 0.504005 0.029089 0.060 Uiso 1 1 calc R . . . .
C66 C 0.1424(4) 0.49170(6) 0.09048(12) 0.064(2) Uani 1 1 d G . . B .
H66 H 0.111546 0.512140 0.095544 0.077 Uiso 1 1 calc R . . . .
C79A C 0.3719(5) 0.46774(13) 0.3035(2) 0.0577(19) Uani 1 1 d . . . . .
H79A H 0.401703 0.464656 0.275247 0.069 Uiso 1 1 calc R . . . .
H79B H 0.293613 0.468203 0.294320 0.069 Uiso 1 1 calc R . . . .
C66A C 0.8415(6) 0.45705(14) 0.4779(2) 0.0521(15) Uani 1 1 d . . . . .
H66A H 0.843889 0.440352 0.500514 0.062 Uiso 1 1 calc R . . . .
C56A C 0.5541(5) 0.70809(15) 0.0110(2) 0.0451(14) Uani 0.9 1 d D . P A 3
C55A C 0.5694(5) 0.72347(16) -0.02975(19) 0.0419(14) Uani 0.9 1 d D . P A 3
H55A H 0.607047 0.712776 -0.050219 0.050 Uiso 0.9 1 calc R . P A 3
C80A C 0.4055(5) 0.43984(14) 0.3367(3) 0.0561(17) Uani 1 1 d . . . . .
H80A H 0.369551 0.442456 0.363311 0.067 Uiso 1 1 calc R . . . .
H80B H 0.379577 0.419212 0.320908 0.067 Uiso 1 1 calc R . . . .
C72 C -0.3081(4) 0.27721(17) 0.1514(3) 0.064(2) Uani 1 1 d . . . . .
H72 H -0.378503 0.281120 0.155366 0.077 Uiso 1 1 calc R . . . .
C71 C -0.2891(6) 0.25518(17) 0.1181(2) 0.062(2) Uani 1 1 d . . . . .
H71 H -0.347024 0.244292 0.099146 0.074 Uiso 1 1 calc R . . . .
C67A C 0.8472(6) 0.48950(17) 0.4909(2) 0.0581(17) Uani 1 1 d . . . . .
H67A H 0.859849 0.495149 0.522751 0.070 Uiso 1 1 calc R . . . .
C78 C 1.1147(5) 0.42143(16) 0.3078(4) 0.081(3) Uani 1 1 d . . . . .
H78D H 1.154375 0.418660 0.282834 0.122 Uiso 1 1 calc GR . . . .
H78E H 1.152638 0.410527 0.335825 0.122 Uiso 1 1 calc GR . . . .
H78F H 1.107857 0.444767 0.314081 0.122 Uiso 1 1 calc GR . . . .
Cl5 Cl 0.156(2) 0.47782(19) 0.1801(2) 0.091(6) Uani 0.328(15) 1 d D U P B 2
Cl6 Cl 0.2618(19) 0.3920(4) 0.0600(6) 0.093(6) Uani 0.328(15) 1 d D U P B 2
Cl7 Cl 0.0788(5) 0.47223(7) 0.16833(16) 0.0566(13) Uani 0.672(15) 1 d D U P B 1
Cl8 Cl 0.2917(4) 0.39612(15) 0.0672(2) 0.0464(10) Uani 0.672(15) 1 d D U P B 1
Cl3 Cl -0.24778(14) 0.31952(5) 0.22106(9) 0.0819(7) Uani 1 1 d . . . . .
Cl4 Cl 0.02105(16) 0.25592(4) 0.13318(8) 0.0740(6) Uani 1 1 d . . . . .
Cl17 Cl 0.8353(2) 0.55421(4) 0.47624(5) 0.0729(6) Uani 1 1 d D . . . .
Cl18 Cl 0.80505(14) 0.46229(3) 0.34213(5) 0.0531(4) Uani 1 1 d D . . . .
C51B C 0.483(4) 0.7359(6) 0.0561(10) 0.091(5) Uani 0.1 1 d D . P A 4
C56B C 0.522(4) 0.7277(9) 0.0169(13) 0.091(5) Uani 0.1 1 d DG . P A 4
C55B C 0.502(5) 0.7479(12) -0.0218(13) 0.091(5) Uani 0.1 1 d DG . P A 4
H55B H 0.528657 0.742272 -0.048667 0.109 Uiso 0.1 1 calc R . P A 4
C54B C 0.442(5) 0.7762(11) -0.0213(12) 0.091(5) Uani 0.1 1 d DG . P A 4
H54B H 0.428738 0.789967 -0.047703 0.109 Uiso 0.1 1 calc R . P A 4
C53B C 0.403(4) 0.7844(9) 0.0180(10) 0.091(5) Uani 0.1 1 d DG . P A 4
H53B H 0.362676 0.803714 0.018407 0.109 Uiso 0.1 1 calc R . P A 4
C52B C 0.423(3) 0.7642(6) 0.0567(9) 0.091(5) Uani 0.1 1 d DG . P A 4
Cl Cl 0.602(2) 0.6937(6) 0.0267(8) 0.091(5) Uani 0.1 1 d D . P A 4
Cl19 Cl 0.485(2) 0.7857(5) 0.1068(7) 0.091(5) Uani 0.1 1 d D . P A 4


_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
Cl9 C58 1.736(5) . ?
Cl10 C62 1.718(4) . ?
Cl10 Cl19 2.05(2) 2_645 ?
Cl11 C58A 1.723(5) . ?
Cl16 C70A 1.735(4) . ?
Cl12 C62A 1.720(5) . ?
Cl15 C74A 1.738(5) . ?
Cl13 C52A 1.721(6) . ?
Cl1 C52 1.720(5) . ?
Cl2 C56 1.708(6) . ?
Cl14 C56A 1.719(6) . ?
O3 C25 1.373(5) . ?
O3 C75 1.431(6) . ?
O2 C26 1.382(4) . ?
O2 C79 1.454(5) . ?
O00J C25A 1.377(5) . ?
O00J C75A 1.453(5) . ?
O1 C26A 1.371(5) . ?
O1 C79A 1.443(6) . ?
C31 C35 1.488(6) . ?
C31 C32 1.351(5) . ?
C31 C30 1.426(5) . ?
C23 C24 1.425(5) . ?
C23 C28 1.440(5) . ?
C23 C22 1.405(5) . ?
C21 C22 1.413(5) . ?
C21 C19 1.381(5) . ?
C17 C20 1.482(5) . ?
C17 C16 1.463(5) . ?
C17 C13 1.383(5) . ?
C46A C45A 1.428(6) . ?
C46A C42A 1.429(5) . ?
C46A C50A 1.419(6) . ?
C20 C24 1.361(5) . ?
C20 C19 1.423(5) . ?
C10 C6 1.442(5) . ?
C10 C13 1.458(5) . ?
C10 C9 1.403(5) . ?
C28 C27 1.429(5) . ?
C28 C32 1.417(5) . ?
C22 C25 1.451(5) . ?
C26 C25 1.363(5) . ?
C26 C27 1.413(5) . ?
C41A C42A 1.397(5) . ?
C41A C43A 1.408(6) . ?
C41A C40A 1.458(6) . ?
C45A C47A 1.418(6) . ?
C45A C44A 1.408(6) . ?
C57 C18 1.478(5) . ?
C57 C58 1.404(6) . ?
C57 C62 1.405(6) . ?
C20A C24A 1.375(6) . ?
C20A C17A 1.482(5) . ?
C20A C19A 1.426(6) . ?
C16 C18 1.379(5) . ?
C16 C15 1.428(5) . ?
C57A C18A 1.473(6) . ?
C57A C58A 1.397(6) . ?
C57A C62A 1.401(6) . ?
C27 C29 1.426(5) . ?
C6 C5 1.424(6) . ?
C6 C1 1.422(6) . ?
C42A C39A 1.461(6) . ?
C29 C30 1.384(6) . ?
C24A C23A 1.433(5) . ?
C35 C39 1.359(6) . ?
C35 C34 1.472(6) . ?
C18 C19 1.462(5) . ?
C38 C40 1.376(6) . ?
C38 C39 1.474(5) . ?
C38 C37 1.425(6) . ?
C26A C25A 1.365(6) . ?
C26A C27A 1.424(6) . ?
C6A C5A 1.442(6) . ?
C6A C10A 1.412(7) . ?
C6A C1A 1.412(6) . ?
C13 C12 1.486(5) . ?
C33 C30 1.450(6) . ?
C33 C34 1.394(6) . ?
C33 C68 1.503(4) . ?
C22A C21A 1.409(6) . ?
C22A C23A 1.418(6) . ?
C22A C25A 1.439(5) . ?
C21A C19A 1.375(6) . ?
C28A C32A 1.414(6) . ?
C28A C23A 1.435(6) . ?
C28A C27A 1.431(5) . ?
C45 C46 1.420(6) . ?
C45 C44 1.416(6) . ?
C45 C47 1.420(6) . ?
C12 C14 1.431(6) . ?
C12 C11 1.373(6) . ?
C50A C49A 1.361(6) . ?
C42 C46 1.428(6) . ?
C42 C39 1.467(6) . ?
C42 C41 1.391(6) . ?
C17A C13A 1.371(6) . ?
C17A C16A 1.473(6) . ?
C35A C34A 1.469(5) . ?
C35A C31A 1.473(6) . ?
C35A C39A 1.365(6) . ?
C34A C33A 1.362(6) . ?
C34A C36A 1.447(6) . ?
C46 C50 1.435(6) . ?
C50 C49 1.362(6) . ?
C32A C31A 1.368(6) . ?
C49A C48A 1.399(6) . ?
C40 C41 1.462(5) . ?
C40 C74 1.479(5) . ?
C31A C30A 1.437(5) . ?
C15 C14 1.350(6) . ?
C8 C9 1.397(6) . ?
C8 C7 1.374(6) . ?
C33A C63A 1.483(5) . ?
C33A C30A 1.463(6) . ?
C43A C44A 1.373(6) . ?
C13A C12A 1.487(6) . ?
C13A C10A 1.482(6) . ?
C47A C48A 1.359(6) . ?
C38A C39A 1.466(6) . ?
C38A C40A 1.370(6) . ?
C38A C37A 1.438(6) . ?
C41 C43 1.409(6) . ?
C34 C36 1.422(6) . ?
C43 C44 1.372(6) . ?
C16A C18A 1.385(6) . ?
C16A C15A 1.439(6) . ?
C5 C4 1.422(6) . ?
C5 C7 1.431(6) . ?
C1 C2 1.372(6) . ?
C63A C64A 1.378(7) . ?
C63A C68A 1.396(7) . ?
C29A C30A 1.373(6) . ?
C29A C27A 1.427(6) . ?
C18A C19A 1.446(6) . ?
C71A C72A 1.388(7) . ?
C71A C70A 1.382(6) . ?
C69A C40A 1.490(6) . ?
C69A C70A 1.408(6) . ?
C69A C74A 1.395(6) . ?
C58 C59 1.388(6) . ?
C12A C14A 1.424(6) . ?
C12A C11A 1.363(6) . ?
C9 C11 1.469(6) . ?
C37 C36 1.362(6) . ?
C11 C51 1.481(6) . ?
C62 C61 1.385(6) . ?
C5A C7A 1.415(7) . ?
C5A C4A 1.415(7) . ?
C72A C73A 1.378(7) . ?
C37A C36A 1.346(6) . ?
C3 C4 1.351(7) . ?
C3 C2 1.410(7) . ?
C10A C9A 1.418(6) . ?
C59 C60 1.396(7) . ?
C47 C48 1.359(7) . ?
C74 C69 1.400(7) . ?
C74 C73 1.383(7) . ?
C49 C48 1.416(6) . ?
C51 C52 1.383(7) . ?
C51 C56 1.390(7) . ?
C14A C15A 1.362(6) . ?
C74A C73A 1.390(6) . ?
C7A C8A 1.386(7) . ?
C58A C59A 1.400(6) . ?
C9A C11A 1.474(7) . ?
C9A C8A 1.386(6) . ?
C62A C61A 1.417(7) . ?
C11A C51A 1.509(7) . ?
C11A C51B 1.481(17) . ?
C4A C3A 1.364(7) . ?
C1A C2A 1.364(7) . ?
C61 C60 1.386(7) . ?
C80 C79 1.511(6) . ?
C80 C81 1.486(7) . ?
C2A C3A 1.409(7) . ?
C64A C65A 1.390(7) . ?
C64A Cl18 1.739(5) . ?
C76A C77A 1.514(7) . ?
C76A C75A 1.504(7) . ?
C77A C78A 1.511(7) . ?
C59A C60A 1.383(8) . ?
C52 C53 1.395(7) . ?
C69 C70 1.377(7) . ?
C69 Cl4 1.739(6) . ?
C61A C60A 1.370(9) . ?
C51A C52A 1.385(7) . ?
C51A C56A 1.392(8) . ?
C82A C81A 1.514(7) . ?
C56 C55 1.406(7) . ?
C73 C72 1.392(8) . ?
C73 Cl3 1.708(6) . ?
C53A C52A 1.393(7) . ?
C53A C54A 1.377(8) . ?
C81A C80A 1.497(8) . ?
C53 C54 1.377(9) . ?
C81 C82 1.528(7) . ?
C55 C54 1.354(9) . ?
C65A C66A 1.357(9) . ?
C77 C76 1.533(9) . ?
C77 C78 1.517(8) . ?
C54A C55A 1.371(8) . ?
C76 C75 1.526(7) . ?
C70 C71 1.342(10) . ?
C68A C67A 1.372(8) . ?
C68A Cl17 1.743(6) . ?
C67 C68 1.3900 . ?
C67 C66 1.3900 . ?
C67 Cl5 1.735(7) . ?
C67 Cl7 1.748(4) . ?
C68 C63 1.3900 . ?
C63 C64 1.3900 . ?
C63 Cl6 1.756(13) . ?
C63 Cl8 1.689(6) . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C79A C80A 1.511(7) . ?
C66A C67A 1.380(9) . ?
C56A C55A 1.404(7) . ?
C72 C71 1.388(11) . ?
C51B C56B 1.3900 . ?
C51B C52B 1.3900 . ?
C56B C55B 1.3900 . ?
C56B Cl 1.719(17) . ?
C55B C54B 1.3900 . ?
C54B C53B 1.3900 . ?
C53B C52B 1.3900 . ?
C52B Cl19 1.768(19) . ?

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
C62 Cl10 Cl19 76.0(6) . 2_645 ?
C25 O3 C75 113.3(3) . . ?
C26 O2 C79 113.4(3) . . ?
C25A O00J C75A 112.8(3) . . ?
C26A O1 C79A 116.7(4) . . ?
C32 C31 C35 132.3(4) . . ?
C32 C31 C30 120.7(4) . . ?
C30 C31 C35 106.9(3) . . ?
C24 C23 C28 121.4(3) . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 C28 119.8(3) . . ?
C19 C21 C22 118.6(4) . . ?
C16 C17 C20 106.1(3) . . ?
C13 C17 C20 135.0(4) . . ?
C13 C17 C16 118.8(3) . . ?
C45A C46A C42A 117.0(4) . . ?
C50A C46A C45A 118.5(4) . . ?
C50A C46A C42A 124.1(4) . . ?
C24 C20 C17 132.6(4) . . ?
C24 C20 C19 119.9(3) . . ?
C19 C20 C17 106.8(3) . . ?
C20 C24 C23 120.3(3) . . ?
C6 C10 C13 135.1(4) . . ?
C9 C10 C6 117.6(3) . . ?
C9 C10 C13 107.2(3) . . ?
C27 C28 C23 119.0(3) . . ?
C32 C28 C23 121.7(3) . . ?
C32 C28 C27 119.2(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 C25 119.1(4) . . ?
C21 C22 C25 120.1(3) . . ?
O2 C26 C27 117.9(3) . . ?
C25 C26 O2 121.0(3) . . ?
C25 C26 C27 121.0(3) . . ?
C42A C41A C43A 121.9(4) . . ?
C42A C41A C40A 108.9(4) . . ?
C43A C41A C40A 129.3(4) . . ?
C47A C45A C46A 118.1(4) . . ?
C44A C45A C46A 120.7(4) . . ?
C44A C45A C47A 121.2(4) . . ?
C58 C57 C18 122.8(4) . . ?
C62 C57 C18 120.2(4) . . ?
C62 C57 C58 117.0(4) . . ?
C24A C20A C17A 132.1(4) . . ?
C24A C20A C19A 119.8(4) . . ?
C19A C20A C17A 107.4(3) . . ?
O3 C25 C22 117.6(3) . . ?
C26 C25 O3 121.5(3) . . ?
C26 C25 C22 120.7(4) . . ?
C18 C16 C17 109.1(3) . . ?
C18 C16 C15 129.1(4) . . ?
C15 C16 C17 121.7(3) . . ?
C58A C57A C18A 119.0(4) . . ?
C58A C57A C62A 116.9(4) . . ?
C62A C57A C18A 124.0(4) . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 C29 120.5(3) . . ?
C29 C27 C28 119.5(3) . . ?
C5 C6 C10 118.1(4) . . ?
C1 C6 C10 123.7(4) . . ?
C1 C6 C5 117.9(4) . . ?
C46A C42A C39A 133.4(4) . . ?
C41A C42A C46A 119.6(4) . . ?
C41A C42A C39A 106.8(3) . . ?
C30 C29 C27 119.0(3) . . ?
C20A C24A C23A 120.5(4) . . ?
C39 C35 C31 134.5(4) . . ?
C39 C35 C34 119.4(4) . . ?
C34 C35 C31 105.9(3) . . ?
C16 C18 C57 128.0(3) . . ?
C16 C18 C19 108.8(3) . . ?
C19 C18 C57 123.2(3) . . ?
C31 C32 C28 120.5(4) . . ?
C40 C38 C39 108.1(4) . . ?
C40 C38 C37 131.0(4) . . ?
C37 C38 C39 120.6(4) . . ?
O1 C26A C27A 117.0(4) . . ?
C25A C26A O1 122.8(4) . . ?
C25A C26A C27A 120.2(4) . . ?
C21 C19 C20 120.9(4) . . ?
C21 C19 C18 130.7(4) . . ?
C20 C19 C18 108.3(3) . . ?
C10A C6A C5A 117.6(4) . . ?
C1A C6A C5A 117.4(4) . . ?
C1A C6A C10A 124.9(4) . . ?
C17 C13 C10 136.7(4) . . ?
C17 C13 C12 116.4(3) . . ?
C10 C13 C12 106.6(3) . . ?
C30 C33 C68 123.3(3) . . ?
C34 C33 C30 108.6(3) . . ?
C34 C33 C68 128.1(4) . . ?
C21A C22A C23A 120.9(4) . . ?
C21A C22A C25A 119.7(4) . . ?
C23A C22A C25A 119.4(4) . . ?
C19A C21A C22A 119.5(4) . . ?
C32A C28A C23A 123.2(4) . . ?
C32A C28A C27A 118.4(4) . . ?
C27A C28A C23A 118.4(4) . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 C47 121.3(4) . . ?
C47 C45 C46 119.0(4) . . ?
C14 C12 C13 121.5(4) . . ?
C11 C12 C13 108.3(4) . . ?
C11 C12 C14 130.2(4) . . ?
C49A C50A C46A 120.6(4) . . ?
C46 C42 C39 133.6(4) . . ?
C41 C42 C46 118.8(4) . . ?
C41 C42 C39 107.3(3) . . ?
C13A C17A C20A 137.1(4) . . ?
C13A C17A C16A 117.7(4) . . ?
C16A C17A C20A 105.2(3) . . ?
C34A C35A C31A 105.6(3) . . ?
C39A C35A C34A 120.1(4) . . ?
C39A C35A C31A 134.3(4) . . ?
C33A C34A C35A 109.9(4) . . ?
C33A C34A C36A 130.0(4) . . ?
C36A C34A C35A 120.0(4) . . ?
C45 C46 C42 118.4(4) . . ?
C45 C46 C50 118.1(4) . . ?
C42 C46 C50 123.2(4) . . ?
C31 C30 C33 109.1(3) . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 C33 130.0(4) . . ?
C49 C50 C46 120.6(4) . . ?
C31A C32A C28A 121.9(4) . . ?
C50A C49A C48A 120.9(4) . . ?
C24A C23A C28A 122.1(4) . . ?
C22A C23A C24A 118.0(4) . . ?
C22A C23A C28A 119.9(4) . . ?
C38 C40 C41 108.6(3) . . ?
C38 C40 C74 126.2(4) . . ?
C41 C40 C74 125.2(4) . . ?
C32A C31A C35A 133.3(4) . . ?
C32A C31A C30A 118.9(4) . . ?
C30A C31A C35A 107.4(4) . . ?
C14 C15 C16 119.5(4) . . ?
C7 C8 C9 118.8(4) . . ?
C34A C33A C63A 126.3(4) . . ?
C34A C33A C30A 109.1(4) . . ?
C30A C33A C63A 124.6(4) . . ?
C44A C43A C41A 118.3(4) . . ?
C17A C13A C12A 117.8(4) . . ?
C17A C13A C10A 136.1(4) . . ?
C10A C13A C12A 105.7(4) . . ?
C48A C47A C45A 121.4(4) . . ?
O00J C25A C22A 117.3(4) . . ?
C26A C25A O00J 121.7(4) . . ?
C26A C25A C22A 121.0(4) . . ?
C40A C38A C39A 108.2(4) . . ?
C40A C38A C37A 130.3(4) . . ?
C37A C38A C39A 121.3(4) . . ?
C35 C39 C38 117.5(4) . . ?
C35 C39 C42 134.7(4) . . ?
C42 C39 C38 106.2(3) . . ?
C42A C39A C38A 106.7(3) . . ?
C35A C39A C42A 135.2(4) . . ?
C35A C39A C38A 117.2(4) . . ?
C42 C41 C40 108.9(4) . . ?
C42 C41 C43 122.2(4) . . ?
C43 C41 C40 128.8(4) . . ?
C33 C34 C35 109.2(4) . . ?
C33 C34 C36 129.7(4) . . ?
C36 C34 C35 121.0(4) . . ?
C44 C43 C41 118.3(4) . . ?
C15 C14 C12 120.2(4) . . ?
C18A C16A C17A 109.2(4) . . ?
C18A C16A C15A 128.8(4) . . ?
C15A C16A C17A 122.0(4) . . ?
C6 C5 C7 120.7(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C7 120.2(4) . . ?
C43A C44A C45A 121.4(4) . . ?
C2 C1 C6 120.4(4) . . ?
C64A C63A C33A 122.1(4) . . ?
C64A C63A C68A 115.0(4) . . ?
C68A C63A C33A 122.8(4) . . ?
C30A C29A C27A 119.8(4) . . ?
C16A C18A C57A 126.8(4) . . ?
C16A C18A C19A 109.0(4) . . ?
C19A C18A C57A 124.2(4) . . ?
C70A C71A C72A 120.0(4) . . ?
C70A C69A C40A 122.5(4) . . ?
C74A C69A C40A 121.3(4) . . ?
C74A C69A C70A 116.1(4) . . ?
C31A C30A C33A 107.5(4) . . ?
C29A C30A C31A 120.9(4) . . ?
C29A C30A C33A 131.5(4) . . ?
C57 C58 Cl9 120.0(3) . . ?
C59 C58 Cl9 117.7(3) . . ?
C59 C58 C57 122.3(4) . . ?
C47A C48A C49A 119.9(4) . . ?
C43 C44 C45 121.6(4) . . ?
C14A C12A C13A 121.7(4) . . ?
C11A C12A C13A 109.5(4) . . ?
C11A C12A C14A 128.8(4) . . ?
C10 C9 C11 109.1(4) . . ?
C8 C9 C10 123.7(4) . . ?
C8 C9 C11 127.2(4) . . ?
C26A C27A C28A 120.7(4) . . ?
C26A C27A C29A 119.7(4) . . ?
C29A C27A C28A 119.5(4) . . ?
C36 C37 C38 120.6(4) . . ?
C41A C40A C69A 124.4(4) . . ?
C38A C40A C41A 108.6(4) . . ?
C38A C40A C69A 126.8(4) . . ?
C12 C11 C9 108.4(4) . . ?
C12 C11 C51 128.2(4) . . ?
C9 C11 C51 123.4(4) . . ?
C57 C62 Cl10 119.0(3) . . ?
C61 C62 Cl10 119.4(3) . . ?
C61 C62 C57 121.5(4) . . ?
C20A C19A C18A 108.4(4) . . ?
C21A C19A C20A 120.7(4) . . ?
C21A C19A C18A 130.8(4) . . ?
C7A C5A C6A 119.8(4) . . ?
C7A C5A C4A 121.6(4) . . ?
C4A C5A C6A 118.6(4) . . ?
C73A C72A C71A 120.4(4) . . ?
C36A C37A C38A 120.2(4) . . ?
C4 C3 C2 119.8(4) . . ?
C37 C36 C34 119.0(4) . . ?
C3 C4 C5 121.2(4) . . ?
C6A C10A C13A 133.8(4) . . ?
C6A C10A C9A 119.4(4) . . ?
C9A C10A C13A 106.7(4) . . ?
C58 C59 C60 118.8(4) . . ?
C48 C47 C45 121.3(4) . . ?
C71A C70A Cl16 119.2(3) . . ?
C71A C70A C69A 121.7(4) . . ?
C69A C70A Cl16 119.2(3) . . ?
C69 C74 C40 120.2(4) . . ?
C73 C74 C40 123.2(4) . . ?
C73 C74 C69 116.6(4) . . ?
C50 C49 C48 120.7(4) . . ?
C47 C48 C49 119.9(4) . . ?
C52 C51 C11 122.6(4) . . ?
C52 C51 C56 116.6(4) . . ?
C56 C51 C11 120.7(5) . . ?
C15A C14A C12A 119.6(4) . . ?
C69A C74A Cl15 118.6(3) . . ?
C73A C74A Cl15 118.3(4) . . ?
C73A C74A C69A 123.1(4) . . ?
C1 C2 C3 121.0(4) . . ?
C8A C7A C5A 121.8(4) . . ?
C57A C58A Cl11 120.2(3) . . ?
C57A C58A C59A 121.7(5) . . ?
C59A C58A Cl11 118.1(4) . . ?
C10A C9A C11A 109.1(4) . . ?
C8A C9A C10A 122.7(5) . . ?
C8A C9A C11A 128.2(4) . . ?
C57A C62A Cl12 121.2(4) . . ?
C57A C62A C61A 121.2(5) . . ?
C61A C62A Cl12 117.6(4) . . ?
C12A C11A C9A 108.3(4) . . ?
C12A C11A C51A 126.6(5) . . ?
C12A C11A C51B 133.7(19) . . ?
C9A C11A C51A 125.1(4) . . ?
C9A C11A C51B 110.7(18) . . ?
C37A C36A C34A 119.7(4) . . ?
C3A C4A C5A 121.6(4) . . ?
C8 C7 C5 120.3(4) . . ?
C14A C15A C16A 119.3(4) . . ?
C2A C1A C6A 121.6(4) . . ?
C60 C61 C62 120.0(4) . . ?
C72A C73A C74A 118.8(4) . . ?
C81 C80 C79 113.8(4) . . ?
C7A C8A C9A 118.1(4) . . ?
O2 C79 C80 109.4(4) . . ?
C1A C2A C3A 120.6(5) . . ?
C61 C60 C59 120.4(4) . . ?
C63A C64A C65A 123.6(5) . . ?
C63A C64A Cl18 119.6(4) . . ?
C65A C64A Cl18 116.8(4) . . ?
C75A C76A C77A 113.4(4) . . ?
C78A C77A C76A 112.7(4) . . ?
C4A C3A C2A 119.4(5) . . ?
C60A C59A C58A 120.2(5) . . ?
C51 C52 Cl1 120.3(4) . . ?
C51 C52 C53 122.1(5) . . ?
C53 C52 Cl1 117.5(4) . . ?
O00J C75A C76A 109.2(4) . . ?
C74 C69 Cl4 118.7(4) . . ?
C70 C69 C74 123.1(6) . . ?
C70 C69 Cl4 118.2(5) . . ?
C60A C61A C62A 120.1(5) . . ?
C52A C51A C11A 121.4(5) . . ?
C52A C51A C56A 117.0(5) . . ?
C56A C51A C11A 121.5(5) . . ?
C51 C56 Cl2 119.2(4) . . ?
C51 C56 C55 121.9(5) . . ?
C55 C56 Cl2 118.9(4) . . ?
C74 C73 C72 120.4(6) . . ?
C74 C73 Cl3 120.1(4) . . ?
C72 C73 Cl3 119.4(5) . . ?
C54A C53A C52A 118.6(5) . . ?
C80A C81A C82A 113.7(4) . . ?
C54 C53 C52 119.3(6) . . ?
C51A C52A Cl13 118.5(4) . . ?
C51A C52A C53A 122.4(5) . . ?
C53A C52A Cl13 119.1(4) . . ?
C80 C81 C82 113.5(4) . . ?
C54 C55 C56 119.3(5) . . ?
C61A C60A C59A 119.8(5) . . ?
C66A C65A C64A 119.2(5) . . ?
C78 C77 C76 111.1(6) . . ?
C55 C54 C53 120.8(5) . . ?
C55A C54A C53A 121.5(5) . . ?
C75 C76 C77 114.2(5) . . ?
C71 C70 C69 118.7(6) . . ?
O3 C75 C76 107.9(4) . . ?
C63A C68A Cl17 119.4(4) . . ?
C67A C68A C63A 122.2(5) . . ?
C67A C68A Cl17 118.3(5) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 Cl5 115.5(4) . . ?
C68 C67 Cl7 121.3(2) . . ?
C66 C67 Cl5 117.1(3) . . ?
C66 C67 Cl7 118.3(2) . . ?
C67 C68 C33 119.3(2) . . ?
C63 C68 C33 120.5(2) . . ?
C63 C68 C67 120.0 . . ?
C68 C63 Cl6 119.4(6) . . ?
C68 C63 Cl8 120.4(3) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 Cl6 119.1(6) . . ?
C64 C63 Cl8 119.5(3) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
O1 C79A C80A 109.3(5) . . ?
C65A C66A C67A 119.2(5) . . ?
C51A C56A Cl14 120.7(4) . . ?
C51A C56A C55A 121.8(5) . . ?
C55A C56A Cl14 117.5(5) . . ?
C54A C55A C56A 118.6(5) . . ?
C81A C80A C79A 116.6(5) . . ?
C71 C72 C73 119.9(6) . . ?
C70 C71 C72 121.0(5) . . ?
C68A C67A C66A 120.4(6) . . ?
C56B C51B C11A 109.0(15) . . ?
C56B C51B C52B 120.0 . . ?
C52B C51B C11A 127.2(19) . . ?
C51B C56B Cl 110.9(14) . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B Cl 128.8(14) . . ?
C56B C55B C54B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C51B C52B Cl19 105.6(18) . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B Cl19 111.7(17) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 921.6 260.1 CH3CN
2 0.000 0.000 0.500 898.5 280.8 CH2Cl2
3 0.048 0.283 0.659 14.8 0.0 ?
4 0.500 0.500 0.500 921.6 260.1 CH3CN
5 -0.500 0.500 0.000 898.5 280.8 CH2Cl2
6 -0.048 0.717 0.341 14.8 0.0 ?
7 0.452 0.783 0.841 14.8 0.0 ?
8 0.548 0.217 0.159 14.8 0.0 ?

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

data_j027b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2289867'
loop_
_audit_author_name
_audit_author_address
'Qing Jiang'
;Department of Chemistry, National University of Singapore
Singapore
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '9(C74 H46 Cl8 O2)'
_chemical_formula_sum            'C666 H414 Cl72 O18'
_chemical_formula_weight         11256.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   80.084(7)
_cell_length_b                   16.1201(13)
_cell_length_c                   54.564(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.561(4)
_cell_angle_gamma                90
_cell_volume                     54306(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Dark_Red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             23112
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -95
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            423546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                38021
_reflns_number_total             47876
_reflns_special_details          
;
The asymmetric unit contains 4.5 molecules of the compound

C74H46C18O2 and many weak solvent peaks. In the first molecule,

two butyl groups and a Cl2C6H3 group were disordered into two

positions with occupancy ratio = 66:34, 69:31 and 77:23

respectively. In the second molecule, two butyl groups,

one Cl2C6H3 group and one Cl2C12H6 were disordered into

two positions with occupancy ratio = 75:25, 66:34, 76:24

and 79:21 respectively. In the third molecule, two Cl2C6H3

groups and one Cl2C12H6 group were disordered into two

positions with occupancy ratio = 54:46, 58:42 and 77:23

respectively. In the fourth molecule, one butyl group

and two Cl2C6H3 groups were disordered into two positions

with occupancy ratio = 71:29, 77:23 and 51:49 respectively.

In the fifth residue (0.5 molecule), one Cl2C6H3 group was

disordered into two positions with occupancy ratio = 60:40.

All disordered atoms were modelled from the residual peaks.

Restraints in bond lengths and thermal parameters were

applied to the disordered atoms. Most C and O atoms were

refined isotropically. The diffused and weak solvent peaks

in the lattice could not be modelled satisfactorily.

Hence the regions were squeezed using Platon program.

The total electron count in the voids was 204.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX4 v2021.10-1 (Bruker AXS)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2575
_refine_ls_number_reflns         47876
_refine_ls_number_restraints     2128
_refine_ls_R_factor_all          0.2235
_refine_ls_R_factor_gt           0.1989
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1126P)²+2114.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4306
_refine_ls_wR_factor_ref         0.4462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C27, C27A}
{C10, C10A}
{C11, C11A}
{C27, C27A}
{C32, C32A}
{C10, C10A}
{C11, C11A}
2. Restrained distances
 C9_4-C10_4 \\sim C9_4-C10A_4
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O1_1 \\sim C41_1 \\sim C42_1 \\sim C43_1 \\sim C44_1 \\sim O1A_1 \\sim C41A_1
\\sim C42A_1 \\sim C43A_1 \\sim C44A_1 \\sim C45_1 \\sim C46_1 \\sim C47_1
\\sim C48_1 \\sim C45A_1 \\sim C46A_1 \\sim C47A_1 \\sim C48A_1: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
Cl7_1 \\sim Cl8_1 \\sim C69_1 \\sim C70_1 \\sim C71_1 \\sim C72_1 \\sim C73_1
\\sim C74_1 \\sim Cl7A_1 \\sim Cl8A_1 \\sim C69A_1 \\sim C70A_1 \\sim C71A_1
\\sim C72A_1 \\sim C73A_1 \\sim C74A_1: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.003 within 2A
Cl3_2 \\sim Cl4_2 \\sim C27_2 \\sim C28_2 \\sim C29_2 \\sim C30_2 \\sim C31_2
\\sim C32_2 \\sim Cl3A_2 \\sim Cl4A_2 \\sim C27A_2 \\sim C28A_2 \\sim C29A_2
\\sim C30A_2 \\sim C31A_2 \\sim C32A_2: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.003 within 2A
C42_2 \\sim C43_2 \\sim C44_2 \\sim C42A_2 \\sim C43A_2 \\sim C44A_2: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
O2_2 \\sim C45_2 \\sim C46_2 \\sim C47_2 \\sim C48_2 \\sim O2A_2 \\sim C45A_2
\\sim C46A_2 \\sim C47A_2 \\sim C48A_2: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.003 within 2A
Cl5_2 \\sim Cl6_2 \\sim C39_2 \\sim C40_2 \\sim C49_2 \\sim C50_2 \\sim C51_2
\\sim C52_2 \\sim C53_2 \\sim C54_2 \\sim C55_2 \\sim C56_2 \\sim C60_2 \\sim
C61_2 \\sim Cl5A_2 \\sim Cl6A_2 \\sim C39A_2 \\sim C40A_2 \\sim C49A_2 \\sim
C50A_2 \\sim C51A_2 \\sim C52A_2 \\sim C53A_2 \\sim C54A_2 \\sim C55A_2 \\sim
C56A_2 \\sim C60A_2 \\sim C61A_2: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.003 within 2A
Cl1_3 \\sim Cl2_3 \\sim C10_3 \\sim C11_3 \\sim C12_3 \\sim C13_3 \\sim C14_3
\\sim C15_3 \\sim Cl1A_3 \\sim Cl2A_3 \\sim C10A_3 \\sim C11A_3 \\sim C12A_3
\\sim C13A_3 \\sim C14A_3 \\sim C15A_3: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.003 within 2A
Cl3_3 \\sim Cl4_3 \\sim C27_3 \\sim C28_3 \\sim C29_3 \\sim C30_3 \\sim C31_3
\\sim C32_3 \\sim Cl3A_3 \\sim Cl4A_3 \\sim C27A_3 \\sim C28A_3 \\sim C29A_3
\\sim C30A_3 \\sim C31A_3 \\sim C32A_3: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.001 within 2A
Cl5_3 \\sim Cl6_3 \\sim C39_3 \\sim C40_3 \\sim C49_3 \\sim C50_3 \\sim C51_3
\\sim C52_3 \\sim C53_3 \\sim C54_3 \\sim C55_3 \\sim C56_3 \\sim C60_3 \\sim
C61_3 \\sim Cl5A_3 \\sim Cl6A_3 \\sim C39A_3 \\sim C40A_3 \\sim C49A_3 \\sim
C50A_3 \\sim C51A_3 \\sim C52A_3 \\sim C53A_3 \\sim C54A_3 \\sim C55A_3 \\sim
C56A_3 \\sim C60A_3 \\sim C61A_3: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.003 within 2A
Cl1_4 \\sim Cl2_4 \\sim C10_4 \\sim C11_4 \\sim C12_4 \\sim C13_4 \\sim C14_4
\\sim C15_4 \\sim Cl1A_4 \\sim Cl2A_4 \\sim C10A_4 \\sim C11A_4 \\sim C12A_4
\\sim C13A_4 \\sim C14A_4 \\sim C15A_4: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.003 within 2A
C41_4 \\sim C42_4 \\sim C43_4 \\sim C44_4 \\sim C41A_4 \\sim C42A_4 \\sim
C43A_4 \\sim C44A_4: within 2A with sigma of 0.002 and sigma for terminal atoms
of 0.003 within 2A
Cl5_4 \\sim Cl6_4 \\sim C50_4 \\sim C51_4 \\sim C52_4 \\sim C53_4 \\sim C54_4
\\sim C55_4 \\sim Cl5A_4 \\sim Cl6A_4 \\sim C50A_4 \\sim C51A_4 \\sim C52A_4
\\sim C53A_4 \\sim C54A_4 \\sim C55A_4: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.001 within 2A
Cl1_5 \\sim Cl2_5 \\sim C10_5 \\sim C11_5 \\sim C12_5 \\sim C13_5 \\sim C14_5
\\sim C15_5 \\sim Cl1A_5 \\sim Cl2A_5 \\sim C10A_5 \\sim C11A_5 \\sim C12A_5
\\sim C13A_5 \\sim C14A_5 \\sim C15A_5: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.003 within 2A
Uiso(C27_2) = Uiso(C27A_2)
Uiso(C10_3) = Uiso(C10A_3)
Uiso(C11_3) = Uiso(C11A_3)
Uiso(C27_3) = Uiso(C27A_3)
Uiso(C32_3) = Uiso(C32A_3)
Uanis(C10_5) = Uanis(C10A_5)
Uanis(C11_5) = Uanis(C11A_5)
4. Same fragment restrains
{O1A_1, C41A_1, C42A_1, C43A_1, C44A_1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1_1, C41_1, C42_1, C43_1, C44_1}
{Cl7A_1, Cl8A_1, C69A_1, C70A_1, C71A_1, C72A_1, C73A_1, C74A_1} sigma for 1-2:
0.02, 1-3: 0.04
as in
{Cl7_1, Cl8_1, C69_1, C70_1, C71_1, C72_1, C73_1, C74_1}
{Cl3A_3, Cl4A_3, C27A_3, C28A_3, C29A_3, C30A_3, C31A_3, C32A_3} sigma for 1-2:
0.02, 1-3: 0.04
as in
{Cl3_3, Cl4_3, C27_3, C28_3, C29_3, C30_3, C31_3, C32_3}
{C45A_1, C46A_1, C47A_1, C48A_1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C45_1, C46_1, C47_1, C48_1}
{C41A_4, C42A_4, C43A_4, C44A_4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41_4, C42_4, C43_4, C44_4}
{Cl3A_2, Cl4A_2, C27A_2, C28A_2, C29A_2, C30A_2, C31A_2, C32A_2} sigma for 1-2:
0.02, 1-3: 0.04
as in
{Cl3_2, Cl4_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2}
{Cl1A_4, Cl2A_4, C10A_4, C11A_4, C12A_4, C13A_4, C14A_4, C15A_4} sigma for 1-2:
0.02, 1-3: 0.04
as in
{Cl1_4, Cl2_4, C10_4, C11_4, C12_4, C13_4, C14_4, C15_4}
{C42A_2, C43A_2, C44A_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C42_2, C43_2, C44_2}
{Cl5A_3, Cl6A_3, C39A_3, C40A_3, C49A_3, C50A_3, C51A_3, C52A_3, C53A_3,
C54A_3, C55A_3, C56A_3, C60A_3, C61A_3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5_3, Cl6_3, C39_3, C40_3, C49_3, C50_3, C51_3, C52_3, C53_3, C54_3, C55_3,
C56_3, C60_3, C61_3}
{Cl5A_2, Cl6A_2, C39A_2, C40A_2, C49A_2, C50A_2, C51A_2, C52A_2, C53A_2,
C54A_2, C55A_2, C56A_2, C60A_2, C61A_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5_2, Cl6_2, C39_2, C40_2, C49_2, C50_2, C51_2, C52_2, C53_2, C54_2, C55_2,
C56_2, C60_2, C61_2}
{Cl1A_3, Cl2A_3, C10A_3, C11A_3, C12A_3, C13A_3, C14A_3, C15A_3} sigma for 1-2:
0.02, 1-3: 0.04
as in
{Cl1_3, Cl2_3, C10_3, C11_3, C12_3, C13_3, C14_3, C15_3}
{O2A_2, C45A_2, C46A_2, C47A_2, C48A_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2_2, C45_2, C46_2, C47_2, C48_2}
{Cl1A_5, Cl2A_5, C10A_5, C11A_5, C12A_5, C13A_5, C14A_5, C15A_5} sigma for 1-2:
0.02, 1-3: 0.04
as in
{Cl1_5, Cl2_5, C10_5, C11_5, C12_5, C13_5, C14_5, C15_5}
5. Others
 Sof(O1A)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(O1)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(Cl7A)=Sof(Cl8A)=Sof(C69A)=Sof(C70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=
 Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=1-FVAR(3)
 Sof(Cl7)=Sof(Cl8)=Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=
 Sof(C73)=Sof(H73)=Sof(C74)=FVAR(3)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=1-FVAR(4)
 Sof(Cl3)=Sof(Cl4)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=FVAR(4)
 Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(5)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=FVAR(5)
 Sof(O2A)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(6)
 Sof(O2)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C49A)=Sof(C50A)=
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(C56A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=1-FVAR(7)
 Sof(Cl5)=Sof(Cl6)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C49)=Sof(C50)=Sof(C51)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=FVAR(7)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=1-FVAR(8)
 Sof(Cl1)=Sof(Cl2)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=FVAR(8)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=1-FVAR(9)
 Sof(Cl3)=Sof(Cl4)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=FVAR(9)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C49A)=Sof(C50A)=
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(C56A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=1-FVAR(10)
 Sof(Cl5)=Sof(Cl6)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C49)=Sof(C50)=Sof(C51)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=FVAR(10)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=1-FVAR(11)
 Sof(Cl1)=Sof(Cl2)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=FVAR(11)
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=
 Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(12)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(12)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=
 Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=1-FVAR(13)
 Sof(Cl5)=Sof(Cl6)=Sof(C50)=Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=
 Sof(C54)=Sof(H54)=Sof(C55)=FVAR(13)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=1-FVAR(14)
 Sof(Cl1)=Sof(Cl2)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C15)=FVAR(14)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C41A(H41C,H41D), C42A(H42C,
 H42D), C43A(H43C,H43D), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C45A(H45C,H45D), C46A(H46C,H46D), C47A(H47C,H47D), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C42A(H42C,H42D), C43A(H43C,H43D), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C45A(H45C,H45D), C46A(H46C,H46D), C47A(H47C,
 H47D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
6.b Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F), C48(H48A,H48B,H48C), C48A(H48D,
 H48E,H48F), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F), C48(H48A,H48B,H48C),
 C48A(H48D,H48E,H48F), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C44(H44A,H44B,
 H44C), C44A(H44D,H44E,H44F), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C21(H21), C24(H24), C29(H29), C30(H30), C31(H31), C37(H37), C40(H40),
  C52(H52), C53(H53), C54(H54), C60(H60), C61(H61), C63(H63), C64(H64),
 C65(H65), C66(H66), C71(H71), C72(H72), C73(H73), C71A(H71A), C72A(H72A),
 C73A(H73A), C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C21(H21), C24(H24), C29(H29), C30(H30), C31(H31),
 C29A(H29A), C30A(H30A), C31A(H31A), C37(H37), C40(H40), C52(H52), C53(H53),
 C54(H54), C60(H60), C61(H61), C40A(H40A), C52A(H52A), C53A(H53A), C54A(H54A),
 C60A(H60A), C61A(H61A), C63(H63), C64(H64), C65(H65), C66(H66), C71(H71),
 C72(H72), C73(H73), C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13),
 C14(H14), C12A(H12A), C13A(H13A), C14A(H14A), C16(H16), C17(H17), C21(H21),
 C24(H24), C29(H29), C30(H30), C31(H31), C29A(H29A), C30A(H30A), C31A(H31A),
 C37(H37), C40(H40), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61),
 C40A(H40A), C52A(H52A), C53A(H53A), C54A(H54A), C60A(H60A), C61A(H61A),
 C63(H63), C64(H64), C65(H65), C66(H66), C71(H71), C72(H72), C73(H73), C1(H1),
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C12A(H12A), C13A(H13A),
 C14A(H14A), C16(H16), C17(H17), C21(H21), C24(H24), C29(H29), C30(H30),
 C31(H31), C37(H37), C40(H40), C52(H52), C53(H53), C54(H54), C52A(H52A),
 C53A(H53A), C54A(H54A), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65),
 C66(H66), C71(H71), C72(H72), C73(H73), C1(H1), C2(H2), C3(H3), C4(H4),
 C12(H12), C13(H13), C14(H14), C12A(H12A), C13A(H13A), C14A(H14A), C16(H16),
 C17(H17), C21(H21), C24(H24), C29(H29), C30(H30), C31(H31)
6.d Fitted hexagon refined as free rotating group:
 C50(C51,C52,C53,C54,C55), C50A(C51A,C52A,C53A,C54A,C55A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1_1 Cl 0.19595(5) 1.42484(18) 0.38166(7) 0.0560(8) Uani 1 1 d . . . . .
Cl2_1 Cl 0.18055(4) 1.31802(17) 0.45956(7) 0.0449(6) Uani 1 1 d . . . . .
Cl3_1 Cl 0.19063(5) 0.95461(18) 0.46967(7) 0.0503(7) Uani 1 1 d . . . . .
Cl4_1 Cl 0.18156(5) 0.86110(18) 0.36641(8) 0.0576(8) Uani 1 1 d . . . . .
Cl5_1 Cl 0.37161(5) 0.86692(16) 0.57003(7) 0.0425(6) Uani 1 1 d . . . . .
Cl6_1 Cl 0.36766(5) 0.96053(18) 0.47103(7) 0.0473(7) Uani 1 1 d . . . . .
O2_1 O 0.29979(11) 0.7330(4) 0.48077(16) 0.0336(15) Uiso 1 1 d . . . . .
C1_1 C 0.25903(16) 1.2384(6) 0.4778(2) 0.031(2) Uiso 1 1 d . . . . .
H1_1 H 0.266205 1.186442 0.483355 0.037 Uiso 1 1 calc R U . . .
C2_1 C 0.27084(17) 1.3112(6) 0.4910(2) 0.035(2) Uiso 1 1 d . . . . .
H2_1 H 0.286207 1.308235 0.505580 0.042 Uiso 1 1 calc R U . . .
C3_1 C 0.26094(17) 1.3881(7) 0.4836(2) 0.037(2) Uiso 1 1 d . . . . .
H3_1 H 0.269349 1.437382 0.492199 0.044 Uiso 1 1 calc R U . . .
C4_1 C 0.23803(16) 1.3918(6) 0.4630(2) 0.033(2) Uiso 1 1 d . . . . .
H4_1 H 0.230810 1.443276 0.458491 0.040 Uiso 1 1 calc R U . . .
C5_1 C 0.22644(15) 1.3195(6) 0.4498(2) 0.027(2) Uiso 1 1 d . . . . .
C6_1 C 0.23633(15) 1.2426(6) 0.4562(2) 0.028(2) Uiso 1 1 d . . . . .
C7_1 C 0.21930(15) 1.1787(6) 0.4411(2) 0.029(2) Uiso 1 1 d . . . . .
C8_1 C 0.19894(16) 1.2231(6) 0.4265(2) 0.030(2) Uiso 1 1 d . . . . .
C9_1 C 0.20296(15) 1.3074(6) 0.4308(2) 0.030(2) Uiso 1 1 d . . . . .
C10_1 C 0.18745(17) 1.3753(7) 0.4205(2) 0.036(2) Uiso 1 1 d . . . . .
C11_1 C 0.17657(17) 1.3868(7) 0.4326(3) 0.039(2) Uiso 1 1 d . . . . .
C12_1 C 0.1633(2) 1.4544(8) 0.4245(3) 0.052(3) Uiso 1 1 d . . . . .
H12_1 H 0.156376 1.460697 0.433411 0.062 Uiso 1 1 calc R U . . .
C13_1 C 0.1602(2) 1.5122(9) 0.4035(3) 0.059(3) Uiso 1 1 d . . . . .
H13_1 H 0.150995 1.558362 0.397826 0.070 Uiso 1 1 calc R U . . .
C14_1 C 0.17026(19) 1.5038(8) 0.3908(3) 0.048(3) Uiso 1 1 d . . . . .
H14_1 H 0.168213 1.544694 0.376584 0.057 Uiso 1 1 calc R U . . .
C15_1 C 0.18348(17) 1.4359(7) 0.3986(3) 0.039(2) Uiso 1 1 d . . . . .
C16_1 C 0.17890(15) 1.1811(6) 0.4123(2) 0.028(2) Uiso 1 1 d . . . . .
H16_1 H 0.165951 1.211409 0.403082 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.17888(16) 1.0959(6) 0.4125(2) 0.032(2) Uiso 1 1 d . . . . .
H17_1 H 0.166101 1.066541 0.404881 0.038 Uiso 1 1 calc R U . . .
C18_1 C 0.19806(15) 1.0516(6) 0.4240(2) 0.030(2) Uiso 1 1 d . . . . .
C19_1 C 0.21792(15) 1.0945(6) 0.4362(2) 0.030(2) Uiso 1 1 d . . . . .
C20_1 C 0.23376(16) 1.0296(6) 0.4447(2) 0.034(2) Uiso 1 1 d . . . . .
C21_1 C 0.25462(16) 1.0318(6) 0.4554(2) 0.032(2) Uiso 1 1 d . . . . .
H21_1 H 0.261488 1.083894 0.459440 0.038 Uiso 1 1 calc R U . . .
C22_1 C 0.26618(16) 0.9576(6) 0.4605(2) 0.033(2) Uiso 1 1 d . . . . .
C23_1 C 0.25551(16) 0.8806(6) 0.4537(2) 0.033(2) Uiso 1 1 d . . . . .
C24_1 C 0.23351(16) 0.8783(6) 0.4416(2) 0.032(2) Uiso 1 1 d . . . . .
H24_1 H 0.226221 0.826910 0.436837 0.039 Uiso 1 1 calc R U . . .
C25_1 C 0.22323(16) 0.9512(6) 0.4370(2) 0.035(2) Uiso 1 1 d . . . . .
C26_1 C 0.20105(17) 0.9669(7) 0.4252(2) 0.036(2) Uiso 1 1 d . . . . .
C27_1 C 0.18568(16) 0.9008(6) 0.4178(2) 0.031(2) Uiso 1 1 d . . . . .
C28_1 C 0.18026(19) 0.8874(7) 0.4379(3) 0.046(3) Uiso 1 1 d . . . . .
C29_1 C 0.1678(2) 0.8229(8) 0.4334(3) 0.054(3) Uiso 1 1 d . . . . .
H29_1 H 0.165268 0.813088 0.447895 0.065 Uiso 1 1 calc R U . . .
C30_1 C 0.1588(2) 0.7715(9) 0.4075(3) 0.065(4) Uiso 1 1 d . . . . .
H30_1 H 0.149284 0.728384 0.403619 0.078 Uiso 1 1 calc R U . . .
C31_1 C 0.1633(2) 0.7814(8) 0.3873(3) 0.052(3) Uiso 1 1 d . . . . .
H31_1 H 0.157312 0.744995 0.369842 0.062 Uiso 1 1 calc R U . . .
C32_1 C 0.17674(18) 0.8454(7) 0.3930(3) 0.042(3) Uiso 1 1 d . . . . .
C33_1 C 0.26671(17) 0.8040(7) 0.4601(2) 0.036(2) Uiso 1 1 d . . . . .
C34_1 C 0.28788(15) 0.8048(6) 0.4725(2) 0.030(2) Uiso 1 1 d . . . . .
C35_1 C 0.29915(16) 0.8810(6) 0.4791(2) 0.033(2) Uiso 1 1 d . . . . .
C36_1 C 0.28840(14) 0.9585(6) 0.4729(2) 0.0253(19) Uiso 1 1 d . . . . .
C37_1 C 0.29968(15) 1.0329(6) 0.4788(2) 0.030(2) Uiso 1 1 d . . . . .
H37_1 H 0.292571 1.084474 0.474685 0.036 Uiso 1 1 calc R U . . .
C38_1 C 0.32043(15) 1.0324(6) 0.4902(2) 0.0264(19) Uiso 1 1 d . . . . .
C39_1 C 0.33156(15) 0.9548(6) 0.4977(2) 0.0274(19) Uiso 1 1 d . . . . .
C40_1 C 0.32117(14) 0.8812(6) 0.4918(2) 0.0250(19) Uiso 1 1 d . . . . .
H40_1 H 0.328558 0.830344 0.495973 0.030 Uiso 1 1 calc R U . . .
O1_1 O 0.2552(2) 0.7345(8) 0.4534(3) 0.0348(17) Uiso 0.658(13) 1 d D U P A 1
C41_1 C 0.2597(3) 0.6868(9) 0.4786(3) 0.0371(17) Uiso 0.658(13) 1 d D U P A 1
H41A_1 H 0.255831 0.717764 0.490019 0.045 Uiso 0.658(13) 1 calc R U P A 1
H41B_1 H 0.275301 0.672684 0.493849 0.045 Uiso 0.658(13) 1 calc R U P A 1
C42_1 C 0.2461(2) 0.6086(10) 0.4636(4) 0.0392(17) Uiso 0.658(13) 1 d D U P A 1
H42A_1 H 0.250331 0.579607 0.452357 0.047 Uiso 0.658(13) 1 calc R U P A 1
H42B_1 H 0.249742 0.571621 0.480938 0.047 Uiso 0.658(13) 1 calc R U P A 1
C43_1 C 0.2229(2) 0.6199(11) 0.4417(4) 0.0407(18) Uiso 0.658(13) 1 d D U P A 1
H43A_1 H 0.216340 0.566187 0.430843 0.049 Uiso 0.658(13) 1 calc R U P A 1
H43B_1 H 0.219548 0.659653 0.425203 0.049 Uiso 0.658(13) 1 calc R U P A 1
C44_1 C 0.2115(3) 0.6497(12) 0.4537(4) 0.044(2) Uiso 0.658(13) 1 d D U P A 1
H44A_1 H 0.195944 0.654116 0.435897 0.066 Uiso 0.658(13) 1 calc R U P A 1
H44B_1 H 0.213968 0.610217 0.469361 0.066 Uiso 0.658(13) 1 calc R U P A 1
H44C_1 H 0.217195 0.704227 0.463689 0.066 Uiso 0.658(13) 1 calc R U P A 1
O1A_1 O 0.2551(4) 0.7270(15) 0.4473(6) 0.0350(18) Uiso 0.342(13) 1 d D U P A 2
C41A_1 C 0.2626(4) 0.6737(18) 0.4728(7) 0.0369(17) Uiso 0.342(13) 1 d D U P A 2
H41C_1 H 0.271393 0.707559 0.492468 0.044 Uiso 0.342(13) 1 calc R U P A 2
H41D_1 H 0.272544 0.633516 0.474332 0.044 Uiso 0.342(13) 1 calc R U P A 2
C42A_1 C 0.2469(4) 0.6249(18) 0.4734(8) 0.0390(17) Uiso 0.342(13) 1 d D U P A 2
H42C_1 H 0.241583 0.578929 0.458001 0.047 Uiso 0.342(13) 1 calc R U P A 2
H42D_1 H 0.255370 0.599100 0.494716 0.047 Uiso 0.342(13) 1 calc R U P A 2
C43A_1 C 0.2283(4) 0.6616(17) 0.4671(8) 0.0411(18) Uiso 0.342(13) 1 d D U P A 2
H43C_1 H 0.221637 0.698983 0.448575 0.049 Uiso 0.342(13) 1 calc R U P A 2
H43D_1 H 0.233416 0.696984 0.485525 0.049 Uiso 0.342(13) 1 calc R U P A 2
C44A_1 C 0.2106(4) 0.606(2) 0.4604(8) 0.042(2) Uiso 0.342(13) 1 d D U P A 2
H44D_1 H 0.198987 0.640440 0.456576 0.063 Uiso 0.342(13) 1 calc R U P A 2
H44E_1 H 0.204694 0.572091 0.441643 0.063 Uiso 0.342(13) 1 calc R U P A 2
H44F_1 H 0.216536 0.570081 0.478796 0.063 Uiso 0.342(13) 1 calc R U P A 2
C45_1 C 0.2964(3) 0.6927(10) 0.4531(4) 0.036(2) Uiso 0.692(13) 1 d D U P B 1
H45A_1 H 0.280978 0.678085 0.436197 0.043 Uiso 0.692(13) 1 calc R U P B 1
H45B_1 H 0.301128 0.729693 0.444059 0.043 Uiso 0.692(13) 1 calc R U P B 1
C46_1 C 0.3102(2) 0.6165(9) 0.4671(4) 0.0363(19) Uiso 0.692(13) 1 d D U P B 1
H46A_1 H 0.305053 0.582617 0.476304 0.044 Uiso 0.692(13) 1 calc R U P B 1
H46B_1 H 0.307483 0.584010 0.449523 0.044 Uiso 0.692(13) 1 calc R U P B 1
C47_1 C 0.3337(2) 0.6265(10) 0.4917(3) 0.0362(19) Uiso 0.692(13) 1 d D U P B 1
H47A_1 H 0.340057 0.571623 0.501571 0.043 Uiso 0.692(13) 1 calc R U P B 1
H47B_1 H 0.336552 0.663437 0.508476 0.043 Uiso 0.692(13) 1 calc R U P B 1
C48_1 C 0.3453(2) 0.6605(10) 0.4808(4) 0.039(2) Uiso 0.692(13) 1 d D U P B 1
H48A_1 H 0.360805 0.664550 0.498963 0.059 Uiso 0.692(13) 1 calc R U P B 1
H48B_1 H 0.343109 0.623601 0.464732 0.059 Uiso 0.692(13) 1 calc R U P B 1
H48C_1 H 0.339594 0.715687 0.471657 0.059 Uiso 0.692(13) 1 calc R U P B 1
C45A_1 C 0.2935(5) 0.676(2) 0.4577(9) 0.036(2) Uiso 0.308(13) 1 d D U P B 2
H45C_1 H 0.284434 0.704922 0.437054 0.043 Uiso 0.308(13) 1 calc R U P B 2
H45D_1 H 0.284089 0.634916 0.457267 0.043 Uiso 0.308(13) 1 calc R U P B 2
C46A_1 C 0.3103(4) 0.627(2) 0.4594(8) 0.036(2) Uiso 0.308(13) 1 d D U P B 2
H46C_1 H 0.311541 0.572425 0.468519 0.043 Uiso 0.308(13) 1 calc R U P B 2
H46D_1 H 0.304431 0.617845 0.437295 0.043 Uiso 0.308(13) 1 calc R U P B 2
C47A_1 C 0.3324(4) 0.6599(18) 0.4771(8) 0.037(2) Uiso 0.308(13) 1 d D U P B 2
H47C_1 H 0.337326 0.680179 0.497929 0.045 Uiso 0.308(13) 1 calc R U P B 2
H47D_1 H 0.331649 0.708543 0.465396 0.045 Uiso 0.308(13) 1 calc R U P B 2
C48A_1 C 0.3492(5) 0.603(2) 0.4831(8) 0.037(2) Uiso 0.308(13) 1 d D U P B 2
H48D_1 H 0.363069 0.632007 0.495080 0.056 Uiso 0.308(13) 1 calc R U P B 2
H48E_1 H 0.350643 0.555008 0.495509 0.056 Uiso 0.308(13) 1 calc R U P B 2
H48F_1 H 0.344941 0.583497 0.462834 0.056 Uiso 0.308(13) 1 calc R U P B 2
C49_1 C 0.35374(15) 0.9720(6) 0.5117(2) 0.0269(19) Uiso 1 1 d . . . . .
C50_1 C 0.36961(15) 0.9071(6) 0.5198(2) 0.029(2) Uiso 1 1 d . . . . .
C51_1 C 0.37823(16) 0.8517(6) 0.5455(2) 0.032(2) Uiso 1 1 d . . . . .
C52_1 C 0.39260(18) 0.7888(7) 0.5531(3) 0.042(3) Uiso 1 1 d . . . . .
H52_1 H 0.398205 0.753235 0.570648 0.050 Uiso 1 1 calc R U . . .
C53_1 C 0.3986(2) 0.7792(8) 0.5344(3) 0.048(3) Uiso 1 1 d . . . . .
H53_1 H 0.408167 0.735693 0.538913 0.058 Uiso 1 1 calc R U . . .
C54_1 C 0.39069(18) 0.8326(7) 0.5089(3) 0.042(3) Uiso 1 1 d . . . . .
H54_1 H 0.394911 0.825433 0.496200 0.051 Uiso 1 1 calc R U . . .
C55_1 C 0.37670(15) 0.8958(6) 0.5023(2) 0.029(2) Uiso 1 1 d . . . . .
C56_1 C 0.35708(15) 1.0567(6) 0.5141(2) 0.0263(19) Uiso 1 1 d . . . . .
C57_1 C 0.33656(14) 1.0992(6) 0.5003(2) 0.0251(19) Uiso 1 1 d . . . . .
C58_1 C 0.33552(15) 1.1834(6) 0.4975(2) 0.030(2) Uiso 1 1 d . . . . .
C59_1 C 0.35610(15) 1.2293(6) 0.5136(2) 0.0263(19) Uiso 1 1 d . . . . .
C60_1 C 0.37582(16) 1.1868(6) 0.5277(2) 0.033(2) Uiso 1 1 d . . . . .
H60_1 H 0.388805 1.217473 0.537634 0.040 Uiso 1 1 calc R U . . .
C61_1 C 0.37637(16) 1.1024(6) 0.5274(2) 0.030(2) Uiso 1 1 d . . . . .
H61_1 H 0.389478 1.074247 0.535852 0.035 Uiso 1 1 calc R U . . .
C62_1 C 0.31808(15) 1.2463(6) 0.4817(2) 0.0268(19) Uiso 1 1 d . . . . .
C63_1 C 0.29568(16) 1.2431(7) 0.4599(2) 0.034(2) Uiso 1 1 d . . . . .
H63_1 H 0.288508 1.191041 0.453936 0.041 Uiso 1 1 calc R U . . .
C64_1 C 0.28359(17) 1.3159(6) 0.4467(2) 0.034(2) Uiso 1 1 d . . . . .
H64_1 H 0.268229 1.313594 0.431715 0.041 Uiso 1 1 calc R U . . .
C65_1 C 0.29424(16) 1.3918(6) 0.4557(2) 0.032(2) Uiso 1 1 d . . . . .
H65_1 H 0.285904 1.441217 0.446973 0.038 Uiso 1 1 calc R U . . .
C66_1 C 0.31646(16) 1.3976(6) 0.4767(2) 0.032(2) Uiso 1 1 d . . . . .
H66_1 H 0.323440 1.449986 0.482172 0.038 Uiso 1 1 calc R U . . .
C67_1 C 0.32841(15) 1.3252(6) 0.4897(2) 0.0263(19) Uiso 1 1 d . . . . .
C68_1 C 0.35180(16) 1.3119(6) 0.5099(2) 0.033(2) Uiso 1 1 d . . . . .
Cl7_1 Cl 0.37605(13) 1.3313(5) 0.48430(15) 0.0427(10) Uani 0.771(13) 1 d D U P
C 1
Cl8_1 Cl 0.35705(10) 1.4258(3) 0.55895(12) 0.0468(11) Uani 0.771(13) 1 d D U P
C 1
C69_1 C 0.3669(3) 1.3811(11) 0.5222(4) 0.0448(15) Uani 0.771(13) 1 d D U P C 1
C70_1 C 0.3704(3) 1.4392(9) 0.5442(4) 0.0463(14) Uani 0.771(13) 1 d D U P C 1
C71_1 C 0.3841(3) 1.5075(9) 0.5541(4) 0.0469(16) Uani 0.771(13) 1 d D U P C 1
H71_1 H 0.386540 1.544585 0.569638 0.056 Uiso 0.771(13) 1 calc R U P C 1
C72_1 C 0.3944(3) 1.5211(9) 0.5404(3) 0.0465(16) Uani 0.771(13) 1 d D U P C 1
H72_1 H 0.403006 1.569082 0.545791 0.056 Uiso 0.771(13) 1 calc R U P C 1
C73_1 C 0.3917(3) 1.4657(9) 0.5200(3) 0.0450(15) Uani 0.771(13) 1 d D U P C 1
H73_1 H 0.398658 1.473143 0.511181 0.054 Uiso 0.771(13) 1 calc R U P C 1
C74_1 C 0.3786(3) 1.3972(11) 0.5117(4) 0.0444(14) Uani 0.771(13) 1 d D U P C 1
Cl7A_1 Cl 0.3732(5) 1.3234(18) 0.4778(5) 0.045(2) Uani 0.229(13) 1 d D U P C 2
Cl8A_1 Cl 0.3652(3) 1.4155(11) 0.5636(4) 0.049(2) Uani 0.229(13) 1 d D U P C 2
C69A_1 C 0.3702(9) 1.375(3) 0.5216(13) 0.0452(16) Uani 0.229(13) 1 d D U P C 2
C70A_1 C 0.3770(7) 1.430(3) 0.5463(9) 0.0461(16) Uani 0.229(13) 1 d D U P C 2
C71A_1 C 0.3947(7) 1.483(3) 0.5601(10) 0.0463(16) Uani 0.229(13) 1 d D U P C 2
H71A_1 H 0.399502 1.516214 0.577772 0.056 Uiso 0.229(13) 1 calc R U P C 2
C72A_1 C 0.4056(7) 1.485(3) 0.5468(9) 0.0458(17) Uani 0.229(13) 1 d D U P C 2
H72A_1 H 0.417650 1.520482 0.555843 0.055 Uiso 0.229(13) 1 calc R U P C 2
C73A_1 C 0.3987(7) 1.437(3) 0.5221(9) 0.0452(16) Uani 0.229(13) 1 d D U P C 2
H73A_1 H 0.406176 1.436632 0.513884 0.054 Uiso 0.229(13) 1 calc R U P C 2
C74A_1 C 0.3804(9) 1.389(4) 0.5084(13) 0.0447(15) Uani 0.229(13) 1 d D U P C 2
Cl1_2 Cl 0.31034(7) 1.3906(3) 0.25820(9) 0.0736(10) Uani 1 1 d . . . . .
Cl2_2 Cl 0.29122(6) 1.3065(2) 0.33390(8) 0.0584(8) Uani 1 1 d . . . . .
Cl7_2 Cl 0.48886(7) 1.3307(3) 0.38102(10) 0.0845(13) Uani 1 1 d . . . . .
Cl8_2 Cl 0.47939(7) 1.3776(3) 0.46893(12) 0.0899(14) Uani 1 1 d . . . . .
O1_2 O 0.37077(10) 0.7108(4) 0.33372(15) 0.0311(15) Uiso 1 1 d . . . . .
C1_2 C 0.37164(17) 1.2148(7) 0.3627(2) 0.036(2) Uiso 1 1 d . . . . .
H1_2 H 0.379203 1.163517 0.369149 0.043 Uiso 1 1 calc R U . . .
C2_2 C 0.38264(18) 1.2887(7) 0.3764(3) 0.040(2) Uiso 1 1 d . . . . .
H2_2 H 0.397891 1.287104 0.392880 0.048 Uiso 1 1 calc R U . . .
C3_2 C 0.37247(19) 1.3639(8) 0.3671(3) 0.045(3) Uiso 1 1 d . . . . .
H3_2 H 0.380822 1.413106 0.376480 0.054 Uiso 1 1 calc R U . . .
C4_2 C 0.35006(17) 1.3696(7) 0.3440(2) 0.038(2) Uiso 1 1 d . . . . .
H4_2 H 0.342961 1.421883 0.337770 0.046 Uiso 1 1 calc R U . . .
C5_2 C 0.33825(16) 1.2956(6) 0.3303(2) 0.034(2) Uiso 1 1 d . . . . .
C6_2 C 0.34929(16) 1.2176(6) 0.3393(2) 0.032(2) Uiso 1 1 d . . . . .
C7_2 C 0.33179(16) 1.1538(6) 0.3205(2) 0.031(2) Uiso 1 1 d . . . . .
C8_2 C 0.31099(16) 1.1997(6) 0.3027(2) 0.031(2) Uiso 1 1 d . . . . .
C9_2 C 0.31481(18) 1.2823(7) 0.3078(3) 0.039(2) Uiso 1 1 d . . . . .
C10_2 C 0.29898(18) 1.3501(7) 0.2941(3) 0.040(2) Uiso 1 1 d . . . . .
C11_2 C 0.28716(17) 1.3682(7) 0.3043(3) 0.039(2) Uiso 1 1 d . . . . .
C12_2 C 0.2733(2) 1.4360(8) 0.2941(3) 0.055(3) Uiso 1 1 d . . . . .
H12_2 H 0.266069 1.447308 0.302274 0.066 Uiso 1 1 calc R U . . .
C13_2 C 0.2709(2) 1.4864(10) 0.2711(4) 0.067(4) Uiso 1 1 d . . . . .
H13_2 H 0.260814 1.530913 0.262402 0.081 Uiso 1 1 calc R U . . .
C14_2 C 0.2822(2) 1.4745(9) 0.2605(3) 0.063(4) Uiso 1 1 d . . . . .
H14_2 H 0.280672 1.512527 0.245841 0.076 Uiso 1 1 calc R U . . .
C15_2 C 0.2961(2) 1.4062(9) 0.2712(3) 0.056(3) Uiso 1 1 d . . . . .
C16_2 C 0.29061(17) 1.1568(6) 0.2837(2) 0.034(2) Uiso 1 1 d . . . . .
H16_2 H 0.277457 1.186958 0.272938 0.041 Uiso 1 1 calc R U . . .
C17_2 C 0.29020(18) 1.0712(7) 0.2812(3) 0.040(2) Uiso 1 1 d . . . . .
H17_2 H 0.276827 1.042179 0.269358 0.049 Uiso 1 1 calc R U . . .
C18_2 C 0.30991(15) 1.0274(6) 0.2966(2) 0.030(2) Uiso 1 1 d . . . . .
C19_2 C 0.33069(15) 1.0705(6) 0.3153(2) 0.0269(19) Uiso 1 1 d . . . . .
C20_2 C 0.34705(15) 1.0067(6) 0.3251(2) 0.030(2) Uiso 1 1 d . . . . .
C21_2 C 0.36906(14) 1.0094(6) 0.3402(2) 0.0257(19) Uiso 1 1 d . . . . .
H21_2 H 0.376285 1.061397 0.346697 0.031 Uiso 1 1 calc R U . . .
C22_2 C 0.38092(14) 0.9366(5) 0.3459(2) 0.0238(18) Uiso 1 1 d . . . . .
C23_2 C 0.37053(15) 0.8593(6) 0.3368(2) 0.028(2) Uiso 1 1 d . . . . .
C24_2 C 0.34783(15) 0.8560(6) 0.3203(2) 0.0269(19) Uiso 1 1 d . . . . .
H24_2 H 0.340469 0.804223 0.313224 0.032 Uiso 1 1 calc R U . . .
C25_2 C 0.33654(16) 0.9285(6) 0.3145(2) 0.031(2) Uiso 1 1 d . . . . .
C26_2 C 0.31329(15) 0.9443(6) 0.2964(2) 0.028(2) Uiso 1 1 d . . . . .
Cl3_2 Cl 0.28855(7) 0.8980(3) 0.31946(11) 0.0637(10) Uani 0.763(5) 1 d D U P D
1
Cl4_2 Cl 0.30627(7) 0.8779(3) 0.23926(10) 0.0519(9) Uani 0.763(5) 1 d D U P D 1
C27_2 C 0.2963(2) 0.8780(9) 0.2781(3) 0.0596(12) Uiso 0.763(5) 1 d D U P D 1
C28_2 C 0.2846(3) 0.8526(12) 0.2868(4) 0.0622(12) Uiso 0.763(5) 1 d D U P D 1
C29_2 C 0.2688(3) 0.7889(12) 0.2702(4) 0.0608(14) Uiso 0.763(5) 1 d D U P D 1
H29_2 H 0.260593 0.771347 0.276341 0.073 Uiso 0.763(5) 1 calc R U P D 1
C30_2 C 0.2660(3) 0.7541(14) 0.2450(4) 0.0602(15) Uiso 0.763(5) 1 d D U P D 1
H30_2 H 0.256346 0.708618 0.234314 0.072 Uiso 0.763(5) 1 calc R U P D 1
C31_2 C 0.2766(3) 0.7826(11) 0.2346(4) 0.0596(14) Uiso 0.763(5) 1 d D U P D 1
H31_2 H 0.273201 0.758676 0.216009 0.071 Uiso 0.763(5) 1 calc R U P D 1
C32_2 C 0.2917(3) 0.8429(12) 0.2495(4) 0.0585(12) Uiso 0.763(5) 1 d D U P D 1
Cl3A_2 Cl 0.2986(2) 0.8259(9) 0.3258(3) 0.0623(17) Uani 0.237(5) 1 d D U P D 2
Cl4A_2 Cl 0.2947(2) 0.9208(9) 0.2277(3) 0.0604(17) Uani 0.237(5) 1 d D U P D 2
C27A_2 C 0.2963(2) 0.8780(9) 0.2781(3) 0.0596(12) Uiso 0.237(5) 1 d D U P D 2
C28A_2 C 0.2888(8) 0.819(3) 0.2869(7) 0.0621(13) Uiso 0.237(5) 1 d D U P D 2
C29A_2 C 0.2721(7) 0.760(3) 0.2671(8) 0.0610(15) Uiso 0.237(5) 1 d D U P D 2
H29A_2 H 0.266931 0.725684 0.275087 0.073 Uiso 0.237(5) 1 calc R U P D 2
C30A_2 C 0.2636(9) 0.755(4) 0.2361(10) 0.0601(15) Uiso 0.237(5) 1 d D U P D 2
H30A_2 H 0.251147 0.722119 0.221153 0.072 Uiso 0.237(5) 1 calc R U P D 2
C31A_2 C 0.2738(8) 0.798(3) 0.2277(9) 0.0596(14) Uiso 0.237(5) 1 d D U P D 2
H31A_2 H 0.269400 0.788482 0.207199 0.071 Uiso 0.237(5) 1 calc R U P D 2
C32A_2 C 0.2897(9) 0.855(3) 0.2462(8) 0.0592(12) Uiso 0.237(5) 1 d D U P D 2
C33_2 C 0.38223(15) 0.7838(6) 0.3438(2) 0.030(2) Uiso 1 1 d . . . . .
C34_2 C 0.40422(16) 0.7853(6) 0.3600(2) 0.031(2) Uiso 1 1 d . . . . .
C35_2 C 0.41512(15) 0.8630(6) 0.3683(2) 0.030(2) Uiso 1 1 d . . . . .
C36_2 C 0.40397(15) 0.9388(6) 0.3610(2) 0.0266(19) Uiso 1 1 d . . . . .
C37_2 C 0.41534(15) 1.0144(6) 0.3690(2) 0.029(2) Uiso 1 1 d . . . . .
H37_2 H 0.407867 1.065465 0.364037 0.035 Uiso 1 1 calc R U . . .
C38_2 C 0.43729(17) 1.0152(7) 0.3839(2) 0.036(2) Uiso 1 1 d . . . . .
C41_2 C 0.37387(19) 0.6614(7) 0.3580(3) 0.045(3) Uiso 1 1 d . . . . .
H41A_2 H 0.369703 0.692944 0.368957 0.054 Uiso 1 1 calc R U . E 1
H41B_2 H 0.389251 0.644869 0.373910 0.054 Uiso 1 1 calc R U . E 1
C42_2 C 0.3599(3) 0.5871(12) 0.3421(4) 0.049(3) Uiso 0.746(15) 1 d D U P F 1
H42A_2 H 0.361742 0.552215 0.358620 0.059 Uiso 0.746(15) 1 calc R U P F 1
H42B_2 H 0.365388 0.554789 0.333125 0.059 Uiso 0.746(15) 1 calc R U P F 1
C43_2 C 0.3360(3) 0.6010(11) 0.3160(4) 0.049(2) Uiso 0.746(15) 1 d D U P F 1
H43A_2 H 0.329413 0.547376 0.305067 0.059 Uiso 0.746(15) 1 calc R U P F 1
H43B_2 H 0.334174 0.639468 0.300332 0.059 Uiso 0.746(15) 1 calc R U P F 1
C44_2 C 0.3231(3) 0.6356(11) 0.3257(4) 0.051(3) Uiso 0.746(15) 1 d D U P F 1
H44A_2 H 0.307871 0.641829 0.306818 0.077 Uiso 0.746(15) 1 calc R U P F 1
H44B_2 H 0.324225 0.597354 0.340683 0.077 Uiso 0.746(15) 1 calc R U P F 1
H44C_2 H 0.329005 0.689799 0.335929 0.077 Uiso 0.746(15) 1 calc R U P F 1
C42A_2 C 0.3577(6) 0.590(3) 0.3492(12) 0.049(3) Uiso 0.254(15) 1 d D U P F 2
H42C_2 H 0.355730 0.553466 0.332990 0.059 Uiso 0.254(15) 1 calc R U P F 2
H42D_2 H 0.363340 0.556597 0.368228 0.059 Uiso 0.254(15) 1 calc R U P F 2
C43A_2 C 0.3364(6) 0.628(2) 0.3363(12) 0.049(3) Uiso 0.254(15) 1 d D U P F 2
H43C_2 H 0.331010 0.659832 0.316902 0.059 Uiso 0.254(15) 1 calc R U P F 2
H43D_2 H 0.339229 0.669203 0.352105 0.059 Uiso 0.254(15) 1 calc R U P F 2
C44A_2 C 0.3180(6) 0.571(3) 0.3278(11) 0.050(3) Uiso 0.254(15) 1 d D U P F 2
H44D_2 H 0.305237 0.604954 0.319765 0.075 Uiso 0.254(15) 1 calc R U P F 2
H44E_2 H 0.314429 0.531828 0.311467 0.075 Uiso 0.254(15) 1 calc R U P F 2
H44F_2 H 0.322689 0.541246 0.346849 0.075 Uiso 0.254(15) 1 calc R U P F 2
O2_2 O 0.4147(2) 0.7108(7) 0.3687(3) 0.0246(16) Uiso 0.66(2) 1 d D U P G 1
C45_2 C 0.4132(2) 0.6720(9) 0.3424(3) 0.0264(15) Uiso 0.66(2) 1 d D U P G 1
H45A_2 H 0.414479 0.715244 0.330777 0.032 Uiso 0.66(2) 1 calc R U P G 1
H45B_2 H 0.399065 0.643918 0.327212 0.032 Uiso 0.66(2) 1 calc R U P G 1
C46_2 C 0.4314(3) 0.6099(10) 0.3568(4) 0.0278(15) Uiso 0.66(2) 1 d D U P G 1
H46A_2 H 0.432282 0.576512 0.372820 0.033 Uiso 0.66(2) 1 calc R U P G 1
H46B_2 H 0.427903 0.571605 0.339888 0.033 Uiso 0.66(2) 1 calc R U P G 1
C47_2 C 0.4532(3) 0.6488(11) 0.3724(4) 0.0297(17) Uiso 0.66(2) 1 d D U P G 1
H47A_2 H 0.456675 0.688152 0.388974 0.036 Uiso 0.66(2) 1 calc R U P G 1
H47B_2 H 0.452612 0.680564 0.356279 0.036 Uiso 0.66(2) 1 calc R U P G 1
C48_2 C 0.4709(3) 0.5843(11) 0.3872(4) 0.032(2) Uiso 0.66(2) 1 d D U P G 1
H48A_2 H 0.484830 0.611779 0.397073 0.048 Uiso 0.66(2) 1 calc R U P G 1
H48B_2 H 0.471767 0.553494 0.403442 0.048 Uiso 0.66(2) 1 calc R U P G 1
H48C_2 H 0.467706 0.545911 0.370765 0.048 Uiso 0.66(2) 1 calc R U P G 1
O2A_2 O 0.4183(4) 0.7210(13) 0.3678(5) 0.0245(17) Uiso 0.34(2) 1 d D U P G 2
C45A_2 C 0.4083(4) 0.6595(15) 0.3412(6) 0.0263(16) Uiso 0.34(2) 1 d D U P G 2
H45C_2 H 0.404384 0.686880 0.321893 0.032 Uiso 0.34(2) 1 calc R U P G 2
H45D_2 H 0.395042 0.635149 0.336025 0.032 Uiso 0.34(2) 1 calc R U P G 2
C46A_2 C 0.4250(5) 0.5928(16) 0.3524(7) 0.0279(16) Uiso 0.34(2) 1 d D U P G 2
H46C_2 H 0.425152 0.554853 0.366776 0.033 Uiso 0.34(2) 1 calc R U P G 2
H46D_2 H 0.420631 0.560058 0.333761 0.033 Uiso 0.34(2) 1 calc R U P G 2
C47A_2 C 0.4475(4) 0.6247(19) 0.3694(7) 0.0296(17) Uiso 0.34(2) 1 d D U P G 2
H47C_2 H 0.452044 0.657690 0.388047 0.036 Uiso 0.34(2) 1 calc R U P G 2
H47D_2 H 0.447619 0.661772 0.355033 0.036 Uiso 0.34(2) 1 calc R U P G 2
C48A_2 C 0.4638(5) 0.555(2) 0.3805(7) 0.031(2) Uiso 0.34(2) 1 d D U P G 2
H48D_2 H 0.478231 0.578489 0.391512 0.046 Uiso 0.34(2) 1 calc R U P G 2
H48E_2 H 0.463985 0.518607 0.395147 0.046 Uiso 0.34(2) 1 calc R U P G 2
H48F_2 H 0.459560 0.522689 0.362138 0.046 Uiso 0.34(2) 1 calc R U P G 2
Cl5_2 Cl 0.48298(6) 0.8612(2) 0.46405(8) 0.0454(7) Uani 0.792(3) 1 d D U P H 1
Cl6_2 Cl 0.49256(6) 0.9447(3) 0.37774(9) 0.0511(9) Uani 0.792(3) 1 d D U P H 1
C39_2 C 0.44838(19) 0.9411(8) 0.3907(3) 0.0344(13) Uiso 0.792(3) 1 d D U P H 1
C40_2 C 0.4381(2) 0.8670(9) 0.3834(3) 0.0331(16) Uiso 0.792(3) 1 d D U P H 1
H40_2 H 0.445929 0.817100 0.388063 0.040 Uiso 0.792(3) 1 calc R U P H 1
C49_2 C 0.4709(2) 0.9588(8) 0.4077(3) 0.0368(10) Uiso 0.792(3) 1 d D U P H 1
C50_2 C 0.4882(2) 0.8932(8) 0.4211(3) 0.0383(11) Uani 0.792(3) 1 d D U P H 1
C51_2 C 0.4941(2) 0.8427(9) 0.4467(3) 0.0418(11) Uani 0.792(3) 1 d D U P H 1
C52_2 C 0.5094(2) 0.7813(9) 0.4573(3) 0.0428(12) Uani 0.792(3) 1 d D U P H 1
H52_2 H 0.513224 0.746142 0.474166 0.051 Uiso 0.792(3) 1 calc R U P H 1
C53_2 C 0.5189(2) 0.7700(9) 0.4440(3) 0.0446(14) Uani 0.792(3) 1 d D U P H 1
H53_2 H 0.529375 0.727171 0.451806 0.054 Uiso 0.792(3) 1 calc R U P H 1
C54_2 C 0.5138(2) 0.8190(9) 0.4198(3) 0.0453(16) Uani 0.792(3) 1 d D U P H 1
H54_2 H 0.520630 0.810921 0.410683 0.054 Uiso 0.792(3) 1 calc R U P H 1
C55_2 C 0.4985(2) 0.8813(9) 0.4086(3) 0.0431(13) Uani 0.792(3) 1 d D U P H 1
C56_2 C 0.4738(2) 1.0425(8) 0.4101(3) 0.0355(12) Uiso 0.792(3) 1 d D U P H 1
C60_2 C 0.4929(2) 1.1708(8) 0.4273(3) 0.0338(17) Uiso 0.792(3) 1 d D U P H 1
H60_2 H 0.505836 1.202347 0.438196 0.041 Uiso 0.792(3) 1 calc R U P H 1
C61_2 C 0.4938(2) 1.0880(8) 0.4260(3) 0.0348(14) Uiso 0.792(3) 1 d D U P H 1
H61_2 H 0.507068 1.060357 0.435275 0.042 Uiso 0.792(3) 1 calc R U P H 1
Cl5A_2 Cl 0.4951(2) 0.9148(8) 0.4929(3) 0.0417(16) Uani 0.208(3) 1 d D U P H 2
Cl6A_2 Cl 0.4772(2) 0.8152(8) 0.3838(3) 0.0442(18) Uani 0.208(3) 1 d D U P H 2
C39A_2 C 0.4479(5) 0.921(2) 0.3968(10) 0.0353(14) Uiso 0.208(3) 1 d D U P H 2
C40A_2 C 0.4358(7) 0.852(3) 0.3880(11) 0.0341(17) Uiso 0.208(3) 1 d D U P H 2
H40A_2 H 0.442050 0.798241 0.395716 0.041 Uiso 0.208(3) 1 calc R U P H 2
C49A_2 C 0.4711(5) 0.9296(16) 0.4214(9) 0.0387(10) Uiso 0.208(3) 1 d D U P H 2
C50A_2 C 0.4876(7) 0.861(2) 0.4399(6) 0.0398(12) Uani 0.208(3) 1 d D U P H 2
C51A_2 C 0.4964(8) 0.843(2) 0.4715(7) 0.0423(13) Uani 0.208(3) 1 d D U P H 2
C52A_2 C 0.5098(7) 0.774(2) 0.4857(8) 0.0425(15) Uani 0.208(3) 1 d D U P H 2
H52A_2 H 0.519188 0.769666 0.508206 0.051 Uiso 0.208(3) 1 calc R U P H 2
C53A_2 C 0.5098(8) 0.713(2) 0.4685(8) 0.0433(17) Uani 0.208(3) 1 d D U P H 2
H53A_2 H 0.514601 0.658893 0.476985 0.052 Uiso 0.208(3) 1 calc R U P H 2
C54A_2 C 0.5028(8) 0.731(2) 0.4390(8) 0.0433(15) Uani 0.208(3) 1 d D U P H 2
H54A_2 H 0.506815 0.698332 0.429004 0.052 Uiso 0.208(3) 1 calc R U P H 2
C55A_2 C 0.4896(8) 0.801(2) 0.4240(6) 0.0422(12) Uani 0.208(3) 1 d D U P H 2
C56A_2 C 0.4749(5) 1.0129(18) 0.4238(10) 0.0361(13) Uiso 0.208(3) 1 d D U P H 2
C60A_2 C 0.4949(7) 1.139(2) 0.4425(11) 0.0346(17) Uiso 0.208(3) 1 d D U P H 2
H60A_2 H 0.508007 1.165251 0.459550 0.041 Uiso 0.208(3) 1 calc R U P H 2
C61A_2 C 0.4951(6) 1.056(2) 0.4439(10) 0.0352(15) Uiso 0.208(3) 1 d D U P H 2
H61A_2 H 0.508423 1.027009 0.457868 0.042 Uiso 0.208(3) 1 calc R U P H 2
C57_2 C 0.45295(17) 1.0819(7) 0.3950(3) 0.038(2) Uiso 1 1 d . . . . .
C58_2 C 0.4523(2) 1.1655(8) 0.3935(3) 0.049(3) Uiso 1 1 d . . . . .
C59_2 C 0.47283(19) 1.2123(7) 0.4125(3) 0.044(3) Uiso 1 1 d . . . . .
C62_2 C 0.4356(2) 1.2291(8) 0.3781(3) 0.048(3) Uiso 1 1 d . . . . .
C63_2 C 0.4130(2) 1.2272(8) 0.3534(3) 0.049(3) Uiso 1 1 d . . . . .
H63_2 H 0.405780 1.175623 0.344878 0.059 Uiso 1 1 calc R U . . .
C64_2 C 0.4012(2) 1.3021(8) 0.3413(3) 0.054(3) Uiso 1 1 d . . . . .
H64_2 H 0.385872 1.300619 0.325047 0.065 Uiso 1 1 calc R U . . .
C65_2 C 0.4119(2) 1.3789(8) 0.3532(3) 0.052(3) Uiso 1 1 d . . . . .
H65_2 H 0.403913 1.429161 0.344786 0.062 Uiso 1 1 calc R U . . .
C66_2 C 0.4348(2) 1.3809(9) 0.3781(3) 0.056(3) Uiso 1 1 d . . . . .
H66_2 H 0.442333 1.432083 0.386673 0.068 Uiso 1 1 calc R U . . .
C67_2 C 0.4456(2) 1.3073(8) 0.3892(3) 0.052(3) Uiso 1 1 d . . . . .
C68_2 C 0.46922(19) 1.2937(7) 0.4112(3) 0.046(3) Uiso 1 1 d . . . . .
C69_2 C 0.48601(18) 1.3591(7) 0.4265(3) 0.043(3) Uiso 1 1 d . . . . .
C70_2 C 0.4917(2) 1.4013(8) 0.4528(3) 0.052(3) Uiso 1 1 d . . . . .
C71_2 C 0.5079(2) 1.4630(8) 0.4674(3) 0.057(3) Uiso 1 1 d . . . . .
H71_2 H 0.512009 1.491342 0.485793 0.068 Uiso 1 1 calc R U . . .
C72_2 C 0.5176(2) 1.4811(8) 0.4546(3) 0.053(3) Uiso 1 1 d . . . . .
H72_2 H 0.528179 1.523883 0.464063 0.064 Uiso 1 1 calc R U . . .
C73_2 C 0.5127(2) 1.4402(8) 0.4287(3) 0.056(3) Uiso 1 1 d . . . . .
H73_2 H 0.519915 1.452324 0.420525 0.068 Uiso 1 1 calc R U . . .
C74_2 C 0.4965(2) 1.3799(8) 0.4148(3) 0.056(3) Uiso 1 1 d . . . . .
Cl7_3 Cl 0.54523(7) 0.1931(3) 0.33347(10) 0.0866(14) Uani 1 1 d . . . . .
Cl8_3 Cl 0.53689(8) 0.1464(3) 0.42219(11) 0.0910(15) Uani 1 1 d . . . . .
O1_3 O 0.42357(11) 0.8074(4) 0.28179(16) 0.0325(15) Uiso 1 1 d . . . . .
O2_3 O 0.46909(11) 0.8070(4) 0.31691(16) 0.0360(16) Uiso 1 1 d . . . . .
C1_3 C 0.42345(17) 0.2998(7) 0.3051(3) 0.038(2) Uiso 1 1 d . . . . .
H1_3 H 0.430788 0.351526 0.312816 0.046 Uiso 1 1 calc R U . . .
C2_3 C 0.43520(19) 0.2268(7) 0.3190(3) 0.044(3) Uiso 1 1 d . . . . .
H2_3 H 0.450478 0.228203 0.335325 0.052 Uiso 1 1 calc R U . . .
C3_3 C 0.4241(2) 0.1516(8) 0.3085(3) 0.051(3) Uiso 1 1 d . . . . .
H3_3 H 0.431960 0.101316 0.317753 0.061 Uiso 1 1 calc R U . . .
C4_3 C 0.40174(18) 0.1491(7) 0.2845(3) 0.044(3) Uiso 1 1 d . . . . .
H4_3 H 0.394379 0.097322 0.277652 0.053 Uiso 1 1 calc R U . . .
C5_3 C 0.39039(17) 0.2211(6) 0.2708(2) 0.035(2) Uiso 1 1 d . . . . .
C6_3 C 0.40152(16) 0.2989(6) 0.2805(2) 0.031(2) Uiso 1 1 d . . . . .
C7_3 C 0.38485(16) 0.3615(6) 0.2614(2) 0.031(2) Uiso 1 1 d . . . . .
C8_3 C 0.36317(16) 0.3184(6) 0.2415(2) 0.032(2) Uiso 1 1 d . . . . .
C9_3 C 0.36707(17) 0.2345(7) 0.2466(2) 0.036(2) Uiso 1 1 d . . . . .
Cl1_3 Cl 0.36282(12) 0.1407(4) 0.19419(16) 0.0657(14) Uani 0.537(6) 1 d D U P I
1
Cl2_3 Cl 0.34504(12) 0.1993(4) 0.27378(18) 0.0533(12) Uani 0.537(6) 1 d D U P I
1
C10_3 C 0.3506(2) 0.1687(9) 0.2322(3) 0.0581(13) Uiso 0.537(6) 1 d D U P I 1
C11_3 C 0.3420(2) 0.1428(9) 0.2456(3) 0.0570(12) Uiso 0.537(6) 1 d D U P I 1
C12_3 C 0.3265(5) 0.0775(18) 0.2297(6) 0.0574(15) Uiso 0.537(6) 1 d D U P I 1
H12_3 H 0.318268 0.063982 0.236159 0.069 Uiso 0.537(6) 1 calc R U P I 1
C13_3 C 0.3230(4) 0.0337(15) 0.2053(5) 0.0584(15) Uiso 0.537(6) 1 d D U P I 1
H13_3 H 0.312973 -0.010934 0.195986 0.070 Uiso 0.537(6) 1 calc R U P I 1
C14_3 C 0.3338(4) 0.0530(14) 0.1941(5) 0.0596(15) Uiso 0.537(6) 1 d D U P I 1
H14_3 H 0.332007 0.021544 0.177890 0.071 Uiso 0.537(6) 1 calc R U P I 1
C15_3 C 0.3476(4) 0.1224(14) 0.2082(5) 0.0611(13) Uiso 0.537(6) 1 d D U P I 1
Cl1A_3 Cl 0.34838(14) 0.1723(5) 0.18186(18) 0.0646(14) Uani 0.463(6) 1 d D U P
I 2
Cl2A_3 Cl 0.35289(14) 0.1839(5) 0.28402(19) 0.0505(13) Uani 0.463(6) 1 d D U P
I 2
C10A_3 C 0.3506(2) 0.1687(9) 0.2322(3) 0.0581(13) Uiso 0.463(6) 1 d D U P I 2
C11A_3 C 0.3420(2) 0.1428(9) 0.2456(3) 0.0570(12) Uiso 0.463(6) 1 d D U P I 2
C12A_3 C 0.3272(6) 0.079(2) 0.2360(7) 0.0575(15) Uiso 0.463(6) 1 d D U P I 2
H12A_3 H 0.323553 0.061885 0.248760 0.069 Uiso 0.463(6) 1 calc R U P I 2
C13A_3 C 0.3182(4) 0.0430(17) 0.2075(6) 0.0584(15) Uiso 0.463(6) 1 d D U P I 2
H13A_3 H 0.307631 0.000513 0.199392 0.070 Uiso 0.463(6) 1 calc R U P I 2
C14A_3 C 0.3245(5) 0.0685(16) 0.1904(6) 0.0595(15) Uiso 0.463(6) 1 d D U P I 2
H14A_3 H 0.318641 0.043526 0.170618 0.071 Uiso 0.463(6) 1 calc R U P I 2
C15A_3 C 0.3398(4) 0.1317(16) 0.2028(5) 0.0607(14) Uiso 0.463(6) 1 d D U P I 2
C16_3 C 0.34384(19) 0.3618(7) 0.2221(3) 0.044(3) Uiso 1 1 d . . . . .
H16_3 H 0.330512 0.332489 0.210331 0.053 Uiso 1 1 calc R U . . .
C17_3 C 0.34369(19) 0.4444(7) 0.2197(3) 0.043(3) Uiso 1 1 d . . . . .
H17_3 H 0.330323 0.473534 0.206712 0.052 Uiso 1 1 calc R U . . .
C18_3 C 0.36382(16) 0.4891(6) 0.2368(2) 0.031(2) Uiso 1 1 d . . . . .
C19_3 C 0.38433(15) 0.4467(6) 0.2566(2) 0.029(2) Uiso 1 1 d . . . . .
C20_3 C 0.40121(15) 0.5104(6) 0.2684(2) 0.0260(19) Uiso 1 1 d . . . . .
C21_3 C 0.42300(15) 0.5078(6) 0.2850(2) 0.027(2) Uiso 1 1 d . . . . .
H21_3 H 0.430220 0.455778 0.291436 0.033 Uiso 1 1 calc R U . . .
C22_3 C 0.43521(15) 0.5826(6) 0.2928(2) 0.0269(19) Uiso 1 1 d . . . . .
C23_3 C 0.42376(15) 0.6596(6) 0.2824(2) 0.027(2) Uiso 1 1 d . . . . .
C24_3 C 0.40091(15) 0.6609(6) 0.2635(2) 0.028(2) Uiso 1 1 d . . . . .
H24_3 H 0.393221 0.711921 0.256044 0.033 Uiso 1 1 calc R U . . .
C25_3 C 0.39009(15) 0.5874(6) 0.2563(2) 0.029(2) Uiso 1 1 d . . . . .
C26_3 C 0.36683(15) 0.5723(6) 0.2361(2) 0.027(2) Uiso 1 1 d . . . . .
Cl3_3 Cl 0.34340(11) 0.5740(3) 0.16490(13) 0.0513(8) Uani 0.580(7) 1 d D U P J
1
Cl4_3 Cl 0.35717(10) 0.6961(4) 0.26849(13) 0.0482(8) Uani 0.580(7) 1 d D U P J
1
C27_3 C 0.3505(2) 0.6380(8) 0.2167(3) 0.0500(8) Uiso 0.580(7) 1 d D U P J 1
C28_3 C 0.3451(3) 0.7012(11) 0.2282(4) 0.0497(8) Uiso 0.580(7) 1 d D U P J 1
C29_3 C 0.3310(3) 0.7665(12) 0.2103(4) 0.0501(9) Uiso 0.580(7) 1 d D U P J 1
H29_3 H 0.327617 0.806428 0.219405 0.060 Uiso 0.580(7) 1 calc R U P J 1
C30_3 C 0.3222(3) 0.7707(12) 0.1796(4) 0.0502(9) Uiso 0.580(7) 1 d D U P J 1
H30_3 H 0.313693 0.817608 0.167321 0.060 Uiso 0.580(7) 1 calc R U P J 1
C31_3 C 0.3253(3) 0.7086(12) 0.1655(4) 0.0502(9) Uiso 0.580(7) 1 d D U P J 1
H31_3 H 0.316639 0.705273 0.143031 0.060 Uiso 0.580(7) 1 calc R U P J 1
C32_3 C 0.3415(2) 0.6505(8) 0.1854(3) 0.0504(8) Uiso 0.580(7) 1 d D U P J 1
Cl3A_3 Cl 0.35384(14) 0.5954(5) 0.17190(18) 0.0468(8) Uani 0.420(7) 1 d D U P J
2
Cl4A_3 Cl 0.35061(14) 0.6730(5) 0.26530(18) 0.0470(9) Uani 0.420(7) 1 d D U P J
2
C27A_3 C 0.3505(2) 0.6380(8) 0.2167(3) 0.0500(8) Uiso 0.420(7) 1 d D U P J 2
C28A_3 C 0.3409(4) 0.6848(16) 0.2262(5) 0.0505(8) Uiso 0.420(7) 1 d D U P J 2
C29A_3 C 0.3247(4) 0.7424(17) 0.2064(5) 0.0501(9) Uiso 0.420(7) 1 d D U P J 2
H29A_3 H 0.318058 0.771904 0.213226 0.060 Uiso 0.420(7) 1 calc R U P J 2
C30A_3 C 0.3187(4) 0.7555(16) 0.1775(5) 0.0502(9) Uiso 0.420(7) 1 d D U P J 2
H30A_3 H 0.306990 0.792400 0.163408 0.060 Uiso 0.420(7) 1 calc R U P J 2
C31A_3 C 0.3288(5) 0.7176(16) 0.1673(6) 0.0502(9) Uiso 0.420(7) 1 d D U P J 2
H31A_3 H 0.327088 0.736103 0.149288 0.060 Uiso 0.420(7) 1 calc R U P J 2
C32A_3 C 0.3415(2) 0.6505(8) 0.1854(3) 0.0504(8) Uiso 0.420(7) 1 d D U P J 2
C33_3 C 0.43546(15) 0.7356(6) 0.2912(2) 0.028(2) Uiso 1 1 d . . . . .
C34_3 C 0.45757(15) 0.7351(6) 0.3087(2) 0.028(2) Uiso 1 1 d . . . . .
C35_3 C 0.46958(16) 0.6593(6) 0.3191(2) 0.032(2) Uiso 1 1 d . . . . .
C36_3 C 0.45805(15) 0.5808(6) 0.3102(2) 0.028(2) Uiso 1 1 d . . . . .
C37_3 C 0.47031(17) 0.5077(7) 0.3197(2) 0.037(2) Uiso 1 1 d . . . . .
H37_3 H 0.463053 0.455868 0.313937 0.045 Uiso 1 1 calc R U . . .
C38_3 C 0.49192(18) 0.5081(7) 0.3365(3) 0.039(2) Uiso 1 1 d . . . . .
C41_3 C 0.42891(18) 0.8590(7) 0.3075(3) 0.040(2) Uiso 1 1 d . . . . .
H41A_3 H 0.442474 0.889815 0.316934 0.048 Uiso 1 1 calc R U . . .
H41B_3 H 0.431118 0.824148 0.324319 0.048 Uiso 1 1 calc R U . . .
C42_3 C 0.41068(19) 0.9187(7) 0.2948(3) 0.046(3) Uiso 1 1 d . . . . .
H42A_3 H 0.408502 0.951655 0.277625 0.055 Uiso 1 1 calc R U . . .
H42B_3 H 0.415026 0.957620 0.311983 0.055 Uiso 1 1 calc R U . . .
C43_3 C 0.3886(2) 0.8784(8) 0.2814(3) 0.052(3) Uiso 1 1 d . . . . .
H43A_3 H 0.383509 0.843472 0.262876 0.063 Uiso 1 1 calc R U . . .
H43B_3 H 0.390954 0.841614 0.297888 0.063 Uiso 1 1 calc R U . . .
C44_3 C 0.3711(2) 0.9406(9) 0.2714(3) 0.062(3) Uiso 1 1 d . . . . .
H44A_3 H 0.357790 0.911159 0.263262 0.093 Uiso 1 1 calc R U . . .
H44B_3 H 0.375862 0.974577 0.289695 0.093 Uiso 1 1 calc R U . . .
H44C_3 H 0.368408 0.976438 0.254642 0.093 Uiso 1 1 calc R U . . .
C45_3 C 0.46453(18) 0.8521(7) 0.2903(3) 0.043(3) Uiso 1 1 d . . . . .
H45A_3 H 0.450165 0.879128 0.277881 0.052 Uiso 1 1 calc R U . . .
H45B_3 H 0.464533 0.813864 0.276081 0.052 Uiso 1 1 calc R U . . .
C46_3 C 0.48225(16) 0.9170(7) 0.3040(2) 0.036(2) Uiso 1 1 d . . . . .
H46A_3 H 0.478384 0.954732 0.286721 0.044 Uiso 1 1 calc R U . . .
H46B_3 H 0.483100 0.950490 0.319937 0.044 Uiso 1 1 calc R U . . .
C47_3 C 0.50370(18) 0.8799(7) 0.3190(3) 0.043(3) Uiso 1 1 d . . . . .
H47A_3 H 0.502796 0.845612 0.303171 0.052 Uiso 1 1 calc R U . . .
H47B_3 H 0.507683 0.842852 0.336528 0.052 Uiso 1 1 calc R U . . .
C48_3 C 0.52160(19) 0.9459(7) 0.3324(3) 0.045(3) Uiso 1 1 d . . . . .
H48A_3 H 0.535456 0.918408 0.342149 0.068 Uiso 1 1 calc R U . . .
H48B_3 H 0.517897 0.982032 0.315145 0.068 Uiso 1 1 calc R U . . .
H48C_3 H 0.522784 0.979271 0.348506 0.068 Uiso 1 1 calc R U . . .
Cl5_3 Cl 0.55051(6) 0.5891(2) 0.44264(9) 0.0482(9) Uani 0.766(4) 1 d D U P K 1
Cl6_3 Cl 0.53415(6) 0.6892(2) 0.33475(9) 0.0520(9) Uani 0.766(4) 1 d D U P K 1
C39_3 C 0.5031(2) 0.5911(9) 0.3487(3) 0.0400(16) Uani 0.766(4) 1 d D U P K 1
C40_3 C 0.4920(3) 0.6630(9) 0.3394(4) 0.0392(19) Uani 0.766(4) 1 d D U P K 1
H40_3 H 0.499346 0.714823 0.346390 0.047 Uiso 0.766(4) 1 calc R U P K 1
C49_3 C 0.5262(2) 0.5763(8) 0.3708(4) 0.0414(13) Uani 0.766(4) 1 d D U P K 1
C50_3 C 0.5418(2) 0.6460(9) 0.3885(4) 0.0443(12) Uani 0.766(4) 1 d D U P K 1
C51_3 C 0.5457(2) 0.7050(9) 0.3738(4) 0.0458(12) Uani 0.766(4) 1 d D U P K 1
C52_3 C 0.5577(2) 0.7761(9) 0.3891(4) 0.0461(15) Uani 0.766(4) 1 d D U P K 1
H52_3 H 0.559305 0.816348 0.377964 0.055 Uiso 0.766(4) 1 calc R U P K 1
C53_3 C 0.5673(2) 0.7880(9) 0.4205(4) 0.0467(15) Uani 0.766(4) 1 d D U P K 1
H53_3 H 0.575422 0.837248 0.430859 0.056 Uiso 0.766(4) 1 calc R U P K 1
C54_3 C 0.5655(2) 0.7304(9) 0.4374(4) 0.0466(16) Uani 0.766(4) 1 d D U P K 1
H54_3 H 0.572617 0.738018 0.459331 0.056 Uiso 0.766(4) 1 calc R U P K 1
C55_3 C 0.5527(2) 0.6598(9) 0.4208(4) 0.0455(13) Uani 0.766(4) 1 d D U P K 1
C56_3 C 0.5301(2) 0.4931(9) 0.3734(4) 0.0406(15) Uani 0.766(4) 1 d D U P K 1
C60_3 C 0.5508(2) 0.3665(9) 0.3921(4) 0.0408(18) Uani 0.766(4) 1 d D U P K 1
H60_3 H 0.564201 0.338137 0.406496 0.049 Uiso 0.766(4) 1 calc R U P K 1
C61_3 C 0.5503(2) 0.4486(8) 0.3923(4) 0.0411(16) Uani 0.766(4) 1 d D U P K 1
H61_3 H 0.563507 0.478620 0.405267 0.049 Uiso 0.766(4) 1 calc R U P K 1
Cl5A_3 Cl 0.53987(19) 0.6420(7) 0.4167(3) 0.0466(15) Uani 0.234(4) 1 d D U P K
2
Cl6A_3 Cl 0.5501(2) 0.5634(8) 0.3308(3) 0.054(2) Uani 0.234(4) 1 d D U P K 2
C39A_3 C 0.5037(5) 0.573(2) 0.3410(11) 0.0403(17) Uani 0.234(4) 1 d D U P K 2
C40A_3 C 0.4942(8) 0.648(2) 0.3349(13) 0.040(2) Uani 0.234(4) 1 d D U P K 2
H40A_3 H 0.502717 0.696791 0.340253 0.048 Uiso 0.234(4) 1 calc R U P K 2
C49A_3 C 0.5259(4) 0.5510(16) 0.3565(10) 0.0412(15) Uani 0.234(4) 1 d D U P K 2
C50A_3 C 0.5435(6) 0.613(2) 0.3710(8) 0.0442(13) Uani 0.234(4) 1 d D U P K 2
C51A_3 C 0.5557(6) 0.626(2) 0.3608(9) 0.0473(15) Uani 0.234(4) 1 d D U P K 2
C52A_3 C 0.5702(6) 0.691(2) 0.3719(9) 0.047(2) Uani 0.234(4) 1 d D U P K 2
H52A_3 H 0.576533 0.703224 0.362315 0.056 Uiso 0.234(4) 1 calc R U P K 2
C53A_3 C 0.5754(6) 0.738(2) 0.3971(9) 0.0463(15) Uani 0.234(4) 1 d D U P K 2
H53A_3 H 0.586196 0.779539 0.405791 0.056 Uiso 0.234(4) 1 calc R U P K 2
C54A_3 C 0.5654(6) 0.726(2) 0.4100(9) 0.0459(13) Uani 0.234(4) 1 d D U P K 2
H54A_3 H 0.568948 0.758729 0.427175 0.055 Uiso 0.234(4) 1 calc R U P K 2
C55A_3 C 0.5495(7) 0.663(2) 0.3965(9) 0.0452(13) Uani 0.234(4) 1 d D U P K 2
C56A_3 C 0.5289(5) 0.4673(18) 0.3616(12) 0.0411(16) Uani 0.234(4) 1 d D U P K 2
C60A_3 C 0.5489(7) 0.3388(19) 0.3774(12) 0.041(2) Uani 0.234(4) 1 d D U P K 2
H60A_3 H 0.560342 0.303041 0.383397 0.049 Uiso 0.234(4) 1 calc R U P K 2
C61A_3 C 0.5485(6) 0.4208(19) 0.3760(11) 0.0407(17) Uani 0.234(4) 1 d D U P K 2
H61A_3 H 0.561564 0.449747 0.384693 0.049 Uiso 0.234(4) 1 calc R U P K 2
C57_3 C 0.50890(18) 0.4463(7) 0.3509(3) 0.039(2) Uiso 1 1 d . . . . .
C58_3 C 0.50941(19) 0.3611(8) 0.3487(3) 0.047(3) Uiso 1 1 d . . . . .
C59_3 C 0.52998(18) 0.3174(7) 0.3689(3) 0.043(3) Uiso 1 1 d . . . . .
C62_3 C 0.49276(19) 0.2970(7) 0.3299(3) 0.045(3) Uiso 1 1 d . . . . .
C63_3 C 0.4704(2) 0.2971(8) 0.3042(3) 0.050(3) Uiso 1 1 d . . . . .
H63_3 H 0.462893 0.348242 0.295805 0.060 Uiso 1 1 calc R U . . .
C64_3 C 0.4594(2) 0.2236(8) 0.2911(3) 0.054(3) Uiso 1 1 d . . . . .
H64_3 H 0.444271 0.224859 0.273824 0.065 Uiso 1 1 calc R U . . .
C65_3 C 0.4700(2) 0.1466(9) 0.3028(3) 0.061(3) Uiso 1 1 d . . . . .
H65_3 H 0.462141 0.096210 0.294128 0.073 Uiso 1 1 calc R U . . .
C66_3 C 0.4926(2) 0.1458(8) 0.3275(3) 0.048(3) Uiso 1 1 d . . . . .
H66_3 H 0.500124 0.094482 0.335261 0.058 Uiso 1 1 calc R U . . .
C67_3 C 0.50377(19) 0.2198(7) 0.3404(3) 0.044(3) Uiso 1 1 d . . . . .
C68_3 C 0.52691(19) 0.2347(7) 0.3654(3) 0.044(3) Uiso 1 1 d . . . . .
C69_3 C 0.54315(17) 0.1662(6) 0.3799(2) 0.035(2) Uiso 1 1 d . . . . .
C70_3 C 0.54877(19) 0.1211(7) 0.4056(3) 0.044(3) Uiso 1 1 d . . . . .
C71_3 C 0.5638(2) 0.0572(8) 0.4184(3) 0.053(3) Uiso 1 1 d . . . . .
H71_3 H 0.567504 0.027574 0.436263 0.064 Uiso 1 1 calc R U . . .
C72_3 C 0.57336(19) 0.0364(7) 0.4059(3) 0.044(3) Uiso 1 1 d . . . . .
H72_3 H 0.583727 -0.007089 0.415012 0.053 Uiso 1 1 calc R U . . .
C73_3 C 0.56780(19) 0.0798(7) 0.3793(3) 0.046(3) Uiso 1 1 d . . . . .
H73_3 H 0.574025 0.065253 0.369800 0.055 Uiso 1 1 calc R U . . .
C74_3 C 0.5531(2) 0.1439(8) 0.3673(3) 0.048(3) Uiso 1 1 d . . . . .
Cl3_4 Cl 0.43089(6) 1.5494(2) 0.42342(8) 0.0636(9) Uani 1 1 d . . . . .
Cl4_4 Cl 0.42744(5) 1.63320(18) 0.51617(8) 0.0527(8) Uani 1 1 d . . . . .
Cl7_4 Cl 0.23537(5) 1.19024(19) 0.39568(8) 0.0545(7) Uani 1 1 d . . . . .
Cl8_4 Cl 0.25309(6) 1.0915(2) 0.31904(8) 0.0690(10) Uani 1 1 d . . . . .
O1_4 O 0.35759(11) 1.7741(4) 0.42003(16) 0.0329(15) Uiso 1 1 d . . . . .
O2_4 O 0.31295(12) 1.7771(4) 0.38850(17) 0.0385(16) Uiso 1 1 d . . . . .
C1_4 C 0.35455(16) 1.2608(7) 0.4051(2) 0.035(2) Uiso 1 1 d . . . . .
H1_4 H 0.347127 1.312446 0.397833 0.042 Uiso 1 1 calc R U . . .
C2_4 C 0.34310(17) 1.1865(7) 0.3928(2) 0.037(2) Uiso 1 1 d . . . . .
H2_4 H 0.327767 1.187734 0.377027 0.045 Uiso 1 1 calc R U . . .
C3_4 C 0.35388(19) 1.1100(7) 0.4034(3) 0.044(3) Uiso 1 1 d . . . . .
H3_4 H 0.345823 1.059846 0.395035 0.053 Uiso 1 1 calc R U . . .
C4_4 C 0.37660(18) 1.1073(7) 0.4264(3) 0.042(3) Uiso 1 1 d . . . . .
H4_4 H 0.383976 1.055558 0.433274 0.051 Uiso 1 1 calc R U . . .
C5_4 C 0.38819(17) 1.1812(7) 0.4391(2) 0.035(2) Uiso 1 1 d . . . . .
C6_4 C 0.37741(16) 1.2584(6) 0.4286(2) 0.034(2) Uiso 1 1 d . . . . .
C7_4 C 0.39456(16) 1.3229(6) 0.4444(2) 0.032(2) Uiso 1 1 d . . . . .
C8_4 C 0.41536(16) 1.2792(6) 0.4614(2) 0.032(2) Uiso 1 1 d . . . . .
C9_4 C 0.41156(17) 1.1957(7) 0.4593(2) 0.037(2) Uiso 1 1 d D . . . .
Cl1_4 Cl 0.42103(11) 1.0950(3) 0.51387(13) 0.0552(11) Uani 0.775(11) 1 d D U P
L 1
Cl2_4 Cl 0.43400(12) 1.1707(4) 0.43114(18) 0.0468(13) Uani 0.775(11) 1 d D U P
L 1
C10_4 C 0.4282(3) 1.1286(11) 0.4729(5) 0.0482(15) Uani 0.775(11) 1 d D U P L 1
C11_4 C 0.4401(3) 1.1148(10) 0.4625(4) 0.0485(15) Uani 0.775(11) 1 d D U P L 1
C12_4 C 0.4567(3) 1.0558(10) 0.4766(4) 0.0489(16) Uani 0.775(11) 1 d D U P L 1
H12_4 H 0.464284 1.048089 0.468743 0.059 Uiso 0.775(11) 1 calc R U P L 1
C13_4 C 0.4619(3) 1.0104(10) 0.5011(4) 0.0496(16) Uani 0.775(11) 1 d D U P L 1
H13_4 H 0.472723 0.968783 0.509755 0.059 Uiso 0.775(11) 1 calc R U P L 1
C14_4 C 0.4518(3) 1.0227(10) 0.5141(4) 0.0498(16) Uani 0.775(11) 1 d D U P L 1
H14_4 H 0.455983 0.992376 0.532196 0.060 Uiso 0.775(11) 1 calc R U P L 1
C15_4 C 0.4351(3) 1.0819(9) 0.4994(4) 0.0495(15) Uani 0.775(11) 1 d D U P L 1
Cl1A_4 Cl 0.4114(3) 1.0868(11) 0.5051(5) 0.054(2) Uani 0.225(11) 1 d D U P L 2
Cl2A_4 Cl 0.4298(4) 1.1594(17) 0.4303(6) 0.047(2) Uani 0.225(11) 1 d D U P L 2
C10A_4 C 0.4281(8) 1.128(3) 0.4767(12) 0.0487(16) Uani 0.225(11) 1 d D U P L 2
C11A_4 C 0.4367(10) 1.104(3) 0.4623(13) 0.0482(15) Uani 0.225(11) 1 d D U P L 2
C12A_4 C 0.4474(9) 1.028(2) 0.4697(11) 0.0488(16) Uani 0.225(11) 1 d D U P L 2
H12A_4 H 0.453884 1.013438 0.460646 0.059 Uiso 0.225(11) 1 calc R U P L 2
C13A_4 C 0.4483(9) 0.976(2) 0.4895(12) 0.0495(17) Uani 0.225(11) 1 d D U P L 2
H13A_4 H 0.456049 0.925353 0.494811 0.059 Uiso 0.225(11) 1 calc R U P L 2
C14A_4 C 0.4385(9) 0.992(2) 0.5029(12) 0.0498(16) Uani 0.225(11) 1 d D U P L 2
H14A_4 H 0.439245 0.954298 0.516924 0.060 Uiso 0.225(11) 1 calc R U P L 2
C15A_4 C 0.4274(9) 1.068(2) 0.4941(12) 0.0500(15) Uani 0.225(11) 1 d D U P L 2
C16_4 C 0.43497(16) 1.3208(6) 0.4763(2) 0.030(2) Uiso 1 1 d . . . . .
H16_4 H 0.448056 1.290086 0.487287 0.036 Uiso 1 1 calc R U . . .
C17_4 C 0.43548(16) 1.4055(6) 0.4751(2) 0.030(2) Uiso 1 1 d . . . . .
H17_4 H 0.448581 1.433921 0.483766 0.036 Uiso 1 1 calc R U . . .
C18_4 C 0.41557(15) 1.4506(6) 0.4605(2) 0.030(2) Uiso 1 1 d . . . . .
C19_4 C 0.39509(16) 1.4086(6) 0.4451(2) 0.032(2) Uiso 1 1 d . . . . .
C20_4 C 0.37926(14) 1.4746(6) 0.4345(2) 0.0254(19) Uiso 1 1 d . . . . .
C21_4 C 0.35706(15) 1.4738(6) 0.4208(2) 0.030(2) Uiso 1 1 d . . . . .
H21_4 H 0.349768 1.422743 0.416658 0.036 Uiso 1 1 calc R U . . .
C22_4 C 0.34595(15) 1.5502(6) 0.4133(2) 0.0263(19) Uiso 1 1 d . . . . .
C23_4 C 0.35727(15) 1.6258(6) 0.4205(2) 0.029(2) Uiso 1 1 d . . . . .
C24_4 C 0.37948(15) 1.6251(6) 0.4345(2) 0.030(2) Uiso 1 1 d . . . . .
H24_4 H 0.386949 1.675834 0.438778 0.036 Uiso 1 1 calc R U . . .
C25_4 C 0.39003(14) 1.5513(6) 0.4418(2) 0.0249(19) Uiso 1 1 d . . . . .
C26_4 C 0.41314(15) 1.5348(6) 0.4586(2) 0.0270(19) Uiso 1 1 d . . . . .
C27_4 C 0.42941(15) 1.5988(6) 0.4695(2) 0.030(2) Uiso 1 1 d . . . . .
C28_4 C 0.43873(17) 1.6129(7) 0.4548(3) 0.038(2) Uiso 1 1 d . . . . .
C29_4 C 0.4533(2) 1.6752(8) 0.4648(3) 0.054(3) Uiso 1 1 d . . . . .
H29_4 H 0.459118 1.684162 0.454281 0.064 Uiso 1 1 calc R U . . .
C30_4 C 0.4597(2) 1.7250(9) 0.4898(3) 0.056(3) Uiso 1 1 d . . . . .
H30_4 H 0.469853 1.768311 0.496360 0.068 Uiso 1 1 calc R U . . .
C31_4 C 0.4518(2) 1.7134(8) 0.5056(3) 0.050(3) Uiso 1 1 d . . . . .
H31_4 H 0.456467 1.747312 0.523237 0.061 Uiso 1 1 calc R U . . .
C32_4 C 0.43676(17) 1.6510(7) 0.4953(2) 0.036(2) Uiso 1 1 d . . . . .
C33_4 C 0.34579(15) 1.7029(6) 0.4118(2) 0.0265(19) Uiso 1 1 d . . . . .
C34_4 C 0.32439(15) 1.7040(6) 0.3982(2) 0.029(2) Uiso 1 1 d . . . . .
C35_4 C 0.31245(15) 1.6295(6) 0.3917(2) 0.028(2) Uiso 1 1 d . . . . .
C36_4 C 0.32319(15) 1.5511(6) 0.3996(2) 0.0269(19) Uiso 1 1 d . . . . .
C37_4 C 0.31193(15) 1.4781(6) 0.3946(2) 0.0271(19) Uiso 1 1 d . . . . .
H37_4 H 0.318942 1.425976 0.399340 0.032 Uiso 1 1 calc R U . . .
C38_4 C 0.29084(15) 1.4808(6) 0.3830(2) 0.029(2) Uiso 1 1 d . . . . .
C39_4 C 0.27953(16) 1.5584(6) 0.3729(2) 0.033(2) Uiso 1 1 d . . . . .
C40_4 C 0.29023(16) 1.6313(6) 0.3774(2) 0.034(2) Uiso 1 1 d . . . . .
H40_4 H 0.282684 1.682586 0.370863 0.041 Uiso 1 1 calc R U . . .
C41_4 C 0.3541(3) 1.8240(13) 0.3961(4) 0.037(2) Uiso 0.711(14) 1 d D U P M 1
H41A_4 H 0.340361 1.854996 0.385208 0.045 Uiso 0.711(14) 1 calc R U P M 1
H41B_4 H 0.352773 1.788444 0.380126 0.045 Uiso 0.711(14) 1 calc R U P M 1
C42_4 C 0.3726(2) 1.8851(11) 0.4098(4) 0.0371(18) Uiso 0.711(14) 1 d D U P M 1
H42A_4 H 0.368463 1.925120 0.393002 0.044 Uiso 0.711(14) 1 calc R U P M 1
H42B_4 H 0.374637 1.916651 0.427082 0.044 Uiso 0.711(14) 1 calc R U P M 1
C43_4 C 0.3937(2) 1.8470(9) 0.4227(4) 0.0376(19) Uiso 0.711(14) 1 d D U P M 1
H43A_4 H 0.398130 1.808118 0.439893 0.045 Uiso 0.711(14) 1 calc R U P M 1
H43B_4 H 0.391671 1.814235 0.405564 0.045 Uiso 0.711(14) 1 calc R U P M 1
C44_4 C 0.4116(2) 1.9073(9) 0.4353(4) 0.039(2) Uiso 0.711(14) 1 d D U P M 1
H44A_4 H 0.424817 1.877340 0.443199 0.058 Uiso 0.711(14) 1 calc R U P M 1
H44B_4 H 0.407603 1.945230 0.418245 0.058 Uiso 0.711(14) 1 calc R U P M 1
H44C_4 H 0.414074 1.939102 0.452636 0.058 Uiso 0.711(14) 1 calc R U P M 1
C41A_4 C 0.3520(6) 1.815(3) 0.3898(10) 0.037(2) Uiso 0.289(14) 1 d D U P M 2
H41C_4 H 0.354687 1.775778 0.378534 0.044 Uiso 0.289(14) 1 calc R U P M 2
H41D_4 H 0.336801 1.833562 0.375029 0.044 Uiso 0.289(14) 1 calc R U P M 2
C42A_4 C 0.3676(4) 1.887(2) 0.4037(10) 0.0372(19) Uiso 0.289(14) 1 d D U P M 2
H42C_4 H 0.367751 1.909062 0.386888 0.045 Uiso 0.289(14) 1 calc R U P M 2
H42D_4 H 0.361642 1.931200 0.408765 0.045 Uiso 0.289(14) 1 calc R U P M 2
C43A_4 C 0.3904(5) 1.873(2) 0.4325(7) 0.0375(19) Uiso 0.289(14) 1 d D U P M 2
H43C_4 H 0.390600 1.836653 0.447242 0.045 Uiso 0.289(14) 1 calc R U P M 2
H43D_4 H 0.396880 1.926909 0.443304 0.045 Uiso 0.289(14) 1 calc R U P M 2
C44A_4 C 0.4042(5) 1.835(2) 0.4260(8) 0.038(2) Uiso 0.289(14) 1 d D U P M 2
H44D_4 H 0.418923 1.827690 0.446016 0.057 Uiso 0.289(14) 1 calc R U P M 2
H44E_4 H 0.398163 1.780883 0.415785 0.057 Uiso 0.289(14) 1 calc R U P M 2
H44F_4 H 0.404452 1.871271 0.411841 0.057 Uiso 0.289(14) 1 calc R U P M 2
C45_4 C 0.31695(17) 1.8265(7) 0.4137(2) 0.037(2) Uiso 1 1 d . . . . .
H45A_4 H 0.332325 1.843900 0.428576 0.045 Uiso 1 1 calc R U . . .
H45B_4 H 0.313869 1.793676 0.425797 0.045 Uiso 1 1 calc R U . . .
C46_4 C 0.30263(19) 1.9009(8) 0.3995(3) 0.049(3) Uiso 1 1 d . . . . .
H46A_4 H 0.307528 1.935996 0.390267 0.059 Uiso 1 1 calc R U . . .
H46B_4 H 0.305091 1.932948 0.417025 0.059 Uiso 1 1 calc R U . . .
C47_4 C 0.2786(2) 1.8885(9) 0.3744(3) 0.059(3) Uiso 1 1 d . . . . .
H47A_4 H 0.271811 1.941245 0.362836 0.071 Uiso 1 1 calc R U . . .
H47B_4 H 0.275816 1.846544 0.358885 0.071 Uiso 1 1 calc R U . . .
C48_4 C 0.2688(3) 1.8604(11) 0.3889(4) 0.078(4) Uiso 1 1 d . . . . .
H48A_4 H 0.253198 1.852702 0.372101 0.117 Uiso 1 1 calc R U . . .
H48B_4 H 0.275429 1.807742 0.400023 0.117 Uiso 1 1 calc R U . . .
H48C_4 H 0.271429 1.902317 0.403968 0.117 Uiso 1 1 calc R U . . .
C49_4 C 0.25748(18) 1.5434(7) 0.3588(3) 0.043(3) Uiso 1 1 d . . . . .
Cl5_4 Cl 0.23661(10) 1.6454(4) 0.30278(15) 0.0516(8) Uani 0.509(4) 1 d . U P N
1
Cl6_4 Cl 0.24509(9) 1.5509(3) 0.40484(14) 0.0481(8) Uani 0.509(4) 1 d . U P N 1
C50_4 C 0.2405(3) 1.6081(8) 0.3538(4) 0.0499(9) Uani 0.509(4) 1 d G U P N 1
C51_4 C 0.2314(3) 1.6616(9) 0.3281(4) 0.0503(8) Uani 0.509(4) 1 d G U P N 1
C52_4 C 0.2179(3) 1.7257(9) 0.3231(3) 0.0503(9) Uani 0.509(4) 1 d G U P N 1
H52_4 H 0.211760 1.762213 0.305637 0.060 Uiso 0.509(4) 1 calc R U P N 1
C53_4 C 0.2135(2) 1.7363(8) 0.3438(4) 0.0502(9) Uani 0.509(4) 1 d G U P N 1
H53_4 H 0.204278 1.780053 0.340353 0.060 Uiso 0.509(4) 1 calc R U P N 1
C54_4 C 0.2225(3) 1.6828(9) 0.3694(3) 0.0498(9) Uani 0.509(4) 1 d G U P N 1
H54_4 H 0.219492 1.690022 0.383477 0.060 Uiso 0.509(4) 1 calc R U P N 1
C55_4 C 0.2360(3) 1.6187(9) 0.3744(3) 0.0495(9) Uani 0.509(4) 1 d G U P N 1
Cl5A_4 Cl 0.25030(10) 1.6272(4) 0.29926(15) 0.0497(9) Uani 0.491(4) 1 d . U P N
2
Cl6A_4 Cl 0.23428(10) 1.5943(4) 0.38111(15) 0.0491(8) Uani 0.491(4) 1 d . U P N
2
C50A_4 C 0.2412(3) 1.6176(9) 0.3393(4) 0.0503(9) Uani 0.491(4) 1 d G U P N 2
C51A_4 C 0.2372(3) 1.6561(10) 0.3132(4) 0.0504(9) Uani 0.491(4) 1 d G U P N 2
C52A_4 C 0.2221(3) 1.7199(10) 0.2976(3) 0.0505(9) Uani 0.491(4) 1 d G U P N 2
H52A_4 H 0.219337 1.746152 0.279774 0.061 Uiso 0.491(4) 1 calc R U P N 2
C53A_4 C 0.2110(2) 1.7452(9) 0.3081(4) 0.0503(9) Uani 0.491(4) 1 d G U P N 2
H53A_4 H 0.200656 1.788753 0.297439 0.060 Uiso 0.491(4) 1 calc R U P N 2
C54A_4 C 0.2150(3) 1.7067(10) 0.3342(4) 0.0502(9) Uani 0.491(4) 1 d G U P N 2
H54A_4 H 0.207391 1.724003 0.341353 0.060 Uiso 0.491(4) 1 calc R U P N 2
C55A_4 C 0.2301(3) 1.6429(9) 0.3498(3) 0.0499(8) Uani 0.491(4) 1 d G U P N 2
C56_4 C 0.25409(18) 1.4597(7) 0.3586(3) 0.040(2) Uiso 1 1 d . . . . .
C57_4 C 0.27507(16) 1.4174(6) 0.3744(2) 0.032(2) Uiso 1 1 d . . . . .
C58_4 C 0.27520(16) 1.3327(6) 0.3786(2) 0.031(2) Uiso 1 1 d . . . . .
C59_4 C 0.25477(17) 1.2894(7) 0.3632(3) 0.038(2) Uiso 1 1 d . . . . .
C60_4 C 0.23482(19) 1.3315(7) 0.3471(3) 0.046(3) Uiso 1 1 d . . . . .
H60_4 H 0.221812 1.301776 0.338074 0.055 Uiso 1 1 calc R U . . .
C61_4 C 0.2347(2) 1.4156(9) 0.3450(3) 0.059(3) Uiso 1 1 d . . . . .
H61_4 H 0.221450 1.445039 0.334249 0.071 Uiso 1 1 calc R U . . .
C62_4 C 0.29234(15) 1.2696(6) 0.3952(2) 0.028(2) Uiso 1 1 d . . . . .
C63_4 C 0.31497(15) 1.2730(6) 0.4177(2) 0.028(2) Uiso 1 1 d . . . . .
H63_4 H 0.322221 1.324945 0.423629 0.034 Uiso 1 1 calc R U . . .
C64_4 C 0.32694(16) 1.1992(6) 0.4316(2) 0.030(2) Uiso 1 1 d . . . . .
H64_4 H 0.342314 1.201015 0.446398 0.036 Uiso 1 1 calc R U . . .
C65_4 C 0.31628(16) 1.1243(6) 0.4238(2) 0.034(2) Uiso 1 1 d . . . . .
H65_4 H 0.324522 1.075103 0.433628 0.041 Uiso 1 1 calc R U . . .
C66_4 C 0.29385(17) 1.1189(7) 0.4019(2) 0.038(2) Uiso 1 1 d . . . . .
H66_4 H 0.286732 1.066791 0.396410 0.045 Uiso 1 1 calc R U . . .
C67_4 C 0.28224(16) 1.1912(6) 0.3884(2) 0.031(2) Uiso 1 1 d . . . . .
C68_4 C 0.25886(16) 1.2044(6) 0.3681(2) 0.034(2) Uiso 1 1 d . . . . .
C69_4 C 0.24300(18) 1.1369(7) 0.3563(3) 0.043(3) Uiso 1 1 d . . . . .
C70_4 C 0.2403(2) 1.0786(8) 0.3347(3) 0.049(3) Uiso 1 1 d . . . . .
C71_4 C 0.2264(2) 1.0088(9) 0.3259(3) 0.063(4) Uiso 1 1 d . . . . .
H71_4 H 0.224460 0.968757 0.311493 0.076 Uiso 1 1 calc R U . . .
C72_4 C 0.2162(3) 0.9997(10) 0.3379(4) 0.073(4) Uiso 1 1 d . . . . .
H72_4 H 0.206694 0.953853 0.330879 0.087 Uiso 1 1 calc R U . . .
C73_4 C 0.2188(2) 1.0536(9) 0.3602(3) 0.062(3) Uiso 1 1 d . . . . .
H73_4 H 0.211867 1.044152 0.369079 0.074 Uiso 1 1 calc R U . . .
C74_4 C 0.2321(2) 1.1220(8) 0.3685(3) 0.048(3) Uiso 1 1 d . . . . .
Cl3_5 Cl 0.39722(6) -0.0903(2) 0.10918(8) 0.0645(9) Uani 1 1 d . . . . .
Cl4_5 Cl 0.41074(5) -0.1944(2) 0.21453(7) 0.0600(8) Uani 1 1 d . . . . .
O1_5 O 0.47709(11) -0.3144(4) 0.23223(15) 0.0319(15) Uiso 1 1 d . . . . .
C1_5 C 0.47554(18) 0.1926(7) 0.2486(3) 0.042(3) Uiso 1 1 d . . . . .
H1_5 H 0.482971 0.141059 0.256354 0.050 Uiso 1 1 calc R U . . .
C2_5 C 0.4869(2) 0.2664(7) 0.2626(3) 0.048(3) Uiso 1 1 d . . . . .
H2_5 H 0.502138 0.265475 0.279108 0.057 Uiso 1 1 calc R U . . .
C3_5 C 0.4758(2) 0.3416(8) 0.2523(3) 0.050(3) Uiso 1 1 d . . . . .
H3_5 H 0.483568 0.391672 0.262166 0.060 Uiso 1 1 calc R U . . .
C4_5 C 0.4534(2) 0.3447(8) 0.2276(3) 0.049(3) Uiso 1 1 d . . . . .
H4_5 H 0.445837 0.396032 0.220673 0.059 Uiso 1 1 calc R U . . .
C5_5 C 0.44270(17) 0.2717(7) 0.2139(2) 0.036(2) Uiso 1 1 d . . . . .
C6_5 C 0.45317(17) 0.1941(7) 0.2232(2) 0.035(2) Uiso 1 1 d . . . . .
C7_5 C 0.43670(16) 0.1299(6) 0.2032(2) 0.031(2) Uiso 1 1 d . . . . .
C8_5 C 0.41582(15) 0.1740(6) 0.1832(2) 0.030(2) Uiso 1 1 d . . . . .
C9_5 C 0.41954(16) 0.2576(6) 0.1887(2) 0.031(2) Uiso 1 1 d . . . . .
Cl1_5 Cl 0.40040(11) 0.3226(3) 0.12275(12) 0.0493(11) Uani 0.595(7) 1 d D U P O
1
Cl2_5 Cl 0.40660(11) 0.3157(4) 0.22742(14) 0.0438(10) Uani 0.595(7) 1 d D U P O
1
C10_5 C 0.40337(19) 0.3245(7) 0.1740(3) 0.0436(10) Uani 0.595(7) 1 d D U P O 1
C11_5 C 0.39517(19) 0.3522(7) 0.1882(3) 0.0434(9) Uani 0.595(7) 1 d D U P O 1
C12_5 C 0.3808(4) 0.4178(14) 0.1788(5) 0.0443(13) Uani 0.595(7) 1 d D U P O 1
H12_5 H 0.377003 0.435797 0.191253 0.053 Uiso 0.595(7) 1 calc R U P O 1
C13_5 C 0.3725(5) 0.4546(16) 0.1504(5) 0.0452(14) Uani 0.595(7) 1 d D U P O 1
H13_5 H 0.362281 0.498495 0.142225 0.054 Uiso 0.595(7) 1 calc R U P O 1
C14_5 C 0.3791(4) 0.4274(12) 0.1339(5) 0.0456(14) Uani 0.595(7) 1 d D U P O 1
H14_5 H 0.373683 0.453968 0.114579 0.055 Uiso 0.595(7) 1 calc R U P O 1
C15_5 C 0.3932(4) 0.3628(14) 0.1448(4) 0.0453(12) Uani 0.595(7) 1 d D U P O 1
Cl1A_5 Cl 0.41209(15) 0.3482(5) 0.1331(2) 0.0486(13) Uani 0.405(7) 1 d D U P O
2
Cl2A_5 Cl 0.40025(15) 0.2941(5) 0.2186(2) 0.0404(12) Uani 0.405(7) 1 d D U P O
2
C10A_5 C 0.40337(19) 0.3245(7) 0.1740(3) 0.0436(10) Uani 0.405(7) 1 d D U P O 2
C11A_5 C 0.39517(19) 0.3522(7) 0.1882(3) 0.0434(9) Uani 0.405(7) 1 d D U P O 2
C12A_5 C 0.3789(6) 0.413(2) 0.1729(7) 0.0442(13) Uani 0.405(7) 1 d D U P O 2
H12A_5 H 0.371410 0.426904 0.180457 0.053 Uiso 0.405(7) 1 calc R U P O 2
C13A_5 C 0.3741(7) 0.453(2) 0.1467(8) 0.0450(14) Uani 0.405(7) 1 d D U P O 2
H13A_5 H 0.363621 0.496204 0.137051 0.054 Uiso 0.405(7) 1 calc R U P O 2
C14A_5 C 0.3839(5) 0.4324(18) 0.1342(7) 0.0452(14) Uani 0.405(7) 1 d D U P O 2
H14A_5 H 0.381239 0.463124 0.117233 0.054 Uiso 0.405(7) 1 calc R U P O 2
C15A_5 C 0.3977(5) 0.365(2) 0.1472(6) 0.0454(12) Uani 0.405(7) 1 d D U P O 2
C16_5 C 0.39605(17) 0.1298(7) 0.1627(2) 0.036(2) Uiso 1 1 d . . . . .
H16_5 H 0.382646 0.158613 0.150759 0.043 Uiso 1 1 calc R U . . .
C17_5 C 0.39633(18) 0.0462(7) 0.1604(3) 0.041(2) Uiso 1 1 d . . . . .
H17_5 H 0.383088 0.016684 0.146391 0.049 Uiso 1 1 calc R U . . .
C18_5 C 0.41599(16) 0.0030(6) 0.1783(2) 0.032(2) Uiso 1 1 d . . . . .
C19_5 C 0.43726(16) 0.0467(6) 0.1998(2) 0.031(2) Uiso 1 1 d . . . . .
C20_5 C 0.45401(14) -0.0168(5) 0.2134(2) 0.0235(18) Uiso 1 1 d . . . . .
C21_5 C 0.47615(14) -0.0146(6) 0.2315(2) 0.0247(19) Uiso 1 1 d . . . . .
H21_5 H 0.483496 0.037199 0.238227 0.030 Uiso 1 1 calc R U . . .
C22_5 C 0.48803(13) -0.0890(5) 0.2400(2) 0.0215(18) Uiso 1 1 d . . . . .
C23_5 C 0.47684(15) -0.1670(6) 0.2307(2) 0.028(2) Uiso 1 1 d . . . . .
C24_5 C 0.45437(15) -0.1681(6) 0.2112(2) 0.029(2) Uiso 1 1 d . . . . .
H24_5 H 0.446889 -0.219608 0.204111 0.035 Uiso 1 1 calc R U . . .
C25_5 C 0.44290(15) -0.0953(6) 0.2020(2) 0.0264(19) Uiso 1 1 d . . . . .
C26_5 C 0.41990(16) -0.0807(6) 0.1800(2) 0.031(2) Uiso 1 1 d . . . . .
C27_5 C 0.40345(16) -0.1489(6) 0.1605(2) 0.033(2) Uiso 1 1 d . . . . .
C28_5 C 0.39362(18) -0.1604(7) 0.1286(3) 0.043(3) Uiso 1 1 d . . . . .
C29_5 C 0.3806(2) -0.2288(8) 0.1126(3) 0.049(3) Uiso 1 1 d . . . . .
H29_5 H 0.373611 -0.235853 0.090684 0.059 Uiso 1 1 calc R U . . .
C30_5 C 0.3776(2) -0.2860(8) 0.1277(3) 0.052(3) Uiso 1 1 d . . . . .
H30_5 H 0.369240 -0.334226 0.116553 0.062 Uiso 1 1 calc R U . . .
C31_5 C 0.3862(2) -0.2757(9) 0.1585(3) 0.058(3) Uiso 1 1 d . . . . .
H31_5 H 0.383165 -0.314315 0.168374 0.070 Uiso 1 1 calc R U . . .
C32_5 C 0.39988(19) -0.2067(7) 0.1757(3) 0.044(3) Uiso 1 1 d . . . . .
C33_5 C 0.48907(15) -0.2423(6) 0.2414(2) 0.0269(19) Uiso 1 1 d . . . . .
C34_5 C 0.48213(18) -0.3634(7) 0.2587(3) 0.043(3) Uiso 1 1 d . . . . .
H34A_5 H 0.483409 -0.326844 0.274458 0.052 Uiso 1 1 calc R U . . .
H34B_5 H 0.496005 -0.393219 0.269493 0.052 Uiso 1 1 calc R U . . .
C35_5 C 0.46382(18) -0.4244(7) 0.2451(3) 0.042(3) Uiso 1 1 d . . . . .
H35A_5 H 0.462079 -0.456747 0.228180 0.050 Uiso 1 1 calc R U . . .
H35B_5 H 0.467847 -0.463639 0.262039 0.050 Uiso 1 1 calc R U . . .
C36_5 C 0.44250(17) -0.3857(7) 0.2315(3) 0.038(2) Uiso 1 1 d . . . . .
H36A_5 H 0.438157 -0.347875 0.214038 0.046 Uiso 1 1 calc R U . . .
H36B_5 H 0.444257 -0.352048 0.248194 0.046 Uiso 1 1 calc R U . . .
C37_5 C 0.42473(18) -0.4481(7) 0.2190(3) 0.045(3) Uiso 1 1 d . . . . .
H37A_5 H 0.411256 -0.418998 0.210456 0.067 Uiso 1 1 calc R U . . .
H37B_5 H 0.422619 -0.480801 0.202064 0.067 Uiso 1 1 calc R U . . .
H37C_5 H 0.428725 -0.484977 0.236249 0.067 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
Cl1_1 C15_1 1.749(11) . ?
Cl2_1 C11_1 1.702(11) . ?
Cl3_1 C28_1 1.744(12) . ?
Cl4_1 C32_1 1.743(11) . ?
Cl5_1 C51_1 1.745(10) . ?
Cl6_1 C55_1 1.717(10) . ?
O2_1 C34_1 1.381(12) . ?
O2_1 C45_1 1.502(17) . ?
O2_1 C45A_1 1.37(3) . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.386(14) . ?
C1_1 C6_1 1.403(13) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.386(15) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.416(14) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.374(14) . ?
C5_1 C6_1 1.391(13) . ?
C5_1 C9_1 1.472(13) . ?
C6_1 C7_1 1.472(13) . ?
C7_1 C8_1 1.467(13) . ?
C7_1 C19_1 1.374(14) . ?
C8_1 C9_1 1.382(14) . ?
C8_1 C16_1 1.432(13) . ?
C9_1 C10_1 1.472(14) . ?
C10_1 C11_1 1.401(14) . ?
C10_1 C15_1 1.413(15) . ?
C11_1 C12_1 1.382(16) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.369(18) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.363(17) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.389(16) . ?
C16_1 H16_1 0.9500 . ?
C16_1 C17_1 1.373(14) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.426(13) . ?
C18_1 C19_1 1.450(13) . ?
C18_1 C26_1 1.380(14) . ?
C19_1 C20_1 1.473(14) . ?
C20_1 C21_1 1.375(14) . ?
C20_1 C25_1 1.426(14) . ?
C21_1 H21_1 0.9500 . ?
C21_1 C22_1 1.427(14) . ?
C22_1 C23_1 1.417(14) . ?
C22_1 C36_1 1.446(13) . ?
C23_1 C24_1 1.434(14) . ?
C23_1 C33_1 1.433(14) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.363(14) . ?
C25_1 C26_1 1.476(14) . ?
C26_1 C27_1 1.476(14) . ?
C27_1 C28_1 1.429(15) . ?
C27_1 C32_1 1.380(15) . ?
C28_1 C29_1 1.349(17) . ?
C29_1 H29_1 0.9500 . ?
C29_1 C30_1 1.379(19) . ?
C30_1 H30_1 0.9500 . ?
C30_1 C31_1 1.368(18) . ?
C31_1 H31_1 0.9500 . ?
C31_1 C32_1 1.375(17) . ?
C33_1 C34_1 1.367(14) . ?
C33_1 O1_1 1.347(17) . ?
C33_1 O1A_1 1.44(3) . ?
C34_1 C35_1 1.427(14) . ?
C35_1 C36_1 1.431(13) . ?
C35_1 C40_1 1.427(13) . ?
C36_1 C37_1 1.409(13) . ?
C37_1 H37_1 0.9500 . ?
C37_1 C38_1 1.353(13) . ?
C38_1 C39_1 1.435(13) . ?
C38_1 C57_1 1.492(13) . ?
C39_1 C40_1 1.364(13) . ?
C39_1 C49_1 1.446(13) . ?
C40_1 H40_1 0.9500 . ?
O1_1 C41_1 1.406(15) . ?
C41_1 H41A_1 0.9900 . ?
C41_1 H41B_1 0.9900 . ?
C41_1 C42_1 1.520(18) . ?
C42_1 H42A_1 0.9900 . ?
C42_1 H42B_1 0.9900 . ?
C42_1 C43_1 1.442(19) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C43_1 C44_1 1.50(2) . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
O1A_1 C41A_1 1.40(2) . ?
C41A_1 H41C_1 0.9900 . ?
C41A_1 H41D_1 0.9900 . ?
C41A_1 C42A_1 1.50(2) . ?
C42A_1 H42C_1 0.9900 . ?
C42A_1 H42D_1 0.9900 . ?
C42A_1 C43A_1 1.43(2) . ?
C43A_1 H43C_1 0.9900 . ?
C43A_1 H43D_1 0.9900 . ?
C43A_1 C44A_1 1.51(2) . ?
C44A_1 H44D_1 0.9800 . ?
C44A_1 H44E_1 0.9800 . ?
C44A_1 H44F_1 0.9800 . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C45_1 C46_1 1.495(17) . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C46_1 C47_1 1.470(17) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C47_1 C48_1 1.486(18) . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C45A_1 H45C_1 0.9900 . ?
C45A_1 H45D_1 0.9900 . ?
C45A_1 C46A_1 1.50(2) . ?
C46A_1 H46C_1 0.9900 . ?
C46A_1 H46D_1 0.9900 . ?
C46A_1 C47A_1 1.47(2) . ?
C47A_1 H47C_1 0.9900 . ?
C47A_1 H47D_1 0.9900 . ?
C47A_1 C48A_1 1.49(2) . ?
C48A_1 H48D_1 0.9800 . ?
C48A_1 H48E_1 0.9800 . ?
C48A_1 H48F_1 0.9800 . ?
C49_1 C50_1 1.480(13) . ?
C49_1 C56_1 1.381(13) . ?
C50_1 C51_1 1.415(13) . ?
C50_1 C55_1 1.400(13) . ?
C51_1 C52_1 1.384(15) . ?
C52_1 H52_1 0.9500 . ?
C52_1 C53_1 1.384(16) . ?
C53_1 H53_1 0.9500 . ?
C53_1 C54_1 1.398(16) . ?
C54_1 H54_1 0.9500 . ?
C54_1 C55_1 1.383(14) . ?
C56_1 C57_1 1.469(12) . ?
C56_1 C61_1 1.424(13) . ?
C57_1 C58_1 1.363(13) . ?
C58_1 C59_1 1.481(13) . ?
C58_1 C62_1 1.479(13) . ?
C59_1 C60_1 1.416(13) . ?
C59_1 C68_1 1.357(14) . ?
C60_1 H60_1 0.9500 . ?
C60_1 C61_1 1.362(14) . ?
C61_1 H61_1 0.9500 . ?
C62_1 C63_1 1.385(13) . ?
C62_1 C67_1 1.425(13) . ?
C63_1 H63_1 0.9500 . ?
C63_1 C64_1 1.394(14) . ?
C64_1 H64_1 0.9500 . ?
C64_1 C65_1 1.390(14) . ?
C65_1 H65_1 0.9500 . ?
C65_1 C66_1 1.375(14) . ?
C66_1 H66_1 0.9500 . ?
C66_1 C67_1 1.385(13) . ?
C67_1 C68_1 1.463(13) . ?
C68_1 C69_1 1.455(17) . ?
C68_1 C69A_1 1.55(3) . ?
Cl7_1 C74_1 1.738(14) . ?
Cl8_1 C70_1 1.713(16) . ?
C69_1 C70_1 1.403(18) . ?
C69_1 C74_1 1.402(19) . ?
C70_1 C71_1 1.396(19) . ?
C71_1 H71_1 0.9500 . ?
C71_1 C72_1 1.44(2) . ?
C72_1 H72_1 0.9500 . ?
C72_1 C73_1 1.33(2) . ?
C73_1 H73_1 0.9500 . ?
C73_1 C74_1 1.383(17) . ?
Cl7A_1 C74A_1 1.74(2) . ?
Cl8A_1 C70A_1 1.72(2) . ?
C69A_1 C70A_1 1.40(2) . ?
C69A_1 C74A_1 1.40(2) . ?
C70A_1 C71A_1 1.39(2) . ?
C71A_1 H71A_1 0.9500 . ?
C71A_1 C72A_1 1.44(3) . ?
C72A_1 H72A_1 0.9500 . ?
C72A_1 C73A_1 1.33(3) . ?
C73A_1 H73A_1 0.9500 . ?
C73A_1 C74A_1 1.39(2) . ?
Cl1_2 C15_2 1.704(14) . ?
Cl2_2 C11_2 1.743(11) . ?
Cl7_2 C74_2 1.722(14) . ?
Cl8_2 C70_2 1.732(13) . ?
O1_2 C33_2 1.373(12) . ?
O1_2 C41_2 1.426(13) . ?
C1_2 H1_2 0.9500 . ?
C1_2 C2_2 1.384(15) . ?
C1_2 C6_2 1.388(14) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.365(16) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.391(15) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.406(15) . ?
C5_2 C6_2 1.432(14) . ?
C5_2 C9_2 1.463(14) . ?
C6_2 C7_2 1.497(14) . ?
C7_2 C8_2 1.485(13) . ?
C7_2 C19_2 1.364(13) . ?
C8_2 C9_2 1.355(15) . ?
C8_2 C16_2 1.436(14) . ?
C9_2 C10_2 1.468(15) . ?
C10_2 C11_2 1.401(15) . ?
C10_2 C15_2 1.434(17) . ?
C11_2 C12_2 1.395(17) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.400(19) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.365(19) . ?
C14_2 H14_2 0.9500 . ?
C14_2 C15_2 1.401(19) . ?
C16_2 H16_2 0.9500 . ?
C16_2 C17_2 1.384(15) . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.418(14) . ?
C18_2 C19_2 1.460(13) . ?
C18_2 C26_2 1.368(14) . ?
C19_2 C20_2 1.472(13) . ?
C20_2 C21_2 1.393(13) . ?
C20_2 C25_2 1.419(14) . ?
C21_2 H21_2 0.9500 . ?
C21_2 C22_2 1.413(12) . ?
C22_2 C23_2 1.401(13) . ?
C22_2 C36_2 1.467(12) . ?
C23_2 C24_2 1.425(13) . ?
C23_2 C33_2 1.432(13) . ?
C24_2 H24_2 0.9500 . ?
C24_2 C25_2 1.387(13) . ?
C25_2 C26_2 1.471(13) . ?
C26_2 C27_2 1.503(17) . ?
C26_2 C27A_2 1.503(17) . ?
Cl3_2 C28_2 1.757(18) . ?
Cl4_2 C32_2 1.678(16) . ?
C27_2 C28_2 1.36(2) . ?
C27_2 C32_2 1.47(2) . ?
C28_2 C29_2 1.42(2) . ?
C29_2 H29_2 0.9500 . ?
C29_2 C30_2 1.37(2) . ?
C30_2 H30_2 0.9500 . ?
C30_2 C31_2 1.37(2) . ?
C31_2 H31_2 0.9500 . ?
C31_2 C32_2 1.35(2) . ?
Cl3A_2 C28A_2 1.74(2) . ?
Cl4A_2 C32A_2 1.68(2) . ?
C27A_2 C28A_2 1.37(2) . ?
C27A_2 C32A_2 1.51(2) . ?
C28A_2 C29A_2 1.42(3) . ?
C29A_2 H29A_2 0.9500 . ?
C29A_2 C30A_2 1.36(3) . ?
C30A_2 H30A_2 0.9500 . ?
C30A_2 C31A_2 1.36(3) . ?
C31A_2 H31A_2 0.9500 . ?
C31A_2 C32A_2 1.35(2) . ?
C33_2 C34_2 1.379(13) . ?
C34_2 C35_2 1.425(14) . ?
C34_2 O2_2 1.364(15) . ?
C34_2 O2A_2 1.38(2) . ?
C35_2 C36_2 1.413(13) . ?
C35_2 C40_2 1.463(16) . ?
C35_2 C40A_2 1.29(5) . ?
C36_2 C37_2 1.414(13) . ?
C37_2 H37_2 0.9500 . ?
C37_2 C38_2 1.389(14) . ?
C38_2 C39_2 1.390(17) . ?
C38_2 C39A_2 1.66(4) . ?
C38_2 C57_2 1.459(15) . ?
C41_2 H41A_2 0.9900 . ?
C41_2 H41B_2 0.9900 . ?
C41_2 C42_2 1.48(2) . ?
C41_2 C42A_2 1.56(5) . ?
C42_2 H42A_2 0.9900 . ?
C42_2 H42B_2 0.9900 . ?
C42_2 C43_2 1.51(2) . ?
C43_2 H43A_2 0.9900 . ?
C43_2 H43B_2 0.9900 . ?
C43_2 C44_2 1.54(2) . ?
C44_2 H44A_2 0.9800 . ?
C44_2 H44B_2 0.9800 . ?
C44_2 H44C_2 0.9800 . ?
C42A_2 H42C_2 0.9900 . ?
C42A_2 H42D_2 0.9900 . ?
C42A_2 C43A_2 1.50(3) . ?
C43A_2 H43C_2 0.9900 . ?
C43A_2 H43D_2 0.9900 . ?
C43A_2 C44A_2 1.53(3) . ?
C44A_2 H44D_2 0.9800 . ?
C44A_2 H44E_2 0.9800 . ?
C44A_2 H44F_2 0.9800 . ?
O2_2 C45_2 1.499(13) . ?
C45_2 H45A_2 0.9900 . ?
C45_2 H45B_2 0.9900 . ?
C45_2 C46_2 1.511(15) . ?
C46_2 H46A_2 0.9900 . ?
C46_2 H46B_2 0.9900 . ?
C46_2 C47_2 1.510(18) . ?
C47_2 H47A_2 0.9900 . ?
C47_2 H47B_2 0.9900 . ?
C47_2 C48_2 1.512(16) . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
O2A_2 C45A_2 1.503(18) . ?
C45A_2 H45C_2 0.9900 . ?
C45A_2 H45D_2 0.9900 . ?
C45A_2 C46A_2 1.510(19) . ?
C46A_2 H46C_2 0.9900 . ?
C46A_2 H46D_2 0.9900 . ?
C46A_2 C47A_2 1.50(2) . ?
C47A_2 H47C_2 0.9900 . ?
C47A_2 H47D_2 0.9900 . ?
C47A_2 C48A_2 1.52(2) . ?
C48A_2 H48D_2 0.9800 . ?
C48A_2 H48E_2 0.9800 . ?
C48A_2 H48F_2 0.9800 . ?
Cl5_2 C51_2 1.692(14) . ?
Cl6_2 C55_2 1.758(14) . ?
C39_2 C40_2 1.359(17) . ?
C39_2 C49_2 1.439(16) . ?
C40_2 H40_2 0.9500 . ?
C49_2 C50_2 1.509(17) . ?
C49_2 C56_2 1.360(19) . ?
C50_2 C51_2 1.414(18) . ?
C50_2 C55_2 1.373(18) . ?
C51_2 C52_2 1.378(17) . ?
C52_2 H52_2 0.9500 . ?
C52_2 C53_2 1.362(19) . ?
C53_2 H53_2 0.9500 . ?
C53_2 C54_2 1.360(19) . ?
C54_2 H54_2 0.9500 . ?
C54_2 C55_2 1.393(17) . ?
C56_2 C61_2 1.440(17) . ?
C56_2 C57_2 1.458(16) . ?
C60_2 H60_2 0.9500 . ?
C60_2 C61_2 1.342(18) . ?
C60_2 C59_2 1.423(17) . ?
C61_2 H61_2 0.9500 . ?
Cl5A_2 C51A_2 1.70(2) . ?
Cl6A_2 C55A_2 1.75(2) . ?
C39A_2 C40A_2 1.36(2) . ?
C39A_2 C49A_2 1.44(2) . ?
C40A_2 H40A_2 0.9500 . ?
C49A_2 C50A_2 1.51(2) . ?
C49A_2 C56A_2 1.36(3) . ?
C50A_2 C51A_2 1.42(2) . ?
C50A_2 C55A_2 1.38(2) . ?
C51A_2 C52A_2 1.38(2) . ?
C52A_2 H52A_2 0.9500 . ?
C52A_2 C53A_2 1.36(3) . ?
C53A_2 H53A_2 0.9500 . ?
C53A_2 C54A_2 1.36(3) . ?
C54A_2 H54A_2 0.9500 . ?
C54A_2 C55A_2 1.39(2) . ?
C56A_2 C61A_2 1.44(2) . ?
C56A_2 C57_2 1.81(4) . ?
C60A_2 H60A_2 0.9500 . ?
C60A_2 C61A_2 1.34(3) . ?
C60A_2 C59_2 1.87(5) . ?
C61A_2 H61A_2 0.9500 . ?
C57_2 C58_2 1.349(16) . ?
C58_2 C59_2 1.478(16) . ?
C58_2 C62_2 1.455(17) . ?
C59_2 C68_2 1.336(16) . ?
C62_2 C63_2 1.405(17) . ?
C62_2 C67_2 1.409(18) . ?
C63_2 H63_2 0.9500 . ?
C63_2 C64_2 1.413(18) . ?
C64_2 H64_2 0.9500 . ?
C64_2 C65_2 1.408(18) . ?
C65_2 H65_2 0.9500 . ?
C65_2 C66_2 1.429(18) . ?
C66_2 H66_2 0.9500 . ?
C66_2 C67_2 1.361(18) . ?
C67_2 C68_2 1.476(17) . ?
C68_2 C69_2 1.479(16) . ?
C69_2 C70_2 1.377(17) . ?
C69_2 C74_2 1.379(17) . ?
C70_2 C71_2 1.412(18) . ?
C71_2 H71_2 0.9500 . ?
C71_2 C72_2 1.365(18) . ?
C72_2 H72_2 0.9500 . ?
C72_2 C73_2 1.373(18) . ?
C73_2 H73_2 0.9500 . ?
C73_2 C74_2 1.396(18) . ?
Cl7_3 C74_3 1.719(12) . ?
Cl8_3 C70_3 1.728(12) . ?
O1_3 C33_3 1.373(11) . ?
O1_3 C41_3 1.443(12) . ?
O2_3 C34_3 1.367(12) . ?
O2_3 C45_3 1.448(13) . ?
C1_3 H1_3 0.9500 . ?
C1_3 C2_3 1.392(16) . ?
C1_3 C6_3 1.373(14) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.391(17) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.393(16) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.367(15) . ?
C5_3 C6_3 1.431(14) . ?
C5_3 C9_3 1.462(14) . ?
C6_3 C7_3 1.454(14) . ?
C7_3 C8_3 1.508(13) . ?
C7_3 C19_3 1.393(14) . ?
C8_3 C9_3 1.376(14) . ?
C8_3 C16_3 1.385(15) . ?
C9_3 C10_3 1.470(17) . ?
C9_3 C10A_3 1.470(17) . ?
Cl1_3 C15_3 1.828(19) . ?
Cl2_3 C11_3 1.665(15) . ?
C10_3 C11_3 1.352(18) . ?
C10_3 C15_3 1.39(2) . ?
C11_3 C12_3 1.43(2) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C13_3 1.37(2) . ?
C13_3 H13_3 0.9500 . ?
C13_3 C14_3 1.37(3) . ?
C14_3 H14_3 0.9500 . ?
C14_3 C15_3 1.41(2) . ?
Cl1A_3 C15A_3 1.79(2) . ?
Cl2A_3 C11A_3 1.806(15) . ?
C10A_3 C11A_3 1.352(18) . ?
C10A_3 C15A_3 1.38(2) . ?
C11A_3 C12A_3 1.39(2) . ?
C12A_3 H12A_3 0.9500 . ?
C12A_3 C13A_3 1.36(2) . ?
C13A_3 H13A_3 0.9500 . ?
C13A_3 C14A_3 1.38(3) . ?
C14A_3 H14A_3 0.9500 . ?
C14A_3 C15A_3 1.39(2) . ?
C16_3 H16_3 0.9500 . ?
C16_3 C17_3 1.337(16) . ?
C17_3 H17_3 0.9500 . ?
C17_3 C18_3 1.440(15) . ?
C18_3 C19_3 1.439(13) . ?
C18_3 C26_3 1.367(14) . ?
C19_3 C20_3 1.480(13) . ?
C20_3 C21_3 1.362(13) . ?
C20_3 C25_3 1.421(13) . ?
C21_3 H21_3 0.9500 . ?
C21_3 C22_3 1.435(13) . ?
C22_3 C23_3 1.429(13) . ?
C22_3 C36_3 1.427(13) . ?
C23_3 C24_3 1.417(13) . ?
C23_3 C33_3 1.428(13) . ?
C24_3 H24_3 0.9500 . ?
C24_3 C25_3 1.369(13) . ?
C25_3 C26_3 1.459(13) . ?
C26_3 C27_3 1.482(15) . ?
C26_3 C27A_3 1.482(15) . ?
Cl3_3 C32_3 1.736(13) . ?
Cl4_3 C28_3 1.755(15) . ?
C27_3 C28_3 1.397(19) . ?
C27_3 C32_3 1.380(17) . ?
C28_3 C29_3 1.39(2) . ?
C29_3 H29_3 0.9500 . ?
C29_3 C30_3 1.34(2) . ?
C30_3 H30_3 0.9500 . ?
C30_3 C31_3 1.38(2) . ?
C31_3 H31_3 0.9500 . ?
C31_3 C32_3 1.397(19) . ?
Cl3A_3 C32A_3 1.799(14) . ?
Cl4A_3 C28A_3 1.753(17) . ?
C27A_3 C28A_3 1.39(2) . ?
C27A_3 C32A_3 1.380(17) . ?
C28A_3 C29A_3 1.39(2) . ?
C29A_3 H29A_3 0.9500 . ?
C29A_3 C30A_3 1.34(2) . ?
C30A_3 H30A_3 0.9500 . ?
C30A_3 C31A_3 1.38(2) . ?
C31A_3 H31A_3 0.9500 . ?
C31A_3 C32A_3 1.38(2) . ?
C33_3 C34_3 1.376(13) . ?
C34_3 C35_3 1.430(13) . ?
C35_3 C36_3 1.455(13) . ?
C35_3 C40_3 1.386(18) . ?
C35_3 C40A_3 1.58(5) . ?
C36_3 C37_3 1.405(14) . ?
C37_3 H37_3 0.9500 . ?
C37_3 C38_3 1.347(15) . ?
C38_3 C39_3 1.507(17) . ?
C38_3 C39A_3 1.33(4) . ?
C38_3 C57_3 1.449(15) . ?
C41_3 H41A_3 0.9900 . ?
C41_3 H41B_3 0.9900 . ?
C41_3 C42_3 1.499(15) . ?
C42_3 H42A_3 0.9900 . ?
C42_3 H42B_3 0.9900 . ?
C42_3 C43_3 1.561(16) . ?
C43_3 H43A_3 0.9900 . ?
C43_3 H43B_3 0.9900 . ?
C43_3 C44_3 1.513(18) . ?
C44_3 H44A_3 0.9800 . ?
C44_3 H44B_3 0.9800 . ?
C44_3 H44C_3 0.9800 . ?
C45_3 H45A_3 0.9900 . ?
C45_3 H45B_3 0.9900 . ?
C45_3 C46_3 1.522(15) . ?
C46_3 H46A_3 0.9900 . ?
C46_3 H46B_3 0.9900 . ?
C46_3 C47_3 1.479(15) . ?
C47_3 H47A_3 0.9900 . ?
C47_3 H47B_3 0.9900 . ?
C47_3 C48_3 1.545(15) . ?
C48_3 H48A_3 0.9800 . ?
C48_3 H48B_3 0.9800 . ?
C48_3 H48C_3 0.9800 . ?
Cl5_3 C55_3 1.739(15) . ?
Cl6_3 C51_3 1.715(16) . ?
C39_3 C40_3 1.346(19) . ?
C39_3 C49_3 1.451(18) . ?
C40_3 H40_3 0.9500 . ?
C49_3 C50_3 1.487(18) . ?
C49_3 C56_3 1.36(2) . ?
C50_3 C51_3 1.41(2) . ?
C50_3 C55_3 1.40(2) . ?
C51_3 C52_3 1.382(19) . ?
C52_3 H52_3 0.9500 . ?
C52_3 C53_3 1.37(2) . ?
C53_3 H53_3 0.9500 . ?
C53_3 C54_3 1.38(2) . ?
C54_3 H54_3 0.9500 . ?
C54_3 C55_3 1.410(19) . ?
C56_3 C61_3 1.436(19) . ?
C56_3 C57_3 1.519(17) . ?
C60_3 H60_3 0.9500 . ?
C60_3 C61_3 1.324(19) . ?
C60_3 C59_3 1.524(18) . ?
C61_3 H61_3 0.9500 . ?
Cl5A_3 C55A_3 1.73(2) . ?
Cl6A_3 C51A_3 1.72(2) . ?
C39A_3 C40A_3 1.35(2) . ?
C39A_3 C49A_3 1.45(2) . ?
C40A_3 H40A_3 0.9500 . ?
C49A_3 C50A_3 1.49(2) . ?
C49A_3 C56A_3 1.37(2) . ?
C50A_3 C51A_3 1.41(3) . ?
C50A_3 C55A_3 1.40(3) . ?
C51A_3 C52A_3 1.38(2) . ?
C52A_3 H52A_3 0.9500 . ?
C52A_3 C53A_3 1.38(3) . ?
C53A_3 H53A_3 0.9500 . ?
C53A_3 C54A_3 1.38(3) . ?
C54A_3 H54A_3 0.9500 . ?
C54A_3 C55A_3 1.41(2) . ?
C56A_3 C61A_3 1.44(2) . ?
C56A_3 C57_3 1.35(3) . ?
C60A_3 H60A_3 0.9500 . ?
C60A_3 C61A_3 1.32(3) . ?
C60A_3 C59_3 1.31(4) . ?
C61A_3 H61A_3 0.9500 . ?
C57_3 C58_3 1.382(16) . ?
C58_3 C59_3 1.453(16) . ?
C58_3 C62_3 1.468(16) . ?
C59_3 C68_3 1.347(16) . ?
C62_3 C63_3 1.404(16) . ?
C62_3 C67_3 1.418(16) . ?
C63_3 H63_3 0.9500 . ?
C63_3 C64_3 1.374(18) . ?
C64_3 H64_3 0.9500 . ?
C64_3 C65_3 1.408(19) . ?
C65_3 H65_3 0.9500 . ?
C65_3 C66_3 1.405(18) . ?
C66_3 H66_3 0.9500 . ?
C66_3 C67_3 1.387(17) . ?
C67_3 C68_3 1.460(16) . ?
C68_3 C69_3 1.491(15) . ?
C69_3 C70_3 1.376(15) . ?
C69_3 C74_3 1.391(15) . ?
C70_3 C71_3 1.389(17) . ?
C71_3 H71_3 0.9500 . ?
C71_3 C72_3 1.349(17) . ?
C72_3 H72_3 0.9500 . ?
C72_3 C73_3 1.402(16) . ?
C73_3 H73_3 0.9500 . ?
C73_3 C74_3 1.379(16) . ?
Cl3_4 C28_4 1.733(11) . ?
Cl4_4 C32_4 1.736(10) . ?
Cl7_4 C74_4 1.727(13) . ?
Cl8_4 C70_4 1.715(13) . ?
O1_4 C33_4 1.368(11) . ?
O1_4 C41_4 1.40(2) . ?
O1_4 C41A_4 1.55(5) . ?
O2_4 C34_4 1.375(12) . ?
O2_4 C45_4 1.440(12) . ?
C1_4 H1_4 0.9500 . ?
C1_4 C2_4 1.394(15) . ?
C1_4 C6_4 1.416(14) . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.402(15) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.407(16) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.393(15) . ?
C5_4 C6_4 1.412(14) . ?
C5_4 C9_4 1.465(14) . ?
C6_4 C7_4 1.484(14) . ?
C7_4 C8_4 1.471(14) . ?
C7_4 C19_4 1.382(14) . ?
C8_4 C9_4 1.369(15) . ?
C8_4 C16_4 1.396(14) . ?
C9_4 C10_4 1.494(15) . ?
C9_4 C10A_4 1.493(16) . ?
Cl1_4 C15_4 1.754(16) . ?
Cl2_4 C11_4 1.706(14) . ?
C10_4 C11_4 1.404(18) . ?
C10_4 C15_4 1.395(19) . ?
C11_4 C12_4 1.400(18) . ?
C12_4 H12_4 0.9500 . ?
C12_4 C13_4 1.34(2) . ?
C13_4 H13_4 0.9500 . ?
C13_4 C14_4 1.39(2) . ?
C14_4 H14_4 0.9500 . ?
C14_4 C15_4 1.405(18) . ?
Cl1A_4 C15A_4 1.76(2) . ?
Cl2A_4 C11A_4 1.70(2) . ?
C10A_4 C11A_4 1.40(2) . ?
C10A_4 C15A_4 1.39(2) . ?
C11A_4 C12A_4 1.40(2) . ?
C12A_4 H12A_4 0.9500 . ?
C12A_4 C13A_4 1.33(3) . ?
C13A_4 H13A_4 0.9500 . ?
C13A_4 C14A_4 1.40(3) . ?
C14A_4 H14A_4 0.9500 . ?
C14A_4 C15A_4 1.40(2) . ?
C16_4 H16_4 0.9500 . ?
C16_4 C17_4 1.369(14) . ?
C17_4 H17_4 0.9500 . ?
C17_4 C18_4 1.444(13) . ?
C18_4 C19_4 1.448(13) . ?
C18_4 C26_4 1.366(13) . ?
C19_4 C20_4 1.463(13) . ?
C20_4 C21_4 1.423(13) . ?
C20_4 C25_4 1.412(13) . ?
C21_4 H21_4 0.9500 . ?
C21_4 C22_4 1.419(13) . ?
C22_4 C23_4 1.416(13) . ?
C22_4 C36_4 1.464(12) . ?
C23_4 C24_4 1.420(13) . ?
C23_4 C33_4 1.436(13) . ?
C24_4 H24_4 0.9500 . ?
C24_4 C25_4 1.364(13) . ?
C25_4 C26_4 1.475(12) . ?
C26_4 C27_4 1.459(13) . ?
C27_4 C28_4 1.419(14) . ?
C27_4 C32_4 1.410(14) . ?
C28_4 C29_4 1.363(16) . ?
C29_4 H29_4 0.9500 . ?
C29_4 C30_4 1.373(18) . ?
C30_4 H30_4 0.9500 . ?
C30_4 C31_4 1.374(17) . ?
C31_4 H31_4 0.9500 . ?
C31_4 C32_4 1.382(16) . ?
C33_4 C34_4 1.366(13) . ?
C34_4 C35_4 1.432(13) . ?
C35_4 C36_4 1.431(13) . ?
C35_4 C40_4 1.417(13) . ?
C36_4 C37_4 1.401(13) . ?
C37_4 H37_4 0.9500 . ?
C37_4 C38_4 1.374(13) . ?
C38_4 C39_4 1.433(14) . ?
C38_4 C57_4 1.451(13) . ?
C39_4 C40_4 1.380(14) . ?
C39_4 C49_4 1.428(15) . ?
C40_4 H40_4 0.9500 . ?
C41_4 H41A_4 0.9900 . ?
C41_4 H41B_4 0.9900 . ?
C41_4 C42_4 1.522(17) . ?
C42_4 H42A_4 0.9900 . ?
C42_4 H42B_4 0.9900 . ?
C42_4 C43_4 1.49(2) . ?
C43_4 H43A_4 0.9900 . ?
C43_4 H43B_4 0.9900 . ?
C43_4 C44_4 1.486(18) . ?
C44_4 H44A_4 0.9800 . ?
C44_4 H44B_4 0.9800 . ?
C44_4 H44C_4 0.9800 . ?
C41A_4 H41C_4 0.9900 . ?
C41A_4 H41D_4 0.9900 . ?
C41A_4 C42A_4 1.51(2) . ?
C42A_4 H42C_4 0.9900 . ?
C42A_4 H42D_4 0.9900 . ?
C42A_4 C43A_4 1.48(3) . ?
C43A_4 H43C_4 0.9900 . ?
C43A_4 H43D_4 0.9900 . ?
C43A_4 C44A_4 1.49(2) . ?
C44A_4 H44D_4 0.9800 . ?
C44A_4 H44E_4 0.9800 . ?
C44A_4 H44F_4 0.9800 . ?
C45_4 H45A_4 0.9900 . ?
C45_4 H45B_4 0.9900 . ?
C45_4 C46_4 1.490(16) . ?
C46_4 H46A_4 0.9900 . ?
C46_4 H46B_4 0.9900 . ?
C46_4 C47_4 1.502(17) . ?
C47_4 H47A_4 0.9900 . ?
C47_4 H47B_4 0.9900 . ?
C47_4 C48_4 1.50(2) . ?
C48_4 H48A_4 0.9800 . ?
C48_4 H48B_4 0.9800 . ?
C48_4 H48C_4 0.9800 . ?
C49_4 C50_4 1.596(15) . ?
C49_4 C50A_4 1.581(15) . ?
C49_4 C56_4 1.375(16) . ?
Cl5_4 C51_4 1.700(12) . ?
Cl6_4 C55_4 1.716(12) . ?
C50_4 C51_4 1.3900 . ?
C50_4 C55_4 1.3900 . ?
C51_4 C52_4 1.3900 . ?
C52_4 H52_4 0.9500 . ?
C52_4 C53_4 1.3900 . ?
C53_4 H53_4 0.9500 . ?
C53_4 C54_4 1.3900 . ?
C54_4 H54_4 0.9500 . ?
C54_4 C55_4 1.3900 . ?
Cl5A_4 C51A_4 1.709(13) . ?
Cl6A_4 C55A_4 1.708(13) . ?
C50A_4 C51A_4 1.3900 . ?
C50A_4 C55A_4 1.3900 . ?
C51A_4 C52A_4 1.3900 . ?
C52A_4 H52A_4 0.9500 . ?
C52A_4 C53A_4 1.3900 . ?
C53A_4 H53A_4 0.9500 . ?
C53A_4 C54A_4 1.3900 . ?
C54A_4 H54A_4 0.9500 . ?
C54A_4 C55A_4 1.3900 . ?
C56_4 C57_4 1.478(14) . ?
C56_4 C61_4 1.414(17) . ?
C57_4 C58_4 1.385(14) . ?
C58_4 C59_4 1.455(14) . ?
C58_4 C62_4 1.468(13) . ?
C59_4 C60_4 1.413(15) . ?
C59_4 C68_4 1.396(15) . ?
C60_4 H60_4 0.9500 . ?
C60_4 C61_4 1.360(18) . ?
C61_4 H61_4 0.9500 . ?
C62_4 C63_4 1.400(13) . ?
C62_4 C67_4 1.416(13) . ?
C63_4 H63_4 0.9500 . ?
C63_4 C64_4 1.408(13) . ?
C64_4 H64_4 0.9500 . ?
C64_4 C65_4 1.380(14) . ?
C65_4 H65_4 0.9500 . ?
C65_4 C66_4 1.389(14) . ?
C66_4 H66_4 0.9500 . ?
C66_4 C67_4 1.376(14) . ?
C67_4 C68_4 1.462(13) . ?
C68_4 C69_4 1.472(15) . ?
C69_4 C70_4 1.414(16) . ?
C69_4 C74_4 1.416(16) . ?
C70_4 C71_4 1.430(18) . ?
C71_4 H71_4 0.9500 . ?
C71_4 C72_4 1.34(2) . ?
C72_4 H72_4 0.9500 . ?
C72_4 C73_4 1.40(2) . ?
C73_4 H73_4 0.9500 . ?
C73_4 C74_4 1.394(18) . ?
Cl3_5 C28_5 1.694(12) . ?
Cl4_5 C32_5 1.711(12) . ?
O1_5 C33_5 1.382(11) . ?
O1_5 C34_5 1.461(13) . ?
C1_5 H1_5 0.9500 . ?
C1_5 C2_5 1.393(16) . ?
C1_5 C6_5 1.403(15) . ?
C2_5 H2_5 0.9500 . ?
C2_5 C3_5 1.392(17) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.399(17) . ?
C4_5 H4_5 0.9500 . ?
C4_5 C5_5 1.364(16) . ?
C5_5 C6_5 1.409(15) . ?
C5_5 C9_5 1.460(14) . ?
C6_5 C7_5 1.472(14) . ?
C7_5 C8_5 1.473(13) . ?
C7_5 C19_5 1.359(14) . ?
C8_5 C9_5 1.371(14) . ?
C8_5 C16_5 1.417(14) . ?
C9_5 C10_5 1.470(14) . ?
C9_5 C10A_5 1.470(14) . ?
Cl1_5 C15_5 1.758(15) . ?
Cl2_5 C11_5 1.806(12) . ?
C10_5 C11_5 1.373(15) . ?
C10_5 C15_5 1.390(17) . ?
C11_5 C12_5 1.398(17) . ?
C12_5 H12_5 0.9500 . ?
C12_5 C13_5 1.372(18) . ?
C13_5 H13_5 0.9500 . ?
C13_5 C14_5 1.37(2) . ?
C14_5 H14_5 0.9500 . ?
C14_5 C15_5 1.363(18) . ?
Cl1A_5 C15A_5 1.771(17) . ?
Cl2A_5 C11A_5 1.712(13) . ?
C10A_5 C11A_5 1.373(15) . ?
C10A_5 C15A_5 1.388(19) . ?
C11A_5 C12A_5 1.404(18) . ?
C12A_5 H12A_5 0.9500 . ?
C12A_5 C13A_5 1.38(2) . ?
C13A_5 H13A_5 0.9500 . ?
C13A_5 C14A_5 1.37(2) . ?
C14A_5 H14A_5 0.9500 . ?
C14A_5 C15A_5 1.38(2) . ?
C16_5 H16_5 0.9500 . ?
C16_5 C17_5 1.355(15) . ?
C17_5 H17_5 0.9500 . ?
C17_5 C18_5 1.399(14) . ?
C18_5 C19_5 1.493(14) . ?
C18_5 C26_5 1.375(14) . ?
C19_5 C20_5 1.459(13) . ?
C20_5 C21_5 1.375(12) . ?
C20_5 C25_5 1.440(13) . ?
C21_5 H21_5 0.9500 . ?
C21_5 C22_5 1.413(12) . ?
C22_5 C22_5 1.484(16) 2_655 ?
C22_5 C23_5 1.435(12) . ?
C23_5 C24_5 1.390(13) . ?
C23_5 C33_5 1.431(13) . ?
C24_5 H24_5 0.9500 . ?
C24_5 C25_5 1.373(13) . ?
C25_5 C26_5 1.440(13) . ?
C26_5 C27_5 1.513(14) . ?
C27_5 C28_5 1.394(15) . ?
C27_5 C32_5 1.393(15) . ?
C28_5 C29_5 1.381(16) . ?
C29_5 H29_5 0.9500 . ?
C29_5 C30_5 1.359(17) . ?
C30_5 H30_5 0.9500 . ?
C30_5 C31_5 1.360(18) . ?
C31_5 H31_5 0.9500 . ?
C31_5 C32_5 1.418(18) . ?
C33_5 C33_5 1.360(18) 2_655 ?
C34_5 H34A_5 0.9900 . ?
C34_5 H34B_5 0.9900 . ?
C34_5 C35_5 1.510(15) . ?
C35_5 H35A_5 0.9900 . ?
C35_5 H35B_5 0.9900 . ?
C35_5 C36_5 1.497(15) . ?
C36_5 H36A_5 0.9900 . ?
C36_5 H36B_5 0.9900 . ?
C36_5 C37_5 1.504(15) . ?
C37_5 H37A_5 0.9800 . ?
C37_5 H37B_5 0.9800 . ?
C37_5 H37C_5 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
C34_1 O2_1 C45_1 112.9(8) . . ?
C45A_1 O2_1 C34_1 119.5(15) . . ?
C2_1 C1_1 H1_1 120.4 . . ?
C2_1 C1_1 C6_1 119.1(9) . . ?
C6_1 C1_1 H1_1 120.4 . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C1_1 C2_1 C3_1 122.1(10) . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C2_1 C3_1 C4_1 118.7(10) . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C3_1 C4_1 H4_1 120.6 . . ?
C5_1 C4_1 C3_1 118.8(10) . . ?
C5_1 C4_1 H4_1 120.6 . . ?
C4_1 C5_1 C6_1 122.6(9) . . ?
C4_1 C5_1 C9_1 127.9(9) . . ?
C6_1 C5_1 C9_1 109.1(8) . . ?
C1_1 C6_1 C7_1 132.8(9) . . ?
C5_1 C6_1 C1_1 118.6(9) . . ?
C5_1 C6_1 C7_1 107.9(8) . . ?
C8_1 C7_1 C6_1 106.0(8) . . ?
C19_1 C7_1 C6_1 137.0(9) . . ?
C19_1 C7_1 C8_1 116.9(9) . . ?
C9_1 C8_1 C7_1 109.3(9) . . ?
C9_1 C8_1 C16_1 128.1(9) . . ?
C16_1 C8_1 C7_1 122.5(9) . . ?
C5_1 C9_1 C10_1 124.0(9) . . ?
C8_1 C9_1 C5_1 107.7(8) . . ?
C8_1 C9_1 C10_1 128.2(9) . . ?
C11_1 C10_1 C9_1 123.0(9) . . ?
C11_1 C10_1 C15_1 115.7(10) . . ?
C15_1 C10_1 C9_1 121.2(9) . . ?
C10_1 C11_1 Cl2_1 119.4(8) . . ?
C12_1 C11_1 Cl2_1 118.3(9) . . ?
C12_1 C11_1 C10_1 122.3(10) . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C13_1 C12_1 C11_1 119.9(12) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C14_1 C13_1 C12_1 120.3(13) . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C13_1 C14_1 H14_1 119.8 . . ?
C13_1 C14_1 C15_1 120.3(12) . . ?
C15_1 C14_1 H14_1 119.8 . . ?
C10_1 C15_1 Cl1_1 118.6(8) . . ?
C14_1 C15_1 Cl1_1 120.0(9) . . ?
C14_1 C15_1 C10_1 121.4(10) . . ?
C8_1 C16_1 H16_1 120.8 . . ?
C17_1 C16_1 C8_1 118.4(9) . . ?
C17_1 C16_1 H16_1 120.8 . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C16_1 C17_1 C18_1 119.9(9) . . ?
C18_1 C17_1 H17_1 120.0 . . ?
C17_1 C18_1 C19_1 121.4(9) . . ?
C26_1 C18_1 C17_1 128.5(9) . . ?
C26_1 C18_1 C19_1 110.1(9) . . ?
C7_1 C19_1 C18_1 119.3(9) . . ?
C7_1 C19_1 C20_1 133.9(9) . . ?
C18_1 C19_1 C20_1 106.2(8) . . ?
C21_1 C20_1 C19_1 133.3(10) . . ?
C21_1 C20_1 C25_1 118.5(9) . . ?
C25_1 C20_1 C19_1 107.9(9) . . ?
C20_1 C21_1 H21_1 119.2 . . ?
C20_1 C21_1 C22_1 121.6(9) . . ?
C22_1 C21_1 H21_1 119.2 . . ?
C21_1 C22_1 C36_1 122.3(9) . . ?
C23_1 C22_1 C21_1 118.3(9) . . ?
C23_1 C22_1 C36_1 119.3(9) . . ?
C22_1 C23_1 C24_1 120.1(9) . . ?
C22_1 C23_1 C33_1 120.7(9) . . ?
C33_1 C23_1 C24_1 119.1(9) . . ?
C23_1 C24_1 H24_1 120.5 . . ?
C25_1 C24_1 C23_1 118.9(9) . . ?
C25_1 C24_1 H24_1 120.5 . . ?
C20_1 C25_1 C26_1 107.3(9) . . ?
C24_1 C25_1 C20_1 122.4(9) . . ?
C24_1 C25_1 C26_1 130.3(10) . . ?
C18_1 C26_1 C25_1 108.4(9) . . ?
C18_1 C26_1 C27_1 127.7(9) . . ?
C25_1 C26_1 C27_1 123.9(9) . . ?
C28_1 C27_1 C26_1 120.5(9) . . ?
C32_1 C27_1 C26_1 123.9(9) . . ?
C32_1 C27_1 C28_1 115.5(10) . . ?
C27_1 C28_1 Cl3_1 118.9(9) . . ?
C29_1 C28_1 Cl3_1 119.3(10) . . ?
C29_1 C28_1 C27_1 121.8(11) . . ?
C28_1 C29_1 H29_1 120.2 . . ?
C28_1 C29_1 C30_1 119.6(13) . . ?
C30_1 C29_1 H29_1 120.2 . . ?
C29_1 C30_1 H30_1 119.4 . . ?
C31_1 C30_1 C29_1 121.2(14) . . ?
C31_1 C30_1 H30_1 119.4 . . ?
C30_1 C31_1 H31_1 120.8 . . ?
C30_1 C31_1 C32_1 118.3(13) . . ?
C32_1 C31_1 H31_1 120.8 . . ?
C27_1 C32_1 Cl4_1 118.0(8) . . ?
C31_1 C32_1 Cl4_1 118.5(9) . . ?
C31_1 C32_1 C27_1 123.4(11) . . ?
C23_1 C33_1 O1A_1 120.9(13) . . ?
C34_1 C33_1 C23_1 120.0(9) . . ?
C34_1 C33_1 O1A_1 117.7(14) . . ?
O1_1 C33_1 C23_1 115.7(10) . . ?
O1_1 C33_1 C34_1 124.3(11) . . ?
O2_1 C34_1 C35_1 116.4(8) . . ?
C33_1 C34_1 O2_1 122.3(9) . . ?
C33_1 C34_1 C35_1 121.2(9) . . ?
C34_1 C35_1 C36_1 120.3(9) . . ?
C34_1 C35_1 C40_1 120.8(9) . . ?
C40_1 C35_1 C36_1 118.9(9) . . ?
C35_1 C36_1 C22_1 118.5(8) . . ?
C37_1 C36_1 C22_1 122.3(9) . . ?
C37_1 C36_1 C35_1 119.2(8) . . ?
C36_1 C37_1 H37_1 119.3 . . ?
C38_1 C37_1 C36_1 121.4(9) . . ?
C38_1 C37_1 H37_1 119.3 . . ?
C37_1 C38_1 C39_1 119.6(9) . . ?
C37_1 C38_1 C57_1 133.4(9) . . ?
C39_1 C38_1 C57_1 106.8(8) . . ?
C38_1 C39_1 C49_1 108.3(8) . . ?
C40_1 C39_1 C38_1 121.1(8) . . ?
C40_1 C39_1 C49_1 130.6(9) . . ?
C35_1 C40_1 H40_1 120.1 . . ?
C39_1 C40_1 C35_1 119.7(9) . . ?
C39_1 C40_1 H40_1 120.1 . . ?
C33_1 O1_1 C41_1 119.0(12) . . ?
O1_1 C41_1 H41A_1 110.5 . . ?
O1_1 C41_1 H41B_1 110.5 . . ?
O1_1 C41_1 C42_1 106.1(12) . . ?
H41A_1 C41_1 H41B_1 108.7 . . ?
C42_1 C41_1 H41A_1 110.5 . . ?
C42_1 C41_1 H41B_1 110.5 . . ?
C41_1 C42_1 H42A_1 108.2 . . ?
C41_1 C42_1 H42B_1 108.2 . . ?
H42A_1 C42_1 H42B_1 107.3 . . ?
C43_1 C42_1 C41_1 116.4(14) . . ?
C43_1 C42_1 H42A_1 108.2 . . ?
C43_1 C42_1 H42B_1 108.2 . . ?
C42_1 C43_1 H43A_1 107.4 . . ?
C42_1 C43_1 H43B_1 107.4 . . ?
C42_1 C43_1 C44_1 119.6(14) . . ?
H43A_1 C43_1 H43B_1 106.9 . . ?
C44_1 C43_1 H43A_1 107.4 . . ?
C44_1 C43_1 H43B_1 107.4 . . ?
C43_1 C44_1 H44A_1 109.5 . . ?
C43_1 C44_1 H44B_1 109.5 . . ?
C43_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C41A_1 O1A_1 C33_1 108(2) . . ?
O1A_1 C41A_1 H41C_1 107.2 . . ?
O1A_1 C41A_1 H41D_1 107.2 . . ?
O1A_1 C41A_1 C42A_1 120(2) . . ?
H41C_1 C41A_1 H41D_1 106.9 . . ?
C42A_1 C41A_1 H41C_1 107.2 . . ?
C42A_1 C41A_1 H41D_1 107.2 . . ?
C41A_1 C42A_1 H42C_1 106.7 . . ?
C41A_1 C42A_1 H42D_1 106.7 . . ?
H42C_1 C42A_1 H42D_1 106.6 . . ?
C43A_1 C42A_1 C41A_1 122(2) . . ?
C43A_1 C42A_1 H42C_1 106.7 . . ?
C43A_1 C42A_1 H42D_1 106.7 . . ?
C42A_1 C43A_1 H43C_1 107.5 . . ?
C42A_1 C43A_1 H43D_1 107.5 . . ?
C42A_1 C43A_1 C44A_1 119(2) . . ?
H43C_1 C43A_1 H43D_1 107.0 . . ?
C44A_1 C43A_1 H43C_1 107.5 . . ?
C44A_1 C43A_1 H43D_1 107.5 . . ?
C43A_1 C44A_1 H44D_1 109.5 . . ?
C43A_1 C44A_1 H44E_1 109.5 . . ?
C43A_1 C44A_1 H44F_1 109.5 . . ?
H44D_1 C44A_1 H44E_1 109.5 . . ?
H44D_1 C44A_1 H44F_1 109.5 . . ?
H44E_1 C44A_1 H44F_1 109.5 . . ?
O2_1 C45_1 H45A_1 111.0 . . ?
O2_1 C45_1 H45B_1 111.0 . . ?
H45A_1 C45_1 H45B_1 109.0 . . ?
C46_1 C45_1 O2_1 103.8(12) . . ?
C46_1 C45_1 H45A_1 111.0 . . ?
C46_1 C45_1 H45B_1 111.0 . . ?
C45_1 C46_1 H46A_1 107.7 . . ?
C45_1 C46_1 H46B_1 107.7 . . ?
H46A_1 C46_1 H46B_1 107.1 . . ?
C47_1 C46_1 C45_1 118.6(13) . . ?
C47_1 C46_1 H46A_1 107.7 . . ?
C47_1 C46_1 H46B_1 107.7 . . ?
C46_1 C47_1 H47A_1 108.3 . . ?
C46_1 C47_1 H47B_1 108.3 . . ?
C46_1 C47_1 C48_1 116.1(13) . . ?
H47A_1 C47_1 H47B_1 107.4 . . ?
C48_1 C47_1 H47A_1 108.3 . . ?
C48_1 C47_1 H47B_1 108.3 . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
O2_1 C45A_1 H45C_1 107.3 . . ?
O2_1 C45A_1 H45D_1 107.3 . . ?
O2_1 C45A_1 C46A_1 120(2) . . ?
H45C_1 C45A_1 H45D_1 106.9 . . ?
C46A_1 C45A_1 H45C_1 107.3 . . ?
C46A_1 C45A_1 H45D_1 107.3 . . ?
C45A_1 C46A_1 H46C_1 107.1 . . ?
C45A_1 C46A_1 H46D_1 107.1 . . ?
H46C_1 C46A_1 H46D_1 106.8 . . ?
C47A_1 C46A_1 C45A_1 121(2) . . ?
C47A_1 C46A_1 H46C_1 107.2 . . ?
C47A_1 C46A_1 H46D_1 107.2 . . ?
C46A_1 C47A_1 H47C_1 107.9 . . ?
C46A_1 C47A_1 H47D_1 107.9 . . ?
C46A_1 C47A_1 C48A_1 118(2) . . ?
H47C_1 C47A_1 H47D_1 107.2 . . ?
C48A_1 C47A_1 H47C_1 107.9 . . ?
C48A_1 C47A_1 H47D_1 107.9 . . ?
C47A_1 C48A_1 H48D_1 109.5 . . ?
C47A_1 C48A_1 H48E_1 109.5 . . ?
C47A_1 C48A_1 H48F_1 109.5 . . ?
H48D_1 C48A_1 H48E_1 109.5 . . ?
H48D_1 C48A_1 H48F_1 109.5 . . ?
H48E_1 C48A_1 H48F_1 109.5 . . ?
C39_1 C49_1 C50_1 123.7(8) . . ?
C56_1 C49_1 C39_1 109.7(8) . . ?
C56_1 C49_1 C50_1 126.4(9) . . ?
C51_1 C50_1 C49_1 121.9(8) . . ?
C55_1 C50_1 C49_1 122.1(8) . . ?
C55_1 C50_1 C51_1 116.1(9) . . ?
C50_1 C51_1 Cl5_1 118.4(7) . . ?
C52_1 C51_1 Cl5_1 118.3(8) . . ?
C52_1 C51_1 C50_1 123.2(9) . . ?
C51_1 C52_1 H52_1 120.9 . . ?
C51_1 C52_1 C53_1 118.2(11) . . ?
C53_1 C52_1 H52_1 120.9 . . ?
C52_1 C53_1 H53_1 119.5 . . ?
C52_1 C53_1 C54_1 121.1(11) . . ?
C54_1 C53_1 H53_1 119.5 . . ?
C53_1 C54_1 H54_1 120.4 . . ?
C55_1 C54_1 C53_1 119.3(10) . . ?
C55_1 C54_1 H54_1 120.4 . . ?
C50_1 C55_1 Cl6_1 120.1(7) . . ?
C54_1 C55_1 Cl6_1 117.7(8) . . ?
C54_1 C55_1 C50_1 122.1(9) . . ?
C49_1 C56_1 C57_1 109.1(8) . . ?
C49_1 C56_1 C61_1 129.8(9) . . ?
C61_1 C56_1 C57_1 121.1(8) . . ?
C56_1 C57_1 C38_1 106.0(8) . . ?
C58_1 C57_1 C38_1 134.4(9) . . ?
C58_1 C57_1 C56_1 119.4(9) . . ?
C57_1 C58_1 C59_1 117.7(9) . . ?
C57_1 C58_1 C62_1 135.8(9) . . ?
C62_1 C58_1 C59_1 106.5(8) . . ?
C60_1 C59_1 C58_1 121.0(9) . . ?
C68_1 C59_1 C58_1 108.7(8) . . ?
C68_1 C59_1 C60_1 130.2(9) . . ?
C59_1 C60_1 H60_1 119.6 . . ?
C61_1 C60_1 C59_1 120.7(10) . . ?
C61_1 C60_1 H60_1 119.6 . . ?
C56_1 C61_1 H61_1 120.4 . . ?
C60_1 C61_1 C56_1 119.3(9) . . ?
C60_1 C61_1 H61_1 120.4 . . ?
C63_1 C62_1 C58_1 134.5(9) . . ?
C63_1 C62_1 C67_1 118.6(9) . . ?
C67_1 C62_1 C58_1 106.6(8) . . ?
C62_1 C63_1 H63_1 119.8 . . ?
C62_1 C63_1 C64_1 120.4(10) . . ?
C64_1 C63_1 H63_1 119.8 . . ?
C63_1 C64_1 H64_1 120.3 . . ?
C65_1 C64_1 C63_1 119.4(9) . . ?
C65_1 C64_1 H64_1 120.3 . . ?
C64_1 C65_1 H65_1 119.0 . . ?
C66_1 C65_1 C64_1 122.1(10) . . ?
C66_1 C65_1 H65_1 119.0 . . ?
C65_1 C66_1 H66_1 120.8 . . ?
C65_1 C66_1 C67_1 118.4(9) . . ?
C67_1 C66_1 H66_1 120.8 . . ?
C62_1 C67_1 C68_1 108.4(8) . . ?
C66_1 C67_1 C62_1 121.2(8) . . ?
C66_1 C67_1 C68_1 130.1(9) . . ?
C59_1 C68_1 C67_1 109.7(9) . . ?
C59_1 C68_1 C69_1 128.8(12) . . ?
C59_1 C68_1 C69A_1 120(3) . . ?
C67_1 C68_1 C69A_1 130(3) . . ?
C69_1 C68_1 C67_1 121.5(12) . . ?
C70_1 C69_1 C68_1 124.3(13) . . ?
C74_1 C69_1 C68_1 121.9(12) . . ?
C74_1 C69_1 C70_1 113.7(12) . . ?
C69_1 C70_1 Cl8_1 118.1(11) . . ?
C71_1 C70_1 Cl8_1 119.3(12) . . ?
C71_1 C70_1 C69_1 122.6(15) . . ?
C70_1 C71_1 H71_1 120.4 . . ?
C70_1 C71_1 C72_1 119.2(14) . . ?
C72_1 C71_1 H71_1 120.4 . . ?
C71_1 C72_1 H72_1 120.4 . . ?
C73_1 C72_1 C71_1 119.3(13) . . ?
C73_1 C72_1 H72_1 120.4 . . ?
C72_1 C73_1 H73_1 120.2 . . ?
C72_1 C73_1 C74_1 119.7(15) . . ?
C74_1 C73_1 H73_1 120.2 . . ?
C69_1 C74_1 Cl7_1 119.7(10) . . ?
C73_1 C74_1 Cl7_1 114.8(12) . . ?
C73_1 C74_1 C69_1 125.4(13) . . ?
C70A_1 C69A_1 C68_1 119(2) . . ?
C70A_1 C69A_1 C74A_1 113(2) . . ?
C74A_1 C69A_1 C68_1 127(2) . . ?
C69A_1 C70A_1 Cl8A_1 115.7(19) . . ?
C71A_1 C70A_1 Cl8A_1 121(2) . . ?
C71A_1 C70A_1 C69A_1 123(2) . . ?
C70A_1 C71A_1 H71A_1 120.7 . . ?
C70A_1 C71A_1 C72A_1 119(2) . . ?
C72A_1 C71A_1 H71A_1 120.7 . . ?
C71A_1 C72A_1 H72A_1 119.9 . . ?
C73A_1 C72A_1 C71A_1 120(2) . . ?
C73A_1 C72A_1 H72A_1 119.9 . . ?
C72A_1 C73A_1 H73A_1 120.6 . . ?
C72A_1 C73A_1 C74A_1 119(3) . . ?
C74A_1 C73A_1 H73A_1 120.6 . . ?
C69A_1 C74A_1 Cl7A_1 116.7(19) . . ?
C73A_1 C74A_1 Cl7A_1 116(2) . . ?
C73A_1 C74A_1 C69A_1 125(2) . . ?
C33_2 O1_2 C41_2 115.4(8) . . ?
C2_2 C1_2 H1_2 120.9 . . ?
C2_2 C1_2 C6_2 118.2(10) . . ?
C6_2 C1_2 H1_2 120.9 . . ?
C1_2 C2_2 H2_2 118.7 . . ?
C3_2 C2_2 C1_2 122.7(11) . . ?
C3_2 C2_2 H2_2 118.7 . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C2_2 C3_2 C4_2 121.0(11) . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C3_2 C4_2 H4_2 121.0 . . ?
C3_2 C4_2 C5_2 117.9(10) . . ?
C5_2 C4_2 H4_2 121.0 . . ?
C4_2 C5_2 C6_2 120.2(9) . . ?
C4_2 C5_2 C9_2 129.7(10) . . ?
C6_2 C5_2 C9_2 109.9(9) . . ?
C1_2 C6_2 C5_2 119.8(9) . . ?
C1_2 C6_2 C7_2 134.8(10) . . ?
C5_2 C6_2 C7_2 105.3(8) . . ?
C8_2 C7_2 C6_2 106.1(8) . . ?
C19_2 C7_2 C6_2 136.6(9) . . ?
C19_2 C7_2 C8_2 117.2(9) . . ?
C9_2 C8_2 C7_2 110.1(9) . . ?
C9_2 C8_2 C16_2 128.8(10) . . ?
C16_2 C8_2 C7_2 121.2(9) . . ?
C5_2 C9_2 C10_2 123.3(10) . . ?
C8_2 C9_2 C5_2 108.5(9) . . ?
C8_2 C9_2 C10_2 128.2(10) . . ?
C11_2 C10_2 C9_2 122.2(10) . . ?
C11_2 C10_2 C15_2 116.1(10) . . ?
C15_2 C10_2 C9_2 121.5(10) . . ?
C10_2 C11_2 Cl2_2 118.4(8) . . ?
C12_2 C11_2 Cl2_2 116.7(9) . . ?
C12_2 C11_2 C10_2 124.7(11) . . ?
C11_2 C12_2 H12_2 122.1 . . ?
C11_2 C12_2 C13_2 115.8(12) . . ?
C13_2 C12_2 H12_2 122.1 . . ?
C12_2 C13_2 H13_2 118.4 . . ?
C14_2 C13_2 C12_2 123.2(15) . . ?
C14_2 C13_2 H13_2 118.4 . . ?
C13_2 C14_2 H14_2 120.1 . . ?
C13_2 C14_2 C15_2 119.8(14) . . ?
C15_2 C14_2 H14_2 120.1 . . ?
C10_2 C15_2 Cl1_2 119.3(10) . . ?
C14_2 C15_2 Cl1_2 120.4(11) . . ?
C14_2 C15_2 C10_2 120.3(12) . . ?
C8_2 C16_2 H16_2 120.1 . . ?
C17_2 C16_2 C8_2 119.7(10) . . ?
C17_2 C16_2 H16_2 120.1 . . ?
C16_2 C17_2 H17_2 120.3 . . ?
C16_2 C17_2 C18_2 119.4(10) . . ?
C18_2 C17_2 H17_2 120.3 . . ?
C17_2 C18_2 C19_2 121.3(9) . . ?
C26_2 C18_2 C17_2 129.4(10) . . ?
C26_2 C18_2 C19_2 109.2(8) . . ?
C7_2 C19_2 C18_2 120.6(9) . . ?
C7_2 C19_2 C20_2 133.4(9) . . ?
C18_2 C19_2 C20_2 106.0(8) . . ?
C21_2 C20_2 C19_2 133.8(9) . . ?
C21_2 C20_2 C25_2 117.8(9) . . ?
C25_2 C20_2 C19_2 108.2(8) . . ?
C20_2 C21_2 H21_2 119.2 . . ?
C20_2 C21_2 C22_2 121.7(9) . . ?
C22_2 C21_2 H21_2 119.2 . . ?
C21_2 C22_2 C36_2 122.1(8) . . ?
C23_2 C22_2 C21_2 119.7(8) . . ?
C23_2 C22_2 C36_2 118.2(8) . . ?
C22_2 C23_2 C24_2 119.2(8) . . ?
C22_2 C23_2 C33_2 121.4(8) . . ?
C24_2 C23_2 C33_2 119.4(9) . . ?
C23_2 C24_2 H24_2 120.1 . . ?
C25_2 C24_2 C23_2 119.7(9) . . ?
C25_2 C24_2 H24_2 120.1 . . ?
C20_2 C25_2 C26_2 106.8(8) . . ?
C24_2 C25_2 C20_2 121.7(9) . . ?
C24_2 C25_2 C26_2 131.4(9) . . ?
C18_2 C26_2 C25_2 109.6(8) . . ?
C18_2 C26_2 C27_2 126.9(10) . . ?
C18_2 C26_2 C27A_2 126.9(10) . . ?
C25_2 C26_2 C27_2 123.1(9) . . ?
C25_2 C26_2 C27A_2 123.1(9) . . ?
C28_2 C27_2 C26_2 121.1(13) . . ?
C28_2 C27_2 C32_2 119.7(14) . . ?
C32_2 C27_2 C26_2 119.1(12) . . ?
C27_2 C28_2 Cl3_2 120.7(14) . . ?
C27_2 C28_2 C29_2 121.9(16) . . ?
C29_2 C28_2 Cl3_2 117.4(13) . . ?
C28_2 C29_2 H29_2 121.7 . . ?
C30_2 C29_2 C28_2 116.6(16) . . ?
C30_2 C29_2 H29_2 121.7 . . ?
C29_2 C30_2 H30_2 118.9 . . ?
C29_2 C30_2 C31_2 122.3(17) . . ?
C31_2 C30_2 H30_2 118.9 . . ?
C30_2 C31_2 H31_2 118.3 . . ?
C32_2 C31_2 C30_2 123.3(16) . . ?
C32_2 C31_2 H31_2 118.3 . . ?
C27_2 C32_2 Cl4_2 118.0(11) . . ?
C31_2 C32_2 Cl4_2 126.0(13) . . ?
C31_2 C32_2 C27_2 116.0(14) . . ?
C26_2 C27A_2 C32A_2 116.5(14) . . ?
C28A_2 C27A_2 C26_2 132.6(15) . . ?
C28A_2 C27A_2 C32A_2 108.8(18) . . ?
C27A_2 C28A_2 Cl3A_2 115.1(18) . . ?
C27A_2 C28A_2 C29A_2 128(2) . . ?
C29A_2 C28A_2 Cl3A_2 117(2) . . ?
C28A_2 C29A_2 H29A_2 120.9 . . ?
C30A_2 C29A_2 C28A_2 118(2) . . ?
C30A_2 C29A_2 H29A_2 120.9 . . ?
C29A_2 C30A_2 H30A_2 121.6 . . ?
C31A_2 C30A_2 C29A_2 117(3) . . ?
C31A_2 C30A_2 H30A_2 121.6 . . ?
C30A_2 C31A_2 H31A_2 117.4 . . ?
C32A_2 C31A_2 C30A_2 125(2) . . ?
C32A_2 C31A_2 H31A_2 117.4 . . ?
C27A_2 C32A_2 Cl4A_2 119.7(19) . . ?
C31A_2 C32A_2 Cl4A_2 117(2) . . ?
C31A_2 C32A_2 C27A_2 120(2) . . ?
O1_2 C33_2 C23_2 117.7(8) . . ?
O1_2 C33_2 C34_2 121.8(9) . . ?
C34_2 C33_2 C23_2 120.5(9) . . ?
C33_2 C34_2 C35_2 119.5(9) . . ?
C33_2 C34_2 O2A_2 129.8(13) . . ?
O2_2 C34_2 C33_2 117.2(10) . . ?
O2_2 C34_2 C35_2 123.2(9) . . ?
O2A_2 C34_2 C35_2 110.4(12) . . ?
C34_2 C35_2 C40_2 120.9(10) . . ?
C36_2 C35_2 C34_2 121.5(8) . . ?
C36_2 C35_2 C40_2 117.5(9) . . ?
C40A_2 C35_2 C34_2 110(2) . . ?
C40A_2 C35_2 C36_2 127(2) . . ?
C35_2 C36_2 C22_2 118.7(8) . . ?
C35_2 C36_2 C37_2 119.5(8) . . ?
C37_2 C36_2 C22_2 121.9(8) . . ?
C36_2 C37_2 H37_2 119.5 . . ?
C38_2 C37_2 C36_2 121.0(9) . . ?
C38_2 C37_2 H37_2 119.5 . . ?
C37_2 C38_2 C39_2 120.3(10) . . ?
C37_2 C38_2 C39A_2 110.9(14) . . ?
C37_2 C38_2 C57_2 133.0(10) . . ?
C39_2 C38_2 C57_2 106.7(9) . . ?
C57_2 C38_2 C39A_2 115.0(13) . . ?
O1_2 C41_2 H41A_2 110.4 . . ?
O1_2 C41_2 H41B_2 110.4 . . ?
O1_2 C41_2 C42_2 106.7(10) . . ?
O1_2 C41_2 C42A_2 120(2) . . ?
H41A_2 C41_2 H41B_2 108.6 . . ?
C42_2 C41_2 H41A_2 110.4 . . ?
C42_2 C41_2 H41B_2 110.4 . . ?
C41_2 C42_2 H42A_2 107.9 . . ?
C41_2 C42_2 H42B_2 107.9 . . ?
C41_2 C42_2 C43_2 117.6(14) . . ?
H42A_2 C42_2 H42B_2 107.2 . . ?
C43_2 C42_2 H42A_2 107.9 . . ?
C43_2 C42_2 H42B_2 107.9 . . ?
C42_2 C43_2 H43A_2 108.0 . . ?
C42_2 C43_2 H43B_2 108.0 . . ?
C42_2 C43_2 C44_2 117.2(14) . . ?
H43A_2 C43_2 H43B_2 107.2 . . ?
C44_2 C43_2 H43A_2 108.0 . . ?
C44_2 C43_2 H43B_2 108.0 . . ?
C43_2 C44_2 H44A_2 109.5 . . ?
C43_2 C44_2 H44B_2 109.5 . . ?
C43_2 C44_2 H44C_2 109.5 . . ?
H44A_2 C44_2 H44B_2 109.5 . . ?
H44A_2 C44_2 H44C_2 109.5 . . ?
H44B_2 C44_2 H44C_2 109.5 . . ?
C41_2 C42A_2 H42C_2 110.0 . . ?
C41_2 C42A_2 H42D_2 110.0 . . ?
H42C_2 C42A_2 H42D_2 108.4 . . ?
C43A_2 C42A_2 C41_2 108(3) . . ?
C43A_2 C42A_2 H42C_2 110.0 . . ?
C43A_2 C42A_2 H42D_2 110.0 . . ?
C42A_2 C43A_2 H43C_2 107.6 . . ?
C42A_2 C43A_2 H43D_2 107.6 . . ?
C42A_2 C43A_2 C44A_2 119(3) . . ?
H43C_2 C43A_2 H43D_2 107.1 . . ?
C44A_2 C43A_2 H43C_2 107.6 . . ?
C44A_2 C43A_2 H43D_2 107.6 . . ?
C43A_2 C44A_2 H44D_2 109.5 . . ?
C43A_2 C44A_2 H44E_2 109.5 . . ?
C43A_2 C44A_2 H44F_2 109.5 . . ?
H44D_2 C44A_2 H44E_2 109.5 . . ?
H44D_2 C44A_2 H44F_2 109.5 . . ?
H44E_2 C44A_2 H44F_2 109.5 . . ?
C34_2 O2_2 C45_2 112.2(10) . . ?
O2_2 C45_2 H45A_2 110.0 . . ?
O2_2 C45_2 H45B_2 110.0 . . ?
O2_2 C45_2 C46_2 108.5(11) . . ?
H45A_2 C45_2 H45B_2 108.4 . . ?
C46_2 C45_2 H45A_2 110.0 . . ?
C46_2 C45_2 H45B_2 110.0 . . ?
C45_2 C46_2 H46A_2 108.8 . . ?
C45_2 C46_2 H46B_2 108.8 . . ?
H46A_2 C46_2 H46B_2 107.7 . . ?
C47_2 C46_2 C45_2 113.8(11) . . ?
C47_2 C46_2 H46A_2 108.8 . . ?
C47_2 C46_2 H46B_2 108.8 . . ?
C46_2 C47_2 H47A_2 109.3 . . ?
C46_2 C47_2 H47B_2 109.3 . . ?
C46_2 C47_2 C48_2 111.7(12) . . ?
H47A_2 C47_2 H47B_2 107.9 . . ?
C48_2 C47_2 H47A_2 109.3 . . ?
C48_2 C47_2 H47B_2 109.3 . . ?
C47_2 C48_2 H48A_2 109.5 . . ?
C47_2 C48_2 H48B_2 109.5 . . ?
C47_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C34_2 O2A_2 C45A_2 111.7(17) . . ?
O2A_2 C45A_2 H45C_2 110.3 . . ?
O2A_2 C45A_2 H45D_2 110.3 . . ?
O2A_2 C45A_2 C46A_2 106.9(16) . . ?
H45C_2 C45A_2 H45D_2 108.6 . . ?
C46A_2 C45A_2 H45C_2 110.3 . . ?
C46A_2 C45A_2 H45D_2 110.3 . . ?
C45A_2 C46A_2 H46C_2 108.6 . . ?
C45A_2 C46A_2 H46D_2 108.6 . . ?
H46C_2 C46A_2 H46D_2 107.6 . . ?
C47A_2 C46A_2 C45A_2 114.5(18) . . ?
C47A_2 C46A_2 H46C_2 108.6 . . ?
C47A_2 C46A_2 H46D_2 108.6 . . ?
C46A_2 C47A_2 H47C_2 109.2 . . ?
C46A_2 C47A_2 H47D_2 109.2 . . ?
C46A_2 C47A_2 C48A_2 112(2) . . ?
H47C_2 C47A_2 H47D_2 107.9 . . ?
C48A_2 C47A_2 H47C_2 109.2 . . ?
C48A_2 C47A_2 H47D_2 109.2 . . ?
C47A_2 C48A_2 H48D_2 109.5 . . ?
C47A_2 C48A_2 H48E_2 109.5 . . ?
C47A_2 C48A_2 H48F_2 109.5 . . ?
H48D_2 C48A_2 H48E_2 109.5 . . ?
H48D_2 C48A_2 H48F_2 109.5 . . ?
H48E_2 C48A_2 H48F_2 109.5 . . ?
C38_2 C39_2 C49_2 109.2(11) . . ?
C40_2 C39_2 C38_2 120.8(11) . . ?
C40_2 C39_2 C49_2 129.9(13) . . ?
C35_2 C40_2 H40_2 119.5 . . ?
C39_2 C40_2 C35_2 121.0(12) . . ?
C39_2 C40_2 H40_2 119.5 . . ?
C39_2 C49_2 C50_2 124.1(12) . . ?
C56_2 C49_2 C39_2 109.0(12) . . ?
C56_2 C49_2 C50_2 126.9(12) . . ?
C51_2 C50_2 C49_2 120.6(11) . . ?
C55_2 C50_2 C49_2 120.8(11) . . ?
C55_2 C50_2 C51_2 118.6(11) . . ?
C50_2 C51_2 Cl5_2 119.1(9) . . ?
C52_2 C51_2 Cl5_2 122.2(11) . . ?
C52_2 C51_2 C50_2 118.6(12) . . ?
C51_2 C52_2 H52_2 119.3 . . ?
C53_2 C52_2 C51_2 121.4(13) . . ?
C53_2 C52_2 H52_2 119.3 . . ?
C52_2 C53_2 H53_2 119.4 . . ?
C54_2 C53_2 C52_2 121.1(12) . . ?
C54_2 C53_2 H53_2 119.4 . . ?
C53_2 C54_2 H54_2 120.7 . . ?
C53_2 C54_2 C55_2 118.6(13) . . ?
C55_2 C54_2 H54_2 120.7 . . ?
C50_2 C55_2 Cl6_2 120.8(10) . . ?
C50_2 C55_2 C54_2 121.7(12) . . ?
C54_2 C55_2 Cl6_2 117.5(11) . . ?
C49_2 C56_2 C61_2 128.3(12) . . ?
C49_2 C56_2 C57_2 108.2(11) . . ?
C61_2 C56_2 C57_2 123.4(12) . . ?
C61_2 C60_2 H60_2 119.5 . . ?
C61_2 C60_2 C59_2 121.1(12) . . ?
C59_2 C60_2 H60_2 119.5 . . ?
C56_2 C61_2 H61_2 121.2 . . ?
C60_2 C61_2 C56_2 117.6(12) . . ?
C60_2 C61_2 H61_2 121.2 . . ?
C40A_2 C39A_2 C38_2 123(3) . . ?
C40A_2 C39A_2 C49A_2 128(3) . . ?
C49A_2 C39A_2 C38_2 109(2) . . ?
C35_2 C40A_2 C39A_2 115(4) . . ?
C35_2 C40A_2 H40A_2 122.3 . . ?
C39A_2 C40A_2 H40A_2 122.3 . . ?
C39A_2 C49A_2 C50A_2 128(2) . . ?
C56A_2 C49A_2 C39A_2 105(2) . . ?
C56A_2 C49A_2 C50A_2 127(2) . . ?
C51A_2 C50A_2 C49A_2 120(2) . . ?
C55A_2 C50A_2 C49A_2 120(2) . . ?
C55A_2 C50A_2 C51A_2 117.0(19) . . ?
C50A_2 C51A_2 Cl5A_2 119.8(18) . . ?
C52A_2 C51A_2 Cl5A_2 122(2) . . ?
C52A_2 C51A_2 C50A_2 117(2) . . ?
C51A_2 C52A_2 H52A_2 118.9 . . ?
C53A_2 C52A_2 C51A_2 122(3) . . ?
C53A_2 C52A_2 H52A_2 118.9 . . ?
C52A_2 C53A_2 H53A_2 120.6 . . ?
C54A_2 C53A_2 C52A_2 119(3) . . ?
C54A_2 C53A_2 H53A_2 120.6 . . ?
C53A_2 C54A_2 H54A_2 121.5 . . ?
C53A_2 C54A_2 C55A_2 117(2) . . ?
C55A_2 C54A_2 H54A_2 121.5 . . ?
C50A_2 C55A_2 Cl6A_2 119.6(18) . . ?
C50A_2 C55A_2 C54A_2 123(2) . . ?
C54A_2 C55A_2 Cl6A_2 117.1(19) . . ?
C49A_2 C56A_2 C61A_2 129(3) . . ?
C49A_2 C56A_2 C57_2 119(2) . . ?
C61A_2 C56A_2 C57_2 111(2) . . ?
C61A_2 C60A_2 H60A_2 114.7 . . ?
C61A_2 C60A_2 C59_2 131(3) . . ?
C59_2 C60A_2 H60A_2 114.7 . . ?
C56A_2 C61A_2 H61A_2 120.9 . . ?
C60A_2 C61A_2 C56A_2 118(3) . . ?
C60A_2 C61A_2 H61A_2 120.9 . . ?
C38_2 C57_2 C56A_2 90.6(12) . . ?
C56_2 C57_2 C38_2 106.7(10) . . ?
C58_2 C57_2 C38_2 136.0(11) . . ?
C58_2 C57_2 C56_2 117.3(11) . . ?
C58_2 C57_2 C56A_2 130.3(13) . . ?
C57_2 C58_2 C59_2 118.9(11) . . ?
C57_2 C58_2 C62_2 136.6(12) . . ?
C62_2 C58_2 C59_2 104.4(10) . . ?
C60_2 C59_2 C58_2 120.6(11) . . ?
C58_2 C59_2 C60A_2 107.5(14) . . ?
C68_2 C59_2 C60_2 128.3(12) . . ?
C68_2 C59_2 C60A_2 135.8(15) . . ?
C68_2 C59_2 C58_2 111.0(11) . . ?
C63_2 C62_2 C58_2 133.3(12) . . ?
C63_2 C62_2 C67_2 117.6(12) . . ?
C67_2 C62_2 C58_2 108.7(11) . . ?
C62_2 C63_2 H63_2 120.0 . . ?
C62_2 C63_2 C64_2 120.1(12) . . ?
C64_2 C63_2 H63_2 120.0 . . ?
C63_2 C64_2 H64_2 119.9 . . ?
C65_2 C64_2 C63_2 120.2(12) . . ?
C65_2 C64_2 H64_2 119.9 . . ?
C64_2 C65_2 H65_2 120.1 . . ?
C64_2 C65_2 C66_2 119.8(12) . . ?
C66_2 C65_2 H65_2 120.1 . . ?
C65_2 C66_2 H66_2 121.0 . . ?
C67_2 C66_2 C65_2 118.0(13) . . ?
C67_2 C66_2 H66_2 121.0 . . ?
C62_2 C67_2 C68_2 107.5(11) . . ?
C66_2 C67_2 C62_2 124.2(12) . . ?
C66_2 C67_2 C68_2 127.8(12) . . ?
C59_2 C68_2 C67_2 108.2(11) . . ?
C59_2 C68_2 C69_2 125.6(11) . . ?
C67_2 C68_2 C69_2 125.9(11) . . ?
C70_2 C69_2 C68_2 121.2(11) . . ?
C70_2 C69_2 C74_2 117.8(11) . . ?
C74_2 C69_2 C68_2 121.0(11) . . ?
C69_2 C70_2 Cl8_2 120.3(10) . . ?
C69_2 C70_2 C71_2 120.8(12) . . ?
C71_2 C70_2 Cl8_2 119.0(10) . . ?
C70_2 C71_2 H71_2 120.7 . . ?
C72_2 C71_2 C70_2 118.6(13) . . ?
C72_2 C71_2 H71_2 120.7 . . ?
C71_2 C72_2 H72_2 118.6 . . ?
C71_2 C72_2 C73_2 122.7(13) . . ?
C73_2 C72_2 H72_2 118.6 . . ?
C72_2 C73_2 H73_2 121.6 . . ?
C72_2 C73_2 C74_2 116.9(13) . . ?
C74_2 C73_2 H73_2 121.6 . . ?
C69_2 C74_2 Cl7_2 118.5(10) . . ?
C69_2 C74_2 C73_2 123.1(12) . . ?
C73_2 C74_2 Cl7_2 118.4(10) . . ?
C33_3 O1_3 C41_3 114.7(7) . . ?
C34_3 O2_3 C45_3 114.2(8) . . ?
C2_3 C1_3 H1_3 119.2 . . ?
C6_3 C1_3 H1_3 119.2 . . ?
C6_3 C1_3 C2_3 121.6(10) . . ?
C1_3 C2_3 H2_3 120.7 . . ?
C3_3 C2_3 C1_3 118.7(11) . . ?
C3_3 C2_3 H2_3 120.7 . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 C4_3 120.9(12) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 C3_3 119.9(11) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.1(10) . . ?
C4_3 C5_3 C9_3 130.0(10) . . ?
C6_3 C5_3 C9_3 109.9(9) . . ?
C1_3 C6_3 C5_3 118.6(9) . . ?
C1_3 C6_3 C7_3 135.4(10) . . ?
C5_3 C6_3 C7_3 105.8(8) . . ?
C6_3 C7_3 C8_3 107.9(8) . . ?
C19_3 C7_3 C6_3 136.3(9) . . ?
C19_3 C7_3 C8_3 115.8(9) . . ?
C9_3 C8_3 C7_3 107.3(9) . . ?
C9_3 C8_3 C16_3 130.5(10) . . ?
C16_3 C8_3 C7_3 122.1(9) . . ?
C5_3 C9_3 C10_3 124.7(10) . . ?
C5_3 C9_3 C10A_3 124.7(10) . . ?
C8_3 C9_3 C5_3 108.9(9) . . ?
C8_3 C9_3 C10_3 126.3(10) . . ?
C8_3 C9_3 C10A_3 126.3(10) . . ?
C11_3 C10_3 C9_3 121.7(12) . . ?
C11_3 C10_3 C15_3 120.2(14) . . ?
C15_3 C10_3 C9_3 116.8(13) . . ?
C10_3 C11_3 Cl2_3 120.4(11) . . ?
C10_3 C11_3 C12_3 116.3(14) . . ?
C12_3 C11_3 Cl2_3 121.7(13) . . ?
C11_3 C12_3 H12_3 118.9 . . ?
C13_3 C12_3 C11_3 122.2(18) . . ?
C13_3 C12_3 H12_3 118.9 . . ?
C12_3 C13_3 H13_3 119.4 . . ?
C12_3 C13_3 C14_3 121.2(19) . . ?
C14_3 C13_3 H13_3 119.4 . . ?
C13_3 C14_3 H14_3 122.0 . . ?
C13_3 C14_3 C15_3 115.9(19) . . ?
C15_3 C14_3 H14_3 122.0 . . ?
C10_3 C15_3 Cl1_3 123.1(15) . . ?
C10_3 C15_3 C14_3 123.0(18) . . ?
C14_3 C15_3 Cl1_3 113.8(15) . . ?
C11A_3 C10A_3 C9_3 121.7(12) . . ?
C11A_3 C10A_3 C15A_3 109.7(14) . . ?
C15A_3 C10A_3 C9_3 128.1(14) . . ?
C10A_3 C11A_3 Cl2A_3 118.7(11) . . ?
C10A_3 C11A_3 C12A_3 129.0(15) . . ?
C12A_3 C11A_3 Cl2A_3 111.8(13) . . ?
C11A_3 C12A_3 H12A_3 121.7 . . ?
C13A_3 C12A_3 C11A_3 116.6(18) . . ?
C13A_3 C12A_3 H12A_3 121.7 . . ?
C12A_3 C13A_3 H13A_3 120.3 . . ?
C12A_3 C13A_3 C14A_3 119(2) . . ?
C14A_3 C13A_3 H13A_3 120.3 . . ?
C13A_3 C14A_3 H14A_3 120.7 . . ?
C13A_3 C14A_3 C15A_3 119(2) . . ?
C15A_3 C14A_3 H14A_3 120.7 . . ?
C10A_3 C15A_3 Cl1A_3 111.8(14) . . ?
C10A_3 C15A_3 C14A_3 126.0(19) . . ?
C14A_3 C15A_3 Cl1A_3 122.1(16) . . ?
C8_3 C16_3 H16_3 119.5 . . ?
C17_3 C16_3 C8_3 120.9(11) . . ?
C17_3 C16_3 H16_3 119.5 . . ?
C16_3 C17_3 H17_3 120.1 . . ?
C16_3 C17_3 C18_3 119.9(11) . . ?
C18_3 C17_3 H17_3 120.1 . . ?
C19_3 C18_3 C17_3 121.3(9) . . ?
C26_3 C18_3 C17_3 128.1(10) . . ?
C26_3 C18_3 C19_3 110.5(9) . . ?
C7_3 C19_3 C18_3 119.6(9) . . ?
C7_3 C19_3 C20_3 133.8(9) . . ?
C18_3 C19_3 C20_3 106.6(8) . . ?
C21_3 C20_3 C19_3 134.2(9) . . ?
C21_3 C20_3 C25_3 119.6(9) . . ?
C25_3 C20_3 C19_3 106.0(8) . . ?
C20_3 C21_3 H21_3 119.5 . . ?
C20_3 C21_3 C22_3 120.9(9) . . ?
C22_3 C21_3 H21_3 119.5 . . ?
C23_3 C22_3 C21_3 117.9(8) . . ?
C36_3 C22_3 C21_3 121.6(8) . . ?
C36_3 C22_3 C23_3 120.5(8) . . ?
C24_3 C23_3 C22_3 120.4(8) . . ?
C24_3 C23_3 C33_3 120.0(8) . . ?
C33_3 C23_3 C22_3 119.6(8) . . ?
C23_3 C24_3 H24_3 120.5 . . ?
C25_3 C24_3 C23_3 118.9(9) . . ?
C25_3 C24_3 H24_3 120.5 . . ?
C20_3 C25_3 C26_3 109.0(8) . . ?
C24_3 C25_3 C20_3 121.8(8) . . ?
C24_3 C25_3 C26_3 129.1(9) . . ?
C18_3 C26_3 C25_3 107.8(8) . . ?
C18_3 C26_3 C27_3 129.0(9) . . ?
C18_3 C26_3 C27A_3 129.0(9) . . ?
C25_3 C26_3 C27_3 122.9(9) . . ?
C25_3 C26_3 C27A_3 122.9(9) . . ?
C28_3 C27_3 C26_3 125.8(12) . . ?
C32_3 C27_3 C26_3 120.9(11) . . ?
C32_3 C27_3 C28_3 112.4(12) . . ?
C27_3 C28_3 Cl4_3 116.6(12) . . ?
C29_3 C28_3 Cl4_3 117.7(12) . . ?
C29_3 C28_3 C27_3 125.7(14) . . ?
C28_3 C29_3 H29_3 121.4 . . ?
C30_3 C29_3 C28_3 117.1(16) . . ?
C30_3 C29_3 H29_3 121.4 . . ?
C29_3 C30_3 H30_3 119.2 . . ?
C29_3 C30_3 C31_3 121.5(17) . . ?
C31_3 C30_3 H30_3 119.2 . . ?
C30_3 C31_3 H31_3 121.3 . . ?
C30_3 C31_3 C32_3 117.4(16) . . ?
C32_3 C31_3 H31_3 121.3 . . ?
C27_3 C32_3 Cl3_3 120.2(10) . . ?
C27_3 C32_3 C31_3 123.6(13) . . ?
C31_3 C32_3 Cl3_3 113.2(11) . . ?
C28A_3 C27A_3 C26_3 124.6(12) . . ?
C32A_3 C27A_3 C26_3 120.9(11) . . ?
C32A_3 C27A_3 C28A_3 114.1(13) . . ?
C27A_3 C28A_3 Cl4A_3 118.3(13) . . ?
C29A_3 C28A_3 Cl4A_3 119.4(14) . . ?
C29A_3 C28A_3 C27A_3 122.3(16) . . ?
C28A_3 C29A_3 H29A_3 120.6 . . ?
C30A_3 C29A_3 C28A_3 118.8(19) . . ?
C30A_3 C29A_3 H29A_3 120.6 . . ?
C29A_3 C30A_3 H30A_3 118.7 . . ?
C29A_3 C30A_3 C31A_3 123(2) . . ?
C31A_3 C30A_3 H30A_3 118.7 . . ?
C30A_3 C31A_3 H31A_3 122.8 . . ?
C32A_3 C31A_3 C30A_3 114.4(18) . . ?
C32A_3 C31A_3 H31A_3 122.8 . . ?
C27A_3 C32A_3 Cl3A_3 116.5(10) . . ?
C31A_3 C32A_3 Cl3A_3 116.2(12) . . ?
C31A_3 C32A_3 C27A_3 124.5(14) . . ?
O1_3 C33_3 C23_3 116.5(8) . . ?
O1_3 C33_3 C34_3 123.0(8) . . ?
C34_3 C33_3 C23_3 120.5(9) . . ?
O2_3 C34_3 C33_3 121.6(8) . . ?
O2_3 C34_3 C35_3 116.9(8) . . ?
C33_3 C34_3 C35_3 121.6(9) . . ?
C34_3 C35_3 C36_3 119.2(8) . . ?
C34_3 C35_3 C40A_3 126.9(18) . . ?
C36_3 C35_3 C40A_3 113.0(17) . . ?
C40_3 C35_3 C34_3 118.8(10) . . ?
C40_3 C35_3 C36_3 121.9(10) . . ?
C22_3 C36_3 C35_3 118.5(8) . . ?
C37_3 C36_3 C22_3 124.1(9) . . ?
C37_3 C36_3 C35_3 117.4(8) . . ?
C36_3 C37_3 H37_3 118.7 . . ?
C38_3 C37_3 C36_3 122.7(10) . . ?
C38_3 C37_3 H37_3 118.7 . . ?
C37_3 C38_3 C39_3 116.6(10) . . ?
C37_3 C38_3 C57_3 136.1(11) . . ?
C39A_3 C38_3 C37_3 125.7(16) . . ?
C39A_3 C38_3 C57_3 97.7(15) . . ?
C57_3 C38_3 C39_3 106.5(10) . . ?
O1_3 C41_3 H41A_3 109.9 . . ?
O1_3 C41_3 H41B_3 109.9 . . ?
O1_3 C41_3 C42_3 108.7(9) . . ?
H41A_3 C41_3 H41B_3 108.3 . . ?
C42_3 C41_3 H41A_3 109.9 . . ?
C42_3 C41_3 H41B_3 109.9 . . ?
C41_3 C42_3 H42A_3 108.4 . . ?
C41_3 C42_3 H42B_3 108.4 . . ?
C41_3 C42_3 C43_3 115.3(10) . . ?
H42A_3 C42_3 H42B_3 107.5 . . ?
C43_3 C42_3 H42A_3 108.4 . . ?
C43_3 C42_3 H42B_3 108.4 . . ?
C42_3 C43_3 H43A_3 108.8 . . ?
C42_3 C43_3 H43B_3 108.8 . . ?
H43A_3 C43_3 H43B_3 107.7 . . ?
C44_3 C43_3 C42_3 113.8(11) . . ?
C44_3 C43_3 H43A_3 108.8 . . ?
C44_3 C43_3 H43B_3 108.8 . . ?
C43_3 C44_3 H44A_3 109.5 . . ?
C43_3 C44_3 H44B_3 109.5 . . ?
C43_3 C44_3 H44C_3 109.5 . . ?
H44A_3 C44_3 H44B_3 109.5 . . ?
H44A_3 C44_3 H44C_3 109.5 . . ?
H44B_3 C44_3 H44C_3 109.5 . . ?
O2_3 C45_3 H45A_3 110.3 . . ?
O2_3 C45_3 H45B_3 110.3 . . ?
O2_3 C45_3 C46_3 107.0(9) . . ?
H45A_3 C45_3 H45B_3 108.6 . . ?
C46_3 C45_3 H45A_3 110.3 . . ?
C46_3 C45_3 H45B_3 110.3 . . ?
C45_3 C46_3 H46A_3 109.1 . . ?
C45_3 C46_3 H46B_3 109.1 . . ?
H46A_3 C46_3 H46B_3 107.8 . . ?
C47_3 C46_3 C45_3 112.6(9) . . ?
C47_3 C46_3 H46A_3 109.1 . . ?
C47_3 C46_3 H46B_3 109.1 . . ?
C46_3 C47_3 H47A_3 109.1 . . ?
C46_3 C47_3 H47B_3 109.1 . . ?
C46_3 C47_3 C48_3 112.5(10) . . ?
H47A_3 C47_3 H47B_3 107.8 . . ?
C48_3 C47_3 H47A_3 109.1 . . ?
C48_3 C47_3 H47B_3 109.1 . . ?
C47_3 C48_3 H48A_3 109.5 . . ?
C47_3 C48_3 H48B_3 109.5 . . ?
C47_3 C48_3 H48C_3 109.5 . . ?
H48A_3 C48_3 H48B_3 109.5 . . ?
H48A_3 C48_3 H48C_3 109.5 . . ?
H48B_3 C48_3 H48C_3 109.5 . . ?
C40_3 C39_3 C38_3 122.4(12) . . ?
C40_3 C39_3 C49_3 129.9(13) . . ?
C49_3 C39_3 C38_3 107.7(11) . . ?
C35_3 C40_3 H40_3 121.0 . . ?
C39_3 C40_3 C35_3 118.1(13) . . ?
C39_3 C40_3 H40_3 121.0 . . ?
C39_3 C49_3 C50_3 120.8(13) . . ?
C56_3 C49_3 C39_3 109.6(12) . . ?
C56_3 C49_3 C50_3 129.4(13) . . ?
C51_3 C50_3 C49_3 122.7(14) . . ?
C55_3 C50_3 C49_3 122.2(14) . . ?
C55_3 C50_3 C51_3 115.0(13) . . ?
C50_3 C51_3 Cl6_3 117.9(11) . . ?
C52_3 C51_3 Cl6_3 119.5(12) . . ?
C52_3 C51_3 C50_3 122.5(14) . . ?
C51_3 C52_3 H52_3 120.3 . . ?
C53_3 C52_3 C51_3 119.4(14) . . ?
C53_3 C52_3 H52_3 120.3 . . ?
C52_3 C53_3 H53_3 119.1 . . ?
C52_3 C53_3 C54_3 121.8(13) . . ?
C54_3 C53_3 H53_3 119.1 . . ?
C53_3 C54_3 H54_3 121.4 . . ?
C53_3 C54_3 C55_3 117.1(14) . . ?
C55_3 C54_3 H54_3 121.4 . . ?
C50_3 C55_3 Cl5_3 120.2(11) . . ?
C50_3 C55_3 C54_3 123.8(14) . . ?
C54_3 C55_3 Cl5_3 115.9(12) . . ?
C49_3 C56_3 C61_3 130.1(13) . . ?
C49_3 C56_3 C57_3 109.9(12) . . ?
C61_3 C56_3 C57_3 120.0(12) . . ?
C61_3 C60_3 H60_3 119.9 . . ?
C61_3 C60_3 C59_3 120.1(13) . . ?
C59_3 C60_3 H60_3 119.9 . . ?
C56_3 C61_3 H61_3 119.3 . . ?
C60_3 C61_3 C56_3 121.4(13) . . ?
C60_3 C61_3 H61_3 119.3 . . ?
C38_3 C39A_3 C40A_3 116(3) . . ?
C38_3 C39A_3 C49A_3 112(2) . . ?
C40A_3 C39A_3 C49A_3 131(3) . . ?
C35_3 C40A_3 H40A_3 118.6 . . ?
C39A_3 C40A_3 C35_3 123(4) . . ?
C39A_3 C40A_3 H40A_3 118.6 . . ?
C39A_3 C49A_3 C50A_3 123(2) . . ?
C56A_3 C49A_3 C39A_3 111(2) . . ?
C56A_3 C49A_3 C50A_3 125(2) . . ?
C51A_3 C50A_3 C49A_3 123(2) . . ?
C55A_3 C50A_3 C49A_3 121(2) . . ?
C55A_3 C50A_3 C51A_3 115.3(19) . . ?
C50A_3 C51A_3 Cl6A_3 117.5(18) . . ?
C52A_3 C51A_3 Cl6A_3 120(2) . . ?
C52A_3 C51A_3 C50A_3 122(2) . . ?
C51A_3 C52A_3 H52A_3 120.5 . . ?
C53A_3 C52A_3 C51A_3 119(2) . . ?
C53A_3 C52A_3 H52A_3 120.5 . . ?
C52A_3 C53A_3 H53A_3 119.0 . . ?
C54A_3 C53A_3 C52A_3 122(2) . . ?
C54A_3 C53A_3 H53A_3 119.0 . . ?
C53A_3 C54A_3 H54A_3 121.3 . . ?
C53A_3 C54A_3 C55A_3 117(2) . . ?
C55A_3 C54A_3 H54A_3 121.3 . . ?
C50A_3 C55A_3 Cl5A_3 121.1(18) . . ?
C50A_3 C55A_3 C54A_3 123(2) . . ?
C54A_3 C55A_3 Cl5A_3 115(2) . . ?
C49A_3 C56A_3 C61A_3 128(3) . . ?
C57_3 C56A_3 C49A_3 99(2) . . ?
C57_3 C56A_3 C61A_3 133(2) . . ?
C61A_3 C60A_3 H60A_3 127.3 . . ?
C59_3 C60A_3 H60A_3 127.3 . . ?
C59_3 C60A_3 C61A_3 105(3) . . ?
C56A_3 C61A_3 H61A_3 119.1 . . ?
C60A_3 C61A_3 C56A_3 122(3) . . ?
C60A_3 C61A_3 H61A_3 119.1 . . ?
C38_3 C57_3 C56_3 106.1(10) . . ?
C56A_3 C57_3 C38_3 120.4(15) . . ?
C56A_3 C57_3 C58_3 101.1(16) . . ?
C58_3 C57_3 C38_3 134.9(11) . . ?
C58_3 C57_3 C56_3 119.0(11) . . ?
C57_3 C58_3 C59_3 119.8(11) . . ?
C57_3 C58_3 C62_3 134.1(11) . . ?
C59_3 C58_3 C62_3 106.0(10) . . ?
C60A_3 C59_3 C58_3 129.4(18) . . ?
C60A_3 C59_3 C68_3 112.0(18) . . ?
C58_3 C59_3 C60_3 119.4(11) . . ?
C68_3 C59_3 C60_3 129.5(12) . . ?
C68_3 C59_3 C58_3 110.9(11) . . ?
C63_3 C62_3 C58_3 135.2(12) . . ?
C63_3 C62_3 C67_3 118.2(11) . . ?
C67_3 C62_3 C58_3 106.3(10) . . ?
C62_3 C63_3 H63_3 119.8 . . ?
C64_3 C63_3 C62_3 120.5(12) . . ?
C64_3 C63_3 H63_3 119.8 . . ?
C63_3 C64_3 H64_3 119.3 . . ?
C63_3 C64_3 C65_3 121.4(13) . . ?
C65_3 C64_3 H64_3 119.3 . . ?
C64_3 C65_3 H65_3 120.7 . . ?
C66_3 C65_3 C64_3 118.7(13) . . ?
C66_3 C65_3 H65_3 120.7 . . ?
C65_3 C66_3 H66_3 120.0 . . ?
C67_3 C66_3 C65_3 119.9(12) . . ?
C67_3 C66_3 H66_3 120.0 . . ?
C62_3 C67_3 C68_3 109.1(10) . . ?
C66_3 C67_3 C62_3 121.0(11) . . ?
C66_3 C67_3 C68_3 129.9(11) . . ?
C59_3 C68_3 C67_3 107.6(11) . . ?
C59_3 C68_3 C69_3 129.7(11) . . ?
C67_3 C68_3 C69_3 122.3(10) . . ?
C70_3 C69_3 C68_3 122.8(10) . . ?
C70_3 C69_3 C74_3 116.6(10) . . ?
C74_3 C69_3 C68_3 120.5(10) . . ?
C69_3 C70_3 Cl8_3 118.4(9) . . ?
C69_3 C70_3 C71_3 121.2(11) . . ?
C71_3 C70_3 Cl8_3 120.3(9) . . ?
C70_3 C71_3 H71_3 119.3 . . ?
C72_3 C71_3 C70_3 121.4(12) . . ?
C72_3 C71_3 H71_3 119.3 . . ?
C71_3 C72_3 H72_3 120.4 . . ?
C71_3 C72_3 C73_3 119.3(12) . . ?
C73_3 C72_3 H72_3 120.4 . . ?
C72_3 C73_3 H73_3 120.7 . . ?
C74_3 C73_3 C72_3 118.5(11) . . ?
C74_3 C73_3 H73_3 120.7 . . ?
C69_3 C74_3 Cl7_3 118.6(9) . . ?
C73_3 C74_3 Cl7_3 118.3(9) . . ?
C73_3 C74_3 C69_3 122.9(11) . . ?
C33_4 O1_4 C41_4 119.3(9) . . ?
C33_4 O1_4 C41A_4 109.5(14) . . ?
C34_4 O2_4 C45_4 114.7(8) . . ?
C2_4 C1_4 H1_4 120.4 . . ?
C2_4 C1_4 C6_4 119.1(10) . . ?
C6_4 C1_4 H1_4 120.4 . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C1_4 C2_4 C3_4 120.9(10) . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C2_4 C3_4 C4_4 120.1(11) . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C5_4 C4_4 C3_4 119.4(11) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 120.7(10) . . ?
C4_4 C5_4 C9_4 129.7(10) . . ?
C6_4 C5_4 C9_4 108.8(9) . . ?
C1_4 C6_4 C7_4 133.7(10) . . ?
C5_4 C6_4 C1_4 119.7(10) . . ?
C5_4 C6_4 C7_4 106.4(9) . . ?
C8_4 C7_4 C6_4 106.8(8) . . ?
C19_4 C7_4 C6_4 135.8(10) . . ?
C19_4 C7_4 C8_4 117.3(9) . . ?
C9_4 C8_4 C7_4 108.4(9) . . ?
C9_4 C8_4 C16_4 129.0(10) . . ?
C16_4 C8_4 C7_4 122.6(9) . . ?
C5_4 C9_4 C10_4 124.3(13) . . ?
C5_4 C9_4 C10A_4 123(3) . . ?
C8_4 C9_4 C5_4 109.3(9) . . ?
C8_4 C9_4 C10_4 126.2(13) . . ?
C8_4 C9_4 C10A_4 127(3) . . ?
C11_4 C10_4 C9_4 122.3(12) . . ?
C15_4 C10_4 C9_4 123.1(12) . . ?
C15_4 C10_4 C11_4 114.1(12) . . ?
C10_4 C11_4 Cl2_4 119.1(10) . . ?
C12_4 C11_4 Cl2_4 118.4(11) . . ?
C12_4 C11_4 C10_4 122.5(13) . . ?
C11_4 C12_4 H12_4 119.8 . . ?
C13_4 C12_4 C11_4 120.4(14) . . ?
C13_4 C12_4 H12_4 119.8 . . ?
C12_4 C13_4 H13_4 119.3 . . ?
C12_4 C13_4 C14_4 121.3(14) . . ?
C14_4 C13_4 H13_4 119.3 . . ?
C13_4 C14_4 H14_4 121.5 . . ?
C13_4 C14_4 C15_4 117.1(14) . . ?
C15_4 C14_4 H14_4 121.5 . . ?
C10_4 C15_4 Cl1_4 117.1(10) . . ?
C10_4 C15_4 C14_4 124.5(14) . . ?
C14_4 C15_4 Cl1_4 118.3(12) . . ?
C11A_4 C10A_4 C9_4 114(2) . . ?
C15A_4 C10A_4 C9_4 123(3) . . ?
C15A_4 C10A_4 C11A_4 116(2) . . ?
C10A_4 C11A_4 Cl2A_4 119(2) . . ?
C10A_4 C11A_4 C12A_4 121(2) . . ?
C12A_4 C11A_4 Cl2A_4 120(2) . . ?
C11A_4 C12A_4 H12A_4 120.0 . . ?
C13A_4 C12A_4 C11A_4 120(2) . . ?
C13A_4 C12A_4 H12A_4 120.0 . . ?
C12A_4 C13A_4 H13A_4 118.5 . . ?
C12A_4 C13A_4 C14A_4 123(2) . . ?
C14A_4 C13A_4 H13A_4 118.5 . . ?
C13A_4 C14A_4 H14A_4 122.3 . . ?
C13A_4 C14A_4 C15A_4 115(2) . . ?
C15A_4 C14A_4 H14A_4 122.3 . . ?
C10A_4 C15A_4 Cl1A_4 117.8(19) . . ?
C10A_4 C15A_4 C14A_4 124(2) . . ?
C14A_4 C15A_4 Cl1A_4 118(2) . . ?
C8_4 C16_4 H16_4 119.7 . . ?
C17_4 C16_4 C8_4 120.5(9) . . ?
C17_4 C16_4 H16_4 119.7 . . ?
C16_4 C17_4 H17_4 120.9 . . ?
C16_4 C17_4 C18_4 118.2(9) . . ?
C18_4 C17_4 H17_4 120.9 . . ?
C17_4 C18_4 C19_4 122.0(9) . . ?
C26_4 C18_4 C17_4 126.5(9) . . ?
C26_4 C18_4 C19_4 111.5(9) . . ?
C7_4 C19_4 C18_4 119.1(9) . . ?
C7_4 C19_4 C20_4 135.4(9) . . ?
C18_4 C19_4 C20_4 105.4(8) . . ?
C21_4 C20_4 C19_4 132.8(9) . . ?
C25_4 C20_4 C19_4 107.8(8) . . ?
C25_4 C20_4 C21_4 119.3(8) . . ?
C20_4 C21_4 H21_4 120.4 . . ?
C22_4 C21_4 C20_4 119.2(9) . . ?
C22_4 C21_4 H21_4 120.4 . . ?
C21_4 C22_4 C36_4 120.3(8) . . ?
C23_4 C22_4 C21_4 119.5(8) . . ?
C23_4 C22_4 C36_4 120.2(8) . . ?
C22_4 C23_4 C24_4 120.3(9) . . ?
C22_4 C23_4 C33_4 119.4(8) . . ?
C24_4 C23_4 C33_4 120.2(9) . . ?
C23_4 C24_4 H24_4 120.2 . . ?
C25_4 C24_4 C23_4 119.6(9) . . ?
C25_4 C24_4 H24_4 120.2 . . ?
C20_4 C25_4 C26_4 108.5(8) . . ?
C24_4 C25_4 C20_4 121.9(8) . . ?
C24_4 C25_4 C26_4 129.6(9) . . ?
C18_4 C26_4 C25_4 106.7(8) . . ?
C18_4 C26_4 C27_4 128.7(9) . . ?
C27_4 C26_4 C25_4 124.6(8) . . ?
C28_4 C27_4 C26_4 122.5(9) . . ?
C32_4 C27_4 C26_4 121.7(9) . . ?
C32_4 C27_4 C28_4 115.8(9) . . ?
C27_4 C28_4 Cl3_4 118.2(8) . . ?
C29_4 C28_4 Cl3_4 120.6(9) . . ?
C29_4 C28_4 C27_4 121.2(10) . . ?
C28_4 C29_4 H29_4 119.6 . . ?
C28_4 C29_4 C30_4 120.7(12) . . ?
C30_4 C29_4 H29_4 119.6 . . ?
C29_4 C30_4 H30_4 119.5 . . ?
C29_4 C30_4 C31_4 121.1(13) . . ?
C31_4 C30_4 H30_4 119.5 . . ?
C30_4 C31_4 H31_4 120.8 . . ?
C30_4 C31_4 C32_4 118.4(12) . . ?
C32_4 C31_4 H31_4 120.8 . . ?
C27_4 C32_4 Cl4_4 118.5(8) . . ?
C31_4 C32_4 Cl4_4 118.6(8) . . ?
C31_4 C32_4 C27_4 122.8(10) . . ?
O1_4 C33_4 C23_4 117.1(8) . . ?
C34_4 C33_4 O1_4 122.2(8) . . ?
C34_4 C33_4 C23_4 120.5(9) . . ?
O2_4 C34_4 C35_4 116.6(8) . . ?
C33_4 C34_4 O2_4 121.1(9) . . ?
C33_4 C34_4 C35_4 122.2(9) . . ?
C36_4 C35_4 C34_4 119.1(8) . . ?
C40_4 C35_4 C34_4 121.7(9) . . ?
C40_4 C35_4 C36_4 119.1(9) . . ?
C35_4 C36_4 C22_4 118.4(8) . . ?
C37_4 C36_4 C22_4 121.9(8) . . ?
C37_4 C36_4 C35_4 119.6(8) . . ?
C36_4 C37_4 H37_4 119.6 . . ?
C38_4 C37_4 C36_4 120.8(9) . . ?
C38_4 C37_4 H37_4 119.6 . . ?
C37_4 C38_4 C39_4 119.7(9) . . ?
C37_4 C38_4 C57_4 133.4(9) . . ?
C39_4 C38_4 C57_4 106.5(8) . . ?
C40_4 C39_4 C38_4 120.4(9) . . ?
C40_4 C39_4 C49_4 130.9(10) . . ?
C49_4 C39_4 C38_4 108.7(9) . . ?
C35_4 C40_4 H40_4 120.0 . . ?
C39_4 C40_4 C35_4 120.0(9) . . ?
C39_4 C40_4 H40_4 120.0 . . ?
O1_4 C41_4 H41A_4 109.4 . . ?
O1_4 C41_4 H41B_4 109.4 . . ?
O1_4 C41_4 C42_4 111.0(13) . . ?
H41A_4 C41_4 H41B_4 108.0 . . ?
C42_4 C41_4 H41A_4 109.4 . . ?
C42_4 C41_4 H41B_4 109.4 . . ?
C41_4 C42_4 H42A_4 108.5 . . ?
C41_4 C42_4 H42B_4 108.5 . . ?
H42A_4 C42_4 H42B_4 107.5 . . ?
C43_4 C42_4 C41_4 115.1(13) . . ?
C43_4 C42_4 H42A_4 108.5 . . ?
C43_4 C42_4 H42B_4 108.5 . . ?
C42_4 C43_4 H43A_4 108.6 . . ?
C42_4 C43_4 H43B_4 108.6 . . ?
H43A_4 C43_4 H43B_4 107.6 . . ?
C44_4 C43_4 C42_4 114.7(13) . . ?
C44_4 C43_4 H43A_4 108.6 . . ?
C44_4 C43_4 H43B_4 108.6 . . ?
C43_4 C44_4 H44A_4 109.5 . . ?
C43_4 C44_4 H44B_4 109.5 . . ?
C43_4 C44_4 H44C_4 109.5 . . ?
H44A_4 C44_4 H44B_4 109.5 . . ?
H44A_4 C44_4 H44C_4 109.5 . . ?
H44B_4 C44_4 H44C_4 109.5 . . ?
O1_4 C41A_4 H41C_4 111.4 . . ?
O1_4 C41A_4 H41D_4 111.4 . . ?
H41C_4 C41A_4 H41D_4 109.3 . . ?
C42A_4 C41A_4 O1_4 102(3) . . ?
C42A_4 C41A_4 H41C_4 111.4 . . ?
C42A_4 C41A_4 H41D_4 111.4 . . ?
C41A_4 C42A_4 H42C_4 107.7 . . ?
C41A_4 C42A_4 H42D_4 107.7 . . ?
H42C_4 C42A_4 H42D_4 107.1 . . ?
C43A_4 C42A_4 C41A_4 119(2) . . ?
C43A_4 C42A_4 H42C_4 107.7 . . ?
C43A_4 C42A_4 H42D_4 107.7 . . ?
C42A_4 C43A_4 H43C_4 108.7 . . ?
C42A_4 C43A_4 H43D_4 108.7 . . ?
C42A_4 C43A_4 C44A_4 114(3) . . ?
H43C_4 C43A_4 H43D_4 107.6 . . ?
C44A_4 C43A_4 H43C_4 108.7 . . ?
C44A_4 C43A_4 H43D_4 108.7 . . ?
C43A_4 C44A_4 H44D_4 109.5 . . ?
C43A_4 C44A_4 H44E_4 109.5 . . ?
C43A_4 C44A_4 H44F_4 109.5 . . ?
H44D_4 C44A_4 H44E_4 109.5 . . ?
H44D_4 C44A_4 H44F_4 109.5 . . ?
H44E_4 C44A_4 H44F_4 109.5 . . ?
O2_4 C45_4 H45A_4 110.0 . . ?
O2_4 C45_4 H45B_4 110.0 . . ?
O2_4 C45_4 C46_4 108.5(9) . . ?
H45A_4 C45_4 H45B_4 108.4 . . ?
C46_4 C45_4 H45A_4 110.0 . . ?
C46_4 C45_4 H45B_4 110.0 . . ?
C45_4 C46_4 H46A_4 107.6 . . ?
C45_4 C46_4 H46B_4 107.6 . . ?
C45_4 C46_4 C47_4 118.8(11) . . ?
H46A_4 C46_4 H46B_4 107.1 . . ?
C47_4 C46_4 H46A_4 107.6 . . ?
C47_4 C46_4 H46B_4 107.6 . . ?
C46_4 C47_4 H47A_4 109.5 . . ?
C46_4 C47_4 H47B_4 109.5 . . ?
H47A_4 C47_4 H47B_4 108.1 . . ?
C48_4 C47_4 C46_4 110.8(12) . . ?
C48_4 C47_4 H47A_4 109.5 . . ?
C48_4 C47_4 H47B_4 109.5 . . ?
C47_4 C48_4 H48A_4 109.5 . . ?
C47_4 C48_4 H48B_4 109.5 . . ?
C47_4 C48_4 H48C_4 109.5 . . ?
H48A_4 C48_4 H48B_4 109.5 . . ?
H48A_4 C48_4 H48C_4 109.5 . . ?
H48B_4 C48_4 H48C_4 109.5 . . ?
C39_4 C49_4 C50_4 127.6(11) . . ?
C39_4 C49_4 C50A_4 116.3(11) . . ?
C56_4 C49_4 C39_4 109.9(10) . . ?
C56_4 C49_4 C50_4 119.8(11) . . ?
C56_4 C49_4 C50A_4 131.5(12) . . ?
C51_4 C50_4 C49_4 114.8(10) . . ?
C51_4 C50_4 C55_4 120.0 . . ?
C55_4 C50_4 C49_4 124.9(10) . . ?
C50_4 C51_4 Cl5_4 118.9(9) . . ?
C52_4 C51_4 Cl5_4 121.1(9) . . ?
C52_4 C51_4 C50_4 120.0 . . ?
C51_4 C52_4 H52_4 120.0 . . ?
C51_4 C52_4 C53_4 120.0 . . ?
C53_4 C52_4 H52_4 120.0 . . ?
C52_4 C53_4 H53_4 120.0 . . ?
C54_4 C53_4 C52_4 120.0 . . ?
C54_4 C53_4 H53_4 120.0 . . ?
C53_4 C54_4 H54_4 120.0 . . ?
C53_4 C54_4 C55_4 120.0 . . ?
C55_4 C54_4 H54_4 120.0 . . ?
C50_4 C55_4 Cl6_4 122.5(9) . . ?
C54_4 C55_4 Cl6_4 117.4(9) . . ?
C54_4 C55_4 C50_4 120.0 . . ?
C51A_4 C50A_4 C49_4 125.4(10) . . ?
C51A_4 C50A_4 C55A_4 120.0 . . ?
C55A_4 C50A_4 C49_4 114.6(10) . . ?
C50A_4 C51A_4 Cl5A_4 121.9(9) . . ?
C52A_4 C51A_4 Cl5A_4 118.1(9) . . ?
C52A_4 C51A_4 C50A_4 120.0 . . ?
C51A_4 C52A_4 H52A_4 120.0 . . ?
C53A_4 C52A_4 C51A_4 120.0 . . ?
C53A_4 C52A_4 H52A_4 120.0 . . ?
C52A_4 C53A_4 H53A_4 120.0 . . ?
C52A_4 C53A_4 C54A_4 120.0 . . ?
C54A_4 C53A_4 H53A_4 120.0 . . ?
C53A_4 C54A_4 H54A_4 120.0 . . ?
C55A_4 C54A_4 C53A_4 120.0 . . ?
C55A_4 C54A_4 H54A_4 120.0 . . ?
C50A_4 C55A_4 Cl6A_4 120.5(9) . . ?
C54A_4 C55A_4 Cl6A_4 119.5(9) . . ?
C54A_4 C55A_4 C50A_4 120.0 . . ?
C49_4 C56_4 C57_4 107.6(10) . . ?
C49_4 C56_4 C61_4 130.0(11) . . ?
C61_4 C56_4 C57_4 122.3(11) . . ?
C38_4 C57_4 C56_4 107.3(9) . . ?
C58_4 C57_4 C38_4 136.7(9) . . ?
C58_4 C57_4 C56_4 115.9(9) . . ?
C57_4 C58_4 C59_4 119.3(9) . . ?
C57_4 C58_4 C62_4 133.8(9) . . ?
C59_4 C58_4 C62_4 106.9(8) . . ?
C60_4 C59_4 C58_4 122.7(10) . . ?
C68_4 C59_4 C58_4 108.6(9) . . ?
C68_4 C59_4 C60_4 128.7(10) . . ?
C59_4 C60_4 H60_4 120.8 . . ?
C61_4 C60_4 C59_4 118.3(12) . . ?
C61_4 C60_4 H60_4 120.8 . . ?
C56_4 C61_4 H61_4 119.6 . . ?
C60_4 C61_4 C56_4 120.7(13) . . ?
C60_4 C61_4 H61_4 119.6 . . ?
C63_4 C62_4 C58_4 133.9(9) . . ?
C63_4 C62_4 C67_4 118.0(9) . . ?
C67_4 C62_4 C58_4 107.6(8) . . ?
C62_4 C63_4 H63_4 120.2 . . ?
C62_4 C63_4 C64_4 119.7(9) . . ?
C64_4 C63_4 H63_4 120.2 . . ?
C63_4 C64_4 H64_4 120.1 . . ?
C65_4 C64_4 C63_4 119.9(9) . . ?
C65_4 C64_4 H64_4 120.1 . . ?
C64_4 C65_4 H65_4 119.1 . . ?
C64_4 C65_4 C66_4 121.9(10) . . ?
C66_4 C65_4 H65_4 119.1 . . ?
C65_4 C66_4 H66_4 121.0 . . ?
C67_4 C66_4 C65_4 118.0(10) . . ?
C67_4 C66_4 H66_4 121.0 . . ?
C62_4 C67_4 C68_4 108.1(8) . . ?
C66_4 C67_4 C62_4 122.5(9) . . ?
C66_4 C67_4 C68_4 129.2(9) . . ?
C59_4 C68_4 C67_4 108.6(9) . . ?
C59_4 C68_4 C69_4 127.6(10) . . ?
C67_4 C68_4 C69_4 123.8(9) . . ?
C70_4 C69_4 C68_4 119.1(10) . . ?
C70_4 C69_4 C74_4 117.7(11) . . ?
C74_4 C69_4 C68_4 122.7(10) . . ?
C69_4 C70_4 Cl8_4 120.8(9) . . ?
C69_4 C70_4 C71_4 118.5(11) . . ?
C71_4 C70_4 Cl8_4 120.7(10) . . ?
C70_4 C71_4 H71_4 119.8 . . ?
C72_4 C71_4 C70_4 120.4(14) . . ?
C72_4 C71_4 H71_4 119.8 . . ?
C71_4 C72_4 H72_4 118.0 . . ?
C71_4 C72_4 C73_4 124.0(16) . . ?
C73_4 C72_4 H72_4 118.0 . . ?
C72_4 C73_4 H73_4 122.2 . . ?
C74_4 C73_4 C72_4 115.5(13) . . ?
C74_4 C73_4 H73_4 122.2 . . ?
C69_4 C74_4 Cl7_4 119.5(9) . . ?
C73_4 C74_4 Cl7_4 116.7(10) . . ?
C73_4 C74_4 C69_4 123.8(12) . . ?
C33_5 O1_5 C34_5 114.0(7) . . ?
C2_5 C1_5 H1_5 119.9 . . ?
C2_5 C1_5 C6_5 120.2(11) . . ?
C6_5 C1_5 H1_5 119.9 . . ?
C1_5 C2_5 H2_5 120.1 . . ?
C3_5 C2_5 C1_5 119.8(11) . . ?
C3_5 C2_5 H2_5 120.1 . . ?
C2_5 C3_5 H3_5 119.4 . . ?
C2_5 C3_5 C4_5 121.1(12) . . ?
C4_5 C3_5 H3_5 119.4 . . ?
C3_5 C4_5 H4_5 121.0 . . ?
C5_5 C4_5 C3_5 118.0(12) . . ?
C5_5 C4_5 H4_5 121.0 . . ?
C4_5 C5_5 C6_5 123.1(10) . . ?
C4_5 C5_5 C9_5 128.9(10) . . ?
C6_5 C5_5 C9_5 108.0(9) . . ?
C1_5 C6_5 C5_5 117.6(10) . . ?
C1_5 C6_5 C7_5 134.3(10) . . ?
C5_5 C6_5 C7_5 108.1(9) . . ?
C6_5 C7_5 C8_5 105.6(8) . . ?
C19_5 C7_5 C6_5 134.7(10) . . ?
C19_5 C7_5 C8_5 119.7(9) . . ?
C9_5 C8_5 C7_5 109.0(9) . . ?
C9_5 C8_5 C16_5 130.2(10) . . ?
C16_5 C8_5 C7_5 120.8(9) . . ?
C5_5 C9_5 C10_5 123.3(9) . . ?
C5_5 C9_5 C10A_5 123.3(9) . . ?
C8_5 C9_5 C5_5 109.2(9) . . ?
C8_5 C9_5 C10_5 127.4(10) . . ?
C8_5 C9_5 C10A_5 127.4(10) . . ?
C11_5 C10_5 C9_5 120.1(10) . . ?
C11_5 C10_5 C15_5 111.2(11) . . ?
C15_5 C10_5 C9_5 128.6(11) . . ?
C10_5 C11_5 Cl2_5 120.0(9) . . ?
C10_5 C11_5 C12_5 128.0(12) . . ?
C12_5 C11_5 Cl2_5 111.2(10) . . ?
C11_5 C12_5 H12_5 122.0 . . ?
C13_5 C12_5 C11_5 116.0(14) . . ?
C13_5 C12_5 H12_5 122.0 . . ?
C12_5 C13_5 H13_5 120.4 . . ?
C14_5 C13_5 C12_5 119.3(14) . . ?
C14_5 C13_5 H13_5 120.4 . . ?
C13_5 C14_5 H14_5 119.5 . . ?
C15_5 C14_5 C13_5 121.1(15) . . ?
C15_5 C14_5 H14_5 119.5 . . ?
C10_5 C15_5 Cl1_5 114.3(10) . . ?
C14_5 C15_5 Cl1_5 121.8(12) . . ?
C14_5 C15_5 C10_5 123.9(14) . . ?
C11A_5 C10A_5 C9_5 120.1(10) . . ?
C11A_5 C10A_5 C15A_5 119.2(12) . . ?
C15A_5 C10A_5 C9_5 120.5(11) . . ?
C10A_5 C11A_5 Cl2A_5 117.8(9) . . ?
C10A_5 C11A_5 C12A_5 118.9(13) . . ?
C12A_5 C11A_5 Cl2A_5 121.4(13) . . ?
C11A_5 C12A_5 H12A_5 120.4 . . ?
C13A_5 C12A_5 C11A_5 119.3(18) . . ?
C13A_5 C12A_5 H12A_5 120.4 . . ?
C12A_5 C13A_5 H13A_5 119.0 . . ?
C14A_5 C13A_5 C12A_5 122.0(18) . . ?
C14A_5 C13A_5 H13A_5 119.0 . . ?
C13A_5 C14A_5 H14A_5 121.2 . . ?
C13A_5 C14A_5 C15A_5 117.5(17) . . ?
C15A_5 C14A_5 H14A_5 121.2 . . ?
C10A_5 C15A_5 Cl1A_5 121.2(13) . . ?
C14A_5 C15A_5 Cl1A_5 115.5(15) . . ?
C14A_5 C15A_5 C10A_5 122.0(15) . . ?
C8_5 C16_5 H16_5 120.1 . . ?
C17_5 C16_5 C8_5 119.8(10) . . ?
C17_5 C16_5 H16_5 120.1 . . ?
C16_5 C17_5 H17_5 119.8 . . ?
C16_5 C17_5 C18_5 120.5(11) . . ?
C18_5 C17_5 H17_5 119.8 . . ?
C17_5 C18_5 C19_5 121.8(9) . . ?
C26_5 C18_5 C17_5 129.9(10) . . ?
C26_5 C18_5 C19_5 108.2(9) . . ?
C7_5 C19_5 C18_5 116.9(9) . . ?
C7_5 C19_5 C20_5 136.3(9) . . ?
C20_5 C19_5 C18_5 106.7(8) . . ?
C21_5 C20_5 C19_5 133.9(9) . . ?
C21_5 C20_5 C25_5 119.5(8) . . ?
C25_5 C20_5 C19_5 106.4(8) . . ?
C20_5 C21_5 H21_5 119.9 . . ?
C20_5 C21_5 C22_5 120.3(8) . . ?
C22_5 C21_5 H21_5 119.9 . . ?
C21_5 C22_5 C22_5 121.7(5) . 2_655 ?
C21_5 C22_5 C23_5 119.3(8) . . ?
C23_5 C22_5 C22_5 118.9(5) . 2_655 ?
C24_5 C23_5 C22_5 119.6(8) . . ?
C24_5 C23_5 C33_5 121.2(9) . . ?
C33_5 C23_5 C22_5 119.2(8) . . ?
C23_5 C24_5 H24_5 119.8 . . ?
C25_5 C24_5 C23_5 120.5(9) . . ?
C25_5 C24_5 H24_5 119.8 . . ?
C24_5 C25_5 C20_5 120.5(8) . . ?
C24_5 C25_5 C26_5 130.3(9) . . ?
C26_5 C25_5 C20_5 109.1(8) . . ?
C18_5 C26_5 C25_5 109.4(9) . . ?
C18_5 C26_5 C27_5 127.4(9) . . ?
C25_5 C26_5 C27_5 123.1(9) . . ?
C28_5 C27_5 C26_5 121.2(9) . . ?
C32_5 C27_5 C26_5 119.1(9) . . ?
C32_5 C27_5 C28_5 119.3(10) . . ?
C27_5 C28_5 Cl3_5 120.5(9) . . ?
C29_5 C28_5 Cl3_5 119.9(9) . . ?
C29_5 C28_5 C27_5 119.6(11) . . ?
C28_5 C29_5 H29_5 119.6 . . ?
C30_5 C29_5 C28_5 120.9(12) . . ?
C30_5 C29_5 H29_5 119.6 . . ?
C29_5 C30_5 H30_5 119.3 . . ?
C29_5 C30_5 C31_5 121.4(13) . . ?
C31_5 C30_5 H30_5 119.3 . . ?
C30_5 C31_5 H31_5 120.5 . . ?
C30_5 C31_5 C32_5 119.0(13) . . ?
C32_5 C31_5 H31_5 120.5 . . ?
C27_5 C32_5 Cl4_5 121.6(9) . . ?
C27_5 C32_5 C31_5 119.6(11) . . ?
C31_5 C32_5 Cl4_5 118.7(9) . . ?
O1_5 C33_5 C23_5 115.4(8) . . ?
C33_5 C33_5 O1_5 122.8(5) 2_655 . ?
C33_5 C33_5 C23_5 121.8(5) 2_655 . ?
O1_5 C34_5 H34A_5 110.3 . . ?
O1_5 C34_5 H34B_5 110.3 . . ?
O1_5 C34_5 C35_5 107.1(9) . . ?
H34A_5 C34_5 H34B_5 108.5 . . ?
C35_5 C34_5 H34A_5 110.3 . . ?
C35_5 C34_5 H34B_5 110.3 . . ?
C34_5 C35_5 H35A_5 108.6 . . ?
C34_5 C35_5 H35B_5 108.6 . . ?
H35A_5 C35_5 H35B_5 107.6 . . ?
C36_5 C35_5 C34_5 114.6(10) . . ?
C36_5 C35_5 H35A_5 108.6 . . ?
C36_5 C35_5 H35B_5 108.6 . . ?
C35_5 C36_5 H36A_5 108.9 . . ?
C35_5 C36_5 H36B_5 108.9 . . ?
C35_5 C36_5 C37_5 113.5(9) . . ?
H36A_5 C36_5 H36B_5 107.7 . . ?
C37_5 C36_5 H36A_5 108.9 . . ?
C37_5 C36_5 H36B_5 108.9 . . ?
C36_5 C37_5 H37A_5 109.5 . . ?
C36_5 C37_5 H37B_5 109.5 . . ?
C36_5 C37_5 H37C_5 109.5 . . ?
H37A_5 C37_5 H37B_5 109.5 . . ?
H37A_5 C37_5 H37C_5 109.5 . . ?
H37B_5 C37_5 H37C_5 109.5 . . ?

