#------------------------------------------------------------------------------
#$Date: 2019-11-25 15:17:30 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/08/4130817.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4130817
loop_
_publ_author_name
'Xiong, Jia-Bin'
'Feng, Hai-Tao'
'Sun, Jian-Ping'
'Xie, Wen-Zhao'
'Yang, Dong'
'Liu, Minghua'
'Zheng, Yan-Song'
_publ_section_title
;
 The Fixed Propeller-Like Conformation of Tetraphenylethylene that Reveals
 Aggregation-Induced Emission Effect, Chiral Recognition, and Enhanced
 Chiroptical Property.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11469
_journal_page_last               11472
_journal_paper_doi               10.1021/jacs.6b07087
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C58 H44 O8, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H48 Cl4 O8'
_chemical_formula_weight         1038.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 133.563(12)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   43.667(3)
_cell_length_b                   14.9611(6)
_cell_length_c                   31.555(2)
_cell_measurement_reflns_used    18433
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     14938(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9830
	          2theta: -15.0753
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9830
	          2theta: -15.0753
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9830
	          2theta: -15.0753
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.072379
_diffrn_orient_matrix_UB_12      0.015285
_diffrn_orient_matrix_UB_13      0.000280
_diffrn_orient_matrix_UB_21      -0.012145
_diffrn_orient_matrix_UB_22      -0.010429
_diffrn_orient_matrix_UB_23      -0.042913
_diffrn_orient_matrix_UB_31      -0.021295
_diffrn_orient_matrix_UB_32      0.038047
_diffrn_orient_matrix_UB_33      -0.003397
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            94059
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6480
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         17141
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²+25.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14039
_reflns_number_total             17141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07087_si_004.cif
_cod_data_source_block           m20160525e1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4130817
_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.
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C91-Cl5 = C91-Cl6 = C91'-Cl5' = C91'-Cl6'
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(Cl5')
\\sim Ueq, Uanis(Cl6') \\sim Ueq, Uanis(C91') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl5')=Sof(Cl6')=Sof(C91')=Sof(H91C)=Sof(H91D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C91)=Sof(H91A)=Sof(H91B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B), C37(H37A,H37B),
 C44(H44A,H44B), C51(H51A,H51B), C58(H58A,H58B), C66(H66A,H66B), C70(H70A,H70B),
  C78(H78A,H78B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C91'(H91C,H91D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18),
 C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28), C32(H32), C33(H33),
  C35(H35), C39(H39), C40(H40), C42(H42), C43(H43), C46(H46), C47(H47),
 C49(H49), C53(H53), C54(H54), C56(H56), C57(H57), C61(H61), C64(H64), C65(H65),
  C67(H67), C69(H69), C72(H72), C74(H74), C75(H75), C80(H80), C81(H81),
 C83(H83), C84(H84), C85(H85), C87(H87)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
O1 O 0.70876(4) 0.48939(8) 0.33748(6) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.66558(4) 0.49410(8) 0.12562(6) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.69080(4) 0.33288(8) 0.08041(5) 0.0221(2) Uani 1 1 d . . . . .
O4 O 0.62864(4) -0.10686(8) 0.02581(5) 0.0242(3) Uani 1 1 d . . . . .
O5 O 0.65289(4) -0.26714(7) 0.12529(5) 0.0237(2) Uani 1 1 d . . . . .
O6 O 0.62724(4) -0.24752(7) 0.27495(5) 0.0218(2) Uani 1 1 d . . . . .
O7 O 0.67941(4) -0.09893(8) 0.38804(5) 0.0292(3) Uani 1 1 d . . . . .
O8 O 0.65831(4) 0.35929(8) 0.36122(5) 0.0249(3) Uani 1 1 d . . . . .
O9 O 0.48712(4) 1.02306(8) 0.82490(5) 0.0257(3) Uani 1 1 d . . . . .
O10 O 0.51902(4) 0.86204(8) 0.92782(5) 0.0242(3) Uani 1 1 d . . . . .
O11 O 0.46686(6) 0.27096(9) 0.63657(7) 0.0432(4) Uani 1 1 d . . . . .
O12 O 0.50693(4) 0.40487(8) 0.60356(5) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.66309(5) 0.16233(10) 0.21230(7) 0.0163(3) Uani 1 1 d . . . . .
C2 C 0.67195(5) 0.20992(10) 0.18026(7) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.65179(5) 0.28935(10) 0.14986(7) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.6326 0.3158 0.1511 0.022 Uiso 1 1 calc R . . . .
C4 C 0.65879(5) 0.33146(10) 0.11767(7) 0.0186(3) Uani 1 1 d . . . . .
C5 C 0.68701(5) 0.29229(10) 0.11576(7) 0.0173(3) Uani 1 1 d . . . . .
C6 C 0.70971(5) 0.21649(10) 0.14928(7) 0.0176(3) Uani 1 1 d . . . . .
H6 H 0.7304 0.1923 0.1504 0.021 Uiso 1 1 calc R . . . .
C7 C 0.70213(5) 0.17627(10) 0.18098(6) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.7178 0.1247 0.2037 0.020 Uiso 1 1 calc R . . . .
C8 C 0.70692(5) 0.27896(11) 0.06110(7) 0.0231(3) Uani 1 1 d . . . . .
H8A H 0.7372 0.2658 0.0950 0.028 Uiso 1 1 calc R . . . .
H8B H 0.7048 0.3134 0.0323 0.028 Uiso 1 1 calc R . . . .
C9 C 0.68300(5) 0.19207(11) 0.03354(7) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.70344(5) 0.10955(12) 0.05531(7) 0.0222(3) Uani 1 1 d . . . . .
H10 H 0.7334 0.1074 0.0846 0.027 Uiso 1 1 calc R . . . .
C11 C 0.68048(5) 0.03066(11) 0.03472(7) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.6949 -0.0250 0.0497 0.027 Uiso 1 1 calc R . . . .
C12 C 0.63632(5) 0.03214(11) -0.00786(7) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.61607(5) 0.11379(12) -0.03194(7) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.5861 0.1156 -0.0625 0.030 Uiso 1 1 calc R . . . .
C14 C 0.63902(5) 0.19283(12) -0.01191(7) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.6246 0.2480 -0.0293 0.029 Uiso 1 1 calc R . . . .
C15 C 0.61168(6) -0.05337(12) -0.02461(7) 0.0254(4) Uani 1 1 d . . . . .
H15A H 0.5819 -0.0384 -0.0467 0.030 Uiso 1 1 calc R . . . .
H15B H 0.6122 -0.0889 -0.0506 0.030 Uiso 1 1 calc R . . . .
C16 C 0.63213(5) -0.06601(11) 0.06818(7) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.65976(5) -0.10543(10) 0.12385(7) 0.0173(3) Uani 1 1 d . . . . .
C18 C 0.66714(5) -0.06098(10) 0.16913(7) 0.0161(3) Uani 1 1 d . . . . .
H18 H 0.6861 -0.0866 0.2071 0.019 Uiso 1 1 calc R . . . .
C19 C 0.64751(5) 0.02000(10) 0.16027(7) 0.0160(3) Uani 1 1 d . . . . .
C20 C 0.61702(5) 0.05203(11) 0.10311(7) 0.0192(3) Uani 1 1 d . . . . .
H20 H 0.6011 0.1036 0.0953 0.023 Uiso 1 1 calc R . . . .
C21 C 0.60943(5) 0.01032(11) 0.05748(7) 0.0209(3) Uani 1 1 d . . . . .
H21 H 0.5888 0.0337 0.0190 0.025 Uiso 1 1 calc R . . . .
C22 C 0.67960(6) -0.19503(11) 0.13473(8) 0.0224(3) Uani 1 1 d . . . . .
H22A H 0.6840 -0.2030 0.1081 0.027 Uiso 1 1 calc R . . . .
H22B H 0.7076 -0.1976 0.1754 0.027 Uiso 1 1 calc R . . . .
C23 C 0.64717(5) -0.26568(10) 0.16359(7) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.60641(6) -0.26394(12) 0.14044(7) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.5831 -0.2647 0.0992 0.031 Uiso 1 1 calc R . . . .
C25 C 0.59942(5) -0.26104(12) 0.17730(8) 0.0263(4) Uani 1 1 d . . . . .
H25 H 0.5714 -0.2620 0.1613 0.032 Uiso 1 1 calc R . . . .
C26 C 0.63339(5) -0.25680(10) 0.23741(7) 0.0192(3) Uani 1 1 d . . . . .
C27 C 0.67415(5) -0.26160(11) 0.26054(7) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.6975 -0.2609 0.3017 0.028 Uiso 1 1 calc R . . . .
C28 C 0.68114(5) -0.26740(11) 0.22383(7) 0.0239(3) Uani 1 1 d . . . . .
H28 H 0.7091 -0.2725 0.2399 0.029 Uiso 1 1 calc R . . . .
C29 C 0.61244(5) -0.15871(11) 0.27288(8) 0.0221(3) Uani 1 1 d . . . . .
H29A H 0.6090 -0.1562 0.3007 0.027 Uiso 1 1 calc R . . . .
H29B H 0.5845 -0.1479 0.2331 0.027 Uiso 1 1 calc R . . . .
C30 C 0.64250(5) -0.08636(10) 0.28786(7) 0.0189(3) Uani 1 1 d . . . . .
C31 C 0.67718(6) -0.06148(10) 0.34623(7) 0.0211(3) Uani 1 1 d . . . . .
C32 C 0.70707(5) -0.00180(11) 0.35920(7) 0.0227(3) Uani 1 1 d . . . . .
H32 H 0.7318 0.0108 0.3988 0.027 Uiso 1 1 calc R . . . .
C33 C 0.70076(5) 0.03942(11) 0.31434(7) 0.0203(3) Uani 1 1 d . . . . .
H33 H 0.7213 0.0805 0.3237 0.024 Uiso 1 1 calc R . . . .
C34 C 0.66492(5) 0.02182(10) 0.25578(7) 0.0168(3) Uani 1 1 d . . . . .
C35 C 0.63698(5) -0.04389(10) 0.24359(7) 0.0173(3) Uani 1 1 d . . . . .
H35 H 0.6136 -0.0601 0.2040 0.021 Uiso 1 1 calc R . . . .
C36 C 0.65824(5) 0.07191(10) 0.20924(6) 0.0162(3) Uani 1 1 d . . . . .
C37 C 0.70336(7) -0.05065(12) 0.44266(8) 0.0303(4) Uani 1 1 d . . . . .
H37A H 0.7336 -0.0503 0.4634 0.036 Uiso 1 1 calc R . . . .
H37B H 0.7008 -0.0818 0.4678 0.036 Uiso 1 1 calc R . . . .
C38 C 0.68806(6) 0.04455(12) 0.43282(7) 0.0254(4) Uani 1 1 d . . . . .
C39 C 0.64542(6) 0.06182(12) 0.39922(8) 0.0266(4) Uani 1 1 d . . . . .
H39 H 0.6267 0.0135 0.3869 0.032 Uiso 1 1 calc R . . . .
C40 C 0.62975(6) 0.14868(12) 0.38337(7) 0.0257(4) Uani 1 1 d . . . . .
H40 H 0.6005 0.1590 0.3602 0.031 Uiso 1 1 calc R . . . .
C41 C 0.65647(6) 0.22054(12) 0.40106(7) 0.0238(3) Uani 1 1 d . . . . .
C42 C 0.69958(6) 0.20400(13) 0.43751(8) 0.0278(4) Uani 1 1 d . . . . .
H42 H 0.7185 0.2526 0.4517 0.033 Uiso 1 1 calc R . . . .
C43 C 0.71523(6) 0.11707(13) 0.45334(7) 0.0283(4) Uani 1 1 d . . . . .
H43 H 0.7447 0.1070 0.4784 0.034 Uiso 1 1 calc R . . . .
C44 C 0.63945(6) 0.31438(12) 0.37926(8) 0.0257(4) Uani 1 1 d . . . . .
H44A H 0.6084 0.3117 0.3458 0.031 Uiso 1 1 calc R . . . .
H44B H 0.6452 0.3494 0.4107 0.031 Uiso 1 1 calc R . . . .
C45 C 0.65685(5) 0.31372(10) 0.32174(7) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.62503(5) 0.25372(11) 0.28109(7) 0.0196(3) Uani 1 1 d . . . . .
H46 H 0.6020 0.2449 0.2780 0.024 Uiso 1 1 calc R . . . .
C47 C 0.62689(5) 0.20661(10) 0.24499(7) 0.0179(3) Uani 1 1 d . . . . .
H47 H 0.6049 0.1660 0.2171 0.022 Uiso 1 1 calc R . . . .
C48 C 0.66058(5) 0.21778(10) 0.24888(7) 0.0173(3) Uani 1 1 d . . . . .
C49 C 0.69078(5) 0.28223(10) 0.28757(7) 0.0191(3) Uani 1 1 d . . . . .
H49 H 0.7129 0.2936 0.2890 0.023 Uiso 1 1 calc R . . . .
C50 C 0.68969(5) 0.33077(10) 0.32430(7) 0.0203(3) Uani 1 1 d . . . . .
C51 C 0.72254(6) 0.40094(12) 0.36399(8) 0.0264(4) Uani 1 1 d . . . . .
H51A H 0.7290 0.4022 0.4009 0.032 Uiso 1 1 calc R . . . .
H51B H 0.7488 0.3851 0.3738 0.032 Uiso 1 1 calc R . . . .
C52 C 0.69876(6) 0.49408(11) 0.28497(8) 0.0257(4) Uani 1 1 d . . . . .
C53 C 0.65727(6) 0.50959(11) 0.23375(9) 0.0284(4) Uani 1 1 d . . . . .
H53 H 0.6363 0.5186 0.2349 0.034 Uiso 1 1 calc R . . . .
C54 C 0.64623(6) 0.51204(11) 0.18073(9) 0.0279(4) Uani 1 1 d . . . . .
H54 H 0.6179 0.5243 0.1457 0.034 Uiso 1 1 calc R . . . .
C55 C 0.67659(6) 0.49659(10) 0.17865(8) 0.0248(3) Uani 1 1 d . . . . .
C56 C 0.71844(6) 0.48450(11) 0.23017(8) 0.0270(4) Uani 1 1 d . . . . .
H56 H 0.7395 0.4764 0.2291 0.032 Uiso 1 1 calc R . . . .
C57 C 0.72963(6) 0.48429(11) 0.28354(8) 0.0273(4) Uani 1 1 d . . . . .
H57 H 0.7584 0.4774 0.3190 0.033 Uiso 1 1 calc R . . . .
C58 C 0.63800(5) 0.41946(11) 0.08860(8) 0.0241(3) Uani 1 1 d . . . . .
H58A H 0.6307 0.4224 0.0511 0.029 Uiso 1 1 calc R . . . .
H58B H 0.6115 0.4241 0.0798 0.029 Uiso 1 1 calc R . . . .
C59 C 0.5000 0.69386(14) 0.7500 0.0158(4) Uani 1 2 d S T P . .
C60 C 0.50800(5) 0.74442(10) 0.79754(6) 0.0158(3) Uani 1 1 d . . . . .
C61 C 0.48393(5) 0.81849(10) 0.78659(7) 0.0175(3) Uani 1 1 d . . . . .
H61 H 0.4636 0.8415 0.7479 0.021 Uiso 1 1 calc R . . . .
C62 C 0.48860(5) 0.85992(10) 0.83036(7) 0.0187(3) Uani 1 1 d . . . . .
C63 C 0.51826(5) 0.82500(10) 0.88721(7) 0.0187(3) Uani 1 1 d . . . . .
C64 C 0.54554(5) 0.75692(10) 0.90030(7) 0.0186(3) Uani 1 1 d . . . . .
H64 H 0.5677 0.7376 0.9396 0.022 Uiso 1 1 calc R . . . .
C65 C 0.54019(5) 0.71754(10) 0.85580(7) 0.0166(3) Uani 1 1 d . . . . .
H65 H 0.5589 0.6711 0.8651 0.020 Uiso 1 1 calc R . . . .
C66 C 0.53927(6) 0.81123(12) 0.98061(7) 0.0256(4) Uani 1 1 d . . . . .
H66A H 0.5354 0.8431 1.0041 0.031 Uiso 1 1 calc R . . . .
H66B H 0.5700 0.8081 1.0041 0.031 Uiso 1 1 calc R . . . .
C67 C 0.45637(9) 0.26853(16) 0.70265(12) 0.0532(7) Uani 1 1 d . . . . .
H67 H 0.4266 0.2671 0.6705 0.064 Uiso 1 1 calc R . . . .
C68 C 0.48303(9) 0.26954(12) 0.69315(11) 0.0410(5) Uani 1 1 d . . . . .
C69 C 0.52621(9) 0.26966(15) 0.74004(12) 0.0500(7) Uani 1 1 d . . . . .
H69 H 0.5443 0.2705 0.7333 0.060 Uiso 1 1 calc R . . . .
C70 C 0.44690(7) 0.35522(13) 0.60677(9) 0.0328(4) Uani 1 1 d . . . . .
H70A H 0.4214 0.3636 0.6003 0.039 Uiso 1 1 calc R . . . .
H70B H 0.4378 0.3538 0.5681 0.039 Uiso 1 1 calc R . . . .
C71 C 0.47655(5) 0.43218(11) 0.64175(7) 0.0205(3) Uani 1 1 d . . . . .
C72 C 0.47501(5) 0.48090(10) 0.67780(7) 0.0201(3) Uani 1 1 d . . . . .
H72 H 0.4539 0.4669 0.6780 0.024 Uiso 1 1 calc R . . . .
C73 C 0.50349(5) 0.54964(10) 0.71364(6) 0.0166(3) Uani 1 1 d . . . . .
C74 C 0.53594(5) 0.56488(10) 0.71563(7) 0.0188(3) Uani 1 1 d . . . . .
H74 H 0.5567 0.6089 0.7415 0.023 Uiso 1 1 calc R . . . .
C75 C 0.53840(5) 0.51668(11) 0.68044(7) 0.0202(3) Uani 1 1 d . . . . .
H75 H 0.5608 0.5277 0.6825 0.024 Uiso 1 1 calc R . . . .
C76 C 0.50808(5) 0.45237(10) 0.64215(7) 0.0181(3) Uani 1 1 d . . . . .
C77 C 0.5000 0.60288(14) 0.7500 0.0170(4) Uani 1 2 d S T P . .
C78 C 0.52546(6) 0.44727(11) 0.58449(8) 0.0237(3) Uani 1 1 d . . . . .
H78A H 0.5190 0.4112 0.5528 0.028 Uiso 1 1 calc R . . . .
H78B H 0.5566 0.4491 0.6175 0.028 Uiso 1 1 calc R . . . .
C79 C 0.50915(5) 0.54126(11) 0.56256(7) 0.0216(3) Uani 1 1 d . . . . .
C80 C 0.53646(6) 0.61395(12) 0.58563(8) 0.0257(4) Uani 1 1 d . . . . .
H80 H 0.5661 0.6038 0.6123 0.031 Uiso 1 1 calc R . . . .
C81 C 0.52118(6) 0.70123(12) 0.57030(8) 0.0254(3) Uani 1 1 d . . . . .
H81 H 0.5403 0.7499 0.5864 0.030 Uiso 1 1 calc R . . . .
C82 C 0.47784(6) 0.71725(12) 0.53139(7) 0.0228(3) Uani 1 1 d . . . . .
C83 C 0.45037(5) 0.64441(12) 0.50589(7) 0.0238(3) Uani 1 1 d . . . . .
H83 H 0.4207 0.6544 0.4777 0.029 Uiso 1 1 calc R . . . .
C84 C 0.46578(5) 0.55738(12) 0.52119(7) 0.0232(3) Uani 1 1 d . . . . .
H84 H 0.4466 0.5085 0.5033 0.028 Uiso 1 1 calc R . . . .
C85 C 0.53379(6) 1.02717(13) 0.80998(8) 0.0299(4) Uani 1 1 d . . . . .
H85 H 0.5571 1.0271 0.8512 0.036 Uiso 1 1 calc R . . . .
C86 C 0.49317(6) 1.02611(10) 0.78698(8) 0.0231(3) Uani 1 1 d . . . . .
C87 C 0.45919(6) 1.02830(13) 0.72686(8) 0.0313(4) Uani 1 1 d . . . . .
H87 H 0.4312 1.0306 0.7108 0.038 Uiso 1 1 calc R . . . .
C88 C 0.46418(6) 0.94377(11) 0.81710(8) 0.0236(3) Uani 1 1 d . . . . .
H88A H 0.4363 0.9415 0.7763 0.028 Uiso 1 1 calc R . . . .
H88B H 0.4593 0.9474 0.8434 0.028 Uiso 1 1 calc R . . . .
Cl1 Cl 0.62471(2) 0.43215(4) 0.48117(2) 0.04030(12) Uani 1 1 d . . . . .
Cl2 Cl 0.70136(2) 0.32272(4) 0.54822(3) 0.05095(15) Uani 1 1 d . . . . .
C89 C 0.67338(8) 0.40243(18) 0.55169(10) 0.0475(6) Uani 1 1 d . . . . .
H89A H 0.6910 0.4567 0.5719 0.057 Uiso 1 1 calc R . . . .
H89B H 0.6678 0.3778 0.5750 0.057 Uiso 1 1 calc R . . . .
Cl3 Cl 0.70676(2) 0.31388(5) 0.92867(3) 0.06243(18) Uani 1 1 d . . . . .
Cl4 Cl 0.64979(3) 0.44158(5) 0.91242(4) 0.0650(2) Uani 1 1 d . . . . .
C90 C 0.66660(8) 0.39342(17) 0.88024(11) 0.0484(6) Uani 1 1 d . . . . .
H90A H 0.6775 0.4406 0.8716 0.058 Uiso 1 1 calc R . . . .
H90B H 0.6424 0.3640 0.8430 0.058 Uiso 1 1 calc R . . . .
Cl5 Cl 0.56127(4) 0.23239(7) 1.00306(6) 0.0388(3) Uani 0.639(3) 1 d D U . A 1
Cl6 Cl 0.49422(6) 0.09825(6) 0.94146(7) 0.0509(4) Uani 0.639(3) 1 d D U . A 1
C91 C 0.51281(11) 0.1964(3) 0.9366(2) 0.0674(16) Uani 0.639(3) 1 d D U . A 1
H91A H 0.4916 0.2441 0.9208 0.081 Uiso 0.639(3) 1 calc R . . A 1
H91B H 0.5157 0.1874 0.9084 0.081 Uiso 0.639(3) 1 calc R . . A 1
Cl5' Cl 0.53443(19) 0.2065(2) 0.97925(15) 0.0996(18) Uani 0.361(3) 1 d D U . A
2
Cl6' Cl 0.46826(13) 0.0714(3) 0.92060(10) 0.1189(19) Uani 0.361(3) 1 d D U . A
2
C91' C 0.5043(2) 0.1297(7) 0.9222(3) 0.088(3) Uani 0.361(3) 1 d D U . A 2
H91C H 0.5233 0.0862 0.9264 0.105 Uiso 0.361(3) 1 calc R . . A 2
H91D H 0.4884 0.1615 0.8846 0.105 Uiso 0.361(3) 1 calc R . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C52 O1 C51 113.29(12) . .
C55 O2 C58 113.32(12) . .
C5 O3 C8 117.31(12) . .
C16 O4 C15 116.84(13) . .
C23 O5 C22 114.02(12) . .
C26 O6 C29 113.10(12) . .
C31 O7 C37 117.02(13) . .
C45 O8 C44 116.08(13) . .
C86 O9 C88 113.34(12) . .
C63 O10 C66 117.58(13) . .
C68 O11 C70 112.99(14) . .
C76 O12 C78 116.79(12) . .
C36 C1 C2 121.82(13) . .
C36 C1 C48 121.22(13) . .
C48 C1 C2 116.95(13) . .
C3 C2 C1 122.59(14) . .
C3 C2 C7 117.38(14) . .
C7 C2 C1 120.02(14) . .
C2 C3 H3 118.9 . .
C2 C3 C4 122.30(14) . .
C4 C3 H3 118.9 . .
C3 C4 C5 118.82(14) . .
C3 C4 C58 119.82(14) . .
C5 C4 C58 121.28(14) . .
O3 C5 C4 116.76(14) . .
O3 C5 C6 123.65(14) . .
C6 C5 C4 119.58(14) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.08(14) . .
C7 C6 H6 120.0 . .
C2 C7 H7 119.2 . .
C6 C7 C2 121.53(14) . .
C6 C7 H7 119.2 . .
O3 C8 H8A 109.2 . .
O3 C8 H8B 109.2 . .
O3 C8 C9 112.10(13) . .
H8A C8 H8B 107.9 . .
C9 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
C10 C9 C8 121.57(15) . .
C10 C9 C14 118.25(16) . .
C14 C9 C8 120.00(15) . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.77(15) . .
C11 C10 H10 119.6 . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.67(16) . .
C12 C11 H11 119.7 . .
C11 C12 C15 120.01(16) . .
C13 C12 C11 118.48(16) . .
C13 C12 C15 121.43(16) . .
C12 C13 H13 119.6 . .
C12 C13 C14 120.83(16) . .
C14 C13 H13 119.6 . .
C9 C14 H14 119.6 . .
C13 C14 C9 120.72(16) . .
C13 C14 H14 119.6 . .
O4 C15 C12 112.42(13) . .
O4 C15 H15A 109.1 . .
O4 C15 H15B 109.1 . .
C12 C15 H15A 109.1 . .
C12 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
O4 C16 C17 116.92(14) . .
O4 C16 C21 122.93(14) . .
C21 C16 C17 120.15(14) . .
C16 C17 C22 121.60(14) . .
C18 C17 C16 118.28(14) . .
C18 C17 C22 120.06(14) . .
C17 C18 H18 119.0 . .
C19 C18 C17 122.07(14) . .
C19 C18 H18 119.0 . .
C18 C19 C36 122.31(14) . .
C20 C19 C18 117.64(14) . .
C20 C19 C36 120.04(14) . .
C19 C20 H20 119.3 . .
C21 C20 C19 121.43(15) . .
C21 C20 H20 119.3 . .
C16 C21 H21 120.1 . .
C20 C21 C16 119.84(15) . .
C20 C21 H21 120.1 . .
O5 C22 C17 111.02(13) . .
O5 C22 H22A 109.4 . .
O5 C22 H22B 109.4 . .
C17 C22 H22A 109.4 . .
C17 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 O5 118.52(15) . .
C24 C23 C28 119.72(15) . .
C28 C23 O5 121.75(15) . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.21(16) . .
C25 C24 H24 119.9 . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.02(16) . .
C26 C25 H25 120.0 . .
C25 C26 O6 121.13(15) . .
C27 C26 O6 119.30(14) . .
C27 C26 C25 119.57(15) . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.35(15) . .
C28 C27 H27 119.8 . .
C23 C28 C27 119.92(16) . .
C23 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
O6 C29 H29A 109.2 . .
O6 C29 H29B 109.2 . .
O6 C29 C30 112.20(13) . .
H29A C29 H29B 107.9 . .
C30 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
C31 C30 C29 121.37(14) . .
C35 C30 C29 120.09(15) . .
C35 C30 C31 118.52(14) . .
O7 C31 C30 116.70(15) . .
O7 C31 C32 123.27(15) . .
C32 C31 C30 120.03(14) . .
C31 C32 H32 120.0 . .
C33 C32 C31 119.97(15) . .
C33 C32 H32 120.0 . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.36(15) . .
C34 C33 H33 119.3 . .
C33 C34 C35 117.81(14) . .
C33 C34 C36 119.36(14) . .
C35 C34 C36 122.83(14) . .
C30 C35 C34 121.89(15) . .
C30 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C1 C36 C19 120.95(13) . .
C1 C36 C34 121.00(13) . .
C19 C36 C34 118.01(13) . .
O7 C37 H37A 109.3 . .
O7 C37 H37B 109.3 . .
O7 C37 C38 111.76(14) . .
H37A C37 H37B 107.9 . .
C38 C37 H37A 109.3 . .
C38 C37 H37B 109.3 . .
C39 C38 C37 120.09(17) . .
C39 C38 C43 118.21(17) . .
C43 C38 C37 121.55(17) . .
C38 C39 H39 119.5 . .
C40 C39 C38 121.04(17) . .
C40 C39 H39 119.5 . .
C39 C40 H40 119.7 . .
C41 C40 C39 120.62(17) . .
C41 C40 H40 119.7 . .
C40 C41 C42 118.47(17) . .
C40 C41 C44 121.43(16) . .
C42 C41 C44 120.02(16) . .
C41 C42 H42 119.6 . .
C43 C42 C41 120.78(17) . .
C43 C42 H42 119.6 . .
C38 C43 H43 119.7 . .
C42 C43 C38 120.66(17) . .
C42 C43 H43 119.7 . .
O8 C44 C41 112.00(13) . .
O8 C44 H44A 109.2 . .
O8 C44 H44B 109.2 . .
C41 C44 H44A 109.2 . .
C41 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
O8 C45 C46 123.16(14) . .
O8 C45 C50 116.61(14) . .
C46 C45 C50 120.24(14) . .
C45 C46 H46 120.0 . .
C45 C46 C47 119.94(14) . .
C47 C46 H46 120.0 . .
C46 C47 H47 119.3 . .
C46 C47 C48 121.31(14) . .
C48 C47 H47 119.3 . .
C47 C48 C1 120.07(14) . .
C49 C48 C1 122.37(14) . .
C49 C48 C47 117.56(14) . .
C48 C49 H49 118.9 . .
C48 C49 C50 122.30(14) . .
C50 C49 H49 118.9 . .
C45 C50 C51 121.77(14) . .
C49 C50 C45 118.42(14) . .
C49 C50 C51 119.78(15) . .
O1 C51 C50 112.18(14) . .
O1 C51 H51A 109.2 . .
O1 C51 H51B 109.2 . .
C50 C51 H51A 109.2 . .
C50 C51 H51B 109.2 . .
H51A C51 H51B 107.9 . .
C53 C52 O1 118.83(16) . .
C53 C52 C57 119.98(17) . .
C57 C52 O1 121.19(17) . .
C52 C53 H53 120.0 . .
C52 C53 C54 120.05(16) . .
C54 C53 H53 120.0 . .
C53 C54 H54 119.9 . .
C53 C54 C55 120.17(17) . .
C55 C54 H54 119.9 . .
O2 C55 C54 120.79(16) . .
C56 C55 O2 119.50(15) . .
C56 C55 C54 119.70(17) . .
C55 C56 H56 120.0 . .
C55 C56 C57 119.93(16) . .
C57 C56 H56 120.0 . .
C52 C57 C56 119.99(17) . .
C52 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
O2 C58 C4 111.40(13) . .
O2 C58 H58A 109.3 . .
O2 C58 H58B 109.3 . .
C4 C58 H58A 109.3 . .
C4 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C60 C59 C60 119.01(18) 2_656 .
C77 C59 C60 120.49(9) . 2_656
C77 C59 C60 120.49(9) . .
C61 C60 C59 122.62(13) . .
C61 C60 C65 117.16(14) . .
C65 C60 C59 120.21(13) . .
C60 C61 H61 118.8 . .
C62 C61 C60 122.42(14) . .
C62 C61 H61 118.8 . .
C61 C62 C63 118.49(14) . .
C61 C62 C88 120.16(14) . .
C63 C62 C88 121.24(14) . .
O10 C63 C62 116.72(14) . .
O10 C63 C64 123.40(14) . .
C64 C63 C62 119.87(14) . .
C63 C64 H64 120.1 . .
C65 C64 C63 119.78(14) . .
C65 C64 H64 120.1 . .
C60 C65 H65 119.2 . .
C64 C65 C60 121.63(14) . .
C64 C65 H65 119.2 . .
O10 C66 H66A 108.9 . .
O10 C66 H66B 108.9 . .
O10 C66 C82 113.23(13) . 2_656
H66A C66 H66B 107.7 . .
C82 C66 H66A 108.9 2_656 .
C82 C66 H66B 108.9 2_656 .
C68 C67 H67 120.3 . .
C68 C67 C69 119.3(3) . 2_656
C69 C67 H67 120.3 2_656 .
C67 C68 O11 121.1(2) . .
C69 C68 O11 118.99(19) . .
C69 C68 C67 119.9(2) . .
C67 C69 H69 119.6 2_656 .
C68 C69 C67 120.7(2) . 2_656
C68 C69 H69 119.6 . .
O11 C70 H70A 109.4 . .
O11 C70 H70B 109.4 . .
O11 C70 C71 111.21(17) . .
H70A C70 H70B 108.0 . .
C71 C70 H70A 109.4 . .
C71 C70 H70B 109.4 . .
C72 C71 C70 120.00(15) . .
C72 C71 C76 118.73(14) . .
C76 C71 C70 121.12(14) . .
C71 C72 H72 119.0 . .
C71 C72 C73 122.06(15) . .
C73 C72 H72 119.0 . .
C72 C73 C77 120.80(13) . .
C74 C73 C72 117.91(14) . .
C74 C73 C77 121.26(13) . .
C73 C74 H74 119.5 . .
C75 C74 C73 121.05(14) . .
C75 C74 H74 119.5 . .
C74 C75 H75 119.9 . .
C74 C75 C76 120.11(14) . .
C76 C75 H75 119.9 . .
O12 C76 C71 116.28(14) . .
O12 C76 C75 123.81(14) . .
C75 C76 C71 119.90(14) . .
C59 C77 C73 122.36(9) . .
C59 C77 C73 122.36(9) . 2_656
C73 C77 C73 115.28(18) 2_656 .
O12 C78 H78A 109.2 . .
O12 C78 H78B 109.2 . .
O12 C78 C79 112.12(13) . .
H78A C78 H78B 107.9 . .
C79 C78 H78A 109.2 . .
C79 C78 H78B 109.2 . .
C80 C79 C78 121.59(16) . .
C80 C79 C84 118.43(16) . .
C84 C79 C78 119.83(15) . .
C79 C80 H80 119.4 . .
C79 C80 C81 121.20(16) . .
C81 C80 H80 119.4 . .
C80 C81 H81 119.9 . .
C80 C81 C82 120.12(16) . .
C82 C81 H81 119.9 . .
C81 C82 C66 121.12(16) . 2_656
C83 C82 C66 120.13(16) . 2_656
C83 C82 C81 118.67(16) . .
C82 C83 H83 119.5 . .
C84 C83 C82 120.90(16) . .
C84 C83 H83 119.5 . .
C79 C84 H84 119.8 . .
C83 C84 C79 120.49(16) . .
C83 C84 H84 119.8 . .
C86 C85 H85 119.8 . .
C86 C85 C87 120.32(17) . 2_656
C87 C85 H85 119.8 2_656 .
C85 C86 O9 119.03(16) . .
C85 C86 C87 119.71(16) . .
C87 C86 O9 121.26(17) . .
C85 C87 H87 120.0 2_656 .
C86 C87 C85 119.92(18) . 2_656
C86 C87 H87 120.0 . .
O9 C88 C62 110.95(13) . .
O9 C88 H88A 109.4 . .
O9 C88 H88B 109.4 . .
C62 C88 H88A 109.4 . .
C62 C88 H88B 109.4 . .
H88A C88 H88B 108.0 . .
Cl1 C89 H89A 109.2 . .
Cl1 C89 H89B 109.2 . .
Cl2 C89 Cl1 111.94(12) . .
Cl2 C89 H89A 109.2 . .
Cl2 C89 H89B 109.2 . .
H89A C89 H89B 107.9 . .
Cl3 C90 H90A 109.8 . .
Cl3 C90 H90B 109.8 . .
Cl4 C90 Cl3 109.58(13) . .
Cl4 C90 H90A 109.8 . .
Cl4 C90 H90B 109.8 . .
H90A C90 H90B 108.2 . .
Cl5 C91 H91A 108.7 . .
Cl5 C91 H91B 108.7 . .
Cl6 C91 Cl5 114.0(2) . .
Cl6 C91 H91A 108.7 . .
Cl6 C91 H91B 108.7 . .
H91A C91 H91B 107.6 . .
Cl5' C91' Cl6' 112.4(4) . .
Cl5' C91' H91C 109.1 . .
Cl5' C91' H91D 109.1 . .
Cl6' C91' H91C 109.1 . .
Cl6' C91' H91D 109.1 . .
H91C C91' H91D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C51 1.456(2) .
O1 C52 1.394(2) .
O2 C55 1.387(2) .
O2 C58 1.457(2) .
O3 C5 1.3764(18) .
O3 C8 1.452(2) .
O4 C15 1.448(2) .
O4 C16 1.3793(18) .
O5 C22 1.461(2) .
O5 C23 1.3927(19) .
O6 C26 1.3907(19) .
O6 C29 1.4589(19) .
O7 C31 1.3736(18) .
O7 C37 1.450(2) .
O8 C44 1.449(2) .
O8 C45 1.3825(18) .
O9 C86 1.392(2) .
O9 C88 1.460(2) .
O10 C63 1.3753(18) .
O10 C66 1.451(2) .
O11 C68 1.396(3) .
O11 C70 1.450(3) .
O12 C76 1.3806(18) .
O12 C78 1.4459(19) .
C1 C2 1.489(2) .
C1 C36 1.362(2) .
C1 C48 1.486(2) .
C2 C3 1.394(2) .
C2 C7 1.396(2) .
C3 H3 0.9500 .
C3 C4 1.396(2) .
C4 C5 1.403(2) .
C4 C58 1.500(2) .
C5 C6 1.394(2) .
C6 H6 0.9500 .
C6 C7 1.389(2) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.512(2) .
C9 C10 1.396(2) .
C9 C14 1.396(2) .
C10 H10 0.9500 .
C10 C11 1.387(2) .
C11 H11 0.9500 .
C11 C12 1.397(2) .
C12 C13 1.388(2) .
C12 C15 1.513(2) .
C13 H13 0.9500 .
C13 C14 1.389(2) .
C14 H14 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.403(2) .
C16 C21 1.393(2) .
C17 C18 1.397(2) .
C17 C22 1.502(2) .
C18 H18 0.9500 .
C18 C19 1.397(2) .
C19 C20 1.395(2) .
C19 C36 1.487(2) .
C20 H20 0.9500 .
C20 C21 1.384(2) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.382(2) .
C23 C28 1.389(2) .
C24 H24 0.9500 .
C24 C25 1.392(2) .
C25 H25 0.9500 .
C25 C26 1.387(2) .
C26 C27 1.384(2) .
C27 H27 0.9500 .
C27 C28 1.389(2) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.504(2) .
C30 C31 1.407(2) .
C30 C35 1.396(2) .
C31 C32 1.390(2) .
C32 H32 0.9500 .
C32 C33 1.387(2) .
C33 H33 0.9500 .
C33 C34 1.396(2) .
C34 C35 1.399(2) .
C34 C36 1.488(2) .
C35 H35 0.9500 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.512(3) .
C38 C39 1.392(3) .
C38 C43 1.395(3) .
C39 H39 0.9500 .
C39 C40 1.391(3) .
C40 H40 0.9500 .
C40 C41 1.390(3) .
C41 C42 1.394(3) .
C41 C44 1.514(2) .
C42 H42 0.9500 .
C42 C43 1.392(3) .
C43 H43 0.9500 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.388(2) .
C45 C50 1.403(2) .
C46 H46 0.9500 .
C46 C47 1.389(2) .
C47 H47 0.9500 .
C47 C48 1.399(2) .
C48 C49 1.393(2) .
C49 H49 0.9500 .
C49 C50 1.396(2) .
C50 C51 1.501(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.383(3) .
C52 C57 1.387(2) .
C53 H53 0.9500 .
C53 C54 1.386(3) .
C54 H54 0.9500 .
C54 C55 1.391(2) .
C55 C56 1.386(3) .
C56 H56 0.9500 .
C56 C57 1.393(3) .
C57 H57 0.9500 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.4906(18) .
C59 C60 1.4905(18) 2_656
C59 C77 1.361(3) .
C60 C61 1.397(2) .
C60 C65 1.399(2) .
C61 H61 0.9500 .
C61 C62 1.395(2) .
C62 C63 1.402(2) .
C62 C88 1.507(2) .
C63 C64 1.396(2) .
C64 H64 0.9500 .
C64 C65 1.386(2) .
C65 H65 0.9500 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C82 1.513(2) 2_656
C67 H67 0.9500 .
C67 C68 1.388(3) .
C67 C69 1.398(3) 2_656
C68 C69 1.378(4) .
C69 C67 1.398(3) 2_656
C69 H69 0.9500 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C71 1.500(2) .
C71 C72 1.391(2) .
C71 C76 1.401(2) .
C72 H72 0.9500 .
C72 C73 1.395(2) .
C73 C74 1.393(2) .
C73 C77 1.4884(18) .
C74 H74 0.9500 .
C74 C75 1.389(2) .
C75 H75 0.9500 .
C75 C76 1.391(2) .
C77 C73 1.4884(18) 2_656
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C78 C79 1.511(2) .
C79 C80 1.392(2) .
C79 C84 1.393(2) .
C80 H80 0.9500 .
C80 C81 1.393(2) .
C81 H81 0.9500 .
C81 C82 1.394(2) .
C82 C66 1.513(2) 2_656
C82 C83 1.394(3) .
C83 H83 0.9500 .
C83 C84 1.390(2) .
C84 H84 0.9500 .
C85 H85 0.9500 .
C85 C86 1.378(3) .
C85 C87 1.392(3) 2_656
C86 C87 1.386(3) .
C87 C85 1.392(3) 2_656
C87 H87 0.9500 .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
Cl1 C89 1.774(3) .
Cl2 C89 1.764(2) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
Cl3 C90 1.770(3) .
Cl4 C90 1.765(2) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
Cl5 C91 1.746(4) .
Cl6 C91 1.736(4) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
Cl5' C91' 1.740(7) .
Cl6' C91' 1.767(8) .
C91' H91C 0.9900 .
C91' H91D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C52 C53 C54 -178.16(15) . .
O1 C52 C57 C56 176.58(15) . .
O2 C55 C56 C57 -178.13(15) . .
O3 C5 C6 C7 -175.94(14) . .
O3 C8 C9 C10 -122.01(16) . .
O3 C8 C9 C14 52.97(19) . .
O4 C16 C17 C18 173.88(13) . .
O4 C16 C17 C22 -8.9(2) . .
O4 C16 C21 C20 -174.72(15) . .
O5 C23 C24 C25 -179.00(15) . .
O5 C23 C28 C27 176.97(14) . .
O6 C26 C27 C28 -177.51(15) . .
O6 C29 C30 C31 -85.77(18) . .
O6 C29 C30 C35 92.55(18) . .
O7 C31 C32 C33 -174.22(15) . .
O7 C37 C38 C39 52.5(2) . .
O7 C37 C38 C43 -123.01(18) . .
O8 C45 C46 C47 -176.37(15) . .
O8 C45 C50 C49 176.26(14) . .
O8 C45 C50 C51 -5.4(2) . .
O9 C86 C87 C85 -177.04(16) . 2_656
O10 C63 C64 C65 174.06(14) . .
O11 C68 C69 C67 179.81(19) . 2_656
O11 C70 C71 C72 -96.43(19) . .
O11 C70 C71 C76 78.9(2) . .
O12 C78 C79 C80 124.88(16) . .
O12 C78 C79 C84 -50.6(2) . .
C1 C2 C3 C4 -176.97(15) . .
C1 C2 C7 C6 176.81(14) . .
C1 C48 C49 C50 -176.30(15) . .
C2 C1 C36 C19 -20.3(2) . .
C2 C1 C36 C34 157.63(14) . .
C2 C1 C48 C47 132.35(15) . .
C2 C1 C48 C49 -47.3(2) . .
C2 C3 C4 C5 0.2(2) . .
C2 C3 C4 C58 -176.62(15) . .
C3 C2 C7 C6 -4.5(2) . .
C3 C4 C5 O3 175.81(14) . .
C3 C4 C5 C6 -4.8(2) . .
C3 C4 C58 O2 93.93(18) . .
C4 C5 C6 C7 4.7(2) . .
C5 O3 C8 C9 51.98(18) . .
C5 C4 C58 O2 -82.79(19) . .
C5 C6 C7 C2 0.1(2) . .
C7 C2 C3 C4 4.4(2) . .
C8 O3 C5 C4 -158.42(14) . .
C8 O3 C5 C6 22.2(2) . .
C8 C9 C10 C11 171.25(14) . .
C8 C9 C14 C13 -170.53(15) . .
C9 C10 C11 C12 -0.7(2) . .
C10 C9 C14 C13 4.6(2) . .
C10 C11 C12 C13 4.4(2) . .
C10 C11 C12 C15 -172.65(14) . .
C11 C12 C13 C14 -3.6(2) . .
C11 C12 C15 O4 43.8(2) . .
C12 C13 C14 C9 -0.9(3) . .
C13 C12 C15 O4 -133.18(16) . .
C14 C9 C10 C11 -3.8(2) . .
C15 O4 C16 C17 -160.76(14) . .
C15 O4 C16 C21 19.9(2) . .
C15 C12 C13 C14 173.40(15) . .
C16 O4 C15 C12 55.89(19) . .
C16 C17 C18 C19 0.9(2) . .
C16 C17 C22 O5 -89.32(17) . .
C17 C16 C21 C20 6.0(2) . .
C17 C18 C19 C20 5.6(2) . .
C17 C18 C19 C36 -174.10(14) . .
C18 C17 C22 O5 87.82(18) . .
C18 C19 C20 C21 -6.5(2) . .
C18 C19 C36 C1 136.77(16) . .
C18 C19 C36 C34 -41.2(2) . .
C19 C20 C21 C16 0.8(2) . .
C20 C19 C36 C1 -42.9(2) . .
C20 C19 C36 C34 139.11(15) . .
C21 C16 C17 C18 -6.8(2) . .
C21 C16 C17 C22 170.44(15) . .
C22 O5 C23 C24 124.63(16) . .
C22 O5 C23 C28 -56.5(2) . .
C22 C17 C18 C19 -176.32(14) . .
C23 O5 C22 C17 -63.38(18) . .
C23 C24 C25 C26 2.2(3) . .
C24 C23 C28 C27 -4.1(2) . .
C24 C25 C26 O6 175.44(15) . .
C24 C25 C26 C27 -4.4(3) . .
C25 C26 C27 C28 2.3(2) . .
C26 O6 C29 C30 -58.29(18) . .
C26 C27 C28 C23 1.9(3) . .
C28 C23 C24 C25 2.1(3) . .
C29 O6 C26 C25 -71.82(19) . .
C29 O6 C26 C27 107.98(17) . .
C29 C30 C31 O7 -7.3(2) . .
C29 C30 C31 C32 172.69(15) . .
C29 C30 C35 C34 -178.08(14) . .
C30 C31 C32 C33 5.8(2) . .
C31 O7 C37 C38 54.7(2) . .
C31 C30 C35 C34 0.3(2) . .
C31 C32 C33 C34 -0.5(3) . .
C32 C33 C34 C35 -4.7(2) . .
C32 C33 C34 C36 176.19(15) . .
C33 C34 C35 C30 4.8(2) . .
C33 C34 C36 C1 -46.8(2) . .
C33 C34 C36 C19 131.20(16) . .
C35 C30 C31 O7 174.37(14) . .
C35 C30 C31 C32 -5.7(2) . .
C35 C34 C36 C1 134.16(17) . .
C35 C34 C36 C19 -47.8(2) . .
C36 C1 C2 C3 136.59(17) . .
C36 C1 C2 C7 -44.8(2) . .
C36 C1 C48 C47 -48.8(2) . .
C36 C1 C48 C49 131.55(17) . .
C36 C19 C20 C21 173.22(15) . .
C36 C34 C35 C30 -176.13(14) . .
C37 O7 C31 C30 -156.11(15) . .
C37 O7 C31 C32 23.9(2) . .
C37 C38 C39 C40 -171.72(15) . .
C37 C38 C43 C42 171.68(16) . .
C38 C39 C40 C41 -0.3(2) . .
C39 C38 C43 C42 -3.9(2) . .
C39 C40 C41 C42 -3.3(2) . .
C39 C40 C41 C44 173.67(15) . .
C40 C41 C42 C43 3.3(2) . .
C40 C41 C44 O8 -134.33(16) . .
C41 C42 C43 C38 0.3(3) . .
C42 C41 C44 O8 42.6(2) . .
C43 C38 C39 C40 4.0(2) . .
C44 O8 C45 C46 29.3(2) . .
C44 O8 C45 C50 -150.62(15) . .
C44 C41 C42 C43 -173.70(15) . .
C45 O8 C44 C41 52.31(19) . .
C45 C46 C47 C48 0.4(2) . .
C45 C50 C51 O1 -85.03(19) . .
C46 C45 C50 C49 -3.7(2) . .
C46 C45 C50 C51 174.58(16) . .
C46 C47 C48 C1 176.16(14) . .
C46 C47 C48 C49 -4.2(2) . .
C47 C48 C49 C50 4.0(2) . .
C48 C1 C2 C3 -44.6(2) . .
C48 C1 C2 C7 134.00(15) . .
C48 C1 C36 C19 160.91(14) . .
C48 C1 C36 C34 -21.2(2) . .
C48 C49 C50 C45 -0.2(2) . .
C48 C49 C50 C51 -178.50(15) . .
C49 C50 C51 O1 93.23(18) . .
C50 C45 C46 C47 3.6(2) . .
C51 O1 C52 C53 113.69(17) . .
C51 O1 C52 C57 -66.9(2) . .
C52 O1 C51 C50 -58.68(18) . .
C52 C53 C54 C55 1.7(3) . .
C53 C52 C57 C56 -4.0(3) . .
C53 C54 C55 O2 176.54(15) . .
C53 C54 C55 C56 -4.2(3) . .
C54 C55 C56 C57 2.6(2) . .
C55 O2 C58 C4 -60.63(18) . .
C55 C56 C57 C52 1.5(3) . .
C57 C52 C53 C54 2.4(3) . .
C58 O2 C55 C54 -65.65(19) . .
C58 O2 C55 C56 115.07(17) . .
C58 C4 C5 O3 -7.4(2) . .
C58 C4 C5 C6 171.96(15) . .
C59 C60 C61 C62 173.19(14) . .
C59 C60 C65 C64 -172.94(14) . .
C60 C59 C60 C61 44.27(12) 2_656 .
C60 C59 C60 C65 -136.81(15) 2_656 .
C60 C59 C77 C73 -163.59(10) . .
C60 C59 C77 C73 16.41(10) 2_656 .
C60 C59 C77 C73 -163.59(10) 2_656 2_656
C60 C59 C77 C73 16.40(10) . 2_656
C60 C61 C62 C63 -0.7(2) . .
C60 C61 C62 C88 175.35(15) . .
C61 C60 C65 C64 6.0(2) . .
C61 C62 C63 O10 -173.78(14) . .
C61 C62 C63 C64 7.2(2) . .
C61 C62 C88 O9 -87.40(18) . .
C62 C63 C64 C65 -6.9(2) . .
C63 O10 C66 C82 -53.8(2) . 2_656
C63 C62 C88 O9 88.56(18) . .
C63 C64 C65 C60 0.2(2) . .
C65 C60 C61 C62 -5.8(2) . .
C66 O10 C63 C62 161.49(14) . .
C66 O10 C63 C64 -19.5(2) . .
C66 C82 C83 C84 -173.12(14) 2_656 .
C67 C68 C69 C67 0.2(3) . 2_656
C68 O11 C70 C71 55.2(2) . .
C69 C67 C68 O11 -178.21(19) 2_656 .
C69 C67 C68 C69 1.4(3) 2_656 .
C70 O11 C68 C67 69.9(2) . .
C70 O11 C68 C69 -109.7(2) . .
C70 C71 C72 C73 176.26(16) . .
C70 C71 C76 O12 7.5(2) . .
C70 C71 C76 C75 -171.96(16) . .
C71 C72 C73 C74 -4.3(2) . .
C71 C72 C73 C77 177.61(15) . .
C72 C71 C76 O12 -177.06(14) . .
C72 C71 C76 C75 3.5(2) . .
C72 C73 C74 C75 3.7(2) . .
C72 C73 C77 C59 -129.69(12) . .
C72 C73 C77 C73 50.31(12) . 2_656
C73 C74 C75 C76 0.4(2) . .
C74 C73 C77 C59 52.32(16) . .
C74 C73 C77 C73 -127.68(16) . 2_656
C74 C75 C76 O12 176.51(15) . .
C74 C75 C76 C71 -4.1(2) . .
C76 O12 C78 C79 -50.55(19) . .
C76 C71 C72 C73 0.8(2) . .
C77 C59 C60 C61 -135.73(12) . .
C77 C59 C60 C65 43.19(15) . .
C77 C73 C74 C75 -178.22(14) . .
C78 O12 C76 C71 154.03(15) . .
C78 O12 C76 C75 -26.5(2) . .
C78 C79 C80 C81 -172.20(15) . .
C78 C79 C84 C83 172.08(14) . .
C79 C80 C81 C82 0.3(3) . .
C80 C79 C84 C83 -3.5(2) . .
C80 C81 C82 C66 172.89(15) . 2_656
C80 C81 C82 C83 -3.7(2) . .
C81 C82 C83 C84 3.5(2) . .
C82 C83 C84 C79 0.1(2) . .
C84 C79 C80 C81 3.3(2) . .
C85 C86 C87 C85 3.1(2) . 2_656
C86 O9 C88 C62 62.75(18) . .
C87 C85 C86 O9 178.65(16) 2_656 .
C87 C85 C86 C87 -1.5(2) 2_656 .
C88 O9 C86 C85 -119.11(17) . .
C88 O9 C86 C87 61.1(2) . .
C88 C62 C63 O10 10.2(2) . .
C88 C62 C63 C64 -168.87(15) . .
