#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:26:15 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560207.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_1560207
loop_
_publ_author_name
'Lu, Xuefeng'
'An, Dongyue'
'Han, Yi'
'Zou, Ya'
'Qiao, Yanjun'
'Zhang, Ning'
'Chang, Dongdong'
'Wu, Jishan'
'Liu, Yunqi'
_publ_section_title
;
 A cyclopenta-fused dibenzo[b,d]thiophene-co-phenanthrene macrocyclic
 tetraradicaloid
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3952
_journal_page_last               3957
_journal_paper_doi               10.1039/D0SC06185A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C122 H112 O4 S2'
_chemical_formula_weight         1706.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.709(4)
_cell_angle_beta                 97.475(4)
_cell_angle_gamma                95.961(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9363(5)
_cell_length_b                   15.5536(9)
_cell_length_c                   17.3731(9)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.92
_cell_measurement_theta_min      29.48
_cell_volume                     2267.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15810
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         2.694
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0915
_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)+(0.1495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3660
_reflns_number_total             7723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06185a2.cif
_cod_data_source_block           i449
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560207.cif.
;
_cod_database_code               1560207
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.12958(17) 0.43818(10) 0.83460(8) 0.0647(4) Uani 1 1 d . . . . .
O1 O 1.0816(5) 0.1356(2) 0.6594(2) 0.0646(9) Uani 1 1 d . . . . .
O2 O 1.2126(5) 0.1511(2) 0.5243(2) 0.0644(9) Uani 1 1 d . . . . .
C1 C 0.0906(7) 0.4960(4) 0.7615(3) 0.0618(12) Uani 1 1 d . . . . .
C2 C -0.0248(6) 0.5463(4) 0.7539(3) 0.0613(12) Uani 1 1 d . . . . .
H2 H -0.098122 0.552844 0.789394 0.074 Uiso 1 1 calc R U . . .
C3 C -0.0309(6) 0.5884(4) 0.6909(3) 0.0621(12) Uani 1 1 d . . . . .
C4 C 0.0766(6) 0.5719(3) 0.6354(3) 0.0566(11) Uani 1 1 d . . . . .
C5 C 0.1897(6) 0.5225(4) 0.6443(3) 0.0599(12) Uani 1 1 d . . . . .
H5 H 0.258504 0.512159 0.606334 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2053(6) 0.4860(4) 0.7104(3) 0.0572(11) Uani 1 1 d . . . . .
C7 C 0.3192(7) 0.4385(3) 0.7317(3) 0.0584(12) Uani 1 1 d . . . . .
C8 C 0.4501(7) 0.4232(3) 0.6947(3) 0.0594(12) Uani 1 1 d . . . . .
H8 H 0.469344 0.447501 0.652080 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5469(6) 0.3731(3) 0.7217(3) 0.0585(11) Uani 1 1 d . . . . .
C10 C 0.5221(7) 0.3332(4) 0.7854(3) 0.0607(12) Uani 1 1 d . . . . .
C11 C 0.3944(7) 0.3526(4) 0.8252(3) 0.0616(13) Uani 1 1 d . . . . .
H11 H 0.377146 0.330392 0.869360 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2965(7) 0.4043(3) 0.7979(3) 0.0633(13) Uani 1 1 d . . . . .
C13 C 0.6364(6) 0.2783(4) 0.7936(3) 0.0598(12) Uani 1 1 d . . . . .
C14 C 0.7321(7) 0.2804(3) 0.7334(3) 0.0611(12) Uani 1 1 d . . . . .
C15 C 0.6808(6) 0.3396(3) 0.6897(3) 0.0578(12) Uani 1 1 d . . . . .
C16 C 0.7479(7) 0.3536(4) 0.6276(3) 0.0626(13) Uani 1 1 d . . . . .
H16 H 0.712395 0.394579 0.600549 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8721(7) 0.3068(3) 0.6025(3) 0.0596(12) Uani 1 1 d . . . . .
C18 C 0.9204(7) 0.2455(3) 0.6450(3) 0.0609(12) Uani 1 1 d . . . . .
C19 C 0.8520(7) 0.2342(4) 0.7112(3) 0.0619(12) Uani 1 1 d . . . . .
H19 H 0.887986 0.195119 0.740182 0.074 Uiso 1 1 calc R U . . .
C20 C 1.0385(7) 0.1938(4) 0.6171(3) 0.0613(12) Uani 1 1 d . . . . .
C21 C 1.1031(6) 0.2028(3) 0.5527(3) 0.0595(12) Uani 1 1 d . . . . .
C22 C 1.0563(7) 0.2641(3) 0.5084(3) 0.0606(12) Uani 1 1 d . . . . .
C23 C 0.9388(6) 0.3153(3) 0.5343(3) 0.0592(12) Uani 1 1 d . . . . .
C24 C 0.8900(6) 0.3725(3) 0.4885(3) 0.0587(12) Uani 1 1 d . . . . .
H24 H 0.810351 0.406765 0.503059 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9570(6) 0.3785(3) 0.4233(3) 0.0598(12) Uani 1 1 d . . . . .
C26 C 1.0784(6) 0.3297(4) 0.3996(3) 0.0604(12) Uani 1 1 d . . . . .
C27 C 1.1259(7) 0.2716(4) 0.4422(3) 0.0633(13) Uani 1 1 d . . . . .
H27 H 1.204937 0.237218 0.426636 0.076 Uiso 1 1 calc R U . . .
C28 C -0.1286(7) 0.6467(4) 0.6690(3) 0.0617(12) Uani 1 1 d . . . . .
C29 C -0.2585(7) 0.6825(4) 0.7053(3) 0.0630(13) Uani 1 1 d . . . . .
C30 C -0.4023(6) 0.6653(4) 0.6560(3) 0.0622(12) Uani 1 1 d . . . . .
C31 C -0.5213(7) 0.7059(4) 0.6871(4) 0.0699(14) Uani 1 1 d . . . . .
H31 H -0.617840 0.694318 0.652863 0.084 Uiso 1 1 calc R U . . .
C32 C -0.5048(8) 0.7626(4) 0.7661(4) 0.0766(16) Uani 1 1 d . . . . .
C33 C -0.3639(8) 0.7777(4) 0.8152(4) 0.0775(16) Uani 1 1 d . . . . .
H33 H -0.350926 0.816205 0.869764 0.093 Uiso 1 1 calc R U . . .
C34 C -0.2397(7) 0.7381(4) 0.7871(3) 0.0671(13) Uani 1 1 d . . . . .
C35 C -0.4302(7) 0.6024(4) 0.5712(3) 0.0709(14) Uani 1 1 d . . . . .
H35A H -0.539477 0.579347 0.554350 0.106 Uiso 1 1 calc R U . . .
H35B H -0.373099 0.551523 0.568979 0.106 Uiso 1 1 calc R U . . .
H35C H -0.396408 0.634997 0.534430 0.106 Uiso 1 1 calc R U . . .
C36 C -0.6394(10) 0.8038(6) 0.7986(5) 0.096(2) Uani 1 1 d . . . . .
H36A H -0.717163 0.755459 0.800421 0.144 Uiso 1 1 calc R U . . .
H36B H -0.683031 0.836528 0.762662 0.144 Uiso 1 1 calc R U . . .
H36C H -0.604992 0.846061 0.853592 0.144 Uiso 1 1 calc R U . . .
C37 C -0.0899(9) 0.7586(5) 0.8442(4) 0.0824(17) Uani 1 1 d . . . . .
H37A H -0.084182 0.817242 0.885974 0.124 Uiso 1 1 calc R U . . .
H37B H -0.005871 0.761103 0.813510 0.124 Uiso 1 1 calc R U . . .
H37C H -0.082142 0.710869 0.870411 0.124 Uiso 1 1 calc R U . . .
C38 C 0.6576(7) 0.2230(4) 0.8506(3) 0.0620(12) Uani 1 1 d . . . . .
C39 C 0.6106(8) 0.1286(4) 0.8222(4) 0.0772(16) Uani 1 1 d . . . . .
C40 C 0.6428(9) 0.0774(5) 0.8738(4) 0.0822(17) Uani 1 1 d . . . . .
H40 H 0.609878 0.013736 0.854517 0.099 Uiso 1 1 calc R U . . .
C41 C 0.7212(8) 0.1157(4) 0.9526(3) 0.0740(15) Uani 1 1 d . . . . .
C42 C 0.7612(7) 0.2083(4) 0.9797(3) 0.0704(14) Uani 1 1 d . . . . .
H42 H 0.812419 0.236221 1.034130 0.084 Uiso 1 1 calc R U . . .
C43 C 0.7294(7) 0.2634(4) 0.9303(3) 0.0636(13) Uani 1 1 d . . . . .
C44 C 0.5269(11) 0.0824(5) 0.7366(4) 0.106(3) Uani 1 1 d . . . . .
H44A H 0.522153 0.016544 0.724231 0.159 Uiso 1 1 calc R U . . .
H44B H 0.581050 0.103051 0.698059 0.159 Uiso 1 1 calc R U . . .
H44C H 0.423129 0.097714 0.731805 0.159 Uiso 1 1 calc R U . . .
C45 C 0.7612(10) 0.0560(5) 1.0055(4) 0.0886(19) Uani 1 1 d . . . . .
H45A H 0.851714 0.028926 0.990672 0.133 Uiso 1 1 calc R U . . .
H45B H 0.675354 0.007812 0.996930 0.133 Uiso 1 1 calc R U . . .
H45C H 0.782461 0.092886 1.062948 0.133 Uiso 1 1 calc R U . . .
C46 C 0.7758(9) 0.3640(4) 0.9624(4) 0.0808(17) Uani 1 1 d . . . . .
H46A H 0.839491 0.383819 0.927020 0.121 Uiso 1 1 calc R U . . .
H46B H 0.833801 0.380211 1.017743 0.121 Uiso 1 1 calc R U . . .
H46C H 0.684511 0.393945 0.963509 0.121 Uiso 1 1 calc R U . . .
C47 C 1.0499(9) 0.0410(4) 0.6137(4) 0.0810(17) Uani 1 1 d . . . . .
H47A H 1.125499 0.026198 0.576800 0.097 Uiso 1 1 calc R U . . .
H47B H 0.947228 0.027547 0.579859 0.097 Uiso 1 1 calc R U . . .
C48 C 1.0566(8) -0.0154(4) 0.6692(4) 0.0760(15) Uani 1 1 d . . . . .
H48A H 1.155165 0.003690 0.707117 0.091 Uiso 1 1 calc R U . . .
H48B H 1.053311 -0.079522 0.636676 0.091 Uiso 1 1 calc R U . . .
C49 C 0.9298(11) -0.0095(6) 0.7179(6) 0.109(3) Uani 1 1 d . . . . .
H49A H 0.930659 0.054593 0.749779 0.131 Uiso 1 1 calc R U . . .
H49B H 0.830787 -0.031010 0.680587 0.131 Uiso 1 1 calc R U . . .
C50 C 0.9464(16) -0.0654(7) 0.7742(7) 0.141(4) Uani 1 1 d . . . . .
H50A H 0.952630 -0.127966 0.743011 0.212 Uiso 1 1 calc R U . . .
H50B H 0.857863 -0.064632 0.802158 0.212 Uiso 1 1 calc R U . . .
H50C H 1.039587 -0.040338 0.814561 0.212 Uiso 1 1 calc R U . . .
C51 C 1.3609(7) 0.1865(5) 0.5744(3) 0.0746(15) Uani 1 1 d . . . . .
H51A H 1.360705 0.177948 0.628704 0.090 Uiso 1 1 calc R U . . .
H51B H 1.384995 0.252324 0.582043 0.090 Uiso 1 1 calc R U . . .
C52 C 1.4794(7) 0.1371(4) 0.5333(3) 0.0698(14) Uani 1 1 d . . . . .
H52A H 1.575223 0.150346 0.573034 0.084 Uiso 1 1 calc R U . . .
H52B H 1.444070 0.070940 0.517238 0.084 Uiso 1 1 calc R U . . .
C53 C 1.5132(8) 0.1617(4) 0.4589(4) 0.0737(15) Uani 1 1 d . . . . .
H53A H 1.535237 0.228609 0.472711 0.088 Uiso 1 1 calc R U . . .
H53B H 1.421976 0.140236 0.415627 0.088 Uiso 1 1 calc R U . . .
C54 C 1.6484(8) 0.1202(4) 0.4268(4) 0.0789(16) Uani 1 1 d . . . . .
H54A H 1.737369 0.138399 0.470448 0.118 Uiso 1 1 calc R U . . .
H54B H 1.671841 0.141615 0.381255 0.118 Uiso 1 1 calc R U . . .
H54C H 1.623058 0.053892 0.407994 0.118 Uiso 1 1 calc R U . . .
C1X C 0.7556(12) 0.7587(6) 0.0410(6) 0.0888(18) Uani 0.779(9) 1 d D U P A 1
C2X C 0.8483(16) 0.6905(9) 0.0300(6) 0.087(2) Uani 0.779(9) 1 d D U P A 1
H2X H 0.948080 0.702828 0.061053 0.104 Uiso 0.779(9) 1 calc R U P A 1
C3X C 0.7984(12) 0.6075(7) -0.0240(6) 0.090(2) Uani 0.779(9) 1 d D U P A 1
H3X H 0.864119 0.562592 -0.030322 0.108 Uiso 0.779(9) 1 calc R U P A 1
C4X C 0.6561(16) 0.5866(9) -0.0698(7) 0.098(2) Uani 0.779(9) 1 d D U P A 1
H4X H 0.624656 0.527643 -0.107591 0.117 Uiso 0.779(9) 1 calc R U P A 1
C5X C 0.5550(14) 0.6512(8) -0.0618(6) 0.100(2) Uani 0.779(9) 1 d D U P A 1
H5X H 0.454942 0.638330 -0.092659 0.120 Uiso 0.779(9) 1 calc R U P A 1
C6X C 0.6154(17) 0.7380(10) -0.0032(10) 0.093(2) Uani 0.779(9) 1 d D U P A 1
H6X H 0.551363 0.783843 0.004565 0.112 Uiso 0.779(9) 1 calc R U P A 1
C7X C 0.8127(17) 0.8462(8) 0.1044(7) 0.105(3) Uani 0.779(9) 1 d D U P A 1
H7X1 H 0.738359 0.888057 0.103192 0.158 Uiso 0.779(9) 1 calc R U P A 1
H7X2 H 0.910092 0.872106 0.094123 0.158 Uiso 0.779(9) 1 calc R U P A 1
H7X3 H 0.827771 0.836598 0.158061 0.158 Uiso 0.779(9) 1 calc R U P A 1
C1Y C 0.684(3) 0.6649(18) -0.0307(17) 0.094(3) Uani 0.221(9) 1 d D U P A 2
C2Y C 0.589(5) 0.732(3) -0.015(4) 0.095(3) Uani 0.221(9) 1 d D U P A 2
H2Y H 0.488400 0.719879 -0.044117 0.114 Uiso 0.221(9) 1 calc R U P A 2
C3Y C 0.638(4) 0.815(2) 0.0423(19) 0.096(3) Uani 0.221(9) 1 d D U P A 2
H3Y H 0.568623 0.856321 0.056410 0.115 Uiso 0.221(9) 1 calc R U P A 2
C4Y C 0.785(4) 0.837(2) 0.078(3) 0.097(4) Uani 0.221(9) 1 d D U P A 2
H4Y H 0.826302 0.898366 0.104816 0.116 Uiso 0.221(9) 1 calc R U P A 2
C5Y C 0.879(3) 0.768(2) 0.0766(18) 0.096(3) Uani 0.221(9) 1 d D U P A 2
H5Y H 0.967801 0.775290 0.116067 0.115 Uiso 0.221(9) 1 calc R U P A 2
C6Y C 0.828(5) 0.685(3) 0.009(3) 0.091(3) Uani 0.221(9) 1 d D U P A 2
H6Y H 0.897611 0.644001 -0.006607 0.109 Uiso 0.221(9) 1 calc R U P A 2
C7Y C 0.622(5) 0.582(2) -0.096(2) 0.099(4) Uani 0.221(9) 1 d D U P A 2
H7Y1 H 0.703493 0.559236 -0.125692 0.148 Uiso 0.221(9) 1 calc R U P A 2
H7Y2 H 0.541329 0.593774 -0.133947 0.148 Uiso 0.221(9) 1 calc R U P A 2
H7Y3 H 0.579444 0.535634 -0.073329 0.148 Uiso 0.221(9) 1 calc R U P 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 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C1 92.8(3) . . ?
C20 O1 C47 115.3(4) . . ?
C21 O2 C51 111.5(4) . . ?
C2 C1 C6 122.9(5) . . ?
C2 C1 S1 128.0(4) . . ?
C6 C1 S1 109.1(4) . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C28 C3 C2 132.0(5) . . ?
C28 C3 C4 108.8(4) . . ?
C2 C3 C4 119.2(5) . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 C25 130.2(5) . 2_666 ?
C3 C4 C25 107.8(5) . 2_666 ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 127.6(5) . . ?
C7 C6 C1 114.3(4) . . ?
C5 C6 C1 118.1(5) . . ?
C6 C7 C8 126.2(4) . . ?
C6 C7 C12 114.1(5) . . ?
C8 C7 C12 119.6(5) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 123.3(5) . . ?
C8 C9 C15 129.6(5) . . ?
C10 C9 C15 106.8(4) . . ?
C13 C10 C11 132.9(5) . . ?
C13 C10 C9 108.8(5) . . ?
C11 C10 C9 118.3(5) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 122.3(5) . . ?
C11 C12 S1 128.1(4) . . ?
C7 C12 S1 109.6(4) . . ?
C10 C13 C14 108.2(4) . . ?
C10 C13 C38 128.5(5) . . ?
C14 C13 C38 123.2(5) . . ?
C19 C14 C15 119.3(5) . . ?
C19 C14 C13 131.9(5) . . ?
C15 C14 C13 108.7(5) . . ?
C16 C15 C14 122.0(5) . . ?
C16 C15 C9 130.5(5) . . ?
C14 C15 C9 107.4(5) . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C23 C17 C18 120.4(5) . . ?
C23 C17 C16 122.0(5) . . ?
C18 C17 C16 117.5(5) . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 C20 120.9(5) . . ?
C17 C18 C20 118.0(5) . . ?
C14 C19 C18 119.7(5) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 O1 122.3(5) . . ?
C21 C20 C18 121.4(5) . . ?
O1 C20 C18 116.3(5) . . ?
C20 C21 O2 121.4(4) . . ?
C20 C21 C22 121.8(5) . . ?
O2 C21 C22 116.7(5) . . ?
C27 C22 C23 122.0(5) . . ?
C27 C22 C21 120.1(5) . . ?
C23 C22 C21 117.9(5) . . ?
C24 C23 C22 117.3(5) . . ?
C24 C23 C17 122.2(5) . . ?
C22 C23 C17 120.5(4) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 122.1(5) . . ?
C24 C25 C4 131.0(5) . 2_666 ?
C26 C25 C4 106.8(5) . 2_666 ?
C27 C26 C25 118.7(5) . . ?
C27 C26 C28 132.4(5) . 2_666 ?
C25 C26 C28 108.9(4) . 2_666 ?
C26 C27 C22 119.5(5) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C3 C28 C26 107.6(5) . 2_666 ?
C3 C28 C29 130.2(5) . . ?
C26 C28 C29 122.2(5) 2_666 . ?
C30 C29 C34 119.1(5) . . ?
C30 C29 C28 119.1(5) . . ?
C34 C29 C28 121.6(5) . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 C35 119.3(5) . . ?
C29 C30 C35 121.1(5) . . ?
C32 C31 C30 122.3(6) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 117.9(6) . . ?
C31 C32 C36 120.7(6) . . ?
C33 C32 C36 121.4(6) . . ?
C32 C33 C34 122.2(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C29 118.7(6) . . ?
C33 C34 C37 118.8(5) . . ?
C29 C34 C37 122.4(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 119.6(5) . . ?
C43 C38 C13 120.4(5) . . ?
C39 C38 C13 120.0(5) . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 C44 119.6(6) . . ?
C38 C39 C44 121.2(5) . . ?
C39 C40 C41 122.3(6) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 117.3(5) . . ?
C42 C41 C45 122.4(6) . . ?
C40 C41 C45 120.4(6) . . ?
C41 C42 C43 122.7(5) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C38 C43 C42 118.8(5) . . ?
C38 C43 C46 120.4(5) . . ?
C42 C43 C46 120.7(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 110.4(5) . . ?
O1 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
O1 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 113.7(6) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 110.8(8) . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 C52 109.1(5) . . ?
O2 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
O2 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 114.1(5) . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 111.9(5) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C6X C1X C2X 117.4(12) . . ?
C6X C1X C7X 123.8(11) . . ?
C2X C1X C7X 118.6(11) . . ?
C3X C2X C1X 121.1(11) . . ?
C3X C2X H2X 119.5 . . ?
C1X C2X H2X 119.5 . . ?
C2X C3X C4X 121.6(11) . . ?
C2X C3X H3X 119.2 . . ?
C4X C3X H3X 119.2 . . ?
C3X C4X C5X 120.9(12) . . ?
C3X C4X H4X 119.6 . . ?
C5X C4X H4X 119.6 . . ?
C4X C5X C6X 114.6(11) . . ?
C4X C5X H5X 122.7 . . ?
C6X C5X H5X 122.7 . . ?
C1X C6X C5X 124.4(12) . . ?
C1X C6X H6X 117.8 . . ?
C5X C6X H6X 117.8 . . ?
C1X C7X H7X1 109.5 . . ?
C1X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C1X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 109.5 . . ?
C6Y C1Y C2Y 118(2) . . ?
C6Y C1Y C7Y 125(2) . . ?
C2Y C1Y C7Y 117(2) . . ?
C3Y C2Y C1Y 122(2) . . ?
C3Y C2Y H2Y 119.1 . . ?
C1Y C2Y H2Y 119.1 . . ?
C4Y C3Y C2Y 120(3) . . ?
C4Y C3Y H3Y 120.1 . . ?
C2Y C3Y H3Y 120.1 . . ?
C3Y C4Y C5Y 120(3) . . ?
C3Y C4Y H4Y 119.8 . . ?
C5Y C4Y H4Y 119.8 . . ?
C4Y C5Y C6Y 114(2) . . ?
C4Y C5Y H5Y 123.1 . . ?
C6Y C5Y H5Y 123.1 . . ?
C1Y C6Y C5Y 122(3) . . ?
C1Y C6Y H6Y 119.1 . . ?
C5Y C6Y H6Y 119.1 . . ?
C1Y C7Y H7Y1 109.5 . . ?
C1Y C7Y H7Y2 109.5 . . ?
H7Y1 C7Y H7Y2 109.5 . . ?
C1Y C7Y H7Y3 109.5 . . ?
H7Y1 C7Y H7Y3 109.5 . . ?
H7Y2 C7Y H7Y3 109.5 . . ?
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
S1 C12 1.768(6) . ?
S1 C1 1.775(5) . ?
O1 C20 1.375(6) . ?
O1 C47 1.434(7) . ?
O2 C21 1.381(7) . ?
O2 C51 1.446(7) . ?
C1 C2 1.373(8) . ?
C1 C6 1.433(8) . ?
C2 C3 1.425(8) . ?
C2 H2 0.9500 . ?
C3 C28 1.417(8) . ?
C3 C4 1.438(8) . ?
C4 C5 1.352(8) . ?
C4 C25 1.464(7) 2_666 ?
C5 C6 1.417(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(7) . ?
C7 C8 1.415(8) . ?
C7 C12 1.428(7) . ?
C8 C9 1.349(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.446(7) . ?
C9 C15 1.466(8) . ?
C10 C13 1.416(8) . ?
C10 C11 1.425(8) . ?
C11 C12 1.377(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.438(8) . ?
C13 C38 1.494(7) . ?
C14 C19 1.386(8) . ?
C14 C15 1.426(7) . ?
C15 C16 1.360(8) . ?
C16 C17 1.436(8) . ?
C16 H16 0.9500 . ?
C17 C23 1.426(8) . ?
C17 C18 1.431(7) . ?
C18 C19 1.415(8) . ?
C18 C20 1.443(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.359(8) . ?
C21 C22 1.446(7) . ?
C22 C27 1.406(8) . ?
C22 C23 1.425(8) . ?
C23 C24 1.419(7) . ?
C24 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(8) . ?
C26 C27 1.388(7) . ?
C26 C28 1.454(8) 2_666 ?
C27 H27 0.9500 . ?
C28 C29 1.476(9) . ?
C29 C30 1.402(8) . ?
C29 C34 1.413(8) . ?
C30 C31 1.383(9) . ?
C30 C35 1.489(8) . ?
C31 C32 1.382(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(10) . ?
C32 C36 1.518(10) . ?
C33 C34 1.399(9) . ?
C33 H33 0.9500 . ?
C34 C37 1.504(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.382(7) . ?
C38 C39 1.406(9) . ?
C39 C40 1.383(9) . ?
C39 C44 1.508(8) . ?
C40 C41 1.384(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(9) . ?
C41 C45 1.518(8) . ?
C42 C43 1.400(8) . ?
C42 H42 0.9500 . ?
C43 C46 1.494(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.480(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.494(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.488(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.508(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.507(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.523(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C1X C6X 1.337(16) . ?
C1X C2X 1.398(16) . ?
C1X C7X 1.474(13) . ?
C2X C3X 1.350(17) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.363(16) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.409(17) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.438(17) . ?
C5X H5X 0.9500 . ?
C6X H6X 0.9500 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 0.9800 . ?
C1Y C6Y 1.34(2) . ?
C1Y C2Y 1.40(2) . ?
C1Y C7Y 1.46(2) . ?
C2Y C3Y 1.36(2) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.34(2) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.43(3) . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.45(2) . ?
C5Y H5Y 0.9500 . ?
C6Y H6Y 0.9500 . ?
C7Y H7Y1 0.9800 . ?
C7Y H7Y2 0.9800 . ?
C7Y H7Y3 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 S1 C1 C2 -176.4(5) . . . . ?
C12 S1 C1 C6 1.0(4) . . . . ?
C6 C1 C2 C3 1.4(8) . . . . ?
S1 C1 C2 C3 178.6(4) . . . . ?
C1 C2 C3 C28 -177.0(6) . . . . ?
C1 C2 C3 C4 3.9(8) . . . . ?
C28 C3 C4 C5 176.3(5) . . . . ?
C2 C3 C4 C5 -4.4(8) . . . . ?
C28 C3 C4 C25 -0.4(6) . . . 2_666 ?
C2 C3 C4 C25 178.9(5) . . . 2_666 ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C25 C4 C5 C6 175.2(5) 2_666 . . . ?
C4 C5 C6 C7 -175.9(5) . . . . ?
C4 C5 C6 C1 5.8(8) . . . . ?
C2 C1 C6 C7 175.1(5) . . . . ?
S1 C1 C6 C7 -2.5(6) . . . . ?
C2 C1 C6 C5 -6.4(8) . . . . ?
S1 C1 C6 C5 176.0(4) . . . . ?
C5 C6 C7 C8 5.4(9) . . . . ?
C1 C6 C7 C8 -176.3(5) . . . . ?
C5 C6 C7 C12 -175.3(5) . . . . ?
C1 C6 C7 C12 3.1(7) . . . . ?
C6 C7 C8 C9 -178.1(5) . . . . ?
C12 C7 C8 C9 2.6(8) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C7 C8 C9 C15 173.3(5) . . . . ?
C8 C9 C10 C13 174.5(5) . . . . ?
C15 C9 C10 C13 0.8(6) . . . . ?
C8 C9 C10 C11 -4.2(8) . . . . ?
C15 C9 C10 C11 -177.9(5) . . . . ?
C13 C10 C11 C12 -174.9(6) . . . . ?
C9 C10 C11 C12 3.5(7) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C10 C11 C12 S1 179.5(4) . . . . ?
C6 C7 C12 C11 177.3(5) . . . . ?
C8 C7 C12 C11 -3.2(8) . . . . ?
C6 C7 C12 S1 -2.2(6) . . . . ?
C8 C7 C12 S1 177.3(4) . . . . ?
C1 S1 C12 C11 -178.9(5) . . . . ?
C1 S1 C12 C7 0.6(4) . . . . ?
C11 C10 C13 C14 176.6(6) . . . . ?
C9 C10 C13 C14 -1.8(6) . . . . ?
C11 C10 C13 C38 -1.1(10) . . . . ?
C9 C10 C13 C38 -179.5(5) . . . . ?
C10 C13 C14 C19 -174.6(6) . . . . ?
C38 C13 C14 C19 3.2(9) . . . . ?
C10 C13 C14 C15 2.2(6) . . . . ?
C38 C13 C14 C15 -180.0(5) . . . . ?
C19 C14 C15 C16 -1.3(8) . . . . ?
C13 C14 C15 C16 -178.6(5) . . . . ?
C19 C14 C15 C9 175.6(5) . . . . ?
C13 C14 C15 C9 -1.7(6) . . . . ?
C8 C9 C15 C16 3.9(9) . . . . ?
C10 C9 C15 C16 177.1(5) . . . . ?
C8 C9 C15 C14 -172.6(5) . . . . ?
C10 C9 C15 C14 0.6(6) . . . . ?
C14 C15 C16 C17 1.5(8) . . . . ?
C9 C15 C16 C17 -174.6(5) . . . . ?
C15 C16 C17 C23 175.9(5) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C23 C17 C18 C19 -178.0(5) . . . . ?
C16 C17 C18 C19 -2.3(8) . . . . ?
C23 C17 C18 C20 0.5(8) . . . . ?
C16 C17 C18 C20 176.1(5) . . . . ?
C15 C14 C19 C18 -0.7(8) . . . . ?
C13 C14 C19 C18 175.8(5) . . . . ?
C17 C18 C19 C14 2.5(8) . . . . ?
C20 C18 C19 C14 -175.9(5) . . . . ?
C47 O1 C20 C21 -64.9(7) . . . . ?
C47 O1 C20 C18 115.4(6) . . . . ?
C19 C18 C20 C21 178.8(5) . . . . ?
C17 C18 C20 C21 0.3(8) . . . . ?
C19 C18 C20 O1 -1.5(7) . . . . ?
C17 C18 C20 O1 -179.9(5) . . . . ?
O1 C20 C21 O2 2.4(8) . . . . ?
C18 C20 C21 O2 -177.9(5) . . . . ?
O1 C20 C21 C22 179.7(5) . . . . ?
C18 C20 C21 C22 -0.5(8) . . . . ?
C51 O2 C21 C20 -79.3(6) . . . . ?
C51 O2 C21 C22 103.3(5) . . . . ?
C20 C21 C22 C27 179.9(5) . . . . ?
O2 C21 C22 C27 -2.6(8) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
O2 C21 C22 C23 177.4(4) . . . . ?
C27 C22 C23 C24 2.3(8) . . . . ?
C21 C22 C23 C24 -177.7(5) . . . . ?
C27 C22 C23 C17 -179.2(5) . . . . ?
C21 C22 C23 C17 0.9(8) . . . . ?
C18 C17 C23 C24 177.4(5) . . . . ?
C16 C17 C23 C24 2.0(8) . . . . ?
C18 C17 C23 C22 -1.1(8) . . . . ?
C16 C17 C23 C22 -176.5(5) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C17 C23 C24 C25 -179.9(5) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
C23 C24 C25 C4 176.6(5) . . . 2_666 ?
C24 C25 C26 C27 2.5(8) . . . . ?
C4 C25 C26 C27 -175.6(5) 2_666 . . . ?
C24 C25 C26 C28 -177.6(5) . . . 2_666 ?
C4 C25 C26 C28 4.2(6) 2_666 . . 2_666 ?
C25 C26 C27 C22 -1.6(8) . . . . ?
C28 C26 C27 C22 178.6(5) 2_666 . . . ?
C23 C22 C27 C26 -0.8(8) . . . . ?
C21 C22 C27 C26 179.1(5) . . . . ?
C2 C3 C28 C26 178.6(6) . . . 2_666 ?
C4 C3 C28 C26 -2.2(6) . . . 2_666 ?
C2 C3 C28 C29 -0.4(10) . . . . ?
C4 C3 C28 C29 178.8(5) . . . . ?
C3 C28 C29 C30 -122.5(6) . . . . ?
C26 C28 C29 C30 58.6(7) 2_666 . . . ?
C3 C28 C29 C34 61.4(8) . . . . ?
C26 C28 C29 C34 -117.5(6) 2_666 . . . ?
C34 C29 C30 C31 2.6(8) . . . . ?
C28 C29 C30 C31 -173.7(5) . . . . ?
C34 C29 C30 C35 -176.0(5) . . . . ?
C28 C29 C30 C35 7.7(8) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C35 C30 C31 C32 177.8(5) . . . . ?
C30 C31 C32 C33 -0.7(9) . . . . ?
C30 C31 C32 C36 -178.4(6) . . . . ?
C31 C32 C33 C34 0.4(10) . . . . ?
C36 C32 C33 C34 178.1(6) . . . . ?
C32 C33 C34 C29 1.4(9) . . . . ?
C32 C33 C34 C37 179.6(6) . . . . ?
C30 C29 C34 C33 -2.9(8) . . . . ?
C28 C29 C34 C33 173.3(5) . . . . ?
C30 C29 C34 C37 179.0(5) . . . . ?
C28 C29 C34 C37 -4.8(8) . . . . ?
C10 C13 C38 C43 -81.6(8) . . . . ?
C14 C13 C38 C43 101.1(7) . . . . ?
C10 C13 C38 C39 101.3(7) . . . . ?
C14 C13 C38 C39 -76.1(8) . . . . ?
C43 C38 C39 C40 -2.6(10) . . . . ?
C13 C38 C39 C40 174.5(6) . . . . ?
C43 C38 C39 C44 177.8(7) . . . . ?
C13 C38 C39 C44 -5.1(10) . . . . ?
C38 C39 C40 C41 -0.6(12) . . . . ?
C44 C39 C40 C41 179.0(8) . . . . ?
C39 C40 C41 C42 2.8(11) . . . . ?
C39 C40 C41 C45 -176.7(7) . . . . ?
C40 C41 C42 C43 -1.8(10) . . . . ?
C45 C41 C42 C43 177.7(6) . . . . ?
C39 C38 C43 C42 3.5(9) . . . . ?
C13 C38 C43 C42 -173.6(5) . . . . ?
C39 C38 C43 C46 -178.0(6) . . . . ?
C13 C38 C43 C46 4.8(9) . . . . ?
C41 C42 C43 C38 -1.3(10) . . . . ?
C41 C42 C43 C46 -179.7(6) . . . . ?
C20 O1 C47 C48 -162.9(5) . . . . ?
O1 C47 C48 C49 68.8(8) . . . . ?
C47 C48 C49 C50 -178.2(8) . . . . ?
C21 O2 C51 C52 -171.0(5) . . . . ?
O2 C51 C52 C53 72.1(7) . . . . ?
C51 C52 C53 C54 172.0(6) . . . . ?
C6X C1X C2X C3X 1(2) . . . . ?
C7X C1X C2X C3X 176.4(10) . . . . ?
C1X C2X C3X C4X -0.2(18) . . . . ?
C2X C3X C4X C5X -0.4(18) . . . . ?
C3X C4X C5X C6X 0.4(18) . . . . ?
C2X C1X C6X C5X -1(3) . . . . ?
C7X C1X C6X C5X -176.2(13) . . . . ?
C4X C5X C6X C1X 0(2) . . . . ?
C6Y C1Y C2Y C3Y -3(9) . . . . ?
C7Y C1Y C2Y C3Y -176(5) . . . . ?
C1Y C2Y C3Y C4Y 7(9) . . . . ?
C2Y C3Y C4Y C5Y -19(7) . . . . ?
C3Y C4Y C5Y C6Y 24(6) . . . . ?
C2Y C1Y C6Y C5Y 10(8) . . . . ?
C7Y C1Y C6Y C5Y -177(4) . . . . ?
C4Y C5Y C6Y C1Y -20(7) . . . . ?
