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#$Date: 2020-06-04 04:12:47 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134997.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_4134997
loop_
_publ_author_name
'Nogami, Juntaro'
'Tanaka, Yusuke'
'Sugiyama, Haruki'
'Uekusa, Hidehiro'
'Muranaka, Atsuya'
'Uchiyama, Masanobu'
'Tanaka, Ken'
_publ_section_title
;
 Enantioselective Synthesis of Planar Chiral Zigzag-Type Cyclophenylene
 Belts by Rhodium-Catalyzed Alkyne Cyclotrimerization.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9834
_journal_page_last               9842
_journal_paper_doi               10.1021/jacs.0c03684
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C88 H96 O8'
_chemical_formula_sum            'C88 H96 O8'
_chemical_formula_weight         1281.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.2810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6169(4)
_cell_length_b                   15.2269(4)
_cell_length_c                   29.4261(6)
_cell_measurement_reflns_used    27136
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      3.08
_cell_volume                     7712.9(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2018/8 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            86722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.074
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         14094
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.1574
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3985
_refine_ls_wR_factor_ref         0.4436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6711
_reflns_number_total             14094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03684_si_002.cif
_cod_data_source_block           shelx_sq
_cod_depositor_comments          'Adding full bibliography for 4134997.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134997
_shelx_shelxl_version_number     2018/3
_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_min   0.887
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C73 C 0.2021(4) 0.9294(5) 0.37125(19) 0.0719(18) Uani 1 1 d D . . . .
H73A H 0.245753 0.967006 0.369222 0.086 Uiso 0.631(9) 1 d R U P A 1
H73B H 0.157603 0.950926 0.348702 0.086 Uiso 0.631(9) 1 d R U P A 1
H73C H 0.173953 0.961366 0.344382 0.086 Uiso 0.369(9) 1 d R U P A 2
H73D H 0.250113 0.960666 0.383462 0.086 Uiso 0.369(9) 1 d R U P A 2
C74 C 0.1642(9) 0.9258(7) 0.4136(4) 0.079(4) Uani 0.631(9) 1 d D U P A 1
H74A H 0.114668 0.893065 0.405167 0.094 Uiso 0.631(9) 1 calc R U P A 1
H74B H 0.198787 0.893273 0.438998 0.094 Uiso 0.631(9) 1 calc R U P A 1
C76 C 0.0770(7) 1.0438(9) 0.3972(4) 0.122(5) Uani 0.631(9) 1 d D U P A 1
H76A H 0.061457 1.102457 0.405414 0.182 Uiso 0.631(9) 1 calc R U P A 1
H76B H 0.087772 1.045233 0.365824 0.182 Uiso 0.631(9) 1 calc R U P A 1
H76C H 0.035010 1.002019 0.397900 0.182 Uiso 0.631(9) 1 calc R U P A 1
C75 C 0.1484(7) 1.0160(7) 0.4311(3) 0.079(3) Uani 0.631(9) 1 d D U P A 1
H75A H 0.138936 1.012984 0.463083 0.095 Uiso 0.631(9) 1 calc R U P A 1
H75B H 0.192127 1.056550 0.430745 0.095 Uiso 0.631(9) 1 calc R U P A 1
C74B C 0.1940(10) 0.9482(18) 0.4204(4) 0.086(8) Uani 0.369(9) 1 d D U P A 2
H74C H 0.226794 0.906933 0.442116 0.103 Uiso 0.369(9) 1 calc R U P A 2
H74D H 0.211822 1.008681 0.429201 0.103 Uiso 0.369(9) 1 calc R U P A 2
C76B C 0.0985(11) 0.9676(17) 0.4710(6) 0.122(9) Uani 0.369(9) 1 d D U P A 2
H76D H 0.043717 0.960374 0.472232 0.183 Uiso 0.369(9) 1 calc R U P A 2
H76E H 0.130816 0.931999 0.495407 0.183 Uiso 0.369(9) 1 calc R U P A 2
H76F H 0.113101 1.029589 0.475827 0.183 Uiso 0.369(9) 1 calc R U P A 2
C75B C 0.1107(11) 0.938(2) 0.4239(7) 0.131(9) Uani 0.369(9) 1 d D U P A 2
H75C H 0.095104 0.875941 0.418875 0.158 Uiso 0.369(9) 1 calc R U P A 2
H75D H 0.077374 0.973614 0.399278 0.158 Uiso 0.369(9) 1 calc R U P A 2
C51 C 0.7806(4) 0.4179(7) 0.3651(2) 0.075(3) Uani 0.833(10) 1 d D U P B 1
H51A H 0.762574 0.356503 0.359552 0.090 Uiso 0.833(10) 1 calc R U P B 1
H51B H 0.787575 0.441991 0.334997 0.090 Uiso 0.833(10) 1 calc R U P B 1
C52 C 0.8586(4) 0.4169(7) 0.3982(2) 0.089(3) Uani 0.833(10) 1 d D U P B 1
H52A H 0.896481 0.384488 0.384072 0.106 Uiso 0.833(10) 1 calc R U P B 1
H52B H 0.854282 0.386311 0.427266 0.106 Uiso 0.833(10) 1 calc R U P B 1
C53 C 0.8869(6) 0.5095(8) 0.4093(4) 0.117(5) Uani 0.833(10) 1 d D U P B 1
H53A H 0.882275 0.543569 0.380166 0.140 Uiso 0.833(10) 1 calc R U P B 1
H53B H 0.854743 0.538635 0.428708 0.140 Uiso 0.833(10) 1 calc R U P B 1
C54 C 0.9703(6) 0.5068(10) 0.4349(5) 0.180(7) Uani 0.833(10) 1 d D U P B 1
H54A H 0.989111 0.566763 0.442278 0.270 Uiso 0.833(10) 1 calc R U P B 1
H54B H 0.974340 0.473421 0.463849 0.270 Uiso 0.833(10) 1 calc R U P B 1
H54C H 1.001792 0.478340 0.415448 0.270 Uiso 0.833(10) 1 calc R U P B 1
C54B C 0.953(2) 0.371(2) 0.4258(13) 0.100(16) Uani 0.167(10) 1 d D U P B 2
H54D H 1.003448 0.342754 0.425454 0.150 Uiso 0.167(10) 1 calc R U P B 2
H54E H 0.952098 0.388555 0.457563 0.150 Uiso 0.167(10) 1 calc R U P B 2
H54F H 0.911322 0.328732 0.414549 0.150 Uiso 0.167(10) 1 calc R U P B 2
C53B C 0.9432(17) 0.449(2) 0.3948(14) 0.074(11) Uani 0.167(10) 1 d D U P B 2
H53C H 0.945649 0.431129 0.362877 0.088 Uiso 0.167(10) 1 calc R U P B 2
H53D H 0.986435 0.490967 0.405901 0.088 Uiso 0.167(10) 1 calc R U P B 2
C52B C 0.8669(18) 0.496(3) 0.3937(14) 0.058(11) Uani 0.167(10) 1 d D U P B 2
H52C H 0.857514 0.490456 0.425637 0.070 Uiso 0.167(10) 1 calc R U P B 2
H52D H 0.876728 0.558509 0.388996 0.070 Uiso 0.167(10) 1 calc R U P B 2
C51B C 0.7902(14) 0.475(4) 0.3615(13) 0.090(12) Uani 0.167(10) 1 d D U P B 2
H51C H 0.795885 0.417873 0.346552 0.108 Uiso 0.167(10) 1 calc R U P B 2
H51D H 0.781530 0.519886 0.336596 0.108 Uiso 0.167(10) 1 calc R U P B 2
C29 C 0.6643(3) 0.8233(4) 0.07543(17) 0.0649(17) Uani 1 1 d . . . . .
H29A H 0.702932 0.857146 0.098107 0.078 Uiso 1 1 calc R U . . .
H29B H 0.618172 0.861081 0.065081 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2290(4) 0.4148(5) 0.0746(2) 0.0727(18) Uani 1 1 d . . . . .
C24 C 0.5743(3) 0.6948(4) 0.07809(17) 0.0604(16) Uani 1 1 d . . . . .
C37 C 0.5905(3) 0.4983(4) 0.15966(18) 0.0661(16) Uani 1 1 d . . . . .
H37A H 0.545966 0.503360 0.175085 0.079 Uiso 1 1 calc R U . . .
H37B H 0.577769 0.452689 0.135254 0.079 Uiso 1 1 calc R U . . .
O1 O 0.4920(2) 0.4704(3) 0.43687(11) 0.0619(11) Uani 1 1 d . . . . .
C1 C 0.0146(4) 0.1896(5) 0.1690(2) 0.092(2) Uani 1 1 d . . . . .
H1A H -0.019810 0.154314 0.183852 0.137 Uiso 1 1 calc R U . . .
H1B H -0.016238 0.233358 0.148524 0.137 Uiso 1 1 calc R U . . .
H1C H 0.041198 0.151335 0.150613 0.137 Uiso 1 1 calc R U . . .
C68 C 0.2842(3) 0.7933(5) 0.38672(18) 0.0650(17) Uani 1 1 d . . . . .
O2 O 0.6880(2) 0.7216(3) 0.32905(11) 0.0691(12) Uani 1 1 d . . . . .
C2 C 0.0747(3) 0.2364(5) 0.2063(2) 0.081(2) Uani 1 1 d . . . . .
H2A H 0.047219 0.273771 0.225195 0.097 Uiso 1 1 calc R U . . .
H2B H 0.104607 0.191817 0.227282 0.097 Uiso 1 1 calc R U . . .
O3 O 0.4208(2) 0.8200(3) 0.41307(12) 0.0630(11) Uani 1 1 d . . . . .
C3 C 0.1306(3) 0.2928(5) 0.1868(2) 0.0779(19) Uani 1 1 d . . . . .
H3A H 0.158547 0.255227 0.168254 0.093 Uiso 1 1 calc R U . . .
H3B H 0.169503 0.317755 0.212827 0.093 Uiso 1 1 calc R U . . .
O4 O 0.4386(2) 0.7223(3) 0.04853(12) 0.0658(11) Uani 1 1 d . . . . .
C4 C 0.0911(3) 0.3678(5) 0.15605(19) 0.0754(19) Uani 1 1 d . . . . .
H4A H 0.046655 0.343755 0.133073 0.091 Uiso 1 1 calc R U . . .
H4B H 0.070256 0.410288 0.175747 0.091 Uiso 1 1 calc R U . . .
O5 O 0.1833(2) 0.5243(3) 0.30955(11) 0.0671(11) Uani 1 1 d . . . . .
C5 C 0.1442(3) 0.4162(5) 0.13028(19) 0.0716(18) Uani 1 1 d . . . . .
O6 O 0.6582(2) 0.4716(3) 0.19334(11) 0.0724(12) Uani 1 1 d . . . . .
C6 C 0.1715(4) 0.3734(5) 0.0945(2) 0.077(2) Uani 1 1 d . . . . .
O7 O 0.1630(2) 0.6855(3) 0.14052(12) 0.0782(13) Uani 1 1 d . . . . .
O8 O 0.3573(2) 0.3790(4) 0.06774(14) 0.0813(13) Uani 1 1 d . . . . .
C8 C 0.2468(3) 0.5044(5) 0.08227(17) 0.0672(18) Uani 1 1 d . . . . .
C9 C 0.2123(3) 0.5513(5) 0.11246(18) 0.0663(17) Uani 1 1 d . . . . .
C10 C 0.1682(3) 0.5056(5) 0.14069(18) 0.0684(18) Uani 1 1 d . . . . .
C11 C 0.1405(4) 0.2863(6) 0.0758(2) 0.106(3) Uani 1 1 d D U . . .
H11A H 0.111401 0.258809 0.096410 0.127 Uiso 0.692(18) 1 d R U P C 1
H11B H 0.184801 0.249161 0.074601 0.127 Uiso 0.692(18) 1 d R U P C 1
H11C H 0.099071 0.274721 0.091980 0.127 Uiso 0.308(18) 1 d R U P C 2
H11D H 0.183051 0.249300 0.091191 0.127 Uiso 0.308(18) 1 d R U P C 2
C14 C -0.0384(7) 0.3515(14) -0.0235(3) 0.128(7) Uani 0.692(18) 1 d D U P C 1
H14A H -0.084623 0.385824 -0.021386 0.192 Uiso 0.692(18) 1 calc R U P C 1
H14B H -0.011161 0.380194 -0.045234 0.192 Uiso 0.692(18) 1 calc R U P C 1
H14C H -0.054171 0.292276 -0.034744 0.192 Uiso 0.692(18) 1 calc R U P C 1
C13 C 0.0149(5) 0.3457(10) 0.0240(3) 0.097(4) Uani 0.692(18) 1 d D U P C 1
H13A H -0.014173 0.318503 0.045614 0.116 Uiso 0.692(18) 1 calc R U P C 1
H13B H 0.028711 0.406163 0.035154 0.116 Uiso 0.692(18) 1 calc R U P C 1
C12 C 0.0894(6) 0.2945(10) 0.0266(3) 0.090(5) Uani 0.692(18) 1 d D U P C 1
H12A H 0.120034 0.323398 0.006243 0.108 Uiso 0.692(18) 1 calc R U P C 1
H12B H 0.075997 0.234813 0.014126 0.108 Uiso 0.692(18) 1 calc R U P C 1
C12B C 0.1183(19) 0.244(2) 0.0284(7) 0.133(11) Uani 0.308(18) 1 d D U P C 2
H12C H 0.112773 0.179292 0.029936 0.160 Uiso 0.308(18) 1 calc R U P C 2
H12D H 0.153416 0.259771 0.007590 0.160 Uiso 0.308(18) 1 calc R U P C 2
C13B C 0.041(2) 0.291(3) 0.0168(13) 0.149(14) Uani 0.308(18) 1 d D U P C 2
H13C H 0.010487 0.274663 0.039992 0.179 Uiso 0.308(18) 1 calc R U P C 2
H13D H 0.051037 0.355243 0.019718 0.179 Uiso 0.308(18) 1 calc R U P C 2
C14B C -0.006(2) 0.272(3) -0.0311(10) 0.130(12) Uani 0.308(18) 1 d D U P C 2
H14D H -0.054842 0.305291 -0.035939 0.195 Uiso 0.308(18) 1 calc R U P C 2
H14E H 0.023312 0.290011 -0.054359 0.195 Uiso 0.308(18) 1 calc R U P C 2
H14F H -0.017301 0.209304 -0.034053 0.195 Uiso 0.308(18) 1 calc R U P C 2
C15 C 0.2770(4) 0.3673(5) 0.0456(2) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.263652 0.304023 0.043704 0.096 Uiso 1 1 calc R U . . .
H15B H 0.266747 0.391667 0.013735 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3189(4) 0.5336(5) 0.06695(18) 0.0707(19) Uani 1 1 d . . . . .
C17 C 0.3769(4) 0.4691(6) 0.0681(2) 0.077(2) Uani 1 1 d . . . . .
C18 C 0.4553(3) 0.4872(5) 0.07506(18) 0.0630(16) Uani 1 1 d . . . . .
H18 H 0.492456 0.441079 0.080158 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4793(3) 0.5763(5) 0.07443(16) 0.0632(17) Uani 1 1 d . . . . .
C23 C 0.5563(3) 0.6140(4) 0.09507(17) 0.0619(16) Uani 1 1 d . . . . .
C22 C 0.5143(3) 0.7241(4) 0.03692(16) 0.0620(16) Uani 1 1 d . . . . .
H22A H 0.526176 0.784459 0.027988 0.074 Uiso 1 1 calc R U . . .
H22B H 0.514663 0.684773 0.010198 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3421(3) 0.6190(5) 0.05855(17) 0.0676(18) Uani 1 1 d . . . . .
H21 H 0.304419 0.664472 0.052369 0.081 Uiso 1 1 calc R U . . .
C20 C 0.4194(3) 0.6382(5) 0.05910(17) 0.0651(17) Uani 1 1 d . . . . .
C25 C 0.6408(3) 0.7421(4) 0.09932(16) 0.0618(16) Uani 1 1 d . . . . .
C26 C 0.6829(3) 0.7160(4) 0.14331(16) 0.0574(15) Uani 1 1 d . . . . .
C27 C 0.6583(3) 0.6416(4) 0.16400(17) 0.0589(15) Uani 1 1 d . . . . .
C28 C 0.6021(3) 0.5833(4) 0.13773(17) 0.0603(16) Uani 1 1 d . . . . .
C30 C 0.6997(3) 0.8002(4) 0.03271(17) 0.0679(17) Uani 1 1 d . . . . .
H30A H 0.735111 0.749431 0.040956 0.082 Uiso 1 1 calc R U . . .
H30B H 0.657109 0.781630 0.006812 0.082 Uiso 1 1 calc R U . . .
C31 C 0.7430(4) 0.8723(5) 0.0162(2) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.710390 0.925830 0.013007 0.097 Uiso 1 1 calc R U . . .
H31B H 0.750530 0.856904 -0.015274 0.097 Uiso 1 1 calc R U . . .
C32 C 0.8212(4) 0.8944(5) 0.0461(2) 0.087(2) Uani 1 1 d . . . . .
H32A H 0.844536 0.942812 0.031886 0.130 Uiso 1 1 calc R U . . .
H32B H 0.814792 0.911917 0.077081 0.130 Uiso 1 1 calc R U . . .
H32C H 0.855064 0.842767 0.048708 0.130 Uiso 1 1 calc R U . . .
C33 C 0.7559(3) 0.7649(4) 0.16705(17) 0.0672(17) Uani 1 1 d . . . . .
H33A H 0.746908 0.828860 0.162906 0.081 Uiso 1 1 calc R U . . .
H33B H 0.766583 0.752258 0.200817 0.081 Uiso 1 1 calc R U . . .
C34 C 0.8257(3) 0.7397(5) 0.14809(19) 0.086(2) Uani 1 1 d D . . . .
H34A H 0.837199 0.676919 0.155022 0.103 Uiso 1 1 calc R U . . .
H34B H 0.812426 0.746288 0.113840 0.103 Uiso 1 1 calc R U . . .
C35 C 0.8980(4) 0.7921(5) 0.1668(2) 0.102(3) Uani 1 1 d D . . . .
H35A H 0.908416 0.790824 0.201166 0.123 Uiso 1 1 calc R U . . .
H35B H 0.888594 0.854002 0.156848 0.123 Uiso 1 1 calc R U . . .
C36 C 0.9691(5) 0.7595(7) 0.1511(4) 0.157(4) Uani 1 1 d D U . . .
H36A H 1.013736 0.796539 0.164505 0.235 Uiso 1 1 calc R U . . .
H36B H 0.979852 0.698698 0.161424 0.235 Uiso 1 1 calc R U . . .
H36C H 0.960004 0.761959 0.117048 0.235 Uiso 1 1 calc R U . . .
C38 C 0.6748(3) 0.5337(5) 0.22751(18) 0.0631(17) Uani 1 1 d . . . . .
C39 C 0.6789(3) 0.6206(5) 0.21453(17) 0.0611(17) Uani 1 1 d . . . . .
C40 C 0.6836(3) 0.6866(5) 0.24935(17) 0.0685(18) Uani 1 1 d . . . . .
H40 H 0.681533 0.747298 0.241654 0.082 Uiso 1 1 calc R U . . .
C41 C 0.6913(3) 0.6585(5) 0.29510(18) 0.0663(18) Uani 1 1 d . . . . .
C42 C 0.6949(3) 0.5710(5) 0.30838(19) 0.0694(18) Uani 1 1 d . . . . .
C43 C 0.6855(3) 0.5058(5) 0.27392(17) 0.0674(17) Uani 1 1 d . . . . .
H43 H 0.686440 0.445206 0.281689 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6298(3) 0.6975(4) 0.35488(18) 0.0690(17) Uani 1 1 d . . . . .
H44A H 0.577958 0.699558 0.333787 0.083 Uiso 1 1 calc R U . . .
H44B H 0.630287 0.741147 0.379877 0.083 Uiso 1 1 calc R U . . .
C46 C 0.6423(3) 0.6084(4) 0.37597(17) 0.0630(17) Uani 1 1 d . . . . .
C45 C 0.6894(3) 0.5520(5) 0.35692(18) 0.0718(19) Uani 1 1 d . . . . .
C50 C 0.7170(3) 0.4703(5) 0.38062(18) 0.074(2) Uani 1 1 d D U . . .
C49 C 0.6852(3) 0.4432(4) 0.41764(16) 0.0593(16) Uani 1 1 d . . . . .
C48 C 0.6239(3) 0.4922(4) 0.42949(17) 0.0607(16) Uani 1 1 d . . . . .
C47 C 0.6047(3) 0.5767(5) 0.41087(17) 0.0617(16) Uani 1 1 d . . . . .
C55 C 0.7131(3) 0.3591(4) 0.44440(17) 0.0695(17) Uani 1 1 d . . . . .
H55A H 0.743921 0.323840 0.426546 0.083 Uiso 1 1 calc R U . . .
H55B H 0.667681 0.323665 0.448094 0.083 Uiso 1 1 calc R U . . .
C56 C 0.7633(3) 0.3808(4) 0.49270(17) 0.0694(18) Uani 1 1 d . . . . .
H56A H 0.803293 0.424245 0.488982 0.083 Uiso 1 1 calc R U . . .
H56B H 0.729937 0.408166 0.511917 0.083 Uiso 1 1 calc R U . . .
C57 C 0.8034(4) 0.3007(5) 0.51830(19) 0.084(2) Uani 1 1 d . . . . .
H57A H 0.763508 0.261691 0.526654 0.100 Uiso 1 1 calc R U . . .
H57B H 0.829756 0.267772 0.497118 0.100 Uiso 1 1 calc R U . . .
C58 C 0.8619(4) 0.3238(5) 0.5617(2) 0.090(2) Uani 1 1 d . . . . .
H58A H 0.906804 0.352239 0.553212 0.134 Uiso 1 1 calc R U . . .
H58B H 0.878719 0.270196 0.579392 0.134 Uiso 1 1 calc R U . . .
H58C H 0.838221 0.363973 0.580690 0.134 Uiso 1 1 calc R U . . .
C59 C 0.5728(3) 0.4592(4) 0.46108(17) 0.0673(17) Uani 1 1 d . . . . .
H59A H 0.583695 0.396404 0.468508 0.081 Uiso 1 1 calc R U . . .
H59B H 0.583082 0.492862 0.490530 0.081 Uiso 1 1 calc R U . . .
C60 C 0.5332(3) 0.6154(4) 0.42037(15) 0.0544(15) Uani 1 1 d . . . . .
C65 C 0.5148(3) 0.7055(5) 0.41813(16) 0.0632(17) Uani 1 1 d . . . . .
H65 H 0.554549 0.748166 0.419467 0.076 Uiso 1 1 calc R U . . .
C64 C 0.4356(3) 0.7321(5) 0.41381(17) 0.0625(17) Uani 1 1 d . . . . .
C62 C 0.3965(3) 0.5812(5) 0.41672(16) 0.0612(16) Uani 1 1 d . . . . .
H62 H 0.357544 0.537890 0.416336 0.073 Uiso 1 1 calc R U . . .
C61 C 0.4749(3) 0.5567(4) 0.42641(16) 0.0507(14) Uani 1 1 d . . . . .
C63 C 0.3751(3) 0.6697(4) 0.40750(16) 0.0587(16) Uani 1 1 d . . . . .
C67 C 0.2980(3) 0.7020(4) 0.38110(16) 0.0537(14) Uani 1 1 d . . . . .
C66 C 0.3446(3) 0.8371(5) 0.42316(18) 0.0686(17) Uani 1 1 d . . . . .
H66A H 0.334913 0.901176 0.423101 0.082 Uiso 1 1 calc R U . . .
H66B H 0.342466 0.813790 0.454265 0.082 Uiso 1 1 calc R U . . .
C72 C 0.2491(3) 0.6572(5) 0.34556(17) 0.0605(16) Uani 1 1 d . . . . .
C83 C 0.2520(3) 0.5590(4) 0.34030(18) 0.0622(16) Uani 1 1 d . . . . .
H83A H 0.298277 0.543238 0.327960 0.075 Uiso 1 1 calc R U . . .
H83B H 0.257608 0.531344 0.371288 0.075 Uiso 1 1 calc R U . . .
C84 C 0.1723(3) 0.5646(5) 0.26671(18) 0.0628(17) Uani 1 1 d . . . . .
C85 C 0.1733(3) 0.6559(6) 0.26585(18) 0.0708(19) Uani 1 1 d . . . . .
C71 C 0.1958(3) 0.7068(5) 0.31050(17) 0.0619(16) Uani 1 1 d . . . . .
C70 C 0.1793(3) 0.7947(5) 0.31850(17) 0.0629(17) Uani 1 1 d . . . . .
C69 C 0.2207(3) 0.8357(4) 0.35772(17) 0.0633(17) Uani 1 1 d . . . . .
C77 C 0.1140(3) 0.8435(4) 0.28587(17) 0.0685(18) Uani 1 1 d D . . . .
H77A H 0.078784 0.868244 0.304686 0.082 Uiso 1 1 calc R U . . .
H77B H 0.083739 0.800168 0.264217 0.082 Uiso 1 1 calc R U . . .
C78 C 0.1385(3) 0.9179(4) 0.25698(18) 0.080(2) Uani 1 1 d D U . . .
H78C H 0.147295 0.970781 0.275758 0.097 Uiso 0.347(17) 1 d R U P D 2
H78D H 0.185515 0.904411 0.246188 0.097 Uiso 0.347(17) 1 d R U P D 2
H78A H 0.160665 0.894551 0.232008 0.097 Uiso 0.653(17) 1 d R U P D 1
H78B H 0.178635 0.951961 0.277098 0.097 Uiso 0.653(17) 1 d R U P D 1
C79 C 0.0709(6) 0.9790(8) 0.2355(4) 0.088(5) Uani 0.653(17) 1 d D U P D 1
H79A H 0.087008 1.016008 0.211584 0.106 Uiso 0.653(17) 1 calc R U P D 1
H79B H 0.026368 0.942695 0.219789 0.106 Uiso 0.653(17) 1 calc R U P D 1
C80 C 0.0446(7) 1.0379(8) 0.2705(4) 0.103(5) Uani 0.653(17) 1 d D U P D 1
H80A H 0.002046 1.075474 0.254476 0.154 Uiso 0.653(17) 1 calc R U P D 1
H80B H 0.088089 1.074600 0.286025 0.154 Uiso 0.653(17) 1 calc R U P D 1
H80C H 0.026461 1.001816 0.293654 0.154 Uiso 0.653(17) 1 calc R U P D 1
C80B C 0.0136(12) 0.9799(15) 0.2365(7) 0.079(8) Uani 0.347(17) 1 d D U P D 2
H80D H -0.034463 0.981566 0.212542 0.119 Uiso 0.347(17) 1 calc R U P D 2
H80E H 0.025784 1.039061 0.249032 0.119 Uiso 0.347(17) 1 calc R U P D 2
H80F H 0.006875 0.940307 0.261591 0.119 Uiso 0.347(17) 1 calc R U P D 2
C79B C 0.0782(11) 0.948(2) 0.2157(5) 0.108(9) Uani 0.347(17) 1 d D U P D 2
H79C H 0.098581 0.995255 0.198734 0.130 Uiso 0.347(17) 1 calc R U P D 2
H79D H 0.060932 0.898334 0.194077 0.130 Uiso 0.347(17) 1 calc R U P D 2
C88 C 0.1603(3) 0.5525(5) 0.18328(18) 0.0671(18) Uani 1 1 d . . . . .
C87 C 0.1622(3) 0.6437(6) 0.18236(17) 0.071(2) Uani 1 1 d . . . . .
C86 C 0.1685(3) 0.6966(5) 0.22195(17) 0.0657(17) Uani 1 1 d . . . . .
H86 H 0.169557 0.758733 0.219452 0.079 Uiso 1 1 calc R U . . .
C89 C 0.1660(3) 0.5131(5) 0.22698(18) 0.0721(19) Uani 1 1 d . . . . .
H89 H 0.165454 0.450873 0.229465 0.086 Uiso 1 1 calc R U . . .
C90 C 0.2208(3) 0.6473(5) 0.11900(19) 0.0713(19) Uani 1 1 d . . . . .
H90A H 0.272764 0.660042 0.138391 0.086 Uiso 1 1 calc R U . . .
H90B H 0.217788 0.675384 0.088315 0.086 Uiso 1 1 calc R U . . .
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'
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
C74B C73 C69 119.5(12) . . ?
C69 C73 C74 109.3(6) . . ?
C69 C73 H73A 108.5 . . ?
C74 C73 H73A 123.9 . . ?
C69 C73 H73B 108.8 . . ?
C74 C73 H73B 98.0 . . ?
H73A C73 H73B 107.1 . . ?
C74B C73 H73C 123.3 . . ?
C69 C73 H73C 110.8 . . ?
C74B C73 H73D 78.8 . . ?
C69 C73 H73D 109.6 . . ?
H73C C73 H73D 108.1 . . ?
C75 C74 C73 112.8(8) . . ?
C75 C74 H74A 109.0 . . ?
C73 C74 H74A 109.0 . . ?
C75 C74 H74B 109.0 . . ?
C73 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C76 C75 C74 102.7(10) . . ?
C76 C75 H75A 111.2 . . ?
C74 C75 H75A 111.2 . . ?
C76 C75 H75B 111.2 . . ?
C74 C75 H75B 111.2 . . ?
H75A C75 H75B 109.1 . . ?
C75B C74B C73 109.9(12) . . ?
C75B C74B H74C 109.7 . . ?
C73 C74B H74C 109.7 . . ?
C75B C74B H74D 109.7 . . ?
C73 C74B H74D 109.7 . . ?
H74C C74B H74D 108.2 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C74B C75B C76B 111.4(11) . . ?
C74B C75B H75C 109.3 . . ?
C76B C75B H75C 109.3 . . ?
C74B C75B H75D 109.3 . . ?
C76B C75B H75D 109.3 . . ?
H75C C75B H75D 108.0 . . ?
C52 C51 C50 116.1(6) . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C50 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 C53 110.1(8) . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52B 109.6 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C52 108.9(10) . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
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 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C54B C53B C52B 112.1(15) . . ?
C54B C53B H53C 109.2 . . ?
C52B C53B H53C 109.2 . . ?
C54B C53B H53D 109.2 . . ?
C52B C53B H53D 109.2 . . ?
H53C C53B H53D 107.9 . . ?
C51B C52B C53B 126(3) . . ?
C51B C52B H52C 105.8 . . ?
C53B C52B H52C 105.8 . . ?
C51B C52B H52D 105.8 . . ?
C53B C52B H52D 105.8 . . ?
H52C C52B H52D 106.2 . . ?
C52B C51B C50 120(3) . . ?
C52B C51B H51C 107.4 . . ?
C50 C51B H51C 107.4 . . ?
C52B C51B H51D 107.4 . . ?
C50 C51B H51D 107.4 . . ?
H51C C51B H51D 106.9 . . ?
C25 C29 C30 112.6(5) . . ?
C25 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C25 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 C15 115.1(6) . . ?
C6 C7 C15 123.7(7) . . ?
C23 C24 C25 121.8(5) . . ?
C23 C24 C22 112.3(5) . . ?
C25 C24 C22 125.9(6) . . ?
O6 C37 C28 112.1(5) . . ?
O6 C37 H37A 109.2 . . ?
C28 C37 H37A 109.2 . . ?
O6 C37 H37B 109.2 . . ?
C28 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C61 O1 C59 111.6(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C69 C68 C67 120.5(5) . . ?
C69 C68 C66 125.5(6) . . ?
C67 C68 C66 113.9(5) . . ?
C41 O2 C44 110.0(4) . . ?
C3 C2 C1 113.5(5) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C64 O3 C66 110.7(5) . . ?
C2 C3 C4 113.5(5) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C20 O4 C22 110.8(4) . . ?
C5 C4 C3 114.1(5) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C84 O5 C83 110.2(4) . . ?
C6 C5 C10 117.7(6) . . ?
C6 C5 C4 119.7(7) . . ?
C10 C5 C4 122.6(5) . . ?
C38 O6 C37 109.1(5) . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 C11 122.1(6) . . ?
C7 C6 C11 118.5(5) . . ?
C87 O7 C90 110.4(5) . . ?
C17 O8 C15 109.9(5) . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 C16 123.9(6) . . ?
C7 C8 C16 114.3(6) . . ?
C8 C9 C10 119.3(7) . . ?
C8 C9 C90 123.4(6) . . ?
C10 C9 C90 117.2(5) . . ?
C9 C10 C5 120.5(5) . . ?
C9 C10 C88 114.7(6) . . ?
C5 C10 C88 124.2(6) . . ?
C6 C11 C12B 136.4(17) . . ?
C6 C11 C12 111.7(8) . . ?
C6 C11 H11A 110.6 . . ?
C12 C11 H11A 110.0 . . ?
C6 C11 H11B 107.3 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C6 C11 H11C 103.5 . . ?
C12B C11 H11C 107.5 . . ?
C6 C11 H11D 99.1 . . ?
C12B C11 H11D 101.9 . . ?
H11C C11 H11D 104.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C13 C12 116.0(10) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C12 C11 114.7(7) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C11 C12B C13B 92.8(16) . . ?
C11 C12B H12C 113.1 . . ?
C13B C12B H12C 113.1 . . ?
C11 C12B H12D 113.1 . . ?
C13B C12B H12D 113.1 . . ?
H12C C12B H12D 110.5 . . ?
C14B C13B C12B 114(3) . . ?
C14B C13B H13C 108.7 . . ?
C12B C13B H13C 108.7 . . ?
C14B C13B H13D 108.7 . . ?
C12B C13B H13D 108.7 . . ?
H13C C13B H13D 107.6 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O8 C15 C7 107.5(5) . . ?
O8 C15 H15A 110.2 . . ?
C7 C15 H15A 110.2 . . ?
O8 C15 H15B 110.2 . . ?
C7 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C21 C16 C17 114.3(6) . . ?
C21 C16 C8 128.7(6) . . ?
C17 C16 C8 116.2(7) . . ?
C18 C17 C16 124.2(8) . . ?
C18 C17 O8 115.5(6) . . ?
C16 C17 O8 119.9(6) . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 115.8(6) . . ?
C20 C19 C23 115.4(6) . . ?
C18 C19 C23 127.9(5) . . ?
C24 C23 C28 118.6(5) . . ?
C24 C23 C19 117.2(5) . . ?
C28 C23 C19 122.3(5) . . ?
O4 C22 C24 109.4(4) . . ?
O4 C22 H22A 109.8 . . ?
C24 C22 H22A 109.8 . . ?
O4 C22 H22B 109.8 . . ?
C24 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C20 C21 C16 121.0(6) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
O4 C20 C21 118.7(6) . . ?
O4 C20 C19 119.3(5) . . ?
C21 C20 C19 121.7(7) . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 C29 119.7(5) . . ?
C26 C25 C29 120.8(5) . . ?
C27 C26 C25 118.6(5) . . ?
C27 C26 C33 120.5(5) . . ?
C25 C26 C33 120.9(5) . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 C39 125.2(5) . . ?
C28 C27 C39 113.7(5) . . ?
C23 C28 C27 118.2(6) . . ?
C23 C28 C37 124.6(5) . . ?
C27 C28 C37 116.9(5) . . ?
C31 C30 C29 114.9(5) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 116.4(5) . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C26 112.5(5) . . ?
C34 C33 H33A 109.1 . . ?
C26 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C26 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 115.1(6) . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 114.0(7) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C38 C39 118.3(5) . . ?
O6 C38 C43 118.1(6) . . ?
C39 C38 C43 123.6(6) . . ?
C38 C39 C40 118.3(5) . . ?
C38 C39 C27 117.7(5) . . ?
C40 C39 C27 122.1(6) . . ?
C41 C40 C39 117.2(6) . . ?
C41 C40 H40 121.4 . . ?
C39 C40 H40 121.4 . . ?
C42 C41 C40 123.9(6) . . ?
C42 C41 O2 117.8(5) . . ?
C40 C41 O2 118.0(6) . . ?
C41 C42 C43 119.0(5) . . ?
C41 C42 C45 116.9(6) . . ?
C43 C42 C45 122.5(7) . . ?
C42 C43 C38 117.4(6) . . ?
C42 C43 H43 121.3 . . ?
C38 C43 H43 121.3 . . ?
O2 C44 C46 113.1(5) . . ?
O2 C44 H44A 109.0 . . ?
C46 C44 H44A 109.0 . . ?
O2 C44 H44B 109.0 . . ?
C46 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C45 C46 C47 119.4(6) . . ?
C45 C46 C44 116.3(5) . . ?
C47 C46 C44 124.1(5) . . ?
C46 C45 C50 120.0(5) . . ?
C46 C45 C42 115.7(5) . . ?
C50 C45 C42 123.0(6) . . ?
C49 C50 C45 118.6(5) . . ?
C49 C50 C51B 145.4(19) . . ?
C45 C50 C51B 90(2) . . ?
C49 C50 C51 121.7(6) . . ?
C45 C50 C51 119.7(5) . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 C55 120.9(5) . . ?
C48 C49 C55 119.6(5) . . ?
C47 C48 C49 121.1(5) . . ?
C47 C48 C59 114.7(5) . . ?
C49 C48 C59 124.2(6) . . ?
C48 C47 C46 118.8(5) . . ?
C48 C47 C60 115.9(5) . . ?
C46 C47 C60 123.4(6) . . ?
C49 C55 C56 110.7(5) . . ?
C49 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 113.5(5) . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C56 113.3(6) . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C56 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C59 C48 107.9(4) . . ?
O1 C59 H59A 110.1 . . ?
C48 C59 H59A 110.1 . . ?
O1 C59 H59B 110.1 . . ?
C48 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C61 C60 C65 117.4(5) . . ?
C61 C60 C47 116.6(6) . . ?
C65 C60 C47 125.5(5) . . ?
C60 C65 C64 119.4(6) . . ?
C60 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
O3 C64 C63 121.5(5) . . ?
O3 C64 C65 117.3(5) . . ?
C63 C64 C65 121.1(6) . . ?
C61 C62 C63 120.4(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
O1 C61 C62 117.5(5) . . ?
O1 C61 C60 120.6(5) . . ?
C62 C61 C60 121.5(6) . . ?
C62 C63 C64 117.0(6) . . ?
C62 C63 C67 126.2(5) . . ?
C64 C63 C67 115.1(6) . . ?
C72 C67 C68 118.3(5) . . ?
C72 C67 C63 125.4(5) . . ?
C68 C67 C63 114.7(5) . . ?
O3 C66 C68 108.6(4) . . ?
O3 C66 H66A 110.0 . . ?
C68 C66 H66A 110.0 . . ?
O3 C66 H66B 110.0 . . ?
C68 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
C67 C72 C71 119.1(6) . . ?
C67 C72 C83 122.5(5) . . ?
C71 C72 C83 118.3(5) . . ?
O5 C83 C72 112.6(5) . . ?
O5 C83 H83A 109.1 . . ?
C72 C83 H83A 109.1 . . ?
O5 C83 H83B 109.1 . . ?
C72 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
O5 C84 C85 117.5(5) . . ?
O5 C84 C89 119.2(7) . . ?
C85 C84 C89 123.2(6) . . ?
C84 C85 C86 117.0(6) . . ?
C84 C85 C71 120.1(5) . . ?
C86 C85 C71 121.6(7) . . ?
C70 C71 C72 120.3(5) . . ?
C70 C71 C85 127.9(5) . . ?
C72 C71 C85 111.3(6) . . ?
C69 C70 C71 118.9(6) . . ?
C69 C70 C77 120.1(6) . . ?
C71 C70 C77 121.0(5) . . ?
C70 C69 C68 120.6(6) . . ?
C70 C69 C73 122.3(5) . . ?
C68 C69 C73 117.0(5) . . ?
C70 C77 C78 116.4(5) . . ?
C70 C77 H77A 108.2 . . ?
C78 C77 H77A 108.2 . . ?
C70 C77 H77B 108.2 . . ?
C78 C77 H77B 108.2 . . ?
H77A C77 H77B 107.3 . . ?
C79B C78 C77 115.9(13) . . ?
C77 C78 C79 113.0(6) . . ?
C79B C78 H78C 102.1 . . ?
C77 C78 H78C 109.1 . . ?
C79B C78 H78D 107.8 . . ?
C77 C78 H78D 112.7 . . ?
H78C C78 H78D 108.6 . . ?
C77 C78 H78A 110.8 . . ?
C79 C78 H78A 108.2 . . ?
C77 C78 H78B 108.1 . . ?
C79 C78 H78B 109.1 . . ?
H78A C78 H78B 107.4 . . ?
C80 C79 C78 113.8(7) . . ?
C80 C79 H79A 108.8 . . ?
C78 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C78 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79B C80B H80D 109.5 . . ?
C79B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C79B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C80B C79B C78 103.8(12) . . ?
C80B C79B H79C 111.0 . . ?
C78 C79B H79C 111.0 . . ?
C80B C79B H79D 111.0 . . ?
C78 C79B H79D 111.0 . . ?
H79C C79B H79D 109.0 . . ?
C87 C88 C89 116.6(6) . . ?
C87 C88 C10 117.4(6) . . ?
C89 C88 C10 124.8(7) . . ?
O7 C87 C88 118.7(5) . . ?
O7 C87 C86 117.4(7) . . ?
C88 C87 C86 123.8(6) . . ?
C87 C86 C85 119.1(7) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C84 C89 C88 120.4(7) . . ?
C84 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
O7 C90 C9 113.4(5) . . ?
O7 C90 H90A 108.9 . . ?
C9 C90 H90A 108.9 . . ?
O7 C90 H90B 108.9 . . ?
C9 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
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
C73 C74B 1.511(9) . ?
C73 C69 1.535(8) . ?
C73 C74 1.536(8) . ?
C73 H73A 0.9701 . ?
C73 H73B 0.9701 . ?
C73 H73C 0.9700 . ?
C73 H73D 0.9699 . ?
C74 C75 1.513(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 C75 1.491(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C74B C75B 1.499(10) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C76B C75B 1.514(10) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C51 C52 1.507(7) . ?
C51 C50 1.523(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.508(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.503(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54B C53B 1.494(10) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C53B C52B 1.511(10) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C52B C51B 1.510(10) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C51B C50 1.514(10) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C29 C25 1.523(8) . ?
C29 C30 1.557(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C7 C8 1.406(9) . ?
C7 C6 1.422(8) . ?
C7 C15 1.508(8) . ?
C24 C23 1.389(8) . ?
C24 C25 1.404(7) . ?
C24 C22 1.497(7) . ?
C37 O6 1.438(6) . ?
C37 C28 1.479(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O1 C61 1.369(6) . ?
O1 C59 1.460(6) . ?
C1 C2 1.531(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C68 C69 1.411(8) . ?
C68 C67 1.427(8) . ?
C68 C66 1.497(7) . ?
O2 C41 1.397(7) . ?
O2 C44 1.447(6) . ?
C2 C3 1.509(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C64 1.363(7) . ?
O3 C66 1.459(6) . ?
C3 C4 1.529(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C20 1.378(7) . ?
O4 C22 1.445(6) . ?
C4 C5 1.514(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 C84 1.378(6) . ?
O5 C83 1.448(6) . ?
C5 C6 1.407(8) . ?
C5 C10 1.439(9) . ?
O6 C38 1.366(6) . ?
C6 C11 1.494(9) . ?
O7 C87 1.389(6) . ?
O7 C90 1.432(6) . ?
O8 C17 1.415(8) . ?
O8 C15 1.437(7) . ?
C8 C9 1.378(7) . ?
C8 C16 1.503(8) . ?
C9 C10 1.433(8) . ?
C9 C90 1.478(8) . ?
C10 C88 1.474(8) . ?
C11 C12B 1.509(10) . ?
C11 C12 1.538(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9698 . ?
C14 C13 1.512(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 C12 1.513(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12B C13B 1.509(10) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.505(10) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.401(8) . ?
C16 C17 1.413(9) . ?
C17 C18 1.379(8) . ?
C18 C19 1.422(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(8) . ?
C19 C23 1.479(8) . ?
C23 C28 1.420(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 C20 1.389(8) . ?
C21 H21 0.9500 . ?
C25 C26 1.406(7) . ?
C26 C27 1.399(7) . ?
C26 C33 1.522(8) . ?
C27 C28 1.427(8) . ?
C27 C39 1.488(7) . ?
C30 C31 1.479(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.504(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.504(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.509(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.383(8) . ?
C38 C43 1.404(7) . ?
C39 C40 1.426(8) . ?
C40 C41 1.392(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(9) . ?
C42 C43 1.404(8) . ?
C42 C45 1.481(7) . ?
C43 H43 0.9500 . ?
C44 C46 1.489(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 C45 1.393(8) . ?
C46 C47 1.420(7) . ?
C45 C50 1.457(8) . ?
C50 C49 1.390(7) . ?
C49 C48 1.415(7) . ?
C49 C55 1.529(8) . ?
C48 C47 1.411(8) . ?
C48 C59 1.511(7) . ?
C47 C60 1.471(7) . ?
C55 C56 1.541(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.525(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.501(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.402(7) . ?
C60 C65 1.407(8) . ?
C65 C64 1.432(7) . ?
C65 H65 0.9500 . ?
C64 C63 1.411(8) . ?
C62 C61 1.399(7) . ?
C62 C63 1.411(8) . ?
C62 H62 0.9500 . ?
C63 C67 1.497(7) . ?
C67 C72 1.384(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C72 C71 1.450(7) . ?
C72 C83 1.506(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.391(9) . ?
C84 C89 1.393(8) . ?
C85 C86 1.419(8) . ?
C85 C71 1.504(8) . ?
C71 C70 1.400(8) . ?
C70 C69 1.377(7) . ?
C70 C77 1.526(8) . ?
C77 C78 1.533(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79B 1.503(10) . ?
C78 C79 1.537(8) . ?
C78 H78C 0.9701 . ?
C78 H78D 0.9699 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9701 . ?
C79 C80 1.511(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80B C79B 1.485(10) . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C88 C87 1.390(9) . ?
C88 C89 1.404(8) . ?
C87 C86 1.401(8) . ?
C86 H86 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
