#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:28:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179531 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/00/4500067.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_4500067
loop_
_publ_author_name
'Dominic Laliberté'
'Thierry Maris'
'Patrick Eddy Ryan'
'James D. Wuest'
_publ_section_title
;
 Weak Interactions in the Crystal Structures of Tetraacetylenes Derived
 from Pentaerythrityl Tetraphenyl Ether
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1335
_journal_page_last               1340
_journal_paper_doi               10.1021/cg050568p
_journal_volume                  6
_journal_year                    2006
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C132 H110 O9'
_chemical_formula_weight         1840.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.400(4)
_cell_angle_beta                 98.717(4)
_cell_angle_gamma                98.773(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3774(10)
_cell_length_b                   18.5479(14)
_cell_length_c                   21.6543(15)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      49.50
_cell_measurement_theta_min      3.10
_cell_volume                     5242.5(7)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62320
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        -0.30
_diffrn_standards_number         197
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         19361
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                8135
_reflns_number_total             19361
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw773
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500067
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6574(2) 0.24559(16) 0.73718(14) 0.0671(8) Uani 1 1 d . . .
C2 C 0.6492(2) 0.25878(17) 0.80595(15) 0.0810(9) Uani 1 1 d . . .
H2A H 0.6117 0.2152 0.8216 0.097 Uiso 1 1 calc R . .
H2B H 0.7178 0.2693 0.8309 0.097 Uiso 1 1 calc R . .
O2 O 0.59647(16) 0.31931(12) 0.81095(10) 0.0878(7) Uani 1 1 d . . .
C3 C 0.5616(2) 0.33219(19) 0.86619(17) 0.0754(9) Uani 1 1 d . . .
C4 C 0.5488(2) 0.28377(18) 0.91199(16) 0.0809(10) Uani 1 1 d . . .
H4 H 0.5717 0.2385 0.9094 0.097 Uiso 1 1 calc R . .
C5 C 0.5023(2) 0.30104(18) 0.96227(16) 0.0828(10) Uani 1 1 d . . .
H5 H 0.4932 0.2663 0.9927 0.099 Uiso 1 1 calc R . .
C6 C 0.4689(2) 0.36656(19) 0.96956(17) 0.0773(9) Uani 1 1 d . . .
C7 C 0.4869(3) 0.4165(2) 0.92394(19) 0.1054(12) Uani 1 1 d . . .
H7 H 0.4668 0.4627 0.9273 0.126 Uiso 1 1 calc R . .
C8 C 0.5336(3) 0.3998(2) 0.87394(19) 0.1083(13) Uani 1 1 d . . .
H8 H 0.5465 0.4352 0.8446 0.130 Uiso 1 1 calc R . .
C9 C 0.4173(3) 0.38442(18) 1.02170(18) 0.0851(10) Uani 1 1 d . . .
C10 C 0.4503(3) 0.36649(18) 1.08185(19) 0.0958(11) Uani 1 1 d . . .
H10 H 0.5085 0.3434 1.0900 0.115 Uiso 1 1 calc R . .
C11 C 0.3991(3) 0.38185(19) 1.13113(18) 0.1040(12) Uani 1 1 d . . .
H11 H 0.4223 0.3686 1.1718 0.125 Uiso 1 1 calc R . .
C12 C 0.3144(3) 0.4166(2) 1.1199(2) 0.1015(12) Uani 1 1 d . . .
C13 C 0.2836(3) 0.4368(2) 1.0605(2) 0.1244(15) Uani 1 1 d . . .
H13 H 0.2275 0.4621 1.0527 0.149 Uiso 1 1 calc R . .
C14 C 0.3339(3) 0.4205(2) 1.0119(2) 0.1170(14) Uani 1 1 d . . .
H14 H 0.3107 0.4342 0.9713 0.140 Uiso 1 1 calc R . .
C15 C 0.2591(4) 0.4326(2) 1.1689(2) 0.1254(16) Uani 1 1 d . . .
C16 C 0.2141(4) 0.4472(3) 1.2095(2) 0.167(2) Uani 1 1 d . . .
H16 H 0.1783 0.4588 1.2416 0.201 Uiso 1 1 calc R . .
C17 C 0.6912(2) 0.31555(16) 0.70531(14) 0.0787(9) Uani 1 1 d . . .
H17A H 0.7039 0.3039 0.6631 0.094 Uiso 1 1 calc R . .
H17B H 0.6377 0.3465 0.7020 0.094 Uiso 1 1 calc R . .
O17 O 0.78268(16) 0.35257(11) 0.74226(9) 0.0822(6) Uani 1 1 d . . .
C18 C 0.8481(2) 0.39798(16) 0.71246(14) 0.0659(8) Uani 1 1 d . . .
C19 C 0.9447(2) 0.41914(16) 0.74631(14) 0.0739(9) Uani 1 1 d . . .
H19 H 0.9596 0.4049 0.7876 0.089 Uiso 1 1 calc R . .
C20 C 1.0186(2) 0.46098(17) 0.71964(15) 0.0769(9) Uani 1 1 d . . .
H20 H 1.0842 0.4746 0.7432 0.092 Uiso 1 1 calc R . .
C21 C 1.0000(2) 0.48397(16) 0.65905(16) 0.0743(9) Uani 1 1 d . . .
C22 C 0.8999(3) 0.46545(16) 0.62746(15) 0.0801(9) Uani 1 1 d . . .
H22 H 0.8832 0.4821 0.5871 0.096 Uiso 1 1 calc R . .
C23 C 0.8246(2) 0.42307(16) 0.65410(14) 0.0751(9) Uani 1 1 d . . .
H23 H 0.7575 0.4117 0.6321 0.090 Uiso 1 1 calc R . .
C24 C 1.0824(3) 0.52543(18) 0.62923(16) 0.0813(10) Uani 1 1 d . . .
C25 C 1.1827(3) 0.51266(18) 0.64523(17) 0.0968(11) Uani 1 1 d . . .
H25 H 1.1972 0.4777 0.6746 0.116 Uiso 1 1 calc R . .
C26 C 1.2613(3) 0.5504(2) 0.6187(2) 0.1123(13) Uani 1 1 d . . .
H26 H 1.3284 0.5406 0.6301 0.135 Uiso 1 1 calc R . .
C27 C 1.2421(3) 0.6028(2) 0.5753(2) 0.1151(15) Uani 1 1 d . . .
C28 C 1.1429(3) 0.6146(2) 0.5590(2) 0.1205(15) Uani 1 1 d . . .
H28 H 1.1282 0.6494 0.5295 0.145 Uiso 1 1 calc R . .
C29 C 1.0654(3) 0.57687(19) 0.58498(18) 0.1060(12) Uani 1 1 d . . .
H29 H 0.9983 0.5860 0.5725 0.127 Uiso 1 1 calc R . .
C30 C 1.3266(4) 0.6402(2) 0.5485(3) 0.158(2) Uani 1 1 d . . .
C31 C 1.3981(4) 0.6686(2) 0.5276(3) 0.232(3) Uani 1 1 d . . .
H31 H 1.4551 0.6913 0.5109 0.279 Uiso 1 1 calc R . .
C32 C 0.7368(2) 0.19599(17) 0.73445(14) 0.0792(9) Uani 1 1 d . . .
H32A H 0.7346 0.1778 0.6913 0.095 Uiso 1 1 calc R . .
H32B H 0.8056 0.2227 0.7496 0.095 Uiso 1 1 calc R . .
O32 O 0.71322(14) 0.13622(11) 0.77357(9) 0.0783(6) Uani 1 1 d . . .
C33 C 0.7911(2) 0.09917(16) 0.79692(14) 0.0652(8) Uani 1 1 d . . .
C34 C 0.8701(2) 0.08900(16) 0.76608(14) 0.0737(9) Uani 1 1 d . . .
H34 H 0.8740 0.1085 0.7267 0.088 Uiso 1 1 calc R . .
C35 C 0.9438(2) 0.05014(16) 0.79292(14) 0.0735(9) Uani 1 1 d . . .
H35 H 0.9979 0.0438 0.7713 0.088 Uiso 1 1 calc R . .
C36 C 0.9413(2) 0.02010(16) 0.85045(15) 0.0717(9) Uani 1 1 d . . .
C37 C 0.8604(3) 0.03219(19) 0.88099(16) 0.0978(12) Uani 1 1 d . . .
H37 H 0.8563 0.0135 0.9206 0.117 Uiso 1 1 calc R . .
C38 C 0.7861(2) 0.07098(18) 0.85433(16) 0.0901(11) Uani 1 1 d . . .
H38 H 0.7319 0.0780 0.8757 0.108 Uiso 1 1 calc R . .
C39 C 1.0197(2) -0.02330(18) 0.87830(15) 0.0792(9) Uani 1 1 d . . .
C40 C 1.1168(3) -0.01225(18) 0.86326(15) 0.0880(10) Uani 1 1 d . . .
H40 H 1.1349 0.0254 0.8368 0.106 Uiso 1 1 calc R . .
C41 C 1.1883(3) -0.0551(2) 0.88604(16) 0.0962(11) Uani 1 1 d . . .
H41 H 1.2542 -0.0466 0.8750 0.115 Uiso 1 1 calc R . .
C42 C 1.1635(3) -0.1102(2) 0.92491(18) 0.1000(12) Uani 1 1 d . . .
C43 C 1.0677(3) -0.1206(2) 0.94205(19) 0.1231(15) Uani 1 1 d . . .
H43 H 1.0504 -0.1570 0.9698 0.148 Uiso 1 1 calc R . .
C44 C 0.9973(3) -0.0777(2) 0.91844(18) 0.1137(14) Uani 1 1 d . . .
H44 H 0.9318 -0.0857 0.9301 0.136 Uiso 1 1 calc R . .
C45 C 1.2365(3) -0.1573(3) 0.9469(2) 0.1270(15) Uani 1 1 d . . .
C46 C 1.2961(4) -0.1954(3) 0.9647(2) 0.167(2) Uani 1 1 d . . .
H46 H 1.3439 -0.2259 0.9789 0.201 Uiso 1 1 calc R . .
C47 C 0.5525(2) 0.21002(16) 0.70350(13) 0.0723(9) Uani 1 1 d . . .
H47A H 0.5334 0.1618 0.7197 0.087 Uiso 1 1 calc R . .
H47B H 0.5007 0.2402 0.7103 0.087 Uiso 1 1 calc R . .
O47 O 0.55788(15) 0.20301(11) 0.63818(10) 0.0775(6) Uani 1 1 d . . .
C48 C 0.4684(2) 0.17808(15) 0.59804(14) 0.0640(8) Uani 1 1 d . . .
C49 C 0.4734(2) 0.17897(16) 0.53541(15) 0.0781(9) Uani 1 1 d . . .
H49 H 0.5367 0.1938 0.5220 0.094 Uiso 1 1 calc R . .
C50 C 0.3871(2) 0.15847(17) 0.49188(14) 0.0787(9) Uani 1 1 d . . .
H50 H 0.3922 0.1605 0.4491 0.094 Uiso 1 1 calc R . .
C51 C 0.2918(2) 0.13461(15) 0.50970(14) 0.0631(8) Uani 1 1 d . . .
C52 C 0.2907(2) 0.13135(15) 0.57344(14) 0.0672(8) Uani 1 1 d . . .
H52 H 0.2287 0.1134 0.5873 0.081 Uiso 1 1 calc R . .
C53 C 0.3766(2) 0.15321(15) 0.61747(13) 0.0649(8) Uani 1 1 d . . .
H53 H 0.3724 0.1512 0.6604 0.078 Uiso 1 1 calc R . .
C54 C 0.1976(2) 0.11127(15) 0.46346(14) 0.0645(8) Uani 1 1 d . . .
C55 C 0.2012(2) 0.09574(17) 0.40155(15) 0.0806(9) Uani 1 1 d . . .
H55 H 0.2651 0.1009 0.3877 0.097 Uiso 1 1 calc R . .
C56 C 0.1127(3) 0.07254(18) 0.35870(15) 0.0910(11) Uani 1 1 d . . .
H56 H 0.1181 0.0621 0.3168 0.109 Uiso 1 1 calc R . .
C57 C 0.0177(3) 0.06469(17) 0.37662(15) 0.0742(9) Uani 1 1 d . . .
C58 C 0.0140(3) 0.0803(2) 0.43814(17) 0.1000(12) Uani 1 1 d . . .
H58 H -0.0499 0.0751 0.4520 0.120 Uiso 1 1 calc R . .
C59 C 0.1018(3) 0.1033(2) 0.48050(15) 0.0984(12) Uani 1 1 d . . .
H59 H 0.0959 0.1140 0.5223 0.118 Uiso 1 1 calc R . .
C60 C -0.0746(3) 0.0385(2) 0.33346(17) 0.0969(12) Uani 1 1 d . . .
C61 C -0.1500(3) 0.0171(3) 0.29896(19) 0.1425(18) Uani 1 1 d . . .
H61 H -0.2106 -0.0001 0.2712 0.171 Uiso 1 1 calc R . .
C70 C 0.7757(2) 0.74267(15) 0.24797(12) 0.0594(7) Uani 1 1 d . . .
C71 C 0.8622(2) 0.79672(15) 0.28568(12) 0.0646(8) Uani 1 1 d . . .
H71A H 0.8952 0.8304 0.2579 0.078 Uiso 1 1 calc R . .
H71B H 0.8355 0.8253 0.3163 0.078 Uiso 1 1 calc R . .
O71 O 0.93375(14) 0.75463(10) 0.31660(9) 0.0689(5) Uani 1 1 d . . .
C72 C 1.0133(2) 0.78850(17) 0.35942(13) 0.0574(7) Uani 1 1 d . . .
C73 C 1.0804(2) 0.74399(16) 0.38657(13) 0.0670(8) Uani 1 1 d . . .
H73 H 1.0700 0.6942 0.3741 0.080 Uiso 1 1 calc R . .
C74 C 1.1620(2) 0.77220(17) 0.43162(13) 0.0676(8) Uani 1 1 d . . .
H74 H 1.2068 0.7411 0.4493 0.081 Uiso 1 1 calc R . .
C75 C 1.1799(2) 0.84572(17) 0.45155(13) 0.0627(8) Uani 1 1 d . . .
C76 C 1.1121(2) 0.88940(16) 0.42273(13) 0.0667(8) Uani 1 1 d . . .
H76 H 1.1228 0.9395 0.4344 0.080 Uiso 1 1 calc R . .
C77 C 1.0296(2) 0.86162(16) 0.37749(13) 0.0620(8) Uani 1 1 d . . .
H77 H 0.9850 0.8925 0.3592 0.074 Uiso 1 1 calc R . .
C78 C 1.2661(2) 0.87648(17) 0.50061(14) 0.0668(8) Uani 1 1 d . . .
C79 C 1.2960(2) 0.83805(18) 0.55228(15) 0.0861(10) Uani 1 1 d . . .
H79 H 1.2601 0.7913 0.5566 0.103 Uiso 1 1 calc R . .
C80 C 1.3777(3) 0.8668(2) 0.59787(15) 0.0933(11) Uani 1 1 d . . .
H80 H 1.3963 0.8392 0.6324 0.112 Uiso 1 1 calc R . .
C81 C 1.4320(3) 0.9353(2) 0.59309(16) 0.0781(9) Uani 1 1 d . . .
C82 C 1.4014(2) 0.97466(17) 0.54188(16) 0.0808(9) Uani 1 1 d . . .
H82 H 1.4359 1.0221 0.5383 0.097 Uiso 1 1 calc R . .
C83 C 1.3215(2) 0.94534(17) 0.49634(15) 0.0767(9) Uani 1 1 d . . .
H83 H 1.3038 0.9726 0.4614 0.092 Uiso 1 1 calc R . .
C84 C 1.5182(3) 0.9663(2) 0.63897(17) 0.0940(11) Uani 1 1 d . . .
C85 C 1.5887(3) 0.9937(2) 0.67534(18) 0.1253(16) Uani 1 1 d . . .
H85 H 1.6452 1.0156 0.7045 0.150 Uiso 1 1 calc R . .
C86 C 0.8205(2) 0.69074(15) 0.20790(12) 0.0642(8) Uani 1 1 d . . .
H86A H 0.8527 0.6556 0.2341 0.077 Uiso 1 1 calc R . .
H86B H 0.7666 0.6637 0.1764 0.077 Uiso 1 1 calc R . .
O86 O 0.89418(14) 0.73451(10) 0.17859(9) 0.0697(5) Uani 1 1 d . . .
C87 C 0.9386(2) 0.70268(17) 0.13442(13) 0.0608(8) Uani 1 1 d . . .
C88 C 0.9053(2) 0.63405(16) 0.10684(13) 0.0671(8) Uani 1 1 d . . .
H88 H 0.8497 0.6038 0.1194 0.081 Uiso 1 1 calc R . .
C89 C 0.9547(2) 0.60977(16) 0.06014(13) 0.0728(9) Uani 1 1 d . . .
H89 H 0.9305 0.5632 0.0408 0.087 Uiso 1 1 calc R . .
C90 C 1.0381(2) 0.65174(17) 0.04125(13) 0.0634(8) Uani 1 1 d . . .
C91 C 1.0713(2) 0.72082(17) 0.07036(13) 0.0686(8) Uani 1 1 d . . .
H91 H 1.1284 0.7505 0.0589 0.082 Uiso 1 1 calc R . .
C92 C 1.0217(2) 0.74640(16) 0.11565(13) 0.0675(8) Uani 1 1 d . . .
H92 H 1.0441 0.7937 0.1340 0.081 Uiso 1 1 calc R . .
C93 C 1.0917(2) 0.62504(15) -0.00767(14) 0.0653(8) Uani 1 1 d . . .
C94 C 1.0403(2) 0.60203(18) -0.06624(15) 0.0859(10) Uani 1 1 d . . .
H94 H 0.9700 0.6042 -0.0757 0.103 Uiso 1 1 calc R . .
C95 C 1.0901(3) 0.57557(18) -0.11187(15) 0.0910(11) Uani 1 1 d . . .
H95 H 1.0536 0.5611 -0.1519 0.109 Uiso 1 1 calc R . .
C96 C 1.1929(2) 0.57058(17) -0.09835(16) 0.0736(9) Uani 1 1 d . . .
C97 C 1.2436(2) 0.59291(18) -0.04043(16) 0.0904(11) Uani 1 1 d . . .
H97 H 1.3138 0.5903 -0.0305 0.108 Uiso 1 1 calc R . .
C98 C 1.1938(2) 0.61919(19) 0.00366(15) 0.0914(11) Uani 1 1 d . . .
H98 H 1.2311 0.6339 0.0435 0.110 Uiso 1 1 calc R . .
C99 C 1.2434(3) 0.5394(2) -0.14389(17) 0.0937(11) Uani 1 1 d . . .
C100 C 1.2848(3) 0.5115(3) -0.17999(19) 0.1362(17) Uani 1 1 d . . .
H100 H 1.3179 0.4893 -0.2088 0.163 Uiso 1 1 calc R . .
C101 C 0.7092(2) 0.78316(15) 0.20210(12) 0.0657(8) Uani 1 1 d . . .
H10A H 0.7465 0.7998 0.1681 0.079 Uiso 1 1 calc R . .
H10B H 0.6469 0.7501 0.1838 0.079 Uiso 1 1 calc R . .
O101 O 0.68218(14) 0.84486(11) 0.23334(8) 0.0690(5) Uani 1 1 d . . .
C102 C 0.6278(2) 0.89033(16) 0.19694(14) 0.0598(7) Uani 1 1 d . . .
C103 C 0.5990(2) 0.94757(16) 0.22873(13) 0.0693(8) Uani 1 1 d . . .
H103 H 0.6178 0.9539 0.2724 0.083 Uiso 1 1 calc R . .
C104 C 0.5432(2) 0.99514(16) 0.19682(15) 0.0731(9) Uani 1 1 d . . .
H104 H 0.5244 1.0336 0.2193 0.088 Uiso 1 1 calc R . .
C105 C 0.5139(2) 0.98807(17) 0.13254(15) 0.0670(8) Uani 1 1 d . . .
C106 C 0.5435(2) 0.93008(17) 0.10159(13) 0.0693(8) Uani 1 1 d . . .
H106 H 0.5240 0.9233 0.0580 0.083 Uiso 1 1 calc R . .
C107 C 0.6010(2) 0.88188(16) 0.13310(13) 0.0658(8) Uani 1 1 d . . .
H107 H 0.6214 0.8439 0.1109 0.079 Uiso 1 1 calc R . .
C108 C 0.4513(2) 1.03851(19) 0.09882(15) 0.0720(9) Uani 1 1 d . . .
C109 C 0.4646(3) 1.1107(2) 0.11933(17) 0.1040(12) Uani 1 1 d . . .
H109 H 0.5164 1.1282 0.1530 0.125 Uiso 1 1 calc R . .
C110 C 0.4030(3) 1.1580(2) 0.09139(19) 0.1130(13) Uani 1 1 d . . .
H110 H 0.4140 1.2071 0.1062 0.136 Uiso 1 1 calc R . .
C111 C 0.3266(3) 1.1346(2) 0.04269(18) 0.0900(11) Uani 1 1 d . . .
C112 C 0.3143(2) 1.0637(2) 0.02067(15) 0.0861(10) Uani 1 1 d . . .
H112 H 0.2631 1.0470 -0.0135 0.103 Uiso 1 1 calc R . .
C113 C 0.3767(2) 1.01581(18) 0.04812(14) 0.0775(9) Uani 1 1 d . . .
H113 H 0.3677 0.9674 0.0319 0.093 Uiso 1 1 calc R . .
C114 C 0.2588(3) 1.1830(2) 0.01511(19) 0.1144(14) Uani 1 1 d . . .
C115 C 0.2049(3) 1.2232(3) -0.0051(2) 0.1541(19) Uani 1 1 d . . .
H115 H 0.1614 1.2558 -0.0215 0.185 Uiso 1 1 calc R . .
C116 C 0.7178(2) 0.70197(15) 0.29533(12) 0.0649(8) Uani 1 1 d . . .
H11A H 0.7667 0.6864 0.3288 0.078 Uiso 1 1 calc R . .
H11B H 0.6785 0.7347 0.3141 0.078 Uiso 1 1 calc R . .
O116 O 0.64992(14) 0.63966(11) 0.26591(8) 0.0752(6) Uani 1 1 d . . .
C117 C 0.5902(2) 0.59768(18) 0.30322(14) 0.0677(8) Uani 1 1 d . . .
C118 C 0.5321(2) 0.53393(19) 0.27536(15) 0.0882(10) Uani 1 1 d . . .
H118 H 0.5356 0.5207 0.2337 0.106 Uiso 1 1 calc R . .
C119 C 0.4694(2) 0.49004(19) 0.30817(16) 0.0935(11) Uani 1 1 d . . .
H119 H 0.4308 0.4468 0.2883 0.112 Uiso 1 1 calc R . .
C120 C 0.4606(2) 0.50672(19) 0.36913(16) 0.0743(9) Uani 1 1 d . . .
C121 C 0.5205(2) 0.57052(19) 0.39657(14) 0.0782(9) Uani 1 1 d . . .
H121 H 0.5171 0.5835 0.4384 0.094 Uiso 1 1 calc R . .
C122 C 0.5857(2) 0.61612(17) 0.36429(14) 0.0743(9) Uani 1 1 d . . .
H122 H 0.6258 0.6588 0.3842 0.089 Uiso 1 1 calc R . .
C123 C 0.3907(2) 0.4584(2) 0.40351(16) 0.0802(10) Uani 1 1 d . . .
C124 C 0.3638(4) 0.3850(2) 0.3879(2) 0.157(2) Uani 1 1 d . . .
H124 H 0.3924 0.3640 0.3561 0.189 Uiso 1 1 calc R . .
C125 C 0.2952(4) 0.3415(2) 0.4185(2) 0.166(2) Uani 1 1 d . . .
H125 H 0.2794 0.2914 0.4072 0.200 Uiso 1 1 calc R . .
C126 C 0.2501(3) 0.3681(3) 0.4640(2) 0.1014(12) Uani 1 1 d . . .
C127 C 0.2783(3) 0.4399(3) 0.48072(16) 0.0971(12) Uani 1 1 d . . .
H127 H 0.2502 0.4602 0.5130 0.116 Uiso 1 1 calc R . .
C128 C 0.3487(2) 0.4847(2) 0.45090(15) 0.0882(10) Uani 1 1 d . . .
H128 H 0.3673 0.5343 0.4641 0.106 Uiso 1 1 calc R . .
C129 C 0.1751(3) 0.3240(2) 0.4933(2) 0.1242(15) Uani 1 1 d . . .
C130 C 0.1134(4) 0.2905(3) 0.5174(2) 0.164(2) Uani 1 1 d . . .
H130 H 0.0631 0.2633 0.5371 0.197 Uiso 1 1 calc R . .
C201 C 0.1698(16) 0.1684(12) 0.2053(13) 0.41(2) Uiso 0.50 1 d PD A 1
C202 C 0.2801(9) 0.1310(6) 0.2344(5) 0.161(4) Uiso 0.50 1 d PD A 1
C203 C 0.3638(11) 0.1801(8) 0.2688(7) 0.207(5) Uiso 0.50 1 d PD A 1
C204 C 0.3284(12) 0.2541(7) 0.2428(7) 0.220(5) Uiso 0.50 1 d PD A 1
C205 C 0.2168(16) 0.2432(11) 0.2002(11) 0.367(11) Uiso 0.50 1 d PD A 1
C211 C 0.2209(15) 0.1781(10) 0.2098(9) 0.233(8) Uiso 0.50 1 d PD B 2
C212 C 0.352(2) 0.173(3) 0.218(2) 1.21(8) Uiso 0.50 1 d PD B 2
C213 C 0.4166(13) 0.2355(14) 0.2633(11) 0.392(13) Uiso 0.50 1 d PD B 2
C214 C 0.3207(16) 0.2172(13) 0.2995(8) 0.360(11) Uiso 0.50 1 d PD B 2
C215 C 0.2142(12) 0.2352(9) 0.2612(9) 0.264(7) Uiso 0.50 1 d PD B 2
C301 C 1.4158(11) 0.7102(12) -0.2325(9) 0.436(18) Uiso 0.50 1 d PD C 3
H30A H 1.4624 0.7143 -0.1932 0.654 Uiso 0.50 1 calc PR C 3
H30B H 1.4413 0.7466 -0.2601 0.654 Uiso 0.50 1 calc PR C 3
H30C H 1.4110 0.6618 -0.2520 0.654 Uiso 0.50 1 calc PR C 3
C302 C 1.3078(11) 0.7227(8) -0.2202(5) 0.259(6) Uiso 0.50 1 d PD C 3
H30D H 1.2846 0.6838 -0.1934 0.311 Uiso 0.50 1 calc P D 3
H30E H 1.3183 0.7685 -0.1948 0.311 Uiso 0.50 1 calc P E 3
C303 C 1.2172(10) 0.7265(7) -0.2721(6) 0.247(6) Uiso 0.50 1 d PD C 3
H30F H 1.1891 0.6759 -0.2861 0.296 Uiso 0.50 1 calc P F 3
H30G H 1.2467 0.7491 -0.3071 0.296 Uiso 0.50 1 calc P G 3
C304 C 1.1236(12) 0.7647(10) -0.2648(11) 0.65(3) Uiso 0.50 1 d PD C 3
H30H H 1.0984 0.7805 -0.3063 0.786 Uiso 0.50 1 calc P H 3
H30I H 1.1505 0.8093 -0.2386 0.786 Uiso 0.50 1 calc P I 3
C305 C 1.0279(19) 0.7273(9) -0.238(2) 0.66(3) Uiso 0.50 1 d PD C 3
H30J H 0.9930 0.6890 -0.2694 0.794 Uiso 0.50 1 calc P J 3
H30K H 1.0542 0.7023 -0.2013 0.794 Uiso 0.50 1 calc P K 3
C306 C 0.9430(15) 0.7671(11) -0.2186(11) 0.486(15) Uiso 0.50 1 d PD C 3
H30L H 0.8826 0.7316 -0.2160 0.729 Uiso 0.50 1 calc PR C 3
H30M H 0.9258 0.8021 -0.2495 0.729 Uiso 0.50 1 calc PR C 3
H30N H 0.9673 0.7924 -0.1782 0.729 Uiso 0.50 1 calc PR C 3
C311 C 1.3697(12) 0.7104(8) -0.2667(10) 0.351(11) Uiso 0.50 1 d PD L 4
H31A H 1.4403 0.7143 -0.2736 0.526 Uiso 0.50 1 calc PR L 4
H31B H 1.3245 0.6890 -0.3040 0.526 Uiso 0.50 1 calc PR L 4
H31C H 1.3596 0.6797 -0.2318 0.526 Uiso 0.50 1 calc PR L 4
C312 C 1.3454(8) 0.7878(6) -0.2516(6) 0.201(5) Uiso 0.50 1 d PD L 4
H31D H 1.3963 0.8087 -0.2157 0.241 Uiso 0.50 1 calc P M 4
H31E H 1.3594 0.8173 -0.2871 0.241 Uiso 0.50 1 calc P N 4
C313 C 1.2408(10) 0.8016(6) -0.2370(7) 0.312(8) Uiso 0.50 1 d PD L 4
H31F H 1.2205 0.8402 -0.2640 0.374 Uiso 0.50 1 calc P O 4
H31G H 1.2525 0.8223 -0.1939 0.374 Uiso 0.50 1 calc P P 4
C314 C 1.1453(8) 0.7404(10) -0.2426(9) 0.426(17) Uiso 0.50 1 d PD L 4
H31H H 1.1165 0.7438 -0.2038 0.511 Uiso 0.50 1 calc P Q 4
H31I H 1.1708 0.6936 -0.2431 0.511 Uiso 0.50 1 calc P R 4
C315 C 1.0543(13) 0.7354(16) -0.2978(6) 0.54(2) Uiso 0.50 1 d PD L 4
H31J H 1.0569 0.7845 -0.3139 0.649 Uiso 0.50 1 calc P S 4
H31K H 1.0706 0.7042 -0.3308 0.649 Uiso 0.50 1 calc P T 4
C316 C 0.9409(10) 0.7086(14) -0.2922(9) 0.520(18) Uiso 0.50 1 d PD L 4
H31L H 0.9013 0.6979 -0.3337 0.780 Uiso 0.50 1 calc PR L 4
H31M H 0.9142 0.7463 -0.2709 0.780 Uiso 0.50 1 calc PR L 4
H31N H 0.9359 0.6647 -0.2687 0.780 Uiso 0.50 1 calc PR L 4
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_publ_flag
C205 C201 C202 99.10(14) y
C203 C202 C201 116.7(1) y
C202 C203 C204 96.7(1) y
C203 C204 C205 114.60(11) y
C201 C205 C204 107.20(13) y
C215 C211 C212 103.60(13) y
C213 C212 C211 111.50(16) y
C212 C213 C214 81.10(15) y
C213 C214 C215 113.80(14) y
C211 C215 C214 89.30(12) y
C302 C301 H30A 109.5 ?
C302 C301 H30B 109.5 ?
H30A C301 H30B 109.5 ?
C302 C301 H30C 109.5 ?
H30A C301 H30C 109.5 ?
H30B C301 H30C 109.5 ?
C303 C302 C301 123.9(5) y
C303 C302 H30D 106.4 ?
C301 C302 H30D 106.3 ?
C303 C302 H30E 106.4 ?
C301 C302 H30E 106.3 ?
H30D C302 H30E 106.4 ?
C302 C303 C304 125.0(6) y
C302 C303 H30F 106 ?
C304 C303 H30F 106.1 ?
C302 C303 H30G 106.1 ?
C304 C303 H30G 106.1 ?
H30F C303 H30G 106.3 ?
C303 C304 C305 123.6(5) y
C303 C304 H30H 106.4 ?
C305 C304 H30H 106.4 ?
C303 C304 H30I 106.4 ?
C305 C304 H30I 106.4 ?
H30H C304 H30I 106.5 ?
C306 C305 C304 125.2(6) y
C306 C305 H30J 106 ?
C304 C305 H30J 106 ?
C306 C305 H30K 106 ?
C304 C305 H30K 106 ?
H30J C305 H30K 106.3 ?
C305 C306 H30L 109.5 ?
C305 C306 H30M 109.5 ?
H30L C306 H30M 109.5 ?
C305 C306 H30N 109.5 ?
H30L C306 H30N 109.5 ?
H30M C306 H30N 109.5 ?
C312 C311 H31A 109.5 ?
C312 C311 H31B 109.5 ?
H31A C311 H31B 109.5 ?
C312 C311 H31C 109.5 ?
H31A C311 H31C 109.5 ?
H31B C311 H31C 109.5 ?
C313 C312 C311 123.4(5) y
C313 C312 H31D 106.5 ?
C311 C312 H31D 106.5 ?
C313 C312 H31E 106.5 ?
C311 C312 H31E 106.5 ?
H31D C312 H31E 106.5 ?
C312 C313 C314 123.1(5) y
C312 C313 H31F 106.5 ?
C314 C313 H31F 106.6 ?
C312 C313 H31G 106.6 ?
C314 C313 H31G 106.6 ?
H31F C313 H31G 106.5 ?
C313 C314 C315 121.9(5) y
C313 C314 H31H 106.9 ?
C315 C314 H31H 106.8 ?
C313 C314 H31I 106.9 ?
C315 C314 H31I 106.8 ?
H31H C314 H31I 106.7 ?
C316 C315 C314 124.5(6) y
C316 C315 H31J 106.2 ?
C314 C315 H31J 106.2 ?
C316 C315 H31K 106.2 ?
C314 C315 H31K 106.2 ?
H31J C315 H31K 106.4 ?
C315 C316 H31L 109.5 ?
C315 C316 H31M 109.5 ?
H31L C316 H31M 109.5 ?
C315 C316 H31N 109.5 ?
H31L C316 H31N 109.5 ?
H31M C316 H31N 109.5 ?
C32 C1 C47 111.5(3) y
C32 C1 C17 108.1(2) y
C47 C1 C17 108.8(2) y
C32 C1 C2 107.4(2) y
C47 C1 C2 108.0(2) y
C17 C1 C2 113.1(3) y
O2 C2 C1 108.2(2) y
O2 C2 H2A 110.1 ?
C1 C2 H2A 110.1 ?
O2 C2 H2B 110.1 ?
C1 C2 H2B 110.1 ?
H2A C2 H2B 108.4 ?
C3 O2 C2 118.5(3) y
C4 C3 C8 117.9(4) y
C4 C3 O2 126.3(3) y
C8 C3 O2 115.7(3) y
C3 C4 C5 120.4(3) y
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C6 C5 C4 122.9(3) y
C6 C5 H5 118.6 ?
C4 C5 H5 118.6 ?
C5 C6 C7 115.9(4) y
C5 C6 C9 123.1(4) y
C7 C6 C9 121.0(4) y
C8 C7 C6 121.5(4) y
C8 C7 H7 119.2 ?
C6 C7 H7 119.2 ?
C3 C8 C7 121.2(4) y
C3 C8 H8 119.4 ?
C7 C8 H8 119.4 ?
C10 C9 C14 117.7(4) y
C10 C9 C6 121.6(3) y
C14 C9 C6 120.6(4) y
C9 C10 C11 121.4(4) y
C9 C10 H10 119.3 ?
C11 C10 H10 119.3 ?
C12 C11 C10 119.8(4) y
C12 C11 H11 120.1 ?
C10 C11 H11 120.1 ?
C13 C12 C11 118.9(4) y
C13 C12 C15 119.5(4) y
C11 C12 C15 121.7(4) y
C12 C13 C14 120.9(4) y
C12 C13 H13 119.6 ?
C14 C13 H13 119.6 ?
C9 C14 C13 121.2(4) y
C9 C14 H14 119.4 ?
C13 C14 H14 119.4 ?
C16 C15 C12 178.8(6) y
C15 C16 H16 180 ?
O17 C17 C1 107.8(2) y
O17 C17 H17A 110.2 ?
C1 C17 H17A 110.2 ?
O17 C17 H17B 110.2 ?
C1 C17 H17B 110.2 ?
H17A C17 H17B 108.5 ?
C18 O17 C17 117.3(2) y
C23 C18 O17 125.4(3) y
C23 C18 C19 119.8(3) y
O17 C18 C19 114.8(3) y
C20 C19 C18 119.9(3) y
C20 C19 H19 120.1 ?
C18 C19 H19 120.1 ?
C19 C20 C21 122.2(3) y
C19 C20 H20 118.9 ?
C21 C20 H20 118.9 ?
C20 C21 C22 116.4(3) y
C20 C21 C24 121.7(3) y
C22 C21 C24 121.8(3) y
C23 C22 C21 121.6(3) y
C23 C22 H22 119.2 ?
C21 C22 H22 119.2 ?
C18 C23 C22 119.7(3) y
C18 C23 H23 120.1 ?
C22 C23 H23 120.1 ?
C29 C24 C25 116.9(3) y
C29 C24 C21 123.5(3) y
C25 C24 C21 119.6(3) y
C26 C25 C24 121.2(4) y
C26 C25 H25 119.4 ?
C24 C25 H25 119.4 ?
C25 C26 C27 120.6(4) y
C25 C26 H26 119.7 ?
C27 C26 H26 119.7 ?
C28 C27 C26 118.1(4) y
C28 C27 C30 123.4(5) y
C26 C27 C30 118.5(4) y
C29 C28 C27 121.1(4) y
C29 C28 H28 119.4 ?
C27 C28 H28 119.4 ?
C28 C29 C24 122.1(4) y
C28 C29 H29 118.9 ?
C24 C29 H29 118.9 ?
C31 C30 C27 177.2(6) y
C30 C31 H31 180 ?
O32 C32 C1 107.3(2) y
O32 C32 H32A 110.3 ?
C1 C32 H32A 110.3 ?
O32 C32 H32B 110.3 ?
C1 C32 H32B 110.3 ?
H32A C32 H32B 108.5 ?
C33 O32 C32 117.8(2) y
C34 C33 C38 119.8(3) y
C34 C33 O32 124.0(3) y
C38 C33 O32 116.3(3) y
C33 C34 C35 119.7(3) y
C33 C34 H34 120.1 ?
C35 C34 H34 120.1 ?
C34 C35 C36 122.5(3) y
C34 C35 H35 118.8 ?
C36 C35 H35 118.8 ?
C35 C36 C37 116.3(3) y
C35 C36 C39 122.1(3) y
C37 C36 C39 121.6(3) y
C38 C37 C36 121.5(3) y
C38 C37 H37 119.3 ?
C36 C37 H37 119.3 ?
C33 C38 C37 120.2(3) y
C33 C38 H38 119.9 ?
C37 C38 H38 119.9 ?
C40 C39 C44 117.3(3) y
C40 C39 C36 121.1(3) y
C44 C39 C36 121.6(3) y
C39 C40 C41 121.5(3) y
C39 C40 H40 119.3 ?
C41 C40 H40 119.3 ?
C42 C41 C40 120.2(3) y
C42 C41 H41 119.9 ?
C40 C41 H41 119.9 ?
C41 C42 C43 119.2(3) y
C41 C42 C45 120.5(4) y
C43 C42 C45 120.3(4) y
C44 C43 C42 119.7(4) y
C44 C43 H43 120.1 ?
C42 C43 H43 120.1 ?
C43 C44 C39 122.1(3) y
C43 C44 H44 118.9 ?
C39 C44 H44 118.9 ?
C46 C45 C42 179.7(6) y
C45 C46 H46 180 ?
O47 C47 C1 108.1(2) y
O47 C47 H47A 110.1 ?
C1 C47 H47A 110.1 ?
O47 C47 H47B 110.1 ?
C1 C47 H47B 110.1 ?
H47A C47 H47B 108.4 ?
C48 O47 C47 117.8(2) y
C49 C48 C53 119.5(3) y
C49 C48 O47 116.7(3) y
C53 C48 O47 123.9(3) y
C48 C49 C50 120.8(3) y
C48 C49 H49 119.6 ?
C50 C49 H49 119.6 ?
C49 C50 C51 121.5(3) y
C49 C50 H50 119.2 ?
C51 C50 H50 119.2 ?
C52 C51 C50 116.0(3) y
C52 C51 C54 121.5(3) y
C50 C51 C54 122.5(3) y
C53 C52 C51 122.9(3) y
C53 C52 H52 118.6 ?
C51 C52 H52 118.6 ?
C48 C53 C52 119.3(3) y
C48 C53 H53 120.3 ?
C52 C53 H53 120.3 ?
C55 C54 C59 116.2(3) y
C55 C54 C51 122.1(3) y
C59 C54 C51 121.7(3) y
C54 C55 C56 121.8(3) y
C54 C55 H55 119.1 ?
C56 C55 H55 119.1 ?
C57 C56 C55 121.1(3) y
C57 C56 H56 119.4 ?
C55 C56 H56 119.4 ?
C58 C57 C56 117.2(3) y
C58 C57 C60 120.7(3) y
C56 C57 C60 122.1(3) y
C57 C58 C59 121.5(3) y
C57 C58 H58 119.2 ?
C59 C58 H58 119.2 ?
C54 C59 C58 122.1(3) y
C54 C59 H59 118.9 ?
C58 C59 H59 118.9 ?
C61 C60 C57 179.3(5) y
C60 C61 H61 180 ?
C101 C70 C116 113.5(2) y
C101 C70 C71 109.9(2) y
C116 C70 C71 106.5(2) y
C101 C70 C86 105.7(2) y
C116 C70 C86 111.7(2) y
C71 C70 C86 109.6(2) y
O71 C71 C70 106.7(2) y
O71 C71 H71A 110.4 ?
C70 C71 H71A 110.4 ?
O71 C71 H71B 110.4 ?
C70 C71 H71B 110.4 ?
H71A C71 H71B 108.6 ?
C72 O71 C71 119.2(2) y
O71 C72 C77 125.0(3) y
O71 C72 C73 115.7(3) y
C77 C72 C73 119.3(3) y
C74 C73 C72 120.5(3) y
C74 C73 H73 119.7 ?
C72 C73 H73 119.7 ?
C73 C74 C75 121.5(3) y
C73 C74 H74 119.2 ?
C75 C74 H74 119.2 ?
C74 C75 C76 116.6(3) y
C74 C75 C78 122.2(3) y
C76 C75 C78 121.2(3) y
C77 C76 C75 122.3(3) y
C77 C76 H76 118.8 ?
C75 C76 H76 118.8 ?
C72 C77 C76 119.6(3) y
C72 C77 H77 120.2 ?
C76 C77 H77 120.2 ?
C79 C78 C83 117.0(3) y
C79 C78 C75 121.8(3) y
C83 C78 C75 121.1(3) y
C78 C79 C80 121.7(3) y
C78 C79 H79 119.2 ?
C80 C79 H79 119.2 ?
C81 C80 C79 120.7(3) y
C81 C80 H80 119.6 ?
C79 C80 H80 119.6 ?
C80 C81 C82 117.9(3) y
C80 C81 C84 122.2(4) y
C82 C81 C84 119.9(4) y
C83 C82 C81 121.0(3) y
C83 C82 H82 119.5 ?
C81 C82 H82 119.5 ?
C82 C83 C78 121.6(3) y
C82 C83 H83 119.2 ?
C78 C83 H83 119.2 ?
C85 C84 C81 177.8(5) y
C84 C85 H85 180 ?
O86 C86 C70 106.6(2) y
O86 C86 H86A 110.4 ?
C70 C86 H86A 110.4 ?
O86 C86 H86B 110.4 ?
C70 C86 H86B 110.4 ?
H86A C86 H86B 108.6 ?
C87 O86 C86 119.0(2) y
O86 C87 C88 125.3(3) y
O86 C87 C92 115.1(3) y
C88 C87 C92 119.5(3) y
C87 C88 C89 119.3(3) y
C87 C88 H88 120.4 ?
C89 C88 H88 120.4 ?
C90 C89 C88 122.3(3) y
C90 C89 H89 118.9 ?
C88 C89 H89 118.9 ?
C89 C90 C91 117.4(3) y
C89 C90 C93 122.0(3) y
C91 C90 C93 120.5(3) y
C92 C91 C90 121.0(3) y
C92 C91 H91 119.5 ?
C90 C91 H91 119.5 ?
C91 C92 C87 120.4(3) y
C91 C92 H92 119.8 ?
C87 C92 H92 119.8 ?
C94 C93 C98 116.4(3) y
C94 C93 C90 121.4(3) y
C98 C93 C90 122.1(3) y
C93 C94 C95 121.5(3) y
C93 C94 H94 119.2 ?
C95 C94 H94 119.2 ?
C96 C95 C94 120.0(3) y
C96 C95 H95 120 ?
C94 C95 H95 120 ?
C97 C96 C95 118.5(3) y
C97 C96 C99 121.0(3) y
C95 C96 C99 120.4(3) y
C96 C97 C98 120.7(3) y
C96 C97 H97 119.6 ?
C98 C97 H97 119.6 ?
C97 C98 C93 122.8(3) y
C97 C98 H98 118.6 ?
C93 C98 H98 118.6 ?
C100 C99 C96 177.5(5) y
C99 C100 H100 180 ?
O101 C101 C70 110.3(2) y
O101 C101 H10A 109.6 ?
C70 C101 H10A 109.6 ?
O101 C101 H10B 109.6 ?
C70 C101 H10B 109.6 ?
H10A C101 H10B 108.1 ?
C102 O101 C101 117.3(2) y
C107 C102 O101 124.6(3) y
C107 C102 C103 119.5(3) y
O101 C102 C103 115.9(3) y
C104 C103 C102 120.3(3) y
C104 C103 H103 119.8 ?
C102 C103 H103 119.8 ?
C103 C104 C105 121.9(3) y
C103 C104 H104 119 ?
C105 C104 H104 119 ?
C104 C105 C106 116.7(3) y
C104 C105 C108 121.4(3) y
C106 C105 C108 121.8(3) y
C107 C106 C105 122.1(3) y
C107 C106 H106 118.9 ?
C105 C106 H106 118.9 ?
C102 C107 C106 119.4(3) y
C102 C107 H107 120.3 ?
C106 C107 H107 120.3 ?
C113 C108 C109 117.5(3) y
C113 C108 C105 122.6(3) y
C109 C108 C105 119.8(3) y
C108 C109 C110 121.2(4) y
C108 C109 H109 119.4 ?
C110 C109 H109 119.4 ?
C111 C110 C109 121.1(4) y
C111 C110 H110 119.5 ?
C109 C110 H110 119.5 ?
C110 C111 C112 118.4(4) y
C110 C111 C114 121.3(4) y
C112 C111 C114 120.3(4) y
C111 C112 C113 120.9(4) y
C111 C112 H112 119.6 ?
C113 C112 H112 119.6 ?
C108 C113 C112 120.8(3) y
C108 C113 H113 119.6 ?
C112 C113 H113 119.6 ?
C115 C114 C111 177.7(5) y
C114 C115 H115 180 ?
O116 C116 C70 110.6(2) y
O116 C116 H11A 109.5 ?
C70 C116 H11A 109.5 ?
O116 C116 H11B 109.5 ?
C70 C116 H11B 109.5 ?
H11A C116 H11B 108.1 ?
C117 O116 C116 117.2(2) y
C122 C117 C118 119.5(3) y
C122 C117 O116 124.2(3) y
C118 C117 O116 116.3(3) y
C119 C118 C117 120.3(3) y
C119 C118 H118 119.8 ?
C117 C118 H118 119.8 ?
C118 C119 C120 122.5(3) y
C118 C119 H119 118.7 ?
C120 C119 H119 118.7 ?
C119 C120 C121 116.3(3) y
C119 C120 C123 121.4(3) y
C121 C120 C123 122.3(3) y
C120 C121 C122 122.3(3) y
C120 C121 H121 118.8 ?
C122 C121 H121 118.8 ?
C117 C122 C121 119.0(3) y
C117 C122 H122 120.5 ?
C121 C122 H122 120.5 ?
C128 C123 C124 116.6(3) y
C128 C123 C120 121.9(4) y
C124 C123 C120 121.6(4) y
C123 C124 C125 120.8(4) y
C123 C124 H124 119.6 ?
C125 C124 H124 119.6 ?
C126 C125 C124 122.8(4) y
C126 C125 H125 118.6 ?
C124 C125 H125 118.6 ?
C125 C126 C127 116.7(4) y
C125 C126 C129 122.8(5) y
C127 C126 C129 120.5(4) y
C126 C127 C128 121.4(4) y
C126 C127 H127 119.3 ?
C128 C127 H127 119.3 ?
C123 C128 C127 121.7(4) y
C123 C128 H128 119.2 ?
C127 C128 H128 119.2 ?
C130 C129 C126 177.7(5) y
C129 C130 H130 180 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C201 C205 1.448(18) y
C202 C203 1.428(14) y
C203 C204 1.608(13) y
C204 C205 1.612(17) y
C211 C215 1.538(16) y
C212 C213 1.56(2) y
C213 C214 1.600(17) y
C214 C215 1.623(17) y
C301 C302 1.559(4) y
C301 H30a 0.97 ?
C301 H30b 0.97 ?
C301 H30c 0.97 ?
C302 C303 1.535(4) y
C302 H30d 0.98 ?
C302 H30e 0.9801 ?
C303 C304 1.555(4) y
C303 H30f 0.9802 ?
C303 H30g 0.9796 ?
C304 C305 1.557(4) y
C304 H30h 0.9795 ?
C304 H30i 0.9801 ?
C305 C306 1.549(4) y
C305 H30j 0.98 ?
C305 H30k 0.9802 ?
C306 H30l 0.97 ?
C306 H30m 0.97 ?
C306 H30n 0.97 ?
C311 C312 1.558(4) y
C311 H31a 0.97 ?
C311 H31b 0.97 ?
C311 H31c 0.97 ?
C312 C313 1.537(4) y
C312 H31d 0.98 ?
C312 H31e 0.98 ?
C313 C314 1.562(4) y
C313 H31f 0.9803 ?
C313 H31g 0.9798 ?
C314 C315 1.562(4) y
C314 H31h 0.9799 ?
C314 H31i 0.9797 ?
C315 C316 1.547(4) y
C315 H31j 0.9804 ?
C315 H31k 0.9798 ?
C316 H31l 0.97 ?
C316 H31m 0.97 ?
C316 H31n 0.97 ?
C1 C32 1.515(4) y
C1 C47 1.523(3) y
C1 C17 1.524(4) y
C1 C2 1.526(4) y
C2 O2 1.425(3) y
C2 H2a 0.98 ?
C2 H2b 0.98 ?
O2 C3 1.377(4) y
C3 C4 1.367(4) y
C3 C8 1.375(4) y
C4 C5 1.387(4) y
C4 H4 0.94 ?
C5 C6 1.371(4) y
C5 H5 0.94 ?
C6 C7 1.393(4) y
C6 C9 1.466(4) y
C7 C8 1.381(4) y
C7 H7 0.94 ?
C8 H8 0.94 ?
C9 C10 1.376(4) y
C9 C14 1.379(4) y
C10 C11 1.398(4) y
C10 H10 0.94 ?
C11 C12 1.380(4) y
C11 H11 0.94 ?
C12 C13 1.370(5) y
C12 C15 1.432(5) y
C13 C14 1.384(5) y
C13 H13 0.94 ?
C14 H14 0.94 ?
C15 C16 1.186(5) y
C16 H16 0.94 ?
C17 O17 1.425(3) y
C17 H17a 0.98 ?
C17 H17b 0.98 ?
O17 C18 1.366(3) y
C18 C23 1.366(3) y
C18 C19 1.379(4) y
C19 C20 1.369(4) y
C19 H19 0.94 ?
C20 C21 1.388(4) y
C20 H20 0.94 ?
C21 C22 1.395(4) y
C21 C24 1.485(4) y
C22 C23 1.387(4) y
C22 H22 0.94 ?
C23 H23 0.94 ?
C24 C29 1.388(4) y
C24 C25 1.392(4) y
C25 C26 1.379(4) y
C25 H25 0.94 ?
C26 C27 1.395(5) y
C26 H26 0.94 ?
C27 C28 1.372(5) y
C27 C30 1.441(5) y
C28 C29 1.362(4) y
C28 H28 0.94 ?
C29 H29 0.94 ?
C30 C31 1.177(5) y
C31 H31 0.94 ?
C32 O32 1.438(3) y
C32 H32a 0.98 ?
C32 H32b 0.98 ?
O32 C33 1.374(3) y
C33 C34 1.367(3) y
C33 C38 1.367(4) y
C34 C35 1.376(4) y
C34 H34 0.94 ?
C35 C36 1.380(3) y
C35 H35 0.94 ?
C36 C37 1.394(4) y
C36 C39 1.483(4) y
C37 C38 1.379(4) y
C37 H37 0.94 ?
C38 H38 0.94 ?
C39 C40 1.374(4) y
C39 C44 1.376(4) y
C40 C41 1.378(4) y
C40 H40 0.94 ?
C41 C42 1.374(4) y
C41 H41 0.94 ?
C42 C43 1.375(4) y
C42 C45 1.442(5) y
C43 C44 1.373(4) y
C43 H43 0.94 ?
C44 H44 0.94 ?
C45 C46 1.173(5) y
C46 H46 0.94 ?
C47 O47 1.431(3) y
C47 H47a 0.98 ?
C47 H47b 0.98 ?
O47 C48 1.378(3) y
C48 C49 1.368(3) y
C48 C53 1.376(3) y
C49 C50 1.373(4) y
C49 H49 0.94 ?
C50 C51 1.398(3) y
C50 H50 0.94 ?
C51 C52 1.385(3) y
C51 C54 1.486(4) y
C52 C53 1.378(3) y
C52 H52 0.94 ?
C53 H53 0.94 ?
C54 C55 1.374(4) y
C54 C59 1.374(4) y
C55 C56 1.393(4) y
C55 H55 0.94 ?
C56 C57 1.371(4) y
C56 H56 0.94 ?
C57 C58 1.366(4) y
C57 C60 1.443(4) y
C58 C59 1.381(4) y
C58 H58 0.94 ?
C59 H59 0.94 ?
C60 C61 1.169(4) y
C61 H61 0.94 ?
C70 C101 1.522(3) y
C70 C116 1.524(3) y
C70 C71 1.527(3) y
C70 C86 1.527(3) y
C71 O71 1.426(3) y
C71 H71a 0.98 ?
C71 H71b 0.98 ?
O71 C72 1.362(3) y
C72 C77 1.378(3) y
C72 C73 1.386(3) y
C73 C74 1.377(4) y
C73 H73 0.94 ?
C74 C75 1.394(4) y
C74 H74 0.94 ?
C75 C76 1.395(3) y
C75 C78 1.477(4) y
C76 C77 1.385(3) y
C76 H76 0.94 ?
C77 H77 0.94 ?
C78 C79 1.382(4) y
C78 C83 1.388(4) y
C79 C80 1.386(4) y
C79 H79 0.94 ?
C80 C81 1.380(4) y
C80 H80 0.94 ?
C81 C82 1.386(4) y
C81 C84 1.439(4) y
C82 C83 1.374(4) y
C82 H82 0.94 ?
C83 H83 0.94 ?
C84 C85 1.173(4) y
C85 H85 0.94 ?
C86 O86 1.416(3) y
C86 H86a 0.98 ?
C86 H86b 0.98 ?
O86 C87 1.367(3) y
C87 C88 1.373(3) y
C87 C92 1.391(3) y
C88 C89 1.390(3) y
C88 H88 0.94 ?
C89 C90 1.381(3) y
C89 H89 0.94 ?
C90 C91 1.392(4) y
C90 C93 1.481(4) y
C91 C92 1.378(3) y
C91 H91 0.94 ?
C92 H92 0.94 ?
C93 C94 1.372(4) y
C93 C98 1.373(4) y
C94 C95 1.391(4) y
C94 H94 0.94 ?
C95 C96 1.380(4) y
C95 H95 0.94 ?
C96 C97 1.355(4) y
C96 C99 1.434(4) y
C97 C98 1.364(4) y
C97 H97 0.94 ?
C98 H98 0.94 ?
C99 C100 1.176(4) y
C100 H100 0.94 ?
C101 O101 1.435(3) y
C101 H10a 0.98 ?
C101 H10b 0.98 ?
O101 C102 1.381(3) y
C102 C107 1.373(3) y
C102 C103 1.385(3) y
C103 C104 1.374(3) y
C103 H103 0.94 ?
C104 C105 1.385(4) y
C104 H104 0.94 ?
C105 C106 1.392(4) y
C105 C108 1.482(4) y
C106 C107 1.392(3) y
C106 H106 0.94 ?
C107 H107 0.94 ?
C108 C113 1.377(4) y
C108 C109 1.378(4) y
C109 C110 1.381(4) y
C109 H109 0.94 ?
C110 C111 1.364(4) y
C110 H110 0.94 ?
C111 C112 1.364(4) y
C111 C114 1.449(5) y
C112 C113 1.393(4) y
C112 H112 0.94 ?
C113 H113 0.94 ?
C114 C115 1.163(4) y
C115 H115 0.94 ?
C116 O116 1.426(3) y
C116 H11a 0.98 ?
C116 H11b 0.98 ?
O116 C117 1.390(3) y
C117 C122 1.370(4) y
C117 C118 1.382(4) y
C118 C119 1.368(4) y
C118 H118 0.94 ?
C119 C120 1.375(4) y
C119 H119 0.94 ?
C120 C121 1.389(4) y
C120 C123 1.490(4) y
C121 C122 1.397(4) y
C121 H121 0.94 ?
C122 H122 0.94 ?
C123 C128 1.357(4) y
C123 C124 1.375(4) y
C124 C125 1.384(5) y
C124 H124 0.94 ?
C125 C126 1.350(5) y
C125 H125 0.94 ?
C126 C127 1.353(4) y
C126 C129 1.430(5) y
C127 C128 1.402(4) y
C127 H127 0.94 ?
C128 H128 0.94 ?
C129 C130 1.153(4) y
C130 H130 0.94 ?
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_publ_flag
C205 C201 C202 C203 26(2) y
C201 C202 C203 C204 -19.30(17) y
C202 C203 C204 C205 7.10(17) y
C202 C201 C205 C204 -18(2) y
C203 C204 C205 C201 9(3) y
C215 C211 C212 C213 -11(4) y
C211 C212 C213 C214 39(3) y
C212 C213 C214 C215 -65(2) y
C212 C211 C215 C214 -24(3) y
C213 C214 C215 C211 63(2) y
C301 C302 C303 C304 -157.30(15) y
C302 C303 C304 C305 -85(3) y
C303 C304 C305 C306 168(3) y
C311 C312 C313 C314 -6(2) y
C312 C313 C314 C315 -105.30(19) y
C313 C314 C315 C316 -146(2) y
C32 C1 C2 O2 164.9(2) y
C47 C1 C2 O2 -74.7(3) y
C17 C1 C2 O2 45.8(3) y
C1 C2 O2 C3 166.9(2) y
C2 O2 C3 C4 -17.5(4) y
C2 O2 C3 C8 165.1(3) y
C8 C3 C4 C5 4.5(5) y
O2 C3 C4 C5 -172.8(3) y
C3 C4 C5 C6 -1.3(5) y
C4 C5 C6 C7 -1.7(5) y
C4 C5 C6 C9 178.4(3) y
C5 C6 C7 C8 1.4(5) y
C9 C6 C7 C8 -178.7(3) y
C4 C3 C8 C7 -4.8(5) y
O2 C3 C8 C7 172.8(3) y
C6 C7 C8 C3 1.9(6) y
C5 C6 C9 C10 41.9(5) y
C7 C6 C9 C10 -138.0(4) y
C5 C6 C9 C14 -138.5(4) y
C7 C6 C9 C14 41.6(5) y
C14 C9 C10 C11 2.2(5) y
C6 C9 C10 C11 -178.2(3) y
C9 C10 C11 C12 -0.9(6) y
C10 C11 C12 C13 -1.4(6) y
C10 C11 C12 C15 179.3(4) y
C11 C12 C13 C14 2.3(7) y
C15 C12 C13 C14 -178.4(4) y
C10 C9 C14 C13 -1.3(6) y
C6 C9 C14 C13 179.1(4) y
C12 C13 C14 C9 -1.0(7) y
C32 C1 C17 O17 -66.2(3) y
C47 C1 C17 O17 172.6(2) y
C2 C1 C17 O17 52.5(3) y
C1 C17 O17 C18 153.9(2) y
C17 O17 C18 C23 14.8(4) y
C17 O17 C18 C19 -165.9(3) y
C23 C18 C19 C20 -4.6(5) y
O17 C18 C19 C20 176.0(3) y
C18 C19 C20 C21 0.6(5) y
C19 C20 C21 C22 3.2(5) y
C19 C20 C21 C24 -176.1(3) y
C20 C21 C22 C23 -3.2(5) y
C24 C21 C22 C23 176.1(3) y
O17 C18 C23 C22 -176.1(3) y
C19 C18 C23 C22 4.6(5) y
C21 C22 C23 C18 -0.6(5) y
C20 C21 C24 C29 -149.1(3) y
C22 C21 C24 C29 31.5(5) y
C20 C21 C24 C25 31.5(5) y
C22 C21 C24 C25 -147.9(3) y
C29 C24 C25 C26 0.9(5) y
C21 C24 C25 C26 -179.7(3) y
C24 C25 C26 C27 0.4(6) y
C25 C26 C27 C28 -1.2(6) y
C25 C26 C27 C30 -179.4(4) y
C26 C27 C28 C29 0.7(7) y
C30 C27 C28 C29 178.8(4) y
C27 C28 C29 C24 0.6(7) y
C25 C24 C29 C28 -1.4(6) y
C21 C24 C29 C28 179.2(4) y
C47 C1 C32 O32 -70.0(3) y
C17 C1 C32 O32 170.4(2) y
C2 C1 C32 O32 48.1(3) y
C1 C32 O32 C33 -156.9(2) y
C32 O32 C33 C34 -32.5(4) y
C32 O32 C33 C38 148.1(3) y
C38 C33 C34 C35 0.3(5) y
O32 C33 C34 C35 -179.0(3) y
C33 C34 C35 C36 0.3(5) y
C34 C35 C36 C37 -1.0(5) y
C34 C35 C36 C39 178.4(3) y
C35 C36 C37 C38 1.1(5) y
C39 C36 C37 C38 -178.3(3) y
C34 C33 C38 C37 -0.2(5) y
O32 C33 C38 C37 179.2(3) y
C36 C37 C38 C33 -0.5(6) y
C35 C36 C39 C40 26.7(5) y
C37 C36 C39 C40 -153.9(3) y
C35 C36 C39 C44 -151.1(3) y
C37 C36 C39 C44 28.3(5) y
C44 C39 C40 C41 1.7(5) y
C36 C39 C40 C41 -176.2(3) y
C39 C40 C41 C42 -0.2(6) y
C40 C41 C42 C43 -1.8(6) y
C40 C41 C42 C45 177.5(4) y
C41 C42 C43 C44 2.3(7) y
C45 C42 C43 C44 -177.0(4) y
C42 C43 C44 C39 -0.8(7) y
C40 C39 C44 C43 -1.2(6) y
C36 C39 C44 C43 176.7(4) y
C32 C1 C47 O47 -66.8(3) y
C17 C1 C47 O47 52.3(3) y
C2 C1 C47 O47 175.4(2) y
C1 C47 O47 C48 -174.2(2) y
C47 O47 C48 C49 173.5(3) y
C47 O47 C48 C53 -6.3(4) y
C53 C48 C49 C50 2.9(5) y
O47 C48 C49 C50 -176.9(3) y
C48 C49 C50 C51 -1.3(5) y
C49 C50 C51 C52 -1.5(4) y
C49 C50 C51 C54 -179.2(3) y
C50 C51 C52 C53 2.9(4) y
C54 C51 C52 C53 -179.4(3) y
C49 C48 C53 C52 -1.6(4) y
O47 C48 C53 C52 178.2(3) y
C51 C52 C53 C48 -1.4(4) y
C52 C51 C54 C55 -162.5(3) y
C50 C51 C54 C55 15.1(4) y
C52 C51 C54 C59 16.9(4) y
C50 C51 C54 C59 -165.5(3) y
C59 C54 C55 C56 -0.7(5) y
C51 C54 C55 C56 178.7(3) y
C54 C55 C56 C57 0.5(5) y
C55 C56 C57 C58 -0.3(5) y
C55 C56 C57 C60 -178.0(3) y
C56 C57 C58 C59 0.4(6) y
C60 C57 C58 C59 178.1(3) y
C55 C54 C59 C58 0.8(5) y
C51 C54 C59 C58 -178.7(3) y
C57 C58 C59 C54 -0.6(6) y
C101 C70 C71 O71 -167.0(2) y
C116 C70 C71 O71 69.7(3) y
C86 C70 C71 O71 -51.2(3) y
C70 C71 O71 C72 -172.5(2) y
C71 O71 C72 C77 2.2(4) y
C71 O71 C72 C73 -178.9(2) y
O71 C72 C73 C74 -178.4(2) y
C77 C72 C73 C74 0.6(4) y
C72 C73 C74 C75 0.2(4) y
C73 C74 C75 C76 -1.2(4) y
C73 C74 C75 C78 178.9(3) y
C74 C75 C76 C77 1.3(4) y
C78 C75 C76 C77 -178.7(2) y
O71 C72 C77 C76 178.4(2) y
C73 C72 C77 C76 -0.5(4) y
C75 C76 C77 C72 -0.5(4) y
C74 C75 C78 C79 -38.2(4) y
C76 C75 C78 C79 141.8(3) y
C74 C75 C78 C83 141.1(3) y
C76 C75 C78 C83 -38.9(4) y
C83 C78 C79 C80 -0.1(5) y
C75 C78 C79 C80 179.3(3) y
C78 C79 C80 C81 0.1(5) y
C79 C80 C81 C82 0.8(5) y
C79 C80 C81 C84 -178.9(3) y
C80 C81 C82 C83 -1.9(5) y
C84 C81 C82 C83 177.8(3) y
C81 C82 C83 C78 2.1(5) y
C79 C78 C83 C82 -1.0(5) y
C75 C78 C83 C82 179.6(3) y
C101 C70 C86 O86 71.8(3) y
C116 C70 C86 O86 -164.4(2) y
C71 C70 C86 O86 -46.6(3) y
C70 C86 O86 C87 -173.0(2) y
C86 O86 C87 C88 12.8(4) y
C86 O86 C87 C92 -169.8(2) y
O86 C87 C88 C89 176.7(3) y
C92 C87 C88 C89 -0.6(4) y
C87 C88 C89 C90 1.5(4) y
C88 C89 C90 C91 -0.8(4) y
C88 C89 C90 C93 178.8(3) y
C89 C90 C91 C92 -0.8(4) y
C93 C90 C91 C92 179.6(3) y
C90 C91 C92 C87 1.7(4) y
O86 C87 C92 C91 -178.5(2) y
C88 C87 C92 C91 -0.9(4) y
C89 C90 C93 C94 56.4(4) y
C91 C90 C93 C94 -124.0(3) y
C89 C90 C93 C98 -120.9(3) y
C91 C90 C93 C98 58.6(4) y
C98 C93 C94 C95 -1.2(5) y
C90 C93 C94 C95 -178.7(3) y
C93 C94 C95 C96 1.3(5) y
C94 C95 C96 C97 -1.0(5) y
C94 C95 C96 C99 176.3(3) y
C95 C96 C97 C98 0.5(5) y
C99 C96 C97 C98 -176.7(3) y
C96 C97 C98 C93 -0.4(6) y
C94 C93 C98 C97 0.8(5) y
C90 C93 C98 C97 178.2(3) y
C116 C70 C101 O101 70.6(3) y
C71 C70 C101 O101 -48.5(3) y
C86 C70 C101 O101 -166.7(2) y
C70 C101 O101 C102 175.5(2) y
C101 O101 C102 C107 -2.3(4) y
C101 O101 C102 C103 177.3(2) y
C107 C102 C103 C104 0.7(4) y
O101 C102 C103 C104 -178.9(2) y
C102 C103 C104 C105 -0.1(5) y
C103 C104 C105 C106 0.2(4) y
C103 C104 C105 C108 178.3(3) y
C104 C105 C106 C107 -0.9(4) y
C108 C105 C106 C107 -179.1(3) y
O101 C102 C107 C106 178.2(2) y
C103 C102 C107 C106 -1.4(4) y
C105 C106 C107 C102 1.6(4) y
C104 C105 C108 C113 -143.3(3) y
C106 C105 C108 C113 34.7(4) y
C104 C105 C108 C109 34.4(4) y
C106 C105 C108 C109 -147.5(3) y
C113 C108 C109 C110 2.1(5) y
C105 C108 C109 C110 -175.8(3) y
C108 C109 C110 C111 0.4(6) y
C109 C110 C111 C112 -2.2(6) y
C109 C110 C111 C114 177.1(3) y
C110 C111 C112 C113 1.5(5) y
C114 C111 C112 C113 -177.8(3) y
C109 C108 C113 C112 -2.7(4) y
C105 C108 C113 C112 175.1(3) y
C111 C112 C113 C108 1.0(5) y
C101 C70 C116 O116 71.7(3) y
C71 C70 C116 O116 -167.3(2) y
C86 C70 C116 O116 -47.6(3) y
C70 C116 O116 C117 -178.9(2) y
C116 O116 C117 C122 6.3(4) y
C116 O116 C117 C118 -174.2(3) y
C122 C117 C118 C119 0.9(5) y
O116 C117 C118 C119 -178.6(3) y
C117 C118 C119 C120 0.3(5) y
C118 C119 C120 C121 -1.1(5) y
C118 C119 C120 C123 179.2(3) y
C119 C120 C121 C122 0.6(5) y
C123 C120 C121 C122 -179.6(3) y
C118 C117 C122 C121 -1.3(4) y
O116 C117 C122 C121 178.2(3) y
C120 C121 C122 C117 0.5(5) y
C119 C120 C123 C128 -152.7(3) y
C121 C120 C123 C128 27.6(5) y
C119 C120 C123 C124 26.1(5) y
C121 C120 C123 C124 -153.7(4) y
C128 C123 C124 C125 1.7(7) y
C120 C123 C124 C125 -177.1(4) y
C123 C124 C125 C126 1.0(8) y
C124 C125 C126 C127 -2.8(8) y
C124 C125 C126 C129 176.5(5) y
C125 C126 C127 C128 1.9(6) y
C129 C126 C127 C128 -177.5(3) y
C124 C123 C128 C127 -2.5(5) y
C120 C123 C128 C127 176.2(3) y
C126 C127 C128 C123 0.8(5) y
