#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:29:29 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158000.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_7158000
loop_
_publ_author_name
'Kong, Xiang-Kai'
'Xiong, Zhi-Min'
'Zhi, Xiang'
'Meng, Xue-Ling'
'Zhao, Jing-Feng'
'Chen, Wen'
'Zhang, Hongbin'
_publ_section_title
;
 Lewis acid mediated cyclization: synthesis of 2 spirocyclohexylindolines.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4043
_journal_page_last               4047
_journal_paper_doi               10.1039/d1ob00293g
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H37 N O6'
_chemical_formula_sum            'C26 H37 N O6'
_chemical_formula_weight         459.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26s4hn
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5703(2)
_cell_length_b                   18.2177(4)
_cell_length_c                   13.5717(3)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.4684
_cell_measurement_theta_min      4.8744
_cell_volume                     2586.79(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49073
_diffrn_reflns_theta_full        72.49
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         4.09
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.341
_refine_ls_abs_structure_details
;

Flack x determined using 4765 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10163
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0282
_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)+(0.0411P)²+0.5100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                10067
_reflns_number_total             10163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00293g2.cif
_cod_data_source_block           zhb_kxk3
_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.

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

 Adding full bibliography for 7157995--7158001.cif.
;
_cod_database_code               7158000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.21083(12) 0.43312(7) 0.09234(9) 0.0198(3) Uani d . . . 1 . .
O O2 0.46686(13) 0.32860(7) 0.15655(10) 0.0248(3) Uani d . . . 1 . .
O O3 0.29771(13) 0.59914(7) 0.10926(9) 0.0226(3) Uani d . . . 1 . .
O O4 0.29134(13) 0.59740(7) 0.27498(10) 0.0233(3) Uani d . . . 1 . .
O O5 0.60597(14) 0.33039(8) 0.29845(11) 0.0274(3) Uani d . . . 1 . .
O O6 0.38664(12) 0.46254(7) 0.02322(9) 0.0216(3) Uani d . . . 1 . .
O O7 0.90436(12) 0.46333(7) 0.63326(9) 0.0182(2) Uani d . . . 1 . .
O O8 0.94323(11) 0.57933(7) 0.45073(9) 0.0197(3) Uani d . . . 1 . .
O O9 0.72821(11) 0.48705(7) 0.52327(9) 0.0174(2) Uani d . . . 1 . .
O O10 0.78668(14) 0.59447(8) 0.82034(10) 0.0289(3) Uani d . . . 1 . .
O O11 0.66221(12) 0.51219(7) 0.72700(9) 0.0189(3) Uani d . . . 1 . .
O O12 0.95562(13) 0.70234(7) 0.44969(10) 0.0246(3) Uani d . . . 1 . .
N N1 0.54495(14) 0.50164(8) 0.33095(11) 0.0168(3) Uani d . . . 1 . .
H H2A 0.607179 0.524427 0.368962 0.02 Uiso calc U . R 1 . .
N N2 0.78831(13) 0.70685(8) 0.64057(11) 0.0165(3) Uani d . . . 1 . .
H H1A 0.747681 0.747604 0.651245 0.02 Uiso calc U . R 1 . .
C C1 0.1067(2) 0.47172(12) -0.07195(16) 0.0352(5) Uani d . . . 1 . .
H H1 0.069407 0.51197 -0.037743 0.053 Uiso calc U . R 1 . .
H H3 0.046405 0.456507 -0.130002 0.053 Uiso calc U . R 1 . .
H H4 0.18643 0.488307 -0.093728 0.053 Uiso calc U . R 1 . .
C C2 0.13426(18) 0.40714(11) -0.00115(14) 0.0232(4) Uani d . . . 1 . .
C C3 0.32920(16) 0.45969(9) 0.09318(13) 0.0170(3) Uani d . . . 1 . .
C C4 0.37706(16) 0.49123(9) 0.19684(13) 0.0163(3) Uani d . . . 1 . .
C C5 0.52823(16) 0.49888(10) 0.22125(12) 0.0165(3) Uani d . . . 1 . .
C C6 0.60226(16) 0.43209(10) 0.18408(13) 0.0191(3) Uani d . . . 1 . .
H H26 0.584962 0.431311 0.109704 0.023 Uiso calc U . R 1 . .
C C7 0.56067(17) 0.35905(10) 0.22169(14) 0.0204(4) Uani d . . . 1 . .
C C8 0.4182(2) 0.25977(12) 0.18844(18) 0.0364(5) Uani d . . . 1 . .
H H25 0.489861 0.226987 0.211544 0.055 Uiso calc U . R 1 . .
H H24 0.363413 0.236902 0.132512 0.055 Uiso calc U . R 1 . .
H H2 0.368495 0.268739 0.242906 0.055 Uiso calc U . R 1 . .
C C9 0.31613(16) 0.56940(10) 0.20002(13) 0.0176(3) Uani d . . . 1 . .
C C10 0.2448(2) 0.67483(11) 0.09377(15) 0.0297(4) Uani d . . . 1 . .
C C11 0.1109(2) 0.67678(14) 0.1223(2) 0.0412(5) Uani d . . . 1 . .
H H6 0.061169 0.635389 0.091103 0.062 Uiso calc U . R 1 . .
H H5 0.069057 0.722944 0.099359 0.062 Uiso calc U . R 1 . .
H H7 0.116055 0.673258 0.194816 0.062 Uiso calc U . R 1 . .
C C12 0.2411(3) 0.68458(14) -0.01743(18) 0.0482(7) Uani d . . . 1 . .
H H8 0.327414 0.678459 -0.034765 0.072 Uiso calc U . R 1 . .
H H10 0.209545 0.733832 -0.036753 0.072 Uiso calc U . R 1 . .
H H9 0.18412 0.647765 -0.052729 0.072 Uiso calc U . R 1 . .
C C13 0.3345(3) 0.72932(12) 0.15218(19) 0.0376(5) Uani d . . . 1 . .
H H13 0.336859 0.720307 0.223605 0.056 Uiso calc U . R 1 . .
H H11 0.304052 0.779351 0.1364 0.056 Uiso calc U . R 1 . .
H H12 0.420543 0.723536 0.134282 0.056 Uiso calc U . R 1 . .
C C14 0.74728(17) 0.44134(11) 0.21494(15) 0.0247(4) Uani d . . . 1 . .
H H23 0.766718 0.441959 0.288486 0.03 Uiso calc U . R 1 . .
H H14 0.792346 0.398971 0.190303 0.03 Uiso calc U . R 1 . .
C C15 0.79576(18) 0.51217(12) 0.17333(15) 0.0262(4) Uani d . . . 1 . .
H H22 0.784769 0.509249 0.099769 0.031 Uiso calc U . R 1 . .
H H21 0.888148 0.517676 0.197516 0.031 Uiso calc U . R 1 . .
C C16 0.72434(18) 0.57920(11) 0.20448(14) 0.0237(4) Uani d . . . 1 . .
H H20 0.744694 0.584394 0.278388 0.028 Uiso calc U . R 1 . .
C C17 0.7659(2) 0.64981(13) 0.15698(17) 0.0327(5) Uani d . . . 1 . .
H H15 0.856175 0.659457 0.181249 0.049 Uiso calc U . R 1 . .
H H16 0.713891 0.690931 0.174856 0.049 Uiso calc U . R 1 . .
H H17 0.754241 0.644227 0.084431 0.049 Uiso calc U . R 1 . .
C C18 0.57975(17) 0.56898(10) 0.17833(13) 0.0194(3) Uani d . . . 1 . .
H H19 0.557588 0.568005 0.104969 0.023 Uiso calc U . R 1 . .
H H18 0.536359 0.6119 0.203235 0.023 Uiso calc U . R 1 . .
C C19 0.44635(16) 0.46235(9) 0.36481(13) 0.0157(3) Uani d . . . 1 . .
C C20 0.44104(16) 0.43858(10) 0.46152(13) 0.0181(3) Uani d . . . 1 . .
H H28 0.510474 0.446561 0.513044 0.022 Uiso calc U . R 1 . .
C C21 0.33102(17) 0.40282(9) 0.48032(13) 0.0179(3) Uani d . . . 1 . .
H H29 0.325127 0.385991 0.54576 0.021 Uiso calc U . R 1 . .
C C22 0.22893(16) 0.39116(9) 0.40471(14) 0.0184(3) Uani d . . . 1 . .
H H31 0.154569 0.366519 0.419237 0.022 Uiso calc U . R 1 . .
C C23 0.23506(16) 0.41539(9) 0.30785(13) 0.0174(3) Uani d . . . 1 . .
H H30 0.165366 0.407791 0.256422 0.021 Uiso calc U . R 1 . .
C C24 0.34474(16) 0.45070(9) 0.28835(12) 0.0158(3) Uani d . . . 1 . .
C C25 0.0125(2) 0.38067(13) 0.03528(17) 0.0331(5) Uani d . . . 1 . .
H H35 0.032646 0.339565 0.081439 0.05 Uiso calc U . R 1 . .
H H34 -0.048732 0.364509 -0.021653 0.05 Uiso calc U . R 1 . .
H H33 -0.024785 0.420878 0.069538 0.05 Uiso calc U . R 1 . .
C C26 0.2009(2) 0.34411(12) -0.04586(17) 0.0308(4) Uani d . . . 1 . .
H H37 0.278491 0.362281 -0.069563 0.046 Uiso calc U . R 1 . .
H H38 0.143447 0.323074 -0.101769 0.046 Uiso calc U . R 1 . .
H H36 0.223876 0.306289 0.004892 0.046 Uiso calc U . R 1 . .
C C27 0.90296(18) 0.37379(10) 0.49242(14) 0.0219(4) Uani d . . . 1 . .
H H52 0.812087 0.376719 0.465272 0.033 Uiso calc U . R 1 . .
H H51 0.936217 0.325398 0.477724 0.033 Uiso calc U . R 1 . .
H H39 0.950136 0.41193 0.462025 0.033 Uiso calc U . R 1 . .
C C28 0.91915(18) 0.38512(10) 0.60449(14) 0.0205(4) Uani d . . . 1 . .
C C29 0.80856(15) 0.50518(9) 0.59052(12) 0.0149(3) Uani d . . . 1 . .
C C30 0.81136(15) 0.57888(9) 0.64545(12) 0.0151(3) Uani d . . . 1 . .
C C31 0.73243(16) 0.64245(9) 0.58462(12) 0.0148(3) Uani d . . . 1 . .
C C32 0.75563(16) 0.64504(10) 0.47295(12) 0.0163(3) Uani d . . . 1 . .
H H75 0.717268 0.599625 0.439749 0.02 Uiso calc U . R 1 . .
C C33 0.89491(16) 0.64722(10) 0.45807(12) 0.0168(3) Uani d . . . 1 . .
C C34 1.07769(18) 0.57720(12) 0.44065(17) 0.0291(4) Uani d . . . 1 . .
H H40 1.091318 0.6023 0.379166 0.044 Uiso calc U . R 1 . .
H H41 1.105631 0.526024 0.438196 0.044 Uiso calc U . R 1 . .
H H76 1.127159 0.601844 0.497776 0.044 Uiso calc U . R 1 . .
C C35 0.93978(16) 0.61651(9) 0.67533(12) 0.0159(3) Uani d . . . 1 . .
C C36 1.06140(16) 0.58963(10) 0.70555(13) 0.0195(3) Uani d . . . 1 . .
H H47 1.076974 0.53826 0.708287 0.023 Uiso calc U . R 1 . .
C C37 1.16102(17) 0.63941(11) 0.73199(14) 0.0231(4) Uani d . . . 1 . .
H H42 1.245488 0.621795 0.751399 0.028 Uiso calc U . R 1 . .
C C38 1.13746(18) 0.71459(11) 0.73012(14) 0.0233(4) Uani d . . . 1 . .
H H43 1.206242 0.747745 0.748107 0.028 Uiso calc U . R 1 . .
C C39 1.01503(18) 0.74182(10) 0.70238(13) 0.0195(3) Uani d . . . 1 . .
H H44 0.998578 0.793072 0.70296 0.023 Uiso calc U . R 1 . .
C C40 0.91690(16) 0.69191(10) 0.67367(12) 0.0166(3) Uani d . . . 1 . .
C C41 1.0572(2) 0.36967(12) 0.64954(17) 0.0339(5) Uani d . . . 1 . .
H H50 1.114489 0.40274 0.619885 0.051 Uiso calc U . R 1 . .
H H49 1.078683 0.318659 0.636013 0.051 Uiso calc U . R 1 . .
H H48 1.067245 0.377683 0.721632 0.051 Uiso calc U . R 1 . .
C C42 0.8248(2) 0.34041(11) 0.65272(17) 0.0340(5) Uani d . . . 1 . .
H H53 0.836994 0.350011 0.724499 0.051 Uiso calc U . R 1 . .
H H55 0.838334 0.288112 0.640985 0.051 Uiso calc U . R 1 . .
H H54 0.737575 0.354064 0.62402 0.051 Uiso calc U . R 1 . .
C C43 0.75307(16) 0.56375(9) 0.74292(13) 0.0173(3) Uani d . . . 1 . .
C C44 0.58983(18) 0.48902(11) 0.80785(14) 0.0228(4) Uani d . . . 1 . .
C C45 0.5219(2) 0.55453(13) 0.84640(18) 0.0357(5) Uani d . . . 1 . .
H H58 0.585412 0.588543 0.880529 0.054 Uiso calc U . R 1 . .
H H56 0.46556 0.537473 0.893078 0.054 Uiso calc U . R 1 . .
H H57 0.471113 0.579706 0.790388 0.054 Uiso calc U . R 1 . .
C C46 0.4951(2) 0.43459(15) 0.75555(17) 0.0409(6) Uani d . . . 1 . .
H H61 0.439025 0.459537 0.702162 0.061 Uiso calc U . R 1 . .
H H60 0.44361 0.413969 0.803421 0.061 Uiso calc U . R 1 . .
H H59 0.54129 0.395008 0.727161 0.061 Uiso calc U . R 1 . .
C C47 0.6806(2) 0.45209(12) 0.88941(15) 0.0289(4) Uani d . . . 1 . .
H H63 0.725619 0.412115 0.860808 0.043 Uiso calc U . R 1 . .
H H62 0.632013 0.432192 0.939701 0.043 Uiso calc U . R 1 . .
H H64 0.742746 0.488062 0.920477 0.043 Uiso calc U . R 1 . .
C C48 0.58774(16) 0.63880(10) 0.58550(13) 0.0174(3) Uani d . . . 1 . .
H H73 0.571007 0.638299 0.655438 0.021 Uiso calc U . R 1 . .
H H74 0.554942 0.592173 0.554211 0.021 Uiso calc U . R 1 . .
C C49 0.51407(16) 0.70287(10) 0.53085(14) 0.0200(3) Uani d . . . 1 . .
H H72 0.542213 0.749537 0.566145 0.024 Uiso calc U . R 1 . .
C C50 0.54273(17) 0.70782(10) 0.42400(14) 0.0220(4) Uani d . . . 1 . .
H H66 0.506048 0.664511 0.386141 0.026 Uiso calc U . R 1 . .
H H65 0.501382 0.752236 0.392008 0.026 Uiso calc U . R 1 . .
C C51 0.68608(17) 0.71115(10) 0.41983(13) 0.0197(3) Uani d . . . 1 . .
H H67 0.721374 0.757058 0.451723 0.024 Uiso calc U . R 1 . .
H H68 0.700984 0.711856 0.349451 0.024 Uiso calc U . R 1 . .
C C52 0.37123(18) 0.69285(12) 0.53323(16) 0.0295(4) Uani d . . . 1 . .
H H69 0.324706 0.735276 0.501899 0.044 Uiso calc U . R 1 . .
H H71 0.355477 0.688714 0.602449 0.044 Uiso calc U . R 1 . .
H H70 0.341761 0.64813 0.496884 0.044 Uiso calc U . R 1 . .
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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 121.20(14) ?
C7 O2 C8 . . 114.83(15) ?
C9 O3 C10 . . 120.52(14) ?
C29 O7 C28 . . 122.28(13) ?
C33 O8 C34 . . 114.78(14) ?
C43 O11 C44 . . 120.88(14) ?
C19 N1 C5 . . 109.11(13) ?
C19 N1 H2A . . 125.4 ?
C5 N1 H2A . . 125.4 ?
C40 N2 C31 . . 108.11(14) ?
C40 N2 H1A . . 125.9 ?
C31 N2 H1A . . 125.9 ?
C2 C1 H1 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
C2 C1 H4 . . 109.5 ?
H1 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
O1 C2 C26 . . 110.83(15) ?
O1 C2 C1 . . 109.04(15) ?
C26 C2 C1 . . 113.00(18) ?
O1 C2 C25 . . 101.95(15) ?
C26 C2 C25 . . 110.63(17) ?
C1 C2 C25 . . 110.84(18) ?
O6 C3 O1 . . 125.90(16) ?
O6 C3 C4 . . 124.82(16) ?
O1 C3 C4 . . 109.15(14) ?
C24 C4 C3 . . 118.80(14) ?
C24 C4 C9 . . 106.09(13) ?
C3 C4 C9 . . 106.39(14) ?
C24 C4 C5 . . 101.99(13) ?
C3 C4 C5 . . 114.41(14) ?
C9 C4 C5 . . 108.62(14) ?
N1 C5 C18 . . 110.90(14) ?
N1 C5 C6 . . 110.95(14) ?
C18 C5 C6 . . 107.64(13) ?
N1 C5 C4 . . 100.70(13) ?
C18 C5 C4 . . 113.19(14) ?
C6 C5 C4 . . 113.41(14) ?
C7 C6 C14 . . 109.30(15) ?
C7 C6 C5 . . 113.06(14) ?
C14 C6 C5 . . 110.52(14) ?
C7 C6 H26 . . 107.9 ?
C14 C6 H26 . . 107.9 ?
C5 C6 H26 . . 107.9 ?
O5 C7 O2 . . 123.63(17) ?
O5 C7 C6 . . 125.12(17) ?
O2 C7 C6 . . 111.23(15) ?
O2 C8 H25 . . 109.5 ?
O2 C8 H24 . . 109.5 ?
H25 C8 H24 . . 109.5 ?
O2 C8 H2 . . 109.5 ?
H25 C8 H2 . . 109.5 ?
H24 C8 H2 . . 109.5 ?
O4 C9 O3 . . 126.12(16) ?
O4 C9 C4 . . 123.38(16) ?
O3 C9 C4 . . 110.50(14) ?
O3 C10 C12 . . 101.81(16) ?
O3 C10 C13 . . 109.74(17) ?
C12 C10 C13 . . 111.7(2) ?
O3 C10 C11 . . 109.25(17) ?
C12 C10 C11 . . 111.0(2) ?
C13 C10 C11 . . 112.78(19) ?
C10 C11 H6 . . 109.5 ?
C10 C11 H5 . . 109.5 ?
H6 C11 H5 . . 109.5 ?
C10 C11 H7 . . 109.5 ?
H6 C11 H7 . . 109.5 ?
H5 C11 H7 . . 109.5 ?
C10 C12 H8 . . 109.5 ?
C10 C12 H10 . . 109.5 ?
H8 C12 H10 . . 109.5 ?
C10 C12 H9 . . 109.5 ?
H8 C12 H9 . . 109.5 ?
H10 C12 H9 . . 109.5 ?
C10 C13 H13 . . 109.5 ?
C10 C13 H11 . . 109.5 ?
H13 C13 H11 . . 109.5 ?
C10 C13 H12 . . 109.5 ?
H13 C13 H12 . . 109.5 ?
H11 C13 H12 . . 109.5 ?
C15 C14 C6 . . 111.45(16) ?
C15 C14 H23 . . 109.3 ?
C6 C14 H23 . . 109.3 ?
C15 C14 H14 . . 109.3 ?
C6 C14 H14 . . 109.3 ?
H23 C14 H14 . . 108.0 ?
C14 C15 C16 . . 111.62(15) ?
C14 C15 H22 . . 109.3 ?
C16 C15 H22 . . 109.3 ?
C14 C15 H21 . . 109.3 ?
C16 C15 H21 . . 109.3 ?
H22 C15 H21 . . 108.0 ?
C15 C16 C18 . . 110.82(15) ?
C15 C16 C17 . . 111.88(16) ?
C18 C16 C17 . . 109.97(17) ?
C15 C16 H20 . . 108.0 ?
C18 C16 H20 . . 108.0 ?
C17 C16 H20 . . 108.0 ?
C16 C17 H15 . . 109.5 ?
C16 C17 H16 . . 109.5 ?
H15 C17 H16 . . 109.5 ?
C16 C17 H17 . . 109.5 ?
H15 C17 H17 . . 109.5 ?
H16 C17 H17 . . 109.5 ?
C16 C18 C5 . . 114.19(15) ?
C16 C18 H19 . . 108.7 ?
C5 C18 H19 . . 108.7 ?
C16 C18 H18 . . 108.7 ?
C5 C18 H18 . . 108.7 ?
H19 C18 H18 . . 107.6 ?
C20 C19 N1 . . 127.09(15) ?
C20 C19 C24 . . 121.52(15) ?
N1 C19 C24 . . 111.35(15) ?
C21 C20 C19 . . 117.85(16) ?
C21 C20 H28 . . 121.1 ?
C19 C20 H28 . . 121.1 ?
C20 C21 C22 . . 121.11(16) ?
C20 C21 H29 . . 119.4 ?
C22 C21 H29 . . 119.4 ?
C21 C22 C23 . . 120.62(16) ?
C21 C22 H31 . . 119.7 ?
C23 C22 H31 . . 119.7 ?
C24 C23 C22 . . 118.64(16) ?
C24 C23 H30 . . 120.7 ?
C22 C23 H30 . . 120.7 ?
C23 C24 C19 . . 120.27(15) ?
C23 C24 C4 . . 132.20(15) ?
C19 C24 C4 . . 107.05(14) ?
C2 C25 H35 . . 109.5 ?
C2 C25 H34 . . 109.5 ?
H35 C25 H34 . . 109.5 ?
C2 C25 H33 . . 109.5 ?
H35 C25 H33 . . 109.5 ?
H34 C25 H33 . . 109.5 ?
C2 C26 H37 . . 109.5 ?
C2 C26 H38 . . 109.5 ?
H37 C26 H38 . . 109.5 ?
C2 C26 H36 . . 109.5 ?
H37 C26 H36 . . 109.5 ?
H38 C26 H36 . . 109.5 ?
C28 C27 H52 . . 109.5 ?
C28 C27 H51 . . 109.5 ?
H52 C27 H51 . . 109.5 ?
C28 C27 H39 . . 109.5 ?
H52 C27 H39 . . 109.5 ?
H51 C27 H39 . . 109.5 ?
O7 C28 C42 . . 107.57(15) ?
O7 C28 C27 . . 112.99(14) ?
C42 C28 C27 . . 111.95(16) ?
O7 C28 C41 . . 101.61(14) ?
C42 C28 C41 . . 112.38(18) ?
C27 C28 C41 . . 109.91(16) ?
O9 C29 O7 . . 125.79(15) ?
O9 C29 C30 . . 124.92(15) ?
O7 C29 C30 . . 109.17(14) ?
C35 C30 C29 . . 118.56(14) ?
C35 C30 C43 . . 107.34(13) ?
C29 C30 C43 . . 105.94(13) ?
C35 C30 C31 . . 101.09(13) ?
C29 C30 C31 . . 114.41(14) ?
C43 C30 C31 . . 109.12(13) ?
N2 C31 C48 . . 110.94(13) ?
N2 C31 C32 . . 111.53(13) ?
C48 C31 C32 . . 107.59(13) ?
N2 C31 C30 . . 99.80(13) ?
C48 C31 C30 . . 114.53(13) ?
C32 C31 C30 . . 112.39(13) ?
C33 C32 C51 . . 109.03(14) ?
C33 C32 C31 . . 114.70(14) ?
C51 C32 C31 . . 110.28(14) ?
C33 C32 H75 . . 107.5 ?
C51 C32 H75 . . 107.5 ?
C31 C32 H75 . . 107.5 ?
O12 C33 O8 . . 123.03(16) ?
O12 C33 C32 . . 125.09(16) ?
O8 C33 C32 . . 111.82(14) ?
O8 C34 H40 . . 109.5 ?
O8 C34 H41 . . 109.5 ?
H40 C34 H41 . . 109.5 ?
O8 C34 H76 . . 109.5 ?
H40 C34 H76 . . 109.5 ?
H41 C34 H76 . . 109.5 ?
C36 C35 C40 . . 120.38(16) ?
C36 C35 C30 . . 132.49(16) ?
C40 C35 C30 . . 107.05(15) ?
C35 C36 C37 . . 118.77(17) ?
C35 C36 H47 . . 120.6 ?
C37 C36 H47 . . 120.6 ?
C38 C37 C36 . . 120.51(17) ?
C38 C37 H42 . . 119.7 ?
C36 C37 H42 . . 119.7 ?
C39 C38 C37 . . 120.97(17) ?
C39 C38 H43 . . 119.5 ?
C37 C38 H43 . . 119.5 ?
C38 C39 C40 . . 118.13(17) ?
C38 C39 H44 . . 120.9 ?
C40 C39 H44 . . 120.9 ?
C39 C40 C35 . . 121.20(16) ?
C39 C40 N2 . . 127.95(16) ?
C35 C40 N2 . . 110.85(15) ?
C28 C41 H50 . . 109.5 ?
C28 C41 H49 . . 109.5 ?
H50 C41 H49 . . 109.5 ?
C28 C41 H48 . . 109.5 ?
H50 C41 H48 . . 109.5 ?
H49 C41 H48 . . 109.5 ?
C28 C42 H53 . . 109.5 ?
C28 C42 H55 . . 109.5 ?
H53 C42 H55 . . 109.5 ?
C28 C42 H54 . . 109.5 ?
H53 C42 H54 . . 109.5 ?
H55 C42 H54 . . 109.5 ?
O10 C43 O11 . . 125.82(16) ?
O10 C43 C30 . . 123.83(16) ?
O11 C43 C30 . . 110.34(14) ?
O11 C44 C46 . . 102.47(15) ?
O11 C44 C47 . . 109.08(15) ?
C46 C44 C47 . . 111.08(18) ?
O11 C44 C45 . . 110.40(15) ?
C46 C44 C45 . . 111.22(19) ?
C47 C44 C45 . . 112.16(17) ?
C44 C45 H58 . . 109.5 ?
C44 C45 H56 . . 109.5 ?
H58 C45 H56 . . 109.5 ?
C44 C45 H57 . . 109.5 ?
H58 C45 H57 . . 109.5 ?
H56 C45 H57 . . 109.5 ?
C44 C46 H61 . . 109.5 ?
C44 C46 H60 . . 109.5 ?
H61 C46 H60 . . 109.5 ?
C44 C46 H59 . . 109.5 ?
H61 C46 H59 . . 109.5 ?
H60 C46 H59 . . 109.5 ?
C44 C47 H63 . . 109.5 ?
C44 C47 H62 . . 109.5 ?
H63 C47 H62 . . 109.5 ?
C44 C47 H64 . . 109.5 ?
H63 C47 H64 . . 109.5 ?
H62 C47 H64 . . 109.5 ?
C31 C48 C49 . . 113.67(14) ?
C31 C48 H73 . . 108.8 ?
C49 C48 H73 . . 108.8 ?
C31 C48 H74 . . 108.8 ?
C49 C48 H74 . . 108.8 ?
H73 C48 H74 . . 107.7 ?
C50 C49 C52 . . 111.00(15) ?
C50 C49 C48 . . 110.40(14) ?
C52 C49 C48 . . 109.53(15) ?
C50 C49 H72 . . 108.6 ?
C52 C49 H72 . . 108.6 ?
C48 C49 H72 . . 108.6 ?
C51 C50 C49 . . 111.74(14) ?
C51 C50 H66 . . 109.3 ?
C49 C50 H66 . . 109.3 ?
C51 C50 H65 . . 109.3 ?
C49 C50 H65 . . 109.3 ?
H66 C50 H65 . . 107.9 ?
C50 C51 C32 . . 111.28(15) ?
C50 C51 H67 . . 109.4 ?
C32 C51 H67 . . 109.4 ?
C50 C51 H68 . . 109.4 ?
C32 C51 H68 . . 109.4 ?
H67 C51 H68 . . 108.0 ?
C49 C52 H69 . . 109.5 ?
C49 C52 H71 . . 109.5 ?
H69 C52 H71 . . 109.5 ?
C49 C52 H70 . . 109.5 ?
H69 C52 H70 . . 109.5 ?
H71 C52 H70 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.340(2) ?
O1 C2 . 1.482(2) ?
O2 C7 . 1.350(2) ?
O2 C8 . 1.445(2) ?
O3 C9 . 1.334(2) ?
O3 C10 . 1.492(2) ?
O4 C9 . 1.200(2) ?
O5 C7 . 1.202(2) ?
O6 C3 . 1.199(2) ?
O7 C29 . 1.333(2) ?
O7 C28 . 1.491(2) ?
O8 C33 . 1.347(2) ?
O8 C34 . 1.448(2) ?
O9 C29 . 1.201(2) ?
O10 C43 . 1.199(2) ?
O11 C43 . 1.339(2) ?
O11 C44 . 1.485(2) ?
O12 C33 . 1.206(2) ?
N1 C19 . 1.395(2) ?
N1 C5 . 1.475(2) ?
N1 H2A . 0.88 ?
N2 C40 . 1.396(2) ?
N2 C31 . 1.475(2) ?
N2 H1A . 0.88 ?
C1 C2 . 1.521(3) ?
C1 H1 . 0.98 ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C2 C26 . 1.518(3) ?
C2 C25 . 1.521(3) ?
C3 C4 . 1.537(2) ?
C4 C24 . 1.525(2) ?
C4 C9 . 1.566(2) ?
C4 C5 . 1.591(2) ?
C5 C18 . 1.535(2) ?
C5 C6 . 1.568(2) ?
C6 C7 . 1.513(2) ?
C6 C14 . 1.540(2) ?
C6 H26 . 1.0 ?
C8 H25 . 0.98 ?
C8 H24 . 0.98 ?
C8 H2 . 0.98 ?
C10 C12 . 1.515(3) ?
C10 C13 . 1.516(3) ?
C10 C11 . 1.520(3) ?
C11 H6 . 0.98 ?
C11 H5 . 0.98 ?
C11 H7 . 0.98 ?
C12 H8 . 0.98 ?
C12 H10 . 0.98 ?
C12 H9 . 0.98 ?
C13 H13 . 0.98 ?
C13 H11 . 0.98 ?
C13 H12 . 0.98 ?
C14 C15 . 1.526(3) ?
C14 H23 . 0.99 ?
C14 H14 . 0.99 ?
C15 C16 . 1.527(3) ?
C15 H22 . 0.99 ?
C15 H21 . 0.99 ?
C16 C18 . 1.530(2) ?
C16 C17 . 1.531(3) ?
C16 H20 . 1.0 ?
C17 H15 . 0.98 ?
C17 H16 . 0.98 ?
C17 H17 . 0.98 ?
C18 H19 . 0.99 ?
C18 H18 . 0.99 ?
C19 C20 . 1.391(2) ?
C19 C24 . 1.399(2) ?
C20 C21 . 1.388(2) ?
C20 H28 . 0.95 ?
C21 C22 . 1.395(3) ?
C21 H29 . 0.95 ?
C22 C23 . 1.397(3) ?
C22 H31 . 0.95 ?
C23 C24 . 1.384(2) ?
C23 H30 . 0.95 ?
C25 H35 . 0.98 ?
C25 H34 . 0.98 ?
C25 H33 . 0.98 ?
C26 H37 . 0.98 ?
C26 H38 . 0.98 ?
C26 H36 . 0.98 ?
C27 C28 . 1.520(3) ?
C27 H52 . 0.98 ?
C27 H51 . 0.98 ?
C27 H39 . 0.98 ?
C28 C42 . 1.508(3) ?
C28 C41 . 1.526(3) ?
C29 C30 . 1.534(2) ?
C30 C35 . 1.523(2) ?
C30 C43 . 1.561(2) ?
C30 C31 . 1.588(2) ?
C31 C48 . 1.533(2) ?
C31 C32 . 1.570(2) ?
C32 C33 . 1.515(2) ?
C32 C51 . 1.536(2) ?
C32 H75 . 1.0 ?
C34 H40 . 0.98 ?
C34 H41 . 0.98 ?
C34 H76 . 0.98 ?
C35 C36 . 1.382(2) ?
C35 C40 . 1.394(2) ?
C36 C37 . 1.397(3) ?
C36 H47 . 0.95 ?
C37 C38 . 1.392(3) ?
C37 H42 . 0.95 ?
C38 C39 . 1.387(3) ?
C38 H43 . 0.95 ?
C39 C40 . 1.393(2) ?
C39 H44 . 0.95 ?
C41 H50 . 0.98 ?
C41 H49 . 0.98 ?
C41 H48 . 0.98 ?
C42 H53 . 0.98 ?
C42 H55 . 0.98 ?
C42 H54 . 0.98 ?
C44 C46 . 1.512(3) ?
C44 C47 . 1.515(3) ?
C44 C45 . 1.523(3) ?
C45 H58 . 0.98 ?
C45 H56 . 0.98 ?
C45 H57 . 0.98 ?
C46 H61 . 0.98 ?
C46 H60 . 0.98 ?
C46 H59 . 0.98 ?
C47 H63 . 0.98 ?
C47 H62 . 0.98 ?
C47 H64 . 0.98 ?
C48 C49 . 1.534(2) ?
C48 H73 . 0.99 ?
C48 H74 . 0.99 ?
C49 C50 . 1.526(3) ?
C49 C52 . 1.526(2) ?
C49 H72 . 1.0 ?
C50 C51 . 1.526(2) ?
C50 H66 . 0.99 ?
C50 H65 . 0.99 ?
C51 H67 . 0.99 ?
C51 H68 . 0.99 ?
C52 H69 . 0.98 ?
C52 H71 . 0.98 ?
C52 H70 . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H2A O9 . 0.88 2.39 3.0323(19) 129.9 ?
C1 H4 O6 . 0.98 2.50 3.060(3) 115.9 ?
C6 H26 O6 . 1.00 2.32 2.975(2) 121.9 ?
C8 H2 N2 2_646 0.98 2.70 3.539(3) 144.5 ?
C11 H7 O4 . 0.98 2.44 2.983(3) 114.5 ?
C13 H13 O4 . 0.98 2.41 2.996(3) 117.6 ?
C20 H28 O9 . 0.95 2.40 3.158(2) 136.3 ?
C26 H37 O6 . 0.98 2.41 2.977(2) 116.2 ?
C27 H51 O12 2_746 0.98 2.64 3.503(2) 146.7 ?
C32 H75 O9 . 1.00 2.34 2.982(2) 121.2 ?
C41 H49 O12 2_746 0.98 2.42 3.327(3) 153.9 ?
C45 H58 O10 . 0.98 2.39 2.961(3) 116.8 ?
C45 H56 O6 1_556 0.98 2.47 3.404(2) 159.4 ?
C47 H64 O10 . 0.98 2.45 3.027(3) 117.3 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C26 . . . . 60.5(2) ?
C3 O1 C2 C1 . . . . -64.5(2) ?
C3 O1 C2 C25 . . . . 178.28(16) ?
C2 O1 C3 O6 . . . . -3.4(3) ?
C2 O1 C3 C4 . . . . 172.68(14) ?
O6 C3 C4 C24 . . . . -144.89(17) ?
O1 C3 C4 C24 . . . . 39.0(2) ?
O6 C3 C4 C9 . . . . 95.68(19) ?
O1 C3 C4 C9 . . . . -80.41(16) ?
O6 C3 C4 C5 . . . . -24.2(2) ?
O1 C3 C4 C5 . . . . 159.66(14) ?
C19 N1 C5 C18 . . . . 149.04(14) ?
C19 N1 C5 C6 . . . . -91.38(16) ?
C19 N1 C5 C4 . . . . 28.97(17) ?
C24 C4 C5 N1 . . . . -29.61(16) ?
C3 C4 C5 N1 . . . . -159.19(14) ?
C9 C4 C5 N1 . . . . 82.13(15) ?
C24 C4 C5 C18 . . . . -148.03(14) ?
C3 C4 C5 C18 . . . . 82.40(18) ?
C9 C4 C5 C18 . . . . -36.28(18) ?
C24 C4 C5 C6 . . . . 88.96(16) ?
C3 C4 C5 C6 . . . . -40.6(2) ?
C9 C4 C5 C6 . . . . -159.29(14) ?
N1 C5 C6 C7 . . . . 58.28(19) ?
C18 C5 C6 C7 . . . . 179.78(15) ?
C4 C5 C6 C7 . . . . -54.20(19) ?
N1 C5 C6 C14 . . . . -64.60(18) ?
C18 C5 C6 C14 . . . . 56.91(18) ?
C4 C5 C6 C14 . . . . -177.08(14) ?
C8 O2 C7 O5 . . . . 3.5(3) ?
C8 O2 C7 C6 . . . . -177.87(16) ?
C14 C6 C7 O5 . . . . 34.5(2) ?
C5 C6 C7 O5 . . . . -89.1(2) ?
C14 C6 C7 O2 . . . . -144.18(15) ?
C5 C6 C7 O2 . . . . 92.27(17) ?
C10 O3 C9 O4 . . . . 1.7(3) ?
C10 O3 C9 C4 . . . . -177.83(15) ?
C24 C4 C9 O4 . . . . 23.0(2) ?
C3 C4 C9 O4 . . . . 150.40(17) ?
C5 C4 C9 O4 . . . . -85.99(19) ?
C24 C4 C9 O3 . . . . -157.47(14) ?
C3 C4 C9 O3 . . . . -30.06(18) ?
C5 C4 C9 O3 . . . . 93.55(16) ?
C9 O3 C10 C12 . . . . 179.95(19) ?
C9 O3 C10 C13 . . . . 61.5(2) ?
C9 O3 C10 C11 . . . . -62.6(2) ?
C7 C6 C14 C15 . . . . 176.49(15) ?
C5 C6 C14 C15 . . . . -58.47(19) ?
C6 C14 C15 C16 . . . . 56.0(2) ?
C14 C15 C16 C18 . . . . -52.8(2) ?
C14 C15 C16 C17 . . . . -175.96(17) ?
C15 C16 C18 C5 . . . . 54.9(2) ?
C17 C16 C18 C5 . . . . 179.16(15) ?
N1 C5 C18 C16 . . . . 65.28(19) ?
C6 C5 C18 C16 . . . . -56.26(18) ?
C4 C5 C18 C16 . . . . 177.59(14) ?
C5 N1 C19 C20 . . . . 165.41(17) ?
C5 N1 C19 C24 . . . . -16.94(19) ?
N1 C19 C20 C21 . . . . 177.27(16) ?
C24 C19 C20 C21 . . . . -0.2(2) ?
C19 C20 C21 C22 . . . . -0.1(3) ?
C20 C21 C22 C23 . . . . -0.1(3) ?
C21 C22 C23 C24 . . . . 0.4(3) ?
C22 C23 C24 C19 . . . . -0.7(2) ?
C22 C23 C24 C4 . . . . -171.69(17) ?
C20 C19 C24 C23 . . . . 0.6(3) ?
N1 C19 C24 C23 . . . . -177.24(15) ?
C20 C19 C24 C4 . . . . 173.60(15) ?
N1 C19 C24 C4 . . . . -4.19(19) ?
C3 C4 C24 C23 . . . . -39.9(3) ?
C9 C4 C24 C23 . . . . 79.7(2) ?
C5 C4 C24 C23 . . . . -166.70(18) ?
C3 C4 C24 C19 . . . . 148.20(15) ?
C9 C4 C24 C19 . . . . -92.22(16) ?
C5 C4 C24 C19 . . . . 21.42(17) ?
C29 O7 C28 C42 . . . . -77.7(2) ?
C29 O7 C28 C27 . . . . 46.4(2) ?
C29 O7 C28 C41 . . . . 164.11(16) ?
C28 O7 C29 O9 . . . . -3.2(3) ?
C28 O7 C29 C30 . . . . 172.97(14) ?
O9 C29 C30 C35 . . . . -140.95(17) ?
O7 C29 C30 C35 . . . . 42.82(19) ?
O9 C29 C30 C43 . . . . 98.49(19) ?
O7 C29 C30 C43 . . . . -77.74(16) ?
O9 C29 C30 C31 . . . . -21.8(2) ?
O7 C29 C30 C31 . . . . 162.00(13) ?
C40 N2 C31 C48 . . . . 155.04(14) ?
C40 N2 C31 C32 . . . . -85.04(16) ?
C40 N2 C31 C30 . . . . 33.89(15) ?
C35 C30 C31 N2 . . . . -33.71(14) ?
C29 C30 C31 N2 . . . . -162.32(13) ?
C43 C30 C31 N2 . . . . 79.21(15) ?
C35 C30 C31 C48 . . . . -152.24(14) ?
C29 C30 C31 C48 . . . . 79.15(17) ?
C43 C30 C31 C48 . . . . -39.31(19) ?
C35 C30 C31 C32 . . . . 84.58(15) ?
C29 C30 C31 C32 . . . . -44.03(18) ?
C43 C30 C31 C32 . . . . -162.49(13) ?
N2 C31 C32 C33 . . . . 59.32(18) ?
C48 C31 C32 C33 . . . . -178.80(14) ?
C30 C31 C32 C33 . . . . -51.81(19) ?
N2 C31 C32 C51 . . . . -64.23(17) ?
C48 C31 C32 C51 . . . . 57.66(17) ?
C30 C31 C32 C51 . . . . -175.36(14) ?
C34 O8 C33 O12 . . . . 5.2(2) ?
C34 O8 C33 C32 . . . . -177.48(15) ?
C51 C32 C33 O12 . . . . 31.6(2) ?
C31 C32 C33 O12 . . . . -92.6(2) ?
C51 C32 C33 O8 . . . . -145.70(14) ?
C31 C32 C33 O8 . . . . 90.09(17) ?
C29 C30 C35 C36 . . . . -34.1(3) ?
C43 C30 C35 C36 . . . . 85.7(2) ?
C31 C30 C35 C36 . . . . -160.02(18) ?
C29 C30 C35 C40 . . . . 149.42(15) ?
C43 C30 C35 C40 . . . . -90.73(16) ?
C31 C30 C35 C40 . . . . 23.53(16) ?
C40 C35 C36 C37 . . . . -1.5(3) ?
C30 C35 C36 C37 . . . . -177.56(17) ?
C35 C36 C37 C38 . . . . 1.5(3) ?
C36 C37 C38 C39 . . . . 0.2(3) ?
C37 C38 C39 C40 . . . . -1.8(3) ?
C38 C39 C40 C35 . . . . 1.8(3) ?
C38 C39 C40 N2 . . . . -178.11(17) ?
C36 C35 C40 C39 . . . . -0.2(3) ?
C30 C35 C40 C39 . . . . 176.81(15) ?
C36 C35 C40 N2 . . . . 179.78(15) ?
C30 C35 C40 N2 . . . . -3.26(19) ?
C31 N2 C40 C39 . . . . 159.11(17) ?
C31 N2 C40 C35 . . . . -20.82(19) ?
C44 O11 C43 O10 . . . . 1.6(3) ?
C44 O11 C43 C30 . . . . -178.67(14) ?
C35 C30 C43 O10 . . . . 18.7(2) ?
C29 C30 C43 O10 . . . . 146.29(18) ?
C31 C30 C43 O10 . . . . -90.1(2) ?
C35 C30 C43 O11 . . . . -161.10(14) ?
C29 C30 C43 O11 . . . . -33.50(18) ?
C31 C30 C43 O11 . . . . 90.14(16) ?
C43 O11 C44 C46 . . . . 176.92(17) ?
C43 O11 C44 C47 . . . . -65.3(2) ?
C43 O11 C44 C45 . . . . 58.4(2) ?
N2 C31 C48 C49 . . . . 65.01(18) ?
C32 C31 C48 C49 . . . . -57.24(18) ?
C30 C31 C48 C49 . . . . 177.04(14) ?
C31 C48 C49 C50 . . . . 55.73(19) ?
C31 C48 C49 C52 . . . . 178.24(15) ?
C52 C49 C50 C51 . . . . -175.04(16) ?
C48 C49 C50 C51 . . . . -53.4(2) ?
C49 C50 C51 C32 . . . . 56.3(2) ?
C33 C32 C51 C50 . . . . 174.61(14) ?
C31 C32 C51 C50 . . . . -58.61(18) ?
