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#$Date: 2024-05-05 04:04:43 +0300 (Sun, 05 May 2024) $
#$Revision: 291535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132765.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_7132765
loop_
_publ_author_name
'Emenike, Bright U.'
'Shinn, David W.'
'Spinelle, Ronald A.'
'Yoo, Barney'
'Rosario, Ambar M.'
_publ_section_title
;
 Quantifying macrocyclization-induced strain utilizing
 N-phenylimides as conformational reporters.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4040
_journal_page_last               4043
_journal_paper_doi               10.1039/d3cc06296a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C35 H36 N2 O9'
_chemical_formula_sum            'C35 H36 N2 O9'
_chemical_formula_weight         628.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                110.478(3)
_cell_angle_beta                 90.035(2)
_cell_angle_gamma                90.542(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6256(6)
_cell_length_b                   14.6830(8)
_cell_length_c                   20.9217(10)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.5869
_cell_measurement_theta_min      3.2130
_cell_volume                     3057.7(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36423
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.121
_diffrn_reflns_theta_min         3.213
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+0.5235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9787
_reflns_number_total             12348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06296a2.cif
_cod_data_source_block           BUE_1ether_0m
_cod_depositor_comments
'Adding full bibliography for 7132765--7132767.cif.'
_cod_database_code               7132765
_shelx_shelxl_version_number     2016/6
_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   0.873
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.19903(10) 0.22955(9) 0.12871(6) 0.0311(3) Uani 1 1 d . . . . .
O2A O -0.17012(10) 0.31239(9) 0.05306(6) 0.0335(3) Uani 1 1 d . . . . .
O3A O 0.14345(14) -0.03367(10) -0.21959(7) 0.0474(4) Uani 1 1 d . . . . .
O4A O 0.04623(15) -0.12598(10) -0.17461(7) 0.0501(4) Uani 1 1 d . . . . .
O5A O 0.29767(10) 0.52530(8) 0.28272(6) 0.0305(3) Uani 1 1 d . . . . .
O6A O 0.38223(12) 0.70256(9) 0.27465(7) 0.0393(3) Uani 1 1 d . . . . .
O7A O 0.0923(2) 0.8363(3) 0.29949(14) 0.0410(5) Uani 0.886(11) 1 d . . P A 1
O8A O -0.20107(12) 0.78609(10) 0.20212(7) 0.0389(3) Uani 1 1 d . . . . .
O9A O -0.26471(11) 0.59818(8) 0.20304(6) 0.0320(3) Uani 1 1 d . . . . .
N1A N 0.02280(12) 0.26038(10) 0.07566(6) 0.0253(3) Uani 1 1 d . . . . .
N2A N 0.08836(14) -0.04725(11) -0.17243(7) 0.0344(3) Uani 1 1 d . . . . .
O7C O 0.086(2) 0.8031(17) 0.2879(12) 0.0410(5) Uani 0.114(11) 1 d . . P A 2
C1A C 0.24949(14) 0.43021(12) 0.24767(8) 0.0272(3) Uani 1 1 d . . . . .
H1AA H 0.248992 0.391477 0.278050 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.301646 0.396468 0.207262 0.033 Uiso 1 1 calc R U . . .
C2A C 0.11566(14) 0.44318(11) 0.22597(8) 0.0243(3) Uani 1 1 d . . . . .
C3A C 0.11097(15) 0.49262(11) 0.17291(8) 0.0253(3) Uani 1 1 d . . . . .
C4A C 0.21361(16) 0.51319(13) 0.13907(8) 0.0305(4) Uani 1 1 d . . . . .
H4A H 0.296099 0.497675 0.149207 0.037 Uiso 1 1 calc R U . . .
C5A C 0.19593(17) 0.55637(14) 0.09046(9) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.266262 0.570262 0.067258 0.043 Uiso 1 1 calc R U . . .
C6A C 0.07584(18) 0.57919(13) 0.07577(9) 0.0356(4) Uani 1 1 d . . . . .
H6A H 0.064309 0.610666 0.043535 0.043 Uiso 1 1 calc R U . . .
C7A C -0.02766(17) 0.55648(13) 0.10772(8) 0.0316(4) Uani 1 1 d . . . . .
H7A H -0.110007 0.570773 0.096502 0.038 Uiso 1 1 calc R U . . .
C8A C -0.01091(15) 0.51273(12) 0.15627(8) 0.0258(3) Uani 1 1 d . . . . .
C9A C -0.11497(14) 0.47551(11) 0.19128(8) 0.0244(3) Uani 1 1 d . . . . .
C10A C -0.09005(14) 0.51486(11) 0.26804(8) 0.0250(3) Uani 1 1 d . . . . .
C11A C -0.17844(15) 0.55831(12) 0.31865(8) 0.0297(4) Uani 1 1 d . . . . .
H11A H -0.262173 0.567631 0.306402 0.036 Uiso 1 1 calc R U . . .
C12A C -0.14368(17) 0.58778(14) 0.38676(9) 0.0351(4) Uani 1 1 d . . . . .
H12A H -0.203607 0.617790 0.421193 0.042 Uiso 1 1 calc R U . . .
C13A C -0.02193(17) 0.57368(14) 0.40489(9) 0.0355(4) Uani 1 1 d . . . . .
H13A H 0.001510 0.594799 0.451684 0.043 Uiso 1 1 calc R U . . .
C14A C 0.06633(15) 0.52866(13) 0.35478(8) 0.0300(4) Uani 1 1 d . . . . .
H14A H 0.149245 0.517781 0.367341 0.036 Uiso 1 1 calc R U . . .
C15A C 0.03241(14) 0.49986(11) 0.28652(8) 0.0245(3) Uani 1 1 d . . . . .
C16A C -0.24761(15) 0.49642(12) 0.17238(8) 0.0277(3) Uani 1 1 d . . . . .
H16A H -0.256815 0.475860 0.122208 0.033 Uiso 1 1 calc R U . . .
H16B H -0.310775 0.460846 0.189670 0.033 Uiso 1 1 calc R U . . .
C17A C 0.10133(14) 0.27232(12) 0.13166(8) 0.0252(3) Uani 1 1 d . . . . .
C18A C 0.04109(14) 0.34454(12) 0.19446(8) 0.0242(3) Uani 1 1 d . . . . .
H18A H 0.030655 0.313880 0.229969 0.029 Uiso 1 1 calc R U . . .
C19A C -0.09032(14) 0.36395(11) 0.17017(8) 0.0242(3) Uani 1 1 d . . . . .
H19A H -0.156397 0.333945 0.190753 0.029 Uiso 1 1 calc R U . . .
C20A C -0.08940(14) 0.31217(12) 0.09366(8) 0.0254(3) Uani 1 1 d . . . . .
C21A C 0.23201(17) 0.27556(14) -0.01118(10) 0.0391(4) Uani 1 1 d . . . . .
H21A H 0.285793 0.271690 -0.050059 0.059 Uiso 1 1 calc R U . . .
H21B H 0.284354 0.273492 0.026862 0.059 Uiso 1 1 calc R U . . .
H21C H 0.185159 0.336544 0.002924 0.059 Uiso 1 1 calc R U . . .
C22A C 0.14114(15) 0.19119(12) -0.03150(8) 0.0274(3) Uani 1 1 d . . . . .
C23A C 0.04048(14) 0.18653(12) 0.00996(8) 0.0259(3) Uani 1 1 d . . . . .
C24A C -0.04605(15) 0.11052(13) -0.00886(8) 0.0296(4) Uani 1 1 d . . . . .
H24A H -0.115870 0.111517 0.019715 0.036 Uiso 1 1 calc R U . . .
C25A C -0.03079(15) 0.03336(13) -0.06912(8) 0.0301(4) Uani 1 1 d . . . . .
H25A H -0.088015 -0.020161 -0.082376 0.036 Uiso 1 1 calc R U . . .
C26A C 0.07047(15) 0.03674(12) -0.10941(8) 0.0282(3) Uani 1 1 d . . . . .
C27A C 0.15448(15) 0.11349(12) -0.09306(8) 0.0300(4) Uani 1 1 d . . . . .
H27A H 0.220965 0.113677 -0.123356 0.036 Uiso 1 1 calc R U . . .
C28A C 0.42747(15) 0.54116(13) 0.27480(9) 0.0314(4) Uani 1 1 d . . . . .
H28A H 0.449615 0.519036 0.225807 0.038 Uiso 1 1 calc R U . . .
H28B H 0.478866 0.504894 0.297152 0.038 Uiso 1 1 calc R U . . .
C29A C 0.45116(16) 0.64871(13) 0.30774(9) 0.0352(4) Uani 1 1 d . . . . .
H29A H 0.426447 0.669909 0.356337 0.042 Uiso 1 1 calc R U . . .
H29B H 0.542200 0.662449 0.305826 0.042 Uiso 1 1 calc R U . . .
C30A C 0.26970(17) 0.74422(14) 0.30946(10) 0.0372(4) Uani 1 1 d . . . . .
H30A H 0.290350 0.801748 0.350175 0.045 Uiso 1 1 calc R U . A 1
H30B H 0.224091 0.696258 0.324567 0.045 Uiso 1 1 calc R U . A 1
C31A C 0.18907(18) 0.77356(15) 0.26073(10) 0.0430(5) Uani 0.886(11) 1 d . . P A
1
H31A H 0.240878 0.808023 0.236869 0.052 Uiso 0.886(11) 1 calc R U P A 1
H31B H 0.150994 0.715234 0.226146 0.052 Uiso 0.886(11) 1 calc R U P A 1
C32A C -0.0076(2) 0.8506(3) 0.2585(2) 0.0445(8) Uani 0.886(11) 1 d . . P A 1
H32A H 0.024652 0.842251 0.212395 0.053 Uiso 0.886(11) 1 calc R U P A 1
H32B H -0.039200 0.917753 0.279029 0.053 Uiso 0.886(11) 1 calc R U P A 1
C33A C -0.11448(17) 0.77911(14) 0.25253(10) 0.0381(4) Uani 0.886(11) 1 d . . P A
1
H33A H -0.081492 0.712201 0.238985 0.046 Uiso 0.886(11) 1 calc R U P A 1
H33B H -0.157396 0.794564 0.297005 0.046 Uiso 0.886(11) 1 calc R U P A 1
C31C C 0.18907(18) 0.77356(15) 0.26073(10) 0.0430(5) Uani 0.114(11) 1 d . . P A
2
H31E H 0.231976 0.825665 0.248915 0.052 Uiso 0.114(11) 1 calc R U P A 2
H31F H 0.175618 0.717182 0.218180 0.052 Uiso 0.114(11) 1 calc R U P A 2
C32C C 0.002(2) 0.813(2) 0.2336(16) 0.0445(8) Uani 0.114(11) 1 d . . P A 2
H32E H -0.002712 0.881115 0.235637 0.053 Uiso 0.114(11) 1 calc R U P A 2
H32F H 0.029980 0.771121 0.187487 0.053 Uiso 0.114(11) 1 calc R U P A 2
C33C C -0.11448(17) 0.77911(14) 0.25253(10) 0.0381(4) Uani 0.114(11) 1 d . . P A
2
H33E H -0.107713 0.711165 0.250974 0.046 Uiso 0.114(11) 1 calc R U P A 2
H33F H -0.140389 0.820841 0.298898 0.046 Uiso 0.114(11) 1 calc R U P A 2
C34A C -0.32501(16) 0.75151(13) 0.20571(10) 0.0360(4) Uani 1 1 d . . . . .
H34A H -0.384218 0.786818 0.186407 0.043 Uiso 1 1 calc R U . . .
H34B H -0.347244 0.766491 0.254241 0.043 Uiso 1 1 calc R U . . .
C35A C -0.34189(16) 0.64387(13) 0.16833(9) 0.0327(4) Uani 1 1 d . . . . .
H35A H -0.431051 0.624296 0.169402 0.039 Uiso 1 1 calc R U . . .
H35B H -0.315482 0.626109 0.120160 0.039 Uiso 1 1 calc R U . . .
O1B O 0.17238(11) -0.00293(10) 0.20343(6) 0.0375(3) Uani 1 1 d . . . . .
O2B O 0.54441(11) 0.10182(9) 0.14427(6) 0.0360(3) Uani 1 1 d . . . . .
O3B O 0.45138(16) -0.40471(11) -0.02406(8) 0.0575(4) Uani 1 1 d . . . . .
O4B O 0.47296(14) -0.33406(11) -0.09844(7) 0.0514(4) Uani 1 1 d . . . . .
O5B O 0.18115(11) 0.13868(10) 0.42620(6) 0.0362(3) Uani 1 1 d . . . . .
O6B O 0.29881(16) 0.08011(13) 0.52470(9) 0.0634(5) Uani 1 1 d . . . . .
O7B O 0.58307(15) 0.21379(11) 0.52315(7) 0.0536(4) Uani 1 1 d . . . . .
O8B O 0.85828(13) 0.26126(11) 0.43911(7) 0.0477(4) Uani 1 1 d . . . . .
O9B O 0.69288(10) 0.29049(9) 0.34173(6) 0.0338(3) Uani 1 1 d . . . . .
N1B N 0.35922(12) 0.03155(10) 0.16089(7) 0.0279(3) Uani 1 1 d . . . . .
N2B N 0.45009(14) -0.33276(12) -0.04064(9) 0.0411(4) Uani 1 1 d . . . . .
C1B C 0.16115(15) 0.12273(14) 0.35587(8) 0.0330(4) Uani 1 1 d . . . . .
H1BA H 0.087911 0.160069 0.349709 0.040 Uiso 1 1 calc R U . . .
H1BB H 0.145873 0.052867 0.329965 0.040 Uiso 1 1 calc R U . . .
C2B C 0.28161(14) 0.15779(12) 0.33186(8) 0.0263(3) Uani 1 1 d . . . . .
C3B C 0.39492(14) 0.09431(12) 0.33180(7) 0.0249(3) Uani 1 1 d . . . . .
C4B C 0.39000(16) 0.00459(13) 0.33960(8) 0.0307(4) Uani 1 1 d . . . . .
H4B H 0.312618 -0.019511 0.350373 0.037 Uiso 1 1 calc R U . . .
C5B C 0.49873(17) -0.05018(13) 0.33162(9) 0.0349(4) Uani 1 1 d . . . . .
H5B H 0.495313 -0.112514 0.335822 0.042 Uiso 1 1 calc R U . . .
C6B C 0.61191(17) -0.01392(13) 0.31754(9) 0.0352(4) Uani 1 1 d . . . . .
H6B H 0.686448 -0.050681 0.313601 0.042 Uiso 1 1 calc R U . . .
C7B C 0.61745(15) 0.07511(13) 0.30920(8) 0.0304(4) Uani 1 1 d . . . . .
H7B H 0.695491 0.099330 0.299346 0.036 Uiso 1 1 calc R U . . .
C8B C 0.50859(14) 0.12950(12) 0.31521(7) 0.0251(3) Uani 1 1 d . . . . .
C9B C 0.49689(14) 0.22086(12) 0.29737(8) 0.0259(3) Uani 1 1 d . . . . .
C10B C 0.42650(15) 0.29728(12) 0.35468(8) 0.0271(3) Uani 1 1 d . . . . .
C11B C 0.46288(16) 0.39420(13) 0.38542(8) 0.0317(4) Uani 1 1 d . . . . .
H11B H 0.540133 0.416760 0.373249 0.038 Uiso 1 1 calc R U . . .
C12B C 0.38564(18) 0.45775(13) 0.43398(9) 0.0362(4) Uani 1 1 d . . . . .
H12B H 0.409201 0.524260 0.454477 0.043 Uiso 1 1 calc R U . . .
C13B C 0.27440(18) 0.42418(14) 0.45250(9) 0.0371(4) Uani 1 1 d . . . . .
H13B H 0.222228 0.467782 0.486043 0.045 Uiso 1 1 calc R U . . .
C14B C 0.23844(16) 0.32776(13) 0.42265(8) 0.0322(4) Uani 1 1 d . . . . .
H14B H 0.162232 0.305184 0.435938 0.039 Uiso 1 1 calc R U . . .
C15B C 0.31432(15) 0.26366(12) 0.37298(8) 0.0270(3) Uani 1 1 d . . . . .
C16B C 0.62217(15) 0.25777(13) 0.28020(8) 0.0303(4) Uani 1 1 d . . . . .
H16C H 0.666820 0.204923 0.244850 0.036 Uiso 1 1 calc R U . . .
H16D H 0.608718 0.311749 0.262989 0.036 Uiso 1 1 calc R U . . .
C17B C 0.25726(15) 0.05304(13) 0.20594(8) 0.0286(4) Uani 1 1 d . . . . .
C18B C 0.27487(15) 0.15530(13) 0.25612(8) 0.0278(3) Uani 1 1 d . . . . .
H18B H 0.204506 0.197129 0.251175 0.033 Uiso 1 1 calc R U . . .
C19B C 0.40110(15) 0.19142(12) 0.23573(8) 0.0276(3) Uani 1 1 d . . . . .
H19B H 0.385682 0.248492 0.221289 0.033 Uiso 1 1 calc R U . . .
C20B C 0.44756(15) 0.10683(13) 0.17572(8) 0.0290(4) Uani 1 1 d . . . . .
C21B C 0.33992(16) 0.01495(13) 0.01849(8) 0.0315(4) Uani 1 1 d . . . . .
H21D H 0.339536 -0.006266 -0.031433 0.047 Uiso 1 1 calc R U . . .
H21E H 0.403507 0.066309 0.036911 0.047 Uiso 1 1 calc R U . . .
H21F H 0.256830 0.040038 0.035887 0.047 Uiso 1 1 calc R U . . .
C22B C 0.37030(14) -0.06941(13) 0.04005(8) 0.0281(3) Uani 1 1 d . . . . .
C23B C 0.37668(14) -0.06160(12) 0.10859(8) 0.0281(3) Uani 1 1 d . . . . .
C24B C 0.40085(16) -0.14035(13) 0.12834(9) 0.0335(4) Uani 1 1 d . . . . .
H24B H 0.403045 -0.132288 0.175400 0.040 Uiso 1 1 calc R U . . .
C25B C 0.42183(16) -0.23086(14) 0.07954(9) 0.0359(4) Uani 1 1 d . . . . .
H25B H 0.436783 -0.285986 0.092181 0.043 Uiso 1 1 calc R U . . .
C26B C 0.42031(15) -0.23840(13) 0.01191(9) 0.0327(4) Uani 1 1 d . . . . .
C27B C 0.39477(14) -0.16065(13) -0.00857(8) 0.0301(4) Uani 1 1 d . . . . .
H27B H 0.393842 -0.169249 -0.055738 0.036 Uiso 1 1 calc R U . . .
C28B C 0.11520(19) 0.07747(16) 0.45404(10) 0.0433(5) Uani 1 1 d . . . . .
H28C H 0.128328 0.008338 0.426006 0.052 Uiso 1 1 calc R U . . .
H28D H 0.023891 0.090919 0.455840 0.052 Uiso 1 1 calc R U . . .
C29B C 0.1677(2) 0.0996(2) 0.52529(11) 0.0588(6) Uani 1 1 d . . . . .
H29C H 0.153450 0.168957 0.552438 0.071 Uiso 1 1 calc R U . . .
H29D H 0.122115 0.059908 0.547651 0.071 Uiso 1 1 calc R U . . .
C30B C 0.3769(2) 0.16361(17) 0.53667(12) 0.0545(6) Uani 1 1 d . . . . .
H30C H 0.376306 0.204008 0.585743 0.065 Uiso 1 1 calc R U . . .
H30D H 0.345273 0.203261 0.510441 0.065 Uiso 1 1 calc R U . . .
C31B C 0.5080(2) 0.13052(16) 0.51471(11) 0.0514(5) Uani 1 1 d . . . . .
H31C H 0.541770 0.094249 0.542807 0.062 Uiso 1 1 calc R U . . .
H31D H 0.508103 0.087067 0.466320 0.062 Uiso 1 1 calc R U . . .
C32B C 0.7023(2) 0.19231(17) 0.49083(11) 0.0526(5) Uani 1 1 d . . . . .
H32C H 0.694390 0.138232 0.446533 0.063 Uiso 1 1 calc R U . . .
H32D H 0.762375 0.173267 0.519976 0.063 Uiso 1 1 calc R U . . .
C33B C 0.74660(19) 0.28227(16) 0.48033(10) 0.0441(5) Uani 1 1 d . . . . .
H33C H 0.680146 0.306447 0.457327 0.053 Uiso 1 1 calc R U . . .
H33D H 0.765192 0.333356 0.524947 0.053 Uiso 1 1 calc R U . . .
C34B C 0.88077(17) 0.32764(15) 0.40507(10) 0.0393(4) Uani 1 1 d . . . . .
H34C H 0.972753 0.336397 0.401861 0.047 Uiso 1 1 calc R U . . .
H34D H 0.845341 0.391455 0.432531 0.047 Uiso 1 1 calc R U . . .
C35B C 0.82493(15) 0.29579(14) 0.33479(9) 0.0343(4) Uani 1 1 d . . . . .
H35C H 0.846640 0.343071 0.312370 0.041 Uiso 1 1 calc R U . . .
H35D H 0.857936 0.231415 0.306646 0.041 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28A O5A C1A 116.93(12) . . ?
C29A O6A C30A 113.60(14) . . ?
C32A O7A C31A 113.5(2) . . ?
C34A O8A C33A 115.91(14) . . ?
C34A O8A C33C 115.91(14) . . ?
C35A O9A C16A 117.54(12) . . ?
C17A N1A C20A 112.83(12) . . ?
C17A N1A C23A 123.46(13) . . ?
C20A N1A C23A 122.24(12) . . ?
O4A N2A O3A 124.10(15) . . ?
O4A N2A C26A 118.04(14) . . ?
O3A N2A C26A 117.86(15) . . ?
C31C O7C C32C 106.8(19) . . ?
O5A C1A C2A 106.16(13) . . ?
O5A C1A H1AA 110.5 . . ?
C2A C1A H1AA 110.5 . . ?
O5A C1A H1AB 110.5 . . ?
C2A C1A H1AB 110.5 . . ?
H1AA C1A H1AB 108.7 . . ?
C3A C2A C1A 113.05(13) . . ?
C3A C2A C15A 108.69(13) . . ?
C1A C2A C15A 112.66(13) . . ?
C3A C2A C18A 106.25(12) . . ?
C1A C2A C18A 113.21(13) . . ?
C15A C2A C18A 102.24(12) . . ?
C4A C3A C8A 119.80(15) . . ?
C4A C3A C2A 125.90(14) . . ?
C8A C3A C2A 114.21(13) . . ?
C5A C4A C3A 120.10(16) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C6A C5A C4A 119.98(16) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.47(17) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A H6A 119.8 . . ?
C6A C7A C8A 119.92(16) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C3A 119.65(15) . . ?
C7A C8A C9A 126.15(14) . . ?
C3A C8A C9A 114.02(14) . . ?
C8A C9A C16A 113.89(13) . . ?
C8A C9A C10A 108.40(12) . . ?
C16A C9A C10A 113.13(13) . . ?
C8A C9A C19A 104.58(12) . . ?
C16A C9A C19A 112.12(12) . . ?
C10A C9A C19A 103.91(12) . . ?
C11A C10A C15A 119.73(14) . . ?
C11A C10A C9A 125.97(14) . . ?
C15A C10A C9A 114.23(13) . . ?
C12A C11A C10A 119.81(15) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 120.32(16) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A C14A 120.31(16) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C15A C14A C13A 119.62(15) . . ?
C15A C14A H14A 120.2 . . ?
C13A C14A H14A 120.2 . . ?
C14A C15A C10A 120.20(14) . . ?
C14A C15A C2A 125.63(14) . . ?
C10A C15A C2A 113.97(13) . . ?
O9A C16A C9A 106.64(12) . . ?
O9A C16A H16A 110.4 . . ?
C9A C16A H16A 110.4 . . ?
O9A C16A H16B 110.4 . . ?
C9A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
O1A C17A N1A 124.14(14) . . ?
O1A C17A C18A 127.46(14) . . ?
N1A C17A C18A 108.39(12) . . ?
C17A C18A C19A 104.87(12) . . ?
C17A C18A C2A 114.41(12) . . ?
C19A C18A C2A 109.67(12) . . ?
C17A C18A H18A 109.2 . . ?
C19A C18A H18A 109.2 . . ?
C2A C18A H18A 109.2 . . ?
C20A C19A C18A 104.75(12) . . ?
C20A C19A C9A 112.93(13) . . ?
C18A C19A C9A 111.25(12) . . ?
C20A C19A H19A 109.3 . . ?
C18A C19A H19A 109.3 . . ?
C9A C19A H19A 109.3 . . ?
O2A C20A N1A 123.65(14) . . ?
O2A C20A C19A 127.72(14) . . ?
N1A C20A C19A 108.63(13) . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C22A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C27A 117.09(15) . . ?
C23A C22A C21A 121.75(15) . . ?
C27A C22A C21A 121.16(15) . . ?
C24A C23A C22A 122.46(15) . . ?
C24A C23A N1A 116.40(14) . . ?
C22A C23A N1A 121.13(14) . . ?
C25A C24A C23A 119.96(15) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A C24A 117.60(15) . . ?
C26A C25A H25A 121.2 . . ?
C24A C25A H25A 121.2 . . ?
C27A C26A C25A 123.34(15) . . ?
C27A C26A N2A 119.43(14) . . ?
C25A C26A N2A 117.23(15) . . ?
C26A C27A C22A 119.46(15) . . ?
C26A C27A H27A 120.3 . . ?
C22A C27A H27A 120.3 . . ?
O5A C28A C29A 106.77(13) . . ?
O5A C28A H28A 110.4 . . ?
C29A C28A H28A 110.4 . . ?
O5A C28A H28B 110.4 . . ?
C29A C28A H28B 110.4 . . ?
H28A C28A H28B 108.6 . . ?
O6A C29A C28A 111.56(14) . . ?
O6A C29A H29A 109.3 . . ?
C28A C29A H29A 109.3 . . ?
O6A C29A H29B 109.3 . . ?
C28A C29A H29B 109.3 . . ?
H29A C29A H29B 108.0 . . ?
O6A C30A C31C 107.96(15) . . ?
O6A C30A C31A 107.96(15) . . ?
O6A C30A H30A 110.1 . . ?
C31A C30A H30A 110.1 . . ?
O6A C30A H30B 110.1 . . ?
C31A C30A H30B 110.1 . . ?
H30A C30A H30B 108.4 . . ?
O7A C31A C30A 108.00(17) . . ?
O7A C31A H31A 110.1 . . ?
C30A C31A H31A 110.1 . . ?
O7A C31A H31B 110.1 . . ?
C30A C31A H31B 110.1 . . ?
H31A C31A H31B 108.4 . . ?
O7A C32A C33A 111.1(2) . . ?
O7A C32A H32A 109.4 . . ?
C33A C32A H32A 109.4 . . ?
O7A C32A H32B 109.4 . . ?
C33A C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
O8A C33A C32A 108.22(17) . . ?
O8A C33A H33A 110.1 . . ?
C32A C33A H33A 110.1 . . ?
O8A C33A H33B 110.1 . . ?
C32A C33A H33B 110.1 . . ?
H33A C33A H33B 108.4 . . ?
O7C C31C C30A 109.4(11) . . ?
O7C C31C H31E 109.8 . . ?
C30A C31C H31E 109.8 . . ?
O7C C31C H31F 109.8 . . ?
C30A C31C H31F 109.8 . . ?
H31E C31C H31F 108.2 . . ?
C33C C32C O7C 99.6(18) . . ?
C33C C32C H32E 111.8 . . ?
O7C C32C H32E 111.8 . . ?
C33C C32C H32F 111.8 . . ?
O7C C32C H32F 111.8 . . ?
H32E C32C H32F 109.6 . . ?
O8A C33C C32C 103.3(10) . . ?
O8A C33C H33E 111.1 . . ?
C32C C33C H33E 111.1 . . ?
O8A C33C H33F 111.1 . . ?
C32C C33C H33F 111.1 . . ?
H33E C33C H33F 109.1 . . ?
O8A C34A C35A 113.76(15) . . ?
O8A C34A H34A 108.8 . . ?
C35A C34A H34A 108.8 . . ?
O8A C34A H34B 108.8 . . ?
C35A C34A H34B 108.8 . . ?
H34A C34A H34B 107.7 . . ?
O9A C35A C34A 105.64(14) . . ?
O9A C35A H35A 110.6 . . ?
C34A C35A H35A 110.6 . . ?
O9A C35A H35B 110.6 . . ?
C34A C35A H35B 110.6 . . ?
H35A C35A H35B 108.7 . . ?
C28B O5B C1B 117.16(14) . . ?
C30B O6B C29B 113.83(19) . . ?
C31B O7B C32B 113.54(17) . . ?
C34B O8B C33B 113.33(14) . . ?
C35B O9B C16B 116.20(12) . . ?
C20B N1B C17B 113.13(14) . . ?
C20B N1B C23B 123.21(13) . . ?
C17B N1B C23B 123.43(14) . . ?
O3B N2B O4B 123.98(17) . . ?
O3B N2B C26B 118.23(17) . . ?
O4B N2B C26B 117.79(17) . . ?
O5B C1B C2B 105.39(12) . . ?
O5B C1B H1BA 110.7 . . ?
C2B C1B H1BA 110.7 . . ?
O5B C1B H1BB 110.7 . . ?
C2B C1B H1BB 110.7 . . ?
H1BA C1B H1BB 108.8 . . ?
C1B C2B C15B 113.01(13) . . ?
C1B C2B C3B 112.82(14) . . ?
C15B C2B C3B 109.14(12) . . ?
C1B C2B C18B 113.75(13) . . ?
C15B C2B C18B 103.74(13) . . ?
C3B C2B C18B 103.60(12) . . ?
C4B C3B C8B 120.21(15) . . ?
C4B C3B C2B 125.60(14) . . ?
C8B C3B C2B 113.83(14) . . ?
C3B C4B C5B 119.75(16) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 120.02(17) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C7B C6B C5B 120.57(16) . . ?
C7B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C6B C7B C8B 119.96(16) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C3B 119.42(15) . . ?
C7B C8B C9B 125.51(15) . . ?
C3B C8B C9B 114.69(13) . . ?
C8B C9B C16B 113.41(13) . . ?
C8B C9B C10B 108.74(13) . . ?
C16B C9B C10B 113.20(14) . . ?
C8B C9B C19B 104.23(13) . . ?
C16B C9B C19B 112.64(13) . . ?
C10B C9B C19B 103.81(12) . . ?
C15B C10B C11B 120.37(15) . . ?
C15B C10B C9B 114.00(14) . . ?
C11B C10B C9B 125.54(15) . . ?
C12B C11B C10B 119.64(17) . . ?
C12B C11B H11B 120.2 . . ?
C10B C11B H11B 120.2 . . ?
C13B C12B C11B 119.98(17) . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C14B C13B C12B 120.61(16) . . ?
C14B C13B H13B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C13B C14B C15B 119.87(17) . . ?
C13B C14B H14B 120.1 . . ?
C15B C14B H14B 120.1 . . ?
C10B C15B C14B 119.51(16) . . ?
C10B C15B C2B 114.85(14) . . ?
C14B C15B C2B 125.51(15) . . ?
O9B C16B C9B 106.23(12) . . ?
O9B C16B H16C 110.5 . . ?
C9B C16B H16C 110.5 . . ?
O9B C16B H16D 110.5 . . ?
C9B C16B H16D 110.5 . . ?
H16C C16B H16D 108.7 . . ?
O1B C17B N1B 123.91(16) . . ?
O1B C17B C18B 127.77(15) . . ?
N1B C17B C18B 108.32(14) . . ?
C17B C18B C19B 105.03(13) . . ?
C17B C18B C2B 111.84(14) . . ?
C19B C18B C2B 110.40(12) . . ?
C17B C18B H18B 109.8 . . ?
C19B C18B H18B 109.8 . . ?
C2B C18B H18B 109.8 . . ?
C20B C19B C18B 104.85(13) . . ?
C20B C19B C9B 112.01(13) . . ?
C18B C19B C9B 110.53(12) . . ?
C20B C19B H19B 109.8 . . ?
C18B C19B H19B 109.8 . . ?
C9B C19B H19B 109.8 . . ?
O2B C20B N1B 123.60(16) . . ?
O2B C20B C19B 127.77(15) . . ?
N1B C20B C19B 108.63(13) . . ?
C22B C21B H21D 109.5 . . ?
C22B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C22B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C27B C22B C23B 116.81(16) . . ?
C27B C22B C21B 120.55(15) . . ?
C23B C22B C21B 122.65(15) . . ?
C24B C23B C22B 122.53(15) . . ?
C24B C23B N1B 118.18(14) . . ?
C22B C23B N1B 119.29(15) . . ?
C23B C24B C25B 120.01(16) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 117.81(17) . . ?
C26B C25B H25B 121.1 . . ?
C24B C25B H25B 121.1 . . ?
C25B C26B C27B 122.78(16) . . ?
C25B C26B N2B 118.68(17) . . ?
C27B C26B N2B 118.52(16) . . ?
C26B C27B C22B 120.01(16) . . ?
C26B C27B H27B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
O5B C28B C29B 106.13(15) . . ?
O5B C28B H28C 110.5 . . ?
C29B C28B H28C 110.5 . . ?
O5B C28B H28D 110.5 . . ?
C29B C28B H28D 110.5 . . ?
H28C C28B H28D 108.7 . . ?
O6B C29B C28B 112.13(18) . . ?
O6B C29B H29C 109.2 . . ?
C28B C29B H29C 109.2 . . ?
O6B C29B H29D 109.2 . . ?
C28B C29B H29D 109.2 . . ?
H29C C29B H29D 107.9 . . ?
O6B C30B C31B 108.4(2) . . ?
O6B C30B H30C 110.0 . . ?
C31B C30B H30C 110.0 . . ?
O6B C30B H30D 110.0 . . ?
C31B C30B H30D 110.0 . . ?
H30C C30B H30D 108.4 . . ?
O7B C31B C30B 107.89(19) . . ?
O7B C31B H31C 110.1 . . ?
C30B C31B H31C 110.1 . . ?
O7B C31B H31D 110.1 . . ?
C30B C31B H31D 110.1 . . ?
H31C C31B H31D 108.4 . . ?
O7B C32B C33B 106.59(18) . . ?
O7B C32B H32C 110.4 . . ?
C33B C32B H32C 110.4 . . ?
O7B C32B H32D 110.4 . . ?
C33B C32B H32D 110.4 . . ?
H32C C32B H32D 108.6 . . ?
O8B C33B C32B 109.20(17) . . ?
O8B C33B H33C 109.8 . . ?
C32B C33B H33C 109.8 . . ?
O8B C33B H33D 109.8 . . ?
C32B C33B H33D 109.8 . . ?
H33C C33B H33D 108.3 . . ?
O8B C34B C35B 113.41(16) . . ?
O8B C34B H34C 108.9 . . ?
C35B C34B H34C 108.9 . . ?
O8B C34B H34D 108.9 . . ?
C35B C34B H34D 108.9 . . ?
H34C C34B H34D 107.7 . . ?
O9B C35B C34B 107.32(13) . . ?
O9B C35B H35C 110.3 . . ?
C34B C35B H35C 110.3 . . ?
O9B C35B H35D 110.3 . . ?
C34B C35B H35D 110.3 . . ?
H35C C35B H35D 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C17A 1.2088(19) . ?
O2A C20A 1.2076(19) . ?
O3A N2A 1.2215(19) . ?
O4A N2A 1.221(2) . ?
O5A C28A 1.4161(19) . ?
O5A C1A 1.4209(19) . ?
O6A C29A 1.426(2) . ?
O6A C30A 1.427(2) . ?
O7A C32A 1.427(3) . ?
O7A C31A 1.435(3) . ?
O8A C34A 1.418(2) . ?
O8A C33A 1.430(2) . ?
O8A C33C 1.430(2) . ?
O9A C35A 1.414(2) . ?
O9A C16A 1.418(2) . ?
N1A C17A 1.397(2) . ?
N1A C20A 1.400(2) . ?
N1A C23A 1.436(2) . ?
N2A C26A 1.471(2) . ?
O7C C31C 1.24(2) . ?
O7C C32C 1.49(3) . ?
C1A C2A 1.526(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.525(2) . ?
C2A C15A 1.535(2) . ?
C2A C18A 1.572(2) . ?
C3A C4A 1.388(2) . ?
C3A C8A 1.401(2) . ?
C4A C5A 1.387(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.385(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.391(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.526(2) . ?
C9A C16A 1.526(2) . ?
C9A C10A 1.527(2) . ?
C9A C19A 1.565(2) . ?
C10A C11A 1.396(2) . ?
C10A C15A 1.398(2) . ?
C11A C12A 1.385(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.394(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.386(2) . ?
C14A H14A 0.9500 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.516(2) . ?
C18A C19A 1.548(2) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.513(2) . ?
C19A H19A 1.0000 . ?
C21A C22A 1.502(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.394(2) . ?
C22A C27A 1.398(2) . ?
C23A C24A 1.385(2) . ?
C24A C25A 1.380(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.376(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.504(3) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31C 1.507(3) . ?
C30A C31A 1.507(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.514(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C33C 1.44(2) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34A C35A 1.507(3) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
O1B C17B 1.203(2) . ?
O2B C20B 1.211(2) . ?
O3B N2B 1.222(2) . ?
O4B N2B 1.227(2) . ?
O5B C28B 1.412(2) . ?
O5B C1B 1.422(2) . ?
O6B C30B 1.421(3) . ?
O6B C29B 1.424(3) . ?
O7B C31B 1.411(3) . ?
O7B C32B 1.422(3) . ?
O8B C34B 1.413(3) . ?
O8B C33B 1.438(2) . ?
O9B C35B 1.4149(19) . ?
O9B C16B 1.4183(19) . ?
N1B C20B 1.393(2) . ?
N1B C17B 1.400(2) . ?
N1B C23B 1.435(2) . ?
N2B C26B 1.474(2) . ?
C1B C2B 1.525(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C15B 1.527(2) . ?
C2B C3B 1.529(2) . ?
C2B C18B 1.574(2) . ?
C3B C4B 1.384(2) . ?
C3B C8B 1.400(2) . ?
C4B C5B 1.390(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.384(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.379(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.392(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.519(2) . ?
C9B C16B 1.523(2) . ?
C9B C10B 1.527(2) . ?
C9B C19B 1.577(2) . ?
C10B C15B 1.390(2) . ?
C10B C11B 1.392(2) . ?
C11B C12B 1.389(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.383(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.382(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.395(2) . ?
C14B H14B 0.9500 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.511(2) . ?
C18B C19B 1.552(2) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.511(2) . ?
C19B H19B 1.0000 . ?
C21B C22B 1.497(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C27B 1.397(2) . ?
C22B C23B 1.400(2) . ?
C23B C24B 1.383(3) . ?
C24B C25B 1.384(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.380(3) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.382(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.515(3) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.499(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.485(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.498(3) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28A O5A C1A C2A -145.23(14) . . . . ?
O5A C1A C2A C3A 66.50(16) . . . . ?
O5A C1A C2A C15A -57.21(17) . . . . ?
O5A C1A C2A C18A -172.61(12) . . . . ?
C1A C2A C3A C4A 8.6(2) . . . . ?
C15A C2A C3A C4A 134.43(16) . . . . ?
C18A C2A C3A C4A -116.20(17) . . . . ?
C1A C2A C3A C8A -174.96(13) . . . . ?
C15A C2A C3A C8A -49.10(17) . . . . ?
C18A C2A C3A C8A 60.27(16) . . . . ?
C8A C3A C4A C5A 2.0(2) . . . . ?
C2A C3A C4A C5A 178.33(15) . . . . ?
C3A C4A C5A C6A 0.2(3) . . . . ?
C4A C5A C6A C7A -2.0(3) . . . . ?
C5A C6A C7A C8A 1.7(3) . . . . ?
C6A C7A C8A C3A 0.5(2) . . . . ?
C6A C7A C8A C9A -174.38(16) . . . . ?
C4A C3A C8A C7A -2.4(2) . . . . ?
C2A C3A C8A C7A -179.07(14) . . . . ?
C4A C3A C8A C9A 173.11(14) . . . . ?
C2A C3A C8A C9A -3.59(19) . . . . ?
C7A C8A C9A C16A -4.1(2) . . . . ?
C3A C8A C9A C16A -179.28(13) . . . . ?
C7A C8A C9A C10A -131.02(17) . . . . ?
C3A C8A C9A C10A 53.84(17) . . . . ?
C7A C8A C9A C19A 118.60(17) . . . . ?
C3A C8A C9A C19A -56.54(16) . . . . ?
C8A C9A C10A C11A 132.84(16) . . . . ?
C16A C9A C10A C11A 5.5(2) . . . . ?
C19A C9A C10A C11A -116.33(17) . . . . ?
C8A C9A C10A C15A -50.38(18) . . . . ?
C16A C9A C10A C15A -177.70(14) . . . . ?
C19A C9A C10A C15A 60.45(16) . . . . ?
C15A C10A C11A C12A 1.1(3) . . . . ?
C9A C10A C11A C12A 177.73(16) . . . . ?
C10A C11A C12A C13A -0.5(3) . . . . ?
C11A C12A C13A C14A -0.8(3) . . . . ?
C12A C13A C14A C15A 1.4(3) . . . . ?
C13A C14A C15A C10A -0.7(3) . . . . ?
C13A C14A C15A C2A -175.33(16) . . . . ?
C11A C10A C15A C14A -0.5(2) . . . . ?
C9A C10A C15A C14A -177.50(15) . . . . ?
C11A C10A C15A C2A 174.69(14) . . . . ?
C9A C10A C15A C2A -2.3(2) . . . . ?
C3A C2A C15A C14A -132.60(16) . . . . ?
C1A C2A C15A C14A -6.5(2) . . . . ?
C18A C2A C15A C14A 115.33(17) . . . . ?
C3A C2A C15A C10A 52.51(17) . . . . ?
C1A C2A C15A C10A 178.60(14) . . . . ?
C18A C2A C15A C10A -59.56(16) . . . . ?
C35A O9A C16A C9A 147.36(14) . . . . ?
C8A C9A C16A O9A -70.21(16) . . . . ?
C10A C9A C16A O9A 54.16(17) . . . . ?
C19A C9A C16A O9A 171.28(12) . . . . ?
C20A N1A C17A O1A 175.05(15) . . . . ?
C23A N1A C17A O1A 8.6(2) . . . . ?
C20A N1A C17A C18A -3.68(18) . . . . ?
C23A N1A C17A C18A -170.11(13) . . . . ?
O1A C17A C18A C19A -171.89(16) . . . . ?
N1A C17A C18A C19A 6.79(16) . . . . ?
O1A C17A C18A C2A 67.9(2) . . . . ?
N1A C17A C18A C2A -113.40(14) . . . . ?
C3A C2A C18A C17A 65.40(16) . . . . ?
C1A C2A C18A C17A -59.27(17) . . . . ?
C15A C2A C18A C17A 179.27(13) . . . . ?
C3A C2A C18A C19A -52.09(15) . . . . ?
C1A C2A C18A C19A -176.75(13) . . . . ?
C15A C2A C18A C19A 61.79(15) . . . . ?
C17A C18A C19A C20A -7.20(16) . . . . ?
C2A C18A C19A C20A 116.09(13) . . . . ?
C17A C18A C19A C9A -129.52(13) . . . . ?
C2A C18A C19A C9A -6.23(17) . . . . ?
C8A C9A C19A C20A -57.21(15) . . . . ?
C16A C9A C19A C20A 66.68(16) . . . . ?
C10A C9A C19A C20A -170.81(12) . . . . ?
C8A C9A C19A C18A 60.25(15) . . . . ?
C16A C9A C19A C18A -175.86(13) . . . . ?
C10A C9A C19A C18A -53.35(15) . . . . ?
C17A N1A C20A O2A 179.57(15) . . . . ?
C23A N1A C20A O2A -13.8(2) . . . . ?
C17A N1A C20A C19A -1.19(18) . . . . ?
C23A N1A C20A C19A 165.43(13) . . . . ?
C18A C19A C20A O2A -175.44(16) . . . . ?
C9A C19A C20A O2A -54.2(2) . . . . ?
C18A C19A C20A N1A 5.36(17) . . . . ?
C9A C19A C20A N1A 126.58(14) . . . . ?
C27A C22A C23A C24A -2.0(2) . . . . ?
C21A C22A C23A C24A 178.24(17) . . . . ?
C27A C22A C23A N1A 176.78(14) . . . . ?
C21A C22A C23A N1A -3.0(2) . . . . ?
C17A N1A C23A C24A 108.42(17) . . . . ?
C20A N1A C23A C24A -56.8(2) . . . . ?
C17A N1A C23A C22A -70.4(2) . . . . ?
C20A N1A C23A C22A 124.39(17) . . . . ?
C22A C23A C24A C25A 3.2(3) . . . . ?
N1A C23A C24A C25A -175.61(15) . . . . ?
C23A C24A C25A C26A -1.5(3) . . . . ?
C24A C25A C26A C27A -1.3(3) . . . . ?
C24A C25A C26A N2A 178.05(15) . . . . ?
O4A N2A C26A C27A 153.70(17) . . . . ?
O3A N2A C26A C27A -27.0(2) . . . . ?
O4A N2A C26A C25A -25.7(2) . . . . ?
O3A N2A C26A C25A 153.63(17) . . . . ?
C25A C26A C27A C22A 2.5(3) . . . . ?
N2A C26A C27A C22A -176.85(15) . . . . ?
C23A C22A C27A C26A -0.8(2) . . . . ?
C21A C22A C27A C26A 178.96(16) . . . . ?
C1A O5A C28A C29A 171.98(14) . . . . ?
C30A O6A C29A C28A 100.01(17) . . . . ?
O5A C28A C29A O6A -62.47(18) . . . . ?
C29A O6A C30A C31C -164.22(15) . . . . ?
C29A O6A C30A C31A -164.22(15) . . . . ?
C32A O7A C31A C30A -165.83(19) . . . . ?
O6A C30A C31A O7A -165.9(2) . . . . ?
C31A O7A C32A C33A 93.9(4) . . . . ?
C34A O8A C33A C32A -159.0(2) . . . . ?
O7A C32A C33A O8A -170.4(2) . . . . ?
C32C O7C C31C C30A -169.4(11) . . . . ?
O6A C30A C31C O7C 174.8(12) . . . . ?
C31C O7C C32C C33C 142(2) . . . . ?
C34A O8A C33C C32C 176.4(14) . . . . ?
O7C C32C C33C O8A -179.9(11) . . . . ?
C33A O8A C34A C35A -86.09(19) . . . . ?
C33C O8A C34A C35A -86.09(19) . . . . ?
C16A O9A C35A C34A -170.63(14) . . . . ?
O8A C34A C35A O9A 64.54(19) . . . . ?
C28B O5B C1B C2B -152.69(16) . . . . ?
O5B C1B C2B C15B -56.85(17) . . . . ?
O5B C1B C2B C3B 67.57(17) . . . . ?
O5B C1B C2B C18B -174.80(13) . . . . ?
C1B C2B C3B C4B 11.7(2) . . . . ?
C15B C2B C3B C4B 138.20(16) . . . . ?
C18B C2B C3B C4B -111.76(17) . . . . ?
C1B C2B C3B C8B -175.14(13) . . . . ?
C15B C2B C3B C8B -48.63(17) . . . . ?
C18B C2B C3B C8B 61.40(16) . . . . ?
C8B C3B C4B C5B 0.7(2) . . . . ?
C2B C3B C4B C5B 173.44(15) . . . . ?
C3B C4B C5B C6B 1.6(3) . . . . ?
C4B C5B C6B C7B -2.0(3) . . . . ?
C5B C6B C7B C8B 0.3(3) . . . . ?
C6B C7B C8B C3B 1.9(2) . . . . ?
C6B C7B C8B C9B -170.60(15) . . . . ?
C4B C3B C8B C7B -2.4(2) . . . . ?
C2B C3B C8B C7B -175.99(14) . . . . ?
C4B C3B C8B C9B 170.90(14) . . . . ?
C2B C3B C8B C9B -2.67(18) . . . . ?
C7B C8B C9B C16B -7.7(2) . . . . ?
C3B C8B C9B C16B 179.50(13) . . . . ?
C7B C8B C9B C10B -134.55(16) . . . . ?
C3B C8B C9B C10B 52.60(17) . . . . ?
C7B C8B C9B C19B 115.20(16) . . . . ?
C3B C8B C9B C19B -57.64(16) . . . . ?
C8B C9B C10B C15B -50.47(17) . . . . ?
C16B C9B C10B C15B -177.48(14) . . . . ?
C19B C9B C10B C15B 60.07(17) . . . . ?
C8B C9B C10B C11B 132.80(16) . . . . ?
C16B C9B C10B C11B 5.8(2) . . . . ?
C19B C9B C10B C11B -116.67(17) . . . . ?
C15B C10B C11B C12B -0.8(2) . . . . ?
C9B C10B C11B C12B 175.70(15) . . . . ?
C10B C11B C12B C13B 1.2(3) . . . . ?
C11B C12B C13B C14B -0.6(3) . . . . ?
C12B C13B C14B C15B -0.5(3) . . . . ?
C11B C10B C15B C14B -0.2(2) . . . . ?
C9B C10B C15B C14B -177.15(14) . . . . ?
C11B C10B C15B C2B 175.98(14) . . . . ?
C9B C10B C15B C2B -0.94(19) . . . . ?
C13B C14B C15B C10B 0.9(2) . . . . ?
C13B C14B C15B C2B -174.87(15) . . . . ?
C1B C2B C15B C10B 177.31(14) . . . . ?
C3B C2B C15B C10B 50.91(17) . . . . ?
C18B C2B C15B C10B -59.03(16) . . . . ?
C1B C2B C15B C14B -6.7(2) . . . . ?
C3B C2B C15B C14B -133.14(16) . . . . ?
C18B C2B C15B C14B 116.91(16) . . . . ?
C35B O9B C16B C9B 158.43(14) . . . . ?
C8B C9B C16B O9B -67.75(17) . . . . ?
C10B C9B C16B O9B 56.76(17) . . . . ?
C19B C9B C16B O9B 174.16(13) . . . . ?
C20B N1B C17B O1B -177.80(16) . . . . ?
C23B N1B C17B O1B -3.1(2) . . . . ?
C20B N1B C17B C18B 1.84(18) . . . . ?
C23B N1B C17B C18B 176.57(14) . . . . ?
O1B C17B C18B C19B 178.95(16) . . . . ?
N1B C17B C18B C19B -0.67(16) . . . . ?
O1B C17B C18B C2B 59.2(2) . . . . ?
N1B C17B C18B C2B -120.44(14) . . . . ?
C1B C2B C18B C17B -63.11(18) . . . . ?
C15B C2B C18B C17B 173.71(12) . . . . ?
C3B C2B C18B C17B 59.73(16) . . . . ?
C1B C2B C18B C19B -179.67(14) . . . . ?
C15B C2B C18B C19B 57.15(16) . . . . ?
C3B C2B C18B C19B -56.83(16) . . . . ?
C17B C18B C19B C20B -0.58(16) . . . . ?
C2B C18B C19B C20B 120.15(14) . . . . ?
C17B C18B C19B C9B -121.46(14) . . . . ?
C2B C18B C19B C9B -0.74(18) . . . . ?
C8B C9B C19B C20B -59.37(16) . . . . ?
C16B C9B C19B C20B 63.99(18) . . . . ?
C10B C9B C19B C20B -173.18(13) . . . . ?
C8B C9B C19B C18B 57.15(16) . . . . ?
C16B C9B C19B C18B -179.48(14) . . . . ?
C10B C9B C19B C18B -56.65(17) . . . . ?
C17B N1B C20B O2B 177.67(16) . . . . ?
C23B N1B C20B O2B 2.9(3) . . . . ?
C17B N1B C20B C19B -2.23(18) . . . . ?
C23B N1B C20B C19B -176.98(14) . . . . ?
C18B C19B C20B O2B -178.25(16) . . . . ?
C9B C19B C20B O2B -58.3(2) . . . . ?
C18B C19B C20B N1B 1.65(17) . . . . ?
C9B C19B C20B N1B 121.55(14) . . . . ?
C27B C22B C23B C24B -2.6(2) . . . . ?
C21B C22B C23B C24B 177.90(15) . . . . ?
C27B C22B C23B N1B 176.62(14) . . . . ?
C21B C22B C23B N1B -2.9(2) . . . . ?
C20B N1B C23B C24B 107.94(18) . . . . ?
C17B N1B C23B C24B -66.3(2) . . . . ?
C20B N1B C23B C22B -71.3(2) . . . . ?
C17B N1B C23B C22B 114.51(17) . . . . ?
C22B C23B C24B C25B 1.0(3) . . . . ?
N1B C23B C24B C25B -178.15(15) . . . . ?
C23B C24B C25B C26B 1.4(2) . . . . ?
C24B C25B C26B C27B -2.2(3) . . . . ?
C24B C25B C26B N2B 176.31(15) . . . . ?
O3B N2B C26B C25B 13.7(2) . . . . ?
O4B N2B C26B C25B -165.80(16) . . . . ?
O3B N2B C26B C27B -167.69(16) . . . . ?
O4B N2B C26B C27B 12.8(2) . . . . ?
C25B C26B C27B C22B 0.7(2) . . . . ?
N2B C26B C27B C22B -177.87(14) . . . . ?
C23B C22B C27B C26B 1.7(2) . . . . ?
C21B C22B C27B C26B -178.75(14) . . . . ?
C1B O5B C28B C29B 171.75(17) . . . . ?
C30B O6B C29B C28B 97.2(2) . . . . ?
O5B C28B C29B O6B -60.8(2) . . . . ?
C29B O6B C30B C31B -163.49(17) . . . . ?
C32B O7B C31B C30B -167.25(17) . . . . ?
O6B C30B C31B O7B 176.68(16) . . . . ?
C31B O7B C32B C33B 158.16(17) . . . . ?
C34B O8B C33B C32B 157.41(16) . . . . ?
O7B C32B C33B O8B -171.84(15) . . . . ?
C33B O8B C34B C35B -92.32(18) . . . . ?
C16B O9B C35B C34B -177.70(15) . . . . ?
O8B C34B C35B O9B 62.5(2) . . . . ?
