#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:40:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059325.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_7059325
loop_
_publ_author_name
'Fujita, Hikaru'
'Zhang, Yunlong'
'Wu, Zhiyuan'
'Lindsey, Jonathan S.'
_publ_section_title
;
 Chromogenic agents built around a multifunctional double-triazine
 framework for enzymatically triggered cross-linking under physiological
 conditions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3856
_journal_page_last               3867
_journal_paper_doi               10.1039/C9NJ06187H
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H33 N O12'
_chemical_formula_sum            'C31 H33 N O12'
_chemical_formula_weight         611.58
_chemical_name_common            Fujita215-2
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-03-11 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                115.2260(9)
_cell_angle_beta                 101.8176(10)
_cell_angle_gamma                93.6185(11)
_cell_formula_units_Z            1
_cell_length_a                   5.6782(2)
_cell_length_b                   11.7351(4)
_cell_length_c                   12.7603(4)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.3937
_cell_measurement_theta_min      1.9495
_cell_volume                     741.94(4)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21480
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.158
_refine_ls_abs_structure_details
;

Flack x determined using 3151 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0291
_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)+(0.0371P)²+0.1277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                6809
_reflns_number_total             7272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06187h2.cif
_cod_data_source_block           rds698
_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 7059325.cif.

 Adding full bibliography for 7059325.cif.
;
_cod_database_code               7059325
loop_
_space_group_symop_operation_xyz
'x, y, 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 0.2319(2) 0.46645(12) 0.95216(12) 0.0170(3) Uani d . . . 1 . .
O O2 1.1364(3) 0.76865(15) 1.14749(14) 0.0288(4) Uani d . . . 1 . .
O O3 0.5641(3) 0.55220(14) 0.58319(13) 0.0239(3) Uani d . . . 1 . .
O O4 -0.1035(2) 0.31629(12) 0.82558(11) 0.0151(3) Uani d . . . 1 . .
O O5 0.3409(2) 0.32912(13) 1.07916(11) 0.0169(3) Uani d . . . 1 . .
O O6 0.2149(3) 0.42024(17) 1.24762(13) 0.0301(4) Uani d . . . 1 . .
O O7 -0.0997(2) 0.15048(12) 1.04878(11) 0.0163(3) Uani d . . . 1 . .
O O8 0.2216(3) 0.05181(16) 1.06988(15) 0.0315(4) Uani d . . . 1 . .
O O9 -0.3388(2) 0.00801(12) 0.80841(12) 0.0158(3) Uani d . . . 1 . .
O O10 -0.7292(2) 0.03598(13) 0.77239(12) 0.0181(3) Uani d . . . 1 . .
O O11 -0.3508(2) 0.19900(13) 0.58452(12) 0.0178(3) Uani d . . . 1 . .
O O12 -0.7429(3) 0.15487(15) 0.48216(14) 0.0264(3) Uani d . . . 1 . .
N N1 0.4181(3) 0.52253(15) 0.72367(14) 0.0165(3) Uani d . . . 1 . .
C C1 0.2459(3) 0.46595(18) 0.76095(17) 0.0167(3) Uani d . . . 1 . .
H H1 0.09273 0.414219 0.71202 0.02 Uiso calc U . R 1 . .
C C2 0.3368(3) 0.49820(17) 0.87803(16) 0.0154(3) Uani d . . . 1 . .
C C3 0.5708(3) 0.57834(17) 0.92103(17) 0.0157(4) Uani d . . . 1 . .
C C4 0.6180(3) 0.59279(17) 0.82377(17) 0.0161(4) Uani d . . . 1 . .
C C5 0.8299(3) 0.66936(19) 0.83620(18) 0.0192(4) Uani d . . . 1 . .
H H5 0.859961 0.681298 0.770709 0.023 Uiso calc U . R 1 . .
C C6 0.9941(4) 0.72709(19) 0.9475(2) 0.0216(4) Uani d . . . 1 . .
H H6 1.139243 0.780588 0.958967 0.026 Uiso calc U . R 1 . .
C C7 0.9520(4) 0.70875(18) 1.04444(18) 0.0205(4) Uani d . . . 1 . .
C C8 0.7385(4) 0.63584(18) 1.03340(17) 0.0186(4) Uani d . . . 1 . .
H H8 0.70734 0.625351 1.099406 0.022 Uiso calc U . R 1 . .
C C9 0.3937(4) 0.51159(18) 0.60922(17) 0.0180(4) Uani d . . . 1 . .
C C10 0.1477(4) 0.4501(2) 0.52224(18) 0.0232(4) Uani d . . . 1 . .
H H10A 0.149332 0.451056 0.445945 0.035 Uiso calc U . R 1 . .
H H10B 0.022952 0.497679 0.55502 0.035 Uiso calc U . R 1 . .
H H10C 0.110467 0.361637 0.509021 0.035 Uiso calc U . R 1 . .
C C11 1.1535(4) 0.71948(19) 1.23220(18) 0.0211(4) Uani d . . . 1 . .
H H11A 1.13955 0.625316 1.191329 0.025 Uiso calc U . R 1 . .
H H11B 1.019232 0.740509 1.272319 0.025 Uiso calc U . R 1 . .
C C12 1.3969(4) 0.77819(18) 1.32364(17) 0.0197(4) Uani d . . . 1 . .
C C13 1.4607(4) 0.7372(2) 1.4115(2) 0.0274(5) Uani d . . . 1 . .
H H13 1.350881 0.674145 1.413638 0.033 Uiso calc U . R 1 . .
C C14 1.6849(4) 0.7881(2) 1.4962(2) 0.0309(5) Uani d . . . 1 . .
H H14 1.728616 0.758971 1.55536 0.037 Uiso calc U . R 1 . .
C C15 1.8439(4) 0.8808(2) 1.49457(19) 0.0268(4) Uani d . . . 1 . .
H H15 1.996264 0.916025 1.552937 0.032 Uiso calc U . R 1 . .
C C16 1.7814(4) 0.9223(2) 1.4081(2) 0.0267(4) Uani d . . . 1 . .
H H16 1.89062 0.986447 1.407284 0.032 Uiso calc U . R 1 . .
C C17 1.5579(4) 0.8703(2) 1.32165(19) 0.0234(4) Uani d . . . 1 . .
H H17 1.516617 0.898283 1.261509 0.028 Uiso calc U . R 1 . .
C C18 0.1291(3) 0.33811(17) 0.90372(16) 0.0144(3) Uani d . . . 1 . .
H H18 0.237306 0.282399 0.859638 0.017 Uiso calc U . R 1 . .
C C19 0.0974(3) 0.31056(17) 1.00659(16) 0.0143(3) Uani d . . . 1 . .
H H19 -0.000636 0.370491 1.054426 0.017 Uiso calc U . R 1 . .
C C20 -0.0263(3) 0.17290(17) 0.95668(16) 0.0138(3) Uani d . . . 1 . .
H H20 0.08808 0.113868 0.92352 0.017 Uiso calc U . R 1 . .
C C21 -0.2582(3) 0.14414(17) 0.85876(16) 0.0140(3) Uani d . . . 1 . .
H H21 -0.384789 0.191045 0.894723 0.017 Uiso calc U . R 1 . .
C C22 -0.2051(3) 0.18306(17) 0.76460(16) 0.0139(3) Uani d . . . 1 . .
H H22 -0.084971 0.132792 0.725654 0.017 Uiso calc U . R 1 . .
C C23 -0.4313(3) 0.16661(18) 0.67037(16) 0.0164(4) Uani d . . . 1 . .
H H23A -0.51825 0.077217 0.63072 0.02 Uiso calc U . R 1 . .
H H23B -0.543143 0.223801 0.706963 0.02 Uiso calc U . R 1 . .
C C24 0.3766(3) 0.39161(19) 1.19938(17) 0.0190(4) Uani d . . . 1 . .
C C25 0.6435(4) 0.4197(2) 1.2605(2) 0.0258(4) Uani d . . . 1 . .
H H25A 0.712027 0.340683 1.231742 0.039 Uiso calc U . R 1 . .
H H25B 0.665414 0.45491 1.347301 0.039 Uiso calc U . R 1 . .
H H25C 0.727576 0.481987 1.242352 0.039 Uiso calc U . R 1 . .
C C26 0.0351(4) 0.08296(19) 1.09428(17) 0.0195(4) Uani d . . . 1 . .
C C27 -0.0798(4) 0.0565(2) 1.1789(2) 0.0281(5) Uani d . . . 1 . .
H H27A -0.032131 0.130853 1.257887 0.042 Uiso calc U . R 1 . .
H H27B -0.024688 -0.018171 1.185647 0.042 Uiso calc U . R 1 . .
H H27C -0.257857 0.039303 1.148468 0.042 Uiso calc U . R 1 . .
C C28 -0.5822(3) -0.03276(18) 0.77525(16) 0.0158(3) Uani d . . . 1 . .
C C29 -0.6424(4) -0.1710(2) 0.7427(2) 0.0271(4) Uani d . . . 1 . .
H H29A -0.55731 -0.220337 0.682949 0.041 Uiso calc U . R 1 . .
H H29B -0.818959 -0.199636 0.709384 0.041 Uiso calc U . R 1 . .
H H29C -0.590403 -0.183831 0.81445 0.041 Uiso calc U . R 1 . .
C C30 -0.5317(3) 0.18433(18) 0.49072(17) 0.0186(4) Uani d . . . 1 . .
C C31 -0.4324(4) 0.2135(2) 0.40314(19) 0.0253(4) Uani d . . . 1 . .
H H31A -0.436913 0.30318 0.421027 0.038 Uiso calc U . R 1 . .
H H31B -0.531788 0.158112 0.321618 0.038 Uiso calc U . R 1 . .
H H31C -0.263368 0.19846 0.409505 0.038 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2 O1 C18 . . 114.71(14) ?
C7 O2 C11 . . 117.39(15) ?
C18 O4 C22 . . 110.84(13) ?
C24 O5 C19 . . 117.14(14) ?
C26 O7 C20 . . 117.14(15) ?
C28 O9 C21 . . 116.65(13) ?
C30 O11 C23 . . 114.26(14) ?
C9 N1 C4 . . 126.11(16) ?
C9 N1 C1 . . 126.03(16) ?
C4 N1 C1 . . 107.86(15) ?
C2 C1 N1 . . 108.15(16) ?
C2 C1 H1 . . 125.9 ?
N1 C1 H1 . . 125.9 ?
C1 C2 O1 . . 128.61(17) ?
C1 C2 C3 . . 109.57(16) ?
O1 C2 C3 . . 121.81(16) ?
C4 C3 C8 . . 121.32(17) ?
C4 C3 C2 . . 106.55(16) ?
C8 C3 C2 . . 132.12(18) ?
C5 C4 C3 . . 121.28(17) ?
C5 C4 N1 . . 130.83(18) ?
C3 C4 N1 . . 107.87(16) ?
C6 C5 C4 . . 117.26(18) ?
C6 C5 H5 . . 121.4 ?
C4 C5 H5 . . 121.4 ?
C5 C6 C7 . . 121.67(18) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
O2 C7 C8 . . 124.27(18) ?
O2 C7 C6 . . 114.52(17) ?
C8 C7 C6 . . 121.22(18) ?
C7 C8 C3 . . 117.17(18) ?
C7 C8 H8 . . 121.4 ?
C3 C8 H8 . . 121.4 ?
O3 C9 N1 . . 120.63(18) ?
O3 C9 C10 . . 122.84(17) ?
N1 C9 C10 . . 116.52(16) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O2 C11 C12 . . 108.65(16) ?
O2 C11 H11A . . 110.0 ?
C12 C11 H11A . . 110.0 ?
O2 C11 H11B . . 110.0 ?
C12 C11 H11B . . 110.0 ?
H11A C11 H11B . . 108.3 ?
C17 C12 C13 . . 119.38(18) ?
C17 C12 C11 . . 121.89(18) ?
C13 C12 C11 . . 118.73(18) ?
C12 C13 C14 . . 120.2(2) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C15 C14 C13 . . 120.2(2) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C16 C15 C14 . . 119.9(2) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 120.3(2) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C12 C17 C16 . . 120.03(19) ?
C12 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
O1 C18 O4 . . 109.07(14) ?
O1 C18 C19 . . 107.69(14) ?
O4 C18 C19 . . 108.81(14) ?
O1 C18 H18 . . 110.4 ?
O4 C18 H18 . . 110.4 ?
C19 C18 H18 . . 110.4 ?
O5 C19 C20 . . 110.07(14) ?
O5 C19 C18 . . 105.75(13) ?
C20 C19 C18 . . 109.26(14) ?
O5 C19 H19 . . 110.5 ?
C20 C19 H19 . . 110.5 ?
C18 C19 H19 . . 110.5 ?
O7 C20 C19 . . 110.55(14) ?
O7 C20 C21 . . 106.48(14) ?
C19 C20 C21 . . 110.59(14) ?
O7 C20 H20 . . 109.7 ?
C19 C20 H20 . . 109.7 ?
C21 C20 H20 . . 109.7 ?
O9 C21 C20 . . 104.97(13) ?
O9 C21 C22 . . 111.72(14) ?
C20 C21 C22 . . 110.55(14) ?
O9 C21 H21 . . 109.8 ?
C20 C21 H21 . . 109.8 ?
C22 C21 H21 . . 109.8 ?
O4 C22 C23 . . 107.06(14) ?
O4 C22 C21 . . 107.25(14) ?
C23 C22 C21 . . 113.06(14) ?
O4 C22 H22 . . 109.8 ?
C23 C22 H22 . . 109.8 ?
C21 C22 H22 . . 109.8 ?
O11 C23 C22 . . 106.59(14) ?
O11 C23 H23A . . 110.4 ?
C22 C23 H23A . . 110.4 ?
O11 C23 H23B . . 110.4 ?
C22 C23 H23B . . 110.4 ?
H23A C23 H23B . . 108.6 ?
O6 C24 O5 . . 123.57(17) ?
O6 C24 C25 . . 126.12(18) ?
O5 C24 C25 . . 110.31(17) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O8 C26 O7 . . 123.54(18) ?
O8 C26 C27 . . 126.08(18) ?
O7 C26 C27 . . 110.37(17) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O10 C28 O9 . . 122.98(17) ?
O10 C28 C29 . . 125.19(18) ?
O9 C28 C29 . . 111.83(16) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O12 C30 O11 . . 123.32(18) ?
O12 C30 C31 . . 125.66(18) ?
O11 C30 C31 . . 110.99(16) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 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 C2 . 1.375(2) ?
O1 C18 . 1.392(2) ?
O2 C7 . 1.369(2) ?
O2 C11 . 1.417(2) ?
O3 C9 . 1.218(2) ?
O4 C18 . 1.416(2) ?
O4 C22 . 1.431(2) ?
O5 C24 . 1.352(2) ?
O5 C19 . 1.443(2) ?
O6 C24 . 1.195(2) ?
O7 C26 . 1.356(2) ?
O7 C20 . 1.440(2) ?
O8 C26 . 1.200(3) ?
O9 C28 . 1.350(2) ?
O9 C21 . 1.445(2) ?
O10 C28 . 1.203(2) ?
O11 C30 . 1.348(2) ?
O11 C23 . 1.446(2) ?
O12 C30 . 1.196(2) ?
N1 C9 . 1.387(2) ?
N1 C4 . 1.411(2) ?
N1 C1 . 1.415(2) ?
C1 C2 . 1.349(3) ?
C1 H1 . 0.95 ?
C2 C3 . 1.433(3) ?
C3 C4 . 1.397(3) ?
C3 C8 . 1.397(3) ?
C4 C5 . 1.394(3) ?
C5 C6 . 1.380(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.405(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.385(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.503(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.510(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C17 . 1.383(3) ?
C12 C13 . 1.391(3) ?
C13 C14 . 1.392(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.379(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.378(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.398(3) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C19 . 1.520(2) ?
C18 H18 . 1.0 ?
C19 C20 . 1.518(3) ?
C19 H19 . 1.0 ?
C20 C21 . 1.523(2) ?
C20 H20 . 1.0 ?
C21 C22 . 1.530(2) ?
C21 H21 . 1.0 ?
C22 C23 . 1.507(2) ?
C22 H22 . 1.0 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.499(3) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.495(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.489(3) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.498(3) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
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
C9 N1 C1 C2 . . . . 179.58(17) ?
C4 N1 C1 C2 . . . . -0.9(2) ?
N1 C1 C2 O1 . . . . 179.05(16) ?
N1 C1 C2 C3 . . . . 0.7(2) ?
C18 O1 C2 C1 . . . . 46.4(3) ?
C18 O1 C2 C3 . . . . -135.38(17) ?
C1 C2 C3 C4 . . . . -0.2(2) ?
O1 C2 C3 C4 . . . . -178.74(16) ?
C1 C2 C3 C8 . . . . -179.56(19) ?
O1 C2 C3 C8 . . . . 1.9(3) ?
C8 C3 C4 C5 . . . . -2.6(3) ?
C2 C3 C4 C5 . . . . 177.96(17) ?
C8 C3 C4 N1 . . . . 179.11(17) ?
C2 C3 C4 N1 . . . . -0.30(19) ?
C9 N1 C4 C5 . . . . 2.2(3) ?
C1 N1 C4 C5 . . . . -177.33(19) ?
C9 N1 C4 C3 . . . . -179.73(17) ?
C1 N1 C4 C3 . . . . 0.71(19) ?
C3 C4 C5 C6 . . . . 1.9(3) ?
N1 C4 C5 C6 . . . . 179.70(19) ?
C4 C5 C6 C7 . . . . 0.7(3) ?
C11 O2 C7 C8 . . . . 23.1(3) ?
C11 O2 C7 C6 . . . . -157.19(18) ?
C5 C6 C7 O2 . . . . 177.62(18) ?
C5 C6 C7 C8 . . . . -2.7(3) ?
O2 C7 C8 C3 . . . . -178.40(17) ?
C6 C7 C8 C3 . . . . 1.9(3) ?
C4 C3 C8 C7 . . . . 0.7(3) ?
C2 C3 C8 C7 . . . . 179.91(19) ?
C4 N1 C9 O3 . . . . 8.8(3) ?
C1 N1 C9 O3 . . . . -171.72(17) ?
C4 N1 C9 C10 . . . . -170.08(17) ?
C1 N1 C9 C10 . . . . 9.4(3) ?
C7 O2 C11 C12 . . . . 167.29(17) ?
O2 C11 C12 C17 . . . . 3.7(3) ?
O2 C11 C12 C13 . . . . -175.74(19) ?
C17 C12 C13 C14 . . . . -0.2(3) ?
C11 C12 C13 C14 . . . . 179.2(2) ?
C12 C13 C14 C15 . . . . 0.8(4) ?
C13 C14 C15 C16 . . . . -0.6(3) ?
C14 C15 C16 C17 . . . . -0.3(3) ?
C13 C12 C17 C16 . . . . -0.7(3) ?
C11 C12 C17 C16 . . . . 179.95(19) ?
C15 C16 C17 C12 . . . . 0.9(3) ?
C2 O1 C18 O4 . . . . -80.08(18) ?
C2 O1 C18 C19 . . . . 162.00(14) ?
C22 O4 C18 O1 . . . . 174.17(14) ?
C22 O4 C18 C19 . . . . -68.62(17) ?
C24 O5 C19 C20 . . . . -104.43(17) ?
C24 O5 C19 C18 . . . . 137.67(15) ?
O1 C18 C19 O5 . . . . -64.40(17) ?
O4 C18 C19 O5 . . . . 177.51(14) ?
O1 C18 C19 C20 . . . . 177.16(14) ?
O4 C18 C19 C20 . . . . 59.07(17) ?
C26 O7 C20 C19 . . . . -105.35(17) ?
C26 O7 C20 C21 . . . . 134.48(16) ?
O5 C19 C20 O7 . . . . 74.94(17) ?
C18 C19 C20 O7 . . . . -169.35(13) ?
O5 C19 C20 C21 . . . . -167.39(13) ?
C18 C19 C20 C21 . . . . -51.68(18) ?
C28 O9 C21 C20 . . . . 143.07(15) ?
C28 O9 C21 C22 . . . . -97.08(17) ?
O7 C20 C21 O9 . . . . -67.35(16) ?
C19 C20 C21 O9 . . . . 172.51(14) ?
O7 C20 C21 C22 . . . . 172.03(13) ?
C19 C20 C21 C22 . . . . 51.89(18) ?
C18 O4 C22 C23 . . . . -171.32(14) ?
C18 O4 C22 C21 . . . . 67.05(16) ?
O9 C21 C22 O4 . . . . -174.18(14) ?
C20 C21 C22 O4 . . . . -57.67(17) ?
O9 C21 C22 C23 . . . . 68.03(18) ?
C20 C21 C22 C23 . . . . -175.46(15) ?
C30 O11 C23 C22 . . . . 177.49(15) ?
O4 C22 C23 O11 . . . . 65.70(18) ?
C21 C22 C23 O11 . . . . -176.40(14) ?
C19 O5 C24 O6 . . . . 7.7(3) ?
C19 O5 C24 C25 . . . . -171.67(16) ?
C20 O7 C26 O8 . . . . 7.0(3) ?
C20 O7 C26 C27 . . . . -174.05(16) ?
C21 O9 C28 O10 . . . . 9.3(3) ?
C21 O9 C28 C29 . . . . -171.11(16) ?
C23 O11 C30 O12 . . . . 4.5(3) ?
C23 O11 C30 C31 . . . . -177.22(16) ?
