#------------------------------------------------------------------------------
#$Date: 2023-10-12 11:32:20 +0300 (Thu, 12 Oct 2023) $
#$Revision: 286922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107619.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_8107619
loop_
_publ_author_name
'Xu, Lian-Hua'
'Shi, Ju-Mei'
'Wang, Hua-Bin'
'Zhou, Ying'
_publ_section_title
;
 Crystal structure of
 (Z)-N-(4-(4-(4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenoxy)butoxy)phenyl)acetamide,
 C30H31NO8
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              987
_journal_page_last               989
_journal_paper_doi               10.1515/ncrs-2023-0313
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C30 H31 N O8'
_chemical_formula_sum            'C30 H31 N O8'
_chemical_formula_weight         533.56
_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     dual
_cell_angle_alpha                82.199(2)
_cell_angle_beta                 88.113(2)
_cell_angle_gamma                81.617(2)
_cell_formula_units_Z            2
_cell_length_a                   5.21720(10)
_cell_length_b                   9.2878(2)
_cell_length_c                   27.2825(5)
_cell_measurement_reflns_used    4967
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8400
_cell_measurement_theta_min      4.8930
_cell_volume                     1295.66(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -89.00 -57.00   0.50    0.50    --    0.00 -41.00  66.16   64
  2  ω     58.00  84.00   0.50    0.50    --    0.00  19.00  60.00   52
  3  ω    -10.00  31.00   0.50    0.50    --    0.00 -82.00 -60.00   82
  4  ω    -36.00  18.00   0.50    0.50    --    0.00 -41.00  66.16  108
  5  ω    -13.00  29.00   0.50    0.50    --    0.00 -77.00  30.00   84
  6  ω    -18.00  28.00   0.50    0.50    --    0.00  19.00  60.00   92
  7  ω     86.00 123.00   0.50    0.50    --   95.80  30.00 120.00   74
  8  ω     24.00  81.00   0.50    0.50    --   95.80 -61.00 120.00  114
  9  ω      6.00  31.00   0.50    0.50    --   95.80 -15.00 150.00   50
 10  ω     61.00 126.00   0.50    0.50    --   95.80 -82.00-150.00  130
 11  ω    120.00 146.00   0.50    0.50    --   95.80  82.00-120.00   52
 12  ω     17.00  76.00   0.50    0.50    --   95.80 -45.00-180.00  118
 13  ω     40.00 126.00   0.50    0.50    --   95.80 -82.00 120.00  172
 14  ω      7.00 112.00   0.50    0.50    --   95.80 -30.00 -90.00  210
 15  ω     22.00 113.00   0.50    0.50    --   95.80 -45.00 -30.00  182
 16  ω     64.00 125.00   0.50    0.50    --   95.80 -77.00 -30.00  122
 17  ω     74.00 100.00   0.50    0.50    --   95.80 -82.00  60.00   52
 18  ω     71.00 127.00   0.50    0.50    --   95.80 -82.00-180.00  112
 19  ω     79.00 105.00   0.50    0.50    --   95.80  30.00 150.00   52
 20  ω    117.00 163.00   0.50    0.50    --   95.80  30.00 150.00   92
 21  ω     75.00 111.00   0.50    0.50    --   95.80 -82.00 -90.00   72
 22  ω      8.00  61.00   0.50    0.50    --   95.80 -82.00 -90.00  106
 23  ω    130.00 183.00   0.50    0.50    --   95.80  30.00 120.00  106
 24  ω     44.00 119.00   0.50    0.50    --   95.80 -15.00 150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1125865000
_diffrn_orient_matrix_UB_12      -0.1112194000
_diffrn_orient_matrix_UB_13      0.0388326000
_diffrn_orient_matrix_UB_21      -0.0390018000
_diffrn_orient_matrix_UB_22      -0.0944700000
_diffrn_orient_matrix_UB_23      -0.0406651000
_diffrn_orient_matrix_UB_31      0.2736922000
_diffrn_orient_matrix_UB_32      -0.0855437000
_diffrn_orient_matrix_UB_33      0.0093456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11979
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.257
_diffrn_reflns_theta_min         3.270
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0567
_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)+(0.0398P)²+1.9877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3886
_reflns_number_total             5027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0313_suppl_001.cif
_cod_data_source_block           62758
_cod_database_code               8107619
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C21(H21),
 C22(H22), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.702
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
O1 O -0.2463(4) -0.0023(2) 0.96301(7) 0.0277(4) Uani 1 1 d . . . . .
O2 O -0.1298(4) -0.2847(2) 0.97036(7) 0.0286(5) Uani 1 1 d . . . . .
O3 O 0.2348(4) -0.41744(19) 0.90778(7) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.6615(4) -0.3108(2) 0.82303(7) 0.0310(5) Uani 1 1 d . . . . .
O5 O 0.4371(4) 0.05440(19) 0.84172(6) 0.0231(4) Uani 1 1 d . . . . .
O6 O 1.1662(4) 0.5258(2) 0.73476(7) 0.0279(4) Uani 1 1 d . . . . .
O7 O 0.9929(4) 1.6186(2) 0.55657(7) 0.0297(5) Uani 1 1 d . . . . .
O22 O 1.4891(4) 0.9631(2) 0.62570(7) 0.0281(4) Uani 1 1 d . . . . .
N1 N 1.4318(4) 1.5607(2) 0.55658(8) 0.0244(5) Uani 1 1 d . . . . .
H1 H 1.578380 1.596425 0.550256 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2746(5) -0.0239(3) 0.87215(9) 0.0215(6) Uani 1 1 d . . . . .
C2 C 0.0875(5) 0.0427(3) 0.90171(10) 0.0234(6) Uani 1 1 d . . . . .
H2 H 0.056141 0.146321 0.901051 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0532(5) -0.0497(3) 0.93257(9) 0.0223(6) Uani 1 1 d . . . . .
C4 C -0.0003(5) -0.2051(3) 0.93431(10) 0.0235(6) Uani 1 1 d . . . . .
C5 C 0.1857(5) -0.2675(3) 0.90280(10) 0.0219(6) Uani 1 1 d . . . . .
C6 C 0.3259(5) -0.1750(3) 0.87051(9) 0.0220(6) Uani 1 1 d . . . . .
C7 C 0.5421(5) -0.1977(3) 0.83615(10) 0.0236(6) Uani 1 1 d . . . . .
C8 C 0.6052(5) -0.0478(3) 0.81878(9) 0.0224(6) Uani 1 1 d . . . . .
C9 C 0.7969(5) -0.0142(3) 0.78798(9) 0.0229(6) Uani 1 1 d . . . . .
H9 H 0.891216 -0.094957 0.774205 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8852(5) 0.1267(3) 0.77199(9) 0.0228(6) Uani 1 1 d . . . . .
C11 C 0.7777(5) 0.2559(3) 0.79134(10) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.635890 0.253494 0.814047 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8759(5) 0.3856(3) 0.77769(10) 0.0246(6) Uani 1 1 d . . . . .
H12 H 0.802144 0.471463 0.791293 0.030 Uiso 1 1 calc R U . . .
C13 C 1.0817(5) 0.3921(3) 0.74423(9) 0.0225(6) Uani 1 1 d . . . . .
C14 C 1.1866(6) 0.2679(3) 0.72321(10) 0.0253(6) Uani 1 1 d . . . . .
H14 H 1.322742 0.272434 0.699300 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0884(5) 0.1363(3) 0.73784(10) 0.0246(6) Uani 1 1 d . . . . .
H15 H 1.162448 0.050796 0.724084 0.029 Uiso 1 1 calc R U . . .
C16 C 1.3637(6) 0.5457(3) 0.69813(10) 0.0256(6) Uani 1 1 d . . . . .
H16A H 1.302503 0.531913 0.665345 0.031 Uiso 1 1 calc R U . . .
H16B H 1.520220 0.473475 0.706475 0.031 Uiso 1 1 calc R U . . .
C17 C 1.4253(6) 0.7001(3) 0.69714(10) 0.0287(6) Uani 1 1 d . . . . .
H17A H 1.459327 0.717061 0.731224 0.034 Uiso 1 1 calc R U . . .
H17B H 1.273454 0.770966 0.684784 0.034 Uiso 1 1 calc R U . . .
C18 C 1.6598(6) 0.7268(3) 0.66434(11) 0.0295(6) Uani 1 1 d . . . . .
H18A H 1.816376 0.667860 0.680057 0.035 Uiso 1 1 calc R U . . .
H18B H 1.638647 0.692025 0.632183 0.035 Uiso 1 1 calc R U . . .
C19 C 1.7011(6) 0.8862(3) 0.65501(11) 0.0280(6) Uani 1 1 d . . . . .
H19A H 1.704865 0.926550 0.686711 0.034 Uiso 1 1 calc R U . . .
H19B H 1.867400 0.895809 0.637181 0.034 Uiso 1 1 calc R U . . .
C20 C 1.4896(5) 1.1100(3) 0.60982(10) 0.0235(6) Uani 1 1 d . . . . .
C21 C 1.6723(5) 1.1922(3) 0.62316(10) 0.0244(6) Uani 1 1 d . . . . .
H21 H 1.811182 1.147462 0.644216 0.029 Uiso 1 1 calc R U . . .
C22 C 1.6483(5) 1.3416(3) 0.60512(10) 0.0252(6) Uani 1 1 d . . . . .
H22 H 1.772060 1.398509 0.614142 0.030 Uiso 1 1 calc R U . . .
C23 C 1.4474(5) 1.4079(3) 0.57431(10) 0.0228(6) Uani 1 1 d . . . . .
C24 C 1.2690(5) 1.3243(3) 0.56026(10) 0.0242(6) Uani 1 1 d . . . . .
H24 H 1.132897 1.368463 0.538473 0.029 Uiso 1 1 calc R U . . .
C25 C 1.2904(5) 1.1758(3) 0.57822(10) 0.0243(6) Uani 1 1 d . . . . .
H25 H 1.167783 1.118827 0.568798 0.029 Uiso 1 1 calc R U . . .
C26 C 1.2084(6) 1.6553(3) 0.54871(10) 0.0248(6) Uani 1 1 d . . . . .
C27 C 1.2442(6) 1.8105(3) 0.52881(11) 0.0315(7) Uani 1 1 d . . . . .
H27A H 1.274815 1.818099 0.492985 0.047 Uiso 1 1 calc R U . . .
H27B H 1.393119 1.837173 0.544712 0.047 Uiso 1 1 calc R U . . .
H27C H 1.087940 1.877367 0.535799 0.047 Uiso 1 1 calc R U . . .
C28 C -0.3282(6) 0.1532(3) 0.95942(11) 0.0298(6) Uani 1 1 d . . . . .
H28A H -0.381280 0.191415 0.925456 0.045 Uiso 1 1 calc R U . . .
H28B H -0.184447 0.201465 0.968223 0.045 Uiso 1 1 calc R U . . .
H28C H -0.474730 0.172768 0.982135 0.045 Uiso 1 1 calc R U . . .
C29 C -0.2469(6) -0.4043(3) 0.95703(11) 0.0313(7) Uani 1 1 d . . . . .
H29A H -0.274414 -0.390059 0.921233 0.047 Uiso 1 1 calc R U . . .
H29B H -0.413786 -0.407715 0.974409 0.047 Uiso 1 1 calc R U . . .
H29C H -0.132517 -0.496847 0.966345 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2297(7) -0.4855(3) 0.86373(12) 0.0360(7) Uani 1 1 d . . . . .
H30A H 0.119854 -0.420043 0.839158 0.054 Uiso 1 1 calc R U . . .
H30B H 0.159624 -0.578381 0.871656 0.054 Uiso 1 1 calc R U . . .
H30C H 0.406014 -0.504602 0.850280 0.054 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
C3 O1 C28 117.5(2) . .
C4 O2 C29 118.2(2) . .
C5 O3 C30 117.2(2) . .
C1 O5 C8 106.7(2) . .
C13 O6 C16 118.9(2) . .
C20 O22 C19 118.0(2) . .
C23 N1 H1 117.5 . .
C26 N1 H1 117.5 . .
C26 N1 C23 125.1(2) . .
O5 C1 C6 113.1(2) . .
C2 C1 O5 122.3(2) . .
C2 C1 C6 124.6(2) . .
C1 C2 H2 121.8 . .
C1 C2 C3 116.4(2) . .
C3 C2 H2 121.8 . .
O1 C3 C2 123.9(2) . .
O1 C3 C4 114.6(2) . .
C2 C3 C4 121.5(3) . .
O2 C4 C3 115.9(2) . .
O2 C4 C5 123.9(2) . .
C5 C4 C3 120.1(2) . .
O3 C5 C4 117.2(2) . .
O3 C5 C6 123.6(3) . .
C4 C5 C6 119.0(2) . .
C1 C6 C5 118.3(2) . .
C1 C6 C7 106.3(2) . .
C5 C6 C7 135.1(2) . .
O4 C7 C6 131.2(2) . .
O4 C7 C8 124.0(3) . .
C6 C7 C8 104.7(2) . .
O5 C8 C7 109.1(2) . .
C9 C8 O5 124.3(2) . .
C9 C8 C7 126.5(3) . .
C8 C9 H9 114.9 . .
C8 C9 C10 130.3(3) . .
C10 C9 H9 114.9 . .
C11 C10 C9 122.2(2) . .
C15 C10 C9 120.2(2) . .
C15 C10 C11 117.6(2) . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.6(3) . .
C13 C12 H12 119.7 . .
O6 C13 C12 115.0(2) . .
O6 C13 C14 124.9(2) . .
C12 C13 C14 120.1(2) . .
C13 C14 H14 120.6 . .
C13 C14 C15 118.9(3) . .
C15 C14 H14 120.6 . .
C10 C15 C14 122.0(3) . .
C10 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
O6 C16 H16A 110.3 . .
O6 C16 H16B 110.3 . .
O6 C16 C17 107.3(2) . .
H16A C16 H16B 108.5 . .
C17 C16 H16A 110.3 . .
C17 C16 H16B 110.3 . .
C16 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C16 C17 C18 111.8(2) . .
H17A C17 H17B 107.9 . .
C18 C17 H17A 109.2 . .
C18 C17 H17B 109.2 . .
C17 C18 H18A 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C19 C18 C17 113.7(3) . .
C19 C18 H18A 108.8 . .
C19 C18 H18B 108.8 . .
O22 C19 C18 106.7(2) . .
O22 C19 H19A 110.4 . .
O22 C19 H19B 110.4 . .
C18 C19 H19A 110.4 . .
C18 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
O22 C20 C21 124.6(2) . .
O22 C20 C25 115.4(2) . .
C25 C20 C21 120.1(2) . .
C20 C21 H21 120.5 . .
C20 C21 C22 118.9(3) . .
C22 C21 H21 120.5 . .
C21 C22 H22 119.5 . .
C23 C22 C21 121.1(3) . .
C23 C22 H22 119.5 . .
C22 C23 N1 119.1(2) . .
C22 C23 C24 119.6(2) . .
C24 C23 N1 121.3(2) . .
C23 C24 H24 120.1 . .
C25 C24 C23 119.7(3) . .
C25 C24 H24 120.1 . .
C20 C25 C24 120.6(3) . .
C20 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
O7 C26 N1 123.3(2) . .
O7 C26 C27 121.9(3) . .
N1 C26 C27 114.8(2) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O1 C28 H28A 109.5 . .
O1 C28 H28B 109.5 . .
O1 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2 C29 H29A 109.5 . .
O2 C29 H29B 109.5 . .
O2 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O3 C30 H30A 109.5 . .
O3 C30 H30B 109.5 . .
O3 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.347(3) .
O1 C28 1.436(3) .
O2 C4 1.369(3) .
O2 C29 1.436(3) .
O3 C5 1.368(3) .
O3 C30 1.435(3) .
O4 C7 1.232(3) .
O5 C1 1.381(3) .
O5 C8 1.395(3) .
O6 C13 1.367(3) .
O6 C16 1.426(3) .
O7 C26 1.225(3) .
O22 C19 1.430(3) .
O22 C20 1.375(3) .
N1 H1 0.8800 .
N1 C23 1.427(3) .
N1 C26 1.358(4) .
C1 C2 1.376(4) .
C1 C6 1.396(4) .
C2 H2 0.9500 .
C2 C3 1.390(4) .
C3 C4 1.424(4) .
C4 C5 1.390(4) .
C5 C6 1.409(4) .
C6 C7 1.452(4) .
C7 C8 1.489(4) .
C8 C9 1.329(4) .
C9 H9 0.9500 .
C9 C10 1.457(4) .
C10 C11 1.411(4) .
C10 C15 1.393(4) .
C11 H11 0.9500 .
C11 C12 1.378(4) .
C12 H12 0.9500 .
C12 C13 1.389(4) .
C13 C14 1.391(4) .
C14 H14 0.9500 .
C14 C15 1.397(4) .
C15 H15 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.511(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.522(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.513(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.391(4) .
C20 C25 1.388(4) .
C21 H21 0.9500 .
C21 C22 1.396(4) .
C22 H22 0.9500 .
C22 C23 1.384(4) .
C23 C24 1.390(4) .
C24 H24 0.9500 .
C24 C25 1.389(4) .
C25 H25 0.9500 .
C26 C27 1.506(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
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
O1 C3 C4 O2 -7.4(3) . . . .
O1 C3 C4 C5 176.7(2) . . . .
O2 C4 C5 O3 1.8(4) . . . .
O2 C4 C5 C6 -173.5(2) . . . .
O3 C5 C6 C1 -173.9(2) . . . .
O3 C5 C6 C7 -0.8(5) . . . .
O4 C7 C8 O5 -178.5(2) . . . .
O4 C7 C8 C9 -1.1(4) . . . .
O5 C1 C2 C3 -176.5(2) . . . .
O5 C1 C6 C5 175.3(2) . . . .
O5 C1 C6 C7 0.3(3) . . . .
O5 C8 C9 C10 2.3(5) . . . .
O6 C13 C14 C15 177.3(2) . . . .
O6 C16 C17 C18 172.1(2) . . . .
O22 C20 C21 C22 -178.9(3) . . . .
O22 C20 C25 C24 179.2(2) . . . .
N1 C23 C24 C25 179.9(2) . . . .
C1 O5 C8 C7 0.0(3) . . . .
C1 O5 C8 C9 -177.4(3) . . . .
C1 C2 C3 O1 -178.6(2) . . . .
C1 C2 C3 C4 1.7(4) . . . .
C1 C6 C7 O4 178.2(3) . . . .
C1 C6 C7 C8 -0.3(3) . . . .
C2 C1 C6 C5 -3.0(4) . . . .
C2 C1 C6 C7 -178.0(2) . . . .
C2 C3 C4 O2 172.3(2) . . . .
C2 C3 C4 C5 -3.6(4) . . . .
C3 C4 C5 O3 177.3(2) . . . .
C3 C4 C5 C6 2.1(4) . . . .
C4 C5 C6 C1 1.0(4) . . . .
C4 C5 C6 C7 174.2(3) . . . .
C5 C6 C7 O4 4.5(5) . . . .
C5 C6 C7 C8 -174.0(3) . . . .
C6 C1 C2 C3 1.6(4) . . . .
C6 C7 C8 O5 0.2(3) . . . .
C6 C7 C8 C9 177.6(3) . . . .
C7 C8 C9 C10 -174.7(3) . . . .
C8 O5 C1 C2 178.1(2) . . . .
C8 O5 C1 C6 -0.2(3) . . . .
C8 C9 C10 C11 4.2(4) . . . .
C8 C9 C10 C15 -178.1(3) . . . .
C9 C10 C11 C12 176.1(2) . . . .
C9 C10 C15 C14 -177.1(2) . . . .
C10 C11 C12 C13 0.5(4) . . . .
C11 C10 C15 C14 0.6(4) . . . .
C11 C12 C13 O6 -178.2(2) . . . .
C11 C12 C13 C14 1.6(4) . . . .
C12 C13 C14 C15 -2.5(4) . . . .
C13 O6 C16 C17 -177.7(2) . . . .
C13 C14 C15 C10 1.4(4) . . . .
C15 C10 C11 C12 -1.6(4) . . . .
C16 O6 C13 C12 -175.4(2) . . . .
C16 O6 C13 C14 4.8(4) . . . .
C16 C17 C18 C19 169.9(2) . . . .
C17 C18 C19 O22 -67.2(3) . . . .
C19 O22 C20 C21 -4.9(4) . . . .
C19 O22 C20 C25 174.9(2) . . . .
C20 O22 C19 C18 -176.5(2) . . . .
C20 C21 C22 C23 -0.2(4) . . . .
C21 C20 C25 C24 -1.0(4) . . . .
C21 C22 C23 N1 -179.7(3) . . . .
C21 C22 C23 C24 -1.2(4) . . . .
C22 C23 C24 C25 1.6(4) . . . .
C23 N1 C26 O7 0.6(4) . . . .
C23 N1 C26 C27 -178.7(2) . . . .
C23 C24 C25 C20 -0.4(4) . . . .
C25 C20 C21 C22 1.3(4) . . . .
C26 N1 C23 C22 -145.1(3) . . . .
C26 N1 C23 C24 36.5(4) . . . .
C28 O1 C3 C2 6.7(4) . . . .
C28 O1 C3 C4 -173.6(2) . . . .
C29 O2 C4 C3 134.7(3) . . . .
C29 O2 C4 C5 -49.6(4) . . . .
C30 O3 C5 C4 129.3(3) . . . .
C30 O3 C5 C6 -55.7(3) . . . .
