#------------------------------------------------------------------------------
#$Date: 2025-04-22 19:48:50 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105919.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_8105919
loop_
_publ_author_name
'He, Kang'
'Fan, Lin-Lin'
'Wu, Tian-Tai'
'Zhang, Qi-Long'
'Zou, Juan'
_publ_section_title
;
 Crystal structure of
 (4S,4aS,6aR,6bR,12aS,12bR,14aS,14bR)-3,3,6a,6b,9,9,12a-heptamethyloctadecahydro-1H,3H-4,14b-ethanophenanthro[1,2-h]isochromene-1(6bH)-one,
 C30H48O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1005
_journal_page_last               1007
_journal_paper_doi               10.1515/ncrs-2019-0217
_journal_volume                  234
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H48 O2'
_chemical_formula_sum            'C30 H48 O2'
_chemical_formula_weight         440.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8192(12)
_cell_length_b                   16.4915(17)
_cell_length_c                   28.832(3)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.25
_cell_volume                     5144.3(9)
_computing_cell_refinement       'SAINT (Brucker, 2012)[1]'
_computing_data_collection       'APEX2 (Brucker, 2012)[1]'
_computing_data_reduction        'SAINT (Brucker, 2012)[1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0582
_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)+(0.0488P)²+0.5246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5738
_reflns_number_total             9050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0217_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H96 O4'
_cod_original_formula_weight         881.36
_cod_original_formula_moiety         'C30 H48 O2, C30 H48 O2'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5144.4(10)
_cod_database_code               8105919
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C5'(H5'), C9'(H9'), C9(H9), C13'(H13'), C13(H13), C17'(H17'),
 C17(H17), C20(H20), C20'(H20')
2.b Secondary CH2 refined with riding coordinates:
 C1'(H1'A,H1'B), C1(H1A,H1B), C2(H2A,H2B), C2'(H2'A,H2'B), C3'(H3'A,H3'B),
 C3(H3A,H3B), C6'(H6'A,H6'B), C6(H6A,H6B), C7'(H7'A,H7'B), C7(H7A,H7B),
 C11'(H11A,H11B), C11(H11C,H11D), C12'(H12A,H12B), C12(H12C,H12D), C15'(H15A,
 H15B), C15(H15C,H15D), C16'(H16A,H16B), C16(H16C,H16D), C19(H19C,H19D),
 C19'(H19A,H19B), C21'(H21A,H21B), C21(H21C,H21D)
2.c Me refined with riding coordinates:
 C23(H23D,H23E,H23F), C23'(H23A,H23B,H23C), C24'(H24A,H24B,H24C), C24(H24D,
 H24E,H24F), C27'(H27A,H27B,H27C), C27(H27D,H27E,H27F), C29(H29D,H29E,H29F),
 C29'(H29A,H29B,H29C), C30'(H30A,H30B,H30C), C30(H30D,H30E,H30F)
2.d Idealised Me refined as rotating group:
 C25'(H25A,H25B,H25C), C25(H25D,H25E,H25F), C26(H26D,H26E,H26F), C26'(H26A,
 H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
C1' C 0.1559(4) 0.4989(2) 0.88140(14) 0.0488(11) Uani 1 1 d . . . . .
H1'A H 0.0792 0.5226 0.8705 0.059 Uiso 1 1 calc R . . . .
H1'B H 0.1724 0.5207 0.9120 0.059 Uiso 1 1 calc R . . . .
C1 C 0.1376(4) 0.3195(2) 1.11456(15) 0.0543(12) Uani 1 1 d . . . . .
H1A H 0.1410 0.3358 1.1469 0.065 Uiso 1 1 calc R . . . .
H1B H 0.0640 0.3434 1.1011 0.065 Uiso 1 1 calc R . . . .
C2 C 0.1266(5) 0.2274(3) 1.11219(17) 0.0675(14) Uani 1 1 d . . . . .
H2A H 0.1959 0.2029 1.1283 0.081 Uiso 1 1 calc R . . . .
H2B H 0.0512 0.2104 1.1276 0.081 Uiso 1 1 calc R . . . .
C2' C 0.1393(5) 0.4068(2) 0.88525(15) 0.0613(13) Uani 1 1 d . . . . .
H2'A H 0.2125 0.3832 0.8992 0.074 Uiso 1 1 calc R . . . .
H2'B H 0.0694 0.3951 0.9052 0.074 Uiso 1 1 calc R . . . .
C3' C 0.1182(4) 0.3693(3) 0.83825(15) 0.0535(12) Uani 1 1 d . . . . .
H3'A H 0.0399 0.3886 0.8262 0.064 Uiso 1 1 calc R . . . .
H3'B H 0.1120 0.3110 0.8419 0.064 Uiso 1 1 calc R . . . .
C3 C 0.1249(4) 0.1983(3) 1.06231(17) 0.0639(14) Uani 1 1 d . . . . .
H3A H 0.0504 0.2183 1.0475 0.077 Uiso 1 1 calc R . . . .
H3B H 0.1212 0.1395 1.0622 0.077 Uiso 1 1 calc R . . . .
C4 C 0.2373(4) 0.2255(3) 1.03366(16) 0.0524(12) Uani 1 1 d . . . . .
C4' C 0.2192(4) 0.3879(2) 0.80295(14) 0.0406(11) Uani 1 1 d . . . . .
C5 C 0.2504(4) 0.3186(2) 1.03907(13) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.1742 0.3403 1.0256 0.047 Uiso 1 1 calc R . . . .
C5' C 0.2393(4) 0.4812(2) 0.80135(12) 0.0345(10) Uani 1 1 d . . . . .
H5' H 0.1601 0.5028 0.7904 0.041 Uiso 1 1 calc R . . . .
C6' C 0.3327(4) 0.5107(2) 0.76547(13) 0.0402(10) Uani 1 1 d . . . . .
H6'A H 0.4158 0.5015 0.7768 0.048 Uiso 1 1 calc R . . . .
H6'B H 0.3225 0.4803 0.7369 0.048 Uiso 1 1 calc R . . . .
C6 C 0.3527(4) 0.3560(2) 1.00992(14) 0.0438(11) Uani 1 1 d . . . . .
H6A H 0.4320 0.3452 1.0244 0.053 Uiso 1 1 calc R . . . .
H6B H 0.3529 0.3311 0.9794 0.053 Uiso 1 1 calc R . . . .
C7' C 0.3146(4) 0.6005(2) 0.75584(13) 0.0434(11) Uani 1 1 d . . . . .
H7'A H 0.2335 0.6083 0.7422 0.052 Uiso 1 1 calc R . . . .
H7'B H 0.3755 0.6176 0.7332 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3351(4) 0.4465(2) 1.00500(13) 0.0430(11) Uani 1 1 d . . . . .
H7A H 0.2592 0.4565 0.9880 0.052 Uiso 1 1 calc R . . . .
H7B H 0.4028 0.4683 0.9868 0.052 Uiso 1 1 calc R . . . .
C8 C 0.3294(3) 0.4919(2) 1.05125(13) 0.0321(9) Uani 1 1 d . . . . .
C8' C 0.3258(3) 0.6550(2) 0.79896(12) 0.0336(10) Uani 1 1 d . . . . .
C9' C 0.2478(4) 0.6181(2) 0.83938(11) 0.0320(9) Uani 1 1 d . . . . .
H9' H 0.1618 0.6252 0.8295 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2384(4) 0.4474(2) 1.08507(12) 0.0324(10) Uani 1 1 d . . . . .
H9 H 0.1567 0.4554 1.0712 0.039 Uiso 1 1 calc R . . . .
C10' C 0.2604(4) 0.5244(2) 0.84876(13) 0.0351(10) Uani 1 1 d . . . . .
C10 C 0.2522(4) 0.3535(2) 1.08924(13) 0.0389(10) Uani 1 1 d . . . . .
C11' C 0.2590(4) 0.6700(2) 0.88308(12) 0.0422(11) Uani 1 1 d . . . . .
H11A H 0.2086 0.6465 0.9074 0.051 Uiso 1 1 calc R . . . .
H11B H 0.3443 0.6696 0.8935 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2318(4) 0.4929(2) 1.13164(12) 0.0382(10) Uani 1 1 d . . . . .
H11C H 0.1726 0.4660 1.1517 0.046 Uiso 1 1 calc R . . . .
H11D H 0.3120 0.4906 1.1466 0.046 Uiso 1 1 calc R . . . .
C12' C 0.2185(4) 0.7570(2) 0.87486(13) 0.0416(11) Uani 1 1 d . . . . .
H12A H 0.2344 0.7887 0.9026 0.050 Uiso 1 1 calc R . . . .
H12B H 0.1303 0.7581 0.8690 0.050 Uiso 1 1 calc R . . . .
C12 C 0.1941(4) 0.5811(2) 1.12567(13) 0.0378(10) Uani 1 1 d . . . . .
H12C H 0.1958 0.6080 1.1556 0.045 Uiso 1 1 calc R . . . .
H12D H 0.1102 0.5836 1.1139 0.045 Uiso 1 1 calc R . . . .
C13' C 0.2860(3) 0.7952(2) 0.83401(12) 0.0324(10) Uani 1 1 d . . . . .
H13' H 0.3737 0.7908 0.8421 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2806(3) 0.6250(2) 1.09223(12) 0.0312(10) Uani 1 1 d . . . . .
H13 H 0.3633 0.6149 1.1048 0.037 Uiso 1 1 calc R . . . .
C14' C 0.2728(3) 0.7442(2) 0.78856(12) 0.0329(10) Uani 1 1 d . . . . .
C14 C 0.2818(3) 0.5828(2) 1.04363(12) 0.0310(10) Uani 1 1 d . . . . .
C15' C 0.3471(4) 0.7859(2) 0.74933(14) 0.0503(12) Uani 1 1 d . . . . .
H15A H 0.4346 0.7805 0.7560 0.060 Uiso 1 1 calc R . . . .
H15B H 0.3310 0.7577 0.7204 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3694(4) 0.6285(2) 1.00989(13) 0.0418(11) Uani 1 1 d . . . . .
H15C H 0.4542 0.6173 1.0187 0.050 Uiso 1 1 calc R . . . .
H15D H 0.3573 0.6073 0.9788 0.050 Uiso 1 1 calc R . . . .
C16' C 0.3171(4) 0.8758(2) 0.74277(14) 0.0543(13) Uani 1 1 d . . . . .
H16A H 0.3678 0.8983 0.7182 0.065 Uiso 1 1 calc R . . . .
H16B H 0.2310 0.8822 0.7342 0.065 Uiso 1 1 calc R . . . .
C16 C 0.3507(4) 0.7203(2) 1.00882(13) 0.0449(11) Uani 1 1 d . . . . .
H16C H 0.4105 0.7450 0.9882 0.054 Uiso 1 1 calc R . . . .
H16D H 0.2685 0.7329 0.9975 0.054 Uiso 1 1 calc R . . . .
C17' C 0.3426(4) 0.9195(2) 0.78781(15) 0.0435(11) Uani 1 1 d . . . . .
H17' H 0.4284 0.9067 0.7959 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3669(3) 0.7530(2) 1.05743(12) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.4470 0.7328 1.0683 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2703(3) 0.7185(2) 1.09068(12) 0.0304(9) Uani 1 1 d . . . . .
C18' C 0.2641(4) 0.8871(2) 0.82760(13) 0.0334(10) Uani 1 1 d . . . . .
C19 C 0.3042(4) 0.7598(2) 1.13740(13) 0.0420(11) Uani 1 1 d . . . . .
H19C H 0.2304 0.7736 1.1548 0.050 Uiso 1 1 calc R . . . .
H19D H 0.3557 0.7246 1.1562 0.050 Uiso 1 1 calc R . . . .
C19' C 0.3096(4) 0.9387(2) 0.86941(15) 0.0482(12) Uani 1 1 d . . . . .
H19A H 0.2418 0.9513 0.8902 0.058 Uiso 1 1 calc R . . . .
H19B H 0.3733 0.9103 0.8866 0.058 Uiso 1 1 calc R . . . .
C20 C 0.3628(4) 0.8425(2) 1.07029(13) 0.0378(10) Uani 1 1 d . . . . .
H20 H 0.4343 0.8707 1.0571 0.045 Uiso 1 1 calc R . . . .
C20' C 0.3285(4) 1.0114(3) 0.79543(17) 0.0518(12) Uani 1 1 d . . . . .
H20' H 0.3898 1.0408 0.7769 0.062 Uiso 1 1 calc R . . . .
C21' C 0.3617(4) 1.0164(3) 0.84698(17) 0.0625(14) Uani 1 1 d . . . . .
H21A H 0.3249 1.0641 0.8609 0.075 Uiso 1 1 calc R . . . .
H21B H 0.4506 1.0191 0.8510 0.075 Uiso 1 1 calc R . . . .
C21 C 0.3757(4) 0.8373(2) 1.12298(14) 0.0481(11) Uani 1 1 d . . . . .
H21C H 0.3402 0.8849 1.1377 0.058 Uiso 1 1 calc R . . . .
H21D H 0.4620 0.8332 1.1318 0.058 Uiso 1 1 calc R . . . .
C22 C 0.2432(4) 0.8821(2) 1.05344(15) 0.0470(11) Uani 1 1 d . . . . .
C22' C 0.1983(4) 1.0401(3) 0.78307(17) 0.0544(13) Uani 1 1 d . . . . .
C23 C 0.2097(5) 0.2046(3) 0.98266(16) 0.0720(16) Uani 1 1 d . . . . .
H23D H 0.1380 0.2339 0.9726 0.108 Uiso 1 1 calc R . . . .
H23E H 0.2793 0.2193 0.9638 0.108 Uiso 1 1 calc R . . . .
H23F H 0.1948 0.1474 0.9798 0.108 Uiso 1 1 calc R . . . .
C23' C 0.1731(5) 0.3585(3) 0.75561(15) 0.0678(15) Uani 1 1 d . . . . .
H23A H 0.2348 0.3693 0.7325 0.102 Uiso 1 1 calc R . . . .
H23B H 0.1574 0.3012 0.7569 0.102 Uiso 1 1 calc R . . . .
H23C H 0.0982 0.3865 0.7477 0.102 Uiso 1 1 calc R . . . .
C24' C 0.3368(4) 0.3397(3) 0.81432(16) 0.0600(13) Uani 1 1 d . . . . .
H24A H 0.3996 0.3519 0.7918 0.090 Uiso 1 1 calc R . . . .
H24B H 0.3655 0.3543 0.8447 0.090 Uiso 1 1 calc R . . . .
H24C H 0.3188 0.2827 0.8135 0.090 Uiso 1 1 calc R . . . .
C24 C 0.3524(5) 0.1768(3) 1.04778(19) 0.0712(15) Uani 1 1 d . . . . .
H24D H 0.4219 0.1944 1.0296 0.107 Uiso 1 1 calc R . . . .
H24E H 0.3694 0.1856 1.0801 0.107 Uiso 1 1 calc R . . . .
H24F H 0.3380 0.1202 1.0424 0.107 Uiso 1 1 calc R . . . .
C25' C 0.3848(4) 0.5038(3) 0.87230(14) 0.0492(11) Uani 1 1 d . . . . .
H25A H 0.4092 0.5479 0.8920 0.074 Uiso 1 1 calc GR . . . .
H25B H 0.4468 0.4953 0.8490 0.074 Uiso 1 1 calc GR . . . .
H25C H 0.3757 0.4555 0.8905 0.074 Uiso 1 1 calc GR . . . .
C25 C 0.3665(4) 0.3288(2) 1.11789(14) 0.0542(12) Uani 1 1 d . . . . .
H25D H 0.3772 0.3660 1.1431 0.081 Uiso 1 1 calc GR . . . .
H25E H 0.4385 0.3298 1.0985 0.081 Uiso 1 1 calc GR . . . .
H25F H 0.3550 0.2750 1.1299 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.4632(3) 0.4920(2) 1.07159(14) 0.0442(11) Uani 1 1 d . . . . .
H26D H 0.5011 0.4403 1.0661 0.066 Uiso 1 1 calc GR . . . .
H26E H 0.4597 0.5022 1.1043 0.066 Uiso 1 1 calc GR . . . .
H26F H 0.5110 0.5337 1.0568 0.066 Uiso 1 1 calc GR . . . .
C26' C 0.4646(3) 0.6591(2) 0.81171(14) 0.0465(11) Uani 1 1 d . . . . .
H26A H 0.4955 0.6053 0.8167 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.4747 0.6905 0.8395 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.5095 0.6842 0.7868 0.070 Uiso 1 1 calc GR . . . .
C27' C 0.1374(4) 0.7410(2) 0.77235(13) 0.0453(11) Uani 1 1 d . . . . .
H27A H 0.0878 0.7155 0.7958 0.068 Uiso 1 1 calc R . . . .
H27B H 0.1078 0.7951 0.7670 0.068 Uiso 1 1 calc R . . . .
H27C H 0.1321 0.7104 0.7441 0.068 Uiso 1 1 calc R . . . .
C27 C 0.1512(4) 0.5847(2) 1.02128(13) 0.0440(11) Uani 1 1 d . . . . .
H27D H 0.0937 0.5570 1.0411 0.066 Uiso 1 1 calc R . . . .
H27E H 0.1254 0.6400 1.0174 0.066 Uiso 1 1 calc R . . . .
H27F H 0.1539 0.5584 0.9916 0.066 Uiso 1 1 calc R . . . .
C28 C 0.1440(4) 0.7518(2) 1.07785(13) 0.0357(10) Uani 1 1 d . . . . .
C28' C 0.1306(4) 0.9119(3) 0.82084(13) 0.0367(10) Uani 1 1 d . . . . .
C29 C 0.2524(5) 0.9066(3) 1.00260(16) 0.0710(15) Uani 1 1 d . . . . .
H29D H 0.3198 0.9438 0.9987 0.107 Uiso 1 1 calc R . . . .
H29E H 0.2665 0.8593 0.9840 0.107 Uiso 1 1 calc R . . . .
H29F H 0.1768 0.9321 0.9932 0.107 Uiso 1 1 calc R . . . .
C29' C 0.1835(5) 1.0556(3) 0.73178(18) 0.0843(18) Uani 1 1 d . . . . .
H29A H 0.2421 1.0959 0.7221 0.126 Uiso 1 1 calc R . . . .
H29B H 0.1978 1.0063 0.7150 0.126 Uiso 1 1 calc R . . . .
H29C H 0.1012 1.0746 0.7257 0.126 Uiso 1 1 calc R . . . .
C30' C 0.1575(5) 1.1150(3) 0.80956(19) 0.0811(17) Uani 1 1 d . . . . .
H30A H 0.2139 1.1587 0.8035 0.122 Uiso 1 1 calc R . . . .
H30B H 0.0760 1.1303 0.7998 0.122 Uiso 1 1 calc R . . . .
H30C H 0.1569 1.1034 0.8422 0.122 Uiso 1 1 calc R . . . .
C30 C 0.2021(4) 0.9546(3) 1.08161(19) 0.0737(16) Uani 1 1 d . . . . .
H30D H 0.2656 0.9953 1.0812 0.110 Uiso 1 1 calc R . . . .
H30E H 0.1276 0.9765 1.0685 0.110 Uiso 1 1 calc R . . . .
H30F H 0.1868 0.9382 1.1130 0.110 Uiso 1 1 calc R . . . .
O1 O 0.1383(2) 0.82509(17) 1.05705(10) 0.0548(8) Uani 1 1 d . . . . .
O2 O 0.0464(2) 0.71958(17) 1.08627(9) 0.0461(8) Uani 1 1 d . . . . .
O3 O 0.1064(3) 0.97853(17) 0.79499(11) 0.0568(9) Uani 1 1 d . . . . .
O4 O 0.0422(3) 0.87826(17) 0.83700(10) 0.0501(8) Uani 1 1 d . . . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
H1'A C1' H1'B 107.7 . .
C2' C1' H1'A 108.8 . .
C2' C1' H1'B 108.8 . .
C10' C1' H1'A 108.8 . .
C10' C1' H1'B 108.8 . .
C10' C1' C2' 113.8(3) . .
H1A C1 H1B 107.7 . .
C2 C1 H1A 108.8 . .
C2 C1 H1B 108.8 . .
C2 C1 C10 113.8(4) . .
C10 C1 H1A 108.8 . .
C10 C1 H1B 108.8 . .
C1 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C3 C2 C1 111.0(4) . .
C3 C2 H2A 109.4 . .
C3 C2 H2B 109.4 . .
C1' C2' H2'A 109.4 . .
C1' C2' H2'B 109.4 . .
H2'A C2' H2'B 108.0 . .
C3' C2' C1' 111.0(4) . .
C3' C2' H2'A 109.4 . .
C3' C2' H2'B 109.4 . .
C2' C3' H3'A 108.7 . .
C2' C3' H3'B 108.7 . .
C2' C3' C4' 114.2(4) . .
H3'A C3' H3'B 107.6 . .
C4' C3' H3'A 108.7 . .
C4' C3' H3'B 108.7 . .
C2 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C2 C3 C4 114.1(4) . .
H3A C3 H3B 107.6 . .
C4 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
C3 C4 C5 107.9(4) . .
C3 C4 C23 107.2(4) . .
C23 C4 C5 109.6(4) . .
C24 C4 C3 110.3(4) . .
C24 C4 C5 114.6(4) . .
C24 C4 C23 107.0(4) . .
C3' C4' C5' 108.6(3) . .
C3' C4' C23' 107.3(4) . .
C3' C4' C24' 110.3(3) . .
C23' C4' C5' 109.4(3) . .
C23' C4' C24' 107.2(4) . .
C24' C4' C5' 113.7(3) . .
C4 C5 H5 104.2 . .
C4 C5 C10 117.4(3) . .
C6 C5 C4 114.4(3) . .
C6 C5 H5 104.2 . .
C6 C5 C10 110.8(3) . .
C10 C5 H5 104.2 . .
C4' C5' H5' 104.2 . .
C4' C5' C10' 116.5(3) . .
C6' C5' C4' 115.4(3) . .
C6' C5' H5' 104.2 . .
C6' C5' C10' 110.7(3) . .
C10' C5' H5' 104.2 . .
C5' C6' H6'A 109.6 . .
C5' C6' H6'B 109.6 . .
H6'A C6' H6'B 108.1 . .
C7' C6' C5' 110.5(3) . .
C7' C6' H6'A 109.6 . .
C7' C6' H6'B 109.6 . .
C5 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C7 C6 C5 111.1(3) . .
C7 C6 H6A 109.4 . .
C7 C6 H6B 109.4 . .
C6' C7' H7'A 108.7 . .
C6' C7' H7'B 108.7 . .
C6' C7' C8' 114.3(3) . .
H7'A C7' H7'B 107.6 . .
C8' C7' H7'A 108.7 . .
C8' C7' H7'B 108.7 . .
C6 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C6 C7 C8 114.0(3) . .
H7A C7 H7B 107.6 . .
C8 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C7 C8 C9 109.8(3) . .
C7 C8 C14 110.6(3) . .
C7 C8 C26 106.9(3) . .
C9 C8 C14 108.8(3) . .
C26 C8 C9 110.4(3) . .
C26 C8 C14 110.4(3) . .
C7' C8' C9' 109.4(3) . .
C7' C8' C14' 110.9(3) . .
C7' C8' C26' 107.1(3) . .
C9' C8' C14' 107.6(3) . .
C26' C8' C9' 111.4(3) . .
C26' C8' C14' 110.5(3) . .
C8' C9' H9' 104.4 . .
C8' C9' C10' 117.6(3) . .
C10' C9' H9' 104.4 . .
C11' C9' C8' 110.7(3) . .
C11' C9' H9' 104.4 . .
C11' C9' C10' 113.6(3) . .
C8 C9 H9 104.5 . .
C10 C9 C8 116.9(3) . .
C10 C9 H9 104.5 . .
C11 C9 C8 110.1(3) . .
C11 C9 H9 104.5 . .
C11 C9 C10 114.9(3) . .
C1' C10' C5' 107.8(3) . .
C1' C10' C9' 108.1(3) . .
C1' C10' C25' 108.3(3) . .
C5' C10' C9' 106.5(3) . .
C25' C10' C5' 114.4(3) . .
C25' C10' C9' 111.5(3) . .
C1 C10 C5 107.2(3) . .
C1 C10 C9 108.7(3) . .
C5 C10 C9 107.1(3) . .
C25 C10 C1 107.1(3) . .
C25 C10 C5 114.2(3) . .
C25 C10 C9 112.4(3) . .
C9' C11' H11A 109.2 . .
C9' C11' H11B 109.2 . .
H11A C11' H11B 107.9 . .
C12' C11' C9' 112.2(3) . .
C12' C11' H11A 109.2 . .
C12' C11' H11B 109.2 . .
C9 C11 H11C 109.1 . .
C9 C11 H11D 109.1 . .
H11C C11 H11D 107.9 . .
C12 C11 C9 112.3(3) . .
C12 C11 H11C 109.1 . .
C12 C11 H11D 109.1 . .
C11' C12' H12A 109.2 . .
C11' C12' H12B 109.2 . .
C11' C12' C13' 111.9(3) . .
H12A C12' H12B 107.9 . .
C13' C12' H12A 109.2 . .
C13' C12' H12B 109.2 . .
C11 C12 H12C 109.4 . .
C11 C12 H12D 109.4 . .
C11 C12 C13 111.2(3) . .
H12C C12 H12D 108.0 . .
C13 C12 H12C 109.4 . .
C13 C12 H12D 109.4 . .
C12' C13' H13' 104.4 . .
C12' C13' C14' 112.5(3) . .
C12' C13' C18' 115.1(3) . .
C14' C13' H13' 104.4 . .
C18' C13' H13' 104.4 . .
C18' C13' C14' 114.4(3) . .
C12 C13 H13 104.3 . .
C12 C13 C14 111.0(3) . .
C12 C13 C18 116.6(3) . .
C14 C13 H13 104.3 . .
C18 C13 H13 104.3 . .
C18 C13 C14 114.8(3) . .
C13' C14' C8' 107.7(3) . .
C15' C14' C8' 110.9(3) . .
C15' C14' C13' 109.0(3) . .
C27' C14' C8' 111.4(3) . .
C27' C14' C13' 111.1(3) . .
C27' C14' C15' 106.7(3) . .
C13 C14 C8 107.3(3) . .
C15 C14 C8 110.2(3) . .
C15 C14 C13 110.4(3) . .
C27 C14 C8 111.7(3) . .
C27 C14 C13 110.8(3) . .
C27 C14 C15 106.6(3) . .
C14' C15' H15A 108.7 . .
C14' C15' H15B 108.7 . .
H15A C15' H15B 107.6 . .
C16' C15' C14' 114.2(3) . .
C16' C15' H15A 108.7 . .
C16' C15' H15B 108.7 . .
C14 C15 H15C 108.7 . .
C14 C15 H15D 108.7 . .
H15C C15 H15D 107.6 . .
C16 C15 C14 114.4(3) . .
C16 C15 H15C 108.7 . .
C16 C15 H15D 108.7 . .
C15' C16' H16A 110.0 . .
C15' C16' H16B 110.0 . .
H16A C16' H16B 108.4 . .
C17' C16' C15' 108.5(3) . .
C17' C16' H16A 110.0 . .
C17' C16' H16B 110.0 . .
C15 C16 H16C 110.0 . .
C15 C16 H16D 110.0 . .
H16C C16 H16D 108.3 . .
C17 C16 C15 108.6(3) . .
C17 C16 H16C 110.0 . .
C17 C16 H16D 110.0 . .
C16' C17' H17' 105.9 . .
C16' C17' C18' 112.2(3) . .
C16' C17' C20' 125.1(4) . .
C18' C17' H17' 105.9 . .
C18' C17' C20' 100.5(3) . .
C20' C17' H17' 105.9 . .
C16 C17 H17 106.1 . .
C16 C17 C18 111.7(3) . .
C16 C17 C20 124.6(3) . .
C18 C17 H17 106.1 . .
C20 C17 H17 106.1 . .
C20 C17 C18 100.8(3) . .
C13 C18 C19 113.3(3) . .
C17 C18 C13 109.9(3) . .
C17 C18 C19 102.6(3) . .
C28 C18 C13 115.6(3) . .
C28 C18 C17 109.1(3) . .
C28 C18 C19 105.4(3) . .
C13' C18' C19' 113.3(3) . .
C17' C18' C13' 110.4(3) . .
C17' C18' C19' 102.4(3) . .
C28' C18' C13' 115.3(3) . .
C28' C18' C17' 109.9(3) . .
C28' C18' C19' 104.7(3) . .
C18 C19 H19C 110.9 . .
C18 C19 H19D 110.9 . .
H19C C19 H19D 108.9 . .
C21 C19 C18 104.3(3) . .
C21 C19 H19C 110.9 . .
C21 C19 H19D 110.9 . .
C18' C19' H19A 110.9 . .
C18' C19' H19B 110.9 . .
H19A C19' H19B 108.9 . .
C21' C19' C18' 104.2(3) . .
C21' C19' H19A 110.9 . .
C21' C19' H19B 110.9 . .
C17 C20 H20 110.0 . .
C17 C20 C21 100.7(3) . .
C17 C20 C22 111.2(3) . .
C21 C20 H20 110.0 . .
C22 C20 H20 110.0 . .
C22 C20 C21 114.7(3) . .
C17' C20' H20' 110.1 . .
C21' C20' C17' 99.7(3) . .
C21' C20' H20' 110.1 . .
C22' C20' C17' 111.3(4) . .
C22' C20' H20' 110.1 . .
C22' C20' C21' 115.2(4) . .
C19' C21' H21A 110.5 . .
C19' C21' H21B 110.5 . .
C20' C21' C19' 106.1(3) . .
C20' C21' H21A 110.5 . .
C20' C21' H21B 110.5 . .
H21A C21' H21B 108.7 . .
C19 C21 H21C 110.6 . .
C19 C21 H21D 110.6 . .
C20 C21 C19 105.5(3) . .
C20 C21 H21C 110.6 . .
C20 C21 H21D 110.6 . .
H21C C21 H21D 108.8 . .
C29 C22 C20 111.4(4) . .
C30 C22 C20 114.6(4) . .
C30 C22 C29 109.0(4) . .
O1 C22 C20 110.8(3) . .
O1 C22 C29 106.7(4) . .
O1 C22 C30 103.8(3) . .
C29' C22' C20' 112.2(4) . .
C29' C22' C30' 108.9(4) . .
C30' C22' C20' 113.8(4) . .
O3 C22' C20' 110.9(3) . .
O3 C22' C29' 106.0(4) . .
O3 C22' C30' 104.4(4) . .
C4 C23 H23D 109.5 . .
C4 C23 H23E 109.5 . .
C4 C23 H23F 109.5 . .
H23D C23 H23E 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C4' C23' H23A 109.5 . .
C4' C23' H23B 109.5 . .
C4' C23' H23C 109.5 . .
H23A C23' H23B 109.5 . .
H23A C23' H23C 109.5 . .
H23B C23' H23C 109.5 . .
C4' C24' H24A 109.5 . .
C4' C24' H24B 109.5 . .
C4' C24' H24C 109.5 . .
H24A C24' H24B 109.5 . .
H24A C24' H24C 109.5 . .
H24B C24' H24C 109.5 . .
C4 C24 H24D 109.5 . .
C4 C24 H24E 109.5 . .
C4 C24 H24F 109.5 . .
H24D C24 H24E 109.5 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
C10' C25' H25A 109.5 . .
C10' C25' H25B 109.5 . .
C10' C25' H25C 109.5 . .
H25A C25' H25B 109.5 . .
H25A C25' H25C 109.5 . .
H25B C25' H25C 109.5 . .
C10 C25 H25D 109.5 . .
C10 C25 H25E 109.5 . .
C10 C25 H25F 109.5 . .
H25D C25 H25E 109.5 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
C8 C26 H26D 109.5 . .
C8 C26 H26E 109.5 . .
C8 C26 H26F 109.5 . .
H26D C26 H26E 109.5 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C8' C26' H26A 109.5 . .
C8' C26' H26B 109.5 . .
C8' C26' H26C 109.5 . .
H26A C26' H26B 109.5 . .
H26A C26' H26C 109.5 . .
H26B C26' H26C 109.5 . .
C14' C27' H27A 109.5 . .
C14' C27' H27B 109.5 . .
C14' C27' H27C 109.5 . .
H27A C27' H27B 109.5 . .
H27A C27' H27C 109.5 . .
H27B C27' H27C 109.5 . .
C14 C27 H27D 109.5 . .
C14 C27 H27E 109.5 . .
C14 C27 H27F 109.5 . .
H27D C27 H27E 109.5 . .
H27D C27 H27F 109.5 . .
H27E C27 H27F 109.5 . .
O1 C28 C18 118.2(4) . .
O2 C28 C18 125.4(4) . .
O2 C28 O1 116.3(3) . .
O3 C28' C18' 118.4(4) . .
O4 C28' C18' 125.8(4) . .
O4 C28' O3 115.8(4) . .
C22 C29 H29D 109.5 . .
C22 C29 H29E 109.5 . .
C22 C29 H29F 109.5 . .
H29D C29 H29E 109.5 . .
H29D C29 H29F 109.5 . .
H29E C29 H29F 109.5 . .
C22' C29' H29A 109.5 . .
C22' C29' H29B 109.5 . .
C22' C29' H29C 109.5 . .
H29A C29' H29B 109.5 . .
H29A C29' H29C 109.5 . .
H29B C29' H29C 109.5 . .
C22' C30' H30A 109.5 . .
C22' C30' H30B 109.5 . .
C22' C30' H30C 109.5 . .
H30A C30' H30B 109.5 . .
H30A C30' H30C 109.5 . .
H30B C30' H30C 109.5 . .
C22 C30 H30D 109.5 . .
C22 C30 H30E 109.5 . .
C22 C30 H30F 109.5 . .
H30D C30 H30E 109.5 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
C28 O1 C22 124.5(3) . .
C28' O3 C22' 124.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1' H1'A 0.9700 .
C1' H1'B 0.9700 .
C1' C2' 1.533(5) .
C1' C10' 1.530(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.525(6) .
C1 C10 1.544(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.516(6) .
C2' H2'A 0.9700 .
C2' H2'B 0.9700 .
C2' C3' 1.507(6) .
C3' H3'A 0.9700 .
C3' H3'B 0.9700 .
C3' C4' 1.524(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.537(6) .
C4 C5 1.551(5) .
C4 C23 1.540(6) .
C4 C24 1.537(6) .
C4' C5' 1.556(5) .
C4' C23' 1.532(5) .
C4' C24' 1.535(6) .
C5 H5 0.9800 .
C5 C6 1.520(5) .
C5 C10 1.557(5) .
C5' H5' 0.9800 .
C5' C6' 1.525(5) .
C5' C10' 1.558(5) .
C6' H6'A 0.9700 .
C6' H6'B 0.9700 .
C6' C7' 1.518(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.512(5) .
C7' H7'A 0.9700 .
C7' H7'B 0.9700 .
C7' C8' 1.539(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.531(5) .
C8 C9 1.568(5) .
C8 C14 1.599(5) .
C8 C26 1.562(5) .
C8' C9' 1.562(5) .
C8' C14' 1.607(5) .
C8' C26' 1.547(5) .
C9' H9' 0.9800 .
C9' C10' 1.576(5) .
C9' C11' 1.528(5) .
C9 H9 0.9800 .
C9 C10 1.561(5) .
C9 C11 1.540(5) .
C10' C25' 1.545(5) .
C10 C25 1.542(6) .
C11' H11A 0.9700 .
C11' H11B 0.9700 .
C11' C12' 1.519(5) .
C11 H11C 0.9700 .
C11 H11D 0.9700 .
C11 C12 1.520(5) .
C12' H12A 0.9700 .
C12' H12B 0.9700 .
C12' C13' 1.522(5) .
C12 H12C 0.9700 .
C12 H12D 0.9700 .
C12 C13 1.527(5) .
C13' H13' 0.9800 .
C13' C14' 1.564(5) .
C13' C18' 1.545(5) .
C13 H13 0.9800 .
C13 C14 1.565(5) .
C13 C18 1.545(5) .
C14' C15' 1.548(5) .
C14' C27' 1.538(5) .
C14 C15 1.554(5) .
C14 C27 1.553(5) .
C15' H15A 0.9700 .
C15' H15B 0.9700 .
C15' C16' 1.529(5) .
C15 H15C 0.9700 .
C15 H15D 0.9700 .
C15 C16 1.527(5) .
C16' H16A 0.9700 .
C16' H16B 0.9700 .
C16' C17' 1.511(6) .
C16 H16C 0.9700 .
C16 H16D 0.9700 .
C16 C17 1.512(5) .
C17' H17' 0.9800 .
C17' C18' 1.524(5) .
C17' C20' 1.538(6) .
C17 H17 0.9800 .
C17 C18 1.528(5) .
C17 C20 1.523(5) .
C18 C19 1.554(5) .
C18 C28 1.519(5) .
C18' C19' 1.555(5) .
C18' C28' 1.514(6) .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C19 C21 1.550(5) .
C19' H19A 0.9700 .
C19' H19B 0.9700 .
C19' C21' 1.542(6) .
C20 H20 0.9800 .
C20 C21 1.528(5) .
C20 C22 1.528(6) .
C20' H20' 0.9800 .
C20' C21' 1.531(6) .
C20' C22' 1.529(6) .
C21' H21A 0.9700 .
C21' H21B 0.9700 .
C21 H21C 0.9700 .
C21 H21D 0.9700 .
C22 C29 1.524(6) .
C22 C30 1.513(6) .
C22 O1 1.478(5) .
C22' C29' 1.509(6) .
C22' C30' 1.518(6) .
C22' O3 1.462(5) .
C23 H23D 0.9600 .
C23 H23E 0.9600 .
C23 H23F 0.9600 .
C23' H23A 0.9600 .
C23' H23B 0.9600 .
C23' H23C 0.9600 .
C24' H24A 0.9600 .
C24' H24B 0.9600 .
C24' H24C 0.9600 .
C24 H24D 0.9600 .
C24 H24E 0.9600 .
C24 H24F 0.9600 .
C25' H25A 0.9600 .
C25' H25B 0.9600 .
C25' H25C 0.9600 .
C25 H25D 0.9600 .
C25 H25E 0.9600 .
C25 H25F 0.9600 .
C26 H26D 0.9600 .
C26 H26E 0.9600 .
C26 H26F 0.9600 .
C26' H26A 0.9600 .
C26' H26B 0.9600 .
C26' H26C 0.9600 .
C27' H27A 0.9600 .
C27' H27B 0.9600 .
C27' H27C 0.9600 .
C27 H27D 0.9600 .
C27 H27E 0.9600 .
C27 H27F 0.9600 .
C28 O1 1.351(4) .
C28 O2 1.206(4) .
C28' O3 1.353(5) .
C28' O4 1.200(4) .
C29 H29D 0.9600 .
C29 H29E 0.9600 .
C29 H29F 0.9600 .
C29' H29A 0.9600 .
C29' H29B 0.9600 .
C29' H29C 0.9600 .
C30' H30A 0.9600 .
C30' H30B 0.9600 .
C30' H30C 0.9600 .
C30 H30D 0.9600 .
C30 H30E 0.9600 .
C30 H30F 0.9600 .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{a51dcd0b-1ce8-4f4a-91e0-4e4870e3c8ae} y y y
{748b1c3b-9ff8-4985-b951-a9cba21187b7} ? ? ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{748b1c3b-9ff8-4985-b951-a9cba21187b7} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
