#------------------------------------------------------------------------------
#$Date: 2022-06-07 10:07:50 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562172.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_1562172
loop_
_publ_author_name
'Hou, Min'
'Xu, Mengmeng'
'Yang, Baochao'
'He, Haibing'
'Gao, Shuanhu'
_publ_section_title
;
 Construction of polycyclic structures with vicinal all-carbon quaternary
 stereocenters via an enantioselective photoenolization/Diels-Alder
 reaction.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7575
_journal_page_last               7582
_journal_paper_doi               10.1039/d1sc00883h
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H24 O4'
_chemical_formula_sum            'C18 H24 O4'
_chemical_formula_weight         304.37
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.004(2)
_cell_angle_beta                 106.600(2)
_cell_angle_gamma                96.185(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0882(2)
_cell_length_b                   11.6472(2)
_cell_length_c                   14.4851(3)
_cell_measurement_reflns_used    25453
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      4.4930
_cell_volume                     1577.07(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  66.00   1.00    1.00    --    0.00  57.00-120.00   26
  2  ω     59.00  86.00   1.00    1.00    --    0.00  38.00 150.00   27
  3  ω    -31.00  25.00   1.00    1.00    --    0.00  82.00-180.00   56
  4  ω    -62.00  23.00   1.00    1.00    --    0.00 -57.00-180.00   85
  5  ω     24.00  50.00   1.00    1.00    --    0.00  82.00 -90.00   26
  6  ω    -30.00   1.00   1.00    1.00    --    0.00  82.00 -90.00   31
  7  ω     51.00  88.00   1.00    1.00    --    0.00  82.00 -90.00   37
  8  ω     44.00  87.00   1.00    1.00    --    0.00  82.00-180.00   43
  9  ω    -16.00  18.00   1.00    1.00    --    0.00 -38.00 120.00   34
 10  ω     42.00  67.00   1.00    1.00    --    0.00  57.00-180.00   25
 11  ω    -23.00  42.00   1.00    1.00    --    0.00  19.00   0.00   65
 12  ω    -54.00 -28.00   1.00    1.00    --    0.00 -38.00 120.00   26
 13  ω    -17.00  34.00   1.00    1.00    --    0.00  38.00 150.00   51
 14  ω    -19.00  81.00   1.00    1.00    --    0.00  38.00  30.00  100
 15  ω    -23.00  22.00   1.00    1.00    --    0.00  57.00-120.00   45
 16  ω    -21.00  11.00   1.00    1.00    --    0.00  57.00-180.00   32
 17  ω     65.00 183.00   1.00    1.00    --   95.80  77.00  71.57  118
 18  ω    128.00 185.00   1.00    1.00    --   95.80  64.00-103.40   57
 19  ω    115.00 185.00   1.00    1.00    --   95.80  79.00   8.78   70
 20  ω     71.00  97.00   1.00    1.00    --   95.80  64.00-103.40   26
 21  ω     66.00 127.00   1.00    1.00    --   95.80 -82.00  60.00   61
 22  ω    159.00 185.00   1.00    1.00    --   95.80  76.00 -13.91   26
 23  ω     64.00  90.00   1.00    1.00    --   95.80  79.00   8.78   26
 24  ω     63.00  90.00   1.00    1.00    --   95.80  82.00 -60.00   27
 25  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 -30.00   26
 26  ω     77.00 103.00   1.00    1.00    --   95.80  45.00 -60.00   26
 27  ω     78.00 105.00   1.00    1.00    --   95.80  45.00  60.00   27
 28  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 29  ω     65.00 148.00   1.00    1.00    --   95.80  77.00 150.00   83
 30  ω    150.00 176.00   1.00    1.00    --   95.80  77.00 150.00   26
 31  ω     76.00 141.00   1.00    1.00    --   95.80  42.00 -35.13   65
 32  ω     63.00 184.00   1.00    1.00    --   95.80  82.00-150.00  121
 33  ω    140.00 166.00   1.00    1.00    --   95.80  61.00  60.00   26
 34  ω     66.00  92.00   1.00    1.00    --   95.80  76.00 -13.91   26
 35  ω     71.00 122.00   1.00    1.00    --   95.80  61.00  60.00   51
 36  ω     33.00  74.00   1.00    1.00    --   95.80 -82.00 -30.00   41
 37  ω      6.00 127.00   1.00    1.00    --   95.80 -82.00 -90.00  121
 38  ω     70.00 181.00   1.00    1.00    --   95.80  63.00  98.56  111
 39  ω     63.00 182.00   1.00    1.00    --   95.80  81.00-168.23  119
 40  ω     83.00 127.00   1.00    1.00    --   95.80 -82.00 -30.00   44
 41  ω     75.00 158.00   1.00    1.00    --   95.80  45.00   0.00   83
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 43  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 44  ω      9.00 114.00   1.00    1.00    --   95.80 -77.00 150.00  105
 45  ω     66.00  97.00   1.00    1.00    --   95.80  77.00 120.00   31
 46  ω     75.00 100.00   1.00    1.00    --   95.80  45.00 -90.00   25
 47  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 48  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 49  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 50  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 51  ω     64.00  90.00   1.00    1.00    --   95.80  82.00-180.00   26
 52  ω     64.00  89.00   1.00    1.00    --   95.80  80.00 108.00   25
 53  ω     65.00 185.00   1.00    1.00    --   95.80  77.00   0.00  120
 54  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 55  ω     88.00 113.00   1.00    1.00    --   95.80 -82.00 120.00   25
 56  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 57  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 58  ω     47.00  84.00   1.00    1.00    --   95.80 -82.00 120.00   37
 59  ω     66.00 185.00   1.00    1.00    --   95.80  75.00 136.86  119
 60  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 150.00   26
 61  ω     58.00  83.00   1.00    1.00    --   95.80 -82.00-180.00   25
 62  ω     97.00 125.00   1.00    1.00    --   95.80 -82.00-180.00   28
 63  ω     70.00  96.00   1.00    1.00    --   95.80  63.00-171.65   26
 64  ω    145.00 185.00   1.00    1.00    --   95.80  42.00 -35.13   40
 65  ω     70.00 103.00   1.00    1.00    --   95.80  63.00 -12.59   33
 66  ω     76.00 134.00   1.00    1.00    --   95.80  36.00 -59.88   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0656955000
_diffrn_orient_matrix_UB_12      -0.0150937000
_diffrn_orient_matrix_UB_13      0.1059733000
_diffrn_orient_matrix_UB_21      -0.0177254000
_diffrn_orient_matrix_UB_22      -0.1349610000
_diffrn_orient_matrix_UB_23      -0.0403258000
_diffrn_orient_matrix_UB_31      0.1467693000
_diffrn_orient_matrix_UB_32      0.0164657000
_diffrn_orient_matrix_UB_33      -0.0128351000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36802
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.520
_diffrn_reflns_theta_min         3.925
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 4906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0353
_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)+(0.0528P)²+0.1658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                11303
_reflns_number_total             11615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00883h2.cif
_cod_data_source_block           exp_937
_cod_depositor_comments
;
Adding full bibliography for 1562171--1562180.cif.

2022-05-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H96 O16'
_cod_original_formula_weight         1217.48
_cod_original_formula_moiety         '4(C18 H24 O4)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1577.06(6)
_cod_database_code               1562172
_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_max   0.881
_shelx_estimated_absorpt_t_min   0.802
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C46(H46), C68(H68), C10(H10), C60(H60), C44(H44), C19(H19), C25(H25), C8(H8A)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C48(H48A,H48B), C47(H47A,H47B), C23(H23A,H23B),
 C49(H49A,H49B), C43(H43A,H43B), C61(H61A,H61B), C32(H32A,H32B), C57(H57A,H57B),
  C50(H50A,H50B), C20(H20A,H20B), C21(H21A,H21B), C58(H58A,H58B), C59(H59A,
 H59B), C13(H13A,H13B), C11(H11A,H11B), C69(H69A,H69B), C22(H22A,H22B),
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C28(H28), C64(H64), C40(H40), C65(H65), C3(H3A), C39(H39), C29(H29)
2.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C72(H72A,H72B,H72C), C53(H53A,H53B,H53C), C36(H36A,H36B,
 H36C), C34(H34A,H34B,H34C), C52(H52A,H52B,H52C), C16(H16A,H16B,H16C), C15(H15A,
 H15B,H15C), C71(H71A,H71B,H71C), C18(H18A,H18B,H18C), C35(H35A,H35B,H35C),
 C02G(H02A,H02B,H02C)
2.e Idealised tetrahedral OH refined as rotating group:
 O15(H15), O3(H3), O8(H8)
;
_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 2.452
_oxdiff_exptl_absorpt_empirical_full_min 0.522
loop_
_space_group_symop_operation_xyz
'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
O6 O 0.61407(18) -0.07901(14) 0.07918(12) 0.0211(3) Uani 1 1 d . . . . .
O15 O 0.62407(18) 0.57993(14) -0.13849(12) 0.0217(3) Uani 1 1 d . . . . .
H15 H 0.613775 0.558009 -0.197748 0.033 Uiso 1 1 calc GR . . . .
O9 O 0.57724(18) 0.55158(14) 0.44663(11) 0.0195(3) Uani 1 1 d . . . . .
O3 O 0.37148(17) -0.29947(14) 0.38589(12) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.428727 -0.238111 0.400571 0.029 Uiso 1 1 calc GR . . . .
O8 O 0.52390(18) 0.31323(14) 0.33710(11) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.545813 0.383757 0.365429 0.031 Uiso 1 1 calc GR . . . .
O12 O 0.64870(19) 0.52843(15) 0.66153(12) 0.0233(4) Uani 1 1 d . . . . .
O13 O 0.40848(18) 0.61566(15) -0.03818(12) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.3787(2) -0.06290(15) 0.76381(12) 0.0266(4) Uani 1 1 d . . . . .
O11 O 0.66224(18) 1.04948(14) 0.50623(12) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.26615(18) -0.48180(14) 0.48072(12) 0.0234(4) Uani 1 1 d . . . . .
O4 O 0.3005(2) -0.10766(16) 0.26795(12) 0.0266(4) Uani 1 1 d . . . . .
O5 O 0.79480(18) 0.38499(15) 0.29582(14) 0.0281(4) Uani 1 1 d . . . . .
O10 O 0.6822(2) 0.61403(15) 0.28548(11) 0.0251(4) Uani 1 1 d . . . . .
O14 O 0.16881(18) 0.18983(15) -0.31079(13) 0.0256(4) Uani 1 1 d . . . . .
O16 O 0.86874(18) 0.45392(15) -0.16599(12) 0.0240(4) Uani 1 1 d . . . . .
O7 O 0.19612(19) 0.28190(17) 0.26015(13) 0.0311(4) Uani 1 1 d . . . . .
C41 C 0.6626(2) 0.9443(2) 0.44507(16) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.3530(2) -0.1720(2) 0.69945(16) 0.0202(5) Uani 1 1 d . . . . .
C46 C 0.7094(2) 0.63269(19) 0.47958(16) 0.0177(4) Uani 1 1 d . . . . .
H46 H 0.775575 0.591422 0.453733 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3184(2) -0.1681(2) 0.59890(16) 0.0179(4) Uani 1 1 d . . . . .
C51 C 0.7383(3) 0.5451(2) 0.62260(15) 0.0195(5) Uani 1 1 d . . . . .
C63 C 0.2195(3) 0.2991(2) -0.24609(16) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.3591(3) -0.2789(2) 0.72749(17) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.383105 -0.280091 0.794209 0.027 Uiso 1 1 calc R . . . .
C68 C 0.5835(2) 0.4802(2) -0.10164(16) 0.0176(4) Uani 1 1 d . . . . .
H68 H 0.606724 0.508382 -0.029756 0.021 Uiso 1 1 calc R . . . .
C67 C 0.4265(2) 0.43912(19) -0.14213(15) 0.0163(4) Uani 1 1 d . . . . .
C31 C 0.5703(2) 0.1030(2) 0.15790(15) 0.0171(4) Uani 1 1 d . . . . .
C28 C 0.8568(3) 0.2011(2) 0.22120(18) 0.0232(5) Uani 1 1 d . . . . .
H28 H 0.951970 0.233096 0.243226 0.028 Uiso 1 1 calc R . . . .
C10 C 0.2529(2) -0.27515(19) 0.41908(15) 0.0166(4) Uani 1 1 d . . . . .
H10 H 0.175389 -0.341227 0.382996 0.020 Uiso 1 1 calc R . . . .
C27 C 0.7605(3) 0.2691(2) 0.24314(17) 0.0211(5) Uani 1 1 d . . . . .
C62 C 0.3667(2) 0.3333(2) -0.21261(15) 0.0169(4) Uani 1 1 d . . . . .
C26 C 0.6159(2) 0.2207(2) 0.21089(16) 0.0179(4) Uani 1 1 d . . . . .
C33 C 0.2737(2) 0.3262(2) 0.22093(17) 0.0227(5) Uani 1 1 d . . . . .
C64 C 0.1347(2) 0.3724(2) -0.21333(17) 0.0211(5) Uani 1 1 d . . . . .
H64 H 0.037556 0.350037 -0.237410 0.025 Uiso 1 1 calc R . . . .
C60 C 0.6097(2) 0.30544(19) -0.22662(15) 0.0170(4) Uani 1 1 d . . . . .
H60 H 0.616605 0.357883 -0.271133 0.020 Uiso 1 1 calc R . . . .
C44 C 0.6981(2) 0.7573(2) 0.64120(16) 0.0174(4) Uani 1 1 d . . . . .
H44 H 0.598944 0.722776 0.624827 0.021 Uiso 1 1 calc R . . . .
C45 C 0.7702(2) 0.66360(19) 0.59408(15) 0.0168(4) Uani 1 1 d . . . . .
C19 C 0.3203(2) 0.1195(2) 0.16273(16) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.327242 0.109768 0.229583 0.022 Uiso 1 1 calc R . . . .
C7 C 0.3160(3) -0.0497(2) 0.57189(16) 0.0203(5) Uani 1 1 d . . . . .
H7A H 0.400973 0.003949 0.614482 0.024 Uiso 1 1 calc R . . . .
H7B H 0.237235 -0.017672 0.586168 0.024 Uiso 1 1 calc R . . . .
C40 C 0.6394(3) 0.9278(2) 0.34412(17) 0.0218(5) Uani 1 1 d . . . . .
H40 H 0.620557 0.990293 0.313639 0.026 Uiso 1 1 calc R . . . .
C37 C 0.6928(2) 0.7401(2) 0.43580(16) 0.0177(4) Uani 1 1 d . . . . .
C42 C 0.6865(2) 0.8494(2) 0.49169(16) 0.0176(4) Uani 1 1 d . . . . .
C65 C 0.1954(2) 0.4799(2) -0.14401(17) 0.0206(5) Uani 1 1 d . . . . .
H65 H 0.138602 0.529346 -0.122286 0.025 Uiso 1 1 calc R . . . .
C9 C 0.2044(2) -0.1615(2) 0.39187(15) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.2943(2) -0.3831(2) 0.55670(16) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.3294(3) -0.3849(2) 0.65587(18) 0.0231(5) Uani 1 1 d . . . . .
H3A H 0.333096 -0.456779 0.674765 0.028 Uiso 1 1 calc R . . . .
C25 C 0.5150(2) 0.3002(2) 0.23493(16) 0.0174(4) Uani 1 1 d . . . . .
H25 H 0.543492 0.378711 0.224620 0.021 Uiso 1 1 calc R . . . .
C14 C 0.2583(3) 0.0651(2) 0.43850(17) 0.0223(5) Uani 1 1 d . . . . .
H14A H 0.317458 0.132616 0.489152 0.027 Uiso 1 1 calc R . . . .
H14B H 0.272152 0.071712 0.376016 0.027 Uiso 1 1 calc R . . . .
C48 C 0.9216(3) 0.8287(2) 0.78986(18) 0.0273(6) Uani 1 1 d . . . . .
H48A H 0.945336 0.904173 0.774362 0.033 Uiso 1 1 calc R . . . .
H48B H 0.957190 0.839333 0.861169 0.033 Uiso 1 1 calc R . . . .
C38 C 0.6726(2) 0.7252(2) 0.33339(16) 0.0196(5) Uani 1 1 d . . . . .
C66 C 0.3391(2) 0.5125(2) -0.10789(16) 0.0180(4) Uani 1 1 d . . . . .
C47 C 0.7616(3) 0.7916(2) 0.75495(16) 0.0212(5) Uani 1 1 d . . . . .
H47A H 0.720269 0.856631 0.781229 0.025 Uiso 1 1 calc R . . . .
H47B H 0.737606 0.724508 0.781328 0.025 Uiso 1 1 calc R . . . .
C55 C 0.6698(2) 0.3807(2) -0.11928(15) 0.0177(4) Uani 1 1 d . . . . .
C23 C 0.3367(3) 0.2735(2) 0.06416(17) 0.0237(5) Uani 1 1 d . . . . .
H23A H 0.362152 0.357462 0.068400 0.028 Uiso 1 1 calc R . . . .
H23B H 0.396549 0.231326 0.033154 0.028 Uiso 1 1 calc R . . . .
C1 C 0.2874(2) -0.2742(2) 0.52776(16) 0.0181(4) Uani 1 1 d . . . . .
C30 C 0.6697(2) 0.0361(2) 0.13441(15) 0.0180(4) Uani 1 1 d . . . . .
C39 C 0.6442(3) 0.8176(2) 0.28805(16) 0.0223(5) Uani 1 1 d . . . . .
H39 H 0.628263 0.806547 0.220217 0.027 Uiso 1 1 calc R . . . .
C49 C 0.9919(3) 0.7363(2) 0.74076(18) 0.0275(5) Uani 1 1 d . . . . .
H49A H 0.979200 0.663992 0.763461 0.033 Uiso 1 1 calc R . . . .
H49B H 1.091930 0.765712 0.760043 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7049(3) 0.8696(2) 0.60070(16) 0.0196(5) Uani 1 1 d . . . . .
H43A H 0.632682 0.912524 0.614250 0.024 Uiso 1 1 calc R . . . .
H43B H 0.794926 0.920109 0.636813 0.024 Uiso 1 1 calc R . . . .
C61 C 0.4548(2) 0.2520(2) -0.25181(16) 0.0184(4) Uani 1 1 d . . . . .
H61A H 0.414418 0.227324 -0.323300 0.022 Uiso 1 1 calc R . . . .
H61B H 0.449207 0.181397 -0.225860 0.022 Uiso 1 1 calc R . . . .
C54 C 0.6255(3) 1.1441(2) 0.45880(19) 0.0275(5) Uani 1 1 d . . . . .
H54A H 0.538039 1.116899 0.406247 0.041 Uiso 1 1 calc GR . . . .
H54B H 0.697655 1.168757 0.432079 0.041 Uiso 1 1 calc GR . . . .
H54C H 0.616027 1.209848 0.506307 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.3047(2) -0.0499(2) 0.46395(16) 0.0180(4) Uani 1 1 d . . . . .
H8A H 0.398263 -0.051938 0.456974 0.022 Uiso 1 1 calc R . . . .
C32 C 0.4185(2) 0.0461(2) 0.12505(16) 0.0188(4) Uani 1 1 d . . . . .
H32A H 0.412739 -0.027925 0.146210 0.023 Uiso 1 1 calc R . . . .
H32B H 0.384492 0.026523 0.053217 0.023 Uiso 1 1 calc R . . . .
C57 C 0.7637(3) 0.2047(2) -0.06271(19) 0.0294(6) Uani 1 1 d . . . . .
H57A H 0.761945 0.153076 -0.017671 0.035 Uiso 1 1 calc R . . . .
H57B H 0.860127 0.243086 -0.047530 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8102(3) 0.0841(2) 0.16585(17) 0.0217(5) Uani 1 1 d . . . . .
H29 H 0.874368 0.038562 0.150151 0.026 Uiso 1 1 calc R . . . .
C17 C 0.2113(3) -0.1693(2) 0.28582(16) 0.0205(5) Uani 1 1 d . . . . .
C50 C 0.9300(2) 0.7087(2) 0.62762(17) 0.0223(5) Uani 1 1 d . . . . .
H50A H 0.975307 0.648848 0.598405 0.027 Uiso 1 1 calc R . . . .
H50B H 0.948106 0.779872 0.604478 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3610(2) 0.2527(2) 0.16897(16) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.1677(3) 0.0709(2) 0.09585(18) 0.0241(5) Uani 1 1 d . . . . .
H20A H 0.149249 -0.014551 0.087749 0.029 Uiso 1 1 calc R . . . .
H20B H 0.104217 0.104689 0.128252 0.029 Uiso 1 1 calc R . . . .
C70 C 0.8180(3) 0.4492(2) -0.10035(17) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.1373(3) 0.0989(2) -0.00653(18) 0.0290(6) Uani 1 1 d . . . . .
H21A H 0.186431 0.052162 -0.044328 0.035 Uiso 1 1 calc R . . . .
H21B H 0.037485 0.076407 -0.041583 0.035 Uiso 1 1 calc R . . . .
C58 C 0.7121(3) 0.1299(2) -0.16925(19) 0.0259(5) Uani 1 1 d . . . . .
H58A H 0.778323 0.077775 -0.178379 0.031 Uiso 1 1 calc R . . . .
H58B H 0.622419 0.080743 -0.180575 0.031 Uiso 1 1 calc R . . . .
C59 C 0.6953(3) 0.2067(2) -0.24523(17) 0.0205(5) Uani 1 1 d . . . . .
H59A H 0.649238 0.156345 -0.310926 0.025 Uiso 1 1 calc R . . . .
H59B H 0.787662 0.242533 -0.243455 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1054(3) 0.0699(2) 0.43073(18) 0.0267(5) Uani 1 1 d . . . . .
H13A H 0.078491 0.138010 0.405153 0.032 Uiso 1 1 calc R . . . .
H13B H 0.095128 0.080106 0.496236 0.032 Uiso 1 1 calc R . . . .
C72 C 0.3244(3) 0.6850(2) 0.0048(2) 0.0295(6) Uani 1 1 d . . . . .
H72A H 0.256747 0.709123 -0.046180 0.044 Uiso 1 1 calc GR . . . .
H72B H 0.383124 0.754120 0.051981 0.044 Uiso 1 1 calc GR . . . .
H72C H 0.276501 0.638805 0.037546 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.0539(3) -0.1549(2) 0.39357(18) 0.0224(5) Uani 1 1 d . . . . .
H11A H -0.009376 -0.224665 0.348582 0.027 Uiso 1 1 calc R . . . .
H11B H 0.049366 -0.153826 0.459723 0.027 Uiso 1 1 calc R . . . .
C53 C 0.6722(3) 0.5969(2) 0.18415(17) 0.0298(6) Uani 1 1 d . . . . .
H53A H 0.580298 0.606102 0.146758 0.045 Uiso 1 1 calc GR . . . .
H53B H 0.688148 0.518485 0.160394 0.045 Uiso 1 1 calc GR . . . .
H53C H 0.741510 0.654522 0.176570 0.045 Uiso 1 1 calc GR . . . .
C36 C 0.7074(3) -0.1454(2) 0.04399(19) 0.0266(5) Uani 1 1 d . . . . .
H36A H 0.747178 -0.103739 0.004335 0.040 Uiso 1 1 calc GR . . . .
H36B H 0.656892 -0.221885 0.004631 0.040 Uiso 1 1 calc GR . . . .
H36C H 0.781256 -0.155196 0.099277 0.040 Uiso 1 1 calc GR . . . .
C69 C 0.6734(3) 0.2989(2) -0.04680(17) 0.0231(5) Uani 1 1 d . . . . .
H69A H 0.710916 0.346018 0.020757 0.028 Uiso 1 1 calc R . . . .
H69B H 0.578543 0.260447 -0.056638 0.028 Uiso 1 1 calc R . . . .
C34 C 0.2864(3) 0.4566(2) 0.2227(2) 0.0342(6) Uani 1 1 d . . . . .
H34A H 0.229268 0.467261 0.160499 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.382630 0.489324 0.233740 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.255402 0.496452 0.275139 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.1829(3) 0.2304(2) 0.00041(18) 0.0309(6) Uani 1 1 d . . . . .
H22A H 0.123722 0.276442 0.028973 0.037 Uiso 1 1 calc R . . . .
H22B H 0.170952 0.243007 -0.065572 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0075(3) -0.0430(2) 0.3628(2) 0.0287(5) Uani 1 1 d . . . . .
H12A H 0.006592 -0.046718 0.295193 0.034 Uiso 1 1 calc R . . . .
H12B H -0.087279 -0.040064 0.365094 0.034 Uiso 1 1 calc R . . . .
C52 C 0.8169(3) 0.4472(2) 0.59638(18) 0.0265(5) Uani 1 1 d . . . . .
H52A H 0.789438 0.380121 0.620445 0.040 Uiso 1 1 calc GR . . . .
H52B H 0.915994 0.475017 0.626266 0.040 Uiso 1 1 calc GR . . . .
H52C H 0.795184 0.424233 0.525733 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.2914(3) -0.5915(2) 0.50790(19) 0.0285(6) Uani 1 1 d . . . . .
H16A H 0.273805 -0.653043 0.449193 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.230096 -0.612370 0.544249 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.387303 -0.582601 0.548438 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.4190(3) -0.0615(3) 0.86632(18) 0.0347(6) Uani 1 1 d . . . . .
H15A H 0.345494 -0.108012 0.880049 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.435225 0.018806 0.904133 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.503491 -0.094297 0.884101 0.052 Uiso 1 1 calc GR . . . .
C71 C 0.0254(3) 0.1424(3) -0.3305(2) 0.0352(6) Uani 1 1 d . . . . .
H71A H -0.032557 0.188733 -0.367612 0.053 Uiso 1 1 calc GR . . . .
H71B H 0.006066 0.144613 -0.269097 0.053 Uiso 1 1 calc GR . . . .
H71C H 0.005735 0.061739 -0.368133 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.1039(3) -0.2617(2) 0.20235(18) 0.0294(6) Uani 1 1 d . . . . .
H18A H 0.014901 -0.235190 0.187360 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.094528 -0.335420 0.222165 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.134140 -0.272855 0.144645 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.9388(3) 0.4374(3) 0.3302(3) 0.0411(7) Uani 1 1 d . . . . .
H35A H 0.973256 0.436171 0.274826 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.991195 0.393510 0.373320 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.949460 0.518037 0.365911 0.062 Uiso 1 1 calc GR . . . .
C02G C 0.9009(3) 0.5151(3) 0.0047(2) 0.0392(7) Uani 1 1 d . . . . .
H02A H 0.925614 0.458934 0.044611 0.059 Uiso 1 1 calc GR . . . .
H02B H 0.844787 0.565353 0.031292 0.059 Uiso 1 1 calc GR . . . .
H02C H 0.984727 0.562671 0.004717 0.059 Uiso 1 1 calc GR . . . .
H9 H 0.509(4) 0.594(3) 0.434(2) 0.034(9) Uiso 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 0.0181 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'
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
C30 O6 C36 116.77(19) . . ?
C68 O15 H15 109.5 . . ?
C46 O9 H9 107(2) . . ?
C10 O3 H3 109.5 . . ?
C25 O8 H8 109.5 . . ?
C66 O13 C72 116.55(19) . . ?
C5 O2 C15 116.60(19) . . ?
C41 O11 C54 115.96(18) . . ?
C2 O1 C16 116.76(17) . . ?
C27 O5 C35 117.2(2) . . ?
C38 O10 C53 117.09(18) . . ?
C63 O14 C71 116.99(19) . . ?
O11 C41 C40 124.3(2) . . ?
O11 C41 C42 115.17(19) . . ?
C40 C41 C42 120.6(2) . . ?
O2 C5 C6 114.4(2) . . ?
O2 C5 C4 124.8(2) . . ?
C4 C5 C6 120.9(2) . . ?
O9 C46 H46 107.3 . . ?
O9 C46 C45 110.60(18) . . ?
O9 C46 C37 110.30(17) . . ?
C45 C46 H46 107.3 . . ?
C37 C46 H46 107.3 . . ?
C37 C46 C45 113.74(18) . . ?
C5 C6 C7 119.1(2) . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 C7 122.19(19) . . ?
O12 C51 C45 121.4(2) . . ?
O12 C51 C52 120.2(2) . . ?
C52 C51 C45 118.3(2) . . ?
O14 C63 C62 115.6(2) . . ?
O14 C63 C64 123.6(2) . . ?
C64 C63 C62 120.8(2) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
O15 C68 H68 106.8 . . ?
O15 C68 C67 110.63(18) . . ?
O15 C68 C55 111.38(18) . . ?
C67 C68 H68 106.8 . . ?
C67 C68 C55 113.96(18) . . ?
C55 C68 H68 106.8 . . ?
C62 C67 C68 121.9(2) . . ?
C62 C67 C66 119.8(2) . . ?
C66 C67 C68 118.31(19) . . ?
C26 C31 C30 118.9(2) . . ?
C26 C31 C32 121.7(2) . . ?
C30 C31 C32 119.4(2) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
O3 C10 H10 107.2 . . ?
O3 C10 C9 110.72(17) . . ?
O3 C10 C1 109.79(17) . . ?
C9 C10 H10 107.2 . . ?
C1 C10 H10 107.2 . . ?
C1 C10 C9 114.45(18) . . ?
O5 C27 C28 124.3(2) . . ?
O5 C27 C26 115.1(2) . . ?
C28 C27 C26 120.6(2) . . ?
C63 C62 C61 118.95(19) . . ?
C67 C62 C63 119.0(2) . . ?
C67 C62 C61 122.0(2) . . ?
C31 C26 C27 119.6(2) . . ?
C31 C26 C25 122.2(2) . . ?
C27 C26 C25 118.2(2) . . ?
O7 C33 C24 121.9(2) . . ?
O7 C33 C34 119.8(2) . . ?
C34 C33 C24 118.3(2) . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.9(2) . . ?
C65 C64 H64 120.1 . . ?
C55 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C61 C60 C55 111.60(18) . . ?
C61 C60 C59 110.21(18) . . ?
C59 C60 H60 107.9 . . ?
C59 C60 C55 111.25(17) . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C47 111.66(18) . . ?
C45 C44 C43 112.17(18) . . ?
C47 C44 H44 107.8 . . ?
C43 C44 H44 107.8 . . ?
C43 C44 C47 109.39(18) . . ?
C51 C45 C46 104.14(17) . . ?
C51 C45 C50 110.78(18) . . ?
C44 C45 C46 111.40(17) . . ?
C44 C45 C51 110.23(18) . . ?
C44 C45 C50 109.69(18) . . ?
C50 C45 C46 110.50(18) . . ?
C32 C19 H19 108.0 . . ?
C32 C19 C24 112.08(18) . . ?
C32 C19 C20 109.30(18) . . ?
C24 C19 H19 108.0 . . ?
C24 C19 C20 111.35(18) . . ?
C20 C19 H19 108.0 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C6 C7 C8 116.10(19) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C42 C37 C46 121.86(19) . . ?
C42 C37 C38 119.8(2) . . ?
C38 C37 C46 118.2(2) . . ?
C41 C42 C43 118.9(2) . . ?
C37 C42 C41 119.11(19) . . ?
C37 C42 C43 122.01(19) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 H65 120.0 . . ?
C10 C9 C8 110.42(17) . . ?
C10 C9 C17 104.88(17) . . ?
C17 C9 C8 110.30(18) . . ?
C11 C9 C10 112.03(18) . . ?
C11 C9 C8 109.19(18) . . ?
C11 C9 C17 109.98(18) . . ?
O1 C2 C3 124.5(2) . . ?
O1 C2 C1 115.31(19) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3A 120.0 . . ?
O8 C25 C26 109.36(17) . . ?
O8 C25 H25 108.3 . . ?
O8 C25 C24 109.50(18) . . ?
C26 C25 H25 108.3 . . ?
C26 C25 C24 112.88(18) . . ?
C24 C25 H25 108.3 . . ?
H14A C14 H14B 107.8 . . ?
C8 C14 H14A 109.0 . . ?
C8 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 C8 113.1(2) . . ?
H48A C48 H48B 108.0 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C49 C48 C47 111.7(2) . . ?
O10 C38 C37 114.93(19) . . ?
O10 C38 C39 124.6(2) . . ?
C39 C38 C37 120.5(2) . . ?
O13 C66 C67 115.4(2) . . ?
C65 C66 O13 124.2(2) . . ?
C65 C66 C67 120.4(2) . . ?
C44 C47 H47A 109.0 . . ?
C44 C47 H47B 109.0 . . ?
C48 C47 C44 112.7(2) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C60 C55 C68 110.78(17) . . ?
C60 C55 C69 109.31(19) . . ?
C70 C55 C68 103.54(18) . . ?
C70 C55 C60 110.82(18) . . ?
C70 C55 C69 110.47(19) . . ?
C69 C55 C68 111.84(19) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.1(2) . . ?
C6 C1 C10 120.96(19) . . ?
C6 C1 C2 120.2(2) . . ?
C2 C1 C10 118.75(19) . . ?
O6 C30 C31 114.8(2) . . ?
C29 C30 O6 124.2(2) . . ?
C29 C30 C31 121.0(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.9(2) . . ?
C38 C39 H39 120.1 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C48 C49 C50 111.2(2) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C42 C43 C44 115.66(19) . . ?
C42 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C62 C61 C60 115.31(18) . . ?
C62 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C60 C61 H61A 108.4 . . ?
C60 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
O11 C54 H54A 109.5 . . ?
O11 C54 H54B 109.5 . . ?
O11 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C7 C8 C9 111.23(18) . . ?
C7 C8 C14 110.33(18) . . ?
C7 C8 H8A 107.9 . . ?
C9 C8 H8A 107.9 . . ?
C14 C8 C9 111.47(18) . . ?
C14 C8 H8A 107.9 . . ?
C31 C32 C19 116.22(18) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C19 C32 H32A 108.2 . . ?
C19 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C69 C57 H57A 109.3 . . ?
C69 C57 H57B 109.3 . . ?
C69 C57 C58 111.8(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
O4 C17 C9 122.6(2) . . ?
O4 C17 C18 119.6(2) . . ?
C18 C17 C9 117.7(2) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C49 C50 C45 110.9(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
C33 C24 C19 110.81(19) . . ?
C33 C24 C25 104.44(17) . . ?
C19 C24 C25 110.98(17) . . ?
C23 C24 C33 109.53(18) . . ?
C23 C24 C19 109.69(18) . . ?
C23 C24 C25 111.30(19) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.9(2) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
O16 C70 C55 122.6(2) . . ?
O16 C70 C02G 119.4(2) . . ?
C02G C70 C55 118.0(2) . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.0(2) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 C57 112.2(2) . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C60 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C58 C59 C60 112.95(19) . . ?
C58 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C14 C13 C12 111.8(2) . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
O13 C72 H72A 109.5 . . ?
O13 C72 H72B 109.5 . . ?
O13 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C9 110.6(2) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C69 H69A 109.5 . . ?
C55 C69 H69B 109.5 . . ?
C57 C69 C55 110.9(2) . . ?
C57 C69 H69A 109.5 . . ?
C57 C69 H69B 109.5 . . ?
H69A C69 H69B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 C23 111.3(2) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C13 C12 C11 111.7(2) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O14 C71 H71A 109.5 . . ?
O14 C71 H71B 109.5 . . ?
O14 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C70 C02G H02A 109.5 . . ?
C70 C02G H02B 109.5 . . ?
C70 C02G H02C 109.5 . . ?
H02A C02G H02B 109.5 . . ?
H02A C02G H02C 109.5 . . ?
H02B C02G H02C 109.5 . . ?
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
O6 C30 1.387(3) . ?
O6 C36 1.423(3) . ?
O15 H15 0.8200 . ?
O15 C68 1.435(3) . ?
O9 C46 1.446(3) . ?
O9 H9 0.89(3) . ?
O3 H3 0.8200 . ?
O3 C10 1.446(3) . ?
O8 H8 0.8200 . ?
O8 C25 1.434(3) . ?
O12 C51 1.212(3) . ?
O13 C66 1.380(3) . ?
O13 C72 1.420(3) . ?
O2 C5 1.374(3) . ?
O2 C15 1.419(3) . ?
O11 C41 1.369(3) . ?
O11 C54 1.433(3) . ?
O1 C2 1.372(3) . ?
O1 C16 1.435(3) . ?
O4 C17 1.207(3) . ?
O5 C27 1.371(3) . ?
O5 C35 1.418(3) . ?
O10 C38 1.375(3) . ?
O10 C53 1.416(3) . ?
O14 C63 1.375(3) . ?
O14 C71 1.418(3) . ?
O16 C70 1.208(3) . ?
O7 C33 1.217(3) . ?
C41 C40 1.385(3) . ?
C41 C42 1.410(3) . ?
C5 C6 1.408(3) . ?
C5 C4 1.384(3) . ?
C46 H46 0.9800 . ?
C46 C45 1.549(3) . ?
C46 C37 1.511(3) . ?
C6 C7 1.504(3) . ?
C6 C1 1.391(3) . ?
C51 C45 1.541(3) . ?
C51 C52 1.508(3) . ?
C63 C62 1.409(3) . ?
C63 C64 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.394(4) . ?
C68 H68 0.9800 . ?
C68 C67 1.510(3) . ?
C68 C55 1.549(3) . ?
C67 C62 1.390(3) . ?
C67 C66 1.416(3) . ?
C31 C26 1.393(3) . ?
C31 C30 1.412(3) . ?
C31 C32 1.502(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.385(3) . ?
C28 C29 1.396(4) . ?
C10 H10 0.9800 . ?
C10 C9 1.541(3) . ?
C10 C1 1.510(3) . ?
C27 C26 1.413(3) . ?
C62 C61 1.508(3) . ?
C26 C25 1.516(3) . ?
C33 C24 1.539(3) . ?
C33 C34 1.505(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.398(3) . ?
C60 H60 0.9800 . ?
C60 C55 1.543(3) . ?
C60 C61 1.530(3) . ?
C60 C59 1.539(3) . ?
C44 H44 0.9800 . ?
C44 C45 1.535(3) . ?
C44 C47 1.541(3) . ?
C44 C43 1.535(3) . ?
C45 C50 1.544(3) . ?
C19 H19 0.9800 . ?
C19 C32 1.524(3) . ?
C19 C24 1.540(3) . ?
C19 C20 1.543(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.534(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.395(3) . ?
C37 C42 1.390(3) . ?
C37 C38 1.412(3) . ?
C42 C43 1.505(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.375(3) . ?
C9 C8 1.549(3) . ?
C9 C17 1.543(3) . ?
C9 C11 1.536(3) . ?
C2 C3 1.383(3) . ?
C2 C1 1.412(3) . ?
C3 H3A 0.9300 . ?
C25 H25 0.9800 . ?
C25 C24 1.549(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C8 1.541(3) . ?
C14 C13 1.523(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.533(4) . ?
C48 C49 1.525(4) . ?
C38 C39 1.378(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C55 C70 1.540(3) . ?
C55 C69 1.543(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.538(3) . ?
C23 C22 1.533(3) . ?
C30 C29 1.375(3) . ?
C39 H39 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.533(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C8 H8A 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.530(4) . ?
C57 C69 1.526(3) . ?
C29 H29 0.9300 . ?
C17 C18 1.516(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.532(4) . ?
C70 C02G 1.513(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.530(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.531(4) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.533(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C02G H02A 0.9600 . ?
C02G H02B 0.9600 . ?
C02G H02C 0.9600 . ?
