#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:53:58 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568045.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_1568045
loop_
_publ_author_name
'Zhang, Xin'
'Tong, Shuo'
'Zhu, Jieping'
'Wang, Mei-Xiang'
_publ_section_title
;
 Inherently chiral calixarenes by a catalytic enantioselective
 desymmetrizing cross-dehydrogenative coupling.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              827
_journal_page_last               832
_journal_paper_doi               10.1039/d2sc06234h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C51 H58 O5'
_chemical_formula_sum            'C51 H58 O5'
_chemical_formula_weight         750.97
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2dd6gh
_audit_creation_date             2022-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-29 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.1420(10)
_cell_angle_beta                 105.2290(10)
_cell_angle_gamma                97.6850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6821(2)
_cell_length_b                   12.08420(10)
_cell_length_c                   17.0570(2)
_cell_measurement_reflns_used    24002
_cell_measurement_temperature    100.2(5)
_cell_measurement_theta_max      66.3600
_cell_measurement_theta_min      4.2650
_cell_volume                     2096.06(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  89.00   0.50    0.50    --    0.00  55.00  48.28  356
  2  ω    -41.00 137.00   0.50    0.50    --   48.00  54.00-156.35  356
  3  ω    -37.00 141.00   0.50    0.50    --   52.00  51.00  -6.33  356
  4  ω     -5.00 173.00   0.50    1.98    --   84.00  55.00 156.94  356
  5  ω    120.00 178.00   0.50    1.98    --   90.00  54.00-107.71  116
  6  ω    146.00 179.00   0.50    1.98    --   90.00  53.00 -55.44   66
  7  ω     68.00  99.00   0.50    1.98    --   90.00  54.00-107.71   62
  8  ω      2.00  35.00   0.50    1.98    --   90.00  43.00 -73.54   66
  9  ω     55.00  81.00   0.50    1.98    --   90.00  53.00-156.34   52
 10  ω    119.00 178.00   0.50    1.98    --   90.00  53.00-156.34  118
 11  ω     71.00  96.00   0.50    1.98    --   90.00  54.00 132.46   50
 12  ω     68.00  94.00   0.50    1.98    --   90.00  53.00 -55.44   52
 13  ω     22.00  52.00   0.50    1.98    --   90.00  53.00 -55.44   60
 14  ω     15.00  41.00   0.50    1.98    --   90.00  54.00-107.71   52
 15  ω     37.00  68.00   0.50    1.98    --   90.00  39.00-123.49   62
 16  ω    132.00 178.00   0.50    1.98    --   90.00  39.00-123.49   92
 17  ω     19.00  45.00   0.50    1.98    --   90.00  46.00-150.00   52
 18  ω     99.00 125.00   0.50    1.98    --   90.00  46.00-150.00   52
 19  ω    145.00 179.00   0.50    1.98    --   90.00  52.00  85.24   68
 20  ω     42.00  68.00   0.50    1.98    --   90.00  43.00 -73.54   52
 21  ω      1.00 128.00   0.50    1.98    --   90.00  46.00   0.00  254
 22  ω    133.00 179.00   0.50    1.98    --   90.00  46.00   0.00   92
 23  ω    117.00 143.00   0.50    1.98    --   90.00  46.00-180.00   52
 24  ω     96.00 121.00   0.50    1.98    --   90.00   9.00 120.00   50
 25  ω    134.00 160.00   0.50    1.98    --   90.00   9.00 120.00   52
 26  ω     13.00  43.00   0.50    1.98    --   90.00  37.00 -30.00   60
 27  ω     77.00 112.00   0.50    1.98    --   90.00  37.00 -30.00   70
 28  ω      2.00  31.00   0.50    1.98    --   90.00  39.00-123.49   58
 29  ω    113.00 169.00   0.50    1.98    --   90.00  55.00  61.87  112
 30  ω     16.00  42.00   0.50    1.98    --   90.00  55.00 117.42   52
 31  ω     99.00 135.00   0.50    1.98    --   90.00  18.00 150.00   72
 32  ω    112.00 161.00   0.50    1.98    --   90.00  55.00 117.42   98
 33  ω    149.00 178.00   0.50    1.98    --   90.00  54.00 132.46   58
 34  ω      1.00  94.00   0.50    1.98    --   90.00  18.00 150.00  186
 35  ω      7.00  33.00   0.50    1.98    --   90.00  51.00  16.91   52
 36  ω    134.00 168.00   0.50    1.98    --   90.00  51.00  16.91   68
 37  ω     46.00 114.00   0.50    1.98    --   90.00  37.00 -90.00  136
 38  ω    105.00 130.00   0.50    1.98    --   90.00  37.00  90.00   50
 39  ω     28.00  54.00   0.50    1.98    --   90.00  46.00 -60.00   52
 40  ω    133.00 159.00   0.50    1.98    --   90.00  46.00 -60.00   52
 41  ω      1.00  83.00   0.50    1.98    --   90.00  52.00  85.24  164
 42  ω    136.00 167.00   0.50    1.98    --   90.00  37.00 -30.00   62
 43  ω      8.00 126.00   0.50    1.98    --   90.00  28.00 -60.00  236
 44  ω    104.00 130.00   0.50    1.98    --   90.00  54.00 132.46   52
 45  ω      4.00  81.00   0.50    1.98    --   90.00  55.00  61.87  154
 46  ω     71.00  97.00   0.50    1.98    --   90.00  18.00 -30.00   52
 47  ω    136.00 162.00   0.50    1.98    --   90.00  18.00 -30.00   52
 48  ω    132.00 175.00   0.50    1.98    --   90.00  37.00-150.00   86
 49  ω     84.00 110.00   0.50    1.98    --   90.00  46.00-180.00   52
 50  ω    121.00 177.00   0.50    1.98    --   90.00  55.00-131.86  112
 51  ω    140.00 173.00   0.50    1.98    --   90.00  50.00 -68.06   66
 52  ω     88.00 114.00   0.50    1.98    --   90.00  55.00-131.86   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1045695000
_diffrn_orient_matrix_UB_12      -0.0131296000
_diffrn_orient_matrix_UB_13      0.0475484000
_diffrn_orient_matrix_UB_21      -0.0788715000
_diffrn_orient_matrix_UB_22      -0.0991661000
_diffrn_orient_matrix_UB_23      -0.0614689000
_diffrn_orient_matrix_UB_31      0.0756709000
_diffrn_orient_matrix_UB_32      -0.0817919000
_diffrn_orient_matrix_UB_33      0.0529240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36384
_diffrn_reflns_point_group_measured_fraction_full 0.821
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        66.559
_diffrn_reflns_theta_max         66.559
_diffrn_reflns_theta_min         3.707
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 4127 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         12156
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0541
_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)+(0.0815P)²+1.6525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_full    0.663
_reflns_Friedel_fraction_max     0.663
_reflns_number_gt                11191
_reflns_number_total             12156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06234h2.cif
_cod_data_source_block           exp_3578
_cod_depositor_comments
'Adding full bibliography for 1568045--1568046.cif.'
_cod_database_code               1568045
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O '
_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   0.971
_shelx_estimated_absorpt_t_min   0.758
_reflns_odcompleteness_completeness 96.85
_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 C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 C3, C02X, C02Y, C1A, C1, C2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C1A)=Sof(H1AB)=
 Sof(H1AC)=Sof(H2AE)=Sof(H2AF)=Sof(H2AG)=1-FVAR(1)
 Sof(C02X)=Sof(H0AA)=Sof(HQ)=Sof(C02Y)=Sof(H1AA)=Sof(HR)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=FVAR(1)
 Fixed X: H2AB(1.42937) H2AC(1.414619) H2AD(1.53385) H2AE(1.36853)
 H2AF(1.49234) H2AG(1.49692)
 Fixed Y: H2AB(0.12427) H2AC(0.105321) H2AD(0.188311) H2AE(0.109509)
 H2AF(0.19612) H2AG(0.11747)
 Fixed Z: H2AB(1.079589) H2AC(1.167121) H2AD(1.15662) H2AE(1.139729)
 H2AF(1.185941) H2AG(1.110861)
5.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00L(H00C,H00D), C00P(H00E,H00F), C00X(H00G,H00H), C00Z(H00I,
 H00J), C012(H01A,H01B), C01D(H01K,H01L), C01E(H01C,H01D), C01I(H01O,H01P),
 C01K(H01Q,H01R), C01O(H01E,H01F), C01T(H01G,H01H), C020(H3AA,HA), C021(H4AA,
 HB), C022(H5AA,HC), C023(H6AA,HD), C027(H02A,H02B), C029(H02C,H02D), C02A(H8AA,
 HG), C02B(H9AA,HH), C02E(H02E,H02F), C02F(H1BA,HI), C02H(H02G,H02H), C02K(H02O,
 H02P), C02M(H02R,H02S), C02Q(H4BA,HN), C02S(H02V,H02W), C02U(H02Y,HO),
 C02W(H02,HP), C02X(H0AA,HQ), C02Y(H1AA,HR), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,
 H4B), C1A(H1AB,H1AC)
5.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00Y(H00Y), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01I), C01B(H01J), C01F(H01M), C01L(H01S), C01M(H01T),
 C01N(H01N), C01P(H01U), C01V(H01V), C01W(H01W), C01Y(H01Z), C026(H026),
 C028(H028), C02D(H0BA), C02L(H02Q), C02P(H02T), C02R(H02U), C02T(H02X),
 C02V(H02Z), C02Z(H2AA), C030(H030), C032(H032)
5.c Idealised Me refined as rotating group:
 C01Q(H01X,H01Y,H), C025(H7AA,HE,HF), C02G(H2BA,HJ,HK), C02I(H02I,H02J,H02K),
 C02J(H02L,H02M,H02N), C02O(H3BA,HL,HM), C031(H03A,H03B,H03C)
;
_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 1.883
_oxdiff_exptl_absorpt_empirical_full_min 0.712
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
O001 O 0.9556(3) 0.2270(3) 0.8004(2) 0.0330(7) Uani 1 1 d . . . . .
O002 O 0.6651(3) 0.2401(3) 0.8833(2) 0.0344(7) Uani 1 1 d . . . . .
O003 O 1.1646(3) 0.6952(3) 1.3795(2) 0.0357(8) Uani 1 1 d . . . . .
O004 O 0.9435(4) 0.9194(3) 1.0195(2) 0.0465(9) Uani 1 1 d . . . . .
O005 O 0.8663(3) 0.1323(3) 0.6331(2) 0.0388(8) Uani 1 1 d . . . . .
O006 O 0.9363(3) 0.5419(3) 1.2673(2) 0.0398(8) Uani 1 1 d . . . . .
O007 O 0.4238(3) 0.1523(3) 0.7518(2) 0.0392(8) Uani 1 1 d . . . . .
O008 O 1.3782(4) 0.5315(4) 1.1501(2) 0.0493(10) Uani 1 1 d . . . . .
O009 O 1.4445(3) 0.6847(3) 1.3063(2) 0.0417(8) Uani 1 1 d . . . . .
O00A O 0.5092(4) 0.5997(3) 0.5755(2) 0.0471(9) Uani 1 1 d . . . . .
C00B C 1.0314(5) 0.7368(4) 1.1278(3) 0.0323(10) Uani 1 1 d . . . . .
C00C C 1.1472(5) 0.7344(4) 1.0966(3) 0.0333(10) Uani 1 1 d . . . . .
C00D C 0.8100(5) 0.4097(4) 0.9432(3) 0.0349(11) Uani 1 1 d . . . . .
C00E C 1.0098(5) 0.4021(4) 0.8843(3) 0.0341(11) Uani 1 1 d . . . . .
C00F C 0.9485(5) 0.6385(4) 1.2276(3) 0.0347(11) Uani 1 1 d . . . . .
C00G C 0.7034(5) 0.2580(4) 0.6155(3) 0.0356(11) Uani 1 1 d . . . . .
C00H C 0.4410(5) 0.3533(4) 0.7709(3) 0.0363(11) Uani 1 1 d . . . . .
C00I C 1.0702(5) 0.3222(5) 0.6771(3) 0.0381(11) Uani 1 1 d . . . . .
H00A H 1.1335 0.3604 0.6504 0.046 Uiso 1 1 calc R . . . .
H00B H 1.0844 0.2433 0.6815 0.046 Uiso 1 1 calc R . . . .
C00J C 0.5718(5) 0.4044(4) 0.9102(3) 0.0383(12) Uani 1 1 d . . . . .
C00K C 0.9726(5) 0.9293(4) 1.0942(3) 0.0346(11) Uani 1 1 d . . . . .
C00L C 1.2033(6) 0.0501(5) 0.9134(4) 0.0478(13) Uani 1 1 d . . . . .
H00C H 1.2722 0.0821 0.8884 0.057 Uiso 1 1 calc R . . . .
H00D H 1.2444 0.0506 0.9727 0.057 Uiso 1 1 calc R . . . .
C00M C 1.0332(5) 0.8404(4) 1.3844(3) 0.0388(12) Uani 1 1 d . . . . .
C00N C 0.5614(5) 0.3741(4) 0.6432(3) 0.0326(10) Uani 1 1 d . . . . .
C00O C 1.0195(5) 0.3369(4) 0.8163(3) 0.0320(10) Uani 1 1 d . . . . .
C00P C 0.4353(5) 0.3514(5) 0.8583(3) 0.0387(11) Uani 1 1 d . . . . .
H00E H 0.4138 0.2734 0.8712 0.046 Uiso 1 1 calc R . . . .
H00F H 0.3678 0.3950 0.8681 0.046 Uiso 1 1 calc R . . . .
C00Q C 0.9698(5) 0.8295(4) 1.1415(3) 0.0356(11) Uani 1 1 d . . . . .
C00R C 0.7179(6) 0.5707(5) 0.9818(3) 0.0457(13) Uani 1 1 d . . . . .
H00R H 0.7304 0.6440 1.0086 0.055 Uiso 1 1 calc R . . . .
C00S C 0.6739(5) 0.3676(4) 0.6108(3) 0.0353(11) Uani 1 1 d . . . . .
C00T C 0.9307(5) 0.3281(4) 0.6292(3) 0.0335(10) Uani 1 1 d . . . . .
C00U C 0.6830(5) 0.3528(4) 0.9127(3) 0.0335(10) Uani 1 1 d . . . . .
C00V C 1.0866(5) 0.3817(4) 0.7612(3) 0.0340(10) Uani 1 1 d . . . . .
C00W C 1.0147(5) 0.6410(4) 1.1680(3) 0.0334(11) Uani 1 1 d . . . . .
C00X C 0.5959(5) 0.1823(4) 0.6387(3) 0.0354(11) Uani 1 1 d . . . . .
H00G H 0.5396 0.1318 0.5913 0.043 Uiso 1 1 calc R . . . .
H00H H 0.6327 0.1370 0.6833 0.043 Uiso 1 1 calc R . . . .
C00Y C 0.4682(5) 0.4575(4) 0.7401(3) 0.0359(11) Uani 1 1 d . . . . .
H00Y H 0.4477 0.5224 0.7651 0.043 Uiso 1 1 calc R . . . .
C00Z C 0.9300(5) 0.3543(4) 0.9401(3) 0.0334(10) Uani 1 1 d . . . . .
H00I H 0.9890 0.3602 0.9962 0.040 Uiso 1 1 calc R . . . .
H00J H 0.8997 0.2735 0.9225 0.040 Uiso 1 1 calc R . . . .
C010 C 0.8310(5) 0.2377(4) 0.6215(3) 0.0347(11) Uani 1 1 d . . . . .
C011 C 0.6347(5) 0.6764(4) 0.7067(3) 0.0343(11) Uani 1 1 d . . . . .
C012 C 0.9083(5) 0.7600(5) 1.3426(3) 0.0421(13) Uani 1 1 d . . . . .
H01A H 0.8299 0.7940 1.3451 0.050 Uiso 1 1 calc R . . . .
H01B H 0.9060 0.6892 1.3691 0.050 Uiso 1 1 calc R . . . .
C013 C 0.4553(5) 0.2568(4) 0.7265(3) 0.0364(11) Uani 1 1 d . . . . .
C014 C 1.0790(5) 0.5109(5) 0.9007(3) 0.0440(13) Uani 1 1 d . . . . .
H014 H 1.0769 0.5555 0.9478 0.053 Uiso 1 1 calc R . . . .
C015 C 0.7680(5) 0.4547(4) 0.6013(3) 0.0355(11) Uani 1 1 d . . . . .
H015 H 0.7453 0.5259 0.5875 0.043 Uiso 1 1 calc R . . . .
C016 C 0.7256(5) 0.6539(5) 0.7776(3) 0.0416(12) Uani 1 1 d . . . . .
H016 H 0.7306 0.5787 0.7901 0.050 Uiso 1 1 calc R . . . .
C017 C 1.0292(6) 0.9524(5) 1.4061(3) 0.0422(12) Uani 1 1 d . . . . .
H017 H 0.9466 0.9768 1.4004 0.051 Uiso 1 1 calc R . . . .
C018 C 0.5923(6) 0.5145(5) 0.9460(3) 0.0429(12) Uani 1 1 d . . . . .
H018 H 0.5189 0.5513 0.9457 0.051 Uiso 1 1 calc R . . . .
C019 C 1.1977(5) 0.6353(4) 1.1188(3) 0.0362(11) Uani 1 1 d . . . . .
C01A C 0.7084(6) 0.8737(4) 0.7431(3) 0.0415(12) Uani 1 1 d . . . . .
H01I H 0.7028 0.9493 0.7318 0.050 Uiso 1 1 calc R . . . .
C01B C 0.8950(5) 0.4331(4) 0.6125(3) 0.0381(11) Uani 1 1 d . . . . .
H01J H 0.9608 0.4922 0.6087 0.046 Uiso 1 1 calc R . . . .
C01C C 0.9114(5) 0.7380(4) 1.2540(3) 0.0366(11) Uani 1 1 d . . . . .
C01D C 0.8685(5) -0.0549(4) 0.5832(3) 0.0359(11) Uani 1 1 d . . . . .
H01K H 0.8861 -0.0719 0.6409 0.043 Uiso 1 1 calc R . . . .
H01L H 0.9540 -0.0340 0.5715 0.043 Uiso 1 1 calc R . . . .
C01E C 1.1058(5) 0.5612(4) 1.1547(3) 0.0347(11) Uani 1 1 d . . . . .
H01C H 1.0581 0.4955 1.1162 0.042 Uiso 1 1 calc R . . . .
H01D H 1.1532 0.5351 1.2068 0.042 Uiso 1 1 calc R . . . .
C01F C 1.1507(6) 0.5552(5) 0.8500(4) 0.0453(13) Uani 1 1 d . . . . .
H01M H 1.1982 0.6291 0.8629 0.054 Uiso 1 1 calc R . . . .
C01G C 1.1583(5) 0.8073(4) 1.3950(3) 0.0349(11) Uani 1 1 d . . . . .
C01H C 0.5216(5) 0.2683(4) 0.6665(3) 0.0347(11) Uani 1 1 d . . . . .
C01I C 0.2372(7) -0.1311(5) 0.6571(4) 0.0508(14) Uani 1 1 d . . . . .
H01O H 0.2483 -0.1294 0.6014 0.061 Uiso 1 1 calc R . . . .
H01P H 0.1489 -0.1127 0.6551 0.061 Uiso 1 1 calc R . . . .
C01J C 0.5522(5) 0.5833(4) 0.6474(3) 0.0349(11) Uani 1 1 d . . . . .
C01K C 0.7943(5) -0.1593(4) 0.5284(3) 0.0403(12) Uani 1 1 d . . . . .
H01Q H 0.7803 -0.1438 0.4706 0.048 Uiso 1 1 calc R . . . .
H01R H 0.7072 -0.1787 0.5384 0.048 Uiso 1 1 calc R . . . .
C01L C 0.8250(6) 0.5196(4) 0.9786(3) 0.0404(12) Uani 1 1 d . . . . .
H01S H 0.9109 0.5601 1.0008 0.048 Uiso 1 1 calc R . . . .
C01M C 0.8083(6) 0.7420(5) 0.8296(3) 0.0464(13) Uani 1 1 d . . . . .
H01T H 0.8718 0.7272 0.8768 0.056 Uiso 1 1 calc R . . . .
C01N C 1.1431(6) 1.0286(5) 1.4357(3) 0.0484(14) Uani 1 1 d . . . . .
H01N H 1.1387 1.1040 1.4522 0.058 Uiso 1 1 calc R . . . .
C01O C 1.1634(6) 0.6339(4) 1.4499(3) 0.0450(13) Uani 1 1 d . . . . .
H01E H 1.0728 0.6193 1.4554 0.054 Uiso 1 1 calc R . . . .
H01F H 1.2195 0.6795 1.4999 0.054 Uiso 1 1 calc R . . . .
C01P C 1.1532(5) 0.4912(4) 0.7796(3) 0.0387(11) Uani 1 1 d . . . . .
H01U H 1.2006 0.5226 0.7441 0.046 Uiso 1 1 calc R . . . .
C01Q C 0.8690(6) -0.2582(5) 0.5439(4) 0.0473(13) Uani 1 1 d . . . . .
H01X H 0.8154 -0.3256 0.5111 0.071 Uiso 1 1 calc GR . . . .
H01Y H 0.8882 -0.2705 0.6019 0.071 Uiso 1 1 calc GR . . . .
H H 0.9514 -0.2422 0.5286 0.071 Uiso 1 1 calc GR . . . .
C01R C 1.4142(5) 0.7254(5) 1.1242(4) 0.0457(13) Uani 1 1 d . . . . .
C01S C 0.5229(5) 0.4699(4) 0.6756(3) 0.0328(10) Uani 1 1 d . . . . .
C01T C 1.1976(6) 0.4523(5) 1.5091(3) 0.0476(14) Uani 1 1 d . . . . .
H01G H 1.2510 0.4916 1.5622 0.057 Uiso 1 1 calc R . . . .
H01H H 1.1046 0.4410 1.5101 0.057 Uiso 1 1 calc R . . . .
C01U C 1.4775(5) 0.8767(5) 1.3659(4) 0.0469(13) Uani 1 1 d . . . . .
C01V C 1.2270(5) 0.8227(5) 1.0749(3) 0.0412(12) Uani 1 1 d . . . . .
H01V H 1.1908 0.8837 1.0495 0.049 Uiso 1 1 calc R . . . .
C01W C 0.9157(5) 0.8290(4) 1.2072(3) 0.0343(11) Uani 1 1 d . . . . .
H01W H 0.8804 0.8932 1.2209 0.041 Uiso 1 1 calc R . . . .
C01X C 1.3282(5) 0.6288(5) 1.1271(3) 0.0403(12) Uani 1 1 d . . . . .
C01Y C 0.6262(5) 0.7869(4) 0.6899(3) 0.0381(11) Uani 1 1 d . . . . .
H01Z H 0.5644 0.8028 0.6423 0.046 Uiso 1 1 calc R . . . .
C01Z C 1.4954(5) 0.7969(5) 1.3080(4) 0.0444(13) Uani 1 1 d . . . . .
C020 C 0.7934(5) 0.0434(5) 0.5717(3) 0.0407(12) Uani 1 1 d . . . . .
H3AA H 0.7854 0.0682 0.5164 0.049 Uiso 1 1 calc R . . . .
HA H 0.7042 0.0217 0.5780 0.049 Uiso 1 1 calc R . . . .
C021 C 1.0968(6) 0.1265(5) 0.9012(3) 0.0423(12) Uani 1 1 d . . . . .
H4AA H 1.0244 0.0926 0.9225 0.051 Uiso 1 1 calc R . . . .
HB H 1.1345 0.2001 0.9327 0.051 Uiso 1 1 calc R . . . .
C022 C 0.6333(6) 0.0464(5) 0.9129(4) 0.0434(12) Uani 1 1 d . . . . .
H5AA H 0.7246 0.0356 0.9156 0.052 Uiso 1 1 calc R . . . .
HC H 0.5803 0.0295 0.8554 0.052 Uiso 1 1 calc R . . . .
C023 C 1.0432(5) 0.1439(4) 0.8133(3) 0.0381(11) Uani 1 1 d . . . . .
H6AA H 1.1173 0.1675 0.7901 0.046 Uiso 1 1 calc R . . . .
HD H 0.9953 0.0716 0.7834 0.046 Uiso 1 1 calc R . . . .
C024 C 1.5584(5) 0.8268(5) 1.2482(4) 0.0510(15) Uani 1 1 d . . . . .
C025 C 1.1545(6) -0.0700(5) 0.8778(4) 0.0507(14) Uani 1 1 d . . . . .
H7AA H 1.1170 -0.0720 0.8187 0.076 Uiso 1 1 calc GR . . . .
HE H 1.0871 -0.1031 0.9026 0.076 Uiso 1 1 calc GR . . . .
HF H 1.2279 -0.1129 0.8890 0.076 Uiso 1 1 calc GR . . . .
C026 C 1.5318(6) 0.9880(5) 1.3644(4) 0.0570(16) Uani 1 1 d . . . . .
H026 H 1.5225 1.0435 1.4032 0.068 Uiso 1 1 calc R . . . .
C027 C 1.5548(6) 0.7440(6) 1.1764(4) 0.0565(16) Uani 1 1 d . . . . .
H02A H 1.6149 0.7755 1.1451 0.068 Uiso 1 1 calc R . . . .
H02B H 1.5810 0.6726 1.1958 0.068 Uiso 1 1 calc R . . . .
C028 C 1.2632(6) 0.9948(5) 1.4413(3) 0.0476(14) Uani 1 1 d . . . . .
H028 H 1.3407 1.0486 1.4596 0.057 Uiso 1 1 calc R . . . .
C029 C 1.4844(6) 0.4989(5) 1.3408(3) 0.0425(12) Uani 1 1 d . . . . .
H02C H 1.3882 0.4843 1.3328 0.051 Uiso 1 1 calc R . . . .
H02D H 1.5023 0.4739 1.2892 0.051 Uiso 1 1 calc R . . . .
C02A C 0.3288(5) 0.0746(4) 0.6908(3) 0.0415(12) Uani 1 1 d . . . . .
H8AA H 0.3454 0.0826 0.6368 0.050 Uiso 1 1 calc R . . . .
HG H 0.2392 0.0910 0.6874 0.050 Uiso 1 1 calc R . . . .
C02B C 0.3394(5) -0.0425(4) 0.7134(3) 0.0416(12) Uani 1 1 d . . . . .
H9AA H 0.3312 -0.0469 0.7697 0.050 Uiso 1 1 calc R . . . .
HH H 0.4277 -0.0589 0.7133 0.050 Uiso 1 1 calc R . . . .
C02C C 1.2737(5) 0.8834(4) 1.4208(3) 0.0401(12) Uani 1 1 d . . . . .
C02D C 0.7978(6) 0.8511(5) 0.8122(4) 0.0472(14) Uani 1 1 d . . . . .
H0BA H 0.8530 0.9112 0.8484 0.057 Uiso 1 1 calc R . . . .
C02E C 1.2130(6) 0.5248(4) 1.4412(3) 0.0411(12) Uani 1 1 d . . . . .
H02E H 1.3068 0.5400 1.4422 0.049 Uiso 1 1 calc R . . . .
H02F H 1.1639 0.4838 1.3878 0.049 Uiso 1 1 calc R . . . .
C02F C 0.6320(6) 0.1665(5) 0.9406(4) 0.0440(13) Uani 1 1 d . . . . .
H1BA H 0.5437 0.1750 0.9461 0.053 Uiso 1 1 calc R . . . .
HI H 0.6959 0.1872 0.9948 0.053 Uiso 1 1 calc R . . . .
C02G C 0.2446(7) -0.2484(5) 0.6830(4) 0.0574(16) Uani 1 1 d . . . . .
H2BA H 0.1735 -0.3012 0.6457 0.086 Uiso 1 1 calc GR . . . .
HJ H 0.2356 -0.2505 0.7386 0.086 Uiso 1 1 calc GR . . . .
HK H 0.3294 -0.2695 0.6813 0.086 Uiso 1 1 calc GR . . . .
C02H C 1.5498(6) 0.4323(5) 1.4073(3) 0.0453(13) Uani 1 1 d . . . . .
H02G H 1.5305 0.4571 1.4586 0.054 Uiso 1 1 calc R . . . .
H02H H 1.6460 0.4489 1.4161 0.054 Uiso 1 1 calc R . . . .
C02I C 1.5067(7) 0.3059(5) 1.3893(4) 0.0560(15) Uani 1 1 d . . . . .
H02I H 1.5253 0.2805 1.3386 0.084 Uiso 1 1 calc GR . . . .
H02J H 1.4122 0.2882 1.3835 0.084 Uiso 1 1 calc GR . . . .
H02K H 1.5548 0.2678 1.4344 0.084 Uiso 1 1 calc GR . . . .
C02J C 1.2401(7) 0.3391(5) 1.4980(4) 0.0523(15) Uani 1 1 d . . . . .
H02L H 1.1840 0.2980 1.4471 0.079 Uiso 1 1 calc GR . . . .
H02M H 1.2322 0.2962 1.5440 0.079 Uiso 1 1 calc GR . . . .
H02N H 1.3317 0.3499 1.4958 0.079 Uiso 1 1 calc GR . . . .
C02K C 1.4069(6) 0.8433(5) 1.4297(3) 0.0442(13) Uani 1 1 d . . . . .
H02O H 1.4652 0.8729 1.4842 0.053 Uiso 1 1 calc R . . . .
H02P H 1.3931 0.7605 1.4281 0.053 Uiso 1 1 calc R . . . .
C02L C 1.3594(6) 0.8181(5) 1.0915(4) 0.0500(14) Uani 1 1 d . . . . .
H02Q H 1.4157 0.8796 1.0806 0.060 Uiso 1 1 calc R . . . .
C02M C 1.5320(5) 0.6237(5) 1.3604(4) 0.0436(13) Uani 1 1 d . . . . .
H02R H 1.5351 0.6460 1.4177 0.052 Uiso 1 1 calc R . . . .
H02S H 1.6218 0.6417 1.3541 0.052 Uiso 1 1 calc R . . . .
C02N C 1.0115(8) 1.0432(5) 1.1404(4) 0.0569(17) Uani 1 1 d . . . . .
C02O C 0.5733(9) -0.1567(6) 0.9381(6) 0.073(2) Uani 1 1 d . . . . .
H3BA H 0.5221 -0.1729 0.8809 0.109 Uiso 1 1 calc GR . . . .
HL H 0.5317 -0.2036 0.9721 0.109 Uiso 1 1 calc GR . . . .
HM H 0.6626 -0.1728 0.9438 0.109 Uiso 1 1 calc GR . . . .
C02P C 1.6123(6) 0.9406(6) 1.2505(5) 0.0639(19) Uani 1 1 d . . . . .
H02T H 1.6585 0.9634 1.2121 0.077 Uiso 1 1 calc R . . . .
C02Q C 0.5789(7) -0.0338(5) 0.9651(5) 0.0578(16) Uani 1 1 d . . . . .
H4BA H 0.4891 -0.0200 0.9640 0.069 Uiso 1 1 calc R . . . .
HN H 0.6339 -0.0176 1.0222 0.069 Uiso 1 1 calc R . . . .
C02R C 1.5982(6) 1.0193(6) 1.3085(5) 0.067(2) Uani 1 1 d . . . . .
H02U H 1.6349 1.0956 1.3095 0.081 Uiso 1 1 calc R . . . .
C02S C 0.8021(6) 0.4897(5) 1.2554(5) 0.0608(17) Uani 1 1 d . . . . .
H02V H 0.7548 0.4831 1.1966 0.073 Uiso 1 1 calc R . . . .
H02W H 0.7574 0.5370 1.2851 0.073 Uiso 1 1 calc R . . . .
C02T C 0.9575(11) 1.1319(6) 1.1028(5) 0.086(3) Uani 1 1 d . . . . .
H02X H 0.8999 1.1190 1.0492 0.103 Uiso 1 1 calc R . . . .
C02U C 0.7983(6) 0.3753(5) 1.2859(4) 0.0575(16) Uani 1 1 d . . . . .
H02Y H 0.8273 0.3252 1.2485 0.069 Uiso 1 1 calc R . . . .
HO H 0.7060 0.3454 1.2828 0.069 Uiso 1 1 calc R . . . .
C02V C 1.0990(10) 1.0597(7) 1.2170(4) 0.091(3) Uani 1 1 d . . . . .
H02Z H 1.1344 0.9984 1.2423 0.109 Uiso 1 1 calc R . . . .
C02W C 0.8816(7) 0.3697(7) 1.3723(5) 0.070(2) Uani 1 1 d . . . . .
H02 H 0.8543 0.4210 1.4098 0.084 Uiso 1 1 calc R . . . .
HP H 0.9744 0.3973 1.3753 0.084 Uiso 1 1 calc R . . . .
C02X C 1.3414(15) 0.4426(13) 1.0877(10) 0.061(4) Uani 0.597(19) 1 d . U P A 1
H0AA H 1.3430 0.4748 1.0358 0.073 Uiso 0.597(19) 1 calc R . P A 1
HQ H 1.2492 0.4101 1.0828 0.073 Uiso 0.597(19) 1 calc R . P A 1
C02Y C 1.422(2) 0.3470(17) 1.0957(14) 0.085(5) Uani 0.597(19) 1 d . U P A 1
H1AA H 1.4277 0.3167 1.0419 0.102 Uiso 0.597(19) 1 calc R . P A 1
HR H 1.5111 0.3705 1.1324 0.102 Uiso 0.597(19) 1 calc R . P A 1
C02Z C 1.1350(16) 1.1683(8) 1.2572(5) 0.158(7) Uani 1 1 d . . . . .
H2AA H 1.1979 1.1815 1.3090 0.189 Uiso 1 1 calc R . . . .
C030 C 1.078(2) 1.2566(8) 1.2209(6) 0.182(9) Uani 1 1 d . . . . .
H030 H 1.1010 1.3297 1.2490 0.218 Uiso 1 1 calc R . . . .
C031 C 0.8727(9) 0.2526(8) 1.4022(6) 0.085(2) Uani 1 1 d . . . . .
H03A H 0.8959 0.2003 1.3642 0.128 Uiso 1 1 calc GR . . . .
H03B H 0.7830 0.2275 1.4048 0.128 Uiso 1 1 calc GR . . . .
H03C H 0.9337 0.2550 1.4566 0.128 Uiso 1 1 calc GR . . . .
C032 C 0.9875(17) 1.2392(7) 1.1433(6) 0.139(6) Uani 1 1 d . . . . .
H032 H 0.9477 1.2993 1.1190 0.166 Uiso 1 1 calc R . . . .
C1 C 1.3479(15) 0.2716(12) 1.1288(10) 0.083(5) Uani 0.597(19) 1 d . U P A 1
H1A H 1.2575 0.2496 1.0930 0.100 Uiso 0.597(19) 1 calc R . P A 1
H1B H 1.3446 0.3003 1.1836 0.100 Uiso 0.597(19) 1 calc R . P A 1
C3 C 1.399(4) 0.467(2) 1.0842(18) 0.083(8) Uani 0.403(19) 1 d . U P A 2
H3A H 1.4722 0.5039 1.0647 0.099 Uiso 0.403(19) 1 calc R . P A 2
H3B H 1.3187 0.4483 1.0381 0.099 Uiso 0.403(19) 1 calc R . P A 2
C4 C 1.4353(19) 0.3617(14) 1.1305(10) 0.046(5) Uani 0.403(19) 1 d . . P A 2
H4A H 1.5315 0.3721 1.1549 0.055 Uiso 0.403(19) 1 calc R . P A 2
H4B H 1.3930 0.3569 1.1756 0.055 Uiso 0.403(19) 1 calc R . P A 2
C1A C 1.3926(19) 0.2500(13) 1.0750(10) 0.061(6) Uani 0.403(19) 1 d . U P A 2
H1AB H 1.4342 0.2517 1.0295 0.074 Uiso 0.403(19) 1 calc R . P A 2
H1AC H 1.2960 0.2348 1.0521 0.074 Uiso 0.403(19) 1 calc R . P A 2
C2A C 1.4418(17) 0.1593(10) 1.1336(10) 0.167(6) Uani 1 1 d . U . . .
H2AB H 1.4294 0.1243 1.0796 0.250 Uiso 0.597(19) 1 d R . P A 1
H2AC H 1.4146 0.1053 1.1671 0.250 Uiso 0.597(19) 1 d R . P A 1
H2AD H 1.5338 0.1883 1.1566 0.250 Uiso 0.597(19) 1 d R . P A 1
H2AE H 1.3685 0.1095 1.1397 0.250 Uiso 0.403(19) 1 d R . P A 2
H2AF H 1.4923 0.1961 1.1859 0.250 Uiso 0.403(19) 1 d R . P A 2
H2AG H 1.4969 0.1175 1.1109 0.250 Uiso 0.403(19) 1 d R . P A 2
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_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-cdz8g 2022
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
C00O O001 C023 114.0(4) . . ?
C00U O002 C02F 112.1(4) . . ?
C01G O003 C01O 111.9(3) . . ?
C010 O005 C020 115.9(4) . . ?
C00F O006 C02S 113.8(4) . . ?
C013 O007 C02A 114.9(4) . . ?
C01X O008 C02X 114.0(8) . . ?
C01X O008 C3 112.9(11) . . ?
C01Z O009 C02M 113.2(4) . . ?
C00Q C00B C00C 128.5(5) . . ?
C00W C00B C00C 108.3(4) . . ?
C00W C00B C00Q 120.3(4) . . ?
C019 C00C C00B 107.4(4) . . ?
C01V C00C C00B 129.6(5) . . ?
C01V C00C C019 119.7(5) . . ?
C00U C00D C00Z 121.7(4) . . ?
C00U C00D C01L 117.3(5) . . ?
C01L C00D C00Z 120.9(4) . . ?
C00O C00E C00Z 121.1(4) . . ?
C014 C00E C00O 117.8(4) . . ?
C014 C00E C00Z 121.1(4) . . ?
O006 C00F C01C 121.5(4) . . ?
C00W C00F O006 119.1(5) . . ?
C00W C00F C01C 118.8(5) . . ?
C00S C00G C00X 110.3(4) . . ?
C010 C00G C00S 120.2(5) . . ?
C010 C00G C00X 126.8(5) . . ?
C00Y C00H C00P 119.3(4) . . ?
C013 C00H C00P 121.2(5) . . ?
C013 C00H C00Y 117.2(5) . . ?
H00A C00I H00B 108.8 . . ?
C00T C00I H00A 110.6 . . ?
C00T C00I H00B 110.6 . . ?
C00T C00I C00V 105.5(4) . . ?
C00V C00I H00A 110.6 . . ?
C00V C00I H00B 110.6 . . ?
C00U C00J C00P 121.6(4) . . ?
C018 C00J C00P 119.9(5) . . ?
C018 C00J C00U 117.7(5) . . ?
O004 C00K C00Q 121.3(5) . . ?
O004 C00K C02N 120.5(5) . . ?
C00Q C00K C02N 118.2(4) . . ?
H00C C00L H00D 107.5 . . ?
C021 C00L H00C 108.6 . . ?
C021 C00L H00D 108.6 . . ?
C025 C00L H00C 108.6 . . ?
C025 C00L H00D 108.6 . . ?
C025 C00L C021 114.8(5) . . ?
C017 C00M C012 121.0(5) . . ?
C017 C00M C01G 117.5(5) . . ?
C01G C00M C012 121.2(5) . . ?
C01H C00N C00S 108.6(4) . . ?
C01H C00N C01S 119.3(4) . . ?
C01S C00N C00S 128.4(4) . . ?
O001 C00O C00E 118.9(4) . . ?
O001 C00O C00V 119.2(4) . . ?
C00E C00O C00V 121.9(4) . . ?
C00H C00P C00J 105.5(4) . . ?
C00H C00P H00E 110.6 . . ?
C00H C00P H00F 110.6 . . ?
C00J C00P H00E 110.6 . . ?
C00J C00P H00F 110.6 . . ?
H00E C00P H00F 108.8 . . ?
C00B C00Q C00K 122.8(4) . . ?
C01W C00Q C00B 116.7(5) . . ?
C01W C00Q C00K 120.2(5) . . ?
C018 C00R H00R 120.1 . . ?
C018 C00R C01L 119.7(5) . . ?
C01L C00R H00R 120.1 . . ?
C00G C00S C00N 108.1(4) . . ?
C015 C00S C00G 119.8(5) . . ?
C015 C00S C00N 129.0(5) . . ?
C010 C00T C00I 120.8(5) . . ?
C010 C00T C01B 118.1(5) . . ?
C01B C00T C00I 118.7(5) . . ?
O002 C00U C00J 118.8(4) . . ?
C00D C00U O002 118.7(4) . . ?
C00D C00U C00J 122.5(4) . . ?
C00O C00V C00I 122.2(4) . . ?
C01P C00V C00I 118.9(5) . . ?
C01P C00V C00O 118.2(4) . . ?
C00B C00W C01E 111.0(4) . . ?
C00F C00W C00B 121.0(5) . . ?
C00F C00W C01E 125.9(5) . . ?
C00G C00X H00G 111.6 . . ?
C00G C00X H00H 111.6 . . ?
H00G C00X H00H 109.4 . . ?
C01H C00X C00G 101.0(4) . . ?
C01H C00X H00G 111.6 . . ?
C01H C00X H00H 111.6 . . ?
C00H C00Y H00Y 118.3 . . ?
C01S C00Y C00H 123.5(4) . . ?
C01S C00Y H00Y 118.3 . . ?
C00D C00Z H00I 108.2 . . ?
C00D C00Z H00J 108.2 . . ?
C00E C00Z C00D 116.2(4) . . ?
C00E C00Z H00I 108.2 . . ?
C00E C00Z H00J 108.2 . . ?
H00I C00Z H00J 107.4 . . ?
O005 C010 C00G 121.9(5) . . ?
O005 C010 C00T 118.0(5) . . ?
C00G C010 C00T 119.3(5) . . ?
C016 C011 C01J 120.6(5) . . ?
C01Y C011 C016 119.7(5) . . ?
C01Y C011 C01J 119.7(5) . . ?
C00M C012 H01A 110.6 . . ?
C00M C012 H01B 110.6 . . ?
C00M C012 C01C 105.8(4) . . ?
H01A C012 H01B 108.7 . . ?
C01C C012 H01A 110.6 . . ?
C01C C012 H01B 110.6 . . ?
O007 C013 C00H 119.6(4) . . ?
O007 C013 C01H 120.3(5) . . ?
C01H C013 C00H 119.2(5) . . ?
C00E C014 H014 119.3 . . ?
C01F C014 C00E 121.5(5) . . ?
C01F C014 H014 119.3 . . ?
C00S C015 H015 121.2 . . ?
C01B C015 C00S 117.6(5) . . ?
C01B C015 H015 121.2 . . ?
C011 C016 H016 120.1 . . ?
C01M C016 C011 119.8(5) . . ?
C01M C016 H016 120.1 . . ?
C00M C017 H017 119.4 . . ?
C01N C017 C00M 121.2(5) . . ?
C01N C017 H017 119.4 . . ?
C00J C018 H018 119.5 . . ?
C00R C018 C00J 120.9(5) . . ?
C00R C018 H018 119.5 . . ?
C00C C019 C01E 110.7(4) . . ?
C01X C019 C00C 120.4(5) . . ?
C01X C019 C01E 126.3(5) . . ?
C01Y C01A H01I 119.8 . . ?
C02D C01A H01I 119.8 . . ?
C02D C01A C01Y 120.4(5) . . ?
C00T C01B H01J 118.6 . . ?
C015 C01B C00T 122.8(5) . . ?
C015 C01B H01J 118.6 . . ?
C00F C01C C012 120.4(5) . . ?
C01W C01C C00F 118.4(4) . . ?
C01W C01C C012 118.4(5) . . ?
H01K C01D H01L 107.8 . . ?
C01K C01D H01K 109.1 . . ?
C01K C01D H01L 109.1 . . ?
C020 C01D H01K 109.1 . . ?
C020 C01D H01L 109.1 . . ?
C020 C01D C01K 112.5(4) . . ?
C00W C01E C019 101.0(4) . . ?
C00W C01E H01C 111.6 . . ?
C00W C01E H01D 111.6 . . ?
C019 C01E H01C 111.6 . . ?
C019 C01E H01D 111.6 . . ?
H01C C01E H01D 109.4 . . ?
C014 C01F H01M 120.0 . . ?
C014 C01F C01P 120.0(5) . . ?
C01P C01F H01M 120.0 . . ?
O003 C01G C00M 118.4(4) . . ?
O003 C01G C02C 119.4(5) . . ?
C02C C01G C00M 122.3(5) . . ?
C00N C01H C00X 110.1(4) . . ?
C013 C01H C00N 121.4(5) . . ?
C013 C01H C00X 125.7(5) . . ?
H01O C01I H01P 107.7 . . ?
C02B C01I H01O 108.9 . . ?
C02B C01I H01P 108.9 . . ?
C02B C01I C02G 113.5(5) . . ?
C02G C01I H01O 108.9 . . ?
C02G C01I H01P 108.9 . . ?
O00A C01J C011 119.8(5) . . ?
O00A C01J C01S 120.5(4) . . ?
C011 C01J C01S 119.8(4) . . ?
C01D C01K H01Q 109.3 . . ?
C01D C01K H01R 109.3 . . ?
C01D C01K C01Q 111.5(5) . . ?
H01Q C01K H01R 108.0 . . ?
C01Q C01K H01Q 109.3 . . ?
C01Q C01K H01R 109.3 . . ?
C00D C01L H01S 119.2 . . ?
C00R C01L C00D 121.6(5) . . ?
C00R C01L H01S 119.2 . . ?
C016 C01M H01T 120.1 . . ?
C02D C01M C016 119.7(6) . . ?
C02D C01M H01T 120.1 . . ?
C017 C01N H01N 120.1 . . ?
C028 C01N C017 119.8(5) . . ?
C028 C01N H01N 120.1 . . ?
O003 C01O H01E 109.6 . . ?
O003 C01O H01F 109.6 . . ?
O003 C01O C02E 110.3(4) . . ?
H01E C01O H01F 108.1 . . ?
C02E C01O H01E 109.6 . . ?
C02E C01O H01F 109.6 . . ?
C00V C01P C01F 120.5(5) . . ?
C00V C01P H01U 119.8 . . ?
C01F C01P H01U 119.8 . . ?
C01K C01Q H01X 109.5 . . ?
C01K C01Q H01Y 109.5 . . ?
C01K C01Q H 109.5 . . ?
H01X C01Q H01Y 109.5 . . ?
H01X C01Q H 109.5 . . ?
H01Y C01Q H 109.5 . . ?
C01X C01R C027 120.9(5) . . ?
C01X C01R C02L 117.9(5) . . ?
C02L C01R C027 118.7(6) . . ?
C00N C01S C01J 121.6(4) . . ?
C00Y C01S C00N 117.4(5) . . ?
C00Y C01S C01J 120.7(4) . . ?
H01G C01T H01H 107.9 . . ?
C02E C01T H01G 109.2 . . ?
C02E C01T H01H 109.2 . . ?
C02J C01T H01G 109.2 . . ?
C02J C01T H01H 109.2 . . ?
C02J C01T C02E 112.0(5) . . ?
C01Z C01U C02K 121.9(5) . . ?
C026 C01U C01Z 117.1(6) . . ?
C026 C01U C02K 121.0(6) . . ?
C00C C01V H01V 121.1 . . ?
C02L C01V C00C 117.8(5) . . ?
C02L C01V H01V 121.1 . . ?
C00Q C01W C01C 122.6(5) . . ?
C00Q C01W H01W 118.7 . . ?
C01C C01W H01W 118.7 . . ?
O008 C01X C01R 119.6(5) . . ?
C019 C01X O008 120.3(5) . . ?
C019 C01X C01R 119.5(5) . . ?
C011 C01Y H01Z 120.2 . . ?
C01A C01Y C011 119.6(5) . . ?
C01A C01Y H01Z 120.2 . . ?
O009 C01Z C01U 120.1(5) . . ?
O009 C01Z C024 117.4(5) . . ?
C024 C01Z C01U 122.4(5) . . ?
O005 C020 C01D 107.1(4) . . ?
O005 C020 H3AA 110.3 . . ?
O005 C020 HA 110.3 . . ?
C01D C020 H3AA 110.3 . . ?
C01D C020 HA 110.3 . . ?
H3AA C020 HA 108.5 . . ?
C00L C021 H4AA 109.2 . . ?
C00L C021 HB 109.2 . . ?
H4AA C021 HB 107.9 . . ?
C023 C021 C00L 112.0(4) . . ?
C023 C021 H4AA 109.2 . . ?
C023 C021 HB 109.2 . . ?
H5AA C022 HC 108.0 . . ?
C02F C022 H5AA 109.3 . . ?
C02F C022 HC 109.3 . . ?
C02F C022 C02Q 111.6(5) . . ?
C02Q C022 H5AA 109.3 . . ?
C02Q C022 HC 109.3 . . ?
O001 C023 C021 113.5(4) . . ?
O001 C023 H6AA 108.9 . . ?
O001 C023 HD 108.9 . . ?
C021 C023 H6AA 108.9 . . ?
C021 C023 HD 108.9 . . ?
H6AA C023 HD 107.7 . . ?
C01Z C024 C027 121.9(5) . . ?
C01Z C024 C02P 117.5(6) . . ?
C02P C024 C027 120.1(6) . . ?
C00L C025 H7AA 109.5 . . ?
C00L C025 HE 109.5 . . ?
C00L C025 HF 109.5 . . ?
H7AA C025 HE 109.5 . . ?
H7AA C025 HF 109.5 . . ?
HE C025 HF 109.5 . . ?
C01U C026 H026 119.1 . . ?
C02R C026 C01U 121.8(7) . . ?
C02R C026 H026 119.1 . . ?
C01R C027 C024 105.4(5) . . ?
C01R C027 H02A 110.7 . . ?
C01R C027 H02B 110.7 . . ?
C024 C027 H02A 110.7 . . ?
C024 C027 H02B 110.7 . . ?
H02A C027 H02B 108.8 . . ?
C01N C028 H028 119.2 . . ?
C01N C028 C02C 121.6(5) . . ?
C02C C028 H028 119.2 . . ?
H02C C029 H02D 107.9 . . ?
C02H C029 H02C 109.2 . . ?
C02H C029 H02D 109.2 . . ?
C02H C029 C02M 112.1(5) . . ?
C02M C029 H02C 109.2 . . ?
C02M C029 H02D 109.2 . . ?
O007 C02A H8AA 109.9 . . ?
O007 C02A HG 109.9 . . ?
O007 C02A C02B 109.1(4) . . ?
H8AA C02A HG 108.3 . . ?
C02B C02A H8AA 109.9 . . ?
C02B C02A HG 109.9 . . ?
C01I C02B H9AA 108.8 . . ?
C01I C02B HH 108.8 . . ?
C02A C02B C01I 113.9(5) . . ?
C02A C02B H9AA 108.8 . . ?
C02A C02B HH 108.8 . . ?
H9AA C02B HH 107.7 . . ?
C01G C02C C028 117.4(5) . . ?
C01G C02C C02K 120.2(5) . . ?
C028 C02C C02K 122.4(5) . . ?
C01A C02D C01M 120.8(5) . . ?
C01A C02D H0BA 119.6 . . ?
C01M C02D H0BA 119.6 . . ?
C01O C02E C01T 111.6(4) . . ?
C01O C02E H02E 109.3 . . ?
C01O C02E H02F 109.3 . . ?
C01T C02E H02E 109.3 . . ?
C01T C02E H02F 109.3 . . ?
H02E C02E H02F 108.0 . . ?
O002 C02F C022 110.7(4) . . ?
O002 C02F H1BA 109.5 . . ?
O002 C02F HI 109.5 . . ?
C022 C02F H1BA 109.5 . . ?
C022 C02F HI 109.5 . . ?
H1BA C02F HI 108.1 . . ?
C01I C02G H2BA 109.5 . . ?
C01I C02G HJ 109.5 . . ?
C01I C02G HK 109.5 . . ?
H2BA C02G HJ 109.5 . . ?
H2BA C02G HK 109.5 . . ?
HJ C02G HK 109.5 . . ?
C029 C02H H02G 108.8 . . ?
C029 C02H H02H 108.8 . . ?
C029 C02H C02I 113.9(5) . . ?
H02G C02H H02H 107.7 . . ?
C02I C02H H02G 108.8 . . ?
C02I C02H H02H 108.8 . . ?
C02H C02I H02I 109.5 . . ?
C02H C02I H02J 109.5 . . ?
C02H C02I H02K 109.5 . . ?
H02I C02I H02J 109.5 . . ?
H02I C02I H02K 109.5 . . ?
H02J C02I H02K 109.5 . . ?
C01T C02J H02L 109.5 . . ?
C01T C02J H02M 109.5 . . ?
C01T C02J H02N 109.5 . . ?
H02L C02J H02M 109.5 . . ?
H02L C02J H02N 109.5 . . ?
H02M C02J H02N 109.5 . . ?
C01U C02K C02C 116.1(5) . . ?
C01U C02K H02O 108.3 . . ?
C01U C02K H02P 108.3 . . ?
C02C C02K H02O 108.3 . . ?
C02C C02K H02P 108.3 . . ?
H02O C02K H02P 107.4 . . ?
C01R C02L H02Q 118.9 . . ?
C01V C02L C01R 122.2(5) . . ?
C01V C02L H02Q 118.9 . . ?
O009 C02M C029 109.6(4) . . ?
O009 C02M H02R 109.7 . . ?
O009 C02M H02S 109.7 . . ?
C029 C02M H02R 109.7 . . ?
C029 C02M H02S 109.7 . . ?
H02R C02M H02S 108.2 . . ?
C02T C02N C00K 117.6(6) . . ?
C02V C02N C00K 121.1(7) . . ?
C02V C02N C02T 121.3(7) . . ?
H3BA C02O HL 109.5 . . ?
H3BA C02O HM 109.5 . . ?
HL C02O HM 109.5 . . ?
C02Q C02O H3BA 109.5 . . ?
C02Q C02O HL 109.5 . . ?
C02Q C02O HM 109.5 . . ?
C024 C02P H02T 119.8 . . ?
C02R C02P C024 120.4(6) . . ?
C02R C02P H02T 119.8 . . ?
C022 C02Q C02O 113.9(6) . . ?
C022 C02Q H4BA 108.8 . . ?
C022 C02Q HN 108.8 . . ?
C02O C02Q H4BA 108.8 . . ?
C02O C02Q HN 108.8 . . ?
H4BA C02Q HN 107.7 . . ?
C026 C02R C02P 120.6(6) . . ?
C026 C02R H02U 119.7 . . ?
C02P C02R H02U 119.7 . . ?
O006 C02S H02V 109.6 . . ?
O006 C02S H02W 109.6 . . ?
O006 C02S C02U 110.3(5) . . ?
H02V C02S H02W 108.1 . . ?
C02U C02S H02V 109.6 . . ?
C02U C02S H02W 109.6 . . ?
C02N C02T H02X 119.8 . . ?
C032 C02T C02N 120.4(9) . . ?
C032 C02T H02X 119.8 . . ?
C02S C02U H02Y 108.3 . . ?
C02S C02U HO 108.3 . . ?
C02S C02U C02W 115.8(6) . . ?
H02Y C02U HO 107.4 . . ?
C02W C02U H02Y 108.3 . . ?
C02W C02U HO 108.3 . . ?
C02N C02V H02Z 120.4 . . ?
C02N C02V C02Z 119.1(9) . . ?
C02Z C02V H02Z 120.4 . . ?
C02U C02W H02 108.6 . . ?
C02U C02W HP 108.6 . . ?
C02U C02W C031 114.5(6) . . ?
H02 C02W HP 107.6 . . ?
C031 C02W H02 108.6 . . ?
C031 C02W HP 108.6 . . ?
O008 C02X H0AA 107.7 . . ?
O008 C02X HQ 107.7 . . ?
O008 C02X C02Y 118.4(14) . . ?
H0AA C02X HQ 107.1 . . ?
C02Y C02X H0AA 107.7 . . ?
C02Y C02X HQ 107.7 . . ?
C02X C02Y H1AA 111.7 . . ?
C02X C02Y HR 111.7 . . ?
H1AA C02Y HR 109.4 . . ?
C1 C02Y C02X 100.6(15) . . ?
C1 C02Y H1AA 111.7 . . ?
C1 C02Y HR 111.7 . . ?
C02V C02Z H2AA 120.1 . . ?
C030 C02Z C02V 119.8(10) . . ?
C030 C02Z H2AA 120.1 . . ?
C02Z C030 H030 119.6 . . ?
C02Z C030 C032 120.9(8) . . ?
C032 C030 H030 119.6 . . ?
C02W C031 H03A 109.5 . . ?
C02W C031 H03B 109.5 . . ?
C02W C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02T C032 C030 118.5(11) . . ?
C02T C032 H032 120.8 . . ?
C030 C032 H032 120.8 . . ?
C02Y C1 H1A 111.9 . . ?
C02Y C1 H1B 111.9 . . ?
C02Y C1 C2A 99.1(14) . . ?
H1A C1 H1B 109.6 . . ?
C2A C1 H1A 111.9 . . ?
C2A C1 H1B 111.9 . . ?
O008 C3 H3A 112.2 . . ?
O008 C3 H3B 112.2 . . ?
O008 C3 C4 97.6(19) . . ?
H3A C3 H3B 109.8 . . ?
C4 C3 H3A 112.2 . . ?
C4 C3 H3B 112.2 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C1A C4 C3 113.4(16) . . ?
C1A C4 H4A 108.9 . . ?
C1A C4 H4B 108.9 . . ?
C4 C1A H1AB 111.0 . . ?
C4 C1A H1AC 111.0 . . ?
C4 C1A C2A 104.0(13) . . ?
H1AB C1A H1AC 109.0 . . ?
C2A C1A H1AB 111.0 . . ?
C2A C1A H1AC 111.0 . . ?
C1 C2A H2AB 109.7(11) . . ?
C1 C2A H2AC 109.7(17) . . ?
C1 C2A H2AD 109.5(11) . . ?
C1A C2A H2AE 109.9(15) . . ?
C1A C2A H2AF 109.3(11) . . ?
C1A C2A H2AG 109.3(17) . . ?
H2AB C2A H2AC 109.7(13) . . ?
H2AB C2A H2AD 109(2) . . ?
H2AC C2A H2AD 109.3(13) . . ?
H2AE C2A H2AF 110(2) . . ?
H2AE C2A H2AG 109.6(13) . . ?
H2AF C2A H2AG 109.0(16) . . ?
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
O001 C00O 1.388(6) . ?
O001 C023 1.449(6) . ?
O002 C00U 1.396(6) . ?
O002 C02F 1.436(6) . ?
O003 C01G 1.380(6) . ?
O003 C01O 1.448(6) . ?
O004 C00K 1.224(6) . ?
O005 C010 1.385(6) . ?
O005 C020 1.444(6) . ?
O006 C00F 1.389(6) . ?
O006 C02S 1.444(7) . ?
O007 C013 1.384(6) . ?
O007 C02A 1.440(6) . ?
O008 C01X 1.388(7) . ?
O008 C02X 1.409(15) . ?
O008 C3 1.42(3) . ?
O009 C01Z 1.388(6) . ?
O009 C02M 1.440(7) . ?
O00A C01J 1.230(6) . ?
C00B C00C 1.472(7) . ?
C00B C00Q 1.411(7) . ?
C00B C00W 1.392(7) . ?
C00C C019 1.409(8) . ?
C00C C01V 1.403(7) . ?
C00D C00U 1.388(7) . ?
C00D C00Z 1.535(7) . ?
C00D C01L 1.399(7) . ?
C00E C00O 1.400(7) . ?
C00E C00Z 1.524(7) . ?
C00E C014 1.394(7) . ?
C00F C00W 1.382(7) . ?
C00F C01C 1.404(7) . ?
C00G C00S 1.404(7) . ?
C00G C00X 1.520(7) . ?
C00G C010 1.395(8) . ?
C00H C00P 1.508(7) . ?
C00H C00Y 1.415(7) . ?
C00H C013 1.402(7) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00T 1.512(7) . ?
C00I C00V 1.526(7) . ?
C00J C00P 1.527(7) . ?
C00J C00U 1.406(7) . ?
C00J C018 1.398(7) . ?
C00K C00Q 1.488(8) . ?
C00K C02N 1.499(8) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00L C021 1.538(8) . ?
C00L C025 1.512(8) . ?
C00M C012 1.521(7) . ?
C00M C017 1.392(7) . ?
C00M C01G 1.414(8) . ?
C00N C00S 1.457(7) . ?
C00N C01H 1.405(7) . ?
C00N C01S 1.412(7) . ?
C00O C00V 1.412(7) . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
C00Q C01W 1.389(7) . ?
C00R H00R 0.9500 . ?
C00R C018 1.384(8) . ?
C00R C01L 1.384(8) . ?
C00S C015 1.402(7) . ?
C00T C010 1.395(7) . ?
C00T C01B 1.396(8) . ?
C00V C01P 1.393(7) . ?
C00W C01E 1.507(7) . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00X C01H 1.516(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01S 1.380(7) . ?
C00Z H00I 0.9900 . ?
C00Z H00J 0.9900 . ?
C011 C016 1.404(8) . ?
C011 C01J 1.485(7) . ?
C011 C01Y 1.390(7) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C012 C01C 1.530(7) . ?
C013 C01H 1.393(7) . ?
C014 H014 0.9500 . ?
C014 C01F 1.382(8) . ?
C015 H015 0.9500 . ?
C015 C01B 1.381(8) . ?
C016 H016 0.9500 . ?
C016 C01M 1.391(7) . ?
C017 H017 0.9500 . ?
C017 C01N 1.383(9) . ?
C018 H018 0.9500 . ?
C019 C01E 1.511(7) . ?
C019 C01X 1.377(7) . ?
C01A H01I 0.9500 . ?
C01A C01Y 1.388(8) . ?
C01A C02D 1.374(9) . ?
C01B H01J 0.9500 . ?
C01C C01W 1.397(8) . ?
C01D H01K 0.9900 . ?
C01D H01L 0.9900 . ?
C01D C01K 1.519(7) . ?
C01D C020 1.513(7) . ?
C01E H01C 0.9900 . ?
C01E H01D 0.9900 . ?
C01F H01M 0.9500 . ?
C01F C01P 1.401(8) . ?
C01G C02C 1.388(7) . ?
C01I H01O 0.9900 . ?
C01I H01P 0.9900 . ?
C01I C02B 1.512(7) . ?
C01I C02G 1.513(9) . ?
C01J C01S 1.498(7) . ?
C01K H01Q 0.9900 . ?
C01K H01R 0.9900 . ?
C01K C01Q 1.520(8) . ?
C01L H01S 0.9500 . ?
C01M H01T 0.9500 . ?
C01M C02D 1.379(9) . ?
C01N H01N 0.9500 . ?
C01N C028 1.379(9) . ?
C01O H01E 0.9900 . ?
C01O H01F 0.9900 . ?
C01O C02E 1.499(8) . ?
C01P H01U 0.9500 . ?
C01Q H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01Q H 0.9800 . ?
C01R C01X 1.397(8) . ?
C01R C027 1.512(8) . ?
C01R C02L 1.408(9) . ?
C01T H01G 0.9900 . ?
C01T H01H 0.9900 . ?
C01T C02E 1.519(8) . ?
C01T C02J 1.515(8) . ?
C01U C01Z 1.409(8) . ?
C01U C026 1.396(8) . ?
C01U C02K 1.521(9) . ?
C01V H01V 0.9500 . ?
C01V C02L 1.378(8) . ?
C01W H01W 0.9500 . ?
C01Y H01Z 0.9500 . ?
C01Z C024 1.400(8) . ?
C020 H3AA 0.9900 . ?
C020 HA 0.9900 . ?
C021 H4AA 0.9900 . ?
C021 HB 0.9900 . ?
C021 C023 1.494(7) . ?
C022 H5AA 0.9900 . ?
C022 HC 0.9900 . ?
C022 C02F 1.504(7) . ?
C022 C02Q 1.511(8) . ?
C023 H6AA 0.9900 . ?
C023 HD 0.9900 . ?
C024 C027 1.527(10) . ?
C024 C02P 1.413(9) . ?
C025 H7AA 0.9800 . ?
C025 HE 0.9800 . ?
C025 HF 0.9800 . ?
C026 H026 0.9500 . ?
C026 C02R 1.370(11) . ?
C027 H02A 0.9900 . ?
C027 H02B 0.9900 . ?
C028 H028 0.9500 . ?
C028 C02C 1.399(8) . ?
C029 H02C 0.9900 . ?
C029 H02D 0.9900 . ?
C029 C02H 1.502(8) . ?
C029 C02M 1.514(8) . ?
C02A H8AA 0.9900 . ?
C02A HG 0.9900 . ?
C02A C02B 1.498(8) . ?
C02B H9AA 0.9900 . ?
C02B HH 0.9900 . ?
C02C C02K 1.536(8) . ?
C02D H0BA 0.9500 . ?
C02E H02E 0.9900 . ?
C02E H02F 0.9900 . ?
C02F H1BA 0.9900 . ?
C02F HI 0.9900 . ?
C02G H2BA 0.9800 . ?
C02G HJ 0.9800 . ?
C02G HK 0.9800 . ?
C02H H02G 0.9900 . ?
C02H H02H 0.9900 . ?
C02H C02I 1.525(8) . ?
C02I H02I 0.9800 . ?
C02I H02J 0.9800 . ?
C02I H02K 0.9800 . ?
C02J H02L 0.9800 . ?
C02J H02M 0.9800 . ?
C02J H02N 0.9800 . ?
C02K H02O 0.9900 . ?
C02K H02P 0.9900 . ?
C02L H02Q 0.9500 . ?
C02M H02R 0.9900 . ?
C02M H02S 0.9900 . ?
C02N C02T 1.392(11) . ?
C02N C02V 1.379(10) . ?
C02O H3BA 0.9800 . ?
C02O HL 0.9800 . ?
C02O HM 0.9800 . ?
C02O C02Q 1.519(9) . ?
C02P H02T 0.9500 . ?
C02P C02R 1.384(11) . ?
C02Q H4BA 0.9900 . ?
C02Q HN 0.9900 . ?
C02R H02U 0.9500 . ?
C02S H02V 0.9900 . ?
C02S H02W 0.9900 . ?
C02S C02U 1.503(9) . ?
C02T H02X 0.9500 . ?
C02T C032 1.391(11) . ?
C02U H02Y 0.9900 . ?
C02U HO 0.9900 . ?
C02U C02W 1.520(10) . ?
C02V H02Z 0.9500 . ?
C02V C02Z 1.402(12) . ?
C02W H02 0.9900 . ?
C02W HP 0.9900 . ?
C02W C031 1.530(11) . ?
C02X H0AA 0.9900 . ?
C02X HQ 0.9900 . ?
C02X C02Y 1.52(2) . ?
C02Y H1AA 0.9900 . ?
C02Y HR 0.9900 . ?
C02Y C1 1.37(2) . ?
C02Z H2AA 0.9500 . ?
C02Z C030 1.39(2) . ?
C030 H030 0.9500 . ?
C030 C032 1.406(19) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H032 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2A 1.79(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.57(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C1A 1.548(19) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C1A C2A 1.57(2) . ?
C2A H2AB 0.961(18) . ?
C2A H2AC 0.956(18) . ?
C2A H2AD 0.966(17) . ?
C2A H2AE 0.954(19) . ?
C2A H2AF 0.962(15) . ?
C2A H2AG 0.96(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00O C00V C00I 12.0(7) . . . . ?
O001 C00O C00V C01P -178.2(4) . . . . ?
O003 C01G C02C C028 -175.6(4) . . . . ?
O003 C01G C02C C02K 1.5(7) . . . . ?
O003 C01O C02E C01T -173.2(5) . . . . ?
O004 C00K C00Q C00B 50.0(7) . . . . ?
O004 C00K C00Q C01W -136.3(5) . . . . ?
O004 C00K C02N C02T 29.8(10) . . . . ?
O004 C00K C02N C02V -149.3(7) . . . . ?
O006 C00F C00W C00B -178.7(4) . . . . ?
O006 C00F C00W C01E -16.7(7) . . . . ?
O006 C00F C01C C012 24.3(7) . . . . ?
O006 C00F C01C C01W -174.6(4) . . . . ?
O006 C02S C02U C02W 51.6(8) . . . . ?
O007 C013 C01H C00N -176.3(4) . . . . ?
O007 C013 C01H C00X -16.8(7) . . . . ?
O007 C02A C02B C01I 175.6(5) . . . . ?
O008 C02X C02Y C1 96.1(17) . . . . ?
O008 C3 C4 C1A 148.1(19) . . . . ?
O009 C01Z C024 C027 8.7(8) . . . . ?
O009 C01Z C024 C02P -178.9(5) . . . . ?
O00A C01J C01S C00N 60.1(7) . . . . ?
O00A C01J C01S C00Y -126.2(5) . . . . ?
C00B C00C C019 C01E 8.1(5) . . . . ?
C00B C00C C019 C01X -154.8(4) . . . . ?
C00B C00C C01V C02L 143.9(6) . . . . ?
C00B C00Q C01W C01C -5.4(7) . . . . ?
C00B C00W C01E C019 12.7(5) . . . . ?
C00C C00B C00Q C00K 28.2(7) . . . . ?
C00C C00B C00Q C01W -145.8(5) . . . . ?
C00C C00B C00W C00F 155.9(4) . . . . ?
C00C C00B C00W C01E -8.6(5) . . . . ?
C00C C019 C01E C00W -12.4(5) . . . . ?
C00C C019 C01X O008 179.0(4) . . . . ?
C00C C019 C01X C01R 8.6(7) . . . . ?
C00C C01V C02L C01R 4.2(9) . . . . ?
C00E C00O C00V C00I -164.6(5) . . . . ?
C00E C00O C00V C01P 5.2(7) . . . . ?
C00E C014 C01F C01P 1.0(9) . . . . ?
C00F O006 C02S C02U 168.9(5) . . . . ?
C00F C00W C01E C019 -150.9(5) . . . . ?
C00F C01C C01W C00Q -7.9(7) . . . . ?
C00G C00S C015 C01B -12.3(7) . . . . ?
C00G C00X C01H C00N 12.9(5) . . . . ?
C00G C00X C01H C013 -148.6(5) . . . . ?
C00H C00Y C01S C00N -4.5(7) . . . . ?
C00H C00Y C01S C01J -178.4(5) . . . . ?
C00H C013 C01H C00N -7.2(8) . . . . ?
C00H C013 C01H C00X 152.3(5) . . . . ?
C00I C00T C010 O005 -21.7(6) . . . . ?
C00I C00T C010 C00G 148.2(5) . . . . ?
C00I C00T C01B C015 -152.3(5) . . . . ?
C00I C00V C01P C01F 168.8(5) . . . . ?
C00K C00Q C01W C01C -179.5(5) . . . . ?
C00K C02N C02T C032 178.6(9) . . . . ?
C00K C02N C02V C02Z 178.5(9) . . . . ?
C00L C021 C023 O001 -172.3(4) . . . . ?
C00M C012 C01C C00F 101.3(5) . . . . ?
C00M C012 C01C C01W -59.8(6) . . . . ?
C00M C017 C01N C028 2.4(8) . . . . ?
C00M C01G C02C C028 4.0(8) . . . . ?
C00M C01G C02C C02K -178.8(5) . . . . ?
C00N C00S C015 C01B 145.6(5) . . . . ?
C00O O001 C023 C021 78.2(5) . . . . ?
C00O C00E C00Z C00D -116.0(5) . . . . ?
C00O C00E C014 C01F 2.7(8) . . . . ?
C00O C00V C01P C01F -1.3(8) . . . . ?
C00P C00H C00Y C01S 155.0(5) . . . . ?
C00P C00H C013 O007 20.2(7) . . . . ?
C00P C00H C013 C01H -149.0(5) . . . . ?
C00P C00J C00U O002 -15.3(7) . . . . ?
C00P C00J C00U C00D 164.6(5) . . . . ?
C00P C00J C018 C00R -169.3(5) . . . . ?
C00Q C00B C00C C019 160.7(5) . . . . ?
C00Q C00B C00C C01V 1.9(8) . . . . ?
C00Q C00B C00W C00F -6.4(7) . . . . ?
C00Q C00B C00W C01E -170.9(4) . . . . ?
C00Q C00K C02N C02T -149.9(7) . . . . ?
C00Q C00K C02N C02V 30.9(9) . . . . ?
C00S C00G C00X C01H -13.3(5) . . . . ?
C00S C00G C010 O005 174.4(4) . . . . ?
C00S C00G C010 C00T 4.9(7) . . . . ?
C00S C00N C01H C00X -8.2(5) . . . . ?
C00S C00N C01H C013 154.2(5) . . . . ?
C00S C00N C01S C00Y -144.2(5) . . . . ?
C00S C00N C01S C01J 29.7(8) . . . . ?
C00S C015 C01B C00T 2.9(7) . . . . ?
C00T C00I C00V C00O 68.1(6) . . . . ?
C00T C00I C00V C01P -101.7(5) . . . . ?
C00U O002 C02F C022 -171.5(4) . . . . ?
C00U C00D C00Z C00E 112.8(5) . . . . ?
C00U C00D C01L C00R -1.1(8) . . . . ?
C00U C00J C00P C00H -66.0(6) . . . . ?
C00U C00J C018 C00R 0.6(8) . . . . ?
C00V C00I C00T C010 -97.9(5) . . . . ?
C00V C00I C00T C01B 64.2(6) . . . . ?
C00W C00B C00C C019 0.3(5) . . . . ?
C00W C00B C00C C01V -158.5(5) . . . . ?
C00W C00B C00Q C00K -173.5(4) . . . . ?
C00W C00B C00Q C01W 12.5(6) . . . . ?
C00W C00F C01C C012 -146.9(5) . . . . ?
C00W C00F C01C C01W 14.2(7) . . . . ?
C00X C00G C00S C00N 9.3(5) . . . . ?
C00X C00G C00S C015 171.3(4) . . . . ?
C00X C00G C010 O005 14.7(7) . . . . ?
C00X C00G C010 C00T -154.8(5) . . . . ?
C00Y C00H C00P C00J -61.4(6) . . . . ?
C00Y C00H C013 O007 -176.8(4) . . . . ?
C00Y C00H C013 C01H 14.0(7) . . . . ?
C00Z C00D C00U O002 4.2(7) . . . . ?
C00Z C00D C00U C00J -175.7(5) . . . . ?
C00Z C00D C01L C00R -180.0(5) . . . . ?
C00Z C00E C00O O001 -0.4(7) . . . . ?
C00Z C00E C00O C00V 176.3(5) . . . . ?
C00Z C00E C014 C01F -179.4(5) . . . . ?
C010 O005 C020 C01D 165.6(4) . . . . ?
C010 C00G C00S C00N -153.5(4) . . . . ?
C010 C00G C00S C015 8.5(7) . . . . ?
C010 C00G C00X C01H 148.0(5) . . . . ?
C010 C00T C01B C015 10.3(7) . . . . ?
C011 C016 C01M C02D 1.9(8) . . . . ?
C011 C01J C01S C00N -119.5(5) . . . . ?
C011 C01J C01S C00Y 54.2(7) . . . . ?
C012 C00M C017 C01N -172.7(5) . . . . ?
C012 C00M C01G O003 -11.0(7) . . . . ?
C012 C00M C01G C02C 169.4(5) . . . . ?
C012 C01C C01W C00Q 153.6(5) . . . . ?
C013 O007 C02A C02B 159.7(4) . . . . ?
C013 C00H C00P C00J 101.3(5) . . . . ?
C013 C00H C00Y C01S -8.4(7) . . . . ?
C014 C00E C00O O001 177.6(5) . . . . ?
C014 C00E C00O C00V -5.8(8) . . . . ?
C014 C00E C00Z C00D 66.2(6) . . . . ?
C014 C01F C01P C00V -1.7(9) . . . . ?
C016 C011 C01J O00A -154.5(5) . . . . ?
C016 C011 C01J C01S 25.1(7) . . . . ?
C016 C011 C01Y C01A 0.5(7) . . . . ?
C016 C01M C02D C01A -1.4(8) . . . . ?
C017 C00M C012 C01C 107.6(5) . . . . ?
C017 C00M C01G O003 175.4(4) . . . . ?
C017 C00M C01G C02C -4.2(7) . . . . ?
C017 C01N C028 C02C -2.6(9) . . . . ?
C018 C00J C00P C00H 103.5(5) . . . . ?
C018 C00J C00U O002 174.9(4) . . . . ?
C018 C00J C00U C00D -5.2(8) . . . . ?
C018 C00R C01L C00D -3.2(9) . . . . ?
C019 C00C C01V C02L -12.7(7) . . . . ?
C01B C00T C010 O005 176.0(4) . . . . ?
C01B C00T C010 C00G -14.0(7) . . . . ?
C01C C00F C00W C00B -7.3(7) . . . . ?
C01C C00F C00W C01E 154.8(5) . . . . ?
C01E C019 C01X O008 19.0(8) . . . . ?
C01E C019 C01X C01R -151.5(5) . . . . ?
C01G O003 C01O C02E -161.8(4) . . . . ?
C01G C00M C012 C01C -65.8(6) . . . . ?
C01G C00M C017 C01N 0.9(8) . . . . ?
C01G C02C C02K C01U 108.0(6) . . . . ?
C01H C00N C00S C00G -0.7(5) . . . . ?
C01H C00N C00S C015 -160.6(5) . . . . ?
C01H C00N C01S C00Y 11.6(7) . . . . ?
C01H C00N C01S C01J -174.5(4) . . . . ?
C01J C011 C016 C01M 175.5(5) . . . . ?
C01J C011 C01Y C01A -176.5(4) . . . . ?
C01K C01D C020 O005 173.5(4) . . . . ?
C01L C00D C00U O002 -174.7(4) . . . . ?
C01L C00D C00U C00J 5.4(7) . . . . ?
C01L C00D C00Z C00E -68.4(6) . . . . ?
C01L C00R C018 C00J 3.5(9) . . . . ?
C01N C028 C02C C01G -0.5(8) . . . . ?
C01N C028 C02C C02K -177.7(5) . . . . ?
C01O O003 C01G C00M -85.8(5) . . . . ?
C01O O003 C01G C02C 93.8(6) . . . . ?
C01S C00N C00S C00G 157.2(5) . . . . ?
C01S C00N C00S C015 -2.7(9) . . . . ?
C01S C00N C01H C00X -168.4(4) . . . . ?
C01S C00N C01H C013 -6.0(7) . . . . ?
C01U C01Z C024 C027 -168.3(6) . . . . ?
C01U C01Z C024 C02P 4.1(9) . . . . ?
C01U C026 C02R C02P 0.7(10) . . . . ?
C01V C00C C019 C01E 169.4(4) . . . . ?
C01V C00C C019 C01X 6.4(7) . . . . ?
C01X O008 C02X C02Y 161.0(13) . . . . ?
C01X O008 C3 C4 -172.9(13) . . . . ?
C01X C019 C01E C00W 149.2(5) . . . . ?
C01X C01R C027 C024 -101.5(6) . . . . ?
C01X C01R C02L C01V 10.5(9) . . . . ?
C01Y C011 C016 C01M -1.4(8) . . . . ?
C01Y C011 C01J O00A 22.4(7) . . . . ?
C01Y C011 C01J C01S -158.0(5) . . . . ?
C01Y C01A C02D C01M 0.5(8) . . . . ?
C01Z O009 C02M C029 -166.8(5) . . . . ?
C01Z C01U C026 C02R 0.9(9) . . . . ?
C01Z C01U C02K C02C -112.3(6) . . . . ?
C01Z C024 C027 C01R 68.8(7) . . . . ?
C01Z C024 C02P C02R -2.3(9) . . . . ?
C020 O005 C010 C00G 58.3(6) . . . . ?
C020 O005 C010 C00T -132.0(5) . . . . ?
C020 C01D C01K C01Q -177.5(4) . . . . ?
C023 O001 C00O C00E -110.6(5) . . . . ?
C023 O001 C00O C00V 72.7(6) . . . . ?
C024 C02P C02R C026 0.0(11) . . . . ?
C025 C00L C021 C023 -66.7(7) . . . . ?
C026 C01U C01Z O009 179.7(5) . . . . ?
C026 C01U C01Z C024 -3.4(8) . . . . ?
C026 C01U C02K C02C 70.2(7) . . . . ?
C027 C01R C01X O008 -25.7(8) . . . . ?
C027 C01R C01X C019 144.8(5) . . . . ?
C027 C01R C02L C01V -151.5(6) . . . . ?
C027 C024 C02P C02R 170.2(6) . . . . ?
C028 C02C C02K C01U -74.9(7) . . . . ?
C02A O007 C013 C00H 124.4(5) . . . . ?
C02A O007 C013 C01H -66.5(6) . . . . ?
C02D C01A C01Y C011 -0.1(7) . . . . ?
C02F O002 C00U C00D 102.1(5) . . . . ?
C02F O002 C00U C00J -78.0(6) . . . . ?
C02F C022 C02Q C02O 178.0(6) . . . . ?
C02G C01I C02B C02A -177.2(5) . . . . ?
C02H C029 C02M O009 -165.5(5) . . . . ?
C02J C01T C02E C01O 176.7(5) . . . . ?
C02K C01U C01Z O009 2.1(8) . . . . ?
C02K C01U C01Z C024 178.9(5) . . . . ?
C02K C01U C026 C02R 178.6(6) . . . . ?
C02L C01R C01X O008 172.7(5) . . . . ?
C02L C01R C01X C019 -16.8(8) . . . . ?
C02L C01R C027 C024 59.9(7) . . . . ?
C02M O009 C01Z C01U -87.2(6) . . . . ?
C02M O009 C01Z C024 95.8(6) . . . . ?
C02M C029 C02H C02I -178.9(5) . . . . ?
C02N C00K C00Q C00B -130.3(6) . . . . ?
C02N C00K C00Q C01W 43.4(7) . . . . ?
C02N C02T C032 C030 3.1(18) . . . . ?
C02N C02V C02Z C030 2.6(19) . . . . ?
C02P C024 C027 C01R -103.4(6) . . . . ?
C02Q C022 C02F O002 -171.3(5) . . . . ?
C02S O006 C00F C00W -118.0(5) . . . . ?
C02S O006 C00F C01C 70.8(6) . . . . ?
C02S C02U C02W C031 178.5(7) . . . . ?
C02T C02N C02V C02Z -0.7(15) . . . . ?
C02V C02N C02T C032 -2.3(15) . . . . ?
C02V C02Z C030 C032 -2(2) . . . . ?
C02X O008 C01X C019 74.6(9) . . . . ?
C02X O008 C01X C01R -114.9(9) . . . . ?
C02X C02Y C1 C2A 178.0(13) . . . . ?
C02Z C030 C032 C02T -1(2) . . . . ?
C3 O008 C01X C019 104.3(17) . . . . ?
C3 O008 C01X C01R -85.2(18) . . . . ?
C3 C4 C1A C2A 179(2) . . . . ?
