#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:37:08 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/87/7158702.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_7158702
loop_
_publ_author_name
'Hong, Kemiao'
'Yang, Xiangji'
'Zhang, Zhijing'
'Xie, Xiongda'
'Lv, Xin'
'Xu, Xinfang'
'Hu, Wenhao'
_publ_section_title
;
 Diastereoselective aldol-type interception of phenolic oxonium ylides for
 the direct assembly of 2,2-disubstituted dihydrobenzofurans.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4635
_journal_page_last               4639
_journal_paper_doi               10.1039/d2ob00723a
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C25 H21 N O5'
_chemical_formula_sum            'C25 H21 N O5'
_chemical_formula_weight         415.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-11-28 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                75.339(2)
_cell_angle_beta                 70.665(2)
_cell_angle_gamma                78.677(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8311(3)
_cell_length_b                   12.9022(3)
_cell_length_c                   14.4374(3)
_cell_measurement_reflns_used    13315
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9230
_cell_measurement_theta_min      3.5720
_cell_volume                     1996.47(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  11.00   0.50    0.20    --  -46.62  74.00 -80.00  158
  2  ω    -24.00  10.00   0.50    0.20    --  -46.62  19.00-150.00   68
  3  ω    -24.00  28.00   0.50    0.20    --  -46.62  19.00-120.00  104
  4  ω     46.00  97.00   0.50    0.20    --   46.62  74.00 -80.00  102
  5  ω     86.00 176.00   0.50    1.50    --  105.44  74.00 -80.00  180
  6  ω    135.00 176.00   0.50    1.50    --  105.44  30.00  60.00   82
  7  ω    135.00 174.00   0.50    1.50    --  105.44   0.00  90.00   78
  8  ω     91.00 130.00   0.50    1.50    --  105.44  30.00  60.00   78
  9  ω     97.00 123.00   0.50    1.50    --  105.44   0.00  90.00   52
 10  ω     69.00 107.00   0.50    1.50    --  105.44 -77.00   0.00   76
 11  ω     61.00 111.00   0.50    1.50    --  105.44-125.00  30.00  100
 12  ω     85.00 111.00   0.50    1.50    --  105.44-125.00 120.00   52
 13  ω     41.00  66.00   0.50    1.50    --  105.44 -74.00 151.00   50
 14  ω     46.00 105.00   0.50    1.50    --  105.44 -94.00  90.00  118
 15  ω     35.00  61.00   0.50    1.50    --  105.44   0.00  90.00   52
 16  ω     34.00  64.00   0.50    1.50    --  105.44 -77.00   0.00   60
 17  ω     33.00  73.00   0.50    1.50    --  105.44 -61.00 -60.00   80
 18  ω     33.00  71.00   0.50    1.50    --  105.44 -61.00 -90.00   76
 19  ω     41.00  67.00   0.50    1.50    --  105.44 -61.00-150.00   52
 20  ω     53.00  79.00   0.50    1.50    --  105.44 -94.00-180.00   52
 21  ω     52.00 110.00   0.50    1.50    --  105.44-125.00-150.00  116
 22  ω     34.00 111.00   0.50    1.50    --  105.44-125.00-120.00  154
 23  ω     39.00 110.00   0.50    1.50    --  105.44-125.00 -60.00  142
 24  ω     38.00 111.00   0.50    1.50    --  105.44-125.00  60.00  146
 25  ω     38.00  63.00   0.50    1.50    --  105.44 -94.00 150.00   50
 26  ω     23.00  94.00   0.50    0.20    --   46.62-125.00  30.00  142
 27  ω    -25.00  53.00   0.50    0.20    --   46.62 -74.00 151.00  156
 28  ω    103.00 167.00   0.50    1.50    --  105.44  61.00 -30.00  128
 29  ω     90.00 177.00   0.50    1.50    --  105.44  30.00-150.00  174
 30  ω    -69.00 -44.00   0.50    1.50    -- -100.00  74.00 -80.00   50
 31  ω    -89.00 -53.00   0.50    1.50    -- -100.00 125.00 -90.00   72
 32  ω   -112.00 -69.00   0.50    1.50    -- -100.00 125.00 -60.00   86
 33  ω    -66.00 -29.00   0.50    1.50    -- -100.00  61.00  90.00   74
 34  ω    -66.00 -28.00   0.50    1.50    -- -100.00  61.00 120.00   76
 35  ω   -110.00 -85.00   0.50    1.50    -- -100.00 -45.00  90.00   50
 36  ω   -117.00 -52.00   0.50    0.20    --  -46.62 -74.00 151.00  130
 37  ω    -99.00 -74.00   0.50    0.20    --  -46.62-125.00 -60.00   50
 38  ω   -160.00-135.00   0.50    1.50    -- -100.00 -45.00  90.00   50
 39  ω   -167.00 -80.00   0.50    1.50    -- -100.00 -74.00 151.00  174
 40  ω   -170.00 -90.00   0.50    1.50    -- -100.00 -45.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147471000
_diffrn_orient_matrix_UB_12      0.0681476000
_diffrn_orient_matrix_UB_13      0.0777528000
_diffrn_orient_matrix_UB_21      -0.1280368000
_diffrn_orient_matrix_UB_22      -0.0316152000
_diffrn_orient_matrix_UB_23      0.0549236000
_diffrn_orient_matrix_UB_31      0.0522095000
_diffrn_orient_matrix_UB_32      -0.0991182000
_diffrn_orient_matrix_UB_33      0.0654011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.296
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0410
_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)+(0.0423P)²+0.7206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7044
_reflns_number_total             8018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00723a2.cif
_cod_data_source_block           hongkm_210701
_cod_depositor_comments          'Adding full bibliography for 7158702.cif.'
_cod_original_cell_volume        1996.48(9)
_cod_database_code               7158702
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_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   0.858
_shelx_estimated_absorpt_t_min   0.797
_reflns_odcompleteness_completeness 99.87
_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 Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1E(H1EA,H1EB), C1J(H1JA,H1JB), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C17(H17), C19(H19), C1A(H1A), C1B(H1B), C1H(H1H),
 C1I(H1I), C1K(H1K), C1L(H1L), C1M(H1M), C1N(H1N), C1O(H1O), C1P(H1P), C1Q(H1Q),
  C1R(H1R), C1S(H1S), C1T(H1T), C1V(H1V), C1W(H1W), C1X(H1X), C1Y(H1Y),
 C1Z(H1Z), C20(H20), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C1U(H1UA,H1UB,H1UC), C21(H21A,H21B,H21C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_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 2.258
_oxdiff_exptl_absorpt_empirical_full_min 0.377
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.78492(8) 0.84886(7) -0.07669(6) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.70339(8) 0.64050(7) 0.59031(6) 0.0194(2) Uani 1 1 d . . . . .
O3 O 0.56789(9) 0.76666(8) 0.38835(7) 0.0224(2) Uani 1 1 d . . . . .
H3 H 0.625760 0.782806 0.339419 0.034 Uiso 1 1 calc R U . . .
O4 O 0.60561(9) 0.91502(8) 0.06377(7) 0.0237(2) Uani 1 1 d . . . . .
O5 O 1.06943(9) 0.75387(8) -0.09245(7) 0.0253(2) Uani 1 1 d . . . . .
O6 O 0.93009(9) 0.72076(8) 0.11898(7) 0.0220(2) Uani 1 1 d . . . . .
H6 H 0.877216 0.727983 0.171418 0.033 Uiso 1 1 calc R U . . .
O7 O 0.89555(9) 0.58892(9) 0.44479(7) 0.0273(2) Uani 1 1 d . . . . .
O8 O 0.69783(10) 0.85289(9) 0.18364(7) 0.0294(2) Uani 1 1 d . . . . .
O9 O 0.41045(9) 0.67858(9) 0.58109(8) 0.0290(2) Uani 1 1 d . . . . .
O10 O 0.82335(10) 0.70761(10) 0.32894(8) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.95763(10) 0.62216(9) -0.08027(8) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.47032(11) 0.81606(10) 0.62158(8) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.82689(12) 0.93901(10) -0.14543(9) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.79809(12) 0.64241(10) 0.06014(10) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.85004(12) 0.58243(11) -0.01548(10) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.68673(12) 0.53728(11) 0.64402(10) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.98121(12) 0.70616(11) -0.05145(9) 0.0195(3) Uani 1 1 d . . . . .
C6 C 0.89033(12) 0.99385(11) -0.11239(10) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.69843(12) 0.86980(10) 0.09711(10) 0.0194(3) Uani 1 1 d . . . . .
C8 C 0.89563(12) 0.93467(11) -0.00942(10) 0.0205(3) Uani 1 1 d . . . . .
H8A H 0.864030 0.981659 0.038635 0.025 Uiso 1 1 calc R U . . .
H8B H 0.977424 0.903845 -0.009847 0.025 Uiso 1 1 calc R U . . .
C9 C 1.01967(12) 0.65030(11) -0.26562(10) 0.0206(3) Uani 1 1 d . . . . .
C10 C 0.87644(12) 0.72942(11) 0.04281(9) 0.0191(3) Uani 1 1 d . . . . .
C11 C 0.70465(12) 0.49906(11) 0.73732(10) 0.0229(3) Uani 1 1 d . . . . .
H11 H 0.726803 0.542696 0.769114 0.027 Uiso 1 1 calc R U . . .
C12 C 0.65110(12) 0.47590(11) 0.59530(10) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.32468(13) 0.83146(11) 0.89220(10) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.248190 0.865015 0.890099 0.027 Uiso 1 1 calc R U . . .
C14 C 0.80997(12) 0.65450(11) 0.41280(10) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.81344(12) 0.84530(11) 0.01376(9) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.64153(13) 0.85144(11) 0.49039(10) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.35416(13) 0.81034(11) 0.98117(10) 0.0246(3) Uani 1 1 d . . . . .
H17 H 0.297489 0.829420 1.038438 0.030 Uiso 1 1 calc R U . . .
C18 C 0.60001(12) 0.75383(11) 0.47687(9) 0.0202(3) Uani 1 1 d . . . . .
C19 C 0.52277(13) 0.75225(12) 0.81026(10) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.579487 0.732539 0.753292 0.029 Uiso 1 1 calc R U . . .
C1A C 0.80827(13) 0.97128(11) -0.23861(10) 0.0223(3) Uani 1 1 d . . . . .
H1A H 0.764492 0.933582 -0.259069 0.027 Uiso 1 1 calc R U . . .
C1B C 0.90529(13) 0.69756(11) -0.27246(10) 0.0228(3) Uani 1 1 d . . . . .
H1B H 0.838669 0.689641 -0.215688 0.027 Uiso 1 1 calc R U . . .
C1C C 0.48128(12) 0.74214(11) 0.56539(10) 0.0219(3) Uani 1 1 d . . . . .
C1D C 0.40863(13) 0.80284(11) 0.80608(10) 0.0214(3) Uani 1 1 d . . . . .
C1E C 1.03814(13) 0.58253(11) -0.16836(10) 0.0235(3) Uani 1 1 d . . . . .
H1EA H 1.025253 0.508928 -0.162693 0.028 Uiso 1 1 calc R U . . .
H1EB H 1.121023 0.581438 -0.170101 0.028 Uiso 1 1 calc R U . . .
C1F C 0.68776(12) 0.64912(11) 0.49337(9) 0.0197(3) Uani 1 1 d . . . . .
C1G C 0.56132(13) 0.88392(11) 0.57660(10) 0.0229(3) Uani 1 1 d . . . . .
C1H C 0.93832(13) 1.08597(12) -0.17392(10) 0.0249(3) Uani 1 1 d . . . . .
H1H H 0.980618 1.124241 -0.152600 0.030 Uiso 1 1 calc R U . . .
C1I C 0.63234(13) 0.36970(12) 0.64065(11) 0.0259(3) Uani 1 1 d . . . . .
H1I H 0.606857 0.327314 0.609815 0.031 Uiso 1 1 calc R U . . .
C1J C 0.64048(13) 0.54367(11) 0.49626(10) 0.0231(3) Uani 1 1 d . . . . .
H1JA H 0.557454 0.557370 0.494733 0.028 Uiso 1 1 calc R U . . .
H1JB H 0.690208 0.509719 0.440929 0.028 Uiso 1 1 calc R U . . .
C1K C 0.46846(14) 0.76066(12) 0.98445(10) 0.0249(3) Uani 1 1 d . . . . .
H1K H 0.488757 0.747234 1.043735 0.030 Uiso 1 1 calc R U . . .
C1L C 0.79916(13) 0.49610(11) -0.01855(11) 0.0251(3) Uani 1 1 d . . . . .
H1L H 0.833652 0.457409 -0.069548 0.030 Uiso 1 1 calc R U . . .
C1M C 1.11859(14) 0.66464(12) -0.35060(11) 0.0276(3) Uani 1 1 d . . . . .
H1M H 1.195490 0.634755 -0.346684 0.033 Uiso 1 1 calc R U . . .
C1N C 0.55206(13) 0.73116(12) 0.89955(10) 0.0256(3) Uani 1 1 d . . . . .
H1N H 0.628221 0.697071 0.902107 0.031 Uiso 1 1 calc R U . . .
C1O C 0.69456(13) 0.61371(11) 0.13586(11) 0.0242(3) Uani 1 1 d . . . . .
H1O H 0.660300 0.652071 0.187121 0.029 Uiso 1 1 calc R U . . .
C1P C 0.89017(14) 0.75625(12) -0.36325(11) 0.0255(3) Uani 1 1 d . . . . .
H1P H 0.813576 0.786978 -0.367404 0.031 Uiso 1 1 calc R U . . .
C1Q C 0.85831(14) 1.06308(12) -0.30040(10) 0.0276(3) Uani 1 1 d . . . . .
H1Q H 0.849096 1.086724 -0.364210 0.033 Uiso 1 1 calc R U . . .
C1R C 0.73740(13) 0.90885(12) 0.43354(11) 0.0260(3) Uani 1 1 d . . . . .
H1R H 0.791482 0.888074 0.375987 0.031 Uiso 1 1 calc R U . . .
C1S C 0.68771(13) 0.39164(12) 0.78108(11) 0.0271(3) Uani 1 1 d . . . . .
H1S H 0.700154 0.362088 0.843245 0.032 Uiso 1 1 calc R U . . .
C1T C 0.65264(14) 0.32805(12) 0.73361(11) 0.0287(3) Uani 1 1 d . . . . .
H1T H 0.642475 0.256454 0.764246 0.034 Uiso 1 1 calc R U . . .
C1U C 0.49503(13) 0.94817(13) 0.13732(11) 0.0269(3) Uani 1 1 d . . . . .
H1UA H 0.428357 0.958892 0.110608 0.040 Uiso 1 1 calc R U . . .
H1UB H 0.502118 1.014387 0.152613 0.040 Uiso 1 1 calc R U . . .
H1UC H 0.481570 0.893128 0.197309 0.040 Uiso 1 1 calc R U . . .
C1V C 0.64241(13) 0.52634(12) 0.13409(12) 0.0296(3) Uani 1 1 d . . . . .
H1V H 0.572714 0.506419 0.184340 0.036 Uiso 1 1 calc R U . . .
C1W C 0.75136(15) 0.99897(12) 0.46447(12) 0.0315(3) Uani 1 1 d . . . . .
H1W H 0.816215 1.037610 0.427847 0.038 Uiso 1 1 calc R U . . .
C1X C 0.69418(14) 0.46917(12) 0.05767(12) 0.0290(3) Uani 1 1 d . . . . .
H1X H 0.658038 0.411526 0.057241 0.035 Uiso 1 1 calc R U . . .
C1Y C 0.98910(16) 0.76897(13) -0.44749(11) 0.0318(3) Uani 1 1 d . . . . .
H1Y H 0.978984 0.808235 -0.508413 0.038 Uiso 1 1 calc R U . . .
C1Z C 0.57265(15) 0.97356(12) 0.60721(11) 0.0288(3) Uani 1 1 d . . . . .
H1Z H 0.517923 0.994780 0.664305 0.035 Uiso 1 1 calc R U . . .
C20 C 0.92149(15) 1.11977(12) -0.26865(11) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.953185 1.181295 -0.311105 0.036 Uiso 1 1 calc R U . . .
C21 C 1.01453(13) 0.57397(13) 0.37303(11) 0.0287(3) Uani 1 1 d . . . . .
H21A H 1.010178 0.606575 0.306518 0.043 Uiso 1 1 calc R U . . .
H21B H 1.041536 0.498205 0.377151 0.043 Uiso 1 1 calc R U . . .
H21C H 1.070314 0.607259 0.388134 0.043 Uiso 1 1 calc R U . . .
C22 C 0.37059(13) 0.82716(13) 0.71166(10) 0.0280(3) Uani 1 1 d . . . . .
H22A H 0.313089 0.778807 0.720006 0.034 Uiso 1 1 calc R U . . .
H22B H 0.329883 0.900344 0.702872 0.034 Uiso 1 1 calc R U . . .
C23 C 0.66932(16) 1.03091(12) 0.54912(12) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.678944 1.091903 0.567595 0.039 Uiso 1 1 calc R U . . .
C24 C 1.10311(15) 0.72350(14) -0.44153(11) 0.0346(4) Uani 1 1 d . . . . .
H24 H 1.169513 0.732289 -0.498395 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C15 107.87(10) . . ?
C4 O2 C1F 108.03(10) . . ?
C18 O3 H3 109.5 . . ?
C7 O4 C1U 116.71(10) . . ?
C10 O6 H6 109.5 . . ?
C14 O7 C21 118.20(11) . . ?
C3 N1 C1E 126.96(12) . . ?
C5 N1 C3 111.65(11) . . ?
C5 N1 C1E 121.39(12) . . ?
C1C N2 C1G 111.09(12) . . ?
C1C N2 C22 123.37(13) . . ?
C1G N2 C22 125.35(13) . . ?
O1 C1 C6 113.43(11) . . ?
O1 C1 C1A 123.49(12) . . ?
C6 C1 C1A 123.08(13) . . ?
C3 C2 C10 108.63(12) . . ?
C1O C2 C3 119.80(13) . . ?
C1O C2 C10 131.50(13) . . ?
C2 C3 N1 109.74(12) . . ?
C1L C3 N1 128.39(13) . . ?
C1L C3 C2 121.85(13) . . ?
O2 C4 C11 123.08(12) . . ?
O2 C4 C12 113.32(11) . . ?
C12 C4 C11 123.60(13) . . ?
O5 C5 N1 125.48(12) . . ?
O5 C5 C10 126.40(12) . . ?
N1 C5 C10 108.12(11) . . ?
C1 C6 C8 108.67(12) . . ?
C1 C6 C1H 119.77(12) . . ?
C1H C6 C8 131.54(13) . . ?
O4 C7 C15 113.21(11) . . ?
O8 C7 O4 125.10(12) . . ?
O8 C7 C15 121.60(12) . . ?
C6 C8 H8A 111.4 . . ?
C6 C8 H8B 111.4 . . ?
C6 C8 C15 101.80(10) . . ?
H8A C8 H8B 109.3 . . ?
C15 C8 H8A 111.4 . . ?
C15 C8 H8B 111.4 . . ?
C1B C9 C1E 121.60(12) . . ?
C1M C9 C1B 119.07(12) . . ?
C1M C9 C1E 119.32(12) . . ?
O6 C10 C2 115.22(10) . . ?
O6 C10 C5 106.39(10) . . ?
O6 C10 C15 112.20(11) . . ?
C2 C10 C5 101.82(11) . . ?
C2 C10 C15 112.97(11) . . ?
C15 C10 C5 107.14(10) . . ?
C4 C11 H11 121.8 . . ?
C4 C11 C1S 116.40(13) . . ?
C1S C11 H11 121.8 . . ?
C4 C12 C1I 119.34(13) . . ?
C4 C12 C1J 108.87(12) . . ?
C1I C12 C1J 131.79(13) . . ?
C17 C13 H13 119.7 . . ?
C17 C13 C1D 120.58(13) . . ?
C1D C13 H13 119.7 . . ?
O7 C14 C1F 111.31(11) . . ?
O10 C14 O7 125.03(13) . . ?
O10 C14 C1F 123.52(12) . . ?
O1 C15 C7 110.39(10) . . ?
O1 C15 C8 107.51(10) . . ?
O1 C15 C10 106.38(10) . . ?
C7 C15 C8 108.30(11) . . ?
C7 C15 C10 110.94(10) . . ?
C8 C15 C10 113.26(11) . . ?
C1G C16 C18 108.42(12) . . ?
C1R C16 C18 131.76(13) . . ?
C1R C16 C1G 119.81(14) . . ?
C13 C17 H17 120.1 . . ?
C13 C17 C1K 119.86(13) . . ?
C1K C17 H17 120.1 . . ?
O3 C18 C16 115.97(11) . . ?
O3 C18 C1C 106.45(10) . . ?
O3 C18 C1F 111.69(11) . . ?
C16 C18 C1C 101.62(11) . . ?
C16 C18 C1F 112.59(11) . . ?
C1F C18 C1C 107.47(10) . . ?
C1D C19 H19 119.9 . . ?
C1N C19 H19 119.9 . . ?
C1N C19 C1D 120.12(13) . . ?
C1 C1A H1A 121.7 . . ?
C1 C1A C1Q 116.68(13) . . ?
C1Q C1A H1A 121.7 . . ?
C9 C1B H1B 119.7 . . ?
C1P C1B C9 120.51(13) . . ?
C1P C1B H1B 119.7 . . ?
O9 C1C N2 126.03(13) . . ?
O9 C1C C18 125.82(13) . . ?
N2 C1C C18 108.14(12) . . ?
C13 C1D C19 119.17(12) . . ?
C13 C1D C22 118.04(12) . . ?
C19 C1D C22 122.78(12) . . ?
N1 C1E C9 113.11(11) . . ?
N1 C1E H1EA 109.0 . . ?
N1 C1E H1EB 109.0 . . ?
C9 C1E H1EA 109.0 . . ?
C9 C1E H1EB 109.0 . . ?
H1EA C1E H1EB 107.8 . . ?
O2 C1F C14 109.62(10) . . ?
O2 C1F C18 105.89(10) . . ?
O2 C1F C1J 107.35(10) . . ?
C14 C1F C18 111.71(11) . . ?
C14 C1F C1J 107.36(11) . . ?
C18 C1F C1J 114.78(11) . . ?
C16 C1G N2 110.41(12) . . ?
C1Z C1G N2 127.28(14) . . ?
C1Z C1G C16 122.27(14) . . ?
C6 C1H H1H 120.9 . . ?
C6 C1H C20 118.24(14) . . ?
C20 C1H H1H 120.9 . . ?
C12 C1I H1I 120.8 . . ?
C12 C1I C1T 118.37(14) . . ?
C1T C1I H1I 120.8 . . ?
C12 C1J C1F 101.74(11) . . ?
C12 C1J H1JA 111.4 . . ?
C12 C1J H1JB 111.4 . . ?
C1F C1J H1JA 111.4 . . ?
C1F C1J H1JB 111.4 . . ?
H1JA C1J H1JB 109.3 . . ?
C17 C1K H1K 120.0 . . ?
C1N C1K C17 119.96(13) . . ?
C1N C1K H1K 120.0 . . ?
C3 C1L H1L 121.2 . . ?
C3 C1L C1X 117.53(14) . . ?
C1X C1L H1L 121.2 . . ?
C9 C1M H1M 119.9 . . ?
C9 C1M C24 120.26(14) . . ?
C24 C1M H1M 119.9 . . ?
C19 C1N H1N 119.8 . . ?
C1K C1N C19 120.30(13) . . ?
C1K C1N H1N 119.8 . . ?
C2 C1O H1O 120.5 . . ?
C2 C1O C1V 119.02(14) . . ?
C1V C1O H1O 120.5 . . ?
C1B C1P H1P 120.1 . . ?
C1Y C1P C1B 119.87(14) . . ?
C1Y C1P H1P 120.1 . . ?
C1A C1Q H1Q 119.4 . . ?
C20 C1Q C1A 121.26(13) . . ?
C20 C1Q H1Q 119.4 . . ?
C16 C1R H1R 120.7 . . ?
C16 C1R C1W 118.65(14) . . ?
C1W C1R H1R 120.7 . . ?
C11 C1S H1S 119.4 . . ?
C1T C1S C11 121.19(13) . . ?
C1T C1S H1S 119.4 . . ?
C1I C1T H1T 119.5 . . ?
C1S C1T C1I 121.07(13) . . ?
C1S C1T H1T 119.5 . . ?
O4 C1U H1UA 109.5 . . ?
O4 C1U H1UB 109.5 . . ?
O4 C1U H1UC 109.5 . . ?
H1UA C1U H1UB 109.5 . . ?
H1UA C1U H1UC 109.5 . . ?
H1UB C1U H1UC 109.5 . . ?
C1O C1V H1V 119.9 . . ?
C1X C1V C1O 120.23(14) . . ?
C1X C1V H1V 119.9 . . ?
C1R C1W H1W 119.7 . . ?
C23 C1W C1R 120.51(15) . . ?
C23 C1W H1W 119.7 . . ?
C1L C1X H1X 119.2 . . ?
C1V C1X C1L 121.55(14) . . ?
C1V C1X H1X 119.2 . . ?
C1P C1Y H1Y 119.9 . . ?
C1P C1Y C24 120.20(13) . . ?
C24 C1Y H1Y 119.9 . . ?
C1G C1Z H1Z 121.3 . . ?
C1G C1Z C23 117.36(15) . . ?
C23 C1Z H1Z 121.3 . . ?
C1H C20 H20 119.5 . . ?
C1Q C20 C1H 120.96(14) . . ?
C1Q C20 H20 119.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C1D 113.82(12) . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
C1D C22 H22A 108.8 . . ?
C1D C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C1W C23 C1Z 121.38(15) . . ?
C1W C23 H23 119.3 . . ?
C1Z C23 H23 119.3 . . ?
C1M C24 H24 120.0 . . ?
C1Y C24 C1M 120.07(14) . . ?
C1Y C24 H24 120.0 . . ?
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
O1 C1 1.3786(16) . ?
O1 C15 1.4410(15) . ?
O2 C4 1.3758(16) . ?
O2 C1F 1.4456(15) . ?
O3 H3 0.8200 . ?
O3 C18 1.4124(15) . ?
O4 C7 1.3170(16) . ?
O4 C1U 1.4533(17) . ?
O5 C5 1.2154(17) . ?
O6 H6 0.8200 . ?
O6 C10 1.4131(15) . ?
O7 C14 1.3151(17) . ?
O7 C21 1.4563(17) . ?
O8 C7 1.2104(16) . ?
O9 C1C 1.2150(19) . ?
O10 C14 1.2067(17) . ?
N1 C3 1.4082(18) . ?
N1 C5 1.3600(18) . ?
N1 C1E 1.4567(17) . ?
N2 C1C 1.3632(19) . ?
N2 C1G 1.402(2) . ?
N2 C22 1.4546(18) . ?
C1 C6 1.381(2) . ?
C1 C1A 1.3815(18) . ?
C2 C3 1.4017(19) . ?
C2 C10 1.5150(19) . ?
C2 C1O 1.385(2) . ?
C3 C1L 1.382(2) . ?
C4 C11 1.3836(19) . ?
C4 C12 1.382(2) . ?
C5 C10 1.5563(18) . ?
C6 C8 1.5050(17) . ?
C6 C1H 1.386(2) . ?
C7 C15 1.5293(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C15 1.5544(19) . ?
C9 C1B 1.395(2) . ?
C9 C1E 1.5135(18) . ?
C9 C1M 1.389(2) . ?
C10 C15 1.5553(18) . ?
C11 H11 0.9300 . ?
C11 C1S 1.394(2) . ?
C12 C1I 1.387(2) . ?
C12 C1J 1.5060(19) . ?
C13 H13 0.9300 . ?
C13 C17 1.389(2) . ?
C13 C1D 1.3925(19) . ?
C14 C1F 1.5274(19) . ?
C16 C18 1.515(2) . ?
C16 C1G 1.397(2) . ?
C16 C1R 1.384(2) . ?
C17 H17 0.9300 . ?
C17 C1K 1.389(2) . ?
C18 C1C 1.5576(19) . ?
C18 C1F 1.5524(18) . ?
C19 H19 0.9300 . ?
C19 C1D 1.393(2) . ?
C19 C1N 1.3918(19) . ?
C1A H1A 0.9300 . ?
C1A C1Q 1.393(2) . ?
C1B H1B 0.9300 . ?
C1B C1P 1.3867(19) . ?
C1D C22 1.5145(19) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1F C1J 1.556(2) . ?
C1G C1Z 1.382(2) . ?
C1H H1H 0.9300 . ?
C1H C20 1.394(2) . ?
C1I H1I 0.9300 . ?
C1I C1T 1.395(2) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1K H1K 0.9300 . ?
C1K C1N 1.382(2) . ?
C1L H1L 0.9300 . ?
C1L C1X 1.395(2) . ?
C1M H1M 0.9300 . ?
C1M C24 1.391(2) . ?
C1N H1N 0.9300 . ?
C1O H1O 0.9300 . ?
C1O C1V 1.397(2) . ?
C1P H1P 0.9300 . ?
C1P C1Y 1.381(2) . ?
C1Q H1Q 0.9300 . ?
C1Q C20 1.384(2) . ?
C1R H1R 0.9300 . ?
C1R C1W 1.402(2) . ?
C1S H1S 0.9300 . ?
C1S C1T 1.386(2) . ?
C1T H1T 0.9300 . ?
C1U H1UA 0.9600 . ?
C1U H1UB 0.9600 . ?
C1U H1UC 0.9600 . ?
C1V H1V 0.9300 . ?
C1V C1X 1.387(2) . ?
C1W H1W 0.9300 . ?
C1W C23 1.385(3) . ?
C1X H1X 0.9300 . ?
C1Y H1Y 0.9300 . ?
C1Y C24 1.383(2) . ?
C1Z H1Z 0.9300 . ?
C1Z C23 1.394(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
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
O1 C1 C6 C8 1.10(15) . . . . ?
O1 C1 C6 C1H 179.75(12) . . . . ?
O1 C1 C1A C1Q -178.82(12) . . . . ?
O2 C4 C11 C1S -178.09(12) . . . . ?
O2 C4 C12 C1I 179.30(12) . . . . ?
O2 C4 C12 C1J -0.47(15) . . . . ?
O2 C1F C1J C12 -7.92(13) . . . . ?
O3 C18 C1C O9 52.52(17) . . . . ?
O3 C18 C1C N2 -127.05(11) . . . . ?
O3 C18 C1F O2 -174.43(10) . . . . ?
O3 C18 C1F C14 66.30(14) . . . . ?
O3 C18 C1F C1J -56.21(15) . . . . ?
O4 C7 C15 O1 -16.44(15) . . . . ?
O4 C7 C15 C8 101.01(12) . . . . ?
O4 C7 C15 C10 -134.11(12) . . . . ?
O5 C5 C10 O6 -56.72(16) . . . . ?
O5 C5 C10 C2 -177.73(12) . . . . ?
O5 C5 C10 C15 63.47(16) . . . . ?
O6 C10 C15 O1 168.54(10) . . . . ?
O6 C10 C15 C7 -71.37(14) . . . . ?
O6 C10 C15 C8 50.66(14) . . . . ?
O7 C14 C1F O2 39.28(15) . . . . ?
O7 C14 C1F C18 156.33(12) . . . . ?
O7 C14 C1F C1J -77.02(14) . . . . ?
O8 C7 C15 O1 166.85(12) . . . . ?
O8 C7 C15 C8 -75.71(15) . . . . ?
O8 C7 C15 C10 49.18(17) . . . . ?
O10 C14 C1F O2 -144.88(14) . . . . ?
O10 C14 C1F C18 -27.83(19) . . . . ?
O10 C14 C1F C1J 98.82(16) . . . . ?
N1 C3 C1L C1X 176.88(12) . . . . ?
N1 C5 C10 O6 122.94(11) . . . . ?
N1 C5 C10 C2 1.93(13) . . . . ?
N1 C5 C10 C15 -116.87(11) . . . . ?
N2 C1G C1Z C23 -178.35(12) . . . . ?
C1 O1 C15 C7 109.80(11) . . . . ?
C1 O1 C15 C8 -8.14(13) . . . . ?
C1 O1 C15 C10 -129.76(11) . . . . ?
C1 C6 C8 C15 -5.75(14) . . . . ?
C1 C6 C1H C20 -0.6(2) . . . . ?
C1 C1A C1Q C20 -1.2(2) . . . . ?
C2 C3 C1L C1X -0.92(19) . . . . ?
C2 C10 C15 O1 -59.19(13) . . . . ?
C2 C10 C15 C7 60.90(14) . . . . ?
C2 C10 C15 C8 -177.07(10) . . . . ?
C2 C1O C1V C1X 0.3(2) . . . . ?
C3 N1 C5 O5 178.17(12) . . . . ?
C3 N1 C5 C10 -1.49(14) . . . . ?
C3 N1 C1E C9 99.70(15) . . . . ?
C3 C2 C10 O6 -116.37(12) . . . . ?
C3 C2 C10 C5 -1.72(13) . . . . ?
C3 C2 C10 C15 112.85(12) . . . . ?
C3 C2 C1O C1V -1.30(19) . . . . ?
C3 C1L C1X C1V -0.2(2) . . . . ?
C4 O2 C1F C14 -108.23(12) . . . . ?
C4 O2 C1F C18 131.12(11) . . . . ?
C4 O2 C1F C1J 8.07(13) . . . . ?
C4 C11 C1S C1T -1.1(2) . . . . ?
C4 C12 C1I C1T -1.2(2) . . . . ?
C4 C12 C1J C1F 5.15(14) . . . . ?
C5 N1 C3 C2 0.36(14) . . . . ?
C5 N1 C3 C1L -177.65(13) . . . . ?
C5 N1 C1E C9 -80.32(15) . . . . ?
C5 C10 C15 O1 52.13(13) . . . . ?
C5 C10 C15 C7 172.22(10) . . . . ?
C5 C10 C15 C8 -65.75(13) . . . . ?
C6 C1 C1A C1Q 0.7(2) . . . . ?
C6 C8 C15 O1 8.35(13) . . . . ?
C6 C8 C15 C7 -110.93(11) . . . . ?
C6 C8 C15 C10 125.58(11) . . . . ?
C6 C1H C20 C1Q 0.2(2) . . . . ?
C8 C6 C1H C20 177.68(14) . . . . ?
C9 C1B C1P C1Y -0.6(2) . . . . ?
C9 C1M C24 C1Y 0.6(3) . . . . ?
C10 C2 C3 N1 0.97(14) . . . . ?
C10 C2 C3 C1L 179.14(12) . . . . ?
C10 C2 C1O C1V -178.09(13) . . . . ?
C11 C4 C12 C1I -0.4(2) . . . . ?
C11 C4 C12 C1J 179.86(12) . . . . ?
C11 C1S C1T C1I -0.4(2) . . . . ?
C12 C4 C11 C1S 1.6(2) . . . . ?
C12 C1I C1T C1S 1.6(2) . . . . ?
C13 C17 C1K C1N -0.8(2) . . . . ?
C13 C1D C22 N2 167.51(13) . . . . ?
C14 C1F C1J C12 109.87(11) . . . . ?
C15 O1 C1 C6 4.60(14) . . . . ?
C15 O1 C1 C1A -175.82(12) . . . . ?
C16 C18 C1C O9 174.31(13) . . . . ?
C16 C18 C1C N2 -5.25(13) . . . . ?
C16 C18 C1F O2 53.05(14) . . . . ?
C16 C18 C1F C14 -66.23(14) . . . . ?
C16 C18 C1F C1J 171.27(11) . . . . ?
C16 C1G C1Z C23 -0.9(2) . . . . ?
C16 C1R C1W C23 -1.3(2) . . . . ?
C17 C13 C1D C19 0.2(2) . . . . ?
C17 C13 C1D C22 179.47(14) . . . . ?
C17 C1K C1N C19 0.8(2) . . . . ?
C18 C16 C1G N2 0.15(14) . . . . ?
C18 C16 C1G C1Z -177.72(12) . . . . ?
C18 C16 C1R C1W 178.48(13) . . . . ?
C18 C1F C1J C12 -125.31(11) . . . . ?
C19 C1D C22 N2 -13.3(2) . . . . ?
C1A C1 C6 C8 -178.48(12) . . . . ?
C1A C1 C6 C1H 0.2(2) . . . . ?
C1A C1Q C20 C1H 0.8(2) . . . . ?
C1B C9 C1E N1 -35.99(19) . . . . ?
C1B C9 C1M C24 -1.3(2) . . . . ?
C1B C1P C1Y C24 -0.1(2) . . . . ?
C1C N2 C1G C16 -3.86(15) . . . . ?
C1C N2 C1G C1Z 173.88(13) . . . . ?
C1C N2 C22 C1D 116.72(15) . . . . ?
C1C C18 C1F O2 -58.03(13) . . . . ?
C1C C18 C1F C14 -177.31(11) . . . . ?
C1C C18 C1F C1J 60.19(14) . . . . ?
C1D C13 C17 C1K 0.3(2) . . . . ?
C1D C19 C1N C1K -0.3(2) . . . . ?
C1E N1 C3 C2 -179.66(11) . . . . ?
C1E N1 C3 C1L 2.3(2) . . . . ?
C1E N1 C5 O5 -1.8(2) . . . . ?
C1E N1 C5 C10 178.52(10) . . . . ?
C1E C9 C1B C1P -177.78(13) . . . . ?
C1E C9 C1M C24 177.78(14) . . . . ?
C1F O2 C4 C11 174.73(12) . . . . ?
C1F O2 C4 C12 -4.95(14) . . . . ?
C1F C18 C1C O9 -67.28(16) . . . . ?
C1F C18 C1C N2 113.16(12) . . . . ?
C1G N2 C1C O9 -173.82(13) . . . . ?
C1G N2 C1C C18 5.75(14) . . . . ?
C1G N2 C22 C1D -68.74(17) . . . . ?
C1G C16 C18 O3 117.93(12) . . . . ?
C1G C16 C18 C1C 2.99(13) . . . . ?
C1G C16 C18 C1F -111.69(12) . . . . ?
C1G C16 C1R C1W -0.02(19) . . . . ?
C1G C1Z C23 C1W -0.5(2) . . . . ?
C1H C6 C8 C15 175.82(14) . . . . ?
C1I C12 C1J C1F -174.58(14) . . . . ?
C1J C12 C1I C1T 178.47(14) . . . . ?
C1M C9 C1B C1P 1.3(2) . . . . ?
C1M C9 C1E N1 144.97(14) . . . . ?
C1N C19 C1D C13 -0.2(2) . . . . ?
C1N C19 C1D C22 -179.41(14) . . . . ?
C1O C2 C3 N1 -176.49(11) . . . . ?
C1O C2 C3 C1L 1.68(19) . . . . ?
C1O C2 C10 O6 60.68(18) . . . . ?
C1O C2 C10 C5 175.34(13) . . . . ?
C1O C2 C10 C15 -70.09(17) . . . . ?
C1O C1V C1X C1L 0.5(2) . . . . ?
C1P C1Y C24 C1M 0.1(3) . . . . ?
C1R C16 C18 O3 -60.70(19) . . . . ?
C1R C16 C18 C1C -175.64(13) . . . . ?
C1R C16 C18 C1F 69.68(18) . . . . ?
C1R C16 C1G N2 178.98(12) . . . . ?
C1R C16 C1G C1Z 1.1(2) . . . . ?
C1R C1W C23 C1Z 1.5(2) . . . . ?
C1U O4 C7 O8 0.9(2) . . . . ?
C1U O4 C7 C15 -175.63(11) . . . . ?
C21 O7 C14 O10 -3.5(2) . . . . ?
C21 O7 C14 C1F 172.29(12) . . . . ?
C22 N2 C1C O9 1.4(2) . . . . ?
C22 N2 C1C C18 -179.03(11) . . . . ?
C22 N2 C1G C16 -178.97(11) . . . . ?
C22 N2 C1G C1Z -1.2(2) . . . . ?
