#------------------------------------------------------------------------------
#$Date: 2025-07-04 18:38:05 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575021.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_1575021
loop_
_publ_author_name
'Ren, Panlong'
'Zhao, Qing'
'Chi, Yonggui Robin'
'Zhu, Tingshun'
_publ_section_title
;
 Carbene-catalyzed enantioselective construction of a quasi-symmetrical
 spirocyclic hydroquinone with a minor chiral distinction
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              8940
_journal_page_last               8945
_journal_paper_doi               10.1039/D5SC01605C
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H20 F N O6'
_chemical_formula_sum            'C27 H20 F N O6'
_chemical_formula_weight         473.44
_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             2023-09-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.0280(10)
_cell_angle_beta                 94.3680(10)
_cell_angle_gamma                92.2160(10)
_cell_formula_units_Z            4
_cell_length_a                   7.79410(10)
_cell_length_b                   15.0015(2)
_cell_length_c                   18.74620(10)
_cell_measurement_reflns_used    24487
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.1260
_cell_measurement_theta_min      2.9810
_cell_volume                     2174.82(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (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      100.0(2)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  31.00   0.50    1.16    --    0.00 -82.00-120.00  122
  2  ω    -49.00  51.00   0.50    1.16    --   32.00 -48.00  30.91  200
  3  ω     85.00 124.00   0.50    1.16    --   36.00  72.00 -57.55   78
  4  ω     10.00  37.00   0.50    1.16    --   36.00  72.00 -57.55   54
  5  ω     68.00 125.00   0.50    1.16    --   40.00  72.00  78.80  114
  6  ω     14.00  46.00   0.50    1.16    --   40.00  72.00  78.80   64
  7  ω     28.00  54.00   0.50    1.80    --   48.00  73.00  -1.34   52
  8  ω     28.00  60.00   0.50    1.80    --   52.00  73.00-151.66   64
  9  ω     31.00  65.00   0.50    1.80    --   56.00  74.00  39.78   68
 10  ω     32.00  58.00   0.50    1.80    --   56.00  75.00 -93.96   52
 11  ω     30.00  59.00   0.50    1.80    --   56.00  73.00 157.14   58
 12  ω     32.00  60.00   0.50    1.80    --   60.00  75.00 107.25   56
 13  ω     32.00  60.00   0.50    1.80    --   60.00  75.00  76.38   56
 14  ω    114.00 140.00   0.50    1.80    --   60.00  75.00  76.38   52
 15  ω     32.00  58.00   0.50    1.80    --   60.00  75.00 -63.78   52
 16  ω     36.00  66.00   0.50    1.80    --   64.00  75.00-147.11   60
 17  ω     40.00  67.00   0.50    1.80    --   68.00  75.00 140.48   54
 18  ω     41.00  67.00   0.50    1.80    --   68.00  75.00 -52.10   52
 19  ω     46.00  72.00   0.50    1.80    --   72.00  69.00-102.62   52
 20  ω     44.00  93.00   0.50    1.80    --   72.00  75.00 -22.27   98
 21  ω     88.00 114.00   0.50    1.80    --   72.00  69.00-102.62   52
 22  ω     45.00  84.00   0.50    1.80    --   72.00  74.00  60.74   78
 23  ω    137.00 163.00   0.50    1.80    --   76.00  74.00  22.82   52
 24  ω     48.00  74.00   0.50    1.80    --   76.00  74.00  22.82   52
 25  ω     48.00  74.00   0.50    1.80    --   76.00  75.00 170.18   52
 26  ω     50.00  83.00   0.50    1.80    --   76.00  72.00-153.78   66
 27  ω    130.00 166.00   0.50    1.80    --   80.00  65.00 -43.77   72
 28  ω     56.00 102.00   0.50    1.80    --   80.00  65.00 -43.77   92
 29  ω     56.00  82.00   0.50    1.80    --   80.00  64.00 112.80   52
 30  ω     57.00  84.00   0.50    1.80    --   80.00  62.00 -70.10   54
 31  ω     58.00  89.00   0.50    1.80    --   84.00  70.00  74.22   62
 32  ω    101.00 172.00   0.50    1.80    --   84.00  70.00  74.22  142
 33  ω    145.00 177.00   0.50    1.80    --   88.00  69.00  39.80   64
 34  ω     63.00 142.00   0.50    1.80    --   88.00  69.00  39.80  158
 35  ω      6.00  82.00   0.50    1.80    --   95.80 -82.00  90.00  152
 36  ω     71.00 119.00   0.50    1.80    --   95.80  67.00 134.68   96
 37  ω      6.00 127.00   0.50    1.80    --   95.80 -82.00 -30.00  242
 38  ω     40.00 108.00   0.50    1.80    --   95.80 -82.00 150.00  136
 39  ω    146.00 184.00   0.50    1.80    --   95.80  60.00 104.57   76
 40  ω     71.00 178.00   0.50    1.80    --   95.80  63.00 -74.22  214
 41  ω     75.00 129.00   0.50    1.80    --   95.80  60.00 104.57  108
 42  ω     71.00 184.00   0.50    1.80    --   95.80  68.00 170.35  226
 43  ω     75.00 121.00   0.50    1.80    --   95.80  61.00-150.00   92
 44  ω     73.00 185.00   0.50    1.80    --   95.80  58.00  23.65  224
 45  ω     76.00 185.00   0.50    1.80    --   95.80  58.00 -47.63  218
 46  ω     35.00 126.00   0.50    1.80    --   95.80 -82.00  60.00  182
 47  ω    117.00 180.00   0.50    1.80    --   95.80  71.00 -27.07  126
 48  ω     70.00 131.00   0.50    1.80    --   95.80  67.00 118.71  122
 49  ω      8.00  34.00   0.50    1.80    --   95.80 -82.00  60.00   52
 50  ω     72.00 184.00   0.50    1.80    --   95.80  59.00-126.26  224
 51  ω     68.00 101.00   0.50    1.80    --   95.80  71.00 -27.07   66
 52  ω     55.00 123.00   0.50    1.80    --   95.80 -82.00-120.00  136
 53  ω     22.00  48.00   0.50    1.80    --   95.80 -82.00-120.00   52
 54  ω     69.00 182.00   0.50    1.80    --   95.80  72.00 152.64  226
 55  ω     96.00 126.00   0.50    1.80    --   95.80 -82.00 -90.00   60
 56  ω     69.00 184.00   0.50    1.80    --   95.80  75.00-127.79  230
 57  ω     39.00  90.00   0.50    1.80    --   95.80 -82.00 -90.00  102
 58  ω     91.00 117.00   0.50    1.80    --   95.80 -82.00  90.00   52
 59  ω    136.00 162.00   0.50    1.80    --   95.80  67.00 134.68   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'MicroMax 007 (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0330977000
_diffrn_orient_matrix_UB_12      -0.0971380000
_diffrn_orient_matrix_UB_13      0.0179486000
_diffrn_orient_matrix_UB_21      -0.0476807000
_diffrn_orient_matrix_UB_22      -0.0290075000
_diffrn_orient_matrix_UB_23      -0.0801593000
_diffrn_orient_matrix_UB_31      0.1897626000
_diffrn_orient_matrix_UB_32      -0.0193038000
_diffrn_orient_matrix_UB_33      -0.0100946000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51424
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.411
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Pilatus3R 200K-A'
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 6395 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         16487
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0467
_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)+(0.0901P)²+0.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                14980
_reflns_number_total             16487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01605c2.cif
_cod_data_source_block           a74_collect
_cod_database_code               1575021
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C114 H94 F4 N6 O20 '
_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   0.956
_shelx_estimated_absorpt_t_min   0.685
_reflns_odcompleteness_completeness 99.55
_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 Riding coordinates:
 C27C(H27D,H27E,H27F)
2.b Secondary CH2 refined with riding coordinates:
 C15B(H15E,H15F), C14B(H14E,H14F), C15C(H15C,H15D), C14A(H14A,H14B), C14C(H14C,
 H14D), C15A(H15A,H15B), C14(H14G,H14H), C15(H15G,H15H)
2.c Aromatic/amide H refined with riding coordinates:
 C21B(H21B), C1B(H1BA), C4B(H4B), C21(H21), C22C(H22C), C4C(H4C), C1C(H1CA),
 C22A(H22A), C1A(H1AA), C4A(H4A), C1(H1D), C4(H4), C22B(H22B), C2B(H2BA),
 C21A(H21A), C21C(H21C), C2C(H2CA), C2A(H2AA), C22(H22), C2(H2D)
2.d Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C27B(H27G,H27H,H27I), C26B(H26G,H26H,H26I), C26A(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F), C27(H27J,H27K,H27L), C25C(H25D,H25E,H25F),
 C25B(H25G,H25H,H25I), C25A(H25A,H25B,H25C), C26(H26J,H26K,H26L), C25(H25J,H25K,
 H25L)
2.e Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B), O2B(H2B), O2(H2), O2C(H2C), O1(H1), O2A(H2A), O1C(H1C)
;
_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 1.420
_oxdiff_exptl_absorpt_empirical_full_min 0.665
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
F1A F 0.3514(3) 0.51051(15) -0.02211(11) 0.0464(5) Uani 1 1 d . . . . .
O6C O 0.1506(3) 0.91452(17) 0.98425(14) 0.0396(6) Uani 1 1 d . . . . .
O5A O 0.0719(3) 0.13005(16) 0.25518(12) 0.0341(5) Uani 1 1 d . . . . .
O1A O 0.4188(3) 0.36810(17) 0.20968(14) 0.0383(6) Uani 1 1 d . . . . .
H1A H 0.436655 0.346485 0.249279 0.057 Uiso 1 1 calc R U . . .
F1B F 0.6079(3) 0.46769(16) 0.43539(12) 0.0529(6) Uani 1 1 d . . . . .
O5C O 0.1267(3) 0.81664(17) 0.85708(13) 0.0367(5) Uani 1 1 d . . . . .
O3B O 0.9186(3) 0.69964(17) 0.10824(14) 0.0390(6) Uani 1 1 d . . . . .
O4B O 0.3133(3) 0.70533(17) 0.05256(13) 0.0363(5) Uani 1 1 d . . . . .
O1B O 0.9027(3) 0.60781(18) 0.24712(14) 0.0390(6) Uani 1 1 d . . . . .
H1B H 0.962885 0.631455 0.217926 0.059 Uiso 1 1 calc R U . . .
O5B O 0.5320(3) 0.87506(16) 0.14044(12) 0.0325(5) Uani 1 1 d . . . . .
O2B O 0.2008(3) 0.63774(17) 0.17943(14) 0.0359(5) Uani 1 1 d . . . . .
H2B H 0.183635 0.665015 0.142455 0.054 Uiso 1 1 calc R U . . .
O6A O 0.1047(3) -0.04959(17) 0.25647(13) 0.0384(6) Uani 1 1 d . . . . .
O2 O 0.3120(3) 0.45022(19) 0.62376(16) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.247023 0.408370 0.634630 0.069 Uiso 1 1 calc R U . . .
O3C O 0.3003(3) 0.74292(18) 0.70303(15) 0.0432(6) Uani 1 1 d . . . . .
O2C O -0.4178(3) 0.65553(18) 0.76110(16) 0.0430(6) Uani 1 1 d . . . . .
H2C H -0.429117 0.706139 0.745829 0.065 Uiso 1 1 calc R U . . .
O1 O 0.9981(3) 0.36005(18) 0.63797(15) 0.0410(6) Uani 1 1 d . . . . .
H1 H 1.011297 0.312860 0.658394 0.061 Uiso 1 1 calc R U . . .
O3A O 0.3060(3) 0.29821(18) 0.33588(14) 0.0405(6) Uani 1 1 d . . . . .
O6B O 0.4932(3) 1.05420(17) 0.14710(14) 0.0373(5) Uani 1 1 d . . . . .
O2A O -0.2801(3) 0.40655(18) 0.14627(14) 0.0401(6) Uani 1 1 d . . . . .
H2A H -0.339356 0.388455 0.178189 0.060 Uiso 1 1 calc R U . . .
O5 O 0.4744(4) 0.18606(19) 0.54006(14) 0.0432(6) Uani 1 1 d . . . . .
F1 F 0.9736(3) 0.66311(17) 0.54887(17) 0.0682(7) Uani 1 1 d . . . . .
O4A O -0.2985(3) 0.31425(19) 0.28451(15) 0.0421(6) Uani 1 1 d . . . . .
O4C O -0.2841(4) 0.8164(2) 0.7147(2) 0.0578(8) Uani 1 1 d . . . . .
O1C O 0.2644(3) 0.56154(18) 0.76560(15) 0.0427(6) Uani 1 1 d . . . . .
H1C H 0.327026 0.599452 0.748047 0.064 Uiso 1 1 calc R U . . .
O4 O 0.2755(4) 0.2699(2) 0.68859(17) 0.0501(7) Uani 1 1 d . . . . .
O6 O 0.4556(4) 0.0764(2) 0.41873(15) 0.0518(7) Uani 1 1 d . . . . .
O3 O 0.8647(4) 0.1995(2) 0.68615(19) 0.0546(8) Uani 1 1 d . . . . .
N1B N 0.5987(4) 1.1378(2) 0.06277(17) 0.0384(7) Uani 1 1 d . . . . .
N1C N 0.1758(4) 1.0677(2) 0.99246(18) 0.0419(7) Uani 1 1 d . . . . .
N1A N -0.0236(4) -0.1260(2) 0.33901(18) 0.0398(7) Uani 1 1 d . . . . .
C16B C 0.7250(4) 0.8229(2) -0.02916(19) 0.0332(7) Uani 1 1 d . . . . .
C20B C 0.6988(5) 0.9826(2) -0.0148(2) 0.0349(7) Uani 1 1 d . . . . .
C5B C 0.6133(4) 0.5845(2) 0.27413(19) 0.0319(7) Uani 1 1 d . . . . .
C21B C 0.7478(5) 0.9049(3) -0.0551(2) 0.0369(8) Uani 1 1 d . . . . .
H21B H 0.796082 0.909476 -0.099689 0.044 Uiso 1 1 calc R U . . .
C3A C 0.2413(5) 0.4842(2) 0.0247(2) 0.0377(8) Uani 1 1 d . . . . .
C3B C 0.5525(5) 0.5106(3) 0.3781(2) 0.0389(8) Uani 1 1 d . . . . .
C9C C 0.0483(5) 0.6671(2) 0.73909(19) 0.0357(7) Uani 1 1 d . . . . .
C17B C 0.6518(4) 0.8163(2) 0.03643(18) 0.0313(7) Uani 1 1 d . . . . .
C7B C 0.3731(4) 0.6314(2) 0.19475(19) 0.0316(7) Uani 1 1 d . . . . .
C3C C -0.1009(6) 0.3917(3) 0.8349(2) 0.0458(9) Uani 1 1 d . . . . .
C19B C 0.6256(4) 0.9762(2) 0.05223(19) 0.0320(7) Uani 1 1 d . . . . .
C10B C 0.7336(4) 0.6168(2) 0.2277(2) 0.0335(7) Uani 1 1 d . . . . .
C10 C 0.8296(5) 0.3812(3) 0.63648(19) 0.0366(8) Uani 1 1 d . . . . .
C13A C -0.1419(5) 0.3198(2) 0.2817(2) 0.0357(8) Uani 1 1 d . . . . .
C18A C -0.0010(4) 0.1207(2) 0.31920(19) 0.0327(7) Uani 1 1 d . . . . .
C18C C 0.1213(4) 0.8993(2) 0.8309(2) 0.0345(7) Uani 1 1 d . . . . .
C8B C 0.4912(4) 0.6599(2) 0.15080(19) 0.0320(7) Uani 1 1 d . . . . .
C18B C 0.6038(4) 0.8898(2) 0.07810(18) 0.0301(7) Uani 1 1 d . . . . .
C24A C 0.0157(5) -0.0493(2) 0.31514(19) 0.0342(7) Uani 1 1 d . . . . .
C12B C 0.6303(4) 0.7195(2) 0.05194(18) 0.0318(7) Uani 1 1 d . . . . .
C5C C -0.0261(5) 0.5281(2) 0.7865(2) 0.0352(7) Uani 1 1 d . . . . .
C9B C 0.6715(4) 0.6543(2) 0.16691(19) 0.0323(7) Uani 1 1 d . . . . .
C5 C 0.7820(5) 0.4642(3) 0.61113(19) 0.0363(8) Uani 1 1 d . . . . .
C17C C 0.0777(5) 0.9014(2) 0.7588(2) 0.0361(8) Uani 1 1 d . . . . .
C1B C 0.3166(5) 0.5600(2) 0.3057(2) 0.0355(8) Uani 1 1 d . . . . .
H1BA H 0.196344 0.566064 0.296193 0.043 Uiso 1 1 calc R U . . .
C8A C -0.0504(5) 0.3564(2) 0.22438(19) 0.0339(7) Uani 1 1 d . . . . .
C6B C 0.4319(4) 0.5922(2) 0.25869(19) 0.0324(7) Uani 1 1 d . . . . .
C5A C 0.1885(5) 0.4156(2) 0.13195(19) 0.0331(7) Uani 1 1 d . . . . .
C10C C 0.1009(5) 0.5875(2) 0.76259(19) 0.0346(7) Uani 1 1 d . . . . .
C11A C 0.1630(5) 0.3098(2) 0.30759(19) 0.0347(7) Uani 1 1 d . . . . .
C16C C 0.0661(5) 0.9817(3) 0.7257(2) 0.0390(8) Uani 1 1 d . . . . .
C19A C -0.0295(4) 0.0364(2) 0.34696(19) 0.0330(7) Uani 1 1 d . . . . .
C20C C 0.1374(5) 1.0629(3) 0.8415(2) 0.0394(8) Uani 1 1 d . . . . .
C13B C 0.4567(4) 0.6969(2) 0.08203(19) 0.0318(7) Uani 1 1 d . . . . .
C4B C 0.6710(5) 0.5430(2) 0.3362(2) 0.0363(8) Uani 1 1 d . . . . .
H4B H 0.790567 0.537913 0.348281 0.044 Uiso 1 1 calc R U . . .
C11C C 0.1486(5) 0.7423(3) 0.71440(19) 0.0385(8) Uani 1 1 d . . . . .
C9 C 0.7051(5) 0.3254(3) 0.65675(19) 0.0351(7) Uani 1 1 d . . . . .
C7A C -0.1122(5) 0.3948(2) 0.16401(19) 0.0342(7) Uani 1 1 d . . . . .
C10A C 0.2474(4) 0.3757(2) 0.19519(19) 0.0325(7) Uani 1 1 d . . . . .
C11B C 0.7634(4) 0.6915(2) 0.11050(19) 0.0330(7) Uani 1 1 d . . . . .
C17A C -0.0389(4) 0.1973(2) 0.35824(18) 0.0324(7) Uani 1 1 d . . . . .
C13C C -0.1473(5) 0.7802(3) 0.7188(2) 0.0413(8) Uani 1 1 d . . . . .
C23B C 0.6750(5) 1.1432(3) 0.0006(2) 0.0397(8) Uani 1 1 d . . . . .
C19C C 0.1460(5) 0.9817(3) 0.8752(2) 0.0365(8) Uani 1 1 d . . . . .
C21 C 0.4758(5) -0.0490(3) 0.6456(2) 0.0455(9) Uani 1 1 d . . . . .
H21 H 0.472888 -0.100877 0.671213 0.055 Uiso 1 1 calc R U . . .
N1 N 0.4048(5) -0.0749(3) 0.4191(2) 0.0525(9) Uani 1 1 d . . . . .
C22C C 0.1604(5) 1.1447(3) 0.8861(2) 0.0447(9) Uani 1 1 d . . . . .
H22C H 0.163092 1.199893 0.864760 0.054 Uiso 1 1 calc R U . . .
C24C C 0.1608(5) 0.9914(2) 0.9523(2) 0.0376(8) Uani 1 1 d . . . . .
C12A C -0.0095(5) 0.2920(2) 0.33953(18) 0.0334(7) Uani 1 1 d . . . . .
C6 C 0.6046(5) 0.4868(3) 0.60872(19) 0.0383(8) Uani 1 1 d . . . . .
C12C C 0.0293(5) 0.8206(3) 0.7054(2) 0.0379(8) Uani 1 1 d . . . . .
C15B C 0.7690(5) 0.7321(3) -0.0602(2) 0.0405(8) Uani 1 1 d . . . . .
H15E H 0.892407 0.721472 -0.049350 0.049 Uiso 1 1 calc R U . . .
H15F H 0.741767 0.724767 -0.112878 0.049 Uiso 1 1 calc R U . . .
C4C C 0.0220(5) 0.4453(3) 0.8105(2) 0.0401(8) Uani 1 1 d . . . . .
H4C H 0.137565 0.427519 0.809723 0.048 Uiso 1 1 calc R U . . .
C6A C 0.0092(5) 0.4254(2) 0.1166(2) 0.0336(7) Uani 1 1 d . . . . .
C8C C -0.1263(5) 0.6897(3) 0.7399(2) 0.0367(8) Uani 1 1 d . . . . .
C1C C -0.3227(5) 0.4924(3) 0.8133(2) 0.0385(8) Uani 1 1 d . . . . .
H1CA H -0.439412 0.508008 0.814643 0.046 Uiso 1 1 calc R U . . .
C6C C -0.2016(5) 0.5513(2) 0.78693(18) 0.0343(7) Uani 1 1 d . . . . .
C22A C -0.1427(5) -0.0493(3) 0.4398(2) 0.0408(8) Uani 1 1 d . . . . .
H22A H -0.192989 -0.051760 0.484214 0.049 Uiso 1 1 calc R U . . .
C14B C 0.6543(5) 0.6688(2) -0.02254(19) 0.0365(8) Uani 1 1 d . . . . .
H14E H 0.710501 0.611522 -0.016576 0.044 Uiso 1 1 calc R U . . .
H14F H 0.541843 0.655971 -0.050521 0.044 Uiso 1 1 calc R U . . .
C1A C -0.0487(5) 0.4672(3) 0.0548(2) 0.0383(8) Uani 1 1 d . . . . .
H1AA H -0.168241 0.474977 0.044746 0.046 Uiso 1 1 calc R U . . .
C15C C 0.0103(6) 0.9629(3) 0.6469(2) 0.0472(9) Uani 1 1 d . . . . .
H15C H 0.084908 0.997016 0.617406 0.057 Uiso 1 1 calc R U . . .
H15D H -0.110692 0.978750 0.636629 0.057 Uiso 1 1 calc R U . . .
C4A C 0.3059(5) 0.4450(2) 0.08423(19) 0.0347(7) Uani 1 1 d . . . . .
H4A H 0.426073 0.437935 0.092942 0.042 Uiso 1 1 calc R U . . .
C24B C 0.5738(4) 1.0591(2) 0.08700(19) 0.0342(7) Uani 1 1 d . . . . .
C27A C -0.0449(5) 0.1095(3) 0.1920(2) 0.0417(8) Uani 1 1 d . . . . .
H27A H 0.015245 0.119486 0.149172 0.063 Uiso 1 1 calc R U . . .
H27B H -0.142852 0.148400 0.194391 0.063 Uiso 1 1 calc R U . . .
H27C H -0.086367 0.046751 0.189582 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4306(5) 0.0042(3) 0.4545(2) 0.0472(9) Uani 1 1 d . . . . .
C14A C -0.0257(5) 0.3473(3) 0.4130(2) 0.0399(8) Uani 1 1 d . . . . .
H14A H 0.088785 0.358603 0.439657 0.048 Uiso 1 1 calc R U . . .
H14B H -0.076402 0.405597 0.405443 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4781(5) 0.4262(3) 0.6308(2) 0.0376(8) Uani 1 1 d . . . . .
C20A C -0.1062(4) 0.0348(3) 0.41396(19) 0.0357(8) Uani 1 1 d . . . . .
C9A C 0.1290(5) 0.3483(2) 0.23941(19) 0.0338(7) Uani 1 1 d . . . . .
C23C C 0.1785(5) 1.1451(3) 0.9582(2) 0.0452(9) Uani 1 1 d . . . . .
C1 C 0.5591(6) 0.5701(3) 0.5851(2) 0.0448(9) Uani 1 1 d . . . . .
H1D H 0.441935 0.585649 0.582830 0.054 Uiso 1 1 calc R U . . .
C23A C -0.1065(5) -0.1261(3) 0.4017(2) 0.0425(9) Uani 1 1 d . . . . .
C7C C -0.2507(5) 0.6341(3) 0.76132(19) 0.0355(7) Uani 1 1 d . . . . .
C4 C 0.9052(5) 0.5250(3) 0.5888(2) 0.0423(9) Uani 1 1 d . . . . .
H4 H 1.022959 0.510747 0.588961 0.051 Uiso 1 1 calc R U . . .
C22B C 0.7230(5) 1.0690(3) -0.0396(2) 0.0390(8) Uani 1 1 d . . . . .
H22B H 0.772196 1.075105 -0.083847 0.047 Uiso 1 1 calc R U . . .
C2B C 0.3766(5) 0.5197(3) 0.3657(2) 0.0385(8) Uani 1 1 d . . . . .
H2BA H 0.298915 0.498576 0.397769 0.046 Uiso 1 1 calc R U . . .
C27B C 0.6485(5) 0.8913(3) 0.20445(19) 0.0384(8) Uani 1 1 d . . . . .
H27G H 0.756353 0.861732 0.196712 0.058 Uiso 1 1 calc R U . . .
H27H H 0.595609 0.867212 0.244935 0.058 Uiso 1 1 calc R U . . .
H27I H 0.672486 0.955877 0.215092 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4450(5) 0.0205(3) 0.5317(2) 0.0396(8) Uani 1 1 d . . . . .
C11 C 0.7263(5) 0.2363(3) 0.6798(2) 0.0413(8) Uani 1 1 d . . . . .
C3 C 0.8524(6) 0.6041(3) 0.5672(2) 0.0493(10) Uani 1 1 d . . . . .
C17 C 0.5050(5) 0.1112(3) 0.6437(2) 0.0380(8) Uani 1 1 d . . . . .
C14C C 0.0297(6) 0.8620(3) 0.6320(2) 0.0452(9) Uani 1 1 d . . . . .
H14C H 0.139014 0.850312 0.609870 0.054 Uiso 1 1 calc R U . . .
H14D H -0.066880 0.835251 0.598600 0.054 Uiso 1 1 calc R U . . .
C26B C 0.4254(6) 1.1366(3) 0.1760(2) 0.0470(9) Uani 1 1 d . . . . .
H26G H 0.360638 1.164232 0.137530 0.071 Uiso 1 1 calc R U . . .
H26H H 0.520650 1.177632 0.196810 0.071 Uiso 1 1 calc R U . . .
H26I H 0.348870 1.123960 0.213375 0.071 Uiso 1 1 calc R U . . .
C16A C -0.1123(5) 0.1954(3) 0.42491(19) 0.0364(8) Uani 1 1 d . . . . .
C21A C -0.1459(5) 0.1161(3) 0.4519(2) 0.0369(8) Uani 1 1 d . . . . .
H21A H -0.196208 0.115130 0.496416 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4705(5) 0.1064(3) 0.5705(2) 0.0382(8) Uani 1 1 d . . . . .
C13 C 0.4301(5) 0.2724(3) 0.6793(2) 0.0406(8) Uani 1 1 d . . . . .
C16 C 0.5114(5) 0.0341(3) 0.6815(2) 0.0430(9) Uani 1 1 d . . . . .
C21C C 0.1013(5) 1.0618(3) 0.7663(2) 0.0433(9) Uani 1 1 d . . . . .
H21C H 0.101431 1.116307 0.744005 0.052 Uiso 1 1 calc R U . . .
C2C C -0.2728(5) 0.4137(3) 0.8366(2) 0.0450(9) Uani 1 1 d . . . . .
H2CA H -0.354248 0.373940 0.854066 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4436(5) -0.0567(3) 0.5700(2) 0.0445(9) Uani 1 1 d . . . . .
C12 C 0.5496(5) 0.1948(3) 0.6933(2) 0.0397(8) Uani 1 1 d . . . . .
C26A C 0.1767(6) -0.1340(3) 0.2330(2) 0.0459(9) Uani 1 1 d . . . . .
H26A H 0.256325 -0.124255 0.196161 0.069 Uiso 1 1 calc R U . . .
H26B H 0.083561 -0.176795 0.213040 0.069 Uiso 1 1 calc R U . . .
H26C H 0.238862 -0.157865 0.274091 0.069 Uiso 1 1 calc R U . . .
C26C C 0.1335(6) 0.9209(3) 1.0594(2) 0.0440(9) Uani 1 1 d . . . . .
H26D H 0.029494 0.952697 1.069819 0.066 Uiso 1 1 calc R U . . .
H26E H 0.234562 0.953903 1.084585 0.066 Uiso 1 1 calc R U . . .
H26F H 0.124733 0.860678 1.075530 0.066 Uiso 1 1 calc R U . . .
C27C C 0.2936(5) 0.7925(3) 0.8856(2) 0.0456(9) Uani 1 1 d . . . . .
H27D H 0.355102 0.763617 0.846871 0.068 Uiso 1 1 d R U . . .
H27E H 0.359582 0.846577 0.906881 0.068 Uiso 1 1 d R U . . .
H27F H 0.279542 0.751067 0.922561 0.068 Uiso 1 1 d R U . . .
C8 C 0.5286(5) 0.3464(3) 0.65481(19) 0.0366(8) Uani 1 1 d . . . . .
C15A C -0.1437(5) 0.2902(3) 0.4543(2) 0.0426(9) Uani 1 1 d . . . . .
H15A H -0.111804 0.299278 0.506690 0.051 Uiso 1 1 calc R U . . .
H15B H -0.265848 0.304415 0.444872 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3129(6) 0.2113(3) 0.5068(2) 0.0539(11) Uani 1 1 d . . . . .
H27J H 0.332981 0.262751 0.479230 0.081 Uiso 1 1 calc R U . . .
H27K H 0.234999 0.227473 0.544019 0.081 Uiso 1 1 calc R U . . .
H27L H 0.260969 0.160877 0.474585 0.081 Uiso 1 1 calc R U . . .
C25C C 0.1958(7) 1.2299(3) 1.0081(3) 0.0559(11) Uani 1 1 d . . . . .
H25D H 0.105962 1.229085 1.041903 0.084 Uiso 1 1 calc R U . . .
H25E H 0.183272 1.281699 0.980039 0.084 Uiso 1 1 calc R U . . .
H25F H 0.309344 1.233940 1.034766 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5432(6) 0.1614(3) 0.7691(2) 0.0457(9) Uani 1 1 d . . . . .
H14G H 0.637837 0.190613 0.802282 0.055 Uiso 1 1 calc R U . . .
H14H H 0.432083 0.175213 0.788960 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5631(6) 0.0595(3) 0.7595(2) 0.0480(9) Uani 1 1 d . . . . .
H15G H 0.683682 0.044499 0.771743 0.058 Uiso 1 1 calc R U . . .
H15H H 0.486956 0.028267 0.790140 0.058 Uiso 1 1 calc R U . . .
C25B C 0.6965(7) 1.2363(3) -0.0222(3) 0.0535(10) Uani 1 1 d . . . . .
H25G H 0.772710 1.235795 -0.061443 0.080 Uiso 1 1 calc R U . . .
H25H H 0.747072 1.276550 0.018628 0.080 Uiso 1 1 calc R U . . .
H25I H 0.583877 1.257133 -0.038564 0.080 Uiso 1 1 calc R U . . .
C2A C 0.0667(5) 0.4965(2) 0.0096(2) 0.0403(8) Uani 1 1 d . . . . .
H2AA H 0.028125 0.524937 -0.031687 0.048 Uiso 1 1 calc R U . . .
C25A C -0.1525(7) -0.2173(3) 0.4232(3) 0.0583(11) Uani 1 1 d . . . . .
H25A H -0.216448 -0.252790 0.382661 0.087 Uiso 1 1 calc R U . . .
H25B H -0.224162 -0.211591 0.463978 0.087 Uiso 1 1 calc R U . . .
H25C H -0.047060 -0.247180 0.437053 0.087 Uiso 1 1 calc R U . . .
C26 C 0.4708(6) 0.0627(4) 0.3430(2) 0.0644(14) Uani 1 1 d . . . . .
H26J H 0.358599 0.042596 0.318488 0.097 Uiso 1 1 calc R U . . .
H26K H 0.554856 0.017182 0.333279 0.097 Uiso 1 1 calc R U . . .
H26L H 0.509315 0.119109 0.325226 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3915(6) -0.1477(3) 0.4572(3) 0.0574(12) Uani 1 1 d . . . . .
C22 C 0.4141(6) -0.1420(3) 0.5301(3) 0.0538(10) Uani 1 1 d . . . . .
H22 H 0.410131 -0.194872 0.554538 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3581(8) -0.2367(4) 0.4132(3) 0.0748(16) Uani 1 1 d . . . . .
H25J H 0.249789 -0.235748 0.383177 0.112 Uiso 1 1 calc R U . . .
H25K H 0.350044 -0.284549 0.445374 0.112 Uiso 1 1 calc R U . . .
H25L H 0.452855 -0.247600 0.382531 0.112 Uiso 1 1 calc R U . . .
C2 C 0.6816(6) 0.6288(3) 0.5654(2) 0.0492(10) Uani 1 1 d . . . . .
H2D H 0.650889 0.685509 0.550751 0.059 Uiso 1 1 calc R U . . .
F1C F -0.0536(4) 0.31204(17) 0.85751(18) 0.0722(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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
C24C O6C C26C 117.7(3) . . ?
C18A O5A C27A 114.4(3) . . ?
C10A O1A H1A 109.5 . . ?
C18C O5C C27C 115.5(3) . . ?
C10B O1B H1B 109.5 . . ?
C18B O5B C27B 114.6(3) . . ?
C7B O2B H2B 109.5 . . ?
C24A O6A C26A 116.2(3) . . ?
C7 O2 H2 109.5 . . ?
C7C O2C H2C 109.5 . . ?
C10 O1 H1 109.5 . . ?
C24B O6B C26B 115.6(3) . . ?
C7A O2A H2A 109.5 . . ?
C18 O5 C27 115.8(3) . . ?
C10C O1C H1C 109.5 . . ?
C24 O6 C26 118.0(4) . . ?
C24B N1B C23B 119.4(3) . . ?
C24C N1C C23C 117.6(3) . . ?
C24A N1A C23A 118.6(3) . . ?
C21B C16B C17B 120.1(3) . . ?
C21B C16B C15B 129.8(3) . . ?
C17B C16B C15B 110.0(3) . . ?
C21B C20B C19B 120.6(3) . . ?
C21B C20B C22B 120.9(3) . . ?
C22B C20B C19B 118.5(3) . . ?
C10B C5B C6B 120.8(3) . . ?
C4B C5B C10B 120.6(3) . . ?
C4B C5B C6B 118.6(3) . . ?
C16B C21B C20B 119.5(3) . . ?
C16B C21B H21B 120.3 . . ?
C20B C21B H21B 120.3 . . ?
F1A C3A C4A 118.7(3) . . ?
F1A C3A C2A 118.0(3) . . ?
C4A C3A C2A 123.3(3) . . ?
F1B C3B C4B 118.7(3) . . ?
F1B C3B C2B 117.7(3) . . ?
C4B C3B C2B 123.6(3) . . ?
C10C C9C C11C 130.5(4) . . ?
C10C C9C C8C 120.6(4) . . ?
C8C C9C C11C 108.8(3) . . ?
C16B C17B C12B 110.8(3) . . ?
C18B C17B C16B 122.7(3) . . ?
C18B C17B C12B 126.5(3) . . ?
O2B C7B C8B 122.2(3) . . ?
O2B C7B C6B 118.8(3) . . ?
C8B C7B C6B 119.0(3) . . ?
C4C C3C C2C 123.4(4) . . ?
F1C C3C C4C 117.9(4) . . ?
F1C C3C C2C 118.7(4) . . ?
C20B C19B C18B 118.8(3) . . ?
C20B C19B C24B 115.7(3) . . ?
C18B C19B C24B 125.4(3) . . ?
O1B C10B C5B 116.7(3) . . ?
O1B C10B C9B 124.7(3) . . ?
C9B C10B C5B 118.6(3) . . ?
O1 C10 C5 118.7(3) . . ?
C9 C10 O1 122.5(3) . . ?
C9 C10 C5 118.8(3) . . ?
O4A C13A C8A 126.0(3) . . ?
O4A C13A C12A 125.0(3) . . ?
C8A C13A C12A 109.0(3) . . ?
O5A C18A C19A 123.3(3) . . ?
C17A C18A O5A 117.0(3) . . ?
C17A C18A C19A 119.6(3) . . ?
O5C C18C C19C 123.6(3) . . ?
C17C C18C O5C 117.3(3) . . ?
C17C C18C C19C 118.9(3) . . ?
C7B C8B C9B 122.4(3) . . ?
C7B C8B C13B 127.1(3) . . ?
C9B C8B C13B 110.5(3) . . ?
O5B C18B C17B 117.5(3) . . ?
O5B C18B C19B 124.1(3) . . ?
C17B C18B C19B 118.3(3) . . ?
O6A C24A C19A 117.1(3) . . ?
N1A C24A O6A 118.2(3) . . ?
N1A C24A C19A 124.8(3) . . ?
C17B C12B C13B 113.3(3) . . ?
C17B C12B C11B 114.0(3) . . ?
C17B C12B C14B 102.1(3) . . ?
C13B C12B C11B 102.8(3) . . ?
C13B C12B C14B 114.0(3) . . ?
C11B C12B C14B 111.1(3) . . ?
C4C C5C C10C 119.9(3) . . ?
C4C C5C C6C 119.1(3) . . ?
C6C C5C C10C 121.0(3) . . ?
C10B C9B C8B 120.5(3) . . ?
C10B C9B C11B 130.2(3) . . ?
C8B C9B C11B 109.3(3) . . ?
C10 C5 C6 119.2(3) . . ?
C4 C5 C10 121.6(3) . . ?
C4 C5 C6 119.3(3) . . ?
C18C C17C C16C 122.8(4) . . ?
C18C C17C C12C 125.9(3) . . ?
C16C C17C C12C 111.3(3) . . ?
C6B C1B H1BA 119.7 . . ?
C2B C1B H1BA 119.7 . . ?
C2B C1B C6B 120.6(3) . . ?
C7A C8A C13A 130.5(3) . . ?
C7A C8A C9A 120.5(3) . . ?
C9A C8A C13A 109.0(3) . . ?
C5B C6B C7B 118.7(3) . . ?
C1B C6B C5B 119.4(3) . . ?
C1B C6B C7B 121.9(3) . . ?
C6A C5A C10A 119.5(3) . . ?
C4A C5A C10A 120.9(3) . . ?
C4A C5A C6A 119.6(3) . . ?
O1C C10C C9C 124.7(3) . . ?
O1C C10C C5C 117.2(3) . . ?
C9C C10C C5C 118.0(3) . . ?
O3A C11A C12A 126.1(3) . . ?
O3A C11A C9A 125.2(3) . . ?
C9A C11A C12A 108.6(3) . . ?
C17C C16C C15C 110.7(3) . . ?
C21C C16C C17C 119.3(4) . . ?
C21C C16C C15C 130.0(3) . . ?
C18A C19A C24A 126.3(3) . . ?
C18A C19A C20A 118.5(3) . . ?
C20A C19A C24A 115.3(3) . . ?
C22C C20C C19C 117.8(4) . . ?
C21C C20C C19C 120.8(4) . . ?
C21C C20C C22C 121.3(3) . . ?
O4B C13B C8B 125.1(3) . . ?
O4B C13B C12B 126.3(3) . . ?
C8B C13B C12B 108.5(3) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B C5B 119.0(3) . . ?
C3B C4B H4B 120.5 . . ?
O3C C11C C9C 126.1(3) . . ?
O3C C11C C12C 125.3(3) . . ?
C9C C11C C12C 108.6(3) . . ?
C10 C9 C11 126.9(3) . . ?
C10 C9 C8 123.0(3) . . ?
C8 C9 C11 110.0(3) . . ?
O2A C7A C8A 124.4(3) . . ?
O2A C7A C6A 117.1(3) . . ?
C8A C7A C6A 118.4(3) . . ?
O1A C10A C5A 118.8(3) . . ?
O1A C10A C9A 122.5(3) . . ?
C9A C10A C5A 118.7(3) . . ?
O3B C11B C12B 124.3(3) . . ?
O3B C11B C9B 126.8(3) . . ?
C9B C11B C12B 108.9(3) . . ?
C18A C17A C12A 127.1(3) . . ?
C18A C17A C16A 121.7(3) . . ?
C16A C17A C12A 111.2(3) . . ?
O4C C13C C12C 127.0(4) . . ?
O4C C13C C8C 124.2(4) . . ?
C8C C13C C12C 108.8(3) . . ?
N1B C23B C22B 122.4(3) . . ?
N1B C23B C25B 114.9(4) . . ?
C22B C23B C25B 122.7(4) . . ?
C18C C19C C24C 125.9(3) . . ?
C20C C19C C18C 118.2(3) . . ?
C20C C19C C24C 115.6(3) . . ?
C16 C21 H21 120.4 . . ?
C16 C21 C20 119.3(4) . . ?
C20 C21 H21 120.4 . . ?
C24 N1 C23 118.4(4) . . ?
C20C C22C H22C 119.6 . . ?
C23C C22C C20C 120.8(4) . . ?
C23C C22C H22C 119.6 . . ?
O6C C24C C19C 115.6(3) . . ?
N1C C24C O6C 119.0(3) . . ?
N1C C24C C19C 125.4(3) . . ?
C13A C12A C11A 102.9(3) . . ?
C13A C12A C14A 110.9(3) . . ?
C11A C12A C14A 113.3(3) . . ?
C17A C12A C13A 113.7(3) . . ?
C17A C12A C11A 114.3(3) . . ?
C17A C12A C14A 102.1(3) . . ?
C7 C6 C5 120.1(3) . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 C7 121.1(3) . . ?
C17C C12C C11C 113.2(3) . . ?
C17C C12C C13C 110.3(3) . . ?
C17C C12C C14C 102.2(3) . . ?
C11C C12C C14C 115.6(3) . . ?
C13C C12C C11C 103.0(3) . . ?
C13C C12C C14C 112.8(3) . . ?
C16B C15B H15E 111.1 . . ?
C16B C15B H15F 111.1 . . ?
C16B C15B C14B 103.1(3) . . ?
H15E C15B H15F 109.1 . . ?
C14B C15B H15E 111.1 . . ?
C14B C15B H15F 111.1 . . ?
C3C C4C C5C 118.4(4) . . ?
C3C C4C H4C 120.8 . . ?
C5C C4C H4C 120.8 . . ?
C5A C6A C7A 120.3(3) . . ?
C1A C6A C5A 119.4(3) . . ?
C1A C6A C7A 120.2(3) . . ?
C9C C8C C13C 110.4(3) . . ?
C7C C8C C9C 122.8(3) . . ?
C7C C8C C13C 126.7(3) . . ?
C6C C1C H1CA 119.9 . . ?
C2C C1C H1CA 119.9 . . ?
C2C C1C C6C 120.2(4) . . ?
C5C C6C C7C 119.0(3) . . ?
C1C C6C C5C 119.5(3) . . ?
C1C C6C C7C 121.5(3) . . ?
C20A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C23A C22A C20A 120.5(4) . . ?
C12B C14B H14E 110.7 . . ?
C12B C14B H14F 110.7 . . ?
C15B C14B C12B 105.1(3) . . ?
C15B C14B H14E 110.7 . . ?
C15B C14B H14F 110.7 . . ?
H14E C14B H14F 108.8 . . ?
C6A C1A H1AA 119.8 . . ?
C2A C1A C6A 120.3(4) . . ?
C2A C1A H1AA 119.8 . . ?
C16C C15C H15C 111.0 . . ?
C16C C15C H15D 111.0 . . ?
C16C C15C C14C 103.9(3) . . ?
H15C C15C H15D 109.0 . . ?
C14C C15C H15C 111.0 . . ?
C14C C15C H15D 111.0 . . ?
C3A C4A C5A 118.1(3) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A H4A 120.9 . . ?
O6B C24B C19B 117.0(3) . . ?
N1B C24B O6B 118.9(3) . . ?
N1B C24B C19B 124.1(3) . . ?
O5A C27A H27A 109.5 . . ?
O5A C27A H27B 109.5 . . ?
O5A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O6 C24 C19 115.4(4) . . ?
N1 C24 O6 119.9(4) . . ?
N1 C24 C19 124.6(4) . . ?
C12A C14A H14A 110.6 . . ?
C12A C14A H14B 110.6 . . ?
H14A C14A H14B 108.7 . . ?
C15A C14A C12A 105.7(3) . . ?
C15A C14A H14A 110.6 . . ?
C15A C14A H14B 110.6 . . ?
O2 C7 C6 116.8(3) . . ?
O2 C7 C8 124.0(4) . . ?
C8 C7 C6 119.2(3) . . ?
C22A C20A C19A 118.5(3) . . ?
C21A C20A C19A 119.8(3) . . ?
C21A C20A C22A 121.7(3) . . ?
C8A C9A C11A 110.4(3) . . ?
C10A C9A C8A 122.5(3) . . ?
C10A C9A C11A 127.0(3) . . ?
N1C C23C C25C 114.3(4) . . ?
C22C C23C N1C 122.5(4) . . ?
C22C C23C C25C 123.1(4) . . ?
C6 C1 H1D 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 H1D 119.6 . . ?
N1A C23A C25A 114.7(4) . . ?
C22A C23A N1A 122.0(4) . . ?
C22A C23A C25A 123.4(4) . . ?
O2C C7C C8C 122.6(3) . . ?
O2C C7C C6C 118.9(3) . . ?
C8C C7C C6C 118.5(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C20B C22B H22B 120.1 . . ?
C23B C22B C20B 119.7(4) . . ?
C23B C22B H22B 120.1 . . ?
C3B C2B H2BA 120.7 . . ?
C1B C2B C3B 118.7(3) . . ?
C1B C2B H2BA 120.7 . . ?
O5B C27B H27G 109.5 . . ?
O5B C27B H27H 109.5 . . ?
O5B C27B H27I 109.5 . . ?
H27G C27B H27H 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C18 C19 C24 125.0(4) . . ?
C20 C19 C24 115.8(4) . . ?
C20 C19 C18 119.1(3) . . ?
O3 C11 C9 124.9(4) . . ?
O3 C11 C12 125.7(4) . . ?
C9 C11 C12 109.4(3) . . ?
F1 C3 C4 117.9(4) . . ?
F1 C3 C2 118.6(4) . . ?
C4 C3 C2 123.5(4) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 C12 126.5(3) . . ?
C16 C17 C12 111.2(3) . . ?
C12C C14C H14C 110.3 . . ?
C12C C14C H14D 110.3 . . ?
C15C C14C C12C 107.3(3) . . ?
C15C C14C H14C 110.3 . . ?
C15C C14C H14D 110.3 . . ?
H14C C14C H14D 108.5 . . ?
O6B C26B H26G 109.5 . . ?
O6B C26B H26H 109.5 . . ?
O6B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C17A C16A C15A 109.4(3) . . ?
C21A C16A C17A 120.2(3) . . ?
C21A C16A C15A 130.3(3) . . ?
C20A C21A H21A 119.9 . . ?
C16A C21A C20A 120.2(3) . . ?
C16A C21A H21A 119.9 . . ?
O5 C18 C19 124.9(3) . . ?
O5 C18 C17 116.4(4) . . ?
C17 C18 C19 118.6(3) . . ?
O4 C13 C12 123.7(4) . . ?
O4 C13 C8 126.5(4) . . ?
C8 C13 C12 109.7(3) . . ?
C21 C16 C17 120.1(4) . . ?
C21 C16 C15 129.7(4) . . ?
C17 C16 C15 110.2(4) . . ?
C16C C21C C20C 119.7(4) . . ?
C16C C21C H21C 120.2 . . ?
C20C C21C H21C 120.2 . . ?
C3C C2C H2CA 120.3 . . ?
C1C C2C C3C 119.4(4) . . ?
C1C C2C H2CA 120.3 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 C22 121.2(4) . . ?
C19 C20 C22 118.2(4) . . ?
C11 C12 C13 101.7(3) . . ?
C11 C12 C14 113.5(3) . . ?
C17 C12 C11 111.1(3) . . ?
C17 C12 C13 113.5(3) . . ?
C17 C12 C14 103.2(3) . . ?
C13 C12 C14 114.1(3) . . ?
O6A C26A H26A 109.5 . . ?
O6A C26A H26B 109.5 . . ?
O6A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O6C C26C H26D 109.5 . . ?
O6C C26C H26E 109.5 . . ?
O6C C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
O5C C27C H27D 109.5 . . ?
O5C C27C H27E 109.5 . . ?
O5C C27C H27F 109.5 . . ?
H27D C27C H27E 109.5 . . ?
H27D C27C H27F 109.5 . . ?
H27E C27C H27F 109.5 . . ?
C9 C8 C13 109.0(3) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 C13 131.3(3) . . ?
C14A C15A H15A 111.1 . . ?
C14A C15A H15B 111.1 . . ?
C16A C15A C14A 103.1(3) . . ?
C16A C15A H15A 111.1 . . ?
C16A C15A H15B 111.1 . . ?
H15A C15A H15B 109.1 . . ?
O5 C27 H27J 109.5 . . ?
O5 C27 H27K 109.5 . . ?
O5 C27 H27L 109.5 . . ?
H27J C27 H27K 109.5 . . ?
H27J C27 H27L 109.5 . . ?
H27K C27 H27L 109.5 . . ?
C23C C25C H25D 109.5 . . ?
C23C C25C H25E 109.5 . . ?
C23C C25C H25F 109.5 . . ?
H25D C25C H25E 109.5 . . ?
H25D C25C H25F 109.5 . . ?
H25E C25C H25F 109.5 . . ?
C12 C14 H14G 110.5 . . ?
C12 C14 H14H 110.5 . . ?
H14G C14 H14H 108.7 . . ?
C15 C14 C12 106.2(3) . . ?
C15 C14 H14G 110.5 . . ?
C15 C14 H14H 110.5 . . ?
C16 C15 C14 104.4(3) . . ?
C16 C15 H15G 110.9 . . ?
C16 C15 H15H 110.9 . . ?
C14 C15 H15G 110.9 . . ?
C14 C15 H15H 110.9 . . ?
H15G C15 H15H 108.9 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25H 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C3A C2A H2AA 120.4 . . ?
C1A C2A C3A 119.2(3) . . ?
C1A C2A H2AA 120.4 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O6 C26 H26J 109.5 . . ?
O6 C26 H26K 109.5 . . ?
O6 C26 H26L 109.5 . . ?
H26J C26 H26K 109.5 . . ?
H26J C26 H26L 109.5 . . ?
H26K C26 H26L 109.5 . . ?
N1 C23 C25 115.7(5) . . ?
C22 C23 N1 122.7(4) . . ?
C22 C23 C25 121.6(5) . . ?
C20 C22 H22 120.0 . . ?
C23 C22 C20 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C23 C25 H25J 109.5 . . ?
C23 C25 H25K 109.5 . . ?
C23 C25 H25L 109.5 . . ?
H25J C25 H25K 109.5 . . ?
H25J C25 H25L 109.5 . . ?
H25K C25 H25L 109.5 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2D 120.6 . . ?
C3 C2 H2D 120.6 . . ?
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
F1A C3A 1.347(4) . ?
O6C C24C 1.348(4) . ?
O6C C26C 1.420(4) . ?
O5A C18A 1.382(4) . ?
O5A C27A 1.440(4) . ?
O1A H1A 0.8400 . ?
O1A C10A 1.354(4) . ?
F1B C3B 1.351(4) . ?
O5C C18C 1.373(4) . ?
O5C C27C 1.440(4) . ?
O3B C11B 1.216(4) . ?
O4B C13B 1.225(4) . ?
O1B H1B 0.8400 . ?
O1B C10B 1.356(4) . ?
O5B C18B 1.365(4) . ?
O5B C27B 1.445(4) . ?
O2B H2B 0.8400 . ?
O2B C7B 1.361(4) . ?
O6A C24A 1.344(4) . ?
O6A C26A 1.451(5) . ?
O2 H2 0.8400 . ?
O2 C7 1.357(4) . ?
O3C C11C 1.217(5) . ?
O2C H2C 0.8400 . ?
O2C C7C 1.353(4) . ?
O1 H1 0.8400 . ?
O1 C10 1.362(4) . ?
O3A C11A 1.222(4) . ?
O6B C24B 1.338(4) . ?
O6B C26B 1.441(4) . ?
O2A H2A 0.8400 . ?
O2A C7A 1.348(4) . ?
O5 C18 1.369(5) . ?
O5 C27 1.440(5) . ?
F1 C3 1.354(5) . ?
O4A C13A 1.225(5) . ?
O4C C13C 1.215(5) . ?
O1C H1C 0.8400 . ?
O1C C10C 1.346(4) . ?
O4 C13 1.230(5) . ?
O6 C24 1.338(5) . ?
O6 C26 1.432(5) . ?
O3 C11 1.233(5) . ?
N1B C23B 1.356(5) . ?
N1B C24B 1.314(5) . ?
N1C C24C 1.309(5) . ?
N1C C23C 1.376(5) . ?
N1A C24A 1.305(5) . ?
N1A C23A 1.384(5) . ?
C16B C21B 1.372(5) . ?
C16B C17B 1.404(5) . ?
C16B C15B 1.497(5) . ?
C20B C21B 1.413(5) . ?
C20B C19B 1.428(5) . ?
C20B C22B 1.426(5) . ?
C5B C10B 1.427(5) . ?
C5B C6B 1.433(5) . ?
C5B C4B 1.418(5) . ?
C21B H21B 0.9500 . ?
C3A C4A 1.377(5) . ?
C3A C2A 1.392(6) . ?
C3B C4B 1.360(5) . ?
C3B C2B 1.387(6) . ?
C9C C10C 1.374(5) . ?
C9C C11C 1.475(5) . ?
C9C C8C 1.417(5) . ?
C17B C18B 1.376(5) . ?
C17B C12B 1.511(5) . ?
C7B C8B 1.362(5) . ?
C7B C6B 1.433(5) . ?
C3C C4C 1.358(6) . ?
C3C C2C 1.394(6) . ?
C3C F1C 1.357(4) . ?
C19B C18B 1.432(5) . ?
C19B C24B 1.439(5) . ?
C10B C9B 1.377(5) . ?
C10 C5 1.423(5) . ?
C10 C9 1.354(5) . ?
C13A C8A 1.468(5) . ?
C13A C12A 1.535(5) . ?
C18A C19A 1.424(5) . ?
C18A C17A 1.362(5) . ?
C18C C17C 1.372(5) . ?
C18C C19C 1.426(5) . ?
C8B C9B 1.422(5) . ?
C8B C13B 1.458(5) . ?
C24A C19A 1.437(5) . ?
C12B C13B 1.542(5) . ?
C12B C11B 1.549(5) . ?
C12B C14B 1.558(5) . ?
C5C C10C 1.430(5) . ?
C5C C4C 1.413(5) . ?
C5C C6C 1.425(5) . ?
C9B C11B 1.459(5) . ?
C5 C6 1.435(5) . ?
C5 C4 1.410(5) . ?
C17C C16C 1.405(5) . ?
C17C C12C 1.520(5) . ?
C1B H1BA 0.9500 . ?
C1B C6B 1.408(5) . ?
C1B C2B 1.381(5) . ?
C8A C7A 1.378(5) . ?
C8A C9A 1.417(5) . ?
C5A C10A 1.427(5) . ?
C5A C6A 1.421(5) . ?
C5A C4A 1.412(5) . ?
C11A C12A 1.536(5) . ?
C11A C9A 1.458(5) . ?
C16C C15C 1.507(6) . ?
C16C C21C 1.372(6) . ?
C19A C20A 1.433(5) . ?
C20C C19C 1.422(5) . ?
C20C C22C 1.420(6) . ?
C20C C21C 1.416(6) . ?
C4B H4B 0.9500 . ?
C11C C12C 1.539(5) . ?
C9 C11 1.453(5) . ?
C9 C8 1.421(5) . ?
C7A C6A 1.435(5) . ?
C10A C9A 1.362(5) . ?
C17A C12A 1.507(5) . ?
C17A C16A 1.416(5) . ?
C13C C12C 1.530(6) . ?
C13C C8C 1.458(5) . ?
C23B C22B 1.369(6) . ?
C23B C25B 1.502(5) . ?
C19C C24C 1.436(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.373(6) . ?
C21 C20 1.413(6) . ?
N1 C24 1.308(6) . ?
N1 C23 1.361(6) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.349(6) . ?
C12A C14A 1.560(5) . ?
C6 C7 1.423(6) . ?
C6 C1 1.412(5) . ?
C12C C14C 1.559(5) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C15B C14B 1.531(5) . ?
C4C H4C 0.9500 . ?
C6A C1A 1.418(5) . ?
C8C C7C 1.361(5) . ?
C1C H1CA 0.9500 . ?
C1C C6C 1.414(5) . ?
C1C C2C 1.354(5) . ?
C6C C7C 1.427(5) . ?
C22A H22A 0.9500 . ?
C22A C20A 1.417(5) . ?
C22A C23A 1.352(6) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C1A H1AA 0.9500 . ?
C1A C2A 1.368(6) . ?
C15C H15C 0.9900 . ?
C15C H15D 0.9900 . ?
C15C C14C 1.531(6) . ?
C4A H4A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C24 C19 1.442(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.532(6) . ?
C7 C8 1.378(5) . ?
C20A C21A 1.413(5) . ?
C23C C25C 1.506(6) . ?
C1 H1D 0.9500 . ?
C1 C2 1.367(6) . ?
C23A C25A 1.498(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.356(6) . ?
C22B H22B 0.9500 . ?
C2B H2BA 0.9500 . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C19 C18 1.424(6) . ?
C19 C20 1.416(6) . ?
C11 C12 1.537(6) . ?
C3 C2 1.395(6) . ?
C17 C18 1.373(5) . ?
C17 C16 1.408(5) . ?
C17 C12 1.507(6) . ?
C14C H14C 0.9900 . ?
C14C H14D 0.9900 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C16A C21A 1.357(5) . ?
C16A C15A 1.515(5) . ?
C21A H21A 0.9500 . ?
C13 C12 1.546(5) . ?
C13 C8 1.452(6) . ?
C16 C15 1.499(6) . ?
C21C H21C 0.9500 . ?
C2C H2CA 0.9500 . ?
C20 C22 1.426(6) . ?
C12 C14 1.551(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
C27C H27D 0.9800 . ?
C27C H27E 0.9800 . ?
C27C H27F 0.9799 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C27 H27J 0.9800 . ?
C27 H27K 0.9800 . ?
C27 H27L 0.9800 . ?
C25C H25D 0.9800 . ?
C25C H25E 0.9800 . ?
C25C H25F 0.9800 . ?
C14 H14G 0.9900 . ?
C14 H14H 0.9900 . ?
C14 C15 1.539(6) . ?
C15 H15G 0.9900 . ?
C15 H15H 0.9900 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C2A H2AA 0.9500 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26 H26J 0.9800 . ?
C26 H26K 0.9800 . ?
C26 H26L 0.9800 . ?
C23 C22 1.359(7) . ?
C23 C25 1.509(7) . ?
C22 H22 0.9500 . ?
C25 H25J 0.9800 . ?
C25 H25K 0.9800 . ?
C25 H25L 0.9800 . ?
C2 H2D 0.9500 . ?
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
F1A C3A C4A C5A -178.4(3) . . . . ?
F1A C3A C2A C1A 177.5(3) . . . . ?
O5A C18A C19A C24A 1.9(6) . . . . ?
O5A C18A C19A C20A -180.0(3) . . . . ?
O5A C18A C17A C12A -0.3(5) . . . . ?
O5A C18A C17A C16A -179.4(3) . . . . ?
O1A C10A C9A C8A 179.9(3) . . . . ?
O1A C10A C9A C11A 1.6(6) . . . . ?
F1B C3B C4B C5B 177.2(3) . . . . ?
F1B C3B C2B C1B -177.4(3) . . . . ?
O5C C18C C17C C16C 179.4(3) . . . . ?
O5C C18C C17C C12C 2.1(5) . . . . ?
O5C C18C C19C C20C 180.0(3) . . . . ?
O5C C18C C19C C24C -7.3(6) . . . . ?
O1B C10B C9B C8B 179.4(3) . . . . ?
O1B C10B C9B C11B 0.4(6) . . . . ?
O2B C7B C8B C9B 179.4(3) . . . . ?
O2B C7B C8B C13B -2.5(6) . . . . ?
O2B C7B C6B C5B 179.1(3) . . . . ?
O2B C7B C6B C1B 0.1(5) . . . . ?
O6A C24A C19A C18A 5.2(5) . . . . ?
O6A C24A C19A C20A -172.9(3) . . . . ?
O2 C7 C8 C9 176.7(3) . . . . ?
O2 C7 C8 C13 -1.8(7) . . . . ?
O3C C11C C12C C17C -66.7(5) . . . . ?
O3C C11C C12C C13C 174.2(4) . . . . ?
O3C C11C C12C C14C 50.7(5) . . . . ?
O1 C10 C5 C6 179.5(3) . . . . ?
O1 C10 C5 C4 -1.0(5) . . . . ?
O1 C10 C9 C11 -2.5(6) . . . . ?
O1 C10 C9 C8 -179.4(3) . . . . ?
O3A C11A C12A C13A 179.1(4) . . . . ?
O3A C11A C12A C17A -57.2(5) . . . . ?
O3A C11A C12A C14A 59.3(5) . . . . ?
O3A C11A C9A C8A -177.0(3) . . . . ?
O3A C11A C9A C10A 1.5(6) . . . . ?
O2A C7A C6A C5A 179.7(3) . . . . ?
O2A C7A C6A C1A 1.0(5) . . . . ?
F1 C3 C2 C1 -178.8(4) . . . . ?
O4A C13A C8A C7A 2.8(6) . . . . ?
O4A C13A C8A C9A -178.0(4) . . . . ?
O4A C13A C12A C11A 178.0(4) . . . . ?
O4A C13A C12A C17A 53.9(5) . . . . ?
O4A C13A C12A C14A -60.5(5) . . . . ?
O4C C13C C12C C17C 61.9(5) . . . . ?
O4C C13C C12C C11C -176.9(4) . . . . ?
O4C C13C C12C C14C -51.6(6) . . . . ?
O4C C13C C8C C9C 179.7(4) . . . . ?
O4C C13C C8C C7C -3.4(7) . . . . ?
O4 C13 C12 C11 -175.3(4) . . . . ?
O4 C13 C12 C17 65.3(5) . . . . ?
O4 C13 C12 C14 -52.6(5) . . . . ?
O4 C13 C8 C9 175.4(4) . . . . ?
O4 C13 C8 C7 -5.9(7) . . . . ?
O6 C24 C19 C18 4.7(6) . . . . ?
O6 C24 C19 C20 -171.2(3) . . . . ?
O3 C11 C12 C17 -60.6(5) . . . . ?
O3 C11 C12 C13 178.2(4) . . . . ?
O3 C11 C12 C14 55.2(6) . . . . ?
N1B C23B C22B C20B -2.4(6) . . . . ?
N1A C24A C19A C18A -174.7(3) . . . . ?
N1A C24A C19A C20A 7.2(5) . . . . ?
C16B C17B C18B O5B 179.2(3) . . . . ?
C16B C17B C18B C19B 1.7(5) . . . . ?
C16B C17B C12B C13B -137.7(3) . . . . ?
C16B C17B C12B C11B 105.2(3) . . . . ?
C16B C17B C12B C14B -14.7(4) . . . . ?
C16B C15B C14B C12B -29.4(4) . . . . ?
C20B C19B C18B O5B -178.5(3) . . . . ?
C20B C19B C18B C17B -1.1(5) . . . . ?
C20B C19B C24B O6B 175.1(3) . . . . ?
C20B C19B C24B N1B -3.8(5) . . . . ?
C5B C10B C9B C8B -0.4(5) . . . . ?
C5B C10B C9B C11B -179.4(3) . . . . ?
C21B C16B C17B C18B -1.5(5) . . . . ?
C21B C16B C17B C12B 176.8(3) . . . . ?
C21B C16B C15B C14B -159.7(4) . . . . ?
C21B C20B C19B C18B 0.4(5) . . . . ?
C21B C20B C19B C24B -177.4(3) . . . . ?
C21B C20B C22B C23B -179.8(4) . . . . ?
C9C C11C C12C C17C 113.2(4) . . . . ?
C9C C11C C12C C13C -5.9(4) . . . . ?
C9C C11C C12C C14C -129.4(3) . . . . ?
C9C C8C C7C O2C -179.1(3) . . . . ?
C9C C8C C7C C6C 2.8(6) . . . . ?
C17B C16B C21B C20B 0.7(5) . . . . ?
C17B C16B C15B C14B 20.9(4) . . . . ?
C17B C12B C13B O4B 58.9(5) . . . . ?
C17B C12B C13B C8B -123.5(3) . . . . ?
C17B C12B C11B O3B -55.7(5) . . . . ?
C17B C12B C11B C9B 124.6(3) . . . . ?
C17B C12B C14B C15B 27.0(3) . . . . ?
C7B C8B C9B C10B 1.8(5) . . . . ?
C7B C8B C9B C11B -179.0(3) . . . . ?
C7B C8B C13B O4B -2.2(6) . . . . ?
C7B C8B C13B C12B -179.9(3) . . . . ?
C19B C20B C21B C16B -0.2(5) . . . . ?
C19B C20B C22B C23B -0.5(5) . . . . ?
C10B C5B C6B C7B 1.3(5) . . . . ?
C10B C5B C6B C1B -179.7(3) . . . . ?
C10B C5B C4B C3B -178.0(3) . . . . ?
C10B C9B C11B O3B -3.2(6) . . . . ?
C10B C9B C11B C12B 176.5(4) . . . . ?
C10 C5 C6 C7 -0.7(5) . . . . ?
C10 C5 C6 C1 178.5(3) . . . . ?
C10 C5 C4 C3 -178.1(4) . . . . ?
C10 C9 C11 O3 2.3(7) . . . . ?
C10 C9 C11 C12 -176.5(4) . . . . ?
C10 C9 C8 C7 0.6(6) . . . . ?
C10 C9 C8 C13 179.5(3) . . . . ?
C13A C8A C7A O2A 0.3(6) . . . . ?
C13A C8A C7A C6A 179.8(3) . . . . ?
C13A C8A C9A C11A -2.1(4) . . . . ?
C13A C8A C9A C10A 179.3(3) . . . . ?
C13A C12A C14A C15A 94.5(3) . . . . ?
C18A C19A C20A C22A 176.8(3) . . . . ?
C18A C19A C20A C21A -2.1(5) . . . . ?
C18A C17A C12A C13A 76.8(5) . . . . ?
C18A C17A C12A C11A -40.9(5) . . . . ?
C18A C17A C12A C14A -163.7(4) . . . . ?
C18A C17A C16A C21A 0.5(6) . . . . ?
C18A C17A C16A C15A -178.6(3) . . . . ?
C18C C17C C16C C15C -178.1(3) . . . . ?
C18C C17C C16C C21C 0.8(6) . . . . ?
C18C C17C C12C C11C -44.3(5) . . . . ?
C18C C17C C12C C13C 70.5(5) . . . . ?
C18C C17C C12C C14C -169.3(4) . . . . ?
C18C C19C C24C O6C 0.3(5) . . . . ?
C18C C19C C24C N1C -176.8(4) . . . . ?
C8B C7B C6B C5B 0.1(5) . . . . ?
C8B C7B C6B C1B -178.9(3) . . . . ?
C8B C9B C11B O3B 177.7(4) . . . . ?
C8B C9B C11B C12B -2.6(4) . . . . ?
C18B C17B C12B C13B 40.5(5) . . . . ?
C18B C17B C12B C11B -76.6(4) . . . . ?
C18B C17B C12B C14B 163.5(3) . . . . ?
C18B C19B C24B O6B -2.5(5) . . . . ?
C18B C19B C24B N1B 178.5(3) . . . . ?
C24A N1A C23A C22A -2.1(6) . . . . ?
C24A N1A C23A C25A 177.7(4) . . . . ?
C24A C19A C20A C22A -4.8(5) . . . . ?
C24A C19A C20A C21A 176.2(3) . . . . ?
C12B C17B C18B O5B 1.2(5) . . . . ?
C12B C17B C18B C19B -176.4(3) . . . . ?
C5C C6C C7C O2C 179.3(3) . . . . ?
C5C C6C C7C C8C -2.5(5) . . . . ?
C9B C8B C13B O4B 176.1(3) . . . . ?
C9B C8B C13B C12B -1.6(4) . . . . ?
C5 C10 C9 C11 176.0(4) . . . . ?
C5 C10 C9 C8 -0.8(6) . . . . ?
C5 C6 C7 O2 -176.9(3) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C5 C6 C1 C2 -0.6(6) . . . . ?
C5 C4 C3 F1 177.3(4) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C17C C18C C19C C20C -4.8(5) . . . . ?
C17C C18C C19C C24C 168.0(3) . . . . ?
C17C C16C C15C C14C -12.7(4) . . . . ?
C17C C16C C21C C20C -4.2(6) . . . . ?
C17C C12C C14C C15C -20.7(4) . . . . ?
C8A C13A C12A C11A -3.7(4) . . . . ?
C8A C13A C12A C17A -127.8(3) . . . . ?
C8A C13A C12A C14A 117.8(3) . . . . ?
C8A C7A C6A C5A 0.2(5) . . . . ?
C8A C7A C6A C1A -178.5(3) . . . . ?
C6B C5B C10B O1B 179.1(3) . . . . ?
C6B C5B C10B C9B -1.1(5) . . . . ?
C6B C5B C4B C3B 1.2(5) . . . . ?
C6B C7B C8B C9B -1.6(5) . . . . ?
C6B C7B C8B C13B 176.5(3) . . . . ?
C6B C1B C2B C3B -0.8(5) . . . . ?
C5A C10A C9A C8A 1.2(5) . . . . ?
C5A C10A C9A C11A -177.1(3) . . . . ?
C5A C6A C1A C2A 1.2(5) . . . . ?
C10C C9C C11C O3C 8.5(7) . . . . ?
C10C C9C C11C C12C -171.4(4) . . . . ?
C10C C9C C8C C13C 174.8(3) . . . . ?
C10C C9C C8C C7C -2.2(6) . . . . ?
C10C C5C C4C C3C 178.0(4) . . . . ?
C10C C5C C6C C1C -177.8(3) . . . . ?
C10C C5C C6C C7C 1.6(5) . . . . ?
C11A C12A C14A C15A -150.4(3) . . . . ?
C16C C17C C12C C11C 138.1(3) . . . . ?
C16C C17C C12C C13C -107.1(4) . . . . ?
C16C C17C C12C C14C 13.1(4) . . . . ?
C16C C15C C14C C12C 20.7(4) . . . . ?
C19A C18A C17A C12A 176.8(3) . . . . ?
C19A C18A C17A C16A -2.4(5) . . . . ?
C19A C20A C21A C16A 0.3(5) . . . . ?
C20C C19C C24C O6C 173.2(3) . . . . ?
C20C C19C C24C N1C -3.8(5) . . . . ?
C20C C22C C23C N1C 0.0(6) . . . . ?
C20C C22C C23C C25C -177.3(4) . . . . ?
C13B C8B C9B C10B -176.6(3) . . . . ?
C13B C8B C9B C11B 2.6(4) . . . . ?
C13B C12B C11B O3B -178.8(3) . . . . ?
C13B C12B C11B C9B 1.5(4) . . . . ?
C13B C12B C14B C15B 149.5(3) . . . . ?
C4B C5B C10B O1B -1.7(5) . . . . ?
C4B C5B C10B C9B 178.1(3) . . . . ?
C4B C5B C6B C7B -178.0(3) . . . . ?
C4B C5B C6B C1B 1.0(5) . . . . ?
C4B C3B C2B C1B 3.2(6) . . . . ?
C11C C9C C10C O1C -2.0(6) . . . . ?
C11C C9C C10C C5C 177.2(4) . . . . ?
C11C C9C C8C C13C -2.0(4) . . . . ?
C11C C9C C8C C7C -179.0(3) . . . . ?
C11C C12C C14C C15C -144.1(4) . . . . ?
C9 C10 C5 C6 0.8(5) . . . . ?
C9 C10 C5 C4 -179.6(3) . . . . ?
C9 C11 C12 C17 118.1(3) . . . . ?
C9 C11 C12 C13 -3.0(4) . . . . ?
C9 C11 C12 C14 -126.1(4) . . . . ?
C7A C8A C9A C11A 177.1(3) . . . . ?
C7A C8A C9A C10A -1.4(5) . . . . ?
C7A C6A C1A C2A 179.9(3) . . . . ?
C10A C5A C6A C7A -0.4(5) . . . . ?
C10A C5A C6A C1A 178.3(3) . . . . ?
C10A C5A C4A C3A -179.0(3) . . . . ?
C11B C12B C13B O4B -177.6(3) . . . . ?
C11B C12B C13B C8B 0.0(3) . . . . ?
C11B C12B C14B C15B -94.9(3) . . . . ?
C17A C18A C19A C24A -175.0(3) . . . . ?
C17A C18A C19A C20A 3.2(5) . . . . ?
C17A C12A C14A C15A -27.0(4) . . . . ?
C17A C16A C21A C20A 0.6(5) . . . . ?
C17A C16A C15A C14A -19.3(4) . . . . ?
C13C C12C C14C C15C 97.7(4) . . . . ?
C13C C8C C7C O2C 4.4(6) . . . . ?
C13C C8C C7C C6C -173.7(4) . . . . ?
C23B N1B C24B O6B -177.7(3) . . . . ?
C23B N1B C24B C19B 1.2(5) . . . . ?
C19C C18C C17C C16C 3.8(6) . . . . ?
C19C C18C C17C C12C -173.5(3) . . . . ?
C19C C20C C22C C23C -4.3(6) . . . . ?
C19C C20C C21C C16C 3.1(6) . . . . ?
C21 C16 C15 C14 -167.4(4) . . . . ?
C21 C20 C22 C23 -176.9(4) . . . . ?
N1 C24 C19 C18 -179.0(4) . . . . ?
N1 C24 C19 C20 5.0(6) . . . . ?
N1 C23 C22 C20 3.6(7) . . . . ?
C22C C20C C19C C18C 179.4(3) . . . . ?
C22C C20C C19C C24C 5.8(5) . . . . ?
C22C C20C C21C C16C -174.7(4) . . . . ?
C24C N1C C23C C22C 2.4(6) . . . . ?
C24C N1C C23C C25C 179.9(4) . . . . ?
C12A C13A C8A C7A -175.4(4) . . . . ?
C12A C13A C8A C9A 3.8(4) . . . . ?
C12A C11A C9A C8A -0.3(4) . . . . ?
C12A C11A C9A C10A 178.2(3) . . . . ?
C12A C17A C16A C21A -178.8(3) . . . . ?
C12A C17A C16A C15A 2.2(4) . . . . ?
C12A C14A C15A C16A 28.4(4) . . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C13 -179.0(4) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
C12C C17C C16C C15C -0.5(4) . . . . ?
C12C C17C C16C C21C 178.5(3) . . . . ?
C12C C13C C8C C9C -1.9(5) . . . . ?
C12C C13C C8C C7C 175.0(4) . . . . ?
C15B C16B C21B C20B -178.6(4) . . . . ?
C15B C16B C17B C18B 177.9(3) . . . . ?
C15B C16B C17B C12B -3.8(4) . . . . ?
C4C C3C C2C C1C -0.2(7) . . . . ?
C4C C5C C10C O1C -1.2(5) . . . . ?
C4C C5C C10C C9C 179.5(3) . . . . ?
C4C C5C C6C C1C 1.8(5) . . . . ?
C4C C5C C6C C7C -178.8(3) . . . . ?
C6A C5A C10A O1A -179.0(3) . . . . ?
C6A C5A C10A C9A -0.2(5) . . . . ?
C6A C5A C4A C3A 1.4(5) . . . . ?
C6A C1A C2A C3A 0.4(6) . . . . ?
C8C C9C C10C O1C -178.1(3) . . . . ?
C8C C9C C10C C5C 1.1(5) . . . . ?
C8C C9C C11C O3C -175.0(4) . . . . ?
C8C C9C C11C C12C 5.1(4) . . . . ?
C8C C13C C12C C17C -116.4(3) . . . . ?
C8C C13C C12C C11C 4.7(4) . . . . ?
C8C C13C C12C C14C 130.0(3) . . . . ?
C1C C6C C7C O2C -1.3(5) . . . . ?
C1C C6C C7C C8C 176.9(3) . . . . ?
C6C C5C C10C O1C 178.3(3) . . . . ?
C6C C5C C10C C9C -0.9(5) . . . . ?
C6C C5C C4C C3C -1.5(6) . . . . ?
C6C C1C C2C C3C 0.4(6) . . . . ?
C22A C20A C21A C16A -178.7(3) . . . . ?
C14B C12B C13B O4B -57.3(5) . . . . ?
C14B C12B C13B C8B 120.4(3) . . . . ?
C14B C12B C11B O3B 59.0(5) . . . . ?
C14B C12B C11B C9B -120.8(3) . . . . ?
C15C C16C C21C C20C 174.5(4) . . . . ?
C4A C3A C2A C1A -1.2(6) . . . . ?
C4A C5A C10A O1A 1.4(5) . . . . ?
C4A C5A C10A C9A -179.9(3) . . . . ?
C4A C5A C6A C7A 179.2(3) . . . . ?
C4A C5A C6A C1A -2.1(5) . . . . ?
C24B N1B C23B C22B 2.0(6) . . . . ?
C24B N1B C23B C25B 179.8(4) . . . . ?
C24B C19B C18B O5B -0.9(5) . . . . ?
C24B C19B C18B C17B 176.5(3) . . . . ?
C27A O5A C18A C19A 79.1(4) . . . . ?
C27A O5A C18A C17A -103.9(4) . . . . ?
C24 N1 C23 C22 -4.0(7) . . . . ?
C24 N1 C23 C25 178.8(4) . . . . ?
C24 C19 C18 O5 4.2(6) . . . . ?
C24 C19 C18 C17 -171.3(4) . . . . ?
C24 C19 C20 C21 173.0(4) . . . . ?
C24 C19 C20 C22 -5.1(5) . . . . ?
C7 C6 C1 C2 178.6(4) . . . . ?
C20A C22A C23A N1A 4.1(6) . . . . ?
C20A C22A C23A C25A -175.7(4) . . . . ?
C9A C8A C7A O2A -178.8(3) . . . . ?
C9A C8A C7A C6A 0.7(5) . . . . ?
C9A C11A C12A C13A 2.4(4) . . . . ?
C9A C11A C12A C17A 126.2(3) . . . . ?
C9A C11A C12A C14A -117.4(3) . . . . ?
C23C N1C C24C O6C -177.3(3) . . . . ?
C23C N1C C24C C19C -0.3(6) . . . . ?
C1 C6 C7 O2 3.9(5) . . . . ?
C1 C6 C7 C8 -178.7(4) . . . . ?
C23A N1A C24A O6A 176.3(3) . . . . ?
C23A N1A C24A C19A -3.8(5) . . . . ?
C23A C22A C20A C19A -0.3(6) . . . . ?
C23A C22A C20A C21A 178.7(4) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C3 C2 C1 -1.3(7) . . . . ?
C22B C20B C21B C16B 179.1(3) . . . . ?
C22B C20B C19B C18B -178.9(3) . . . . ?
C22B C20B C19B C24B 3.3(5) . . . . ?
C2B C3B C4B C5B -3.4(6) . . . . ?
C2B C1B C6B C5B -1.2(5) . . . . ?
C2B C1B C6B C7B 177.7(3) . . . . ?
C27B O5B C18B C17B 100.6(4) . . . . ?
C27B O5B C18B C19B -82.0(4) . . . . ?
C19 C20 C22 C23 1.3(6) . . . . ?
C11 C9 C8 C7 -176.7(3) . . . . ?
C11 C9 C8 C13 2.2(4) . . . . ?
C11 C12 C14 C15 -99.7(4) . . . . ?
C17 C16 C15 C14 13.9(4) . . . . ?
C17 C12 C14 C15 20.6(4) . . . . ?
C26B O6B C24B N1B 5.9(5) . . . . ?
C26B O6B C24B C19B -173.1(3) . . . . ?
C16A C17A C12A C13A -104.0(3) . . . . ?
C16A C17A C12A C11A 138.3(3) . . . . ?
C16A C17A C12A C14A 15.5(4) . . . . ?
C21A C16A C15A C14A 161.9(4) . . . . ?
C18 C19 C20 C21 -3.2(6) . . . . ?
C18 C19 C20 C22 178.6(4) . . . . ?
C18 C17 C16 C21 -2.6(6) . . . . ?
C18 C17 C16 C15 176.2(4) . . . . ?
C18 C17 C12 C11 -67.4(5) . . . . ?
C18 C17 C12 C13 46.5(5) . . . . ?
C18 C17 C12 C14 170.6(4) . . . . ?
C13 C12 C14 C15 144.3(3) . . . . ?
C16 C21 C20 C19 -1.1(6) . . . . ?
C16 C21 C20 C22 177.0(4) . . . . ?
C16 C17 C18 O5 -177.6(3) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C16 C17 C12 C11 109.4(4) . . . . ?
C16 C17 C12 C13 -136.7(3) . . . . ?
C16 C17 C12 C14 -12.6(4) . . . . ?
C21C C16C C15C C14C 168.5(4) . . . . ?
C21C C20C C19C C18C 1.4(5) . . . . ?
C21C C20C C19C C24C -172.1(4) . . . . ?
C21C C20C C22C C23C 173.7(4) . . . . ?
C2C C3C C4C C5C 0.7(7) . . . . ?
C2C C1C C6C C5C -1.3(6) . . . . ?
C2C C1C C6C C7C 179.4(4) . . . . ?
C20 C21 C16 C17 4.0(6) . . . . ?
C20 C21 C16 C15 -174.6(4) . . . . ?
C20 C19 C18 O5 -179.9(3) . . . . ?
C20 C19 C18 C17 4.5(5) . . . . ?
C12 C17 C18 O5 -1.2(6) . . . . ?
C12 C17 C18 C19 174.7(3) . . . . ?
C12 C17 C16 C21 -179.6(3) . . . . ?
C12 C17 C16 C15 -0.7(4) . . . . ?
C12 C13 C8 C9 -4.2(4) . . . . ?
C12 C13 C8 C7 174.5(4) . . . . ?
C12 C14 C15 C16 -21.3(4) . . . . ?
C26A O6A C24A N1A -11.2(5) . . . . ?
C26A O6A C24A C19A 168.9(3) . . . . ?
C26C O6C C24C N1C 8.2(5) . . . . ?
C26C O6C C24C C19C -169.0(3) . . . . ?
C27C O5C C18C C17C 115.8(4) . . . . ?
C27C O5C C18C C19C -68.9(4) . . . . ?
C8 C9 C11 O3 179.5(4) . . . . ?
C8 C9 C11 C12 0.7(4) . . . . ?
C8 C13 C12 C11 4.3(4) . . . . ?
C8 C13 C12 C17 -115.2(4) . . . . ?
C8 C13 C12 C14 126.9(4) . . . . ?
C15A C16A C21A C20A 179.4(4) . . . . ?
C27 O5 C18 C19 69.0(5) . . . . ?
C27 O5 C18 C17 -115.3(4) . . . . ?
C25B C23B C22B C20B -180.0(4) . . . . ?
C2A C3A C4A C5A 0.3(5) . . . . ?
C26 O6 C24 N1 -6.4(6) . . . . ?
C26 O6 C24 C19 170.1(4) . . . . ?
C23 N1 C24 O6 175.6(4) . . . . ?
C23 N1 C24 C19 -0.5(6) . . . . ?
C25 C23 C22 C20 -179.3(4) . . . . ?
F1C C3C C4C C5C 179.6(4) . . . . ?
F1C C3C C2C C1C -179.1(4) . . . . ?
