#------------------------------------------------------------------------------
#$Date: 2023-11-11 01:11:35 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132331.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_7132331
loop_
_publ_author_name
'Nahon, Emily E.'
'Nelmes, Gareth Roland'
'Brothers, Penelope Jane'
'Hicks, Jamie'
_publ_section_title
;
 Intramolecular C--N bond activation by a transient boryl anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC05182J
_journal_year                    2023
_chemical_formula_moiety         'C44 H60 N2 O'
_chemical_formula_sum            'C44 H60 N2 O'
_chemical_formula_weight         632.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4574(14)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   70.8297(10)
_cell_length_b                   10.40514(14)
_cell_length_c                   44.9198(6)
_cell_measurement_reflns_used    25907
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6590
_cell_measurement_theta_min      3.7760
_cell_volume                     31908.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 102.50   0.75    2.50    --   36.95  57.00-120.00  110
  2  ω     33.00  84.00   0.75    2.50    --   36.95-125.00 150.00   68
  3  ω     20.00 102.50   0.75    2.50    --   36.95  57.00 -30.00  110
  4  ω     36.00  85.50   0.75    2.50    --   36.95-125.00 -60.00   66
  5  ω     13.00 106.00   0.75    2.50    --   36.95  19.00  90.00  124
  6  ω    -32.00  55.00   0.75    2.50    --   36.95 -38.00  90.00  116
  7  ω     20.00  74.00   0.75    2.50    --   36.95 -99.00  30.00   72
  8  ω    116.00 161.00   0.75   10.00    --  111.00  77.00  60.00   60
  9  ω     42.00 108.00   0.75   10.00    --  111.00-111.00 150.00   88
 10  ω     42.00 105.00   0.75   10.00    --  111.00 -92.00 -90.00   84
 11  ω     97.00 178.00   0.75   10.00    --  111.00  50.00-180.00  108
 12  ω     43.00 108.25   0.75   10.00    --  111.00-111.00  90.00   87
 13  ω     92.00 171.50   0.75   10.00    --  111.00  38.00 -90.00  106
 14  ω     63.50 131.00   0.75   10.00    --  111.00 -64.00 120.00   90
 15  ω     50.00 108.50   0.75   10.00    --  111.00-111.00-120.00   78
 16  ω     41.00  74.00   0.75   10.00    --  111.00-111.00  60.00   44
 17  ω     42.00 128.25   0.75   10.00    --  111.00 -38.00-120.00  115
 18  ω     42.00 108.00   0.75   10.00    --  111.00-111.00  30.00   88
 19  ω    103.00 178.00   0.75   10.00    --  111.00  77.00 -60.00  100
 20  ω     53.00  87.50   0.75   10.00    --  111.00 -50.00  30.00   46
 21  ω    102.00 127.50   0.75   10.00    --  111.00 -50.00  30.00   34
 22  ω     95.00 167.75   0.75   10.00    --  111.00  50.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148090000
_diffrn_orient_matrix_UB_12      0.0655145000
_diffrn_orient_matrix_UB_13      0.0271970000
_diffrn_orient_matrix_UB_21      -0.0010551000
_diffrn_orient_matrix_UB_22      -0.1162713000
_diffrn_orient_matrix_UB_23      0.0207433000
_diffrn_orient_matrix_UB_31      0.0169973000
_diffrn_orient_matrix_UB_32      -0.0643155000
_diffrn_orient_matrix_UB_33      -0.0098161000
_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  0.1069
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       86
_diffrn_reflns_limit_h_min       -77
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            107772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.975
_diffrn_reflns_theta_min         5.039
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             11072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1910
_refine_ls_number_reflns         31872
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+12.3772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23219
_reflns_number_total             31872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05182j2.cif
_cod_data_source_block           H2FNON
_cod_database_code               7132331
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C44H44N2O1
_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   0.933
_shelx_estimated_absorpt_t_min   0.892
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18 = C17-C19 = C17-C20
 1.53 with sigma of 0.008
 C38-C39 = C39-C40 = C39-C41 = C39-C40A
 1.53 with sigma of 0.005
 C166-C274 = C274-C275 = C274-C276
 1.53 with sigma of 0.008
 C17-C18A = C17-C19A = C17-C20A
 1.53 with sigma of 0.008
 C70-C71 = C71-C72 = C71-C73
 1.53 with sigma of 0.008
 C70-C71A = C71A-C72A = C71A-C73A
 1.53 with sigma of 0.008
 C122-C130 = C130-C131 = C130-C132
 1.53 with sigma of 0.008
 C122-C230 = C230-C231 = C230-C232
 1.53 with sigma of 0.008
 C170-C171 = C171-C172 = C171-C173
 1.53 with sigma of 0.008
 C170-C271 = C271-C272 = C271-C273
 1.53 with sigma of 0.008
 C166-C174 = C174-C175 = C174-C176
 1.53 with sigma of 0.008
 C39-C40
 2.5 with sigma of 0.008
 C18-C19 = C19-C20 = C20-C18
 2.5 with sigma of 0.008
 C175-C176 = C275-C276
 2.5 with sigma of 0.008
 C18A-C19A = C19A-C20A = C20A-C18A
 2.5 with sigma of 0.008
 C72-C73 = C72A-C73A
 2.5 with sigma of 0.008
 C131-C132 = C231-C232
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C40A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C18A \\sim C19A \\sim C20A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C174 \\sim C175 \\sim C176 \\sim C274 \\sim C275 \\sim C276: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.006 within 2A
C71 \\sim C72 \\sim C73 \\sim C71A \\sim C72A \\sim C73A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C130 \\sim C131 \\sim C132 \\sim C230 \\sim C231 \\sim C232: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C171 \\sim C172 \\sim C173 \\sim C271 \\sim C272 \\sim C273: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C75) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C275) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(H39A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=1-FVAR(2)
 Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(2)
 Sof(C230)=Sof(H230)=Sof(C231)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C232)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(C130)=Sof(H130)=Sof(C131)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C132)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(3)
 Sof(C271)=Sof(H271)=Sof(C272)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C273)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(4)
 Sof(C171)=Sof(H171)=Sof(C172)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C173)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(4)
 Sof(C274)=Sof(H274)=Sof(C275)=Sof(H27G)=Sof(H27H)=Sof(H27I)=Sof(C276)=
 Sof(H27J)=Sof(H27K)=Sof(H27L)=1-FVAR(5)
 Sof(C174)=Sof(H174)=Sof(C175)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C176)=
 Sof(H17J)=Sof(H17K)=Sof(H17L)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C39(H39), C39(H39A), C42(H42), C71(H71), C74(H74),
 C83(H83), C86(H86), C115(H115), C118(H118), C127(H127), C130(H130), C159(H159),
  C162(H162), C171(H171), C174(H174), C230(H230), C271(H271), C274(H274),
 C71A(H71A)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), C3(H3), N4(H4), N5(H5A), C5(H5), N6(H6A), C6(H6),
 N7(H7), N8(H8), C13(H13), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C35(H35), C36(H36), C37(H37), C47(H47), C49(H49), C50(H50), C57(H57), C59(H59),
  C60(H60), C67(H67), C68(H68), C69(H69), C79(H79), C80(H80), C81(H81),
 C91(H91), C93(H93), C94(H94), C101(H101), C103(H103), C104(H104), C111(H111),
 C112(H112), C113(H113), C123(H123), C124(H124), C125(H125), C135(H135),
 C137(H137), C138(H138), C145(H145), C147(H147), C148(H148), C155(H155),
 C156(H156), C157(H157), C167(H167), C168(H168), C169(H169)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I),
 C108(H10J,H10K,H10L), C116(H11A,H11B,H11C), C117(H11D,H11E,H11F), C119(H11G,
 H11H,H11I), C120(H12A,H12B,H12C), C128(H12D,H12E,H12F), C129(H12G,H12H,H12I),
 C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C140(H14A,H14B,H14C), C141(H14D,
 H14E,H14F), C142(H14G,H14H,H14I), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F),
 C152(H15G,H15H,H15I), C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C163(H16G,
 H16H,H16I), C164(H16J,H16K,H16L), C172(H17A,H17B,H17C), C173(H17D,H17E,H17F),
 C175(H17G,H17H,H17I), C176(H17J,H17K,H17L), C231(H23A,H23B,H23C), C232(H23D,
 H23E,H23F), C272(H27A,H27B,H27C), C273(H27D,H27E,H27F), C275(H27G,H27H,H27I),
 C276(H27J,H27K,H27L), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C72A(H72D,H72E,H72F), C73A(H73D,H73E,H73F), C40A(H40D,H40E,H40F)
;
_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 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.802
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.53883(2) 1.02662(13) 0.41150(3) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.54021(2) 1.09149(15) 0.46865(3) 0.0301(3) Uani 1 1 d . . . . .
H1 H 0.529466 1.092672 0.453326 0.036 Uiso 1 1 calc R U . . .
C1 C 0.55758(3) 1.04504(17) 0.43099(4) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.40683(2) 0.07778(16) 0.27660(3) 0.0450(3) Uani 1 1 d . . . . .
N2 N 0.54317(3) 0.76571(16) 0.40837(3) 0.0366(3) Uani 1 1 d . . . . .
H2 H 0.542344 0.804606 0.425372 0.044 Uiso 1 1 calc R U . . .
C2 C 0.55808(2) 1.07926(17) 0.46136(4) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.71447(2) 0.13993(15) 0.40778(3) 0.0450(3) Uani 1 1 d . . . . .
N3 N 0.42598(3) 0.1848(2) 0.23918(5) 0.0489(4) Uani 1 1 d . . . . .
H3A H 0.426687 0.101924 0.243276 0.059 Uiso 1 1 calc R U . . .
C3 C 0.57620(3) 1.10183(18) 0.48218(4) 0.0307(3) Uani 1 1 d . . . . .
H3 H 0.576744 1.122486 0.502992 0.037 Uiso 1 1 calc R U . . .
O4 O 0.32580(2) -0.04176(15) 0.39023(3) 0.0393(3) Uani 1 1 d . . . . .
N4 N 0.43659(2) 0.1169(2) 0.32838(4) 0.0461(4) Uani 1 1 d . . . . .
H4 H 0.436044 0.155660 0.310764 0.055 Uiso 1 1 calc R U . . .
C4 C 0.59371(3) 1.09480(19) 0.47316(4) 0.0332(4) Uani 1 1 d . . . . .
N5 N 0.70367(3) 0.25428(17) 0.45223(4) 0.0405(4) Uani 1 1 d . . . . .
H5A H 0.704242 0.170184 0.450584 0.049 Uiso 1 1 calc R U . . .
C5 C 0.59254(3) 1.0616(2) 0.44281(5) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.604201 1.055953 0.436246 0.044 Uiso 1 1 calc R U . . .
N6 N 0.68184(3) 0.08490(19) 0.36309(4) 0.0443(4) Uani 1 1 d . . . . .
H6A H 0.681543 0.119863 0.380794 0.053 Uiso 1 1 calc R U . . .
C6 C 0.57449(3) 1.03614(19) 0.42171(4) 0.0341(4) Uani 1 1 d . . . . .
H6 H 0.573946 1.012820 0.401052 0.041 Uiso 1 1 calc R U . . .
N7 N 0.32760(2) -0.13603(18) 0.33715(4) 0.0395(4) Uani 1 1 d . . . . .
H7 H 0.337808 -0.145830 0.353179 0.047 Uiso 1 1 calc R U . . .
C7 C 0.61335(3) 1.1196(2) 0.49679(5) 0.0383(4) Uani 1 1 d . . . . .
N8 N 0.33558(2) 0.21131(17) 0.40139(4) 0.0382(4) Uani 1 1 d . . . . .
H8 H 0.336819 0.172032 0.384659 0.046 Uiso 1 1 calc R U . . .
C8 C 0.61841(3) 1.0056(2) 0.51897(5) 0.0489(5) Uani 1 1 d . . . . .
H8A H 0.607994 0.993502 0.529331 0.073 Uiso 1 1 calc R U . . .
H8B H 0.630826 1.022436 0.534428 0.073 Uiso 1 1 calc R U . . .
H8C H 0.619671 0.927749 0.507362 0.073 Uiso 1 1 calc R U . . .
C9 C 0.61241(3) 1.2432(2) 0.51503(6) 0.0510(5) Uani 1 1 d . . . . .
H9A H 0.609357 1.316187 0.500755 0.077 Uiso 1 1 calc R U . . .
H9B H 0.625090 1.257646 0.530032 0.077 Uiso 1 1 calc R U . . .
H9C H 0.602197 1.234690 0.525932 0.077 Uiso 1 1 calc R U . . .
C10 C 0.62996(3) 1.1369(3) 0.48110(6) 0.0551(6) Uani 1 1 d . . . . .
H10A H 0.631586 1.057552 0.470304 0.083 Uiso 1 1 calc R U . . .
H10B H 0.642178 1.156600 0.496749 0.083 Uiso 1 1 calc R U . . .
H10C H 0.626734 1.207764 0.466220 0.083 Uiso 1 1 calc R U . . .
C11 C 0.53827(3) 0.97028(18) 0.38304(4) 0.0316(4) Uani 1 1 d . . . . .
C12 C 0.54068(3) 0.83800(18) 0.38170(4) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.54035(3) 0.7836(2) 0.35315(4) 0.0392(4) Uani 1 1 d . . . . .
H13 H 0.542034 0.693402 0.351756 0.047 Uiso 1 1 calc R U . . .
C14 C 0.53761(3) 0.8591(2) 0.32656(5) 0.0448(5) Uani 1 1 d . . . . .
C15 C 0.53491(4) 0.9903(2) 0.32877(5) 0.0471(5) Uani 1 1 d . . . . .
H15 H 0.532816 1.042598 0.310844 0.057 Uiso 1 1 calc R U . . .
C16 C 0.53524(3) 1.0461(2) 0.35712(5) 0.0401(4) Uani 1 1 d . . . . .
H16 H 0.533386 1.136104 0.358531 0.048 Uiso 1 1 calc R U . . .
C17 C 0.53778(5) 0.7925(3) 0.29605(5) 0.0700(8) Uani 1 1 d D U . . .
C18 C 0.55562(6) 0.7062(4) 0.30076(8) 0.0758(11) Uani 0.774(4) 1 d D U P A 1
H18A H 0.567538 0.758021 0.307711 0.114 Uiso 0.774(4) 1 calc R U P A 1
H18B H 0.555509 0.663844 0.281228 0.114 Uiso 0.774(4) 1 calc R U P A 1
H18C H 0.555328 0.641030 0.316383 0.114 Uiso 0.774(4) 1 calc R U P A 1
C19 C 0.53484(8) 0.8822(4) 0.26959(7) 0.0880(14) Uani 0.774(4) 1 d D U P A 1
H19A H 0.522765 0.931339 0.267612 0.132 Uiso 0.774(4) 1 calc R U P A 1
H19B H 0.533846 0.833323 0.250585 0.132 Uiso 0.774(4) 1 calc R U P A 1
H19C H 0.545985 0.941419 0.273064 0.132 Uiso 0.774(4) 1 calc R U P A 1
C20 C 0.51942(5) 0.6938(4) 0.28756(7) 0.0674(10) Uani 0.774(4) 1 d D U P A 1
H20A H 0.520715 0.631524 0.304354 0.101 Uiso 0.774(4) 1 calc R U P A 1
H20B H 0.519259 0.648311 0.268398 0.101 Uiso 0.774(4) 1 calc R U P A 1
H20C H 0.507179 0.741939 0.284811 0.101 Uiso 0.774(4) 1 calc R U P A 1
C21 C 0.53822(2) 1.10219(18) 0.49934(4) 0.0303(3) Uani 1 1 d . . . . .
C22 C 0.53174(3) 0.9942(2) 0.51293(4) 0.0354(4) Uani 1 1 d . . . . .
C23 C 0.52860(3) 1.0103(2) 0.54198(5) 0.0438(5) Uani 1 1 d . . . . .
H23 H 0.524084 0.939528 0.551557 0.053 Uiso 1 1 calc R U . . .
C24 C 0.53191(3) 1.1265(3) 0.55719(5) 0.0497(5) Uani 1 1 d . . . . .
H24 H 0.529658 1.135024 0.577020 0.060 Uiso 1 1 calc R U . . .
C25 C 0.53848(3) 1.2310(2) 0.54370(5) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.540836 1.310476 0.554452 0.052 Uiso 1 1 calc R U . . .
C26 C 0.54168(3) 1.2205(2) 0.51444(4) 0.0345(4) Uani 1 1 d . . . . .
C27 C 0.54728(3) 1.3386(2) 0.49857(5) 0.0392(4) Uani 1 1 d . . . . .
H27 H 0.553579 1.306974 0.482489 0.047 Uiso 1 1 calc R U . . .
C28 C 0.56200(4) 1.4261(3) 0.52011(6) 0.0576(6) Uani 1 1 d . . . . .
H28A H 0.555777 1.467440 0.534670 0.086 Uiso 1 1 calc R U . . .
H28B H 0.566461 1.492119 0.507967 0.086 Uiso 1 1 calc R U . . .
H28C H 0.573240 1.375267 0.531564 0.086 Uiso 1 1 calc R U . . .
C29 C 0.52897(4) 1.4123(3) 0.48183(7) 0.0596(6) Uani 1 1 d . . . . .
H29A H 0.520163 1.355131 0.467095 0.089 Uiso 1 1 calc R U . . .
H29B H 0.532651 1.485110 0.470741 0.089 Uiso 1 1 calc R U . . .
H29C H 0.522292 1.443961 0.496892 0.089 Uiso 1 1 calc R U . . .
C30 C 0.52861(3) 0.8660(2) 0.49631(5) 0.0434(5) Uani 1 1 d . . . . .
H30 H 0.522369 0.883934 0.473978 0.052 Uiso 1 1 calc R U . . .
C31 C 0.54823(4) 0.7993(2) 0.49841(7) 0.0596(7) Uani 1 1 d . . . . .
H31A H 0.556597 0.856227 0.490076 0.089 Uiso 1 1 calc R U . . .
H31B H 0.545907 0.719394 0.486434 0.089 Uiso 1 1 calc R U . . .
H31C H 0.554723 0.779653 0.520054 0.089 Uiso 1 1 calc R U . . .
C32 C 0.51503(3) 0.7743(2) 0.50750(6) 0.0536(6) Uani 1 1 d . . . . .
H32A H 0.521368 0.747148 0.528700 0.080 Uiso 1 1 calc R U . . .
H32B H 0.512321 0.698722 0.494005 0.080 Uiso 1 1 calc R U . . .
H32C H 0.502710 0.818317 0.506950 0.080 Uiso 1 1 calc R U . . .
C33 C 0.54703(3) 0.63108(19) 0.40948(4) 0.0355(4) Uani 1 1 d . . . . .
C34 C 0.53124(3) 0.5465(2) 0.39945(4) 0.0396(4) Uani 1 1 d . . . . .
C35 C 0.53503(4) 0.4149(2) 0.40098(5) 0.0504(5) Uani 1 1 d . . . . .
H35 H 0.524516 0.356029 0.394127 0.060 Uiso 1 1 calc R U . . .
C36 C 0.55388(4) 0.3690(2) 0.41235(6) 0.0589(6) Uani 1 1 d . . . . .
H36 H 0.556247 0.279016 0.413491 0.071 Uiso 1 1 calc R U . . .
C37 C 0.56920(4) 0.4533(3) 0.42200(6) 0.0580(6) Uani 1 1 d . . . . .
H37 H 0.582099 0.420612 0.429789 0.070 Uiso 1 1 calc R U . . .
C38 C 0.56626(3) 0.5853(2) 0.42062(5) 0.0478(5) Uani 1 1 d D . . . .
C39 C 0.58323(4) 0.6791(3) 0.42992(7) 0.0683(7) Uani 1 1 d D U . . .
H39 H 0.578769 0.766664 0.434257 0.082 Uiso 0.525(6) 1 calc R U P B 1
H39A H 0.576524 0.764574 0.427310 0.082 Uiso 0.475(6) 1 calc R U P B 2
C40 C 0.60015(12) 0.6141(10) 0.46232(18) 0.103(3) Uani 0.525(6) 1 d D U P B 1
H40A H 0.593221 0.584058 0.477206 0.155 Uiso 0.525(6) 1 calc R U P B 1
H40B H 0.609682 0.680148 0.471959 0.155 Uiso 0.525(6) 1 calc R U P B 1
H40C H 0.606984 0.541673 0.455873 0.155 Uiso 0.525(6) 1 calc R U P B 1
C41 C 0.59476(7) 0.6833(6) 0.40637(11) 0.1329(19) Uani 1 1 d D U . . .
H41A H 0.601292 0.600467 0.406042 0.199 Uiso 1 1 calc R U . . .
H41B H 0.604618 0.751575 0.411745 0.199 Uiso 1 1 calc R U . . .
H41C H 0.585919 0.700548 0.385945 0.199 Uiso 1 1 calc R U . . .
C42 C 0.51043(3) 0.5964(2) 0.38792(5) 0.0457(5) Uani 1 1 d . . . . .
H42 H 0.511162 0.688185 0.381755 0.055 Uiso 1 1 calc R U . . .
C43 C 0.50002(4) 0.5927(3) 0.41368(6) 0.0638(7) Uani 1 1 d . . . . .
H43A H 0.500217 0.504764 0.421565 0.096 Uiso 1 1 calc R U . . .
H43B H 0.486420 0.620954 0.405510 0.096 Uiso 1 1 calc R U . . .
H43C H 0.506748 0.650067 0.430464 0.096 Uiso 1 1 calc R U . . .
C44 C 0.49853(4) 0.5232(3) 0.35966(6) 0.0607(6) Uani 1 1 d . . . . .
H44A H 0.505424 0.525387 0.343422 0.091 Uiso 1 1 calc R U . . .
H44B H 0.485638 0.563486 0.352054 0.091 Uiso 1 1 calc R U . . .
H44C H 0.496904 0.433789 0.365364 0.091 Uiso 1 1 calc R U . . .
C45 C 0.40425(3) 0.2095(2) 0.27174(4) 0.0415(4) Uani 1 1 d . . . . .
C46 C 0.41410(3) 0.2633(2) 0.25164(4) 0.0399(4) Uani 1 1 d . . . . .
C47 C 0.41190(3) 0.3937(3) 0.24526(6) 0.0516(6) Uani 1 1 d . . . . .
H47 H 0.418683 0.430801 0.231777 0.062 Uiso 1 1 calc R U . . .
C48 C 0.40021(3) 0.4716(3) 0.25778(7) 0.0594(7) Uani 1 1 d . . . . .
C49 C 0.39072(4) 0.4153(3) 0.27771(7) 0.0692(8) Uani 1 1 d . . . . .
H49 H 0.382661 0.466780 0.286783 0.083 Uiso 1 1 calc R U . . .
C50 C 0.39272(4) 0.2855(3) 0.28469(6) 0.0605(7) Uani 1 1 d . . . . .
H50 H 0.386096 0.248944 0.298478 0.073 Uiso 1 1 calc R U . . .
C51 C 0.39882(5) 0.6164(3) 0.24982(10) 0.0799(10) Uani 1 1 d . . . . .
C52 C 0.41711(6) 0.6823(4) 0.26987(11) 0.1025(13) Uani 1 1 d . . . . .
H52A H 0.417284 0.674280 0.291680 0.154 Uiso 1 1 calc R U . . .
H52B H 0.416943 0.773498 0.264320 0.154 Uiso 1 1 calc R U . . .
H52C H 0.428830 0.641506 0.266471 0.154 Uiso 1 1 calc R U . . .
C53 C 0.39785(6) 0.6393(4) 0.21564(11) 0.1067(15) Uani 1 1 d . . . . .
H53A H 0.410013 0.609247 0.211480 0.160 Uiso 1 1 calc R U . . .
H53B H 0.396198 0.731330 0.211033 0.160 Uiso 1 1 calc R U . . .
H53C H 0.386727 0.591952 0.202608 0.160 Uiso 1 1 calc R U . . .
C54 C 0.38024(6) 0.6750(4) 0.25448(12) 0.1070(16) Uani 1 1 d . . . . .
H54A H 0.368905 0.625093 0.242944 0.161 Uiso 1 1 calc R U . . .
H54B H 0.379012 0.763864 0.247018 0.161 Uiso 1 1 calc R U . . .
H54C H 0.380776 0.673775 0.276509 0.161 Uiso 1 1 calc R U . . .
C55 C 0.40473(3) 0.0325(2) 0.30482(4) 0.0414(4) Uani 1 1 d . . . . .
C56 C 0.42016(3) 0.0509(2) 0.33127(4) 0.0368(4) Uani 1 1 d . . . . .
C57 C 0.41812(3) 0.0030(2) 0.35918(4) 0.0375(4) Uani 1 1 d . . . . .
H57 H 0.428386 0.016454 0.377439 0.045 Uiso 1 1 calc R U . . .
C58 C 0.40145(3) -0.0641(2) 0.36112(5) 0.0393(4) Uani 1 1 d . . . . .
C59 C 0.38652(3) -0.0819(3) 0.33423(5) 0.0541(6) Uani 1 1 d . . . . .
H59 H 0.375066 -0.127760 0.335036 0.065 Uiso 1 1 calc R U . . .
C60 C 0.38814(3) -0.0336(3) 0.30615(5) 0.0547(6) Uani 1 1 d . . . . .
H60 H 0.377825 -0.046137 0.287929 0.066 Uiso 1 1 calc R U . . .
C61 C 0.39995(3) -0.1227(2) 0.39170(5) 0.0462(5) Uani 1 1 d . . . . .
C62 C 0.37893(3) -0.1130(3) 0.39475(6) 0.0620(7) Uani 1 1 d . . . . .
H62A H 0.374766 -0.022871 0.392953 0.093 Uiso 1 1 calc R U . . .
H62B H 0.378432 -0.146614 0.414905 0.093 Uiso 1 1 calc R U . . .
H62C H 0.370156 -0.163357 0.378321 0.093 Uiso 1 1 calc R U . . .
C63 C 0.41349(3) -0.0556(3) 0.41972(5) 0.0582(7) Uani 1 1 d . . . . .
H63A H 0.427140 -0.066201 0.419158 0.087 Uiso 1 1 calc R U . . .
H63B H 0.411717 -0.093834 0.438731 0.087 Uiso 1 1 calc R U . . .
H63C H 0.410275 0.036105 0.419191 0.087 Uiso 1 1 calc R U . . .
C64 C 0.40573(5) -0.2645(3) 0.39194(7) 0.0747(8) Uani 1 1 d . . . . .
H64A H 0.397283 -0.307679 0.373847 0.112 Uiso 1 1 calc R U . . .
H64B H 0.404172 -0.305429 0.410792 0.112 Uiso 1 1 calc R U . . .
H64C H 0.419416 -0.271260 0.391315 0.112 Uiso 1 1 calc R U . . .
C65 C 0.43702(3) 0.2382(2) 0.21976(5) 0.0425(4) Uani 1 1 d . . . . .
C66 C 0.45545(4) 0.2894(3) 0.23346(5) 0.0536(6) Uani 1 1 d . . . . .
C67 C 0.46598(4) 0.3415(3) 0.21421(6) 0.0646(7) Uani 1 1 d . . . . .
H67 H 0.478712 0.375209 0.223027 0.078 Uiso 1 1 calc R U . . .
C68 C 0.45831(4) 0.3450(2) 0.18272(6) 0.0587(7) Uani 1 1 d . . . . .
H68 H 0.465760 0.380358 0.169969 0.070 Uiso 1 1 calc R U . . .
C69 C 0.43989(4) 0.2975(3) 0.16971(6) 0.0586(6) Uani 1 1 d . . . . .
H69 H 0.434535 0.301792 0.147963 0.070 Uiso 1 1 calc R U . . .
C70 C 0.42899(3) 0.2432(3) 0.18798(5) 0.0532(6) Uani 1 1 d D . . . .
C71 C 0.40793(10) 0.2018(9) 0.1736(2) 0.0881(18) Uani 0.525(6) 1 d D U P B 1
H71 H 0.403254 0.158865 0.190232 0.106 Uiso 0.525(6) 1 calc R U P B 1
C72 C 0.40677(10) 0.1024(8) 0.14829(18) 0.098(2) Uani 0.525(6) 1 d D U P B 1
H72A H 0.411700 0.139999 0.131815 0.146 Uiso 0.525(6) 1 calc R U P B 1
H72B H 0.393122 0.075709 0.139829 0.146 Uiso 0.525(6) 1 calc R U P B 1
H72C H 0.414748 0.027513 0.156947 0.146 Uiso 0.525(6) 1 calc R U P B 1
C73 C 0.39365(10) 0.3113(9) 0.16100(19) 0.116(2) Uani 0.525(6) 1 d D U P B 1
H73A H 0.392934 0.368745 0.177957 0.175 Uiso 0.525(6) 1 calc R U P B 1
H73B H 0.380636 0.275756 0.151435 0.175 Uiso 0.525(6) 1 calc R U P B 1
H73C H 0.398234 0.359627 0.145544 0.175 Uiso 0.525(6) 1 calc R U P B 1
C74 C 0.46357(4) 0.2935(4) 0.26851(6) 0.0768(10) Uani 1 1 d . . . . .
H74 H 0.452539 0.273114 0.277742 0.092 Uiso 1 1 calc R U . . .
C75 C 0.47893(8) 0.1950(4) 0.27950(9) 0.1172(16) Uani 1 1 d . U . . .
H75A H 0.473318 0.109355 0.274109 0.176 Uiso 1 1 calc R U . . .
H75B H 0.484076 0.201639 0.301975 0.176 Uiso 1 1 calc R U . . .
H75C H 0.489581 0.208927 0.269699 0.176 Uiso 1 1 calc R U . . .
C76 C 0.47136(7) 0.4255(4) 0.28019(8) 0.1141(17) Uani 1 1 d . . . . .
H76A H 0.483950 0.440081 0.275542 0.171 Uiso 1 1 calc R U . . .
H76B H 0.473177 0.430027 0.302569 0.171 Uiso 1 1 calc R U . . .
H76C H 0.461992 0.491548 0.269990 0.171 Uiso 1 1 calc R U . . .
C77 C 0.45434(3) 0.1251(2) 0.35251(5) 0.0406(4) Uani 1 1 d . . . . .
C78 C 0.45671(3) 0.2267(2) 0.37354(5) 0.0450(5) Uani 1 1 d . . . . .
C79 C 0.47470(3) 0.2380(3) 0.39590(5) 0.0498(5) Uani 1 1 d . . . . .
H79 H 0.476695 0.306132 0.410499 0.060 Uiso 1 1 calc R U . . .
C80 C 0.48957(3) 0.1507(3) 0.39683(5) 0.0509(6) Uani 1 1 d . . . . .
H80 H 0.501836 0.160712 0.411714 0.061 Uiso 1 1 calc R U . . .
C81 C 0.48680(3) 0.0498(3) 0.37652(6) 0.0513(6) Uani 1 1 d . . . . .
H81 H 0.497109 -0.010232 0.377901 0.062 Uiso 1 1 calc R U . . .
C82 C 0.46914(3) 0.0332(2) 0.35382(5) 0.0459(5) Uani 1 1 d . . . . .
C83 C 0.46581(4) -0.0818(3) 0.33238(6) 0.0598(6) Uani 1 1 d . . . . .
H83 H 0.455586 -0.057197 0.313192 0.072 Uiso 1 1 calc R U . . .
C84 C 0.48398(5) -0.1240(3) 0.32272(7) 0.0700(8) Uani 1 1 d . . . . .
H84A H 0.489151 -0.050908 0.313587 0.105 Uiso 1 1 calc R U . . .
H84B H 0.480460 -0.193362 0.307496 0.105 Uiso 1 1 calc R U . . .
H84C H 0.493967 -0.154646 0.340875 0.105 Uiso 1 1 calc R U . . .
C85 C 0.45791(5) -0.1958(3) 0.34676(9) 0.0779(9) Uani 1 1 d . . . . .
H85A H 0.467707 -0.223026 0.365523 0.117 Uiso 1 1 calc R U . . .
H85B H 0.455078 -0.267069 0.331988 0.117 Uiso 1 1 calc R U . . .
H85C H 0.445867 -0.170350 0.352020 0.117 Uiso 1 1 calc R U . . .
C86 C 0.44035(4) 0.3235(3) 0.37173(7) 0.0574(6) Uani 1 1 d . . . . .
H86 H 0.427679 0.276614 0.363758 0.069 Uiso 1 1 calc R U . . .
C87 C 0.44096(5) 0.4301(4) 0.34840(10) 0.0904(12) Uani 1 1 d . . . . .
H87A H 0.452891 0.481306 0.356016 0.136 Uiso 1 1 calc R U . . .
H87B H 0.429459 0.485634 0.345809 0.136 Uiso 1 1 calc R U . . .
H87C H 0.440929 0.391533 0.328487 0.136 Uiso 1 1 calc R U . . .
C88 C 0.44027(5) 0.3800(4) 0.40308(9) 0.0961(13) Uani 1 1 d . . . . .
H88A H 0.439792 0.310207 0.417506 0.144 Uiso 1 1 calc R U . . .
H88B H 0.428768 0.435375 0.400712 0.144 Uiso 1 1 calc R U . . .
H88C H 0.452196 0.430762 0.411140 0.144 Uiso 1 1 calc R U . . .
C89 C 0.71823(3) 0.27138(19) 0.41033(4) 0.0340(4) Uani 1 1 d . . . . .
C90 C 0.71264(2) 0.32982(18) 0.43463(4) 0.0304(3) Uani 1 1 d . . . . .
C91 C 0.71643(3) 0.45990(19) 0.43987(4) 0.0360(4) Uani 1 1 d . . . . .
H91 H 0.712619 0.500540 0.456304 0.043 Uiso 1 1 calc R U . . .
C92 C 0.72568(3) 0.5332(2) 0.42172(4) 0.0365(4) Uani 1 1 d . . . . .
C93 C 0.73037(3) 0.4721(2) 0.39727(5) 0.0441(5) Uani 1 1 d . . . . .
H93 H 0.736239 0.520208 0.384125 0.053 Uiso 1 1 calc R U . . .
C94 C 0.72670(4) 0.3421(2) 0.39152(5) 0.0482(5) Uani 1 1 d . . . . .
H94 H 0.730037 0.302132 0.374596 0.058 Uiso 1 1 calc R U . . .
C95 C 0.72992(4) 0.6756(2) 0.42867(5) 0.0462(5) Uani 1 1 d . . . . .
C96 C 0.73657(5) 0.6994(3) 0.46364(7) 0.0684(8) Uani 1 1 d . . . . .
H96A H 0.726061 0.674831 0.472944 0.103 Uiso 1 1 calc R U . . .
H96B H 0.739635 0.790724 0.467559 0.103 Uiso 1 1 calc R U . . .
H96C H 0.748271 0.647895 0.472740 0.103 Uiso 1 1 calc R U . . .
C97 C 0.74660(5) 0.7235(3) 0.41562(8) 0.0718(9) Uani 1 1 d . . . . .
H97A H 0.758306 0.670932 0.423891 0.108 Uiso 1 1 calc R U . . .
H97B H 0.749528 0.813413 0.421611 0.108 Uiso 1 1 calc R U . . .
H97C H 0.742623 0.716819 0.393048 0.108 Uiso 1 1 calc R U . . .
C98 C 0.71137(5) 0.7530(3) 0.41476(8) 0.0719(8) Uani 1 1 d . . . . .
H98A H 0.708006 0.746682 0.392192 0.108 Uiso 1 1 calc R U . . .
H98B H 0.713604 0.843232 0.420940 0.108 Uiso 1 1 calc R U . . .
H98C H 0.700575 0.718760 0.422233 0.108 Uiso 1 1 calc R U . . .
C99 C 0.71675(3) 0.0748(2) 0.38182(4) 0.0389(4) Uani 1 1 d . . . . .
C100 C 0.69960(3) 0.0427(2) 0.35941(4) 0.0367(4) Uani 1 1 d . . . . .
C101 C 0.70135(3) -0.0351(2) 0.33488(4) 0.0375(4) Uani 1 1 d . . . . .
H101 H 0.689857 -0.058750 0.319451 0.045 Uiso 1 1 calc R U . . .
C102 C 0.71949(3) -0.0788(2) 0.33243(4) 0.0391(4) Uani 1 1 d . . . . .
C103 C 0.73620(3) -0.0406(2) 0.35465(5) 0.0446(5) Uani 1 1 d . . . . .
H103 H 0.748728 -0.066839 0.353013 0.053 Uiso 1 1 calc R U . . .
C104 C 0.73471(3) 0.0361(2) 0.37938(5) 0.0468(5) Uani 1 1 d . . . . .
H104 H 0.746209 0.061542 0.394561 0.056 Uiso 1 1 calc R U . . .
C105 C 0.72034(3) -0.1675(2) 0.30550(5) 0.0454(5) Uani 1 1 d . . . . .
C106 C 0.74130(4) -0.2106(3) 0.30716(6) 0.0619(7) Uani 1 1 d . . . . .
H10D H 0.749477 -0.134998 0.306726 0.093 Uiso 1 1 calc R U . . .
H10E H 0.741181 -0.265971 0.289461 0.093 Uiso 1 1 calc R U . . .
H10F H 0.746650 -0.258416 0.326358 0.093 Uiso 1 1 calc R U . . .
C107 C 0.71261(3) -0.0938(3) 0.27526(5) 0.0507(5) Uani 1 1 d . . . . .
H10G H 0.699205 -0.064760 0.273576 0.076 Uiso 1 1 calc R U . . .
H10H H 0.712664 -0.150231 0.257811 0.076 Uiso 1 1 calc R U . . .
H10I H 0.721005 -0.019172 0.274988 0.076 Uiso 1 1 calc R U . . .
C108 C 0.70779(4) -0.2870(3) 0.30600(6) 0.0559(6) Uani 1 1 d . . . . .
H10J H 0.712673 -0.331823 0.325740 0.084 Uiso 1 1 calc R U . . .
H10K H 0.708513 -0.344465 0.289053 0.084 Uiso 1 1 calc R U . . .
H10L H 0.694154 -0.261087 0.303513 0.084 Uiso 1 1 calc R U . . .
C109 C 0.69348(3) 0.30704(18) 0.47302(4) 0.0332(4) Uani 1 1 d . . . . .
C110 C 0.67403(3) 0.34826(19) 0.46111(4) 0.0348(4) Uani 1 1 d . . . . .
C111 C 0.66399(3) 0.3913(2) 0.48199(5) 0.0393(4) Uani 1 1 d . . . . .
H111 H 0.650788 0.419104 0.474568 0.047 Uiso 1 1 calc R U . . .
C112 C 0.67293(3) 0.3942(2) 0.51324(5) 0.0407(4) Uani 1 1 d . . . . .
H112 H 0.665712 0.420962 0.527192 0.049 Uiso 1 1 calc R U . . .
C113 C 0.69230(3) 0.3586(2) 0.52441(4) 0.0387(4) Uani 1 1 d . . . . .
H113 H 0.698399 0.364012 0.545939 0.046 Uiso 1 1 calc R U . . .
C114 C 0.70310(3) 0.3147(2) 0.50451(4) 0.0375(4) Uani 1 1 d . . . . .
C115 C 0.72451(3) 0.2795(3) 0.51685(6) 0.0506(5) Uani 1 1 d . . . . .
H115 H 0.729390 0.252726 0.498840 0.061 Uiso 1 1 calc R U . . .
C116 C 0.72754(4) 0.1677(4) 0.53899(12) 0.1078(16) Uani 1 1 d . U . . .
H11A H 0.723088 0.191377 0.557122 0.162 Uiso 1 1 calc R U . . .
H11B H 0.741482 0.145464 0.545496 0.162 Uiso 1 1 calc R U . . .
H11C H 0.720011 0.093547 0.528739 0.162 Uiso 1 1 calc R U . . .
C117 C 0.73669(4) 0.3937(4) 0.53185(8) 0.0787(9) Uani 1 1 d . . . . .
H11D H 0.734881 0.464782 0.517032 0.118 Uiso 1 1 calc R U . . .
H11E H 0.750549 0.369338 0.538226 0.118 Uiso 1 1 calc R U . . .
H11F H 0.732503 0.420923 0.549988 0.118 Uiso 1 1 calc R U . . .
C118 C 0.66431(3) 0.3450(2) 0.42645(4) 0.0419(4) Uani 1 1 d . . . . .
H118 H 0.674785 0.360833 0.415731 0.050 Uiso 1 1 calc R U . . .
C119 C 0.64873(6) 0.4497(3) 0.41579(7) 0.0858(11) Uani 1 1 d . . . . .
H11G H 0.637704 0.433045 0.424578 0.129 Uiso 1 1 calc R U . . .
H11H H 0.644105 0.449095 0.393198 0.129 Uiso 1 1 calc R U . . .
H11I H 0.654440 0.533791 0.422794 0.129 Uiso 1 1 calc R U . . .
C120 C 0.65537(4) 0.2143(2) 0.41587(5) 0.0503(5) Uani 1 1 d . . . . .
H12A H 0.665384 0.147485 0.422302 0.075 Uiso 1 1 calc R U . . .
H12B H 0.650389 0.213711 0.393315 0.075 Uiso 1 1 calc R U . . .
H12C H 0.644574 0.197450 0.425178 0.075 Uiso 1 1 calc R U . . .
C121 C 0.66401(3) 0.0740(2) 0.33930(4) 0.0399(4) Uani 1 1 d . . . . .
C122 C 0.65884(4) 0.1713(2) 0.31681(5) 0.0495(5) Uani 1 1 d D . . . .
C123 C 0.64130(4) 0.1575(3) 0.29381(5) 0.0568(6) Uani 1 1 d . . . . .
H123 H 0.637398 0.222227 0.278489 0.068 Uiso 1 1 calc R U . . .
C124 C 0.62953(4) 0.0508(3) 0.29302(5) 0.0556(6) Uani 1 1 d . . . . .
H124 H 0.617757 0.042069 0.276983 0.067 Uiso 1 1 calc R U . . .
C125 C 0.63478(3) -0.0426(3) 0.31536(5) 0.0526(5) Uani 1 1 d . . . . .
H125 H 0.626504 -0.114997 0.314651 0.063 Uiso 1 1 calc R U . . .
C126 C 0.65208(3) -0.0329(2) 0.33906(5) 0.0437(5) Uani 1 1 d . . . . .
C127 C 0.65744(4) -0.1365(3) 0.36360(6) 0.0530(5) Uani 1 1 d . . . . .
H127 H 0.670216 -0.111672 0.378220 0.064 Uiso 1 1 calc R U . . .
C128 C 0.66030(5) -0.2665(3) 0.34985(8) 0.0761(9) Uani 1 1 d . . . . .
H12D H 0.647998 -0.293406 0.335322 0.114 Uiso 1 1 calc R U . . .
H12E H 0.664199 -0.330171 0.366430 0.114 Uiso 1 1 calc R U . . .
H12F H 0.670538 -0.259541 0.338948 0.114 Uiso 1 1 calc R U . . .
C129 C 0.64236(5) -0.1454(3) 0.38211(7) 0.0682(7) Uani 1 1 d . . . . .
H12G H 0.641320 -0.062081 0.391726 0.102 Uiso 1 1 calc R U . . .
H12H H 0.646444 -0.211000 0.398201 0.102 Uiso 1 1 calc R U . . .
H12I H 0.629609 -0.168836 0.368339 0.102 Uiso 1 1 calc R U . . .
C130 C 0.67288(10) 0.2842(5) 0.31778(15) 0.0643(11) Uani 0.653(7) 1 d D U P C 1
H130 H 0.686379 0.252021 0.327849 0.077 Uiso 0.653(7) 1 calc R U P C 1
C131 C 0.66852(10) 0.3919(5) 0.33858(13) 0.0868(16) Uani 0.653(7) 1 d D U P C 1
H13A H 0.654874 0.419652 0.330705 0.130 Uiso 0.653(7) 1 calc R U P C 1
H13B H 0.677258 0.464840 0.338554 0.130 Uiso 0.653(7) 1 calc R U P C 1
H13C H 0.670645 0.359493 0.359707 0.130 Uiso 0.653(7) 1 calc R U P C 1
C132 C 0.67342(12) 0.3417(7) 0.28685(12) 0.0878(17) Uani 0.653(7) 1 d D U P C 1
H13D H 0.677602 0.275883 0.274344 0.132 Uiso 0.653(7) 1 calc R U P C 1
H13E H 0.682683 0.413631 0.290319 0.132 Uiso 0.653(7) 1 calc R U P C 1
H13F H 0.660330 0.372549 0.275964 0.132 Uiso 0.653(7) 1 calc R U P C 1
C133 C 0.30775(3) -0.07779(19) 0.37062(4) 0.0334(4) Uani 1 1 d . . . . .
C134 C 0.30904(3) -0.12481(18) 0.34201(4) 0.0318(4) Uani 1 1 d . . . . .
C135 C 0.29192(3) -0.1594(2) 0.32018(4) 0.0357(4) Uani 1 1 d . . . . .
H135 H 0.292710 -0.189606 0.300596 0.043 Uiso 1 1 calc R U . . .
C136 C 0.27354(3) -0.1511(2) 0.32609(4) 0.0355(4) Uani 1 1 d . . . . .
C137 C 0.27290(3) -0.1057(2) 0.35487(5) 0.0446(5) Uani 1 1 d . . . . .
H137 H 0.260636 -0.100015 0.359617 0.053 Uiso 1 1 calc R U . . .
C138 C 0.28993(3) -0.0681(2) 0.37703(5) 0.0445(5) Uani 1 1 d . . . . .
H138 H 0.289147 -0.036011 0.396466 0.053 Uiso 1 1 calc R U . . .
C139 C 0.25506(3) -0.1861(2) 0.30066(4) 0.0388(4) Uani 1 1 d . . . . .
C140 C 0.25097(4) -0.0790(3) 0.27644(5) 0.0541(6) Uani 1 1 d . . . . .
H14A H 0.248670 0.001867 0.286085 0.081 Uiso 1 1 calc R U . . .
H14B H 0.239347 -0.101055 0.259804 0.081 Uiso 1 1 calc R U . . .
H14C H 0.262263 -0.069329 0.267913 0.081 Uiso 1 1 calc R U . . .
C141 C 0.25788(3) -0.3130(2) 0.28507(5) 0.0499(5) Uani 1 1 d . . . . .
H14D H 0.268850 -0.304543 0.275732 0.075 Uiso 1 1 calc R U . . .
H14E H 0.245912 -0.333692 0.268992 0.075 Uiso 1 1 calc R U . . .
H14F H 0.260697 -0.381850 0.300502 0.075 Uiso 1 1 calc R U . . .
C142 C 0.23705(3) -0.2011(3) 0.31310(5) 0.0584(7) Uani 1 1 d . . . . .
H14G H 0.239661 -0.266689 0.329355 0.088 Uiso 1 1 calc R U . . .
H14H H 0.225789 -0.227388 0.296287 0.088 Uiso 1 1 calc R U . . .
H14I H 0.234183 -0.118987 0.321632 0.088 Uiso 1 1 calc R U . . .
C143 C 0.32609(3) 0.0084(2) 0.41913(4) 0.0343(4) Uani 1 1 d . . . . .
C144 C 0.33101(3) 0.13832(19) 0.42443(4) 0.0326(4) Uani 1 1 d . . . . .
C145 C 0.33119(3) 0.18899(19) 0.45339(4) 0.0331(4) Uani 1 1 d . . . . .
H145 H 0.334378 0.277062 0.457490 0.040 Uiso 1 1 calc R U . . .
C146 C 0.32679(3) 0.11354(19) 0.47648(4) 0.0334(4) Uani 1 1 d . . . . .
C147 C 0.32268(3) -0.0157(2) 0.47063(4) 0.0372(4) Uani 1 1 d . . . . .
H147 H 0.320017 -0.068938 0.486207 0.045 Uiso 1 1 calc R U . . .
C148 C 0.32245(3) -0.0678(2) 0.44194(5) 0.0396(4) Uani 1 1 d . . . . .
H148 H 0.319748 -0.156609 0.438136 0.048 Uiso 1 1 calc R U . . .
C149 C 0.32620(3) 0.1775(2) 0.50694(4) 0.0404(4) Uani 1 1 d . . . . .
C150 C 0.30998(4) 0.2801(2) 0.50030(6) 0.0527(6) Uani 1 1 d . . . . .
H15A H 0.312444 0.342612 0.485462 0.079 Uiso 1 1 calc R U . . .
H15B H 0.309896 0.324126 0.519546 0.079 Uiso 1 1 calc R U . . .
H15C H 0.297256 0.238803 0.491659 0.079 Uiso 1 1 calc R U . . .
C151 C 0.32200(4) 0.0802(3) 0.53002(5) 0.0533(6) Uani 1 1 d . . . . .
H15D H 0.308920 0.043332 0.521662 0.080 Uiso 1 1 calc R U . . .
H15E H 0.322579 0.123567 0.549604 0.080 Uiso 1 1 calc R U . . .
H15F H 0.331805 0.011444 0.533529 0.080 Uiso 1 1 calc R U . . .
C152 C 0.34598(4) 0.2419(3) 0.52178(5) 0.0511(5) Uani 1 1 d . . . . .
H15G H 0.356354 0.176745 0.526096 0.077 Uiso 1 1 calc R U . . .
H15H H 0.345476 0.283589 0.541106 0.077 Uiso 1 1 calc R U . . .
H15I H 0.348737 0.306335 0.507592 0.077 Uiso 1 1 calc R U . . .
C153 C 0.33055(3) -0.1321(2) 0.30688(4) 0.0340(4) Uani 1 1 d . . . . .
C154 C 0.33189(3) -0.2478(2) 0.29191(4) 0.0370(4) Uani 1 1 d . . . . .
C155 C 0.33614(3) -0.2430(2) 0.26344(5) 0.0442(5) Uani 1 1 d . . . . .
H155 H 0.336926 -0.320729 0.252738 0.053 Uiso 1 1 calc R U . . .
C156 C 0.33922(3) -0.1275(3) 0.25045(5) 0.0491(5) Uani 1 1 d . . . . .
H156 H 0.342694 -0.126162 0.231433 0.059 Uiso 1 1 calc R U . . .
C157 C 0.33725(3) -0.0139(3) 0.26510(6) 0.0540(6) Uani 1 1 d . . . . .
H157 H 0.339161 0.065419 0.255846 0.065 Uiso 1 1 calc R U . . .
C158 C 0.33253(3) -0.0136(2) 0.29315(6) 0.0471(5) Uani 1 1 d . . . . .
C159 C 0.32850(6) 0.1109(3) 0.30793(9) 0.0771(9) Uani 1 1 d . . . . .
H159 H 0.327679 0.088802 0.329208 0.093 Uiso 1 1 calc R U . . .
C160 C 0.34513(6) 0.2049(4) 0.31159(13) 0.1121(16) Uani 1 1 d . . . . .
H16A H 0.357237 0.166091 0.324206 0.168 Uiso 1 1 calc R U . . .
H16B H 0.342213 0.282983 0.321736 0.168 Uiso 1 1 calc R U . . .
H16C H 0.346773 0.226902 0.291210 0.168 Uiso 1 1 calc R U . . .
C161 C 0.30893(6) 0.1658(3) 0.29106(14) 0.125(2) Uani 1 1 d . . . . .
H16D H 0.309353 0.193774 0.270409 0.188 Uiso 1 1 calc R U . . .
H16E H 0.305905 0.239487 0.302571 0.188 Uiso 1 1 calc R U . . .
H16F H 0.298794 0.099957 0.289198 0.188 Uiso 1 1 calc R U . . .
C162 C 0.32931(4) -0.3753(2) 0.30690(5) 0.0487(5) Uani 1 1 d . . . . .
H162 H 0.321194 -0.357881 0.321572 0.058 Uiso 1 1 calc R U . . .
C163 C 0.34905(4) -0.4249(3) 0.32603(7) 0.0659(7) Uani 1 1 d . . . . .
H16G H 0.357141 -0.448752 0.312278 0.099 Uiso 1 1 calc R U . . .
H16H H 0.347028 -0.500432 0.337856 0.099 Uiso 1 1 calc R U . . .
H16I H 0.355669 -0.357558 0.340261 0.099 Uiso 1 1 calc R U . . .
C164 C 0.31820(6) -0.4728(3) 0.28359(8) 0.0908(11) Uani 1 1 d . . . . .
H16J H 0.305826 -0.435021 0.271626 0.136 Uiso 1 1 calc R U . . .
H16K H 0.315468 -0.549291 0.294490 0.136 Uiso 1 1 calc R U . . .
H16L H 0.326124 -0.497103 0.269627 0.136 Uiso 1 1 calc R U . . .
C165 C 0.33837(3) 0.34726(19) 0.40367(4) 0.0341(4) Uani 1 1 d . . . . .
C166 C 0.32234(3) 0.4298(2) 0.39478(5) 0.0426(4) Uani 1 1 d D . . . .
C167 C 0.32540(3) 0.5625(2) 0.39710(5) 0.0483(5) Uani 1 1 d . . . . .
H167 H 0.314535 0.619240 0.391101 0.058 Uiso 1 1 calc R U . . .
C168 C 0.34393(4) 0.6117(2) 0.40796(5) 0.0484(5) Uani 1 1 d . . . . .
H168 H 0.345876 0.702075 0.409535 0.058 Uiso 1 1 calc R U . . .
C169 C 0.35972(3) 0.5297(2) 0.41657(6) 0.0514(5) Uani 1 1 d . . . . .
H169 H 0.372502 0.564521 0.424144 0.062 Uiso 1 1 calc R U . . .
C170 C 0.35733(3) 0.3966(2) 0.41441(5) 0.0440(5) Uani 1 1 d D . . . .
C171 C 0.37516(8) 0.3079(7) 0.42023(14) 0.0593(12) Uani 0.704(13) 1 d D U P D 1
H171 H 0.370723 0.220759 0.424910 0.071 Uiso 0.704(13) 1 calc R U P D 1
C172 C 0.39169(9) 0.3482(7) 0.44808(19) 0.0861(18) Uani 0.704(13) 1 d D U P D 1
H17A H 0.397308 0.429616 0.443575 0.129 Uiso 0.704(13) 1 calc R U P D 1
H17B H 0.401866 0.281775 0.452454 0.129 Uiso 0.704(13) 1 calc R U P D 1
H17C H 0.386495 0.359004 0.466081 0.129 Uiso 0.704(13) 1 calc R U P D 1
C173 C 0.38272(9) 0.2940(7) 0.39149(17) 0.0809(16) Uani 0.704(13) 1 d D U P D 1
H17D H 0.372720 0.251943 0.375030 0.121 Uiso 0.704(13) 1 calc R U P D 1
H17E H 0.394679 0.241887 0.396511 0.121 Uiso 0.704(13) 1 calc R U P D 1
H17F H 0.385602 0.379229 0.384519 0.121 Uiso 0.704(13) 1 calc R U P D 1
C174 C 0.30145(6) 0.3838(6) 0.38021(11) 0.0589(11) Uani 0.687(6) 1 d D U P E 1
H174 H 0.301245 0.288372 0.377423 0.071 Uiso 0.687(6) 1 calc R U P E 1
C175 C 0.28925(7) 0.4219(6) 0.40268(11) 0.0658(12) Uani 0.687(6) 1 d D U P E 1
H17G H 0.296277 0.396708 0.423735 0.099 Uiso 0.687(6) 1 calc R U P E 1
H17H H 0.276551 0.378147 0.396682 0.099 Uiso 0.687(6) 1 calc R U P E 1
H17I H 0.287198 0.515139 0.401857 0.099 Uiso 0.687(6) 1 calc R U P E 1
C176 C 0.29195(6) 0.4502(6) 0.34933(8) 0.0666(11) Uani 0.687(6) 1 d D U P E 1
H17J H 0.289317 0.540337 0.353074 0.100 Uiso 0.687(6) 1 calc R U P E 1
H17K H 0.279628 0.406810 0.339216 0.100 Uiso 0.687(6) 1 calc R U P E 1
H17L H 0.300851 0.445705 0.335978 0.100 Uiso 0.687(6) 1 calc R U P E 1
C230 C 0.67031(18) 0.2962(8) 0.3192(3) 0.0719(19) Uani 0.347(7) 1 d D U P C 2
H230 H 0.680259 0.303122 0.339624 0.086 Uiso 0.347(7) 1 calc R U P C 2
C231 C 0.65611(17) 0.4097(9) 0.3140(3) 0.092(2) Uani 0.347(7) 1 d D U P C 2
H23A H 0.648376 0.411027 0.292368 0.138 Uiso 0.347(7) 1 calc R U P C 2
H23B H 0.663517 0.490000 0.318858 0.138 Uiso 0.347(7) 1 calc R U P C 2
H23C H 0.647324 0.400806 0.327438 0.138 Uiso 0.347(7) 1 calc R U P C 2
C232 C 0.68013(16) 0.2866(9) 0.2930(3) 0.073(2) Uani 0.347(7) 1 d D U P C 2
H23D H 0.688392 0.209673 0.295890 0.110 Uiso 0.347(7) 1 calc R U P C 2
H23E H 0.688237 0.363025 0.293114 0.110 Uiso 0.347(7) 1 calc R U P C 2
H23F H 0.670098 0.281086 0.273281 0.110 Uiso 0.347(7) 1 calc R U P C 2
C271 C 0.37481(19) 0.3087(17) 0.4272(3) 0.068(2) Uani 0.296(13) 1 d D U P D 2
H271 H 0.370206 0.217651 0.426617 0.082 Uiso 0.296(13) 1 calc R U P D 2
C272 C 0.3857(2) 0.3445(16) 0.4603(4) 0.078(3) Uani 0.296(13) 1 d D U P D 2
H27A H 0.390812 0.432219 0.460738 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27B H 0.396600 0.284645 0.468002 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27C H 0.376690 0.339623 0.473473 0.117 Uiso 0.296(13) 1 calc R U P D 2
C273 C 0.38747(19) 0.3249(16) 0.4046(4) 0.078(2) Uani 0.296(13) 1 d D U P D 2
H27D H 0.379171 0.319824 0.383397 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27E H 0.397334 0.256487 0.408121 0.117 Uiso 0.296(13) 1 calc R U P D 2
H27F H 0.394019 0.408646 0.407989 0.117 Uiso 0.296(13) 1 calc R U P D 2
C274 C 0.30301(13) 0.3596(15) 0.3875(2) 0.0615(15) Uani 0.313(6) 1 d D U P E 2
H274 H 0.307428 0.269797 0.393527 0.074 Uiso 0.313(6) 1 calc R U P E 2
C275 C 0.28721(17) 0.3744(12) 0.4028(2) 0.0651(18) Uani 0.313(6) 1 d D U P E 2
H27G H 0.290466 0.325944 0.422172 0.098 Uiso 0.313(6) 1 calc R U P E 2
H27H H 0.274934 0.341691 0.389210 0.098 Uiso 0.313(6) 1 calc R U P E 2
H27I H 0.285673 0.465575 0.407117 0.098 Uiso 0.313(6) 1 calc R U P E 2
C276 C 0.29494(12) 0.3455(12) 0.35271(19) 0.0686(17) Uani 0.313(6) 1 d D U P E 2
H27J H 0.289517 0.427947 0.343826 0.103 Uiso 0.313(6) 1 calc R U P E 2
H27K H 0.284612 0.280168 0.348237 0.103 Uiso 0.313(6) 1 calc R U P E 2
H27L H 0.305504 0.319451 0.343664 0.103 Uiso 0.313(6) 1 calc R U P E 2
C18A C 0.55493(15) 0.8727(10) 0.2853(3) 0.077(2) Uani 0.226(4) 1 d D U P A 2
H18D H 0.552638 0.965173 0.286510 0.116 Uiso 0.226(4) 1 calc R U P A 2
H18E H 0.554556 0.849769 0.263947 0.116 Uiso 0.226(4) 1 calc R U P A 2
H18F H 0.567798 0.850783 0.298908 0.116 Uiso 0.226(4) 1 calc R U P A 2
C19A C 0.51930(13) 0.8352(13) 0.2720(2) 0.082(3) Uani 0.226(4) 1 d D U P A 2
H19D H 0.507773 0.813904 0.279192 0.123 Uiso 0.226(4) 1 calc R U P A 2
H19E H 0.518466 0.790937 0.252431 0.123 Uiso 0.226(4) 1 calc R U P A 2
H19F H 0.519768 0.928266 0.268897 0.123 Uiso 0.226(4) 1 calc R U P A 2
C20A C 0.5428(2) 0.6567(7) 0.2952(3) 0.079(3) Uani 0.226(4) 1 d D U P A 2
H20D H 0.556058 0.642168 0.308321 0.119 Uiso 0.226(4) 1 calc R U P A 2
H20E H 0.542188 0.631948 0.273868 0.119 Uiso 0.226(4) 1 calc R U P A 2
H20F H 0.533461 0.604733 0.302660 0.119 Uiso 0.226(4) 1 calc R U P A 2
C71A C 0.40942(11) 0.1789(9) 0.1731(2) 0.0852(18) Uani 0.475(6) 1 d D U P B 2
H71A H 0.401016 0.185781 0.187693 0.102 Uiso 0.475(6) 1 calc R U P B 2
C72A C 0.41195(10) 0.0362(8) 0.16676(18) 0.093(2) Uani 0.475(6) 1 d D U P B 2
H72D H 0.420686 0.026969 0.153250 0.139 Uiso 0.475(6) 1 calc R U P B 2
H72E H 0.399160 -0.001472 0.156681 0.139 Uiso 0.475(6) 1 calc R U P B 2
H72F H 0.417629 -0.008381 0.186326 0.139 Uiso 0.475(6) 1 calc R U P B 2
C73A C 0.39887(13) 0.2463(10) 0.1431(2) 0.121(2) Uani 0.475(6) 1 d D U P B 2
H73D H 0.400589 0.339448 0.145697 0.182 Uiso 0.475(6) 1 calc R U P B 2
H73E H 0.384886 0.225371 0.137918 0.182 Uiso 0.475(6) 1 calc R U P B 2
H73F H 0.404373 0.217370 0.126393 0.182 Uiso 0.475(6) 1 calc R U P B 2
C40A C 0.59376(12) 0.6774(9) 0.46348(12) 0.078(2) Uani 0.475(6) 1 d D U P B 2
H40D H 0.585437 0.715963 0.475350 0.118 Uiso 0.475(6) 1 calc R U P B 2
H40E H 0.605941 0.726768 0.466880 0.118 Uiso 0.475(6) 1 calc R U P B 2
H40F H 0.596824 0.588507 0.470230 0.118 Uiso 0.475(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C11 114.95(13) . . ?
C2 N1 H1 117.8 . . ?
C2 N1 C21 124.31(15) . . ?
C21 N1 H1 117.8 . . ?
O1 C1 C2 114.73(14) . . ?
C6 C1 O1 124.20(16) . . ?
C6 C1 C2 121.03(17) . . ?
C45 O2 C55 115.63(16) . . ?
C12 N2 H2 118.6 . . ?
C12 N2 C33 122.89(15) . . ?
C33 N2 H2 118.6 . . ?
N1 C2 C1 117.59(16) . . ?
C3 C2 N1 123.95(15) . . ?
C3 C2 C1 118.45(15) . . ?
C89 O3 C99 118.93(14) . . ?
C46 N3 H3A 119.9 . . ?
C46 N3 C65 120.3(2) . . ?
C65 N3 H3A 119.9 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.61(16) . . ?
C4 C3 H3 119.2 . . ?
C143 O4 C133 118.13(14) . . ?
C56 N4 H4 118.3 . . ?
C56 N4 C77 123.39(16) . . ?
C77 N4 H4 118.3 . . ?
C3 C4 C7 120.01(16) . . ?
C5 C4 C3 118.03(17) . . ?
C5 C4 C7 121.94(16) . . ?
C90 N5 H5A 118.6 . . ?
C90 N5 C109 122.85(16) . . ?
C109 N5 H5A 118.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.17(16) . . ?
C6 C5 H5 119.4 . . ?
C100 N6 H6A 118.7 . . ?
C100 N6 C121 122.52(16) . . ?
C121 N6 H6A 118.7 . . ?
C1 C6 C5 119.70(16) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C134 N7 H7 119.0 . . ?
C134 N7 C153 121.98(16) . . ?
C153 N7 H7 119.0 . . ?
C4 C7 C9 110.54(17) . . ?
C4 C7 C10 111.57(17) . . ?
C8 C7 C4 109.47(17) . . ?
C8 C7 C9 109.77(19) . . ?
C8 C7 C10 108.36(18) . . ?
C10 C7 C9 107.08(18) . . ?
C144 N8 H8 118.6 . . ?
C144 N8 C165 122.89(15) . . ?
C165 N8 H8 118.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O1 118.73(15) . . ?
C16 C11 O1 119.60(17) . . ?
C16 C11 C12 121.67(17) . . ?
N2 C12 C11 119.30(16) . . ?
N2 C12 C13 122.75(18) . . ?
C11 C12 C13 117.95(17) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C17 118.4(2) . . ?
C15 C14 C13 118.85(18) . . ?
C15 C14 C17 122.8(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.42(19) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.7(2) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C14 C17 C20 107.4(2) . . ?
C14 C17 C18A 102.4(4) . . ?
C18 C17 C14 110.2(2) . . ?
C18 C17 C20 104.1(3) . . ?
C19 C17 C14 113.5(3) . . ?
C19 C17 C18 114.7(3) . . ?
C19 C17 C20 106.2(3) . . ?
C19A C17 C14 106.9(5) . . ?
C19A C17 C18A 101.8(5) . . ?
C20A C17 C14 121.3(5) . . ?
C20A C17 C18A 106.1(5) . . ?
C20A C17 C19A 115.6(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 118.86(17) . . ?
C26 C21 N1 119.25(16) . . ?
C26 C21 C22 121.80(16) . . ?
C21 C22 C30 120.58(16) . . ?
C23 C22 C21 117.49(19) . . ?
C23 C22 C30 121.93(18) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.32(18) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.32(19) . . ?
C21 C26 C27 121.16(16) . . ?
C25 C26 C27 120.35(19) . . ?
C26 C27 H27 107.1 . . ?
C28 C27 C26 113.86(18) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 111.2(2) . . ?
C29 C27 C26 110.05(17) . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 107.3 . . ?
C22 C30 C31 110.90(19) . . ?
C22 C30 C32 114.12(18) . . ?
C31 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C32 C30 C31 109.63(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 118.53(18) . . ?
C34 C33 C38 121.15(19) . . ?
C38 C33 N2 120.32(19) . . ?
C33 C34 C42 120.97(19) . . ?
C35 C34 C33 118.4(2) . . ?
C35 C34 C42 120.6(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.5(2) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C39 120.1(2) . . ?
C37 C38 C33 118.2(2) . . ?
C37 C38 C39 121.7(2) . . ?
C38 C39 H39 111.8 . . ?
C38 C39 H39A 102.9 . . ?
C38 C39 C40 107.2(4) . . ?
C40 C39 H39 111.8 . . ?
C41 C39 C38 111.4(3) . . ?
C41 C39 H39 111.8 . . ?
C41 C39 H39A 102.9 . . ?
C41 C39 C40 102.5(5) . . ?
C40A C39 C38 114.6(4) . . ?
C40A C39 H39A 102.9 . . ?
C40A C39 C41 119.5(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 H42 107.7 . . ?
C34 C42 C43 110.71(19) . . ?
C34 C42 C44 112.6(2) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 110.2(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C45 C46 115.38(18) . . ?
C50 C45 O2 124.6(2) . . ?
C50 C45 C46 120.0(2) . . ?
N3 C46 C45 118.9(2) . . ?
C47 C46 N3 122.53(19) . . ?
C47 C46 C45 118.54(19) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.5(2) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C49 117.5(3) . . ?
C47 C48 C51 119.1(2) . . ?
C49 C48 C51 123.4(2) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.4(2) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C49 120.1(2) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C48 108.0(3) . . ?
C52 C51 C53 108.9(3) . . ?
C53 C51 C48 111.4(3) . . ?
C54 C51 C48 111.3(3) . . ?
C54 C51 C52 111.6(4) . . ?
C54 C51 C53 105.5(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O2 118.49(18) . . ?
C60 C55 O2 120.42(19) . . ?
C60 C55 C56 121.03(19) . . ?
N4 C56 C55 118.34(17) . . ?
N4 C56 C57 123.54(18) . . ?
C57 C56 C55 118.12(18) . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.89(18) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C61 121.16(18) . . ?
C59 C58 C57 118.28(18) . . ?
C59 C58 C61 120.49(18) . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(2) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 119.9(2) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C58 C61 C62 110.75(18) . . ?
C63 C61 C58 112.16(18) . . ?
C63 C61 C62 107.9(2) . . ?
C64 C61 C58 107.9(2) . . ?
C64 C61 C62 109.1(2) . . ?
C64 C61 C63 109.0(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N3 118.7(2) . . ?
C70 C65 N3 120.0(2) . . ?
C70 C65 C66 121.2(2) . . ?
C65 C66 C67 117.9(2) . . ?
C65 C66 C74 121.2(2) . . ?
C67 C66 C74 120.8(2) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(2) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.9(2) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.7(2) . . ?
C70 C69 H69 119.7 . . ?
C65 C70 C71 120.8(5) . . ?
C65 C70 C71A 120.7(5) . . ?
C69 C70 C65 118.9(2) . . ?
C69 C70 C71 120.1(5) . . ?
C69 C70 C71A 120.2(5) . . ?
C70 C71 H71 106.9 . . ?
C70 C71 C72 111.1(6) . . ?
C70 C71 C73 115.1(6) . . ?
C72 C71 H71 106.9 . . ?
C72 C71 C73 109.4(6) . . ?
C73 C71 H71 106.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74 107.5 . . ?
C75 C74 C66 111.5(3) . . ?
C75 C74 H74 107.5 . . ?
C75 C74 C76 110.1(3) . . ?
C76 C74 C66 112.6(3) . . ?
C76 C74 H74 107.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N4 118.8(2) . . ?
C78 C77 C82 122.1(2) . . ?
C82 C77 N4 119.1(2) . . ?
C77 C78 C79 118.1(2) . . ?
C77 C78 C86 120.8(2) . . ?
C79 C78 C86 121.1(2) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.4(2) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.7(2) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.3 . . ?
C80 C81 C82 121.5(2) . . ?
C82 C81 H81 119.3 . . ?
C77 C82 C83 121.5(2) . . ?
C81 C82 C77 117.2(2) . . ?
C81 C82 C83 121.3(2) . . ?
C82 C83 H83 107.5 . . ?
C82 C83 C84 114.1(2) . . ?
C82 C83 C85 110.9(2) . . ?
C84 C83 H83 107.5 . . ?
C85 C83 H83 107.5 . . ?
C85 C83 C84 109.2(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C78 C86 H86 107.1 . . ?
C78 C86 C87 110.8(2) . . ?
C78 C86 C88 113.3(2) . . ?
C87 C86 H86 107.1 . . ?
C88 C86 H86 107.1 . . ?
C88 C86 C87 111.0(3) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O3 C89 C90 113.84(15) . . ?
C94 C89 O3 125.54(17) . . ?
C94 C89 C90 120.62(19) . . ?
N5 C90 C89 117.94(17) . . ?
N5 C90 C91 123.69(16) . . ?
C91 C90 C89 118.37(16) . . ?
C90 C91 H91 118.9 . . ?
C90 C91 C92 122.13(16) . . ?
C92 C91 H91 118.9 . . ?
C91 C92 C95 120.43(17) . . ?
C93 C92 C91 117.42(19) . . ?
C93 C92 C95 122.15(17) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C94 121.49(17) . . ?
C94 C93 H93 119.3 . . ?
C89 C94 C93 119.90(18) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C92 C95 C96 110.84(19) . . ?
C92 C95 C97 111.50(18) . . ?
C96 C95 C97 106.3(2) . . ?
C98 C95 C92 109.1(2) . . ?
C98 C95 C96 109.2(2) . . ?
C98 C95 C97 109.8(2) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O3 C99 C100 116.54(18) . . ?
C104 C99 O3 121.87(19) . . ?
C104 C99 C100 121.42(18) . . ?
N6 C100 C99 118.81(17) . . ?
N6 C100 C101 123.50(19) . . ?
C99 C100 C101 117.65(18) . . ?
C100 C101 H101 119.1 . . ?
C102 C101 C100 121.82(18) . . ?
C102 C101 H101 119.1 . . ?
C101 C102 C105 119.24(18) . . ?
C103 C102 C101 118.48(18) . . ?
C103 C102 C105 122.28(18) . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.40(19) . . ?
C104 C103 H103 119.8 . . ?
C99 C104 C103 120.15(19) . . ?
C99 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C106 C105 C102 112.23(18) . . ?
C107 C105 C102 108.61(19) . . ?
C107 C105 C106 107.6(2) . . ?
C107 C105 C108 110.37(19) . . ?
C108 C105 C102 109.35(17) . . ?
C108 C105 C106 108.6(2) . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C105 C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
C105 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C110 C109 N5 118.79(17) . . ?
C114 C109 N5 119.10(18) . . ?
C114 C109 C110 122.10(17) . . ?
C109 C110 C118 120.76(17) . . ?
C111 C110 C109 117.81(17) . . ?
C111 C110 C118 121.43(18) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 120.93(19) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.46(17) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 119.5 . . ?
C112 C113 C114 121.03(18) . . ?
C114 C113 H113 119.5 . . ?
C109 C114 C113 117.53(18) . . ?
C109 C114 C115 121.79(18) . . ?
C113 C114 C115 120.67(19) . . ?
C114 C115 H115 107.4 . . ?
C114 C115 C117 111.6(2) . . ?
C116 C115 C114 112.34(19) . . ?
C116 C115 H115 107.4 . . ?
C116 C115 C117 110.3(3) . . ?
C117 C115 H115 107.4 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C110 C118 H118 107.3 . . ?
C110 C118 C119 113.22(19) . . ?
C119 C118 H118 107.3 . . ?
C120 C118 C110 112.06(17) . . ?
C120 C118 H118 107.3 . . ?
C120 C118 C119 109.4(2) . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 N6 119.3(2) . . ?
C126 C121 N6 118.9(2) . . ?
C126 C121 C122 121.8(2) . . ?
C121 C122 C130 119.2(3) . . ?
C121 C122 C230 122.2(6) . . ?
C123 C122 C121 117.8(2) . . ?
C123 C122 C130 122.9(3) . . ?
C123 C122 C230 119.6(6) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.9(2) . . ?
C124 C123 H123 119.6 . . ?
C123 C124 H124 119.9 . . ?
C125 C124 C123 120.3(2) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.4 . . ?
C124 C125 C126 121.1(3) . . ?
C126 C125 H125 119.4 . . ?
C121 C126 C125 118.1(2) . . ?
C121 C126 C127 121.8(2) . . ?
C125 C126 C127 120.1(2) . . ?
C126 C127 H127 107.5 . . ?
C126 C127 C128 111.8(2) . . ?
C126 C127 C129 111.4(2) . . ?
C128 C127 H127 107.5 . . ?
C129 C127 H127 107.5 . . ?
C129 C127 C128 110.9(2) . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
C127 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C122 C130 H130 106.9 . . ?
C122 C130 C131 109.9(4) . . ?
C131 C130 H130 106.9 . . ?
C132 C130 C122 116.7(5) . . ?
C132 C130 H130 106.9 . . ?
C132 C130 C131 109.0(5) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
O4 C133 C134 113.57(15) . . ?
C138 C133 O4 125.93(17) . . ?
C138 C133 C134 120.48(18) . . ?
N7 C134 C133 117.91(17) . . ?
C135 C134 N7 123.38(16) . . ?
C135 C134 C133 118.70(16) . . ?
C134 C135 H135 118.9 . . ?
C134 C135 C136 122.13(17) . . ?
C136 C135 H135 118.9 . . ?
C135 C136 C139 119.77(16) . . ?
C137 C136 C135 117.42(18) . . ?
C137 C136 C139 122.75(16) . . ?
C136 C137 H137 119.3 . . ?
C136 C137 C138 121.44(17) . . ?
C138 C137 H137 119.3 . . ?
C133 C138 C137 119.80(17) . . ?
C133 C138 H138 120.1 . . ?
C137 C138 H138 120.1 . . ?
C140 C139 C136 108.62(18) . . ?
C140 C139 C141 108.99(18) . . ?
C140 C139 C142 108.4(2) . . ?
C141 C139 C136 110.80(17) . . ?
C142 C139 C136 112.38(16) . . ?
C142 C139 C141 107.57(19) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O4 C143 C144 117.46(16) . . ?
C148 C143 O4 121.28(18) . . ?
C148 C143 C144 121.21(17) . . ?
N8 C144 C143 119.84(16) . . ?
N8 C144 C145 122.67(18) . . ?
C143 C144 C145 117.49(16) . . ?
C144 C145 H145 119.1 . . ?
C146 C145 C144 121.87(18) . . ?
C146 C145 H145 119.1 . . ?
C145 C146 C149 118.84(17) . . ?
C147 C146 C145 118.72(17) . . ?
C147 C146 C149 122.43(17) . . ?
C146 C147 H147 119.9 . . ?
C146 C147 C148 120.16(17) . . ?
C148 C147 H147 119.9 . . ?
C143 C148 C147 120.46(19) . . ?
C143 C148 H148 119.8 . . ?
C147 C148 H148 119.8 . . ?
C146 C149 C150 108.96(17) . . ?
C146 C149 C151 111.93(18) . . ?
C146 C149 C152 109.77(16) . . ?
C151 C149 C150 108.63(18) . . ?
C151 C149 C152 108.29(19) . . ?
C152 C149 C150 109.2(2) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C154 C153 N7 118.68(18) . . ?
C154 C153 C158 121.28(18) . . ?
C158 C153 N7 120.02(19) . . ?
C153 C154 C162 120.53(17) . . ?
C155 C154 C153 118.16(19) . . ?
C155 C154 C162 121.3(2) . . ?
C154 C155 H155 119.4 . . ?
C156 C155 C154 121.2(2) . . ?
C156 C155 H155 119.4 . . ?
C155 C156 H156 120.1 . . ?
C157 C156 C155 119.88(19) . . ?
C157 C156 H156 120.1 . . ?
C156 C157 H157 119.5 . . ?
C156 C157 C158 121.1(2) . . ?
C158 C157 H157 119.5 . . ?
C153 C158 C159 120.4(2) . . ?
C157 C158 C153 118.3(2) . . ?
C157 C158 C159 121.3(2) . . ?
C158 C159 H159 106.7 . . ?
C160 C159 C158 111.7(3) . . ?
C160 C159 H159 106.7 . . ?
C161 C159 C158 111.1(3) . . ?
C161 C159 H159 106.7 . . ?
C161 C159 C160 113.4(3) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C159 C161 H16D 109.5 . . ?
C159 C161 H16E 109.5 . . ?
C159 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C154 C162 H162 107.0 . . ?
C154 C162 C163 110.2(2) . . ?
C163 C162 H162 107.0 . . ?
C164 C162 C154 112.3(2) . . ?
C164 C162 H162 107.0 . . ?
C164 C162 C163 113.1(3) . . ?
C162 C163 H16G 109.5 . . ?
C162 C163 H16H 109.5 . . ?
C162 C163 H16I 109.5 . . ?
H16G C163 H16H 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C162 C164 H16J 109.5 . . ?
C162 C164 H16K 109.5 . . ?
C162 C164 H16L 109.5 . . ?
H16J C164 H16K 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
C166 C165 N8 120.20(17) . . ?
C166 C165 C170 120.4(2) . . ?
C170 C165 N8 119.35(18) . . ?
C165 C166 C167 119.26(19) . . ?
C165 C166 C174 123.5(3) . . ?
C165 C166 C274 112.8(6) . . ?
C167 C166 C174 117.1(3) . . ?
C167 C166 C274 127.5(6) . . ?
C166 C167 H167 119.7 . . ?
C168 C167 C166 120.7(2) . . ?
C168 C167 H167 119.7 . . ?
C167 C168 H168 120.1 . . ?
C167 C168 C169 119.8(2) . . ?
C169 C168 H168 120.1 . . ?
C168 C169 H169 119.3 . . ?
C168 C169 C170 121.4(2) . . ?
C170 C169 H169 119.3 . . ?
C165 C170 C171 120.7(3) . . ?
C165 C170 C271 121.3(8) . . ?
C169 C170 C165 118.4(2) . . ?
C169 C170 C171 120.5(3) . . ?
C169 C170 C271 119.9(8) . . ?
C170 C171 H171 107.0 . . ?
C170 C171 C173 111.8(4) . . ?
C172 C171 C170 113.1(4) . . ?
C172 C171 H171 107.0 . . ?
C172 C171 C173 110.7(5) . . ?
C173 C171 H171 107.0 . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C171 C173 H17D 109.5 . . ?
C171 C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17D C173 H17E 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C166 C174 H174 110.2 . . ?
C166 C174 C175 106.6(4) . . ?
C166 C174 C176 112.8(3) . . ?
C175 C174 H174 110.2 . . ?
C176 C174 H174 110.2 . . ?
C176 C174 C175 106.7(4) . . ?
C174 C175 H17G 109.5 . . ?
C174 C175 H17H 109.5 . . ?
C174 C175 H17I 109.5 . . ?
H17G C175 H17H 109.5 . . ?
H17G C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
C174 C176 H17J 109.5 . . ?
C174 C176 H17K 109.5 . . ?
C174 C176 H17L 109.5 . . ?
H17J C176 H17K 109.5 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
C122 C230 H230 111.0 . . ?
C122 C230 C231 109.4(8) . . ?
C231 C230 H230 111.0 . . ?
C232 C230 C122 103.6(7) . . ?
C232 C230 H230 111.0 . . ?
C232 C230 C231 110.6(7) . . ?
C230 C231 H23A 109.5 . . ?
C230 C231 H23B 109.5 . . ?
C230 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C230 C232 H23D 109.5 . . ?
C230 C232 H23E 109.5 . . ?
C230 C232 H23F 109.5 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C170 C271 H271 109.4 . . ?
C170 C271 C272 111.7(10) . . ?
C170 C271 C273 104.2(9) . . ?
C272 C271 H271 109.4 . . ?
C272 C271 C273 112.6(13) . . ?
C273 C271 H271 109.4 . . ?
C271 C272 H27A 109.5 . . ?
C271 C272 H27B 109.5 . . ?
C271 C272 H27C 109.5 . . ?
H27A C272 H27B 109.5 . . ?
H27A C272 H27C 109.5 . . ?
H27B C272 H27C 109.5 . . ?
C271 C273 H27D 109.5 . . ?
C271 C273 H27E 109.5 . . ?
C271 C273 H27F 109.5 . . ?
H27D C273 H27E 109.5 . . ?
H27D C273 H27F 109.5 . . ?
H27E C273 H27F 109.5 . . ?
C166 C274 H274 101.2 . . ?
C166 C274 C276 109.9(7) . . ?
C275 C274 C166 127.5(9) . . ?
C275 C274 H274 101.2 . . ?
C275 C274 C276 111.4(6) . . ?
C276 C274 H274 101.2 . . ?
C274 C275 H27G 109.5 . . ?
C274 C275 H27H 109.5 . . ?
C274 C275 H27I 109.5 . . ?
H27G C275 H27H 109.5 . . ?
H27G C275 H27I 109.5 . . ?
H27H C275 H27I 109.5 . . ?
C274 C276 H27J 109.5 . . ?
C274 C276 H27K 109.5 . . ?
C274 C276 H27L 109.5 . . ?
H27J C276 H27K 109.5 . . ?
H27J C276 H27L 109.5 . . ?
H27K C276 H27L 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C70 C71A H71A 108.1 . . ?
C70 C71A C72A 111.6(6) . . ?
C70 C71A C73A 111.1(7) . . ?
C72A C71A H71A 108.1 . . ?
C73A C71A H71A 108.1 . . ?
C73A C71A C72A 109.7(6) . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C71A C73A H73D 109.5 . . ?
C71A C73A H73E 109.5 . . ?
C71A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.395(2) . ?
O1 C11 1.398(2) . ?
N1 H1 0.8800 . ?
N1 C2 1.395(2) . ?
N1 C21 1.427(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.372(2) . ?
O2 C45 1.392(3) . ?
O2 C55 1.397(2) . ?
N2 H2 0.8800 . ?
N2 C12 1.385(2) . ?
N2 C33 1.425(3) . ?
C2 C3 1.392(2) . ?
O3 C89 1.392(2) . ?
O3 C99 1.395(2) . ?
N3 H3A 0.8800 . ?
N3 C46 1.393(3) . ?
N3 C65 1.431(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
O4 C133 1.397(2) . ?
O4 C143 1.394(2) . ?
N4 H4 0.8800 . ?
N4 C56 1.386(2) . ?
N4 C77 1.427(3) . ?
C4 C5 1.387(3) . ?
C4 C7 1.530(3) . ?
N5 H5A 0.8800 . ?
N5 C90 1.384(2) . ?
N5 C109 1.433(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
N6 H6A 0.8800 . ?
N6 C100 1.383(3) . ?
N6 C121 1.425(3) . ?
C6 H6 0.9500 . ?
N7 H7 0.8800 . ?
N7 C134 1.394(2) . ?
N7 C153 1.430(2) . ?
C7 C8 1.529(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.535(3) . ?
N8 H8 0.8800 . ?
N8 C144 1.390(2) . ?
N8 C165 1.428(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(3) . ?
C11 C16 1.375(3) . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(3) . ?
C14 C15 1.386(3) . ?
C14 C17 1.539(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.518(4) . ?
C17 C19 1.482(4) . ?
C17 C20 1.620(4) . ?
C17 C18A 1.650(6) . ?
C17 C19A 1.525(6) . ?
C17 C20A 1.460(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.413(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.391(3) . ?
C22 C30 1.516(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(3) . ?
C26 C27 1.525(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.522(3) . ?
C27 C29 1.522(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.534(3) . ?
C30 C32 1.532(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.400(3) . ?
C33 C38 1.403(3) . ?
C34 C35 1.393(3) . ?
C34 C42 1.518(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 C39 1.519(3) . ?
C39 H39 1.0000 . ?
C39 H39A 1.0000 . ?
C39 C40 1.756(4) . ?
C39 C41 1.499(4) . ?
C39 C40A 1.493(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.529(3) . ?
C42 C44 1.527(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.397(3) . ?
C45 C50 1.372(3) . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(3) . ?
C48 C49 1.384(4) . ?
C48 C51 1.546(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.529(6) . ?
C51 C53 1.537(5) . ?
C51 C54 1.515(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.397(3) . ?
C55 C60 1.376(3) . ?
C56 C57 1.392(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(3) . ?
C58 C59 1.390(3) . ?
C58 C61 1.533(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.535(3) . ?
C61 C63 1.532(3) . ?
C61 C64 1.530(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.392(3) . ?
C65 C70 1.390(3) . ?
C66 C67 1.394(3) . ?
C66 C74 1.526(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.374(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.372(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(3) . ?
C70 C71 1.521(6) . ?
C70 C71A 1.524(7) . ?
C71 H71 1.0000 . ?
C71 C72 1.523(7) . ?
C71 C73 1.528(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C75 1.481(6) . ?
C74 C76 1.521(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.398(3) . ?
C77 C82 1.408(3) . ?
C78 C79 1.402(3) . ?
C78 C86 1.521(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.370(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.398(3) . ?
C82 C83 1.514(4) . ?
C83 H83 1.0000 . ?
C83 C84 1.527(4) . ?
C83 C85 1.527(4) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.535(4) . ?
C86 C88 1.528(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.396(2) . ?
C89 C94 1.373(3) . ?
C90 C91 1.388(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.400(2) . ?
C92 C93 1.384(3) . ?
C92 C95 1.527(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.535(4) . ?
C95 C97 1.535(3) . ?
C95 C98 1.526(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.396(3) . ?
C99 C104 1.366(3) . ?
C100 C101 1.399(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.395(3) . ?
C102 C103 1.387(3) . ?
C102 C105 1.535(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.394(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.534(3) . ?
C105 C107 1.529(3) . ?
C105 C108 1.532(3) . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 C110 1.405(3) . ?
C109 C114 1.399(3) . ?
C110 C111 1.393(3) . ?
C110 C118 1.526(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.378(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.380(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.399(3) . ?
C114 C115 1.514(3) . ?
C115 H115 1.0000 . ?
C115 C116 1.508(4) . ?
C115 C117 1.517(4) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C118 H118 1.0000 . ?
C118 C119 1.533(4) . ?
C118 C120 1.522(3) . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.408(3) . ?
C121 C126 1.394(3) . ?
C122 C123 1.395(4) . ?
C122 C130 1.532(5) . ?
C122 C230 1.521(7) . ?
C123 H123 0.9500 . ?
C123 C124 1.383(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.375(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.396(3) . ?
C126 C127 1.516(3) . ?
C127 H127 1.0000 . ?
C127 C128 1.523(4) . ?
C127 C129 1.521(4) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H130 1.0000 . ?
C130 C131 1.542(5) . ?
C130 C132 1.522(6) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 C134 1.400(2) . ?
C133 C138 1.371(3) . ?
C134 C135 1.389(3) . ?
C135 H135 0.9500 . ?
C135 C136 1.399(2) . ?
C136 C137 1.388(3) . ?
C136 C139 1.534(3) . ?
C137 H137 0.9500 . ?
C137 C138 1.400(3) . ?
C138 H138 0.9500 . ?
C139 C140 1.530(3) . ?
C139 C141 1.533(3) . ?
C139 C142 1.531(3) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.400(3) . ?
C143 C148 1.374(3) . ?
C144 C145 1.401(2) . ?
C145 H145 0.9500 . ?
C145 C146 1.400(2) . ?
C146 C147 1.386(3) . ?
C146 C149 1.532(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.394(3) . ?
C148 H148 0.9500 . ?
C149 C150 1.538(3) . ?
C149 C151 1.534(3) . ?
C149 C152 1.535(3) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C154 1.394(3) . ?
C153 C158 1.403(3) . ?
C154 C155 1.391(3) . ?
C154 C162 1.521(3) . ?
C155 H155 0.9500 . ?
C155 C156 1.379(3) . ?
C156 H156 0.9500 . ?
C156 C157 1.377(4) . ?
C157 H157 0.9500 . ?
C157 C158 1.387(3) . ?
C158 C159 1.516(4) . ?
C159 H159 1.0000 . ?
C159 C160 1.506(5) . ?
C159 C161 1.504(6) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 H162 1.0000 . ?
C162 C163 1.523(4) . ?
C162 C164 1.519(4) . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 C166 1.394(3) . ?
C165 C170 1.398(3) . ?
C166 C167 1.398(3) . ?
C166 C174 1.526(4) . ?
C166 C274 1.508(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.372(3) . ?
C168 H168 0.9500 . ?
C168 C169 1.377(3) . ?
C169 H169 0.9500 . ?
C169 C170 1.396(3) . ?
C170 C171 1.529(5) . ?
C170 C271 1.523(8) . ?
C171 H171 1.0000 . ?
C171 C172 1.527(5) . ?
C171 C173 1.531(5) . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C174 H174 1.0000 . ?
C174 C175 1.545(5) . ?
C174 C176 1.535(5) . ?
C175 H17G 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C176 H17J 0.9800 . ?
C176 H17K 0.9800 . ?
C176 H17L 0.9800 . ?
C230 H230 1.0000 . ?
C230 C231 1.528(8) . ?
C230 C232 1.519(7) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C271 H271 1.0000 . ?
C271 C272 1.529(8) . ?
C271 C273 1.530(8) . ?
C272 H27A 0.9800 . ?
C272 H27B 0.9800 . ?
C272 H27C 0.9800 . ?
C273 H27D 0.9800 . ?
C273 H27E 0.9800 . ?
C273 H27F 0.9800 . ?
C274 H274 1.0000 . ?
C274 C275 1.469(7) . ?
C274 C276 1.521(7) . ?
C275 H27G 0.9800 . ?
C275 H27H 0.9800 . ?
C275 H27I 0.9800 . ?
C276 H27J 0.9800 . ?
C276 H27K 0.9800 . ?
C276 H27L 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C71A H71A 1.0000 . ?
C71A C72A 1.531(7) . ?
C71A C73A 1.525(7) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
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 C2 N1 -0.3(2) . . . . ?
O1 C1 C2 C3 -178.81(16) . . . . ?
O1 C1 C6 C5 177.39(17) . . . . ?
O1 C11 C12 N2 1.2(3) . . . . ?
O1 C11 C12 C13 -179.10(16) . . . . ?
O1 C11 C16 C15 179.25(18) . . . . ?
N1 C2 C3 C4 -176.53(17) . . . . ?
N1 C21 C22 C23 -175.52(17) . . . . ?
N1 C21 C22 C30 5.2(3) . . . . ?
N1 C21 C26 C25 176.10(17) . . . . ?
N1 C21 C26 C27 0.8(3) . . . . ?
C1 O1 C11 C12 79.4(2) . . . . ?
C1 O1 C11 C16 -101.1(2) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
O2 C45 C46 N3 -2.3(3) . . . . ?
O2 C45 C46 C47 178.78(19) . . . . ?
O2 C45 C50 C49 -178.2(2) . . . . ?
O2 C55 C56 N4 2.0(3) . . . . ?
O2 C55 C56 C57 -178.59(19) . . . . ?
O2 C55 C60 C59 177.8(2) . . . . ?
N2 C12 C13 C14 179.37(19) . . . . ?
N2 C33 C34 C35 -179.09(17) . . . . ?
N2 C33 C34 C42 -0.6(3) . . . . ?
N2 C33 C38 C37 178.35(19) . . . . ?
N2 C33 C38 C39 -3.4(3) . . . . ?
C2 N1 C21 C22 -104.1(2) . . . . ?
C2 N1 C21 C26 79.3(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C7 -179.69(18) . . . . ?
O3 C89 C90 N5 -2.2(3) . . . . ?
O3 C89 C90 C91 177.64(17) . . . . ?
O3 C89 C94 C93 -177.4(2) . . . . ?
O3 C99 C100 N6 4.7(3) . . . . ?
O3 C99 C100 C101 -172.96(18) . . . . ?
O3 C99 C104 C103 173.1(2) . . . . ?
N3 C46 C47 C48 -179.6(2) . . . . ?
N3 C65 C66 C67 -179.7(2) . . . . ?
N3 C65 C66 C74 -2.2(4) . . . . ?
N3 C65 C70 C69 178.9(2) . . . . ?
N3 C65 C70 C71 4.7(5) . . . . ?
N3 C65 C70 C71A -6.9(5) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C7 C8 72.7(2) . . . . ?
C3 C4 C7 C9 -48.3(2) . . . . ?
C3 C4 C7 C10 -167.3(2) . . . . ?
O4 C133 C134 N7 3.1(3) . . . . ?
O4 C133 C134 C135 -177.76(17) . . . . ?
O4 C133 C138 C137 178.7(2) . . . . ?
O4 C143 C144 N8 -0.7(3) . . . . ?
O4 C143 C144 C145 179.63(16) . . . . ?
O4 C143 C148 C147 -179.61(18) . . . . ?
N4 C56 C57 C58 -179.3(2) . . . . ?
N4 C77 C78 C79 -176.03(17) . . . . ?
N4 C77 C78 C86 2.8(3) . . . . ?
N4 C77 C82 C81 175.73(18) . . . . ?
N4 C77 C82 C83 -6.6(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
N5 C90 C91 C92 179.50(19) . . . . ?
N5 C109 C110 C111 175.86(17) . . . . ?
N5 C109 C110 C118 -3.8(3) . . . . ?
N5 C109 C114 C113 -175.81(17) . . . . ?
N5 C109 C114 C115 5.4(3) . . . . ?
C5 C4 C7 C8 -105.4(2) . . . . ?
C5 C4 C7 C9 133.6(2) . . . . ?
C5 C4 C7 C10 14.5(3) . . . . ?
N6 C100 C101 C102 -178.1(2) . . . . ?
N6 C121 C122 C123 179.88(18) . . . . ?
N6 C121 C122 C130 2.2(3) . . . . ?
N6 C121 C122 C230 -7.8(5) . . . . ?
N6 C121 C126 C125 -179.27(18) . . . . ?
N6 C121 C126 C127 0.8(3) . . . . ?
C6 C1 C2 N1 177.38(17) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N7 C134 C135 C136 177.79(19) . . . . ?
N7 C153 C154 C155 -175.54(17) . . . . ?
N7 C153 C154 C162 2.8(3) . . . . ?
N7 C153 C158 C157 173.87(19) . . . . ?
N7 C153 C158 C159 -9.4(3) . . . . ?
C7 C4 C5 C6 178.41(19) . . . . ?
N8 C144 C145 C146 -179.12(18) . . . . ?
N8 C165 C166 C167 -179.78(17) . . . . ?
N8 C165 C166 C174 -4.5(3) . . . . ?
N8 C165 C166 C274 7.9(5) . . . . ?
N8 C165 C170 C169 -179.76(18) . . . . ?
N8 C165 C170 C171 6.9(4) . . . . ?
N8 C165 C170 C271 -7.1(7) . . . . ?
C11 O1 C1 C2 -168.90(15) . . . . ?
C11 O1 C1 C6 13.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 N2 C33 C34 -82.0(2) . . . . ?
C12 N2 C33 C38 98.5(2) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 C17 179.0(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C17 C18 -49.5(4) . . . . ?
C13 C14 C17 C19 -179.7(3) . . . . ?
C13 C14 C17 C20 63.3(3) . . . . ?
C13 C14 C17 C18A -124.5(5) . . . . ?
C13 C14 C17 C19A 128.8(6) . . . . ?
C13 C14 C17 C20A -6.7(7) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C15 C14 C17 C18 130.4(3) . . . . ?
C15 C14 C17 C19 0.2(4) . . . . ?
C15 C14 C17 C20 -116.8(3) . . . . ?
C15 C14 C17 C18A 55.3(5) . . . . ?
C15 C14 C17 C19A -51.3(6) . . . . ?
C15 C14 C17 C20A 173.2(7) . . . . ?
C16 C11 C12 N2 -178.33(18) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C17 C14 C15 C16 -178.8(2) . . . . ?
C21 N1 C2 C1 167.96(17) . . . . ?
C21 N1 C2 C3 -13.6(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C30 C31 76.4(2) . . . . ?
C21 C22 C30 C32 -159.16(19) . . . . ?
C21 C26 C27 C28 -143.6(2) . . . . ?
C21 C26 C27 C29 90.8(2) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C22 C21 C26 C27 -175.63(17) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C22 C30 C31 -102.9(2) . . . . ?
C23 C22 C30 C32 21.5(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C24 C25 C26 C27 174.89(19) . . . . ?
C25 C26 C27 C28 41.2(3) . . . . ?
C25 C26 C27 C29 -84.4(2) . . . . ?
C26 C21 C22 C23 0.9(3) . . . . ?
C26 C21 C22 C30 -178.40(17) . . . . ?
C30 C22 C23 C24 178.5(2) . . . . ?
C33 N2 C12 C11 -175.71(17) . . . . ?
C33 N2 C12 C13 4.6(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C33 C34 C42 C43 -96.8(2) . . . . ?
C33 C34 C42 C44 139.3(2) . . . . ?
C33 C38 C39 C40 143.1(4) . . . . ?
C33 C38 C39 C41 -105.5(4) . . . . ?
C33 C38 C39 C40A 114.9(5) . . . . ?
C34 C33 C38 C37 -1.2(3) . . . . ?
C34 C33 C38 C39 177.1(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C34 C42 C43 81.7(3) . . . . ?
C35 C34 C42 C44 -42.2(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C36 C37 C38 C39 -177.3(2) . . . . ?
C37 C38 C39 C40 -38.6(5) . . . . ?
C37 C38 C39 C41 72.7(4) . . . . ?
C37 C38 C39 C40A -66.9(5) . . . . ?
C38 C33 C34 C35 0.5(3) . . . . ?
C38 C33 C34 C42 178.99(18) . . . . ?
C42 C34 C35 C36 -178.0(2) . . . . ?
C45 O2 C55 C56 -77.8(2) . . . . ?
C45 O2 C55 C60 105.1(3) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 N3 C65 C66 86.3(3) . . . . ?
C46 N3 C65 C70 -91.0(3) . . . . ?
C46 C45 C50 C49 0.4(4) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C46 C47 C48 C51 179.1(3) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C47 C48 C51 C52 -79.4(4) . . . . ?
C47 C48 C51 C53 40.2(4) . . . . ?
C47 C48 C51 C54 157.7(3) . . . . ?
C48 C49 C50 C45 -0.2(5) . . . . ?
C49 C48 C51 C52 98.7(4) . . . . ?
C49 C48 C51 C53 -141.7(3) . . . . ?
C49 C48 C51 C54 -24.3(5) . . . . ?
C50 C45 C46 N3 178.9(2) . . . . ?
C50 C45 C46 C47 0.0(3) . . . . ?
C51 C48 C49 C50 -178.6(3) . . . . ?
C55 O2 C45 C46 153.45(18) . . . . ?
C55 O2 C45 C50 -27.8(3) . . . . ?
C55 C56 C57 C58 1.3(3) . . . . ?
C56 N4 C77 C78 -89.9(3) . . . . ?
C56 N4 C77 C82 92.1(3) . . . . ?
C56 C55 C60 C59 0.7(4) . . . . ?
C56 C57 C58 C59 -0.5(3) . . . . ?
C56 C57 C58 C61 176.5(2) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
C57 C58 C61 C62 144.0(2) . . . . ?
C57 C58 C61 C63 23.4(3) . . . . ?
C57 C58 C61 C64 -96.7(3) . . . . ?
C58 C59 C60 C55 0.2(4) . . . . ?
C59 C58 C61 C62 -39.1(3) . . . . ?
C59 C58 C61 C63 -159.6(2) . . . . ?
C59 C58 C61 C64 80.2(3) . . . . ?
C60 C55 C56 N4 179.2(2) . . . . ?
C60 C55 C56 C57 -1.4(3) . . . . ?
C61 C58 C59 C60 -177.3(3) . . . . ?
C65 N3 C46 C45 -176.85(19) . . . . ?
C65 N3 C46 C47 2.1(3) . . . . ?
C65 C66 C67 C68 1.4(5) . . . . ?
C65 C66 C74 C75 105.5(4) . . . . ?
C65 C66 C74 C76 -130.3(3) . . . . ?
C65 C70 C71 C72 -127.0(7) . . . . ?
C65 C70 C71 C73 108.0(8) . . . . ?
C65 C70 C71A C72A -84.9(8) . . . . ?
C65 C70 C71A C73A 152.3(6) . . . . ?
C66 C65 C70 C69 1.7(4) . . . . ?
C66 C65 C70 C71 -172.5(4) . . . . ?
C66 C65 C70 C71A 175.9(5) . . . . ?
C66 C67 C68 C69 0.5(5) . . . . ?
C67 C66 C74 C75 -77.1(4) . . . . ?
C67 C66 C74 C76 47.2(4) . . . . ?
C67 C68 C69 C70 -1.3(4) . . . . ?
C68 C69 C70 C65 0.3(4) . . . . ?
C68 C69 C70 C71 174.5(4) . . . . ?
C68 C69 C70 C71A -174.0(5) . . . . ?
C69 C70 C71 C72 58.9(8) . . . . ?
C69 C70 C71 C73 -66.1(8) . . . . ?
C69 C70 C71A C72A 89.2(7) . . . . ?
C69 C70 C71A C73A -33.6(9) . . . . ?
C70 C65 C66 C67 -2.5(4) . . . . ?
C70 C65 C66 C74 175.1(3) . . . . ?
C74 C66 C67 C68 -176.1(3) . . . . ?
C77 N4 C56 C55 -170.3(2) . . . . ?
C77 N4 C56 C57 10.3(4) . . . . ?
C77 C78 C79 C80 0.1(3) . . . . ?
C77 C78 C86 C87 -84.5(3) . . . . ?
C77 C78 C86 C88 149.9(3) . . . . ?
C77 C82 C83 C84 145.8(2) . . . . ?
C77 C82 C83 C85 -90.4(3) . . . . ?
C78 C77 C82 C81 -2.2(3) . . . . ?
C78 C77 C82 C83 175.4(2) . . . . ?
C78 C79 C80 C81 -1.8(3) . . . . ?
C79 C78 C86 C87 94.2(3) . . . . ?
C79 C78 C86 C88 -31.4(3) . . . . ?
C79 C80 C81 C82 1.5(3) . . . . ?
C80 C81 C82 C77 0.5(3) . . . . ?
C80 C81 C82 C83 -177.2(2) . . . . ?
C81 C82 C83 C84 -36.7(3) . . . . ?
C81 C82 C83 C85 87.1(3) . . . . ?
C82 C77 C78 C79 1.9(3) . . . . ?
C82 C77 C78 C86 -179.28(19) . . . . ?
C86 C78 C79 C80 -178.7(2) . . . . ?
C89 O3 C99 C100 -104.0(2) . . . . ?
C89 O3 C99 C104 80.6(3) . . . . ?
C89 C90 C91 C92 -0.3(3) . . . . ?
C90 N5 C109 C110 82.3(2) . . . . ?
C90 N5 C109 C114 -98.4(2) . . . . ?
C90 C89 C94 C93 2.2(3) . . . . ?
C90 C91 C92 C93 2.3(3) . . . . ?
C90 C91 C92 C95 -178.83(19) . . . . ?
C91 C92 C93 C94 -2.2(3) . . . . ?
C91 C92 C95 C96 39.2(3) . . . . ?
C91 C92 C95 C97 157.4(2) . . . . ?
C91 C92 C95 C98 -81.1(3) . . . . ?
C92 C93 C94 C89 0.0(4) . . . . ?
C93 C92 C95 C96 -142.0(2) . . . . ?
C93 C92 C95 C97 -23.8(3) . . . . ?
C93 C92 C95 C98 97.6(2) . . . . ?
C94 C89 C90 N5 178.2(2) . . . . ?
C94 C89 C90 C91 -2.0(3) . . . . ?
C95 C92 C93 C94 179.0(2) . . . . ?
C99 O3 C89 C90 170.74(18) . . . . ?
C99 O3 C89 C94 -9.6(3) . . . . ?
C99 C100 C101 C102 -0.5(3) . . . . ?
C100 N6 C121 C122 -86.1(3) . . . . ?
C100 N6 C121 C126 94.2(2) . . . . ?
C100 C99 C104 C103 -2.1(4) . . . . ?
C100 C101 C102 C103 -1.8(3) . . . . ?
C100 C101 C102 C105 178.0(2) . . . . ?
C101 C102 C103 C104 2.2(4) . . . . ?
C101 C102 C105 C106 -177.6(2) . . . . ?
C101 C102 C105 C107 63.5(3) . . . . ?
C101 C102 C105 C108 -57.0(3) . . . . ?
C102 C103 C104 C99 -0.3(4) . . . . ?
C103 C102 C105 C106 2.2(3) . . . . ?
C103 C102 C105 C107 -116.7(2) . . . . ?
C103 C102 C105 C108 122.8(2) . . . . ?
C104 C99 C100 N6 -179.8(2) . . . . ?
C104 C99 C100 C101 2.5(3) . . . . ?
C105 C102 C103 C104 -177.6(2) . . . . ?
C109 N5 C90 C89 -165.77(18) . . . . ?
C109 N5 C90 C91 14.4(3) . . . . ?
C109 C110 C111 C112 0.5(3) . . . . ?
C109 C110 C118 C119 -150.1(2) . . . . ?
C109 C110 C118 C120 85.5(2) . . . . ?
C109 C114 C115 C116 -117.9(3) . . . . ?
C109 C114 C115 C117 117.6(2) . . . . ?
C110 C109 C114 C113 3.5(3) . . . . ?
C110 C109 C114 C115 -175.30(19) . . . . ?
C110 C111 C112 C113 2.3(3) . . . . ?
C111 C110 C118 C119 30.2(3) . . . . ?
C111 C110 C118 C120 -94.2(2) . . . . ?
C111 C112 C113 C114 -2.2(3) . . . . ?
C112 C113 C114 C109 -0.6(3) . . . . ?
C112 C113 C114 C115 178.2(2) . . . . ?
C113 C114 C115 C116 63.3(4) . . . . ?
C113 C114 C115 C117 -61.2(3) . . . . ?
C114 C109 C110 C111 -3.5(3) . . . . ?
C114 C109 C110 C118 176.84(18) . . . . ?
C118 C110 C111 C112 -179.79(19) . . . . ?
C121 N6 C100 C99 170.1(2) . . . . ?
C121 N6 C100 C101 -12.4(3) . . . . ?
C121 C122 C123 C124 -0.7(3) . . . . ?
C121 C122 C130 C131 -88.4(5) . . . . ?
C121 C122 C130 C132 146.9(5) . . . . ?
C121 C122 C230 C231 -130.9(7) . . . . ?
C121 C122 C230 C232 111.2(8) . . . . ?
C121 C126 C127 C128 -118.0(3) . . . . ?
C121 C126 C127 C129 117.4(2) . . . . ?
C122 C121 C126 C125 1.1(3) . . . . ?
C122 C121 C126 C127 -178.8(2) . . . . ?
C122 C123 C124 C125 1.2(4) . . . . ?
C123 C122 C130 C131 94.0(5) . . . . ?
C123 C122 C130 C132 -30.7(7) . . . . ?
C123 C122 C230 C231 41.2(9) . . . . ?
C123 C122 C230 C232 -76.7(9) . . . . ?
C123 C124 C125 C126 -0.6(4) . . . . ?
C124 C125 C126 C121 -0.6(3) . . . . ?
C124 C125 C126 C127 179.3(2) . . . . ?
C125 C126 C127 C128 62.1(3) . . . . ?
C125 C126 C127 C129 -62.5(3) . . . . ?
C126 C121 C122 C123 -0.5(3) . . . . ?
C126 C121 C122 C130 -178.1(3) . . . . ?
C126 C121 C122 C230 171.8(5) . . . . ?
C130 C122 C123 C124 176.9(3) . . . . ?
C133 O4 C143 C144 -112.02(19) . . . . ?
C133 O4 C143 C148 70.5(3) . . . . ?
C133 C134 C135 C136 -1.3(3) . . . . ?
C134 N7 C153 C154 -96.4(2) . . . . ?
C134 N7 C153 C158 85.3(3) . . . . ?
C134 C133 C138 C137 0.1(3) . . . . ?
C134 C135 C136 C137 0.4(3) . . . . ?
C134 C135 C136 C139 177.80(19) . . . . ?
C135 C136 C137 C138 0.7(3) . . . . ?
C135 C136 C139 C140 -73.1(2) . . . . ?
C135 C136 C139 C141 46.6(3) . . . . ?
C135 C136 C139 C142 167.0(2) . . . . ?
C136 C137 C138 C133 -1.0(4) . . . . ?
C137 C136 C139 C140 104.1(2) . . . . ?
C137 C136 C139 C141 -136.2(2) . . . . ?
C137 C136 C139 C142 -15.8(3) . . . . ?
C138 C133 C134 N7 -178.1(2) . . . . ?
C138 C133 C134 C135 1.0(3) . . . . ?
C139 C136 C137 C138 -176.5(2) . . . . ?
C143 O4 C133 C134 178.93(17) . . . . ?
C143 O4 C133 C138 0.2(3) . . . . ?
C143 C144 C145 C146 0.5(3) . . . . ?
C144 N8 C165 C166 -85.5(2) . . . . ?
C144 N8 C165 C170 95.5(2) . . . . ?
C144 C143 C148 C147 3.0(3) . . . . ?
C144 C145 C146 C147 1.8(3) . . . . ?
C144 C145 C146 C149 -176.73(17) . . . . ?
C145 C146 C147 C148 -1.7(3) . . . . ?
C145 C146 C149 C150 62.1(2) . . . . ?
C145 C146 C149 C151 -177.73(18) . . . . ?
C145 C146 C149 C152 -57.5(2) . . . . ?
C146 C147 C148 C143 -0.6(3) . . . . ?
C147 C146 C149 C150 -116.3(2) . . . . ?
C147 C146 C149 C151 3.8(3) . . . . ?
C147 C146 C149 C152 124.1(2) . . . . ?
C148 C143 C144 N8 176.74(18) . . . . ?
C148 C143 C144 C145 -2.9(3) . . . . ?
C149 C146 C147 C148 176.73(19) . . . . ?
C153 N7 C134 C133 -154.43(19) . . . . ?
C153 N7 C134 C135 26.5(3) . . . . ?
C153 C154 C155 C156 0.9(3) . . . . ?
C153 C154 C162 C163 -91.1(2) . . . . ?
C153 C154 C162 C164 141.9(3) . . . . ?
C153 C158 C159 C160 128.9(3) . . . . ?
C153 C158 C159 C161 -103.4(3) . . . . ?
C154 C153 C158 C157 -4.5(3) . . . . ?
C154 C153 C158 C159 172.3(2) . . . . ?
C154 C155 C156 C157 -2.9(3) . . . . ?
C155 C154 C162 C163 87.2(3) . . . . ?
C155 C154 C162 C164 -39.8(3) . . . . ?
C155 C156 C157 C158 1.1(4) . . . . ?
C156 C157 C158 C153 2.5(4) . . . . ?
C156 C157 C158 C159 -174.3(3) . . . . ?
C157 C158 C159 C160 -54.5(4) . . . . ?
C157 C158 C159 C161 73.2(4) . . . . ?
C158 C153 C154 C155 2.8(3) . . . . ?
C158 C153 C154 C162 -178.8(2) . . . . ?
C162 C154 C155 C156 -177.5(2) . . . . ?
C165 N8 C144 C143 172.06(17) . . . . ?
C165 N8 C144 C145 -8.3(3) . . . . ?
C165 C166 C167 C168 0.1(3) . . . . ?
C165 C166 C174 C175 117.4(3) . . . . ?
C165 C166 C174 C176 -125.8(4) . . . . ?
C165 C166 C274 C275 119.4(11) . . . . ?
C165 C166 C274 C276 -100.5(10) . . . . ?
C165 C170 C171 C172 -144.0(5) . . . . ?
C165 C170 C171 C173 90.3(6) . . . . ?
C165 C170 C271 C272 -122.2(12) . . . . ?
C165 C170 C271 C273 116.0(12) . . . . ?
C166 C165 C170 C169 1.3(3) . . . . ?
C166 C165 C170 C171 -172.0(3) . . . . ?
C166 C165 C170 C271 173.9(7) . . . . ?
C166 C167 C168 C169 0.2(3) . . . . ?
C167 C166 C174 C175 -67.2(4) . . . . ?
C167 C166 C174 C176 49.6(5) . . . . ?
C167 C166 C274 C275 -52.2(13) . . . . ?
C167 C166 C274 C276 87.9(10) . . . . ?
C167 C168 C169 C170 0.2(4) . . . . ?
C168 C169 C170 C165 -1.0(3) . . . . ?
C168 C169 C170 C171 172.3(3) . . . . ?
C168 C169 C170 C271 -173.8(7) . . . . ?
C169 C170 C171 C172 42.8(6) . . . . ?
C169 C170 C171 C173 -82.9(5) . . . . ?
C169 C170 C271 C272 50.4(14) . . . . ?
C169 C170 C271 C273 -71.5(12) . . . . ?
C170 C165 C166 C167 -0.8(3) . . . . ?
C170 C165 C166 C174 174.5(3) . . . . ?
C170 C165 C166 C274 -173.2(4) . . . . ?
C174 C166 C167 C168 -175.5(3) . . . . ?
C230 C122 C123 C124 -173.2(5) . . . . ?
C274 C166 C167 C168 171.2(5) . . . . ?
