#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:21:23 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715076.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_7715076
loop_
_publ_author_name
'Riffle, Jared R.'
'Hemingway, Tyler M.'
'Smith, Mark D.'
'Peryshkov, Dmitry V.'
_publ_section_title
;
 Synthesis and cluster structure distortions of biscarborane dithiol,
 thioether, and disulfide.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4444
_journal_page_last               4450
_journal_paper_doi               10.1039/d3dt04289h
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H20 B20 S2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H92 B20 N2 S2'
_chemical_formula_weight         833.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-13 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.059(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.403(10)
_cell_length_b                   11.311(3)
_cell_length_c                   20.644(5)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.577
_cell_measurement_theta_min      2.308
_cell_volume                     9873(4)
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70274
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1497 before and 0.0575 after correction. 
The Ratio of minimum to maximum transmission is 0.9173. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 5581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         17370
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0964
_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)+(0.1779P)²+15.8968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                14050
_reflns_number_total             17370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04289h2.cif
_cod_data_source_block           th01085b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715071--7715076.cif.
;
_cod_database_code               7715076
_shelx_shelxl_version_number     2018/3
_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   0.984
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N4A, N4B}
3. Restrained distances
 C48-C50B = C48-C50A = C47-C49A = C47-C49B
 2.5 with sigma of 0.015
 C41B-C40 \\sim C41A-C40 \\sim C33-C32 \\sim C29-C28 \\sim C36-C37A \\sim
C36-C37B \\sim C56A-C57A ~
 C56B-C57B \\sim C48-C49A \\sim C48-C49B
 with sigma of 0.01
 C42B-C41B \\sim C42A-C41A \\sim C34-C33 \\sim C30-C29 \\sim C37A-C38A \\sim
C37B-C38B \\sim C57A-C58A
 \\sim C57B-C58B \\sim C49A-C50A \\sim C49B-C50B
 with sigma of 0.01
 C56B-C55 \\sim C56A-C55 \\sim C44-C43 \\sim C52-C51 \\sim C47-C48
 with sigma of 0.01
 N3-C44 \\sim N3-C48 \\sim N3-C52 \\sim N3-C56A \\sim N3-C56B
 with sigma of 0.01
4. Rigid bond restraints
 C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uiso(N4A) = Uiso(N4B)
Uiso(C68A) = Uiso(C68B)
Uanis(C41A) = Uanis(C41B)
Uanis(C37A) = Uanis(C37B)
Uanis(C56A) = Uanis(C56B)
Uiso(C57A) = Uiso(C57B)
Uiso(C49A) = Uiso(C49B)
Uiso(C50A) = Uiso(C50B)
Uiso(C74B) = Uiso(C74A)
Uiso(C70B) = Uiso(C69A)
Uiso(C72B) = Uiso(C72A)
Uiso(C71A) = Uiso(C71B)
6. Same fragment restrains
{N1, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25,
C26} sigma for 1-2: 0.02, 1-3: 0.04
as
{N4A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, C69A, C70A,
C71A, C72A, C73A, C74A}
{N1, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25,
C26} sigma for 1-2: 0.02, 1-3: 0.04
as
{N4B, C59B, C60B, C61B, C62B, C63B, C64B, C65B, C66B, C67B, C68B, C69B, C70B,
C71B, C72B, C73B, C74B}
7. Others
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38D)=
 Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=FVAR(2)
 Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=Sof(C57B)=Sof(H57C)=
 Sof(H57D)=Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(3)
 Sof(H55A)=Sof(H55B)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(C57A)=Sof(H57A)=
 Sof(H57B)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3)
 Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=1-FVAR(4)
 Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=FVAR(4)
 Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=
 Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(5)
 Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=
 Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(5)
 Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(C65B)=
 Sof(H65C)=Sof(H65D)=Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(6)
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(C65A)=
 Sof(H65A)=Sof(H65B)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(6)
 Sof(C67B)=Sof(H67C)=Sof(H67D)=Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(C69B)=
 Sof(H69C)=Sof(H69D)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(7)
 Sof(C67A)=Sof(H67A)=Sof(H67B)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(C69A)=
 Sof(H69A)=Sof(H69B)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(7)
 Sof(C71B)=Sof(H71C)=Sof(H71D)=Sof(C72B)=Sof(H72C)=Sof(H72D)=Sof(C73B)=
 Sof(H73C)=Sof(H73D)=Sof(C74B)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(8)
 Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(C73A)=
 Sof(H73A)=Sof(H73B)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(8)
 Fixed Sof: N4A(0.5) N4B(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,
 H35B), C36(H36A,H36B), C36(H36C,H36D), C37A(H37A,H37B), C37B(H37C,H37D),
 C39(H39A,H39B), C40(H40A,H40B), C40(H40C,H40D), C41A(H41A,H41B), C41B(H41C,
 H41D), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B),
 C48(H48A,H48B), C48(H48C,H48D), C49A(H49A,H49B), C49B(H49C,H49D), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C55(H55C,H55D),
 C56A(H56A,H56B), C57A(H57A,H57B), C56B(H56C,H56D), C57B(H57C,H57D), C59A(H59A,
 H59B), C60A(H60A,H60B), C61A(H61A,H61B), C63A(H63A,H63B), C64A(H64A,H64B),
 C65A(H65A,H65B), C67A(H67A,H67B), C68A(H68A,H68B), C69A(H69A,H69B), C71A(H71A,
 H71B), C72A(H72A,H72B), C73A(H73A,H73B), C59B(H59C,H59D), C60B(H60C,H60D),
 C61B(H61C,H61D), C63B(H63C,H63D), C64B(H64C,H64D), C65B(H65C,H65D), C67B(H67C,
 H67D), C68B(H68C,H68D), C69B(H69C,H69D), C71B(H71C,H71D), C72B(H72C,H72D),
 C73B(H73C,H73D)
8.b Idealised Me refined with riding coordinates:
 C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F), C58A(H58A,H58B,H58C), C58B(H58D,
 H58E,H58F), C62A(H62A,H62B,H62C), C66A(H66A,H66B,H66C), C70A(H70A,H70B,H70C),
 C74A(H74A,H74B,H74C), C62B(H62D,H62E,H62F), C66B(H66D,H66E,H66F), C70B(H70D,
 H70E,H70F), C74B(H74D,H74E,H74F)
8.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C38A(H38A,H38B,H38C),
 C38B(H38D,H38E,H38F), C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F), C46(H46A,
 H46B,H46C), C54(H54A,H54B,H54C)
8.d Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15), B16(H16), B17(H17),
  B18(H18), B19(H19), B20(H20), B21(H21), B22(H22), B23(H23), B24(H24),
 B25(H25), B26(H26), B27(H27), B28(H28), B29(H29), B30(H30), B31(H31), B32(H32),
  B33(H33), B34(H34), B35(H35), B36(H36), B37(H37), B38(H38), B39(H39), B40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
S1 S 0.35467(5) 0.50316(16) 0.48002(9) 0.0379(4) Uani 1 1 d . . . . .
S2 S 0.38943(5) 1.07308(16) 0.44410(9) 0.0415(4) Uani 1 1 d . . . . .
C1 C 0.34137(16) 0.6311(6) 0.5021(3) 0.0330(15) Uani 1 1 d . . . . .
C2 C 0.35975(14) 0.7880(5) 0.4815(3) 0.0222(12) Uani 1 1 d . . . . .
C3 C 0.38529(14) 0.7865(6) 0.4461(3) 0.0248(13) Uani 1 1 d . . . . .
C4 C 0.40339(18) 0.9467(7) 0.4248(3) 0.0373(16) Uani 1 1 d . . . . .
B1 B 0.32440(17) 0.7360(7) 0.4415(4) 0.0302(16) Uani 1 1 d . . . . .
H1 H 0.321337 0.710618 0.388009 0.036 Uiso 1 1 calc R . . . .
B2 B 0.30433(19) 0.6654(8) 0.4952(4) 0.0369(18) Uani 1 1 d . . . . .
H2 H 0.285491 0.597865 0.476971 0.044 Uiso 1 1 calc R . . . .
B3 B 0.3318(2) 0.6587(8) 0.5724(4) 0.0369(18) Uani 1 1 d . . . . .
H3 H 0.332629 0.586502 0.609916 0.044 Uiso 1 1 calc R . . . .
B4 B 0.36571(17) 0.7256(7) 0.5573(3) 0.0274(15) Uani 1 1 d . . . . .
H4 H 0.390081 0.692910 0.580240 0.033 Uiso 1 1 calc R . . . .
B5 B 0.33076(17) 0.8860(7) 0.4674(4) 0.0302(16) Uani 1 1 d . . . . .
H5 H 0.329632 0.961627 0.431915 0.036 Uiso 1 1 calc R . . . .
B6 B 0.29649(19) 0.8125(7) 0.4763(4) 0.0349(17) Uani 1 1 d . . . . .
H6 H 0.272774 0.839770 0.446017 0.042 Uiso 1 1 calc R . . . .
B7 B 0.3022(2) 0.7659(7) 0.5593(4) 0.0372(18) Uani 1 1 d . . . . .
H7 H 0.282573 0.763083 0.586346 0.045 Uiso 1 1 calc R . . . .
B8 B 0.34077(18) 0.8030(7) 0.5986(4) 0.0302(16) Uani 1 1 d . . . . .
H8 H 0.347804 0.824157 0.652987 0.036 Uiso 1 1 calc R . . . .
B9 B 0.35794(17) 0.8786(7) 0.5435(3) 0.0275(15) Uani 1 1 d . . . . .
H9 H 0.375960 0.949194 0.561201 0.033 Uiso 1 1 calc R . . . .
B10 B 0.31799(19) 0.8993(7) 0.5418(4) 0.0323(16) Uani 1 1 d . . . . .
H10 H 0.308675 0.984739 0.557070 0.039 Uiso 1 1 calc R . . . .
B11 B 0.3791(2) 0.8469(7) 0.3700(4) 0.0340(17) Uani 1 1 d . . . . .
H11 H 0.354481 0.877306 0.346718 0.041 Uiso 1 1 calc R . . . .
B12 B 0.4131(2) 0.9163(8) 0.3541(4) 0.0411(19) Uani 1 1 d . . . . .
H12 H 0.412125 0.987257 0.315838 0.049 Uiso 1 1 calc R . . . .
B13 B 0.4404(2) 0.9134(8) 0.4302(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.458887 0.982830 0.446420 0.050 Uiso 1 1 calc R . . . .
B14 B 0.42037(18) 0.8427(7) 0.4855(4) 0.0305(16) Uani 1 1 d . . . . .
H14 H 0.423150 0.870343 0.538633 0.037 Uiso 1 1 calc R . . . .
B15 B 0.38706(18) 0.6972(7) 0.3850(4) 0.0312(16) Uani 1 1 d . . . . .
H15 H 0.369030 0.626541 0.367363 0.037 Uiso 1 1 calc R . . . .
B16 B 0.4044(2) 0.7723(8) 0.3296(4) 0.0382(19) Uani 1 1 d . . . . .
H16 H 0.397658 0.751259 0.275251 0.046 Uiso 1 1 calc R . . . .
B17 B 0.4430(2) 0.8084(9) 0.3697(4) 0.0416(19) Uani 1 1 d . . . . .
H17 H 0.462959 0.808867 0.343443 0.050 Uiso 1 1 calc R . . . .
B18 B 0.44879(19) 0.7652(8) 0.4523(5) 0.0408(19) Uani 1 1 d . . . . .
H18 H 0.472540 0.739609 0.483102 0.049 Uiso 1 1 calc R . . . .
B19 B 0.41492(17) 0.6927(7) 0.4619(4) 0.0307(16) Uani 1 1 d . . . . .
H19 H 0.416564 0.618832 0.498681 0.037 Uiso 1 1 calc R . . . .
B20 B 0.4276(2) 0.6751(8) 0.3881(4) 0.0375(18) Uani 1 1 d . . . . .
H20 H 0.436914 0.588719 0.374192 0.045 Uiso 1 1 calc R . . . .
S3 S 0.61218(6) 0.8281(3) 0.03177(12) 0.0627(6) Uani 1 1 d . . . . .
S4 S 0.62776(7) 0.6614(3) 0.35187(13) 0.0730(8) Uani 1 1 d . . . . .
C5 C 0.5939(2) 0.7357(10) 0.0719(5) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.60670(15) 0.7141(7) 0.1709(4) 0.0376(16) Uani 1 1 d . . . . .
C7 C 0.63321(16) 0.7807(7) 0.2112(4) 0.0384(16) Uani 1 1 d . . . . .
C8 C 0.6465(3) 0.7524(11) 0.3121(5) 0.074(3) Uani 1 1 d . . . . .
B21 B 0.5742(2) 0.7867(11) 0.1325(6) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.573365 0.884797 0.139370 0.070 Uiso 1 1 calc R . . . .
B22 B 0.5557(3) 0.7154(18) 0.0611(8) 0.092(5) Uani 1 1 d . . . . .
H22 H 0.539576 0.763126 0.019293 0.110 Uiso 1 1 calc R . . . .
B23 B 0.5811(4) 0.6044(17) 0.0481(7) 0.100(6) Uani 1 1 d . . . . .
H23 H 0.584287 0.570910 -0.001062 0.121 Uiso 1 1 calc R . . . .
B24 B 0.6126(2) 0.6140(10) 0.1173(5) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.637652 0.594181 0.115249 0.064 Uiso 1 1 calc R . . . .
B25 B 0.5743(2) 0.6899(12) 0.1988(6) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.571558 0.719965 0.248825 0.073 Uiso 1 1 calc R . . . .
B26 B 0.5434(3) 0.6896(16) 0.1315(8) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.519554 0.720627 0.136769 0.101 Uiso 1 1 calc R . . . .
B27 B 0.5475(4) 0.579(2) 0.0806(8) 0.110(7) Uani 1 1 d . . . . .
H27 H 0.526442 0.530806 0.050950 0.131 Uiso 1 1 calc R . . . .
B28 B 0.5816(4) 0.5103(14) 0.1117(8) 0.089(5) Uani 1 1 d . . . . .
H28 H 0.584347 0.413706 0.102592 0.107 Uiso 1 1 calc R . . . .
B29 B 0.5992(3) 0.5782(10) 0.1880(6) 0.056(2) Uani 1 1 d . . . . .
H29 H 0.614206 0.528064 0.230418 0.067 Uiso 1 1 calc R . . . .
B30 B 0.5585(3) 0.5585(16) 0.1653(8) 0.087(5) Uani 1 1 d . . . . .
H30 H 0.545877 0.497086 0.193119 0.104 Uiso 1 1 calc R . . . .
B31 B 0.6281(3) 0.8759(11) 0.2684(6) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.603288 0.896246 0.271978 0.080 Uiso 1 1 calc R . . . .
B32 B 0.6604(4) 0.8780(17) 0.3355(7) 0.095(5) Uani 1 1 d . . . . .
H32 H 0.657690 0.910235 0.385225 0.114 Uiso 1 1 calc R . . . .
B33 B 0.6852(4) 0.7627(19) 0.3252(7) 0.101(6) Uani 1 1 d . . . . .
H33 H 0.700638 0.708986 0.365304 0.121 Uiso 1 1 calc R . . . .
B34 B 0.6645(2) 0.7025(15) 0.2502(6) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.663685 0.604783 0.241350 0.084 Uiso 1 1 calc R . . . .
B35 B 0.6412(3) 0.9179(11) 0.1958(6) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.626599 0.971388 0.154376 0.083 Uiso 1 1 calc R . . . .
B36 B 0.6604(5) 0.9763(15) 0.2743(8) 0.108(7) Uani 1 1 d . . . . .
H36 H 0.658377 1.072830 0.284684 0.129 Uiso 1 1 calc R . . . .
B37 B 0.6940(5) 0.905(2) 0.3065(8) 0.132(9) Uani 1 1 d . . . . .
H37 H 0.715210 0.949686 0.337836 0.158 Uiso 1 1 calc R . . . .
B38 B 0.6972(3) 0.8013(19) 0.2528(7) 0.105(7) Uani 1 1 d . . . . .
H38 H 0.721005 0.772548 0.246419 0.126 Uiso 1 1 calc R . . . .
B39 B 0.6662(2) 0.8039(14) 0.1851(6) 0.072(4) Uani 1 1 d . . . . .
H39 H 0.669337 0.775285 0.135066 0.087 Uiso 1 1 calc R . . . .
B40 B 0.6824(4) 0.930(2) 0.2216(8) 0.113(7) Uani 1 1 d . . . . .
H40 H 0.695408 0.992756 0.194980 0.136 Uiso 1 1 calc R . . . .
N1 N 0.42904(14) 0.3003(6) 0.5951(3) 0.0475(17) Uani 1 1 d D . . . .
C11 C 0.39489(18) 0.2774(8) 0.5683(4) 0.049(2) Uani 1 1 d D . . . .
H11A H 0.392116 0.193557 0.554443 0.059 Uiso 1 1 calc R . . . .
H11B H 0.387537 0.326681 0.528093 0.059 Uiso 1 1 calc R . . . .
C12 C 0.37463(19) 0.3024(8) 0.6161(4) 0.0497(19) Uani 1 1 d D . . . .
H12A H 0.384515 0.267953 0.659916 0.060 Uiso 1 1 calc R . . . .
H12B H 0.373046 0.388963 0.621684 0.060 Uiso 1 1 calc R . . . .
C13 C 0.3427(2) 0.2525(10) 0.5924(5) 0.064(3) Uani 1 1 d D . . . .
H13A H 0.334496 0.276534 0.545565 0.077 Uiso 1 1 calc R . . . .
H13B H 0.344233 0.165128 0.593397 0.077 Uiso 1 1 calc R . . . .
C14 C 0.3199(2) 0.2886(11) 0.6311(6) 0.072(3) Uani 1 1 d D . . . .
H14A H 0.327545 0.263840 0.677459 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.299426 0.251538 0.612646 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.317588 0.374824 0.629189 0.108 Uiso 1 1 calc GR . . . .
C15 C 0.4314(2) 0.4308(7) 0.6114(5) 0.051(2) Uani 1 1 d D . . . .
H15A H 0.417107 0.473782 0.574820 0.061 Uiso 1 1 calc R . . . .
H15B H 0.423396 0.443447 0.652142 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4626(2) 0.4838(9) 0.6216(6) 0.066(3) Uani 1 1 d D . . . .
H16A H 0.469960 0.480197 0.579712 0.079 Uiso 1 1 calc R . . . .
H16B H 0.477596 0.438256 0.655790 0.079 Uiso 1 1 calc R . . . .
C17 C 0.4621(2) 0.6115(9) 0.6438(6) 0.069(3) Uani 1 1 d D . . . .
H17A H 0.446185 0.654982 0.610340 0.083 Uiso 1 1 calc R . . . .
H17B H 0.455061 0.613556 0.686239 0.083 Uiso 1 1 calc R . . . .
C18 C 0.4911(3) 0.6709(12) 0.6528(9) 0.094(4) Uani 1 1 d D . . . .
H18A H 0.507547 0.624425 0.682280 0.142 Uiso 1 1 calc GR . . . .
H18B H 0.489337 0.748448 0.672841 0.142 Uiso 1 1 calc GR . . . .
H18C H 0.496587 0.681214 0.609712 0.142 Uiso 1 1 calc GR . . . .
C19 C 0.4459(2) 0.2782(8) 0.5394(4) 0.057(2) Uani 1 1 d D . . . .
H19A H 0.468681 0.292866 0.557304 0.068 Uiso 1 1 calc R . . . .
H19B H 0.443488 0.193261 0.527806 0.068 Uiso 1 1 calc R . . . .
C20 C 0.4361(2) 0.3464(8) 0.4772(5) 0.062(2) Uani 1 1 d D . . . .
H20A H 0.416081 0.313409 0.450622 0.074 Uiso 1 1 calc R . . . .
H20B H 0.432114 0.429424 0.488100 0.074 Uiso 1 1 calc R . . . .
C21 C 0.4599(3) 0.3441(12) 0.4377(6) 0.087(4) Uani 1 1 d D . . . .
H21A H 0.451369 0.389646 0.396552 0.104 Uiso 1 1 calc R . . . .
H21B H 0.478535 0.387814 0.462763 0.104 Uiso 1 1 calc R . . . .
C22 C 0.4707(3) 0.2350(13) 0.4185(7) 0.092(4) Uani 1 1 d D . . . .
H22A H 0.480909 0.190285 0.458230 0.138 Uiso 1 1 calc GR . . . .
H22B H 0.485994 0.249121 0.390918 0.138 Uiso 1 1 calc GR . . . .
H22C H 0.452772 0.189691 0.393010 0.138 Uiso 1 1 calc GR . . . .
C23 C 0.4423(2) 0.2291(8) 0.6530(4) 0.055(2) Uani 1 1 d D . . . .
H23A H 0.435796 0.263557 0.691928 0.066 Uiso 1 1 calc R . . . .
H23B H 0.465677 0.234173 0.661644 0.066 Uiso 1 1 calc R . . . .
C24 C 0.4330(2) 0.1009(8) 0.6477(5) 0.074(3) Uani 1 1 d D . . . .
H24A H 0.409858 0.094733 0.643303 0.088 Uiso 1 1 calc R . . . .
H24B H 0.437945 0.067292 0.606954 0.088 Uiso 1 1 calc R . . . .
C25 C 0.4493(3) 0.0304(9) 0.7057(5) 0.068(3) Uani 1 1 d D . . . .
H25A H 0.472141 0.026901 0.706610 0.082 Uiso 1 1 calc R . . . .
H25B H 0.446692 0.069535 0.747029 0.082 Uiso 1 1 calc R . . . .
C26 C 0.4364(3) -0.0909(10) 0.7031(6) 0.091(4) Uani 1 1 d D . . . .
H26A H 0.413502 -0.087532 0.698765 0.136 Uiso 1 1 calc GR . . . .
H26B H 0.446273 -0.132992 0.744069 0.136 Uiso 1 1 calc GR . . . .
H26C H 0.441049 -0.132730 0.664807 0.136 Uiso 1 1 calc GR . . . .
N2 N 0.31211(14) 0.7141(6) 0.8136(3) 0.0382(14) Uani 1 1 d . . . . .
C27 C 0.30758(19) 0.8117(8) 0.7632(4) 0.0474(19) Uani 1 1 d . . . . .
H27A H 0.307799 0.777002 0.719288 0.057 Uiso 1 1 calc R . . . .
H27B H 0.286414 0.846978 0.760052 0.057 Uiso 1 1 calc R . . . .
C28 C 0.3313(2) 0.9066(7) 0.7770(4) 0.0462(18) Uani 1 1 d D . . . .
H28A H 0.351674 0.877519 0.769490 0.055 Uiso 1 1 calc R . . . .
H28B H 0.334532 0.931640 0.824029 0.055 Uiso 1 1 calc R . . . .
C29 C 0.3198(2) 1.0106(7) 0.7315(4) 0.051(2) Uani 1 1 d D . . . .
H29A H 0.337833 1.064439 0.731705 0.061 Uiso 1 1 calc R . . . .
H29B H 0.312073 0.981357 0.685511 0.061 Uiso 1 1 calc R . . . .
C30 C 0.2944(2) 1.0769(11) 0.7516(6) 0.074(3) Uani 1 1 d D . . . .
H30A H 0.276559 1.023988 0.751645 0.111 Uiso 1 1 calc GR . . . .
H30B H 0.287493 1.141722 0.720145 0.111 Uiso 1 1 calc GR . . . .
H30C H 0.302273 1.109293 0.796287 0.111 Uiso 1 1 calc GR . . . .
C31 C 0.3074(2) 0.7551(8) 0.8784(4) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.309532 0.686273 0.908760 0.058 Uiso 1 1 calc R . . . .
H31B H 0.324629 0.811134 0.897417 0.058 Uiso 1 1 calc R . . . .
C32 C 0.2769(2) 0.8131(9) 0.8771(4) 0.057(2) Uani 1 1 d D . . . .
H32A H 0.259655 0.765299 0.849860 0.068 Uiso 1 1 calc R . . . .
H32B H 0.276662 0.891747 0.855932 0.068 Uiso 1 1 calc R . . . .
C33 C 0.2712(3) 0.8276(9) 0.9466(5) 0.078(3) Uani 1 1 d D . . . .
H33A H 0.290793 0.855485 0.977399 0.094 Uiso 1 1 calc R . . . .
H33B H 0.254398 0.886895 0.946142 0.094 Uiso 1 1 calc R . . . .
C34 C 0.2618(3) 0.7141(11) 0.9688(6) 0.086(4) Uani 1 1 d D . . . .
H34A H 0.248433 0.672444 0.931042 0.129 Uiso 1 1 calc GR . . . .
H34B H 0.249891 0.726658 1.003277 0.129 Uiso 1 1 calc GR . . . .
H34C H 0.280652 0.666671 0.986908 0.129 Uiso 1 1 calc GR . . . .
C35 C 0.28888(19) 0.6201(8) 0.7847(4) 0.051(2) Uani 1 1 d . . . . .
H35A H 0.267523 0.655819 0.772844 0.061 Uiso 1 1 calc R . . . .
H35B H 0.294002 0.591157 0.743134 0.061 Uiso 1 1 calc R . . . .
C36 C 0.2879(2) 0.5185(9) 0.8284(5) 0.066(3) Uani 1 1 d D . . . .
H36A H 0.281538 0.546217 0.868944 0.079 Uiso 0.73(3) 1 calc R . P A 1
H36B H 0.309464 0.484766 0.842271 0.079 Uiso 0.73(3) 1 calc R . P A 1
H36C H 0.276747 0.536826 0.864023 0.079 Uiso 0.27(3) 1 calc R . P A 2
H36D H 0.309294 0.487239 0.848156 0.079 Uiso 0.27(3) 1 calc R . P A 2
C37A C 0.2653(6) 0.422(2) 0.7959(11) 0.072(6) Uani 0.73(3) 1 d D . P A 1
H37A H 0.263995 0.359068 0.828605 0.087 Uiso 0.73(3) 1 calc R . P A 1
H37B H 0.243859 0.454927 0.779050 0.087 Uiso 0.73(3) 1 calc R . P A 1
C38A C 0.2774(8) 0.3736(18) 0.7413(12) 0.139(12) Uani 0.73(3) 1 d D . P A 1
H38A H 0.285469 0.437951 0.717984 0.208 Uiso 0.73(3) 1 calc GR . P A 1
H38B H 0.260381 0.332293 0.710299 0.208 Uiso 0.73(3) 1 calc GR . P A 1
H38C H 0.294578 0.317881 0.758823 0.208 Uiso 0.73(3) 1 calc GR . P A 1
C37B C 0.269(2) 0.436(6) 0.7759(17) 0.072(6) Uani 0.27(3) 1 d D . P A 2
H37C H 0.252129 0.481582 0.745871 0.087 Uiso 0.27(3) 1 calc R . P A 2
H37D H 0.283047 0.402641 0.748957 0.087 Uiso 0.27(3) 1 calc R . P A 2
C38B C 0.2546(9) 0.340(3) 0.8056(18) 0.056(11) Uani 0.27(3) 1 d D . P A 2
H38D H 0.270341 0.306015 0.842731 0.084 Uiso 0.27(3) 1 calc GR . P A 2
H38E H 0.247297 0.278509 0.772160 0.084 Uiso 0.27(3) 1 calc GR . P A 2
H38F H 0.236670 0.370081 0.822052 0.084 Uiso 0.27(3) 1 calc GR . P A 2
C39 C 0.34534(17) 0.6688(8) 0.8271(4) 0.049(2) Uani 1 1 d . . . . .
H39A H 0.359775 0.735414 0.843686 0.059 Uiso 1 1 calc R . . . .
H39B H 0.347939 0.609613 0.863205 0.059 Uiso 1 1 calc R . . . .
C40 C 0.3553(2) 0.6159(9) 0.7719(5) 0.062(3) Uani 1 1 d D . . . .
H40A H 0.349040 0.664799 0.731225 0.075 Uiso 0.601(15) 1 calc R . P B 1
H40B H 0.346497 0.535304 0.762590 0.075 Uiso 0.601(15) 1 calc R . P B 1
H40C H 0.349941 0.674198 0.735257 0.075 Uiso 0.399(15) 1 calc R . P B 2
H40D H 0.340920 0.547866 0.758209 0.075 Uiso 0.399(15) 1 calc R . P B 2
C41A C 0.3911(2) 0.6134(14) 0.7977(6) 0.046(3) Uani 0.601(15) 1 d D . P B 1
H41A H 0.399673 0.694817 0.803928 0.056 Uiso 0.601(15) 1 calc R . P B 1
H41B H 0.396834 0.571281 0.840752 0.056 Uiso 0.601(15) 1 calc R . P B 1
C42A C 0.4038(4) 0.5514(16) 0.7474(7) 0.062(5) Uani 0.601(15) 1 d D . P B 1
H42A H 0.393270 0.474543 0.738082 0.093 Uiso 0.601(15) 1 calc GR . P B 1
H42B H 0.426551 0.539518 0.763697 0.093 Uiso 0.601(15) 1 calc GR . P B 1
H42C H 0.399907 0.598549 0.706478 0.093 Uiso 0.601(15) 1 calc GR . P B 1
C41B C 0.3882(3) 0.5711(17) 0.7708(12) 0.046(3) Uani 0.399(15) 1 d D . P B 2
H41C H 0.397525 0.527723 0.812266 0.056 Uiso 0.399(15) 1 calc R . P B 2
H41D H 0.387500 0.517955 0.732419 0.056 Uiso 0.399(15) 1 calc R . P B 2
C42B C 0.4062(5) 0.6767(18) 0.7652(12) 0.058(7) Uani 0.399(15) 1 d D . P B 2
H42D H 0.402010 0.701793 0.718545 0.087 Uiso 0.399(15) 1 calc GR . P B 2
H42E H 0.428843 0.660036 0.780949 0.087 Uiso 0.399(15) 1 calc GR . P B 2
H42F H 0.400061 0.739898 0.792170 0.087 Uiso 0.399(15) 1 calc GR . P B 2
N3 N 0.68181(15) 0.3100(6) 0.4335(3) 0.0549(18) Uani 1 1 d D . . . .
C43 C 0.6824(2) 0.1902(10) 0.4617(5) 0.064(2) Uani 1 1 d D . . . .
H43A H 0.666565 0.186135 0.489320 0.077 Uiso 1 1 calc R . . . .
H43B H 0.675968 0.133232 0.424699 0.077 Uiso 1 1 calc R . . . .
C44 C 0.7127(2) 0.1536(13) 0.5018(8) 0.102(5) Uani 1 1 d D . . . .
H44A H 0.719536 0.209277 0.539273 0.122 Uiso 1 1 calc R . . . .
H44B H 0.728795 0.154604 0.474539 0.122 Uiso 1 1 calc R . . . .
C45 C 0.7100(3) 0.0273(14) 0.5289(8) 0.098(5) Uani 1 1 d . . . . .
H45A H 0.690809 0.021676 0.547103 0.117 Uiso 1 1 calc R . . . .
H45B H 0.708046 -0.030749 0.492351 0.117 Uiso 1 1 calc R . . . .
C46 C 0.7373(4) 0.0007(17) 0.5799(9) 0.123(6) Uani 1 1 d . . . . .
H46A H 0.751906 -0.047809 0.561348 0.185 Uiso 1 1 calc GR . . . .
H46B H 0.730875 -0.042765 0.615751 0.185 Uiso 1 1 calc GR . . . .
H46C H 0.747780 0.074397 0.597525 0.185 Uiso 1 1 calc GR . . . .
C47 C 0.6483(2) 0.3503(12) 0.4071(5) 0.081(3) Uani 1 1 d D . . . .
H47A H 0.636797 0.343541 0.443238 0.097 Uiso 1 1 calc R . . . .
H47B H 0.648668 0.435037 0.395243 0.097 Uiso 1 1 calc R . . . .
C48 C 0.6312(2) 0.2873(11) 0.3507(6) 0.099(5) Uani 1 1 d D . . . .
H48A H 0.628731 0.205602 0.366122 0.119 Uiso 0.45(3) 1 calc R . P C 1
H48B H 0.645268 0.282091 0.319270 0.119 Uiso 0.45(3) 1 calc R . P C 1
H48C H 0.632040 0.201175 0.359646 0.119 Uiso 0.55(3) 1 calc R . P C 2
H48D H 0.640140 0.302737 0.311536 0.119 Uiso 0.55(3) 1 calc R . P C 2
C49A C 0.5992(5) 0.323(2) 0.3101(14) 0.085(5) Uiso 0.45(3) 1 d D . P C 1
H49A H 0.583450 0.313138 0.337733 0.102 Uiso 0.45(3) 1 calc R . P C 1
H49B H 0.599869 0.408427 0.299440 0.102 Uiso 0.45(3) 1 calc R . P C 1
C50A C 0.5883(8) 0.258(3) 0.2483(14) 0.110(7) Uiso 0.45(3) 1 d D . P C 1
H50A H 0.602868 0.271863 0.219122 0.166 Uiso 0.45(3) 1 calc R . P C 1
H50B H 0.567087 0.285636 0.226259 0.166 Uiso 0.45(3) 1 calc R . P C 1
H50C H 0.587569 0.173675 0.258043 0.166 Uiso 0.45(3) 1 calc R . P C 1
C49B C 0.5967(3) 0.332(2) 0.3382(13) 0.085(5) Uiso 0.55(3) 1 d D . P C 2
H49C H 0.587248 0.308928 0.375739 0.102 Uiso 0.55(3) 1 calc R . P C 2
H49D H 0.596395 0.419636 0.335326 0.102 Uiso 0.55(3) 1 calc R . P C 2
C50B C 0.5781(6) 0.282(3) 0.2765(14) 0.110(7) Uiso 0.55(3) 1 d D . P C 2
H50D H 0.587148 0.307394 0.239245 0.166 Uiso 0.55(3) 1 calc R . P C 2
H50E H 0.556218 0.310424 0.269204 0.166 Uiso 0.55(3) 1 calc R . P C 2
H50F H 0.578455 0.195936 0.279418 0.166 Uiso 0.55(3) 1 calc R . P C 2
C51 C 0.6995(2) 0.3113(10) 0.3811(6) 0.069(3) Uani 1 1 d D . . . .
H51A H 0.721510 0.288101 0.401487 0.083 Uiso 1 1 calc R . . . .
H51B H 0.690496 0.248758 0.348738 0.083 Uiso 1 1 calc R . . . .
C52 C 0.7006(3) 0.4183(12) 0.3443(7) 0.097(4) Uani 1 1 d D . . . .
H52A H 0.714135 0.476660 0.373396 0.116 Uiso 1 1 calc R . . . .
H52B H 0.679089 0.451860 0.330708 0.116 Uiso 1 1 calc R . . . .
C53 C 0.7137(4) 0.3971(18) 0.2827(9) 0.122(5) Uani 1 1 d . U . . .
H53A H 0.718695 0.474935 0.265590 0.146 Uiso 1 1 calc R . . . .
H53B H 0.733940 0.353498 0.296537 0.146 Uiso 1 1 calc R . . . .
C54 C 0.6936(8) 0.332(2) 0.2276(9) 0.184(12) Uani 1 1 d . U . . .
H54A H 0.685350 0.260919 0.244883 0.276 Uiso 1 1 calc GR . . . .
H54B H 0.705972 0.309581 0.195393 0.276 Uiso 1 1 calc GR . . . .
H54C H 0.675878 0.382536 0.205850 0.276 Uiso 1 1 calc GR . . . .
C55 C 0.6995(3) 0.4015(12) 0.4819(7) 0.091(4) Uani 1 1 d D . . . .
H55A H 0.720640 0.370329 0.503184 0.110 Uiso 0.40(2) 1 calc R . P D 1
H55B H 0.702467 0.473901 0.457038 0.110 Uiso 0.40(2) 1 calc R . P D 1
H55C H 0.722326 0.382729 0.491563 0.110 Uiso 0.60(2) 1 calc R . P D 2
H55D H 0.696587 0.480031 0.460136 0.110 Uiso 0.60(2) 1 calc R . P D 2
C56A C 0.6827(11) 0.432(6) 0.533(2) 0.130(13) Uani 0.40(2) 1 d D . P D 1
H56A H 0.675473 0.358012 0.550731 0.156 Uiso 0.40(2) 1 calc R . P D 1
H56B H 0.663802 0.478972 0.512771 0.156 Uiso 0.40(2) 1 calc R . P D 1
C57A C 0.7033(7) 0.501(3) 0.5891(16) 0.088(5) Uiso 0.40(2) 1 d D . P D 1
H57A H 0.709638 0.576509 0.571803 0.106 Uiso 0.40(2) 1 calc R . P D 1
H57B H 0.691131 0.519122 0.623020 0.106 Uiso 0.40(2) 1 calc R . P D 1
C58A C 0.7314(9) 0.434(3) 0.620(2) 0.098(12) Uiso 0.40(2) 1 d D . P D 1
H58A H 0.725355 0.364668 0.642518 0.147 Uiso 0.40(2) 1 calc R . P D 1
H58B H 0.745779 0.483779 0.651676 0.147 Uiso 0.40(2) 1 calc R . P D 1
H58C H 0.742151 0.407459 0.585101 0.147 Uiso 0.40(2) 1 calc R . P D 1
C56B C 0.6896(6) 0.409(3) 0.5435(11) 0.130(13) Uani 0.60(2) 1 d D . P D 2
H56C H 0.683466 0.328861 0.556024 0.156 Uiso 0.60(2) 1 calc R . P D 2
H56D H 0.670785 0.460477 0.537881 0.156 Uiso 0.60(2) 1 calc R . P D 2
C57B C 0.7160(6) 0.457(2) 0.5991(11) 0.088(5) Uiso 0.60(2) 1 d D . P D 2
H57C H 0.706816 0.475285 0.637741 0.106 Uiso 0.60(2) 1 calc R . P D 2
H57D H 0.731787 0.393669 0.612994 0.106 Uiso 0.60(2) 1 calc R . P D 2
C58B C 0.7330(6) 0.563(2) 0.5850(14) 0.106(8) Uiso 0.60(2) 1 d D . P D 2
H58D H 0.753036 0.539329 0.574616 0.159 Uiso 0.60(2) 1 calc R . P D 2
H58E H 0.737171 0.614767 0.624047 0.159 Uiso 0.60(2) 1 calc R . P D 2
H58F H 0.720022 0.605018 0.546998 0.159 Uiso 0.60(2) 1 calc R . P D 2
N4A N 0.56256(18) 0.8204(7) 0.4644(4) 0.0578(19) Uiso 0.5 1 d D . P E 1
C59A C 0.5478(5) 0.809(2) 0.5224(9) 0.078(7) Uiso 0.53(3) 1 d D . P E 1
H59A H 0.524688 0.820548 0.506827 0.093 Uiso 0.53(3) 1 calc R . P E 1
H59B H 0.551150 0.726808 0.539535 0.093 Uiso 0.53(3) 1 calc R . P E 1
C60A C 0.5596(8) 0.891(3) 0.5775(15) 0.146(15) Uiso 0.53(3) 1 d D . P E 1
H60A H 0.557772 0.972330 0.559715 0.175 Uiso 0.53(3) 1 calc R . P E 1
H60B H 0.582358 0.874550 0.595425 0.175 Uiso 0.53(3) 1 calc R . P E 1
C61A C 0.5426(9) 0.884(4) 0.6347(16) 0.123(14) Uiso 0.53(3) 1 d D . P E 1
H61A H 0.535753 0.802943 0.641628 0.148 Uiso 0.53(3) 1 calc R . P E 1
H61B H 0.556044 0.914865 0.676640 0.148 Uiso 0.53(3) 1 calc R . P E 1
C62A C 0.5151(8) 0.964(3) 0.6087(18) 0.094(9) Uiso 0.53(3) 1 d D . P E 1
H62A H 0.522833 1.043116 0.601385 0.142 Uiso 0.53(3) 1 calc R . P E 1
H62B H 0.501789 0.968203 0.641057 0.142 Uiso 0.53(3) 1 calc R . P E 1
H62C H 0.502776 0.932370 0.566559 0.142 Uiso 0.53(3) 1 calc R . P E 1
C63A C 0.5460(5) 0.9092(17) 0.4154(9) 0.078(6) Uiso 0.59(2) 1 d D . P E 1
H63A H 0.523495 0.885555 0.400837 0.093 Uiso 0.59(2) 1 calc R . P E 1
H63B H 0.546533 0.986468 0.438145 0.093 Uiso 0.59(2) 1 calc R . P E 1
C64A C 0.5588(5) 0.925(2) 0.3561(10) 0.094(7) Uiso 0.59(2) 1 d D . P E 1
H64A H 0.565308 0.847052 0.341838 0.112 Uiso 0.59(2) 1 calc R . P E 1
H64B H 0.577945 0.975439 0.367594 0.112 Uiso 0.59(2) 1 calc R . P E 1
C65A C 0.5354(6) 0.981(2) 0.2994(11) 0.093(7) Uiso 0.59(2) 1 d D . P E 1
H65A H 0.546112 0.998030 0.262861 0.111 Uiso 0.59(2) 1 calc R . P E 1
H65B H 0.518208 0.923531 0.282414 0.111 Uiso 0.59(2) 1 calc R . P E 1
C66A C 0.5225(9) 1.085(3) 0.318(2) 0.142(13) Uiso 0.59(2) 1 d D . P E 1
H66A H 0.511351 1.067415 0.353203 0.213 Uiso 0.59(2) 1 calc R . P E 1
H66B H 0.507564 1.117740 0.279368 0.213 Uiso 0.59(2) 1 calc R . P E 1
H66C H 0.539421 1.141800 0.334237 0.213 Uiso 0.59(2) 1 calc R . P E 1
C67A C 0.5964(4) 0.853(2) 0.4822(11) 0.076(7) Uiso 0.53(2) 1 d D . P E 1
H67A H 0.604403 0.845358 0.441133 0.091 Uiso 0.53(2) 1 calc R . P E 1
H67B H 0.597364 0.938031 0.493719 0.091 Uiso 0.53(2) 1 calc R . P E 1
C68A C 0.6179(7) 0.796(4) 0.5321(18) 0.131(8) Uiso 0.53(2) 1 d D . P E 1
H68A H 0.616632 0.844811 0.571211 0.157 Uiso 0.53(2) 1 calc R . P E 1
H68B H 0.606314 0.722801 0.537353 0.157 Uiso 0.53(2) 1 calc R . P E 1
C69A C 0.6488(8) 0.758(4) 0.549(2) 0.160(12) Uiso 0.53(2) 1 d D . P E 1
H69A H 0.659621 0.779511 0.513703 0.192 Uiso 0.53(2) 1 calc R . P E 1
H69B H 0.648934 0.670204 0.552570 0.192 Uiso 0.53(2) 1 calc R . P E 1
C70A C 0.6662(8) 0.805(3) 0.6106(17) 0.126(12) Uiso 0.53(2) 1 d D . P E 1
H70A H 0.666225 0.891201 0.607979 0.189 Uiso 0.53(2) 1 calc R . P E 1
H70B H 0.688004 0.775501 0.619313 0.189 Uiso 0.53(2) 1 calc R . P E 1
H70C H 0.656335 0.779921 0.646656 0.189 Uiso 0.53(2) 1 calc R . P E 1
C71A C 0.5601(4) 0.7061(13) 0.4298(8) 0.063(3) Uiso 0.624(14) 1 d D . P E 1
H71A H 0.575831 0.706030 0.401770 0.076 Uiso 0.624(14) 1 calc R . P E 1
H71B H 0.566630 0.643969 0.463982 0.076 Uiso 0.624(14) 1 calc R . P E 1
C72A C 0.5301(5) 0.6709(19) 0.3883(12) 0.093(6) Uiso 0.624(14) 1 d D . P E 1
H72A H 0.527933 0.709797 0.344558 0.111 Uiso 0.624(14) 1 calc R . P E 1
H72B H 0.513167 0.703007 0.408425 0.111 Uiso 0.624(14) 1 calc R . P E 1
C73A C 0.5239(9) 0.544(2) 0.3763(19) 0.153(14) Uiso 0.624(14) 1 d D . P E 1
H73A H 0.544633 0.505847 0.378788 0.184 Uiso 0.624(14) 1 calc R . P E 1
H73B H 0.515861 0.513732 0.414373 0.184 Uiso 0.624(14) 1 calc R . P E 1
C74A C 0.5030(8) 0.501(3) 0.3172(16) 0.135(9) Uiso 0.624(14) 1 d D . P E 1
H74A H 0.486288 0.559372 0.301284 0.203 Uiso 0.624(14) 1 calc R . P E 1
H74B H 0.493392 0.426508 0.326975 0.203 Uiso 0.624(14) 1 calc R . P E 1
H74C H 0.514878 0.487463 0.282798 0.203 Uiso 0.624(14) 1 calc R . P E 1
N4B N 0.56256(18) 0.8204(7) 0.4644(4) 0.0578(19) Uiso 0.5 1 d D . P E 2
C59B C 0.5495(7) 0.890(2) 0.5148(12) 0.098(10) Uiso 0.47(3) 1 d D . P E 2
H59C H 0.564523 0.954544 0.532838 0.118 Uiso 0.47(3) 1 calc R . P E 2
H59D H 0.529284 0.927366 0.492120 0.118 Uiso 0.47(3) 1 calc R . P E 2
C60B C 0.5441(8) 0.817(2) 0.5706(13) 0.099(11) Uiso 0.47(3) 1 d D . P E 2
H60C H 0.563501 0.772422 0.591681 0.119 Uiso 0.47(3) 1 calc R . P E 2
H60D H 0.526711 0.759571 0.555061 0.119 Uiso 0.47(3) 1 calc R . P E 2
C61B C 0.5354(7) 0.906(3) 0.6191(14) 0.075(8) Uiso 0.47(3) 1 d D . P E 2
H61C H 0.532583 0.864561 0.659728 0.091 Uiso 0.47(3) 1 calc R . P E 2
H61D H 0.552473 0.964764 0.632127 0.091 Uiso 0.47(3) 1 calc R . P E 2
C62B C 0.5060(8) 0.964(3) 0.587(2) 0.097(11) Uiso 0.47(3) 1 d D . P E 2
H62D H 0.508901 1.003881 0.546267 0.145 Uiso 0.47(3) 1 calc R . P E 2
H62E H 0.500400 1.022871 0.617049 0.145 Uiso 0.47(3) 1 calc R . P E 2
H62F H 0.489100 0.905525 0.575077 0.145 Uiso 0.47(3) 1 calc R . P E 2
C63B C 0.5685(5) 0.910(2) 0.4160(11) 0.070(8) Uiso 0.41(2) 1 d D . P E 2
H63C H 0.585820 0.962276 0.438867 0.083 Uiso 0.41(2) 1 calc R . P E 2
H63D H 0.575929 0.868251 0.380150 0.083 Uiso 0.41(2) 1 calc R . P E 2
C64B C 0.5410(5) 0.984(2) 0.3854(12) 0.065(7) Uiso 0.41(2) 1 d D . P E 2
H64C H 0.535699 1.036864 0.419477 0.078 Uiso 0.41(2) 1 calc R . P E 2
H64D H 0.522428 0.932440 0.368274 0.078 Uiso 0.41(2) 1 calc R . P E 2
C65B C 0.5479(8) 1.055(3) 0.3303(16) 0.095(10) Uiso 0.41(2) 1 d D . P E 2
H65C H 0.568432 1.095706 0.346407 0.114 Uiso 0.41(2) 1 calc R . P E 2
H65D H 0.550310 1.000975 0.294024 0.114 Uiso 0.41(2) 1 calc R . P E 2
C66B C 0.5251(16) 1.139(6) 0.304(4) 0.20(3) Uiso 0.41(2) 1 d D . P E 2
H66D H 0.504604 1.100278 0.288464 0.301 Uiso 0.41(2) 1 calc R . P E 2
H66E H 0.531076 1.180476 0.267289 0.301 Uiso 0.41(2) 1 calc R . P E 2
H66F H 0.523459 1.196534 0.339095 0.301 Uiso 0.41(2) 1 calc R . P E 2
C67B C 0.5932(4) 0.7619(19) 0.4901(10) 0.065(7) Uiso 0.47(2) 1 d D . P E 2
H67C H 0.589576 0.684406 0.509341 0.078 Uiso 0.47(2) 1 calc R . P E 2
H67D H 0.603615 0.747293 0.452798 0.078 Uiso 0.47(2) 1 calc R . P E 2
C68B C 0.6138(7) 0.831(4) 0.540(2) 0.131(8) Uiso 0.47(2) 1 d D . P E 2
H68C H 0.606976 0.913379 0.529115 0.157 Uiso 0.47(2) 1 calc R . P E 2
H68D H 0.607381 0.811443 0.581442 0.157 Uiso 0.47(2) 1 calc R . P E 2
C69B C 0.6465(7) 0.837(3) 0.5578(19) 0.112(12) Uiso 0.47(2) 1 d D . P E 2
H69C H 0.653598 0.832858 0.606845 0.135 Uiso 0.47(2) 1 calc R . P E 2
H69D H 0.653722 0.913378 0.542951 0.135 Uiso 0.47(2) 1 calc R . P E 2
C70B C 0.6601(11) 0.741(4) 0.528(3) 0.160(12) Uiso 0.47(2) 1 d D . P E 2
H70D H 0.650532 0.666088 0.537450 0.240 Uiso 0.47(2) 1 calc R . P E 2
H70E H 0.682965 0.738070 0.546407 0.240 Uiso 0.47(2) 1 calc R . P E 2
H70F H 0.656018 0.752592 0.479751 0.240 Uiso 0.47(2) 1 calc R . P E 2
C71B C 0.5392(5) 0.728(2) 0.4402(12) 0.063(3) Uiso 0.376(14) 1 d D . P E 2
H71C H 0.518404 0.765549 0.422849 0.076 Uiso 0.376(14) 1 calc R . P E 2
H71D H 0.537353 0.676872 0.478021 0.076 Uiso 0.376(14) 1 calc R . P E 2
C72B C 0.5472(9) 0.654(3) 0.3876(17) 0.093(6) Uiso 0.376(14) 1 d D . P E 2
H72C H 0.547386 0.709868 0.350785 0.111 Uiso 0.376(14) 1 calc R . P E 2
H72D H 0.569564 0.631607 0.405294 0.111 Uiso 0.376(14) 1 calc R . P E 2
C73B C 0.5326(8) 0.548(2) 0.3549(17) 0.078(9) Uiso 0.376(14) 1 d D . P E 2
H73C H 0.527083 0.495644 0.388913 0.094 Uiso 0.376(14) 1 calc R . P E 2
H73D H 0.548481 0.506084 0.335633 0.094 Uiso 0.376(14) 1 calc R . P E 2
C74B C 0.5042(11) 0.567(5) 0.302(2) 0.135(9) Uiso 0.376(14) 1 d D . P E 2
H74D H 0.488991 0.614536 0.319340 0.203 Uiso 0.376(14) 1 calc R . P E 2
H74E H 0.494717 0.490311 0.286862 0.203 Uiso 0.376(14) 1 calc R . P E 2
H74F H 0.509941 0.608309 0.264817 0.203 Uiso 0.376(14) 1 calc R . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S1 C1 C2 121.8(4) . . ?
S1 C1 B1 120.5(5) . . ?
S1 C1 B4 121.3(5) . . ?
B1 C1 C2 51.9(3) . . ?
B2 C1 S1 125.5(5) . . ?
B2 C1 C2 101.6(5) . . ?
B2 C1 B1 62.1(5) . . ?
B2 C1 B3 65.5(5) . . ?
B2 C1 B4 110.7(5) . . ?
B3 C1 S1 126.0(6) . . ?
B3 C1 C2 102.2(5) . . ?
B3 C1 B1 110.7(6) . . ?
B3 C1 B4 62.4(4) . . ?
B4 C1 C2 52.3(3) . . ?
B4 C1 B1 98.4(5) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 B1 117.6(5) . . ?
C3 C2 B4 119.1(5) . . ?
C3 C2 B5 123.7(5) . . ?
C3 C2 B9 124.7(5) . . ?
B1 C2 C1 55.7(4) . . ?
B1 C2 B4 104.0(5) . . ?
B4 C2 C1 54.8(4) . . ?
B5 C2 C1 107.7(5) . . ?
B5 C2 B1 64.7(4) . . ?
B5 C2 B4 113.4(5) . . ?
B5 C2 B9 63.5(4) . . ?
B9 C2 C1 106.8(4) . . ?
B9 C2 B1 113.6(5) . . ?
B9 C2 B4 64.2(4) . . ?
C2 C3 C4 117.7(5) . . ?
C2 C3 B11 118.9(5) . . ?
C2 C3 B14 117.4(5) . . ?
C2 C3 B15 124.6(5) . . ?
C2 C3 B19 123.9(5) . . ?
B11 C3 C4 55.3(4) . . ?
B11 C3 B14 103.6(5) . . ?
B14 C3 C4 54.8(4) . . ?
B15 C3 C4 107.0(5) . . ?
B15 C3 B11 63.5(5) . . ?
B15 C3 B14 114.4(5) . . ?
B15 C3 B19 65.3(4) . . ?
B19 C3 C4 106.9(5) . . ?
B19 C3 B11 113.7(5) . . ?
B19 C3 B14 64.2(4) . . ?
S2 C4 C3 122.4(4) . . ?
S2 C4 B11 120.8(5) . . ?
S2 C4 B12 125.6(6) . . ?
S2 C4 B14 122.1(5) . . ?
B11 C4 C3 51.3(4) . . ?
B12 C4 C3 101.1(5) . . ?
B12 C4 B11 62.3(5) . . ?
B12 C4 B14 110.0(6) . . ?
B13 C4 S2 126.8(6) . . ?
B13 C4 C3 101.5(5) . . ?
B13 C4 B11 109.4(6) . . ?
B13 C4 B12 64.2(5) . . ?
B13 C4 B14 63.1(5) . . ?
B14 C4 C3 51.5(3) . . ?
B14 C4 B11 97.1(5) . . ?
C1 B1 H1 117.7 . . ?
C1 B1 B5 114.7(5) . . ?
C1 B1 B6 104.9(5) . . ?
C2 B1 C1 72.4(4) . . ?
C2 B1 H1 117.9 . . ?
C2 B1 B2 112.3(5) . . ?
C2 B1 B5 57.0(4) . . ?
C2 B1 B6 105.3(5) . . ?
B2 B1 C1 55.3(4) . . ?
B2 B1 H1 122.9 . . ?
B2 B1 B5 108.1(5) . . ?
B2 B1 B6 58.8(5) . . ?
B5 B1 H1 121.1 . . ?
B6 B1 H1 125.9 . . ?
B6 B1 B5 59.1(4) . . ?
C1 B2 B1 62.7(4) . . ?
C1 B2 H2 119.9 . . ?
C1 B2 B3 57.2(4) . . ?
C1 B2 B6 112.9(6) . . ?
C1 B2 B7 107.8(6) . . ?
B1 B2 H2 121.9 . . ?
B1 B2 B3 105.1(6) . . ?
B1 B2 B7 107.4(6) . . ?
B3 B2 H2 124.6 . . ?
B6 B2 B1 61.1(5) . . ?
B6 B2 H2 119.3 . . ?
B6 B2 B3 107.7(6) . . ?
B6 B2 B7 60.5(5) . . ?
B7 B2 H2 122.3 . . ?
B7 B2 B3 59.2(5) . . ?
C1 B3 B2 57.2(4) . . ?
C1 B3 H3 120.0 . . ?
C1 B3 B4 61.8(4) . . ?
C1 B3 B7 108.8(6) . . ?
C1 B3 B8 111.9(6) . . ?
B2 B3 H3 124.5 . . ?
B4 B3 B2 104.2(6) . . ?
B4 B3 H3 122.8 . . ?
B7 B3 B2 60.4(5) . . ?
B7 B3 H3 121.6 . . ?
B7 B3 B4 107.0(6) . . ?
B8 B3 B2 107.5(6) . . ?
B8 B3 H3 120.0 . . ?
B8 B3 B4 60.6(4) . . ?
B8 B3 B7 60.0(5) . . ?
C1 B4 B3 55.8(4) . . ?
C1 B4 H4 116.8 . . ?
C1 B4 B8 106.0(5) . . ?
C1 B4 B9 115.5(5) . . ?
C2 B4 C1 72.9(4) . . ?
C2 B4 B3 113.0(5) . . ?
C2 B4 H4 117.7 . . ?
C2 B4 B8 105.1(5) . . ?
C2 B4 B9 57.1(4) . . ?
B3 B4 H4 122.4 . . ?
B3 B4 B8 59.4(4) . . ?
B3 B4 B9 108.3(5) . . ?
B8 B4 H4 125.9 . . ?
B8 B4 B9 58.4(4) . . ?
B9 B4 H4 121.2 . . ?
C2 B5 B1 58.3(4) . . ?
C2 B5 H5 123.2 . . ?
C2 B5 B6 107.1(6) . . ?
C2 B5 B9 58.3(4) . . ?
C2 B5 B10 106.4(5) . . ?
B1 B5 H5 123.4 . . ?
B6 B5 B1 60.1(4) . . ?
B6 B5 H5 121.3 . . ?
B6 B5 B10 60.3(5) . . ?
B9 B5 B1 104.6(5) . . ?
B9 B5 H5 123.2 . . ?
B9 B5 B6 107.5(6) . . ?
B9 B5 B10 59.8(4) . . ?
B10 B5 B1 106.6(6) . . ?
B10 B5 H5 122.1 . . ?
B1 B6 H6 122.4 . . ?
B2 B6 B1 60.1(4) . . ?
B2 B6 B5 110.7(6) . . ?
B2 B6 H6 120.1 . . ?
B2 B6 B7 60.8(5) . . ?
B2 B6 B10 108.7(6) . . ?
B5 B6 B1 60.8(4) . . ?
B5 B6 H6 120.4 . . ?
B5 B6 B7 108.0(6) . . ?
B5 B6 B10 60.0(4) . . ?
B7 B6 B1 106.9(5) . . ?
B7 B6 H6 122.5 . . ?
B7 B6 B10 58.9(5) . . ?
B10 B6 B1 107.0(5) . . ?
B10 B6 H6 122.4 . . ?
B2 B7 H7 122.0 . . ?
B3 B7 B2 60.4(5) . . ?
B3 B7 B6 107.3(6) . . ?
B3 B7 H7 121.3 . . ?
B6 B7 B2 58.7(5) . . ?
B6 B7 H7 122.6 . . ?
B8 B7 B2 107.4(5) . . ?
B8 B7 B3 59.9(5) . . ?
B8 B7 B6 107.0(6) . . ?
B8 B7 H7 122.3 . . ?
B10 B7 B2 108.4(6) . . ?
B10 B7 B3 109.1(6) . . ?
B10 B7 B6 60.6(5) . . ?
B10 B7 H7 120.7 . . ?
B10 B7 B8 60.1(5) . . ?
B3 B8 B4 60.0(4) . . ?
B3 B8 B7 60.1(5) . . ?
B3 B8 H8 120.3 . . ?
B3 B8 B10 109.0(6) . . ?
B4 B8 H8 122.4 . . ?
B7 B8 B4 106.7(5) . . ?
B7 B8 H8 122.4 . . ?
B9 B8 B3 111.2(5) . . ?
B9 B8 B4 61.3(4) . . ?
B9 B8 B7 109.0(5) . . ?
B9 B8 H8 119.7 . . ?
B9 B8 B10 60.5(4) . . ?
B10 B8 B4 107.7(5) . . ?
B10 B8 B7 59.7(5) . . ?
B10 B8 H8 121.8 . . ?
C2 B9 B4 58.7(4) . . ?
C2 B9 B5 58.2(4) . . ?
C2 B9 B8 107.9(5) . . ?
C2 B9 H9 122.8 . . ?
C2 B9 B10 106.8(5) . . ?
B4 B9 H9 123.4 . . ?
B5 B9 B4 104.9(5) . . ?
B5 B9 H9 122.8 . . ?
B5 B9 B10 60.5(4) . . ?
B8 B9 B4 60.3(4) . . ?
B8 B9 B5 108.3(6) . . ?
B8 B9 H9 120.8 . . ?
B8 B9 B10 60.2(4) . . ?
B10 B9 B4 106.7(5) . . ?
B10 B9 H9 121.9 . . ?
B5 B10 B6 59.7(4) . . ?
B5 B10 H10 121.7 . . ?
B6 B10 H10 122.4 . . ?
B7 B10 B5 109.0(6) . . ?
B7 B10 B6 60.5(5) . . ?
B7 B10 B8 60.2(5) . . ?
B7 B10 B9 108.5(6) . . ?
B7 B10 H10 120.6 . . ?
B8 B10 B5 107.1(5) . . ?
B8 B10 B6 106.9(6) . . ?
B8 B10 B9 59.4(4) . . ?
B8 B10 H10 122.6 . . ?
B9 B10 B5 59.7(4) . . ?
B9 B10 B6 107.0(5) . . ?
B9 B10 H10 122.1 . . ?
C3 B11 C4 73.4(4) . . ?
C3 B11 H11 117.5 . . ?
C3 B11 B12 112.9(6) . . ?
C3 B11 B15 56.9(4) . . ?
C3 B11 B16 105.3(6) . . ?
C4 B11 H11 116.8 . . ?
B12 B11 C4 55.4(4) . . ?
B12 B11 H11 122.7 . . ?
B15 B11 C4 116.1(6) . . ?
B15 B11 H11 120.4 . . ?
B15 B11 B12 108.8(6) . . ?
B16 B11 C4 105.3(6) . . ?
B16 B11 H11 126.0 . . ?
B16 B11 B12 58.7(5) . . ?
B16 B11 B15 59.5(5) . . ?
C4 B12 B11 62.3(4) . . ?
C4 B12 H12 119.9 . . ?
C4 B12 B13 57.4(5) . . ?
C4 B12 B16 112.0(6) . . ?
C4 B12 B17 108.1(6) . . ?
B11 B12 H12 123.2 . . ?
B13 B12 B11 104.5(6) . . ?
B13 B12 H12 124.1 . . ?
B13 B12 B17 59.9(5) . . ?
B16 B12 B11 59.8(5) . . ?
B16 B12 H12 120.0 . . ?
B16 B12 B13 107.8(7) . . ?
B16 B12 B17 60.0(5) . . ?
B17 B12 B11 105.7(6) . . ?
B17 B12 H12 122.5 . . ?
C4 B13 B12 58.4(5) . . ?
C4 B13 H13 119.2 . . ?
C4 B13 B14 62.0(5) . . ?
C4 B13 B17 109.4(6) . . ?
C4 B13 B18 112.6(6) . . ?
B12 B13 H13 123.5 . . ?
B12 B13 B14 105.0(6) . . ?
B12 B13 B17 60.5(5) . . ?
B12 B13 B18 108.2(7) . . ?
B14 B13 H13 123.1 . . ?
B17 B13 H13 122.1 . . ?
B17 B13 B14 106.0(6) . . ?
B17 B13 B18 59.5(5) . . ?
B18 B13 H13 119.9 . . ?
B18 B13 B14 60.4(5) . . ?
C3 B14 C4 73.7(4) . . ?
C3 B14 B13 112.4(5) . . ?
C3 B14 H14 117.7 . . ?
C3 B14 B18 105.0(5) . . ?
C3 B14 B19 56.8(4) . . ?
C4 B14 B13 54.9(4) . . ?
C4 B14 H14 116.6 . . ?
C4 B14 B18 105.8(5) . . ?
C4 B14 B19 116.0(5) . . ?
B13 B14 H14 123.0 . . ?
B13 B14 B18 59.3(5) . . ?
B18 B14 H14 125.9 . . ?
B19 B14 B13 108.1(6) . . ?
B19 B14 H14 121.0 . . ?
B19 B14 B18 58.6(4) . . ?
C3 B15 B11 59.6(4) . . ?
C3 B15 H15 122.8 . . ?
C3 B15 B16 108.1(6) . . ?
C3 B15 B19 57.6(4) . . ?
C3 B15 B20 106.3(5) . . ?
B11 B15 H15 122.6 . . ?
B11 B15 B19 104.9(6) . . ?
B11 B15 B20 107.5(6) . . ?
B16 B15 B11 60.2(5) . . ?
B16 B15 H15 120.9 . . ?
B16 B15 B19 107.2(6) . . ?
B16 B15 B20 60.9(5) . . ?
B19 B15 H15 123.9 . . ?
B20 B15 H15 121.9 . . ?
B20 B15 B19 59.2(4) . . ?
B11 B16 H16 122.1 . . ?
B11 B16 B20 107.3(6) . . ?
B12 B16 B11 61.5(5) . . ?
B12 B16 B15 111.8(6) . . ?
B12 B16 H16 119.1 . . ?
B12 B16 B17 61.0(5) . . ?
B12 B16 B20 109.6(6) . . ?
B15 B16 B11 60.3(5) . . ?
B15 B16 H16 120.2 . . ?
B15 B16 B17 108.5(6) . . ?
B15 B16 B20 60.5(5) . . ?
B17 B16 B11 107.7(6) . . ?
B17 B16 H16 122.2 . . ?
B17 B16 B20 59.0(5) . . ?
B20 B16 H16 122.1 . . ?
B12 B17 H17 121.8 . . ?
B13 B17 B12 59.5(5) . . ?
B13 B17 H17 121.7 . . ?
B16 B17 B12 59.0(5) . . ?
B16 B17 B13 106.7(6) . . ?
B16 B17 H17 122.5 . . ?
B18 B17 B12 108.2(6) . . ?
B18 B17 B13 60.5(5) . . ?
B18 B17 B16 108.1(6) . . ?
B18 B17 H17 121.4 . . ?
B20 B17 B12 109.9(6) . . ?
B20 B17 B13 110.1(6) . . ?
B20 B17 B16 61.4(5) . . ?
B20 B17 H17 119.5 . . ?
B20 B17 B18 61.0(5) . . ?
B13 B18 B14 60.3(5) . . ?
B13 B18 H18 120.4 . . ?
B13 B18 B20 108.4(7) . . ?
B14 B18 H18 122.6 . . ?
B17 B18 B13 60.0(5) . . ?
B17 B18 B14 106.4(6) . . ?
B17 B18 H18 122.7 . . ?
B17 B18 B20 59.2(5) . . ?
B19 B18 B13 110.4(6) . . ?
B19 B18 B14 60.5(4) . . ?
B19 B18 B17 107.9(6) . . ?
B19 B18 H18 120.5 . . ?
B19 B18 B20 59.9(5) . . ?
B20 B18 B14 106.7(6) . . ?
B20 B18 H18 122.4 . . ?
C3 B19 B14 59.0(4) . . ?
C3 B19 B15 57.1(4) . . ?
C3 B19 B18 108.5(6) . . ?
C3 B19 H19 123.0 . . ?
C3 B19 B20 106.7(6) . . ?
B14 B19 H19 123.1 . . ?
B15 B19 B14 104.0(6) . . ?
B15 B19 H19 123.8 . . ?
B18 B19 B14 60.9(5) . . ?
B18 B19 B15 108.0(6) . . ?
B18 B19 H19 120.3 . . ?
B18 B19 B20 60.7(5) . . ?
B20 B19 B14 107.6(6) . . ?
B20 B19 B15 60.3(4) . . ?
B20 B19 H19 121.5 . . ?
B15 B20 B16 58.6(4) . . ?
B15 B20 H20 122.0 . . ?
B16 B20 H20 123.3 . . ?
B17 B20 B15 107.6(6) . . ?
B17 B20 B16 59.7(5) . . ?
B17 B20 B18 59.8(5) . . ?
B17 B20 B19 107.9(6) . . ?
B17 B20 H20 121.6 . . ?
B18 B20 B15 107.1(6) . . ?
B18 B20 B16 105.9(6) . . ?
B18 B20 H20 122.7 . . ?
B19 B20 B15 60.5(4) . . ?
B19 B20 B16 106.5(6) . . ?
B19 B20 B18 59.4(4) . . ?
B19 B20 H20 121.9 . . ?
S3 C5 C6 122.4(6) . . ?
S3 C5 B21 121.0(8) . . ?
S3 C5 B24 123.3(7) . . ?
B21 C5 C6 52.0(4) . . ?
B22 C5 S3 127.5(9) . . ?
B22 C5 C6 99.3(7) . . ?
B22 C5 B21 60.4(8) . . ?
B22 C5 B24 107.1(9) . . ?
B23 C5 S3 126.8(8) . . ?
B23 C5 C6 101.2(8) . . ?
B23 C5 B21 109.2(9) . . ?
B23 C5 B22 64.2(11) . . ?
B23 C5 B24 61.9(8) . . ?
B24 C5 C6 51.3(5) . . ?
B24 C5 B21 96.8(7) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 B21 119.1(7) . . ?
C7 C6 B24 120.9(6) . . ?
C7 C6 B25 120.4(7) . . ?
C7 C6 B29 122.1(7) . . ?
B21 C6 C5 56.4(5) . . ?
B24 C6 C5 56.5(6) . . ?
B24 C6 B21 105.2(7) . . ?
B24 C6 B25 113.1(7) . . ?
B25 C6 C5 108.2(6) . . ?
B25 C6 B21 63.6(6) . . ?
B29 C6 C5 108.2(7) . . ?
B29 C6 B21 112.3(7) . . ?
B29 C6 B24 64.1(6) . . ?
B29 C6 B25 62.7(6) . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 B31 121.7(7) . . ?
C6 C7 B34 116.8(8) . . ?
C6 C7 B35 123.4(8) . . ?
C6 C7 B39 121.4(7) . . ?
B31 C7 C8 55.1(7) . . ?
B31 C7 B34 103.1(8) . . ?
B31 C7 B39 113.2(8) . . ?
B34 C7 C8 54.4(6) . . ?
B35 C7 C8 108.7(6) . . ?
B35 C7 B31 65.8(7) . . ?
B35 C7 B34 114.2(8) . . ?
B35 C7 B39 63.3(8) . . ?
B39 C7 C8 106.8(6) . . ?
B39 C7 B34 64.7(7) . . ?
S4 C8 C7 123.2(6) . . ?
S4 C8 B31 122.6(9) . . ?
S4 C8 B33 124.4(10) . . ?
S4 C8 B34 121.3(9) . . ?
B31 C8 C7 50.5(5) . . ?
B32 C8 S4 127.7(9) . . ?
B32 C8 C7 99.8(8) . . ?
B32 C8 B31 62.6(9) . . ?
B32 C8 B33 65.0(11) . . ?
B32 C8 B34 108.2(10) . . ?
B33 C8 C7 101.4(7) . . ?
B33 C8 B31 110.9(10) . . ?
B33 C8 B34 62.0(8) . . ?
B34 C8 C7 51.3(5) . . ?
B34 C8 B31 96.2(8) . . ?
C5 B21 H21 116.7 . . ?
C6 B21 C5 71.5(6) . . ?
C6 B21 H21 118.5 . . ?
C6 B21 B22 111.0(9) . . ?
C6 B21 B25 57.9(5) . . ?
C6 B21 B26 105.2(9) . . ?
B22 B21 C5 56.2(7) . . ?
B22 B21 H21 123.6 . . ?
B22 B21 B25 107.2(10) . . ?
B22 B21 B26 58.6(8) . . ?
B25 B21 C5 115.6(8) . . ?
B25 B21 H21 121.0 . . ?
B26 B21 C5 106.3(9) . . ?
B26 B21 H21 125.6 . . ?
B26 B21 B25 58.5(7) . . ?
C5 B22 B21 63.4(7) . . ?
C5 B22 H22 118.4 . . ?
C5 B22 B23 57.5(8) . . ?
C5 B22 B26 114.6(10) . . ?
C5 B22 B27 111.4(13) . . ?
B21 B22 H22 121.7 . . ?
B21 B22 B23 106.5(9) . . ?
B23 B22 H22 122.7 . . ?
B26 B22 B21 61.2(8) . . ?
B26 B22 H22 118.8 . . ?
B26 B22 B23 110.3(13) . . ?
B27 B22 B21 108.4(11) . . ?
B27 B22 H22 120.4 . . ?
B27 B22 B23 62.7(12) . . ?
B27 B22 B26 60.0(11) . . ?
C5 B23 B22 58.3(9) . . ?
C5 B23 H23 118.7 . . ?
C5 B23 B24 62.8(7) . . ?
C5 B23 B27 106.8(13) . . ?
C5 B23 B28 113.5(9) . . ?
B22 B23 H23 126.7 . . ?
B22 B23 B24 103.7(9) . . ?
B22 B23 B27 56.5(12) . . ?
B24 B23 H23 122.0 . . ?
B24 B23 B27 105.1(9) . . ?
B27 B23 H23 124.8 . . ?
B28 B23 B22 103.4(12) . . ?
B28 B23 H23 120.7 . . ?
B28 B23 B24 62.1(8) . . ?
B28 B23 B27 57.6(10) . . ?
C5 B24 H24 118.2 . . ?
C5 B24 B28 103.4(9) . . ?
C6 B24 C5 72.3(6) . . ?
C6 B24 B23 112.5(9) . . ?
C6 B24 H24 117.6 . . ?
C6 B24 B28 105.6(8) . . ?
C6 B24 B29 57.4(6) . . ?
B23 B24 C5 55.3(8) . . ?
B23 B24 H24 123.0 . . ?
B23 B24 B28 57.4(9) . . ?
B28 B24 H24 126.6 . . ?
B29 B24 C5 115.4(7) . . ?
B29 B24 B23 109.0(8) . . ?
B29 B24 H24 119.8 . . ?
B29 B24 B28 60.4(7) . . ?
C6 B25 B21 58.5(5) . . ?
C6 B25 H25 123.1 . . ?
C6 B25 B26 107.0(8) . . ?
C6 B25 B29 57.8(5) . . ?
C6 B25 B30 107.3(8) . . ?
B21 B25 H25 123.3 . . ?
B26 B25 B21 60.1(7) . . ?
B26 B25 H25 121.6 . . ?
B26 B25 B29 107.4(10) . . ?
B26 B25 B30 59.9(9) . . ?
B29 B25 B21 104.5(8) . . ?
B29 B25 H25 123.2 . . ?
B29 B25 B30 61.0(7) . . ?
B30 B25 B21 107.3(10) . . ?
B30 B25 H25 121.2 . . ?
B21 B26 H26 121.9 . . ?
B22 B26 B21 60.2(8) . . ?
B22 B26 B25 110.9(8) . . ?
B22 B26 H26 120.7 . . ?
B22 B26 B30 109.6(13) . . ?
B25 B26 B21 61.4(7) . . ?
B25 B26 H26 119.7 . . ?
B25 B26 B30 60.4(8) . . ?
B27 B26 B21 106.9(10) . . ?
B27 B26 B22 59.1(11) . . ?
B27 B26 B25 109.7(11) . . ?
B27 B26 H26 122.0 . . ?
B27 B26 B30 61.3(10) . . ?
B30 B26 B21 108.7(8) . . ?
B30 B26 H26 120.7 . . ?
B22 B27 B23 60.8(10) . . ?
B22 B27 B26 60.9(11) . . ?
B22 B27 H27 120.9 . . ?
B22 B27 B28 107.9(10) . . ?
B22 B27 B30 110.3(12) . . ?
B23 B27 H27 121.0 . . ?
B26 B27 B23 109.5(10) . . ?
B26 B27 H27 121.1 . . ?
B26 B27 B30 60.4(10) . . ?
B28 B27 B23 58.9(10) . . ?
B28 B27 B26 108.7(10) . . ?
B28 B27 H27 122.0 . . ?
B28 B27 B30 61.8(9) . . ?
B30 B27 B23 110.2(10) . . ?
B30 B27 H27 119.7 . . ?
B23 B28 B24 60.5(8) . . ?
B23 B28 H28 117.9 . . ?
B23 B28 B29 110.3(9) . . ?
B23 B28 B30 113.0(14) . . ?
B24 B28 H28 123.2 . . ?
B27 B28 B23 63.5(11) . . ?
B27 B28 B24 108.2(12) . . ?
B27 B28 H28 120.7 . . ?
B27 B28 B29 108.1(11) . . ?
B27 B28 B30 60.7(10) . . ?
B29 B28 B24 58.8(6) . . ?
B29 B28 H28 122.2 . . ?
B30 B28 B24 106.8(9) . . ?
B30 B28 H28 120.8 . . ?
B30 B28 B29 59.4(7) . . ?
C6 B29 B24 58.4(5) . . ?
C6 B29 B25 59.5(6) . . ?
C6 B29 B28 106.6(9) . . ?
C6 B29 H29 122.7 . . ?
C6 B29 B30 107.7(9) . . ?
B24 B29 B28 60.8(7) . . ?
B24 B29 H29 122.0 . . ?
B24 B29 B30 108.5(9) . . ?
B25 B29 B24 106.2(8) . . ?
B25 B29 B28 106.1(10) . . ?
B25 B29 H29 123.0 . . ?
B25 B29 B30 59.7(8) . . ?
B28 B29 H29 122.4 . . ?
B30 B29 B28 59.5(8) . . ?
B30 B29 H29 121.4 . . ?
B25 B30 B27 106.7(12) . . ?
B25 B30 B28 107.0(9) . . ?
B25 B30 B29 59.3(6) . . ?
B25 B30 H30 121.9 . . ?
B26 B30 B25 59.6(9) . . ?
B26 B30 B27 58.3(11) . . ?
B26 B30 B28 103.6(12) . . ?
B26 B30 B29 105.8(10) . . ?
B26 B30 H30 124.1 . . ?
B27 B30 B28 57.5(11) . . ?
B27 B30 B29 106.7(10) . . ?
B27 B30 H30 123.2 . . ?
B28 B30 H30 123.4 . . ?
B29 B30 B28 61.0(8) . . ?
B29 B30 H30 121.9 . . ?
C7 B31 C8 74.3(7) . . ?
C7 B31 H31 117.9 . . ?
C7 B31 B32 111.4(11) . . ?
C7 B31 B35 56.8(6) . . ?
C7 B31 B36 103.6(9) . . ?
C8 B31 H31 117.4 . . ?
C8 B31 B35 116.8(10) . . ?
C8 B31 B36 102.3(11) . . ?
B32 B31 C8 53.7(8) . . ?
B32 B31 H31 124.1 . . ?
B32 B31 B35 108.3(10) . . ?
B32 B31 B36 57.1(9) . . ?
B35 B31 H31 119.7 . . ?
B35 B31 B36 59.6(7) . . ?
B36 B31 H31 128.0 . . ?
C8 B32 B31 63.7(8) . . ?
C8 B32 H32 117.5 . . ?
C8 B32 B33 59.4(10) . . ?
C8 B32 B36 115.4(10) . . ?
C8 B32 B37 110.5(14) . . ?
B31 B32 H32 120.1 . . ?
B33 B32 B31 107.7(10) . . ?
B33 B32 H32 123.7 . . ?
B36 B32 B31 62.9(9) . . ?
B36 B32 H32 119.3 . . ?
B36 B32 B33 107.5(12) . . ?
B36 B32 B37 58.6(12) . . ?
B37 B32 B31 108.6(10) . . ?
B37 B32 H32 122.3 . . ?
B37 B32 B33 59.7(13) . . ?
C8 B33 B32 55.6(9) . . ?
C8 B33 H33 120.2 . . ?
C8 B33 B34 61.6(7) . . ?
C8 B33 B37 107.5(15) . . ?
C8 B33 B38 111.6(10) . . ?
B32 B33 H33 127.1 . . ?
B32 B33 B34 101.2(11) . . ?
B32 B33 B38 103.3(13) . . ?
B34 B33 H33 123.1 . . ?
B34 B33 B38 62.0(8) . . ?
B37 B33 B32 59.9(13) . . ?
B37 B33 H33 123.2 . . ?
B37 B33 B34 105.2(11) . . ?
B37 B33 B38 56.5(12) . . ?
B38 B33 H33 121.5 . . ?
C7 B34 C8 74.3(7) . . ?
C7 B34 B33 114.9(12) . . ?
C7 B34 H34 116.9 . . ?
C7 B34 B38 103.6(10) . . ?
C7 B34 B39 57.4(6) . . ?
C8 B34 B33 56.4(8) . . ?
C8 B34 H34 116.0 . . ?
C8 B34 B38 105.1(11) . . ?
C8 B34 B39 116.6(11) . . ?
B33 B34 H34 121.4 . . ?
B33 B34 B38 59.1(8) . . ?
B33 B34 B39 108.6(11) . . ?
B38 B34 H34 127.9 . . ?
B39 B34 H34 121.2 . . ?
B39 B34 B38 57.0(7) . . ?
C7 B35 B31 57.5(6) . . ?
C7 B35 H35 123.4 . . ?
C7 B35 B36 104.6(9) . . ?
C7 B35 B39 59.0(7) . . ?
C7 B35 B40 105.4(11) . . ?
B31 B35 H35 123.4 . . ?
B36 B35 B31 60.2(7) . . ?
B36 B35 H35 124.3 . . ?
B39 B35 B31 103.7(9) . . ?
B39 B35 H35 124.7 . . ?
B39 B35 B36 102.5(12) . . ?
B39 B35 B40 58.3(10) . . ?
B40 B35 B31 105.3(10) . . ?
B40 B35 H35 123.5 . . ?
B40 B35 B36 57.1(11) . . ?
B31 B36 H36 122.7 . . ?
B32 B36 B31 60.0(8) . . ?
B32 B36 B35 111.2(9) . . ?
B32 B36 H36 119.2 . . ?
B32 B36 B40 112.2(16) . . ?
B35 B36 B31 60.2(7) . . ?
B35 B36 H36 119.8 . . ?
B37 B36 B31 108.8(12) . . ?
B37 B36 B32 61.9(12) . . ?
B37 B36 B35 111.7(14) . . ?
B37 B36 H36 119.6 . . ?
B37 B36 B40 62.3(13) . . ?
B40 B36 B31 108.1(10) . . ?
B40 B36 B35 60.8(8) . . ?
B40 B36 H36 120.1 . . ?
B32 B37 H37 121.9 . . ?
B32 B37 B40 107.9(12) . . ?
B33 B37 B32 60.4(11) . . ?
B33 B37 H37 119.3 . . ?
B33 B37 B40 110.8(13) . . ?
B36 B37 B32 59.5(12) . . ?
B36 B37 B33 108.8(12) . . ?
B36 B37 H37 122.9 . . ?
B36 B37 B40 59.4(12) . . ?
B38 B37 B32 108.4(11) . . ?
B38 B37 B33 62.6(12) . . ?
B38 B37 B36 106.1(11) . . ?
B38 B37 H37 122.0 . . ?
B38 B37 B40 59.0(12) . . ?
B40 B37 H37 121.4 . . ?
B33 B38 B34 58.9(7) . . ?
B33 B38 H38 119.3 . . ?
B34 B38 H38 124.0 . . ?
B37 B38 B33 60.9(11) . . ?
B37 B38 B34 106.1(11) . . ?
B37 B38 H38 120.5 . . ?
B37 B38 B39 111.7(15) . . ?
B37 B38 B40 63.3(13) . . ?
B39 B38 B33 111.9(9) . . ?
B39 B38 B34 61.0(7) . . ?
B39 B38 H38 119.2 . . ?
B40 B38 B33 112.8(16) . . ?
B40 B38 B34 107.6(10) . . ?
B40 B38 H38 119.6 . . ?
B40 B38 B39 60.4(9) . . ?
C7 B39 B34 57.9(6) . . ?
C7 B39 B35 57.7(6) . . ?
C7 B39 B38 108.1(9) . . ?
C7 B39 H39 123.2 . . ?
C7 B39 B40 107.0(11) . . ?
B34 B39 H39 123.0 . . ?
B35 B39 B34 104.5(9) . . ?
B35 B39 H39 122.9 . . ?
B38 B39 B34 62.0(7) . . ?
B38 B39 B35 108.0(12) . . ?
B38 B39 H39 120.8 . . ?
B40 B39 B34 107.0(10) . . ?
B40 B39 B35 61.5(10) . . ?
B40 B39 B38 58.6(11) . . ?
B40 B39 H39 121.9 . . ?
B35 B40 H40 119.6 . . ?
B36 B40 B35 62.1(10) . . ?
B36 B40 B37 58.3(13) . . ?
B36 B40 B39 107.8(10) . . ?
B36 B40 H40 123.1 . . ?
B37 B40 B35 109.6(12) . . ?
B37 B40 H40 122.5 . . ?
B38 B40 B35 108.8(10) . . ?
B38 B40 B36 104.1(12) . . ?
B38 B40 B37 57.7(13) . . ?
B38 B40 B39 61.0(10) . . ?
B38 B40 H40 123.3 . . ?
B39 B40 B35 60.2(7) . . ?
B39 B40 B37 107.7(13) . . ?
B39 B40 H40 121.2 . . ?
C11 N1 C15 105.4(6) . . ?
C11 N1 C19 107.4(6) . . ?
C15 N1 C19 108.0(7) . . ?
C23 N1 C11 113.0(7) . . ?
C23 N1 C15 111.4(6) . . ?
C23 N1 C19 111.4(6) . . ?
N1 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
N1 C11 C12 114.1(7) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(8) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.4(9) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 N1 116.7(7) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(8) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C16 115.0(9) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 107.6 . . ?
N1 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C20 C19 N1 118.8(8) . . ?
C20 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.3(9) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 107.4 . . ?
C20 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C22 C21 C20 119.9(12) . . ?
C22 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.5 . . ?
N1 C23 H23B 108.5 . . ?
N1 C23 C24 115.2(7) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.9(8) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.4(9) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 N2 C27 112.0(7) . . ?
C31 N2 C35 111.6(6) . . ?
C31 N2 C39 105.3(6) . . ?
C35 N2 C27 106.1(6) . . ?
C35 N2 C39 111.5(7) . . ?
C39 N2 C27 110.5(6) . . ?
N2 C27 H27A 108.5 . . ?
N2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N2 115.3(6) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.3(7) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.5(8) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N2 115.5(7) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.6(9) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 C32 108.6(9) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 108.5 . . ?
N2 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N2 115.0(7) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 H36C 112.3 . . ?
C35 C36 H36D 112.3 . . ?
C35 C36 C37A 113.4(13) . . ?
C35 C36 C37B 97(2) . . ?
H36A C36 H36B 107.7 . . ?
H36C C36 H36D 109.9 . . ?
C37A C36 H36A 108.9 . . ?
C37A C36 H36B 108.9 . . ?
C37B C36 H36C 112.3 . . ?
C37B C36 H36D 112.3 . . ?
C36 C37A H37A 110.2 . . ?
C36 C37A H37B 110.2 . . ?
H37A C37A H37B 108.5 . . ?
C38A C37A C36 107.5(14) . . ?
C38A C37A H37A 110.2 . . ?
C38A C37A H37B 110.2 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36 C37B H37C 109.2 . . ?
C36 C37B H37D 109.2 . . ?
H37C C37B H37D 107.9 . . ?
C38B C37B C36 112(3) . . ?
C38B C37B H37C 109.2 . . ?
C38B C37B H37D 109.2 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
N2 C39 H39A 108.2 . . ?
N2 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 N2 116.4(7) . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C39 C40 H40A 111.5 . . ?
C39 C40 H40B 111.5 . . ?
C39 C40 H40C 105.6 . . ?
C39 C40 H40D 105.6 . . ?
C39 C40 C41A 101.3(8) . . ?
C39 C40 C41B 126.9(12) . . ?
H40A C40 H40B 109.3 . . ?
H40C C40 H40D 106.1 . . ?
C41A C40 H40A 111.5 . . ?
C41A C40 H40B 111.5 . . ?
C41B C40 H40C 105.6 . . ?
C41B C40 H40D 105.6 . . ?
C40 C41A H41A 110.5 . . ?
C40 C41A H41B 110.5 . . ?
H41A C41A H41B 108.7 . . ?
C42A C41A C40 106.1(11) . . ?
C42A C41A H41A 110.5 . . ?
C42A C41A H41B 110.5 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C41B H41C 110.8 . . ?
C40 C41B H41D 110.8 . . ?
H41C C41B H41D 108.9 . . ?
C42B C41B C40 104.7(14) . . ?
C42B C41B H41C 110.8 . . ?
C42B C41B H41D 110.8 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C43 N3 C47 110.6(7) . . ?
C43 N3 C55 113.9(8) . . ?
C47 N3 C55 109.5(8) . . ?
C51 N3 C43 109.6(7) . . ?
C51 N3 C47 110.8(7) . . ?
C51 N3 C55 102.1(7) . . ?
N3 C43 H43A 108.5 . . ?
N3 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 N3 115.0(8) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C43 C44 C45 109.7(10) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 C44 110.1(13) . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 108.4 . . ?
N3 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 N3 115.4(9) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 106.2 . . ?
C47 C48 H48B 106.2 . . ?
C47 C48 H48C 110.5 . . ?
C47 C48 H48D 110.5 . . ?
C47 C48 C49A 124.4(13) . . ?
C47 C48 C49B 106.2(11) . . ?
H48A C48 H48B 106.4 . . ?
H48C C48 H48D 108.7 . . ?
C49A C48 H48A 106.2 . . ?
C49A C48 H48B 106.2 . . ?
C49B C48 H48C 110.5 . . ?
C49B C48 H48D 110.5 . . ?
C48 C49A H49A 108.5 . . ?
C48 C49A H49B 108.5 . . ?
H49A C49A H49B 107.5 . . ?
C50A C49A C48 115.3(16) . . ?
C50A C49A H49A 108.5 . . ?
C50A C49A H49B 108.5 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 C49B H49C 109.7 . . ?
C48 C49B H49D 109.7 . . ?
H49C C49B H49D 108.2 . . ?
C50B C49B C48 110.0(14) . . ?
C50B C49B H49C 109.7 . . ?
C50B C49B H49D 109.7 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
N3 C51 H51A 107.5 . . ?
N3 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
C52 C51 N3 119.2(10) . . ?
C52 C51 H51A 107.5 . . ?
C52 C51 H51B 107.5 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C51 C52 C53 111.9(13) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C52 C53 H53A 108.0 . . ?
C52 C53 H53B 108.0 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 C52 117.1(15) . . ?
C54 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 H55A 109.2 . . ?
N3 C55 H55B 109.2 . . ?
N3 C55 H55C 108.7 . . ?
N3 C55 H55D 108.7 . . ?
H55A C55 H55B 107.9 . . ?
H55C C55 H55D 107.6 . . ?
C56A C55 N3 112.1(12) . . ?
C56A C55 H55A 109.2 . . ?
C56A C55 H55B 109.2 . . ?
C56B C55 N3 114.4(11) . . ?
C56B C55 H55C 108.7 . . ?
C56B C55 H55D 108.7 . . ?
C55 C56A H56A 109.2 . . ?
C55 C56A H56B 109.2 . . ?
C55 C56A C57A 112(2) . . ?
H56A C56A H56B 107.9 . . ?
C57A C56A H56A 109.2 . . ?
C57A C56A H56B 109.2 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 108.1 . . ?
C58A C57A C56A 111(5) . . ?
C58A C57A H57A 109.5 . . ?
C58A C57A H57B 109.5 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C55 C56B H56C 109.4 . . ?
C55 C56B H56D 109.4 . . ?
C55 C56B C57B 111.1(17) . . ?
H56C C56B H56D 108.0 . . ?
C57B C56B H56C 109.4 . . ?
C57B C56B H56D 109.4 . . ?
C56B C57B H57C 107.8 . . ?
C56B C57B H57D 107.8 . . ?
H57C C57B H57D 107.1 . . ?
C58B C57B C56B 118(2) . . ?
C58B C57B H57C 107.8 . . ?
C58B C57B H57D 107.8 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C59A N4A C63A 112.2(12) . . ?
C67A N4A C59A 114.1(13) . . ?
C67A N4A C63A 107.6(12) . . ?
C71A N4A C59A 108.4(12) . . ?
C71A N4A C63A 107.0(11) . . ?
C71A N4A C67A 107.4(12) . . ?
N4A C59A H59A 108.4 . . ?
N4A C59A H59B 108.4 . . ?
H59A C59A H59B 107.5 . . ?
C60A C59A N4A 115.3(18) . . ?
C60A C59A H59A 108.4 . . ?
C60A C59A H59B 108.4 . . ?
C59A C60A H60A 108.5 . . ?
C59A C60A H60B 108.5 . . ?
C59A C60A C61A 115(3) . . ?
H60A C60A H60B 107.5 . . ?
C61A C60A H60A 108.5 . . ?
C61A C60A H60B 108.5 . . ?
C60A C61A H61A 111.7 . . ?
C60A C61A H61B 111.7 . . ?
H61A C61A H61B 109.5 . . ?
C62A C61A C60A 100(2) . . ?
C62A C61A H61A 111.7 . . ?
C62A C61A H61B 111.7 . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N4A C63A H63A 108.4 . . ?
N4A C63A H63B 108.4 . . ?
H63A C63A H63B 107.4 . . ?
C64A C63A N4A 115.6(14) . . ?
C64A C63A H63A 108.4 . . ?
C64A C63A H63B 108.4 . . ?
C63A C64A H64A 109.1 . . ?
C63A C64A H64B 109.1 . . ?
C63A C64A C65A 112.5(17) . . ?
H64A C64A H64B 107.8 . . ?
C65A C64A H64A 109.1 . . ?
C65A C64A H64B 109.1 . . ?
C64A C65A H65A 109.1 . . ?
C64A C65A H65B 109.1 . . ?
H65A C65A H65B 107.8 . . ?
C66A C65A C64A 112(2) . . ?
C66A C65A H65A 109.1 . . ?
C66A C65A H65B 109.1 . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
N4A C67A H67A 106.7 . . ?
N4A C67A H67B 106.7 . . ?
H67A C67A H67B 106.6 . . ?
C68A C67A N4A 122(2) . . ?
C68A C67A H67A 106.7 . . ?
C68A C67A H67B 106.7 . . ?
C67A C68A H68A 101.3 . . ?
C67A C68A H68B 101.3 . . ?
H68A C68A H68B 104.5 . . ?
C69A C68A C67A 143(4) . . ?
C69A C68A H68A 101.3 . . ?
C69A C68A H68B 101.3 . . ?
C68A C69A H69A 108.8 . . ?
C68A C69A H69B 108.8 . . ?
C68A C69A C70A 114(3) . . ?
H69A C69A H69B 107.7 . . ?
C70A C69A H69A 108.8 . . ?
C70A C69A H69B 108.8 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
N4A C71A H71A 107.5 . . ?
N4A C71A H71B 107.5 . . ?
H71A C71A H71B 107.0 . . ?
C72A C71A N4A 119.1(14) . . ?
C72A C71A H71A 107.5 . . ?
C72A C71A H71B 107.5 . . ?
C71A C72A H72A 107.7 . . ?
C71A C72A H72B 107.7 . . ?
C71A C72A C73A 118(2) . . ?
H72A C72A H72B 107.1 . . ?
C73A C72A H72A 107.7 . . ?
C73A C72A H72B 107.7 . . ?
C72A C73A H73A 106.8 . . ?
C72A C73A H73B 106.8 . . ?
H73A C73A H73B 106.6 . . ?
C74A C73A C72A 122(3) . . ?
C74A C73A H73A 106.8 . . ?
C74A C73A H73B 106.8 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C63B N4B C59B 104.8(14) . . ?
C67B N4B C59B 115.8(14) . . ?
C67B N4B C63B 105.5(13) . . ?
C71B N4B C59B 105.7(15) . . ?
C71B N4B C63B 117.9(15) . . ?
C71B N4B C67B 107.5(14) . . ?
N4B C59B H59C 109.0 . . ?
N4B C59B H59D 109.0 . . ?
H59C C59B H59D 107.8 . . ?
C60B C59B N4B 112.9(19) . . ?
C60B C59B H59C 109.0 . . ?
C60B C59B H59D 109.0 . . ?
C59B C60B H60C 110.9 . . ?
C59B C60B H60D 110.9 . . ?
C59B C60B C61B 104(2) . . ?
H60C C60B H60D 109.0 . . ?
C61B C60B H60C 110.9 . . ?
C61B C60B H60D 110.9 . . ?
C60B C61B H61C 109.9 . . ?
C60B C61B H61D 109.9 . . ?
H61C C61B H61D 108.3 . . ?
C62B C61B C60B 109(2) . . ?
C62B C61B H61C 109.9 . . ?
C62B C61B H61D 109.9 . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N4B C63B H63C 108.5 . . ?
N4B C63B H63D 108.5 . . ?
H63C C63B H63D 107.5 . . ?
C64B C63B N4B 115.2(16) . . ?
C64B C63B H63C 108.5 . . ?
C64B C63B H63D 108.5 . . ?
C63B C64B H64C 109.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B C65B 110.5(19) . . ?
H64C C64B H64D 108.1 . . ?
C65B C64B H64C 109.5 . . ?
C65B C64B H64D 109.5 . . ?
C64B C65B H65C 108.6 . . ?
C64B C65B H65D 108.6 . . ?
H65C C65B H65D 107.6 . . ?
C66B C65B C64B 115(3) . . ?
C66B C65B H65C 108.6 . . ?
C66B C65B H65D 108.6 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
N4B C67B H67C 109.1 . . ?
N4B C67B H67D 109.1 . . ?
H67C C67B H67D 107.9 . . ?
C68B C67B N4B 112(2) . . ?
C68B C67B H67C 109.1 . . ?
C68B C67B H67D 109.1 . . ?
C67B C68B H68C 104.4 . . ?
C67B C68B H68D 104.4 . . ?
H68C C68B H68D 105.6 . . ?
C69B C68B C67B 131(3) . . ?
C69B C68B H68C 104.4 . . ?
C69B C68B H68D 104.4 . . ?
C68B C69B H69C 109.7 . . ?
C68B C69B H69D 109.7 . . ?
C68B C69B C70B 110(3) . . ?
H69C C69B H69D 108.2 . . ?
C70B C69B H69C 109.7 . . ?
C70B C69B H69D 109.7 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
N4B C71B H71C 108.9 . . ?
N4B C71B H71D 108.9 . . ?
N4B C71B C72B 113.5(18) . . ?
H71C C71B H71D 107.7 . . ?
C72B C71B H71C 108.9 . . ?
C72B C71B H71D 108.9 . . ?
C71B C72B H72C 104.3 . . ?
C71B C72B H72D 104.3 . . ?
H72C C72B H72D 105.6 . . ?
C73B C72B C71B 132(3) . . ?
C73B C72B H72C 104.3 . . ?
C73B C72B H72D 104.3 . . ?
C72B C73B H73C 108.4 . . ?
C72B C73B H73D 108.4 . . ?
C72B C73B C74B 116(3) . . ?
H73C C73B H73D 107.4 . . ?
C74B C73B H73C 108.4 . . ?
C74B C73B H73D 108.4 . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 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
S1 C1 1.660(7) . ?
S2 C4 1.636(8) . ?
C1 C2 2.030(9) . ?
C1 B1 1.761(10) . ?
C1 B2 1.629(10) . ?
C1 B3 1.628(10) . ?
C1 B4 1.735(10) . ?
C2 C3 1.459(8) . ?
C2 B1 1.676(9) . ?
C2 B4 1.682(9) . ?
C2 B5 1.652(9) . ?
C2 B9 1.654(9) . ?
C3 C4 2.062(10) . ?
C3 B11 1.679(10) . ?
C3 B14 1.681(9) . ?
C3 B15 1.632(9) . ?
C3 B19 1.642(10) . ?
C4 B11 1.770(10) . ?
C4 B12 1.646(11) . ?
C4 B13 1.627(11) . ?
C4 B14 1.755(11) . ?
B1 H1 1.1200 . ?
B1 B2 1.751(11) . ?
B1 B5 1.780(11) . ?
B1 B6 1.767(10) . ?
B2 H2 1.1200 . ?
B2 B3 1.762(12) . ?
B2 B6 1.726(12) . ?
B2 B7 1.762(11) . ?
B3 H3 1.1200 . ?
B3 B4 1.746(11) . ?
B3 B7 1.740(12) . ?
B3 B8 1.735(11) . ?
B4 H4 1.1200 . ?
B4 B8 1.756(10) . ?
B4 B9 1.773(10) . ?
B5 H5 1.1200 . ?
B5 B6 1.750(11) . ?
B5 B9 1.741(10) . ?
B5 B10 1.754(10) . ?
B6 H6 1.1200 . ?
B6 B7 1.757(12) . ?
B6 B10 1.759(11) . ?
B7 H7 1.1200 . ?
B7 B8 1.738(12) . ?
B7 B10 1.729(12) . ?
B8 H8 1.1200 . ?
B8 B9 1.723(10) . ?
B8 B10 1.737(11) . ?
B9 H9 1.1200 . ?
B9 B10 1.742(10) . ?
B10 H10 1.1200 . ?
B11 H11 1.1200 . ?
B11 B12 1.769(12) . ?
B11 B15 1.743(12) . ?
B11 B16 1.742(11) . ?
B12 H12 1.1200 . ?
B12 B13 1.739(13) . ?
B12 B16 1.721(13) . ?
B12 B17 1.757(13) . ?
B13 H13 1.1200 . ?
B13 B14 1.773(11) . ?
B13 B17 1.746(13) . ?
B13 B18 1.754(13) . ?
B14 H14 1.1200 . ?
B14 B18 1.773(11) . ?
B14 B19 1.767(11) . ?
B15 H15 1.1200 . ?
B15 B16 1.729(11) . ?
B15 B19 1.766(10) . ?
B15 B20 1.763(11) . ?
B16 H16 1.1200 . ?
B16 B17 1.740(12) . ?
B16 B20 1.769(12) . ?
B17 H17 1.1200 . ?
B17 B18 1.737(13) . ?
B17 B20 1.727(12) . ?
B18 H18 1.1200 . ?
B18 B19 1.734(11) . ?
B18 B20 1.758(13) . ?
B19 H19 1.1200 . ?
B19 B20 1.743(11) . ?
B20 H20 1.1200 . ?
S3 C5 1.646(10) . ?
S4 C8 1.641(11) . ?
C5 C6 2.007(12) . ?
C5 B21 1.763(14) . ?
C5 B22 1.637(16) . ?
C5 B23 1.622(19) . ?
C5 B24 1.756(17) . ?
C6 C7 1.466(9) . ?
C6 B21 1.668(12) . ?
C6 B24 1.644(11) . ?
C6 B25 1.657(11) . ?
C6 B29 1.626(13) . ?
C7 C8 2.058(13) . ?
C7 B31 1.650(13) . ?
C7 B34 1.668(14) . ?
C7 B35 1.637(14) . ?
C7 B39 1.660(12) . ?
C8 B31 1.75(2) . ?
C8 B32 1.58(2) . ?
C8 B33 1.644(19) . ?
C8 B34 1.737(18) . ?
B21 H21 1.1200 . ?
B21 B22 1.71(2) . ?
B21 B25 1.752(17) . ?
B21 B26 1.730(17) . ?
B22 H22 1.1200 . ?
B22 B23 1.73(3) . ?
B22 B26 1.68(2) . ?
B22 B27 1.66(3) . ?
B23 H23 1.1200 . ?
B23 B24 1.742(18) . ?
B23 B27 1.76(2) . ?
B23 B28 1.69(2) . ?
B24 H24 1.1200 . ?
B24 B28 1.770(15) . ?
B24 B29 1.736(16) . ?
B25 H25 1.1200 . ?
B25 B26 1.701(17) . ?
B25 B29 1.709(16) . ?
B25 B30 1.715(19) . ?
B26 H26 1.1200 . ?
B26 B27 1.67(3) . ?
B26 B30 1.71(3) . ?
B27 H27 1.1200 . ?
B27 B28 1.66(3) . ?
B27 B30 1.72(2) . ?
B28 H28 1.1200 . ?
B28 B29 1.765(17) . ?
B28 B30 1.74(2) . ?
B29 H29 1.1200 . ?
B29 B30 1.737(15) . ?
B30 H30 1.1200 . ?
B31 H31 1.1200 . ?
B31 B32 1.74(2) . ?
B31 B35 1.784(16) . ?
B31 B36 1.785(19) . ?
B32 H32 1.1200 . ?
B32 B33 1.73(3) . ?
B32 B36 1.68(2) . ?
B32 B37 1.72(3) . ?
B33 H33 1.1200 . ?
B33 B34 1.743(19) . ?
B33 B37 1.72(3) . ?
B33 B38 1.75(2) . ?
B34 H34 1.1200 . ?
B34 B38 1.797(17) . ?
B34 B39 1.780(19) . ?
B35 H35 1.1200 . ?
B35 B36 1.774(18) . ?
B35 B39 1.73(2) . ?
B35 B40 1.75(2) . ?
B36 H36 1.1200 . ?
B36 B37 1.67(3) . ?
B36 B40 1.69(3) . ?
B37 H37 1.1200 . ?
B37 B38 1.64(3) . ?
B37 B40 1.73(2) . ?
B38 H38 1.1200 . ?
B38 B39 1.706(16) . ?
B38 B40 1.67(3) . ?
B39 H39 1.1200 . ?
B39 B40 1.70(2) . ?
B40 H40 1.1200 . ?
N1 C11 1.483(10) . ?
N1 C15 1.512(10) . ?
N1 C19 1.515(11) . ?
N1 C23 1.448(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.490(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.476(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.461(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.450(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.401(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.476(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.452(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.409(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.503(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.477(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.477(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N2 C27 1.500(10) . ?
N2 C31 1.472(10) . ?
N2 C35 1.494(10) . ?
N2 C39 1.496(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.468(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.468(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.472(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.453(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.467(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37A 1.521(10) . ?
C36 C37B 1.524(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.454(13) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.455(14) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.436(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41A 1.528(11) . ?
C40 C41B 1.522(12) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.459(11) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.448(13) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
N3 C43 1.473(12) . ?
N3 C47 1.503(11) . ?
N3 C51 1.460(12) . ?
N3 C55 1.520(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.447(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.549(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.43(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.424(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49A 1.507(12) . ?
C48 C49B 1.547(12) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.455(13) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.459(13) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.435(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.53(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.47(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C56A 1.447(14) . ?
C55 C56B 1.435(13) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.516(12) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.454(14) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.532(12) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.464(13) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
N4A C59A 1.486(17) . ?
N4A C63A 1.491(17) . ?
N4A C67A 1.477(17) . ?
N4A C71A 1.470(15) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.47(2) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.53(3) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.49(3) . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.47(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64A C65A 1.50(2) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.40(3) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67A C68A 1.38(2) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A C69A 1.38(3) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69A C70A 1.42(3) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A C72A 1.45(2) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C72A C73A 1.47(2) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.43(3) . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
N4B C59B 1.514(19) . ?
N4B C63B 1.484(18) . ?
N4B C67B 1.475(17) . ?
N4B C71B 1.461(19) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.48(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.53(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.46(3) . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.48(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B C65B 1.48(2) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.39(3) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.43(3) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C68B C69B 1.38(3) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C69B C70B 1.44(3) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71B C72B 1.47(2) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C72B C73B 1.45(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.47(3) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
