#------------------------------------------------------------------------------
#$Date: 2021-09-10 01:14:26 +0300 (Fri, 10 Sep 2021) $
#$Revision: 269065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564596.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_1564596
loop_
_publ_author_name
'Yin, Xue-Song'
'Qi, Wei-Yi'
'Shi, Bing-Feng'
_publ_section_title
;
 Synthesis of Tryptophan-containing 2,5-Diketopiperazines via Sequential
 C--H Activation: Total Syntheses of Tryprostatin A, Maremycins A and B
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02343H
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C35 H25 N5 O7 S'
_chemical_formula_sum            'C35 H25 N5 O7 S'
_chemical_formula_weight         659.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 101.966(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.5548(4)
_cell_length_b                   27.6947(9)
_cell_length_c                   10.8041(4)
_cell_measurement_reflns_used    7943
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      67.3109
_cell_measurement_theta_min      3.1888
_cell_volume                     3089.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   30.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.4438   38.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.4438 -114.0000  133.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.4438   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.4438  -38.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega -125.00  -99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  132.0000   29.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   79.00  171.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  111.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  7 omega   93.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   11.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 10 omega   71.00  111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   19.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   79.00  168.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega   15.00   46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   18.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega   88.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 16 omega    9.00  122.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -121.0000 113
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0029899000
_diffrn_orient_matrix_UB_12      0.0547939000
_diffrn_orient_matrix_UB_13      -0.0237380000
_diffrn_orient_matrix_UB_21      -0.1490024000
_diffrn_orient_matrix_UB_22      0.0014752000
_diffrn_orient_matrix_UB_23      -0.0258758000
_diffrn_orient_matrix_UB_31      0.0050908000
_diffrn_orient_matrix_UB_32      0.0094528000
_diffrn_orient_matrix_UB_33      0.1415513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21562
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.425
_diffrn_reflns_theta_max         67.425
_diffrn_reflns_theta_min         3.191
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 3747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1142P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                9415
_reflns_number_total             10748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02343h2.cif
_cod_data_source_block           170111_d_189_4
_cod_original_cell_volume        3089.5(3)
_cod_database_code               1564596
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c10 h10 n2 o8 s1'
_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.
;
_cell_oxdiff_angle_alpha         90.006(4)
_cell_oxdiff_angle_beta          101.956(5)
_cell_oxdiff_angle_gamma         89.946(5)
_cell_oxdiff_length_a            10.5601(7)
_cell_oxdiff_length_b            27.6966(14)
_cell_oxdiff_length_c            10.7975(4)
_cell_oxdiff_measurement_reflns_used 7943
_cell_oxdiff_volume              3089.5(3)
_shelx_estimated_absorpt_t_max   0.597
_shelx_estimated_absorpt_t_min   0.545
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C46(H46), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C7(H7), C8(H8), C9(H9), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
  C32(H32), C34(H34), C35(H35), N7(H7A), C36(H36), C37(H37), C38(H38), C42(H42),
  C43(H43), C44(H44), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55),
 C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67), C69(H69), C70(H70)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C64(H64A,H64B,H64C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.26252(14) 0.72820(5) 0.81907(13) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.4997(4) 0.6391(2) 0.2135(4) 0.0449(11) Uani 1 1 d . . . . .
O2 O 0.5146(5) 0.74585(18) 0.3679(4) 0.0526(13) Uani 1 1 d . . . . .
O3 O 0.7352(4) 0.64891(17) 0.6804(4) 0.0428(11) Uani 1 1 d . . . . .
O4 O 0.1999(4) 0.76329(17) 0.7314(4) 0.0432(11) Uani 1 1 d . . . . .
O5 O 0.1996(5) 0.7090(2) 0.9125(5) 0.0505(12) Uani 1 1 d . . . . .
O6 O 0.8204(7) 0.8397(4) 1.0251(6) 0.098(3) Uani 1 1 d . . . . .
O7 O 0.8220(8) 0.7911(2) 1.1814(8) 0.107(3) Uani 1 1 d . . . . .
N1 N 0.9279(5) 0.69726(18) 0.3644(4) 0.0315(11) Uani 1 1 d . . . . .
N2 N 0.7096(5) 0.6473(2) 0.3154(4) 0.0345(11) Uani 1 1 d . . . . .
H2 H 0.759659 0.646344 0.391411 0.041 Uiso 1 1 calc R . . . .
N3 N 0.6091(4) 0.68756(16) 0.5098(4) 0.0241(9) Uani 1 1 d . . . . .
N4 N 0.2963(5) 0.68279(17) 0.7329(5) 0.0312(10) Uani 1 1 d . . . . .
N5 N 0.7731(7) 0.8076(3) 1.0792(7) 0.063(2) Uani 1 1 d . . . . .
C1 C 1.0362(6) 0.7220(3) 0.3925(6) 0.0382(14) Uani 1 1 d . . . . .
H1 H 1.061163 0.735303 0.475054 0.046 Uiso 1 1 calc R . . . .
C2 C 1.1173(6) 0.7299(3) 0.3054(6) 0.0437(15) Uani 1 1 d . . . . .
H2A H 1.195664 0.747471 0.330424 0.052 Uiso 1 1 calc R . . . .
C3 C 1.0830(6) 0.7123(2) 0.1868(6) 0.0397(14) Uani 1 1 d . . . . .
H3 H 1.136915 0.717248 0.127566 0.048 Uiso 1 1 calc R . . . .
C4 C 0.9640(6) 0.6860(2) 0.1513(6) 0.0345(13) Uani 1 1 d . . . . .
C5 C 0.8917(5) 0.6790(2) 0.2449(5) 0.0279(12) Uani 1 1 d . . . . .
C6 C 0.7728(6) 0.6528(2) 0.2151(5) 0.0294(12) Uani 1 1 d . . . . .
C7 C 0.7304(7) 0.6355(2) 0.0948(6) 0.0405(15) Uani 1 1 d . . . . .
H7 H 0.651678 0.617821 0.074795 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8014(7) 0.6436(3) 0.0014(5) 0.0406(15) Uani 1 1 d . . . . .
H8 H 0.769655 0.632104 -0.082053 0.049 Uiso 1 1 calc R . . . .
C9 C 0.9173(7) 0.6682(3) 0.0293(6) 0.0406(15) Uani 1 1 d . . . . .
H9 H 0.965779 0.673014 -0.034586 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5812(5) 0.6433(2) 0.3108(5) 0.0297(12) Uani 1 1 d . . . . .
C11 C 0.5486(5) 0.6446(2) 0.4439(5) 0.0274(11) Uani 1 1 d . . . . .
H11 H 0.590284 0.615792 0.491291 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4029(5) 0.6417(2) 0.4422(5) 0.0311(12) Uani 1 1 d . . . . .
H12 H 0.358902 0.668114 0.386148 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3777(5) 0.6500(2) 0.5731(5) 0.0292(12) Uani 1 1 d . . . . .
C14 C 0.3173(5) 0.6891(2) 0.6091(5) 0.0290(12) Uani 1 1 d . . . . .
H14 H 0.292602 0.716895 0.558259 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3559(5) 0.6386(2) 0.7799(5) 0.0291(12) Uani 1 1 d . . . . .
C16 C 0.4057(5) 0.6177(2) 0.6824(5) 0.0281(11) Uani 1 1 d . . . . .
C17 C 0.4701(6) 0.5735(2) 0.7068(5) 0.0367(14) Uani 1 1 d . . . . .
H17 H 0.506452 0.558511 0.643214 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4807(6) 0.5517(2) 0.8236(6) 0.0404(14) Uani 1 1 d . . . . .
H18 H 0.524491 0.521689 0.839753 0.048 Uiso 1 1 calc R . . . .
C19 C 0.4280(6) 0.5733(2) 0.9177(6) 0.0372(14) Uani 1 1 d . . . . .
H19 H 0.434957 0.557411 0.996819 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3656(6) 0.6175(2) 0.8981(5) 0.0346(13) Uani 1 1 d . . . . .
H20 H 0.330994 0.632711 0.962592 0.042 Uiso 1 1 calc R . . . .
C21 C 0.5887(6) 0.7348(2) 0.4653(5) 0.0336(13) Uani 1 1 d . . . . .
C22 C 0.6782(7) 0.7656(2) 0.5571(6) 0.0393(14) Uani 1 1 d . . . . .
C23 C 0.7485(6) 0.7359(2) 0.6494(5) 0.0338(13) Uani 1 1 d . . . . .
C24 C 0.7022(5) 0.6857(2) 0.6226(5) 0.0268(11) Uani 1 1 d . . . . .
C25 C 0.7000(8) 0.8149(3) 0.5573(8) 0.0559(19) Uani 1 1 d . . . . .
H25 H 0.650143 0.835658 0.495894 0.067 Uiso 1 1 calc R . . . .
C26 C 0.7996(9) 0.8326(3) 0.6529(9) 0.066(2) Uani 1 1 d . . . . .
H26 H 0.818692 0.866157 0.656028 0.079 Uiso 1 1 calc R . . . .
C27 C 0.8710(8) 0.8022(3) 0.7432(8) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.939163 0.815136 0.805788 0.072 Uiso 1 1 calc R . . . .
C28 C 0.8445(7) 0.7534(3) 0.7436(7) 0.0497(18) Uani 1 1 d . . . . .
H28 H 0.891253 0.732683 0.807100 0.060 Uiso 1 1 calc R . . . .
C29 C 0.3473(7) 0.5935(3) 0.3864(6) 0.0462(17) Uani 1 1 d . . . . .
H29A H 0.252517 0.594675 0.370815 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.378931 0.567425 0.446070 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.374870 0.587600 0.306500 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.4145(6) 0.7505(2) 0.8960(6) 0.0307(12) Uani 1 1 d . . . . .
C31 C 0.4753(7) 0.7840(3) 0.8344(6) 0.0443(16) Uani 1 1 d . . . . .
H31 H 0.435893 0.794275 0.751441 0.053 Uiso 1 1 calc R . . . .
C32 C 0.5949(7) 0.8030(3) 0.8940(7) 0.0493(17) Uani 1 1 d . . . . .
H32 H 0.638604 0.826074 0.852989 0.059 Uiso 1 1 calc R . . . .
C33 C 0.6471(7) 0.7870(3) 1.0135(7) 0.0450(16) Uani 1 1 d . . . . .
C34 C 0.5906(8) 0.7531(3) 1.0752(7) 0.0497(18) Uani 1 1 d . . . . .
H34 H 0.631605 0.742428 1.157280 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4712(7) 0.7344(2) 1.0151(6) 0.0428(16) Uani 1 1 d . . . . .
H35 H 0.429181 0.710757 1.056034 0.051 Uiso 1 1 calc R . . . .
S2 S 1.23258(13) 0.43790(5) 0.67907(13) 0.0324(3) Uani 1 1 d . . . . .
O8 O 1.0153(4) 0.51527(19) 1.2875(4) 0.0447(11) Uani 1 1 d . . . . .
O9 O 0.9896(6) 0.39401(17) 1.1199(4) 0.0558(14) Uani 1 1 d . . . . .
O10 O 0.7735(4) 0.50399(17) 0.8398(5) 0.0471(12) Uani 1 1 d . . . . .
O11 O 1.2945(4) 0.40618(17) 0.7772(4) 0.0445(11) Uani 1 1 d . . . . .
O12 O 1.2990(4) 0.45416(18) 0.5853(5) 0.0462(11) Uani 1 1 d . . . . .
O13 O 0.6840(6) 0.3181(3) 0.4833(6) 0.078(2) Uani 1 1 d . . . . .
O14 O 0.6698(7) 0.3707(2) 0.3325(8) 0.100(3) Uani 1 1 d . . . . .
N6 N 0.5767(5) 0.4661(2) 1.1165(5) 0.0372(12) Uani 1 1 d . . . . .
N7 N 0.8095(5) 0.50584(19) 1.1761(4) 0.0330(11) Uani 1 1 d . . . . .
H7A H 0.764251 0.505854 1.097939 0.040 Uiso 1 1 calc R . . . .
N8 N 0.9086(4) 0.45749(16) 0.9926(4) 0.0240(9) Uani 1 1 d . . . . .
N9 N 1.1891(4) 0.48596(18) 0.7514(4) 0.0291(10) Uani 1 1 d . . . . .
N10 N 0.7245(7) 0.3528(2) 0.4322(7) 0.0556(17) Uani 1 1 d . . . . .
C36 C 0.4627(6) 0.4443(3) 1.0867(6) 0.0458(16) Uani 1 1 d . . . . .
H36 H 0.435919 0.432451 1.002836 0.055 Uiso 1 1 calc R . . . .
C37 C 0.3787(7) 0.4376(3) 1.1704(7) 0.0493(17) Uani 1 1 d . . . . .
H37 H 0.297744 0.421863 1.143230 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4155(7) 0.4542(3) 1.2914(7) 0.0468(17) Uani 1 1 d . . . . .
H38 H 0.359870 0.450394 1.349513 0.056 Uiso 1 1 calc R . . . .
C39 C 0.5368(6) 0.4771(2) 1.3297(6) 0.0355(13) Uani 1 1 d . . . . .
C40 C 0.6130(6) 0.4826(2) 1.2373(5) 0.0312(12) Uani 1 1 d . . . . .
C41 C 0.7369(6) 0.5051(2) 1.2725(5) 0.0314(12) Uani 1 1 d . . . . .
C42 C 0.7807(6) 0.5218(2) 1.3935(5) 0.0351(13) Uani 1 1 d . . . . .
H42 H 0.862405 0.537376 1.415878 0.042 Uiso 1 1 calc R . . . .
C43 C 0.7040(7) 0.5157(3) 1.4834(6) 0.0440(16) Uani 1 1 d . . . . .
H43 H 0.735135 0.527047 1.567117 0.053 Uiso 1 1 calc R . . . .
C44 C 0.5858(7) 0.4939(3) 1.4543(6) 0.0423(15) Uani 1 1 d . . . . .
H44 H 0.536151 0.489969 1.517577 0.051 Uiso 1 1 calc R . . . .
C45 C 0.9394(6) 0.5065(2) 1.1893(5) 0.0301(12) Uani 1 1 d . . . . .
C46 C 0.9926(5) 0.4927(2) 1.0712(5) 0.0271(11) Uani 1 1 d . . . . .
H46 H 1.076786 0.475842 1.103342 0.033 Uiso 1 1 calc R . . . .
C47 C 1.0244(5) 0.5371(2) 0.9978(5) 0.0282(11) Uani 1 1 d . . . . .
H47 H 0.943277 0.556075 0.967949 0.034 Uiso 1 1 calc R . . . .
C48 C 1.0778(5) 0.5220(2) 0.8844(5) 0.0272(11) Uani 1 1 d . . . . .
C49 C 1.1485(5) 0.4828(2) 0.8675(5) 0.0287(12) Uani 1 1 d . . . . .
H49 H 1.168138 0.456760 0.925621 0.034 Uiso 1 1 calc R . . . .
C50 C 1.1326(5) 0.5283(2) 0.6893(5) 0.0260(11) Uani 1 1 d . . . . .
C51 C 1.0666(5) 0.5515(2) 0.7718(5) 0.0277(11) Uani 1 1 d . . . . .
C52 C 1.0045(6) 0.5949(2) 0.7376(5) 0.0314(12) Uani 1 1 d . . . . .
H52 H 0.959389 0.610921 0.793212 0.038 Uiso 1 1 calc R . . . .
C53 C 1.0092(6) 0.6148(2) 0.6210(5) 0.0350(13) Uani 1 1 d . . . . .
H53 H 0.968518 0.644932 0.596828 0.042 Uiso 1 1 calc R . . . .
C54 C 1.0733(6) 0.5907(2) 0.5392(5) 0.0340(13) Uani 1 1 d . . . . .
H54 H 1.073793 0.604513 0.458812 0.041 Uiso 1 1 calc R . . . .
C55 C 1.1366(6) 0.5472(2) 0.5711(5) 0.0300(12) Uani 1 1 d . . . . .
H55 H 1.180616 0.531011 0.514861 0.036 Uiso 1 1 calc R . . . .
C56 C 0.9161(6) 0.4088(2) 1.0276(5) 0.0334(13) Uani 1 1 d . . . . .
C57 C 0.8151(6) 0.3834(2) 0.9363(5) 0.0350(13) Uani 1 1 d . . . . .
C58 C 0.7490(6) 0.4172(2) 0.8534(6) 0.0331(13) Uani 1 1 d . . . . .
C59 C 0.8051(6) 0.4653(2) 0.8881(5) 0.0296(12) Uani 1 1 d . . . . .
C60 C 0.7827(9) 0.3347(3) 0.9269(7) 0.0530(19) Uani 1 1 d . . . . .
H60 H 0.829445 0.311358 0.982943 0.064 Uiso 1 1 calc R . . . .
C61 C 0.6786(9) 0.3218(3) 0.8317(8) 0.058(2) Uani 1 1 d . . . . .
H61 H 0.653382 0.288862 0.822607 0.070 Uiso 1 1 calc R . . . .
C62 C 0.6112(8) 0.3551(3) 0.7505(8) 0.058(2) Uani 1 1 d . . . . .
H62 H 0.541061 0.344770 0.685951 0.070 Uiso 1 1 calc R . . . .
C63 C 0.6433(7) 0.4039(3) 0.7607(7) 0.0493(17) Uani 1 1 d . . . . .
H63 H 0.594679 0.427186 0.706027 0.059 Uiso 1 1 calc R . . . .
C64 C 1.1236(7) 0.5692(2) 1.0836(6) 0.0401(14) Uani 1 1 d . . . . .
H64A H 1.149446 0.595596 1.033739 0.060 Uiso 1 1 calc GR . . . .
H64B H 1.199935 0.549946 1.120901 0.060 Uiso 1 1 calc GR . . . .
H64C H 1.085015 0.582598 1.151221 0.060 Uiso 1 1 calc GR . . . .
C65 C 1.0841(6) 0.4114(2) 0.6030(5) 0.0304(12) Uani 1 1 d . . . . .
C66 C 1.0220(6) 0.3804(2) 0.6719(6) 0.0372(14) Uani 1 1 d . . . . .
H66 H 1.059376 0.373075 0.757578 0.045 Uiso 1 1 calc R . . . .
C67 C 0.9056(7) 0.3604(3) 0.6143(7) 0.0469(16) Uani 1 1 d . . . . .
H67 H 0.862560 0.338164 0.658254 0.056 Uiso 1 1 calc R . . . .
C68 C 0.8528(7) 0.3733(2) 0.4918(6) 0.0430(16) Uani 1 1 d . . . . .
C69 C 0.9123(7) 0.4048(2) 0.4227(6) 0.0444(16) Uani 1 1 d . . . . .
H69 H 0.872768 0.412713 0.337901 0.053 Uiso 1 1 calc R . . . .
C70 C 1.0308(7) 0.4245(2) 0.4794(6) 0.0411(15) Uani 1 1 d . . . . .
H70 H 1.074281 0.446440 0.434733 0.049 Uiso 1 1 calc R . . . .
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'
S S 0.3331 0.5567 '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
O4 S1 O5 120.5(3) . . ?
O4 S1 N4 105.7(3) . . ?
O4 S1 C30 109.1(3) . . ?
O5 S1 N4 107.7(3) . . ?
O5 S1 C30 108.1(3) . . ?
N4 S1 C30 104.6(3) . . ?
C1 N1 C5 118.1(5) . . ?
C6 N2 H2 115.9 . . ?
C10 N2 H2 115.9 . . ?
C10 N2 C6 128.2(5) . . ?
C21 N3 C11 125.0(4) . . ?
C21 N3 C24 111.4(4) . . ?
C24 N3 C11 123.5(4) . . ?
C14 N4 S1 122.4(4) . . ?
C14 N4 C15 107.5(5) . . ?
C15 N4 S1 125.9(4) . . ?
O6 N5 C33 117.7(7) . . ?
O7 N5 O6 124.8(8) . . ?
O7 N5 C33 117.5(8) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(6) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 C1 119.8(6) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.1(5) . . ?
C9 C4 C3 123.3(6) . . ?
C9 C4 C5 119.6(6) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 C6 117.5(5) . . ?
C4 C5 C6 119.5(5) . . ?
N2 C6 C5 114.9(5) . . ?
C7 C6 N2 125.7(6) . . ?
C7 C6 C5 119.3(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
O1 C10 N2 124.4(5) . . ?
O1 C10 C11 123.4(5) . . ?
N2 C10 C11 112.2(5) . . ?
N3 C11 C10 108.2(4) . . ?
N3 C11 H11 107.3 . . ?
N3 C11 C12 112.6(4) . . ?
C10 C11 H11 107.3 . . ?
C12 C11 C10 113.8(4) . . ?
C12 C11 H11 107.3 . . ?
C11 C12 H12 107.9 . . ?
C13 C12 C11 110.5(4) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C29 112.0(5) . . ?
C29 C12 C11 110.6(5) . . ?
C29 C12 H12 107.9 . . ?
C14 C13 C12 125.1(5) . . ?
C14 C13 C16 106.6(5) . . ?
C16 C13 C12 128.2(5) . . ?
N4 C14 H14 124.8 . . ?
C13 C14 N4 110.4(5) . . ?
C13 C14 H14 124.8 . . ?
C16 C15 N4 107.2(5) . . ?
C20 C15 N4 129.4(5) . . ?
C20 C15 C16 123.5(6) . . ?
C15 C16 C13 108.1(5) . . ?
C15 C16 C17 117.7(5) . . ?
C17 C16 C13 134.2(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 121.5 . . ?
C19 C20 C15 117.1(6) . . ?
C19 C20 H20 121.5 . . ?
O2 C21 N3 124.1(5) . . ?
O2 C21 C22 129.8(6) . . ?
N3 C21 C22 106.0(5) . . ?
C23 C22 C21 108.2(6) . . ?
C23 C22 C25 121.4(6) . . ?
C25 C22 C21 130.4(7) . . ?
C22 C23 C24 108.1(5) . . ?
C28 C23 C22 122.0(6) . . ?
C28 C23 C24 129.9(6) . . ?
O3 C24 N3 123.8(5) . . ?
O3 C24 C23 130.0(5) . . ?
N3 C24 C23 106.2(5) . . ?
C22 C25 H25 121.8 . . ?
C22 C25 C26 116.4(8) . . ?
C26 C25 H25 121.8 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(7) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(7) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 117.6(7) . . ?
C23 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 118.7(5) . . ?
C31 C30 C35 121.0(6) . . ?
C35 C30 S1 120.3(5) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.6(7) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 N5 118.2(7) . . ?
C34 C33 N5 118.1(7) . . ?
C34 C33 C32 123.7(7) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.4(6) . . ?
C35 C34 H34 120.8 . . ?
C30 C35 C34 119.4(7) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
O11 S2 N9 105.8(3) . . ?
O11 S2 C65 108.3(3) . . ?
O12 S2 O11 120.5(3) . . ?
O12 S2 N9 107.9(3) . . ?
O12 S2 C65 108.7(3) . . ?
N9 S2 C65 104.3(3) . . ?
C36 N6 C40 116.6(6) . . ?
C41 N7 H7A 116.0 . . ?
C45 N7 H7A 116.0 . . ?
C45 N7 C41 128.0(5) . . ?
C56 N8 C46 119.5(4) . . ?
C56 N8 C59 110.8(5) . . ?
C59 N8 C46 129.4(4) . . ?
C49 N9 S2 122.3(4) . . ?
C49 N9 C50 107.2(4) . . ?
C50 N9 S2 124.9(4) . . ?
O13 N10 C68 118.4(7) . . ?
O14 N10 O13 124.7(7) . . ?
O14 N10 C68 116.8(8) . . ?
N6 C36 H36 117.7 . . ?
N6 C36 C37 124.5(6) . . ?
C37 C36 H36 117.7 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(6) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 117.1(6) . . ?
C38 C39 C44 123.8(6) . . ?
C40 C39 C44 119.1(6) . . ?
N6 C40 C39 123.5(6) . . ?
N6 C40 C41 117.6(5) . . ?
C39 C40 C41 118.9(5) . . ?
N7 C41 C40 114.6(5) . . ?
C42 C41 N7 124.7(6) . . ?
C42 C41 C40 120.6(6) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.9(6) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
O8 C45 N7 124.5(5) . . ?
O8 C45 C46 119.0(5) . . ?
N7 C45 C46 116.4(5) . . ?
N8 C46 C45 111.4(4) . . ?
N8 C46 H46 106.2 . . ?
N8 C46 C47 113.8(4) . . ?
C45 C46 H46 106.2 . . ?
C47 C46 C45 112.5(5) . . ?
C47 C46 H46 106.2 . . ?
C46 C47 H47 108.8 . . ?
C48 C47 C46 110.8(5) . . ?
C48 C47 H47 108.8 . . ?
C48 C47 C64 109.2(5) . . ?
C64 C47 C46 110.3(4) . . ?
C64 C47 H47 108.8 . . ?
C49 C48 C47 129.9(5) . . ?
C49 C48 C51 106.9(5) . . ?
C51 C48 C47 123.0(5) . . ?
N9 C49 H49 124.8 . . ?
C48 C49 N9 110.4(5) . . ?
C48 C49 H49 124.8 . . ?
C51 C50 N9 107.2(4) . . ?
C55 C50 N9 130.9(5) . . ?
C55 C50 C51 121.9(5) . . ?
C50 C51 C48 108.1(5) . . ?
C52 C51 C48 131.8(5) . . ?
C52 C51 C50 120.1(5) . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(5) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(6) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(5) . . ?
C55 C54 H54 118.9 . . ?
C50 C55 H55 121.6 . . ?
C54 C55 C50 116.8(5) . . ?
C54 C55 H55 121.6 . . ?
O9 C56 N8 122.9(6) . . ?
O9 C56 C57 130.3(6) . . ?
N8 C56 C57 106.7(5) . . ?
C58 C57 C56 108.0(5) . . ?
C58 C57 C60 121.8(6) . . ?
C60 C57 C56 130.2(6) . . ?
C57 C58 C59 109.0(5) . . ?
C57 C58 C63 120.7(6) . . ?
C63 C58 C59 130.2(6) . . ?
O10 C59 N8 125.4(5) . . ?
O10 C59 C58 129.1(5) . . ?
N8 C59 C58 105.5(5) . . ?
C57 C60 H60 121.7 . . ?
C61 C60 C57 116.6(7) . . ?
C61 C60 H60 121.7 . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 122.0(7) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 117.5(7) . . ?
C58 C63 H63 121.2 . . ?
C62 C63 H63 121.2 . . ?
C47 C64 H64A 109.5 . . ?
C47 C64 H64B 109.5 . . ?
C47 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 S2 118.6(4) . . ?
C70 C65 S2 118.8(5) . . ?
C70 C65 C66 122.5(6) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.0(6) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.6(7) . . ?
C68 C67 H67 120.7 . . ?
C67 C68 N10 118.0(7) . . ?
C67 C68 C69 123.1(7) . . ?
C69 C68 N10 118.9(6) . . ?
C68 C69 H69 120.6 . . ?
C68 C69 C70 118.7(6) . . ?
C70 C69 H69 120.6 . . ?
C65 C70 C69 118.1(6) . . ?
C65 C70 H70 121.0 . . ?
C69 C70 H70 121.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.421(5) . ?
S1 O5 1.421(5) . ?
S1 N4 1.648(5) . ?
S1 C30 1.759(6) . ?
O1 C10 1.218(7) . ?
O2 C21 1.212(7) . ?
O3 C24 1.208(7) . ?
O6 N5 1.226(11) . ?
O7 N5 1.208(10) . ?
N1 C1 1.314(8) . ?
N1 C5 1.366(7) . ?
N2 H2 0.8800 . ?
N2 C6 1.394(7) . ?
N2 C10 1.350(7) . ?
N3 C11 1.463(7) . ?
N3 C21 1.396(7) . ?
N3 C24 1.399(7) . ?
N4 C14 1.410(7) . ?
N4 C15 1.420(7) . ?
N5 C33 1.485(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.413(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.349(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(9) . ?
C4 C5 1.400(8) . ?
C4 C9 1.398(9) . ?
C5 C6 1.427(8) . ?
C6 C7 1.371(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.548(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.536(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.510(7) . ?
C12 C29 1.531(9) . ?
C13 C14 1.355(8) . ?
C13 C16 1.461(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(8) . ?
C15 C20 1.389(8) . ?
C16 C17 1.398(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.487(9) . ?
C22 C23 1.384(9) . ?
C22 C25 1.386(10) . ?
C23 C24 1.481(8) . ?
C23 C28 1.367(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(11) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.375(9) . ?
C30 C35 1.377(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(10) . ?
C33 C34 1.359(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(10) . ?
C35 H35 0.9500 . ?
S2 O11 1.427(5) . ?
S2 O12 1.420(5) . ?
S2 N9 1.656(5) . ?
S2 C65 1.770(6) . ?
O8 C45 1.214(7) . ?
O9 C56 1.201(7) . ?
O10 C59 1.207(7) . ?
O13 N10 1.228(10) . ?
O14 N10 1.217(9) . ?
N6 C36 1.324(9) . ?
N6 C40 1.360(8) . ?
N7 H7A 0.8800 . ?
N7 C41 1.414(7) . ?
N7 C45 1.349(8) . ?
N8 C46 1.464(7) . ?
N8 C56 1.399(7) . ?
N8 C59 1.416(7) . ?
N9 C49 1.410(7) . ?
N9 C50 1.420(7) . ?
N10 C68 1.485(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.412(10) . ?
C39 C40 1.415(9) . ?
C39 C44 1.416(9) . ?
C40 C41 1.427(9) . ?
C41 C42 1.373(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.363(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.545(8) . ?
C46 H46 1.0000 . ?
C46 C47 1.538(8) . ?
C47 H47 1.0000 . ?
C47 C48 1.510(7) . ?
C47 C64 1.531(8) . ?
C48 C49 1.351(8) . ?
C48 C51 1.450(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(8) . ?
C50 C55 1.388(8) . ?
C51 C52 1.383(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.472(9) . ?
C57 C58 1.382(9) . ?
C57 C60 1.390(9) . ?
C58 C59 1.474(8) . ?
C58 C63 1.386(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.366(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(11) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.387(9) . ?
C65 C70 1.386(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.373(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(10) . ?
C68 C69 1.380(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(10) . ?
C70 H70 0.9500 . ?
