#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:57:50 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519241.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_4519241
loop_
_publ_author_name
'Han, Xiao-Qing'
'Wang, Lei'
'Yang, Ping'
'Liu, Jing-Yuan'
'Xu, Wei-Yan'
'Zheng, Chao'
'Liang, Ren-Xiao'
'You, Shu-Li'
'Zhang, Junliang'
'Jia, Yi-Xia'
_publ_section_title
;
 Enantioselective Dearomative Mizoroki--Heck Reaction of Naphthalenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              655
_journal_page_last               661
_journal_paper_doi               10.1021/acscatal.1c05008
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H15 N O3'
_chemical_formula_sum            'C19 H15 N O3'
_chemical_formula_weight         305.32
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.4520(10)
_cell_angle_beta                 90.191(2)
_cell_angle_gamma                108.1440(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8207(4)
_cell_length_b                   8.7434(5)
_cell_length_c                   12.0792(7)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.78
_cell_volume                     760.80(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16956
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_min         3.775
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.8620.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 2492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0296
_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)+(0.0522P)²+0.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                5277
_reflns_number_total             5297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05008_si_003.cif
_cod_data_source_block           cu_201124_hxq_13_51_0m
_cod_database_code               4519241
_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   0.849
_shelx_estimated_absorpt_t_min   0.747
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C33(H33), C34(H34),
  C36(H36)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3583(3) 1.3502(2) 1.61152(14) 0.0442(4) Uani 1 1 d . . . . .
O2 O 0.2109(2) 0.77180(18) 1.02364(14) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.1076(2) 1.24951(18) 0.85101(12) 0.0347(3) Uani 1 1 d . . . . .
N1 N 0.2819(2) 0.9490(2) 1.20283(15) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.6736(3) 1.3687(3) 1.49464(19) 0.0353(5) Uani 1 1 d . . . . .
H1 H 0.689761 1.417995 1.574425 0.042 Uiso 1 1 calc R . . . .
C2 C 0.8219(3) 1.3774(3) 1.4326(2) 0.0388(5) Uani 1 1 d . . . . .
H2 H 0.939948 1.430708 1.469685 0.047 Uiso 1 1 calc R . . . .
C3 C 0.7991(3) 1.3084(3) 1.3159(2) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.901681 1.315418 1.272998 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6273(3) 1.2292(3) 1.26147(19) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.612413 1.184070 1.181174 0.035 Uiso 1 1 calc R . . . .
C5 C 0.4760(3) 1.2155(2) 1.32410(17) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.4996(3) 1.2881(2) 1.44139(18) 0.0270(4) Uani 1 1 d . . . . .
C7 C 0.3414(3) 1.2821(3) 1.50936(17) 0.0301(4) Uani 1 1 d . . . . .
C8 C 0.1619(3) 1.1896(3) 1.44977(19) 0.0314(4) Uani 1 1 d . . . . .
H8 H 0.058379 1.184473 1.491494 0.038 Uiso 1 1 calc R . . . .
C9 C 0.1396(3) 1.1129(3) 1.33966(19) 0.0288(4) Uani 1 1 d . . . . .
H9 H 0.020417 1.049389 1.307580 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2909(3) 1.1202(2) 1.26216(17) 0.0248(4) Uani 1 1 d . . . . .
C11 C 0.2322(3) 0.9075(2) 1.08884(18) 0.0279(4) Uani 1 1 d . . . . .
C12 C 0.2124(2) 1.0585(2) 1.06254(17) 0.0248(4) Uani 1 1 d . . . . .
C13 C 0.2502(2) 1.1848(2) 1.16162(16) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.2431(3) 1.3403(2) 1.15900(17) 0.0252(4) Uani 1 1 d . . . . .
H14 H 0.269050 1.427229 1.226778 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1971(3) 1.3669(2) 1.05501(17) 0.0262(4) Uani 1 1 d . . . . .
H15 H 0.193533 1.473207 1.051349 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1561(3) 1.2369(2) 0.95594(17) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.1646(3) 1.0812(2) 0.95914(17) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.138158 0.993167 0.891964 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3206(4) 0.8363(3) 1.2627(2) 0.0417(6) Uani 1 1 d . . . . .
H18A H 0.233223 0.814905 1.319709 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.442862 0.886356 1.300843 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.312038 0.731559 1.207947 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.0832(4) 1.4019(3) 0.8422(2) 0.0377(5) Uani 1 1 d . . . . .
H19A H 0.053262 1.395691 0.762100 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.194906 1.493899 0.870774 0.057 Uiso 1 1 calc GR . . . .
H19C H -0.015220 1.420433 0.887723 0.057 Uiso 1 1 calc GR . . . .
O4 O 0.2654(2) 0.5965(2) 0.43969(13) 0.0413(4) Uani 1 1 d . . . . .
O5 O 0.6943(2) 1.22729(17) 0.98489(13) 0.0330(3) Uani 1 1 d . . . . .
O6 O 0.8124(2) 0.74690(18) 1.15264(13) 0.0351(4) Uani 1 1 d . . . . .
N2 N 0.5633(2) 1.03579(19) 0.81723(14) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.6448(3) 0.7352(3) 0.45478(19) 0.0356(5) Uani 1 1 d . . . . .
H20 H 0.586171 0.676699 0.381160 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8301(3) 0.8056(3) 0.4679(2) 0.0402(5) Uani 1 1 d . . . . .
H21 H 0.898963 0.794962 0.403631 0.048 Uiso 1 1 calc R . . . .
C22 C 0.9157(3) 0.8918(3) 0.5753(2) 0.0385(5) Uani 1 1 d . . . . .
H22 H 1.043333 0.940291 0.584236 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8175(3) 0.9078(3) 0.66892(19) 0.0327(5) Uani 1 1 d . . . . .
H23 H 0.877776 0.967508 0.741964 0.039 Uiso 1 1 calc R . . . .
C24 C 0.6296(3) 0.8369(2) 0.65749(17) 0.0251(4) Uani 1 1 d . . . . .
C25 C 0.5429(3) 0.7496(2) 0.54908(17) 0.0268(4) Uani 1 1 d . . . . .
C26 C 0.3432(3) 0.6731(2) 0.53390(17) 0.0294(4) Uani 1 1 d . . . . .
C27 C 0.2434(3) 0.6919(3) 0.63560(19) 0.0305(4) Uani 1 1 d . . . . .
H27 H 0.115773 0.643345 0.627696 0.037 Uiso 1 1 calc R . . . .
C28 C 0.3250(3) 0.7747(2) 0.73906(18) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.252107 0.781624 0.801636 0.034 Uiso 1 1 calc R . . . .
C29 C 0.5258(3) 0.8579(2) 0.76236(17) 0.0262(4) Uani 1 1 d . . . . .
C30 C 0.6471(3) 1.0852(2) 0.92470(17) 0.0264(4) Uani 1 1 d . . . . .
C31 C 0.6662(3) 0.9337(2) 0.95102(17) 0.0245(4) Uani 1 1 d . . . . .
C32 C 0.5955(3) 0.8004(2) 0.85756(16) 0.0246(4) Uani 1 1 d . . . . .
C33 C 0.5949(3) 0.6430(2) 0.86067(17) 0.0279(4) Uani 1 1 d . . . . .
H33 H 0.546332 0.551411 0.796763 0.033 Uiso 1 1 calc R . . . .
C34 C 0.6669(3) 0.6217(2) 0.95956(18) 0.0281(4) Uani 1 1 d . . . . .
H34 H 0.667429 0.514565 0.963497 0.034 Uiso 1 1 calc R . . . .
C35 C 0.7386(3) 0.7577(2) 1.05311(17) 0.0265(4) Uani 1 1 d . . . . .
C36 C 0.7397(3) 0.9155(2) 1.04927(17) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.789605 1.008133 1.112337 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5230(3) 1.1488(3) 0.7577(2) 0.0360(5) Uani 1 1 d . . . . .
H37A H 0.564738 1.261858 0.806713 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.392413 1.114861 0.739069 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.584717 1.145690 0.687103 0.054 Uiso 1 1 calc GR . . . .
C38 C 0.8182(4) 0.5873(3) 1.1582(2) 0.0444(6) Uani 1 1 d . . . . .
H38A H 0.891470 0.549479 1.098972 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.695330 0.508248 1.145921 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.871679 0.594570 1.233486 0.067 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O3 C19 117.96(16) . . ?
C11 N1 C10 114.25(16) . . ?
C11 N1 C18 123.59(18) . . ?
C18 N1 C10 122.16(17) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.5(2) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.23(19) . . ?
C4 C5 C10 118.56(18) . . ?
C6 C5 C10 122.21(18) . . ?
C1 C6 C5 119.69(19) . . ?
C1 C6 C7 119.78(19) . . ?
C5 C6 C7 120.52(18) . . ?
O1 C7 C6 121.7(2) . . ?
O1 C7 C8 120.9(2) . . ?
C8 C7 C6 117.36(17) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.21(19) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 117.9 . . ?
C8 C9 C10 124.25(19) . . ?
C10 C9 H9 117.9 . . ?
N1 C10 C5 110.60(15) . . ?
N1 C10 C9 109.18(16) . . ?
N1 C10 C13 100.66(15) . . ?
C5 C10 C13 113.62(16) . . ?
C9 C10 C5 113.25(17) . . ?
C9 C10 C13 108.76(16) . . ?
O2 C11 N1 125.58(19) . . ?
O2 C11 C12 128.43(19) . . ?
N1 C11 C12 105.99(17) . . ?
C13 C12 C11 109.32(17) . . ?
C17 C12 C11 128.79(18) . . ?
C17 C12 C13 121.89(18) . . ?
C12 C13 C10 109.63(16) . . ?
C12 C13 C14 120.38(18) . . ?
C14 C13 C10 129.97(18) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.78(18) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.10(18) . . ?
C16 C15 H15 119.9 . . ?
O3 C16 C15 124.62(18) . . ?
O3 C16 C17 114.62(17) . . ?
C17 C16 C15 120.76(18) . . ?
C12 C17 C16 118.07(18) . . ?
C12 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 O6 C38 116.89(17) . . ?
C30 N2 C29 114.33(16) . . ?
C30 N2 C37 123.54(17) . . ?
C37 N2 C29 122.03(17) . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C25 120.4(2) . . ?
C25 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 119.01(19) . . ?
C23 C24 C29 119.02(18) . . ?
C25 C24 C29 121.97(17) . . ?
C20 C25 C24 119.72(19) . . ?
C20 C25 C26 119.90(18) . . ?
C24 C25 C26 120.38(18) . . ?
O4 C26 C25 121.2(2) . . ?
O4 C26 C27 121.3(2) . . ?
C27 C26 C25 117.55(17) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.43(19) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 H28 118.1 . . ?
C27 C28 C29 123.7(2) . . ?
C29 C28 H28 118.1 . . ?
N2 C29 C24 110.39(16) . . ?
N2 C29 C28 109.27(16) . . ?
N2 C29 C32 100.78(15) . . ?
C24 C29 C32 112.06(16) . . ?
C28 C29 C24 113.92(17) . . ?
C28 C29 C32 109.61(17) . . ?
O5 C30 N2 125.43(19) . . ?
O5 C30 C31 128.64(18) . . ?
N2 C30 C31 105.93(16) . . ?
C32 C31 C30 108.98(16) . . ?
C36 C31 C30 129.25(18) . . ?
C36 C31 C32 121.77(18) . . ?
C31 C32 C29 109.93(16) . . ?
C33 C32 C29 129.54(18) . . ?
C33 C32 C31 120.53(18) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.61(18) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.19(18) . . ?
C35 C34 H34 119.9 . . ?
O6 C35 C34 123.60(18) . . ?
O6 C35 C36 115.45(17) . . ?
C36 C35 C34 120.95(18) . . ?
C31 C36 C35 117.95(18) . . ?
C31 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.226(3) . ?
O2 C11 1.223(3) . ?
O3 C16 1.360(3) . ?
O3 C19 1.431(3) . ?
N1 C10 1.480(2) . ?
N1 C11 1.362(3) . ?
N1 C18 1.450(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(4) . ?
C1 C6 1.396(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.481(3) . ?
C7 C8 1.469(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.326(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.506(3) . ?
C10 C13 1.525(3) . ?
C11 C12 1.480(3) . ?
C12 C13 1.385(3) . ?
C12 C17 1.377(3) . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O4 C26 1.225(3) . ?
O5 C30 1.225(2) . ?
O6 C35 1.367(2) . ?
O6 C38 1.427(3) . ?
N2 C29 1.476(2) . ?
N2 C30 1.363(3) . ?
N2 C37 1.455(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C24 C25 1.401(3) . ?
C24 C29 1.513(3) . ?
C25 C26 1.487(3) . ?
C26 C27 1.462(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.334(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.506(3) . ?
C29 C32 1.519(3) . ?
C30 C31 1.483(3) . ?
C31 C32 1.386(3) . ?
C31 C36 1.380(3) . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(3) . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
