#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:42:29 +0300 (Tue, 05 May 2020) $
#$Revision: 251556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126172.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_7126172
loop_
_publ_author_name
'Shing, Ka-Pan'
'Wan, Qingyun'
'Chang, Xiao-Yong'
'Che, Chi-Ming'
_publ_section_title
;
 The first crystallographically characterised ruthenium(vi) alkylimido
 porphyrin competent for aerobic epoxidation and hydrogen atom
 abstraction.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4428
_journal_page_last               4431
_journal_paper_doi               10.1039/c9cc09972g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C64 H54 F8 N6 Ru'
_chemical_formula_sum            'C64 H54 F8 N6 Ru'
_chemical_formula_weight         1160.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.307(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.865(4)
_cell_length_b                   12.4422(14)
_cell_length_c                   18.7711(19)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    100
_cell_measurement_theta_max      51.00
_cell_measurement_theta_min      3.90
_cell_volume                     5290.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10070
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        60.010
_diffrn_reflns_theta_max         60.010
_diffrn_reflns_theta_min         3.903
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1013 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.5685. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0533
_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)+(0.0787P)²+1.7475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2784
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09972g2.cif
_cod_data_source_block           cxy378_0m
_cod_depositor_comments
'Adding full bibliography for 7126171--7126173.cif.'
_cod_database_code               7126172
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,
 H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21)
;
_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'
'-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
Ru1 Ru 0.5000 0.5000 0.5000 0.0295(2) Uani 1 2 d S T P . .
F1 F 0.29826(12) 0.7285(3) 0.35296(19) 0.0473(8) Uani 1 1 d . . . . .
F2 F 0.43648(14) 0.9071(3) 0.3424(2) 0.0634(10) Uani 1 1 d . . . . .
F3 F 0.44242(13) 0.3733(3) 0.17031(19) 0.0547(9) Uani 1 1 d . . . . .
F4 F 0.32225(12) 0.2346(2) 0.23552(18) 0.0463(8) Uani 1 1 d . . . . .
N1 N 0.49765(16) 0.6511(3) 0.5404(2) 0.0299(10) Uani 1 1 d . . . . .
N2 N 0.42860(17) 0.5352(3) 0.3711(2) 0.0296(10) Uani 1 1 d . . . . .
N3 N 0.5581(2) 0.5302(4) 0.4665(4) 0.0359(12) Uani 1 1 d . . . . .
C1 C 0.5344(2) 0.6921(4) 0.6277(3) 0.0320(12) Uani 1 1 d . . . . .
C2 C 0.5177(2) 0.8008(5) 0.6279(3) 0.0391(13) Uani 1 1 d . . . . .
H2 H 0.5357 0.8460 0.6780 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4710(2) 0.8249(4) 0.5418(3) 0.0380(13) Uani 1 1 d . . . . .
H3 H 0.4512 0.8903 0.5215 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4575(2) 0.7310(4) 0.4873(3) 0.0338(12) Uani 1 1 d . . . . .
C5 C 0.4105(2) 0.7190(4) 0.3961(3) 0.0327(12) Uani 1 1 d . . . . .
C6 C 0.3692(2) 0.8145(4) 0.3498(3) 0.0340(12) Uani 1 1 d . . . . .
C7 C 0.3144(2) 0.8156(4) 0.3294(3) 0.0375(13) Uani 1 1 d . . . . .
C8 C 0.2757(2) 0.9011(5) 0.2884(3) 0.0426(14) Uani 1 1 d . . . . .
H8 H 0.2394 0.8992 0.2767 0.051 Uiso 1 1 calc R . . . .
C9 C 0.2928(3) 0.9897(5) 0.2652(4) 0.0508(16) Uani 1 1 d . . . . .
H9 H 0.2676 1.0486 0.2376 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3469(3) 0.9913(5) 0.2829(4) 0.0527(16) Uani 1 1 d . . . . .
H10 H 0.3583 1.0503 0.2667 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3834(2) 0.9044(5) 0.3249(4) 0.0440(14) Uani 1 1 d . . . . .
C12 C 0.3963(2) 0.6298(4) 0.3422(3) 0.0316(12) Uani 1 1 d . . . . .
C13 C 0.3470(2) 0.6203(4) 0.2466(3) 0.0360(13) Uani 1 1 d . . . . .
H13 H 0.3184 0.6723 0.2107 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3502(2) 0.5223(4) 0.2189(3) 0.0342(13) Uani 1 1 d . . . . .
H14 H 0.3243 0.4946 0.1605 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4010(2) 0.4684(4) 0.2967(3) 0.0319(13) Uani 1 1 d . . . . .
C16 C 0.4191(2) 0.3650(4) 0.2961(3) 0.0343(13) Uani 1 1 d . . . . .
C17 C 0.3845(2) 0.3052(4) 0.2076(3) 0.0332(12) Uani 1 1 d . . . . .
C18 C 0.3970(2) 0.3093(5) 0.1480(3) 0.0425(14) Uani 1 1 d . . . . .
C19 C 0.3673(3) 0.2526(5) 0.0685(4) 0.0528(16) Uani 1 1 d . . . . .
H19 H 0.3776 0.2584 0.0305 0.063 Uiso 1 1 calc R . . . .
C20 C 0.3222(3) 0.1876(5) 0.0465(4) 0.0562(17) Uani 1 1 d . . . . .
H20 H 0.3020 0.1475 -0.0067 0.067 Uiso 1 1 calc R . . . .
C21 C 0.3058(2) 0.1800(5) 0.1020(4) 0.0483(15) Uani 1 1 d . . . . .
H21 H 0.2749 0.1359 0.0869 0.058 Uiso 1 1 calc R . . . .
C22 C 0.3371(2) 0.2399(4) 0.1797(3) 0.0376(13) Uani 1 1 d . . . . .
C23 C 0.5873(2) 0.6307(5) 0.4673(3) 0.0403(14) Uani 1 1 d . . . . .
C24 C 0.5395(2) 0.7089(5) 0.3985(4) 0.0487(15) Uani 1 1 d . . . . .
H24A H 0.5136 0.7246 0.4135 0.058 Uiso 1 1 calc R . . . .
H24B H 0.5162 0.6772 0.3384 0.058 Uiso 1 1 calc R . . . .
C25 C 0.5692(3) 0.8140(5) 0.4000(4) 0.0644(19) Uani 1 1 d . . . . .
H25 H 0.5389 0.8659 0.3568 0.077 Uiso 1 1 calc R . . . .
C26 C 0.6073(3) 0.8616(5) 0.4972(5) 0.068(2) Uani 1 1 d . . . . .
H26A H 0.6257 0.9278 0.4990 0.082 Uiso 1 1 calc R . . . .
H26B H 0.5825 0.8779 0.5143 0.082 Uiso 1 1 calc R . . . .
C27 C 0.6544(3) 0.7811(6) 0.5634(4) 0.0578(17) Uani 1 1 d . . . . .
H27 H 0.6786 0.8117 0.6247 0.069 Uiso 1 1 calc R . . . .
C28 C 0.6249(2) 0.6777(5) 0.5622(4) 0.0531(16) Uani 1 1 d . . . . .
H28A H 0.6548 0.6262 0.6049 0.064 Uiso 1 1 calc R . . . .
H28B H 0.6004 0.6936 0.5800 0.064 Uiso 1 1 calc R . . . .
C29 C 0.6265(2) 0.6046(5) 0.4412(4) 0.0454(15) Uani 1 1 d . . . . .
H29A H 0.6030 0.5728 0.3811 0.055 Uiso 1 1 calc R . . . .
H29B H 0.6565 0.5532 0.4838 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6562(3) 0.7086(5) 0.4420(4) 0.0519(16) Uani 1 1 d . . . . .
H30 H 0.6816 0.6918 0.4254 0.062 Uiso 1 1 calc R . . . .
C31 C 0.6932(2) 0.7568(6) 0.5371(4) 0.0566(17) Uani 1 1 d . . . . .
H31A H 0.7239 0.7066 0.5801 0.068 Uiso 1 1 calc R . . . .
H31B H 0.7119 0.8224 0.5385 0.068 Uiso 1 1 calc R . . . .
C32 C 0.6088(3) 0.7875(6) 0.3744(4) 0.0606(18) Uani 1 1 d . . . . .
H32A H 0.5853 0.7567 0.3139 0.073 Uiso 1 1 calc R . . . .
H32B H 0.6270 0.8528 0.3740 0.073 Uiso 1 1 calc R . . . .
H3A H 0.537(2) 0.497(4) 0.410(4) 0.033(14) Uiso 1 1 d . . . . .
H3B H 0.583(3) 0.491(5) 0.495(5) 0.06(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N1 Ru1 N1 180.0(3) 5_666 . ?
N1 Ru1 N3 99.13(17) . . ?
N1 Ru1 N3 80.87(17) . 5_666 ?
N1 Ru1 N3 80.87(17) 5_666 . ?
N1 Ru1 N3 99.13(17) 5_666 5_666 ?
N2 Ru1 N1 90.08(16) 5_666 5_666 ?
N2 Ru1 N1 89.92(16) 5_666 . ?
N2 Ru1 N1 89.93(16) . 5_666 ?
N2 Ru1 N1 90.08(16) . . ?
N2 Ru1 N2 180.0 . 5_666 ?
N2 Ru1 N3 89.25(18) 5_666 . ?
N2 Ru1 N3 89.25(18) . 5_666 ?
N2 Ru1 N3 90.75(18) . . ?
N2 Ru1 N3 90.75(18) 5_666 5_666 ?
N3 Ru1 N3 180.0 5_666 . ?
C1 N1 Ru1 126.9(3) . . ?
C4 N1 Ru1 127.0(3) . . ?
C4 N1 C1 106.0(4) . . ?
C12 N2 Ru1 126.1(3) . . ?
C15 N2 Ru1 126.9(3) . . ?
C15 N2 C12 106.8(4) . . ?
Ru1 N3 H3A 100(3) . . ?
Ru1 N3 H3B 105(5) . . ?
C23 N3 Ru1 132.4(4) . . ?
C23 N3 H3A 111(3) . . ?
C23 N3 H3B 104(5) . . ?
H3A N3 H3B 101(6) . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 C16 124.5(5) . 5_666 ?
C16 C1 C2 125.8(5) 5_666 . ?
C1 C2 H2 126.4 . . ?
C3 C2 C1 107.1(5) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.5(5) . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C3 109.6(4) . . ?
N1 C4 C5 123.9(5) . . ?
C5 C4 C3 126.5(5) . . ?
C4 C5 C6 116.3(5) . . ?
C12 C5 C4 127.7(5) . . ?
C12 C5 C6 116.0(4) . . ?
C7 C6 C5 121.8(5) . . ?
C11 C6 C5 122.7(4) . . ?
C11 C6 C7 115.5(5) . . ?
F1 C7 C6 117.9(4) . . ?
F1 C7 C8 118.4(5) . . ?
C6 C7 C8 123.7(5) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 117.9(5) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
F2 C11 C6 118.0(5) . . ?
F2 C11 C10 118.2(5) . . ?
C10 C11 C6 123.8(5) . . ?
N2 C12 C13 108.8(4) . . ?
C5 C12 N2 125.0(4) . . ?
C5 C12 C13 126.2(5) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 C12 107.5(5) . . ?
C14 C13 H13 126.2 . . ?
C13 C14 H14 126.3 . . ?
C13 C14 C15 107.5(5) . . ?
C15 C14 H14 126.3 . . ?
N2 C15 C14 109.4(5) . . ?
N2 C15 C16 125.6(4) . . ?
C16 C15 C14 125.0(5) . . ?
C1 C16 C17 115.9(5) 5_666 . ?
C15 C16 C1 125.9(5) . 5_666 ?
C15 C16 C17 118.1(4) . . ?
C18 C17 C16 123.6(5) . . ?
C18 C17 C22 114.2(5) . . ?
C22 C17 C16 122.2(4) . . ?
F3 C18 C17 117.4(5) . . ?
F3 C18 C19 118.0(5) . . ?
C19 C18 C17 124.5(5) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.2(5) . . ?
C22 C21 H21 121.4 . . ?
F4 C22 C17 116.5(4) . . ?
F4 C22 C21 118.8(5) . . ?
C21 C22 C17 124.6(5) . . ?
N3 C23 C24 108.4(4) . . ?
N3 C23 C28 108.8(4) . . ?
N3 C23 C29 110.1(5) . . ?
C24 C23 C29 109.1(4) . . ?
C28 C23 C24 111.4(5) . . ?
C28 C23 C29 109.1(4) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C23 C24 C25 108.9(5) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25 109.9 . . ?
C26 C25 C24 108.9(5) . . ?
C26 C25 H25 109.9 . . ?
C32 C25 C24 109.0(5) . . ?
C32 C25 H25 109.9 . . ?
C32 C25 C26 109.3(5) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.5(5) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C26 C27 H27 109.2 . . ?
C26 C27 C28 109.4(5) . . ?
C28 C27 H27 109.2 . . ?
C31 C27 C26 109.5(5) . . ?
C31 C27 H27 109.2 . . ?
C31 C27 C28 110.2(5) . . ?
C23 C28 C27 109.1(4) . . ?
C23 C28 H28A 109.9 . . ?
C23 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C23 C29 H29A 109.7 . . ?
C23 C29 H29B 109.7 . . ?
C23 C29 C30 109.7(5) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30 109.7 . . ?
C31 C30 C29 108.8(4) . . ?
C31 C30 H30 109.7 . . ?
C32 C30 C29 109.1(5) . . ?
C32 C30 H30 109.7 . . ?
C32 C30 C31 109.8(5) . . ?
C27 C31 C30 109.9(5) . . ?
C27 C31 H31A 109.7 . . ?
C27 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C25 C32 H32A 109.7 . . ?
C25 C32 H32B 109.7 . . ?
C30 C32 C25 109.9(5) . . ?
C30 C32 H32A 109.7 . . ?
C30 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
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
Ru1 N1 2.045(4) 5_666 ?
Ru1 N1 2.045(4) . ?
Ru1 N2 2.028(4) 5_666 ?
Ru1 N2 2.028(4) . ?
Ru1 N3 2.158(4) 5_666 ?
Ru1 N3 2.158(4) . ?
F1 C7 1.357(6) . ?
F2 C11 1.355(6) . ?
F3 C18 1.360(6) . ?
F4 C22 1.357(5) . ?
N1 C1 1.384(6) . ?
N1 C4 1.376(6) . ?
N2 C12 1.386(6) . ?
N2 C15 1.377(6) . ?
N3 C23 1.503(7) . ?
N3 H3A 0.94(6) . ?
N3 H3B 0.76(6) . ?
C1 C2 1.436(7) . ?
C1 C16 1.404(7) 5_666 ?
C2 H2 0.9300 . ?
C2 C3 1.348(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.439(7) . ?
C4 C5 1.383(7) . ?
C5 C6 1.518(7) . ?
C5 C12 1.381(7) . ?
C6 C7 1.379(7) . ?
C6 C11 1.369(7) . ?
C7 C8 1.380(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C12 C13 1.447(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.350(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.442(7) . ?
C15 C16 1.391(7) . ?
C16 C1 1.404(7) 5_666 ?
C16 C17 1.501(7) . ?
C17 C18 1.373(6) . ?
C17 C22 1.385(7) . ?
C18 C19 1.368(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(7) . ?
C23 C24 1.518(7) . ?
C23 C28 1.514(7) . ?
C23 C29 1.523(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.554(8) . ?
C25 H25 0.9800 . ?
C25 C26 1.550(9) . ?
C25 C32 1.527(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.517(9) . ?
C27 H27 0.9800 . ?
C27 C28 1.536(8) . ?
C27 C31 1.507(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.547(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.524(7) . ?
C30 C32 1.514(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
