#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:49:40 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519171.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_4519171
loop_
_publ_author_name
'Park, Seongwook'
'Byun, Seunghwan'
'Ryu, Huijeoung'
'Hahm, Hyungwoo'
'Lee, Junseong'
'Hong, Sukwon'
_publ_section_title
;
 Reversibly Photoswitchable Catalysts for Olefin Metathesis Reactions
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              13860
_journal_page_last               13865
_journal_paper_doi               10.1021/acscatal.1c04281
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C41 H49 Cl2 N3 O Ru'
_chemical_formula_sum            'C41 H49 Cl2 N3 O Ru'
_chemical_formula_weight         771.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                112.7968(9)
_cell_angle_beta                 92.8492(10)
_cell_angle_gamma                93.8959(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2474(2)
_cell_length_b                   12.9764(3)
_cell_length_c                   13.8903(3)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.381
_cell_measurement_theta_min      2.519
_cell_volume                     1858.24(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23206
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         1.596
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0650 before and 0.0369 after correction. The Ratio of minimum to maximum transmission is 0.9183. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'metallic dark'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+0.7183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5911
_reflns_number_total             6786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04281_si_002.cif
_cod_data_source_block           hsw43_1-1
_cod_original_cell_volume        1858.23(7)
_cod_database_code               4519171
_shelx_shelxl_version_number     2017/1
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C32(H32), C34(H34), C35(H35), C36(H36),
  C37(H37)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Ru1 Ru 0.84455(2) 0.81204(2) 0.62215(2) 0.01598(10) Uani 1 1 d . . . . .
Cl2 Cl 0.73155(7) 0.64324(6) 0.52241(6) 0.02297(18) Uani 1 1 d . . . . .
Cl1 Cl 0.97499(7) 0.96958(7) 0.64579(6) 0.02607(19) Uani 1 1 d . . . . .
O1 O 1.00860(18) 0.70957(18) 0.56390(16) 0.0217(5) Uani 1 1 d . . . . .
N1 N 0.6295(2) 0.8926(2) 0.74277(19) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.7353(3) 0.6724(3) 0.1683(2) 0.0331(7) Uani 1 1 d . . . . .
N3 N 0.6693(3) 0.5867(3) 0.1223(2) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.7001(2) 0.8847(2) 0.6665(2) 0.0160(6) Uani 1 1 d . . . . .
C2 C 0.6383(3) 0.9368(3) 0.5958(2) 0.0185(6) Uani 1 1 d . . . . .
C3 C 0.5078(3) 0.9372(3) 0.6236(2) 0.0233(7) Uani 1 1 d . . . . .
H3A H 0.460065 0.871513 0.573397 0.028 Uiso 1 1 calc R . . . .
H3B H 0.474186 1.003770 0.622914 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5086(3) 0.9359(3) 0.7340(2) 0.0215(7) Uani 1 1 d . . . . .
C5 C 0.6935(3) 1.0595(3) 0.6318(3) 0.0236(7) Uani 1 1 d . . . . .
H5A H 0.660533 1.092594 0.586597 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.778580 1.060755 0.628565 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.675504 1.101474 0.702441 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.4972(3) 1.0497(3) 0.8202(3) 0.0291(8) Uani 1 1 d . . . . .
H6A H 0.501830 1.043348 0.886808 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.421757 1.075339 0.808869 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.560919 1.102421 0.819321 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.4075(3) 0.8544(3) 0.7392(3) 0.0297(8) Uani 1 1 d . . . . .
H7A H 0.412443 0.781598 0.685083 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.331997 0.880899 0.729501 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.414275 0.849283 0.806372 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.6544(3) 0.8704(3) 0.4792(2) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.7485(3) 0.9005(3) 0.4310(3) 0.0230(7) Uani 1 1 d . . . . .
H9 H 0.798788 0.965201 0.468615 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7690(3) 0.8359(3) 0.3278(3) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.832172 0.857959 0.297118 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6961(3) 0.7395(3) 0.2711(2) 0.0255(7) Uani 1 1 d . . . . .
C12 C 0.5989(3) 0.7096(3) 0.3159(3) 0.0291(8) Uani 1 1 d . . . . .
H12 H 0.547517 0.646090 0.276980 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5786(3) 0.7743(3) 0.4182(3) 0.0258(7) Uani 1 1 d . . . . .
H13 H 0.513041 0.753560 0.447250 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7120(3) 0.5152(3) 0.0233(3) 0.0288(8) Uani 1 1 d . . . . .
C15 C 0.8236(4) 0.5306(3) -0.0093(3) 0.0362(9) Uani 1 1 d . . . . .
H15 H 0.876713 0.592032 0.031379 0.043 Uiso 1 1 calc R . . . .
C16 C 0.8554(4) 0.4527(3) -0.1039(3) 0.0401(9) Uani 1 1 d . . . . .
H16 H 0.930661 0.461360 -0.126243 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7753(3) 0.3628(3) -0.1644(3) 0.0345(9) Uani 1 1 d . . . . .
H17 H 0.796775 0.310540 -0.227203 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6644(3) 0.3505(3) -0.1320(3) 0.0344(8) Uani 1 1 d . . . . .
H18 H 0.609711 0.291068 -0.174102 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6330(3) 0.4255(3) -0.0374(3) 0.0338(8) Uani 1 1 d . . . . .
H19 H 0.558308 0.415324 -0.014801 0.041 Uiso 1 1 calc R . . . .
C20 C 0.6643(3) 0.8728(3) 0.8363(2) 0.0182(7) Uani 1 1 d . . . . .
C21 C 0.6356(3) 0.7655(3) 0.8388(3) 0.0244(7) Uani 1 1 d . . . . .
C22 C 0.6711(3) 0.7528(3) 0.9314(3) 0.0303(8) Uani 1 1 d . . . . .
H22 H 0.650999 0.684482 0.936429 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7342(3) 0.8373(3) 1.0147(3) 0.0330(9) Uani 1 1 d . . . . .
H23 H 0.756869 0.825790 1.074775 0.040 Uiso 1 1 calc R . . . .
C24 C 0.7642(3) 0.9398(3) 1.0091(3) 0.0282(8) Uani 1 1 d . . . . .
H24 H 0.807689 0.996677 1.065729 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7305(3) 0.9597(3) 0.9205(2) 0.0208(7) Uani 1 1 d . . . . .
C26 C 0.5799(3) 0.6625(3) 0.7477(3) 0.0277(8) Uani 1 1 d . . . . .
H26 H 0.565560 0.682560 0.687208 0.033 Uiso 1 1 calc R . . . .
C27 C 0.6636(3) 0.5678(3) 0.7181(3) 0.0346(9) Uani 1 1 d . . . . .
H27A H 0.739878 0.594927 0.704621 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.629238 0.505708 0.656493 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.673907 0.543549 0.774913 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.4598(3) 0.6157(3) 0.7711(3) 0.0408(10) Uani 1 1 d . . . . .
H28A H 0.473636 0.589016 0.825887 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.424343 0.554822 0.709039 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.406839 0.674003 0.793026 0.061 Uiso 1 1 calc GR . . . .
C29 C 0.7749(3) 1.0731(3) 0.9193(3) 0.0252(7) Uani 1 1 d . . . . .
H29 H 0.742588 1.075854 0.853561 0.030 Uiso 1 1 calc R . . . .
C30 C 0.9123(3) 1.0860(3) 0.9227(3) 0.0324(8) Uani 1 1 d . . . . .
H30A H 0.938130 1.155379 0.917139 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.938596 1.024471 0.865444 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.945782 1.086263 0.987751 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.7318(3) 1.1712(3) 1.0104(3) 0.0340(8) Uani 1 1 d . . . . .
H31A H 0.646159 1.161978 1.008386 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.756282 1.240530 1.004233 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.765948 1.172407 1.075605 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.8939(3) 0.7834(3) 0.7361(2) 0.0197(7) Uani 1 1 d . . . . .
H32 H 0.860646 0.818091 0.799413 0.024 Uiso 1 1 calc R . . . .
C33 C 0.9841(3) 0.7073(2) 0.7283(2) 0.0187(6) Uani 1 1 d . . . . .
C34 C 1.0117(3) 0.6693(3) 0.8068(3) 0.0227(7) Uani 1 1 d . . . . .
H34 H 0.973906 0.696312 0.868596 0.027 Uiso 1 1 calc R . . . .
C35 C 1.0944(3) 0.5920(3) 0.7945(3) 0.0257(7) Uani 1 1 d . . . . .
H35 H 1.113266 0.568022 0.847996 0.031 Uiso 1 1 calc R . . . .
C36 C 1.1487(3) 0.5507(3) 0.7013(3) 0.0255(7) Uani 1 1 d . . . . .
H36 H 1.203245 0.497573 0.692357 0.031 Uiso 1 1 calc R . . . .
C37 C 1.1240(3) 0.5865(3) 0.6213(3) 0.0236(7) Uani 1 1 d . . . . .
H37 H 1.161442 0.558174 0.559336 0.028 Uiso 1 1 calc R . . . .
C38 C 1.0423(3) 0.6654(3) 0.6350(2) 0.0189(6) Uani 1 1 d . . . . .
C39 C 1.0703(3) 0.6818(3) 0.4674(2) 0.0234(7) Uani 1 1 d . . . . .
H39 H 1.072710 0.600285 0.433649 0.028 Uiso 1 1 calc R . . . .
C40 C 0.9966(3) 0.7215(3) 0.3971(3) 0.0287(8) Uani 1 1 d . . . . .
H40A H 0.914899 0.691362 0.390503 0.043 Uiso 1 1 calc GR . . . .
H40B H 1.027025 0.696366 0.329225 0.043 Uiso 1 1 calc GR . . . .
H40C H 1.001117 0.802027 0.426899 0.043 Uiso 1 1 calc GR . . . .
C41 C 1.1961(3) 0.7386(3) 0.4929(3) 0.0324(8) Uani 1 1 d . . . . .
H41A H 1.193588 0.818507 0.525495 0.049 Uiso 1 1 calc GR . . . .
H41B H 1.235796 0.720224 0.429484 0.049 Uiso 1 1 calc GR . . . .
H41C H 1.239032 0.713341 0.539785 0.049 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 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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
Cl2 Ru1 Cl1 154.25(3) . . ?
Cl2 Ru1 O1 84.49(6) . . ?
Cl1 Ru1 O1 85.40(6) . . ?
C1 Ru1 Cl2 90.72(9) . . ?
C1 Ru1 Cl1 99.51(9) . . ?
C1 Ru1 O1 175.03(10) . . ?
C32 Ru1 Cl2 100.14(10) . . ?
C32 Ru1 Cl1 100.74(10) . . ?
C32 Ru1 O1 77.72(11) . . ?
C32 Ru1 C1 101.92(13) . . ?
C38 O1 Ru1 108.58(16) . . ?
C38 O1 C39 119.3(2) . . ?
C39 O1 Ru1 131.95(17) . . ?
C1 N1 C4 116.0(2) . . ?
C1 N1 C20 124.8(2) . . ?
C20 N1 C4 119.0(2) . . ?
N3 N2 C11 112.1(3) . . ?
N2 N3 C14 112.7(3) . . ?
N1 C1 Ru1 134.1(2) . . ?
N1 C1 C2 107.4(2) . . ?
C2 C1 Ru1 118.1(2) . . ?
C3 C2 C1 103.4(2) . . ?
C3 C2 C5 108.8(2) . . ?
C3 C2 C8 114.3(3) . . ?
C5 C2 C1 107.6(2) . . ?
C8 C2 C1 111.6(2) . . ?
C8 C2 C5 110.7(2) . . ?
C2 C3 C4 107.0(2) . . ?
N1 C4 C3 100.9(2) . . ?
N1 C4 C7 110.7(2) . . ?
C6 C4 N1 112.6(3) . . ?
C6 C4 C3 114.0(3) . . ?
C6 C4 C7 107.8(3) . . ?
C7 C4 C3 110.8(3) . . ?
C9 C8 C2 121.2(3) . . ?
C9 C8 C13 117.1(3) . . ?
C13 C8 C2 121.7(3) . . ?
C8 C9 C10 121.5(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 N2 114.7(3) . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 N2 125.6(3) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 C8 121.5(3) . . ?
C15 C14 N3 124.9(3) . . ?
C19 C14 N3 114.6(3) . . ?
C19 C14 C15 120.5(3) . . ?
C14 C15 C16 119.1(3) . . ?
C17 C16 C15 119.9(4) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 120.4(4) . . ?
C14 C19 C18 119.9(3) . . ?
C21 C20 N1 119.9(3) . . ?
C25 C20 N1 118.6(3) . . ?
C25 C20 C21 121.5(3) . . ?
C20 C21 C26 125.5(3) . . ?
C22 C21 C20 116.7(3) . . ?
C22 C21 C26 117.6(3) . . ?
C23 C22 C21 122.4(3) . . ?
C22 C23 C24 119.7(3) . . ?
C23 C24 C25 121.3(3) . . ?
C20 C25 C29 124.4(3) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 117.3(3) . . ?
C21 C26 C27 111.1(3) . . ?
C21 C26 C28 112.5(3) . . ?
C27 C26 C28 107.5(3) . . ?
C25 C29 C30 110.7(3) . . ?
C25 C29 C31 111.8(3) . . ?
C31 C29 C30 109.9(3) . . ?
C33 C32 Ru1 120.4(2) . . ?
C34 C33 C32 122.7(3) . . ?
C34 C33 C38 118.7(3) . . ?
C38 C33 C32 118.5(3) . . ?
C35 C34 C33 121.2(3) . . ?
C34 C35 C36 118.9(3) . . ?
C37 C36 C35 121.7(3) . . ?
C36 C37 C38 118.8(3) . . ?
O1 C38 C33 113.4(2) . . ?
O1 C38 C37 126.0(3) . . ?
C37 C38 C33 120.6(3) . . ?
O1 C39 C40 106.1(2) . . ?
O1 C39 C41 109.9(3) . . ?
C40 C39 C41 112.0(3) . . ?
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 Cl2 2.3297(8) . ?
Ru1 Cl1 2.3374(8) . ?
Ru1 O1 2.340(2) . ?
Ru1 C1 1.940(3) . ?
Ru1 C32 1.830(3) . ?
O1 C38 1.371(4) . ?
O1 C39 1.470(3) . ?
N1 C1 1.332(4) . ?
N1 C4 1.523(4) . ?
N1 C20 1.459(4) . ?
N2 N3 1.219(4) . ?
N2 C11 1.464(4) . ?
N3 C14 1.457(4) . ?
C1 C2 1.554(4) . ?
C2 C3 1.537(4) . ?
C2 C5 1.545(4) . ?
C2 C8 1.539(4) . ?
C3 C4 1.539(4) . ?
C4 C6 1.516(5) . ?
C4 C7 1.524(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.402(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.383(5) . ?
C14 C15 1.383(5) . ?
C14 C19 1.371(5) . ?
C15 C16 1.394(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.367(5) . ?
C18 C19 1.379(5) . ?
C20 C21 1.421(4) . ?
C20 C25 1.404(5) . ?
C21 C22 1.400(5) . ?
C21 C26 1.509(5) . ?
C22 C23 1.370(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.393(4) . ?
C25 C29 1.527(4) . ?
C26 C27 1.540(4) . ?
C26 C28 1.545(4) . ?
C29 C30 1.539(5) . ?
C29 C31 1.534(5) . ?
C32 C33 1.442(4) . ?
C33 C34 1.389(4) . ?
C33 C38 1.411(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.387(5) . ?
C36 C37 1.385(5) . ?
C37 C38 1.386(4) . ?
C39 C40 1.507(4) . ?
C39 C41 1.510(4) . ?
