#------------------------------------------------------------------------------
#$Date: 2022-04-27 01:52:14 +0300 (Wed, 27 Apr 2022) $
#$Revision: 274702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710124.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_7710124
loop_
_publ_author_name
'Maji, Babulal'
'Bhandari, Anirban'
'Sadhukhan, Rayantan'
'Choudhury, Joyanta'
_publ_section_title
;
 Water‐soluble and reusable Ru--NHC catalyst for
 aqueous‐phase transfer hydrogenation of quinolines with formic
 acid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00571A
_journal_year                    2022
_chemical_formula_moiety         'C20 H25 Cl N4 O2 Ru, H2 O'
_chemical_formula_sum            'C20 H27 Cl N4 O3 Ru'
_chemical_formula_weight         507.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-22 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.519(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3310(12)
_cell_length_b                   11.0698(9)
_cell_length_c                   13.6313(10)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.36
_cell_volume                     2087.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27219
_diffrn_reflns_theta_full        27.9328
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.9183.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.6161
_exptl_crystal_description       block
_exptl_crystal_F_000             1035.9872
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.1750
_refine_diff_density_min         -2.7734
_refine_diff_density_rms         0.3650
_refine_ls_d_res_high            0.7586
_refine_ls_d_res_low             8.6436
_refine_ls_goodness_of_fit_ref   1.0807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0807
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0216P)²+17.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3324
_reflns_number_total             4979
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt00571a2.cif
_cod_data_source_block           f1_a
_cod_database_code               7710124
_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, All O(H,H) groups
2.a Free rotating group:
 O3(H3a,H3b)
2.b Ternary CH refined with riding coordinates:
 C18(H18)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C2(H2), C15(H15), C5(H5), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C8(H8a,H8b,H8c), C19(H19a,H19b,H19c),
 C17(H17a,H17b,H17c), C20(H20a,H20b,H20c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Ru1 Ru 0.24616(4) 0.87414(4) 0.65189(4) 0.02137(15) Uani 1.000000 .
Cl1 Cl 0.33842(12) 0.82229(16) 0.84164(13) 0.0318(4) Uani 1.000000 .
O1 O 0.1067(3) 0.6375(4) 0.6158(4) 0.0297(10) Uani 1.000000 .
O3 O 0.4583(3) 0.2098(4) 0.6252(4) 0.0325(11) Uani 1.000000 .
H3a H 0.510(3) 0.251(4) 0.634(6) 0.0487(17) Uiso 1.000000 G
H3b H 0.413(3) 0.259(4) 0.621(6) 0.0487(17) Uiso 1.000000 G
N3 N 0.3976(3) 0.7398(4) 0.6241(4) 0.0165(10) Uani 1.000000 .
N1 N 0.2535(3) 0.6873(4) 0.6228(4) 0.0168(11) Uani 1.000000 .
N4 N 0.5116(4) 0.8542(4) 0.6275(4) 0.0207(11) Uani 1.000000 .
N2 N 0.2012(4) 0.4841(4) 0.6078(4) 0.0228(12) Uani 1.000000 .
O2 O 0.2960(4) 0.3281(4) 0.6030(5) 0.0461(15) Uani 1.000000 .
C1 C 0.3710(4) 0.8574(5) 0.6390(5) 0.0207(13) Uani 1.000000 .
C7 C 0.1830(4) 0.6064(5) 0.6158(5) 0.0194(13) Uani 1.000000 .
C4 C 0.3350(4) 0.6448(5) 0.6192(5) 0.0170(12) Uani 1.000000 .
C3 C 0.4836(4) 0.7395(5) 0.6172(5) 0.0184(13) Uani 1.000000 .
C16 C 0.1063(4) 0.8957(6) 0.5184(5) 0.0255(15) Uani 1.000000 .
H16 H 0.0726(4) 0.8346(6) 0.4670(5) 0.0305(18) Uiso 1.000000 R
C2 C 0.4442(4) 0.9272(5) 0.6406(5) 0.0228(14) Uani 1.000000 .
H2 H 0.4486(4) 1.0125(5) 0.6492(5) 0.0274(16) Uiso 1.000000 R
C15 C 0.0882(4) 0.9044(6) 0.6109(5) 0.0259(15) Uani 1.000000 .
H15 H 0.0404(4) 0.8560(6) 0.6187(5) 0.0310(18) Uiso 1.000000 R
C5 C 0.3536(4) 0.5266(5) 0.6121(5) 0.0240(14) Uani 1.000000 .
H5 H 0.4125(4) 0.5028(5) 0.6104(5) 0.0288(17) Uiso 1.000000 R
C9 C 0.5367(4) 0.6382(5) 0.6008(5) 0.0242(14) Uani 1.000000 .
H9a H 0.558(2) 0.5843(19) 0.6640(15) 0.036(2) Uiso 1.000000 GR
H9b H 0.4945(10) 0.594(2) 0.5354(19) 0.036(2) Uiso 1.000000 GR
H9c H 0.5930(17) 0.6685(6) 0.592(3) 0.036(2) Uiso 1.000000 GR
C10 C 0.1246(5) 0.3989(5) 0.5999(6) 0.0301(16) Uani 1.000000 .
H10a H 0.108(2) 0.411(3) 0.661(2) 0.045(2) Uiso 1.000000 GR
H10b H 0.0671(11) 0.413(3) 0.5316(17) 0.045(2) Uiso 1.000000 GR
H10c H 0.1475(12) 0.3159(5) 0.602(4) 0.045(2) Uiso 1.000000 GR
C8 C 0.5995(5) 0.8998(6) 0.6226(5) 0.0268(15) Uani 1.000000 .
H8a H 0.6562(5) 0.860(3) 0.678(2) 0.040(2) Uiso 1.000000 GR
H8b H 0.5966(14) 0.883(3) 0.5507(13) 0.040(2) Uiso 1.000000 GR
H8c H 0.6044(16) 0.9872(8) 0.635(3) 0.040(2) Uiso 1.000000 GR
C13 C 0.2154(5) 1.0608(6) 0.6704(6) 0.0351(18) Uani 1.000000 .
H13 H 0.2569(5) 1.1152(6) 0.7241(6) 0.042(2) Uiso 1.000000 R
C6 C 0.2850(5) 0.4387(6) 0.6072(6) 0.0279(15) Uani 1.000000 .
C12 C 0.2222(6) 1.0502(7) 0.5737(6) 0.0400(19) Uani 1.000000 .
H12 H 0.2656(6) 1.1020(7) 0.5609(6) 0.048(2) Uiso 1.000000 R
C14 C 0.1445(5) 0.9892(7) 0.6925(6) 0.0386(18) Uani 1.000000 .
C11 C 0.1700(5) 0.9693(6) 0.4952(6) 0.0374(18) Uani 1.000000 .
C18 C 0.1384(6) 1.0036(8) 0.7974(7) 0.047(2) Uani 1.000000 .
H18 H 0.2061(6) 1.0063(8) 0.8558(7) 0.057(3) Uiso 1.000000 R
C19 C 0.0901(7) 0.9022(8) 0.8223(7) 0.052(2) Uani 1.000000 .
H19a H 0.0228(13) 0.898(3) 0.768(3) 0.078(3) Uiso 1.000000 GR
H19b H 0.123(3) 0.8269(10) 0.821(5) 0.078(3) Uiso 1.000000 GR
H19c H 0.092(4) 0.914(3) 0.894(2) 0.078(3) Uiso 1.000000 GR
C17 C 0.1881(6) 0.9519(8) 0.3921(6) 0.047(2) Uani 1.000000 .
H17a H 0.2577(6) 0.945(5) 0.4136(7) 0.070(3) Uiso 1.000000 GR
H17b H 0.156(3) 0.878(3) 0.354(2) 0.070(3) Uiso 1.000000 GR
H17c H 0.162(4) 1.021(2) 0.344(2) 0.070(3) Uiso 1.000000 GR
C20 C 0.0907(8) 1.1274(9) 0.7992(8) 0.077(3) Uani 1.000000 .
H20a H 0.124(3) 1.1919(12) 0.779(6) 0.116(5) Uiso 1.000000 GR
H20b H 0.0224(14) 1.126(2) 0.747(4) 0.116(5) Uiso 1.000000 GR
H20c H 0.096(5) 1.143(3) 0.8724(17) 0.116(5) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 Cl1 85.10(14) . . ?
C1 Ru1 Cl1 86.05(18) . . ?
C1 Ru1 N1 76.3(2) . . ?
C16 Ru1 Cl1 147.41(17) . . ?
C16 Ru1 N1 93.7(2) . . ?
C16 Ru1 C1 125.4(2) . . ?
C15 Ru1 Cl1 111.67(17) . . ?
C15 Ru1 N1 103.6(2) . . ?
C15 Ru1 C1 162.3(2) . . ?
C15 Ru1 C16 37.1(2) . . ?
C13 Ru1 Cl1 99.1(2) . . ?
C13 Ru1 N1 171.4(2) . . ?
C13 Ru1 C1 111.3(3) . . ?
C13 Ru1 C16 78.7(3) . . ?
C13 Ru1 C15 67.8(2) . . ?
C12 Ru1 Cl1 129.3(2) . . ?
C12 Ru1 N1 142.6(3) . . ?
C12 Ru1 C1 90.3(3) . . ?
C12 Ru1 C16 65.7(3) . . ?
C12 Ru1 C15 79.0(3) . . ?
C12 Ru1 C13 36.9(3) . . ?
C14 Ru1 Cl1 91.09(19) . . ?
C14 Ru1 N1 134.0(2) . . ?
C14 Ru1 C1 149.2(3) . . ?
C14 Ru1 C16 66.6(3) . . ?
C14 Ru1 C15 36.8(2) . . ?
C14 Ru1 C13 39.0(3) . . ?
C14 Ru1 C12 68.1(3) . . ?
C11 Ru1 Cl1 165.3(2) . . ?
C11 Ru1 N1 109.4(2) . . ?
C11 Ru1 C1 94.9(3) . . ?
C11 Ru1 C16 37.7(2) . . ?
C11 Ru1 C15 68.1(2) . . ?
C11 Ru1 C13 66.8(3) . . ?
C11 Ru1 C12 36.1(3) . . ?
C11 Ru1 C14 80.5(3) . . ?
H3b O3 H3a 109.4 . . ?
C4 N3 C1 117.7(5) . . ?
C3 N3 C1 111.3(5) . . ?
C3 N3 C4 131.0(5) . . ?
C7 N1 Ru1 123.0(4) . . ?
C4 N1 Ru1 118.0(4) . . ?
C4 N1 C7 118.8(5) . . ?
C2 N4 C3 110.3(5) . . ?
C8 N4 C3 125.8(5) . . ?
C8 N4 C2 123.9(5) . . ?
C10 N2 C7 116.6(5) . . ?
C6 N2 C7 124.8(5) . . ?
C6 N2 C10 118.6(5) . . ?
N3 C1 Ru1 116.5(4) . . ?
C2 C1 Ru1 139.7(5) . . ?
C2 C1 N3 103.9(5) . . ?
N1 C7 O1 122.8(5) . . ?
N2 C7 O1 119.9(5) . . ?
N2 C7 N1 117.3(5) . . ?
N1 C4 N3 111.1(5) . . ?
C5 C4 N3 124.5(5) . . ?
C5 C4 N1 124.4(5) . . ?
N4 C3 N3 105.6(5) . . ?
C9 C3 N3 129.3(5) . . ?
C9 C3 N4 125.1(5) . . ?
H16 C16 Ru1 125.01(17) . . ?
C15 C16 Ru1 76.0(4) . . ?
C15 C16 H16 117.1(4) . . ?
C11 C16 Ru1 73.7(4) . . ?
C11 C16 H16 117.1(4) . . ?
C11 C16 C15 125.8(7) . . ?
C1 C2 N4 109.0(5) . . ?
H2 C2 N4 125.5(3) . . ?
H2 C2 C1 125.5(4) . . ?
C16 C15 Ru1 66.9(3) . . ?
H15 C15 Ru1 133.10(16) . . ?
H15 C15 C16 121.4(4) . . ?
C14 C15 Ru1 71.4(4) . . ?
C14 C15 C16 117.2(6) . . ?
C14 C15 H15 121.4(4) . . ?
H5 C5 C4 120.2(4) . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2(4) . . ?
H9a C9 C3 109.5 . . ?
H9b C9 C3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 N2 109.5 . . ?
H10b C10 N2 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N2 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H8a C8 N4 109.5 . . ?
H8b C8 N4 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N4 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H13 C13 Ru1 126.09(18) . . ?
C12 C13 Ru1 72.2(4) . . ?
C12 C13 H13 119.4(5) . . ?
C14 C13 Ru1 74.2(4) . . ?
C14 C13 H13 119.4(4) . . ?
C14 C13 C12 121.1(7) . . ?
O2 C6 N2 120.3(6) . . ?
C5 C6 N2 115.1(5) . . ?
C5 C6 O2 124.7(6) . . ?
C13 C12 Ru1 70.9(4) . . ?
H12 C12 Ru1 130.3(2) . . ?
H12 C12 C13 118.3(5) . . ?
C11 C12 Ru1 73.4(4) . . ?
C11 C12 C13 123.4(7) . . ?
C11 C12 H12 118.3(5) . . ?
C15 C14 Ru1 71.8(4) . . ?
C13 C14 Ru1 66.9(4) . . ?
C13 C14 C15 116.5(6) . . ?
C18 C14 Ru1 129.4(5) . . ?
C18 C14 C15 123.6(7) . . ?
C18 C14 C13 119.8(7) . . ?
C16 C11 Ru1 68.6(4) . . ?
C12 C11 Ru1 70.5(4) . . ?
C12 C11 C16 115.7(7) . . ?
C17 C11 Ru1 126.0(5) . . ?
C17 C11 C16 122.8(7) . . ?
C17 C11 C12 121.3(7) . . ?
H18 C18 C14 107.1(4) . . ?
C19 C18 C14 113.0(7) . . ?
C19 C18 H18 107.1(5) . . ?
C20 C18 C14 109.6(7) . . ?
C20 C18 H18 107.1(5) . . ?
C20 C18 C19 112.6(7) . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H17a C17 C11 109.5 . . ?
H17b C17 C11 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C11 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 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
Ru1 Cl1 2.4224(18) . ?
Ru1 N1 2.118(5) . ?
Ru1 C1 2.004(6) . ?
Ru1 C16 2.146(6) . ?
Ru1 C15 2.264(6) . ?
Ru1 C13 2.159(6) . ?
Ru1 C12 2.175(7) . ?
Ru1 C14 2.258(6) . ?
Ru1 C11 2.211(7) . ?
O1 C7 1.219(7) . ?
O3 H3a 0.8700 . ?
O3 H3b 0.8701 . ?
N3 C1 1.405(7) . ?
N3 C4 1.406(7) . ?
N3 C3 1.363(7) . ?
N1 C7 1.375(7) . ?
N1 C4 1.355(7) . ?
N4 C3 1.328(7) . ?
N4 C2 1.382(8) . ?
N4 C8 1.467(7) . ?
N2 C7 1.396(8) . ?
N2 C10 1.473(7) . ?
N2 C6 1.383(8) . ?
O2 C6 1.240(7) . ?
C1 C2 1.356(8) . ?
C4 C5 1.351(8) . ?
C3 C9 1.457(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.407(9) . ?
C16 C11 1.409(9) . ?
C2 H2 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.427(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(9) . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.373(10) . ?
C13 C14 1.476(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.360(11) . ?
C14 C18 1.482(10) . ?
C11 C17 1.556(10) . ?
C18 H18 1.0000 . ?
C18 C19 1.462(11) . ?
C18 C20 1.559(11) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
