#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:03:36 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567563.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_1567563
loop_
_publ_author_name
'Gong, Huihua'
'Cui, Tianhua'
'Liu, Zheyuan'
'Zheng, Yanling'
'Zheng, Xueli'
'Fu, Haiyan'
'Yuan, Maolin'
'Chen, Hua'
'Xu, Jiaqi'
'Li, Ruixiang'
_publ_section_title
;
 Nitrogen--nitrogen-functionalized N-heterocyclic carbene ruthenium(ii)
 complexes realized efficient CO2 hydrogenation to formate
;
_journal_issue                   20
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6213
_journal_page_last               6218
_journal_paper_doi               10.1039/D2CY00741J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C32 H34 N4 O P Ru, B F4'
_chemical_formula_sum            'C32 H34 B F4 N4 O P Ru'
_chemical_formula_weight         709.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.261(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8555(5)
_cell_length_b                   10.37049(19)
_cell_length_c                   18.2838(5)
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7940
_cell_measurement_theta_min      3.5940
_cell_volume                     3176.13(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   18.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00    3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -38.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -84.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773    0.0000   60.0000 134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0211180000
_diffrn_orient_matrix_UB_12      0.0252743000
_diffrn_orient_matrix_UB_13      0.0375602000
_diffrn_orient_matrix_UB_21      -0.0319009000
_diffrn_orient_matrix_UB_22      -0.0178896000
_diffrn_orient_matrix_UB_23      0.0126016000
_diffrn_orient_matrix_UB_31      0.0181200000
_diffrn_orient_matrix_UB_32      -0.0609926000
_diffrn_orient_matrix_UB_33      0.0118919000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16126
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.209
_diffrn_reflns_theta_min         2.996
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0427
_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)+(0.0437P)²+2.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5681
_reflns_number_total             7329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy00741j2.cif
_cod_data_source_block           210311_s2_ghh
_cod_depositor_comments
'Adding full bibliography for 1567562--1567564.cif.'
_cod_original_cell_volume        3176.11(14)
_cod_database_code               1567563
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         c12h12n2o3cl1ru1
_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.
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.74823(2) 0.71111(2) 0.42071(2) 0.03492(9) Uani 1 1 d . . . . .
H H 0.7099(19) 0.601(3) 0.4466(18) 0.053(9) Uiso 1 1 d . . . . .
P1 P 0.64543(4) 0.82445(7) 0.44767(4) 0.03368(17) Uani 1 1 d . . . . .
O1 O 0.63803(18) 0.6621(3) 0.25825(15) 0.0790(9) Uani 1 1 d . . . . .
N1 N 0.82919(14) 0.7361(2) 0.53768(15) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.82872(17) 0.8750(3) 0.40794(17) 0.0518(7) Uani 1 1 d . . . . .
N3 N 0.90631(16) 0.5987(3) 0.41351(16) 0.0487(7) Uani 1 1 d . . . . .
N4 N 0.81938(18) 0.4491(3) 0.38935(16) 0.0528(7) Uani 1 1 d . . . . .
C1 C 0.8367(2) 0.6527(3) 0.59654(19) 0.0478(8) Uani 1 1 d . . . . .
H1 H 0.805357 0.578710 0.586391 0.057 Uiso 1 1 calc R . . . .
C2 C 0.8891(2) 0.6735(4) 0.6710(2) 0.0672(11) Uani 1 1 d . . . . .
H2 H 0.892556 0.614870 0.710535 0.081 Uiso 1 1 calc R . . . .
C3 C 0.9357(2) 0.7803(5) 0.6861(3) 0.0742(12) Uani 1 1 d . . . . .
H3 H 0.971388 0.795757 0.736134 0.089 Uiso 1 1 calc R . . . .
C4 C 0.9299(2) 0.8653(4) 0.6270(3) 0.0696(11) Uani 1 1 d . . . . .
H4 H 0.961922 0.938551 0.636535 0.084 Uiso 1 1 calc R . . . .
C5 C 0.87595(19) 0.8416(3) 0.5528(2) 0.0480(8) Uani 1 1 d . . . . .
C6 C 0.8614(2) 0.9354(3) 0.4865(2) 0.0622(10) Uani 1 1 d . . . . .
H6A H 0.824443 1.001082 0.490737 0.075 Uiso 1 1 calc R . . . .
H6B H 0.911366 0.977882 0.491460 0.075 Uiso 1 1 calc R . . . .
C7 C 0.7855(3) 0.9767(4) 0.3515(3) 0.0813(14) Uani 1 1 d . . . . .
H7A H 0.760238 0.938663 0.301032 0.122 Uiso 1 1 calc GR . . . .
H7B H 0.822714 1.041360 0.348287 0.122 Uiso 1 1 calc GR . . . .
H7C H 0.745735 1.015502 0.368761 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.8940(2) 0.8302(4) 0.3816(3) 0.0657(11) Uani 1 1 d . . . . .
H8A H 0.927929 0.903367 0.381746 0.079 Uiso 1 1 calc R . . . .
H8B H 0.870664 0.800729 0.328116 0.079 Uiso 1 1 calc R . . . .
C9 C 0.9455(2) 0.7240(3) 0.4291(3) 0.0628(10) Uani 1 1 d . . . . .
H9A H 0.994643 0.719840 0.417824 0.075 Uiso 1 1 calc R . . . .
H9B H 0.959276 0.744082 0.484053 0.075 Uiso 1 1 calc R . . . .
C10 C 0.82917(19) 0.5772(3) 0.40614(17) 0.0418(7) Uani 1 1 d . . . . .
C11 C 0.9438(2) 0.4872(4) 0.4025(2) 0.0618(10) Uani 1 1 d . . . . .
H11 H 0.996529 0.479027 0.405229 0.074 Uiso 1 1 calc R . . . .
C12 C 0.8894(3) 0.3945(4) 0.3872(2) 0.0646(10) Uani 1 1 d . . . . .
H12 H 0.896855 0.308573 0.376977 0.077 Uiso 1 1 calc R . . . .
C13 C 0.7468(2) 0.3756(4) 0.3765(3) 0.0708(11) Uani 1 1 d . . . . .
H13A H 0.737143 0.367160 0.424810 0.106 Uiso 1 1 calc GR . . . .
H13B H 0.752468 0.291491 0.357107 0.106 Uiso 1 1 calc GR . . . .
H13C H 0.702628 0.419425 0.339158 0.106 Uiso 1 1 calc GR . . . .
C14 C 0.66478(17) 0.8486(3) 0.55212(16) 0.0382(7) Uani 1 1 d . . . . .
C15 C 0.72196(19) 0.9362(3) 0.59510(18) 0.0457(7) Uani 1 1 d . . . . .
H15 H 0.748588 0.986752 0.569917 0.055 Uiso 1 1 calc R . . . .
C16 C 0.7401(2) 0.9496(4) 0.6747(2) 0.0588(9) Uani 1 1 d . . . . .
H16 H 0.777514 1.010339 0.702299 0.071 Uiso 1 1 calc R . . . .
C17 C 0.7026(2) 0.8731(5) 0.7128(2) 0.0719(12) Uani 1 1 d . . . . .
H17 H 0.714928 0.881253 0.766322 0.086 Uiso 1 1 calc R . . . .
C18 C 0.6472(3) 0.7849(5) 0.6717(2) 0.0872(16) Uani 1 1 d . . . . .
H18 H 0.622228 0.732553 0.697641 0.105 Uiso 1 1 calc R . . . .
C19 C 0.6279(2) 0.7726(4) 0.5919(2) 0.0676(11) Uani 1 1 d . . . . .
H19 H 0.589685 0.712578 0.564709 0.081 Uiso 1 1 calc R . . . .
C20 C 0.61278(18) 0.9833(3) 0.40323(17) 0.0381(7) Uani 1 1 d . . . . .
C21 C 0.6133(2) 1.0952(3) 0.4437(2) 0.0542(9) Uani 1 1 d . . . . .
H21 H 0.631733 1.093361 0.497885 0.065 Uiso 1 1 calc R . . . .
C22 C 0.5869(3) 1.2109(3) 0.4053(2) 0.0674(11) Uani 1 1 d . . . . .
H22 H 0.588466 1.285703 0.433795 0.081 Uiso 1 1 calc R . . . .
C23 C 0.5586(3) 1.2152(4) 0.3259(3) 0.0694(12) Uani 1 1 d . . . . .
H23 H 0.540849 1.292772 0.300206 0.083 Uiso 1 1 calc R . . . .
C24 C 0.5565(3) 1.1057(4) 0.2844(2) 0.0689(11) Uani 1 1 d . . . . .
H24 H 0.536236 1.108293 0.230238 0.083 Uiso 1 1 calc R . . . .
C25 C 0.5842(2) 0.9908(3) 0.3221(2) 0.0590(10) Uani 1 1 d . . . . .
H25 H 0.583722 0.917218 0.292896 0.071 Uiso 1 1 calc R . . . .
C26 C 0.54842(17) 0.7402(3) 0.41599(16) 0.0375(6) Uani 1 1 d . . . . .
C27 C 0.5435(2) 0.6077(3) 0.4062(2) 0.0541(9) Uani 1 1 d . . . . .
H27 H 0.589585 0.560411 0.412639 0.065 Uiso 1 1 calc R . . . .
C28 C 0.4709(2) 0.5446(4) 0.3870(2) 0.0670(11) Uani 1 1 d . . . . .
H28 H 0.468851 0.455503 0.380710 0.080 Uiso 1 1 calc R . . . .
C29 C 0.4027(2) 0.6113(4) 0.3774(2) 0.0607(10) Uani 1 1 d . . . . .
H29 H 0.354316 0.567951 0.365538 0.073 Uiso 1 1 calc R . . . .
C30 C 0.4054(2) 0.7434(4) 0.3851(2) 0.0612(10) Uani 1 1 d . . . . .
H30 H 0.358710 0.789666 0.377495 0.073 Uiso 1 1 calc R . . . .
C31 C 0.4778(2) 0.8075(3) 0.4043(2) 0.0512(8) Uani 1 1 d . . . . .
H31 H 0.479129 0.896780 0.409490 0.061 Uiso 1 1 calc R . . . .
C32 C 0.6807(2) 0.6832(3) 0.3212(2) 0.0481(8) Uani 1 1 d . . . . .
F1 F 0.10936(18) 0.6291(3) 0.3881(2) 0.1400(14) Uani 1 1 d . . . . .
F2 F 0.1487(3) 0.7868(3) 0.4694(2) 0.1543(16) Uani 1 1 d . . . . .
F3 F 0.2196(2) 0.7261(6) 0.4014(3) 0.206(2) Uani 1 1 d . . . . .
F4 F 0.1027(4) 0.8230(4) 0.3473(3) 0.189(2) Uani 1 1 d . . . . .
B1 B 0.1463(3) 0.7390(5) 0.4011(3) 0.0660(13) Uani 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 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
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 P1 92.05(7) . . ?
N1 Ru1 N2 77.38(10) . . ?
N2 Ru1 P1 102.22(7) . . ?
C10 Ru1 P1 167.64(9) . . ?
C10 Ru1 N1 87.15(10) . . ?
C10 Ru1 N2 89.66(11) . . ?
C32 Ru1 P1 89.65(10) . . ?
C32 Ru1 N1 177.73(12) . . ?
C32 Ru1 N2 103.73(13) . . ?
C32 Ru1 C10 90.86(13) . . ?
C14 P1 Ru1 113.79(10) . . ?
C14 P1 C20 104.71(14) . . ?
C14 P1 C26 102.06(13) . . ?
C20 P1 Ru1 120.13(10) . . ?
C20 P1 C26 99.57(14) . . ?
C26 P1 Ru1 114.21(10) . . ?
C1 N1 Ru1 124.4(2) . . ?
C5 N1 Ru1 117.4(2) . . ?
C5 N1 C1 118.3(3) . . ?
C6 N2 Ru1 105.34(18) . . ?
C6 N2 C7 107.8(3) . . ?
C7 N2 Ru1 113.8(2) . . ?
C8 N2 Ru1 113.1(2) . . ?
C8 N2 C6 110.8(3) . . ?
C8 N2 C7 105.9(3) . . ?
C10 N3 C9 124.7(3) . . ?
C10 N3 C11 111.9(3) . . ?
C11 N3 C9 123.4(3) . . ?
C10 N4 C12 111.0(3) . . ?
C10 N4 C13 125.9(3) . . ?
C12 N4 C13 123.1(3) . . ?
N1 C1 C2 122.3(3) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 119.5(4) . . ?
C3 C4 C5 119.6(4) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C5 113.9(3) . . ?
N2 C8 C9 115.7(3) . . ?
N3 C9 C8 112.6(3) . . ?
N3 C10 Ru1 127.1(2) . . ?
N3 C10 N4 103.3(3) . . ?
N4 C10 Ru1 129.6(2) . . ?
C12 C11 N3 106.3(3) . . ?
C11 C12 N4 107.5(3) . . ?
C15 C14 P1 120.9(2) . . ?
C19 C14 P1 121.1(3) . . ?
C19 C14 C15 117.7(3) . . ?
C16 C15 C14 121.3(3) . . ?
C17 C16 C15 119.8(3) . . ?
C18 C17 C16 119.7(4) . . ?
C17 C18 C19 120.7(4) . . ?
C18 C19 C14 120.7(4) . . ?
C21 C20 P1 125.2(2) . . ?
C21 C20 C25 117.2(3) . . ?
C25 C20 P1 117.6(2) . . ?
C20 C21 C22 121.3(3) . . ?
C23 C22 C21 120.2(3) . . ?
C24 C23 C22 119.7(3) . . ?
C23 C24 C25 120.5(4) . . ?
C24 C25 C20 121.0(3) . . ?
C27 C26 P1 121.4(2) . . ?
C27 C26 C31 117.7(3) . . ?
C31 C26 P1 120.8(2) . . ?
C28 C27 C26 121.0(3) . . ?
C29 C28 C27 120.7(4) . . ?
C28 C29 C30 119.7(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 C26 120.9(3) . . ?
O1 C32 Ru1 178.2(3) . . ?
F1 B1 F2 110.3(5) . . ?
F1 B1 F3 110.8(5) . . ?
F1 B1 F4 107.9(5) . . ?
F2 B1 F4 105.5(4) . . ?
F3 B1 F2 109.0(5) . . ?
F3 B1 F4 113.2(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 P1 2.3707(8) . ?
Ru1 N1 2.142(3) . ?
Ru1 N2 2.289(3) . ?
Ru1 C10 2.087(3) . ?
Ru1 C32 1.824(4) . ?
P1 C14 1.836(3) . ?
P1 C20 1.840(3) . ?
P1 C26 1.845(3) . ?
O1 C32 1.161(4) . ?
N1 C1 1.351(4) . ?
N1 C5 1.345(4) . ?
N2 C6 1.489(5) . ?
N2 C7 1.490(5) . ?
N2 C8 1.482(4) . ?
N3 C9 1.457(4) . ?
N3 C10 1.355(4) . ?
N3 C11 1.385(4) . ?
N4 C10 1.362(4) . ?
N4 C12 1.384(4) . ?
N4 C13 1.452(5) . ?
C1 C2 1.376(5) . ?
C2 C3 1.355(6) . ?
C3 C4 1.371(6) . ?
C4 C5 1.387(5) . ?
C5 C6 1.506(5) . ?
C8 C9 1.503(5) . ?
C11 C12 1.326(5) . ?
C14 C15 1.389(4) . ?
C14 C19 1.384(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.373(5) . ?
C17 C18 1.365(6) . ?
C18 C19 1.384(5) . ?
C20 C21 1.374(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.388(5) . ?
C22 C23 1.362(5) . ?
C23 C24 1.358(5) . ?
C24 C25 1.379(5) . ?
C26 C27 1.384(4) . ?
C26 C31 1.393(4) . ?
C27 C28 1.384(5) . ?
C28 C29 1.359(5) . ?
C29 C30 1.376(5) . ?
C30 C31 1.385(5) . ?
F1 B1 1.297(5) . ?
F2 B1 1.331(6) . ?
F3 B1 1.314(6) . ?
F4 B1 1.343(6) . ?
