#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:02:10 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706167.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_7706167
loop_
_publ_author_name
'Gupta, Vijay'
'Laha, Biswajit'
'Khullar, Sadhika'
'Mandal, Sanjay K.'
_publ_section_title
;
 Deciphering supramolecular isomerization in coordination polymers:
 connected molecular squares vs. fused hexagons.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2221
_journal_page_last               2232
_journal_paper_doi               10.1039/d0dt04196c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H32 Mn N3 O5 Si, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C33 H40 Mn N4 O6.5 Si'
_chemical_formula_weight         678.71
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-10 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.39(5)
_cell_angle_beta                 104.09(5)
_cell_angle_gamma                99.42(5)
_cell_formula_units_Z            2
_cell_length_a                   9.18(3)
_cell_length_b                   14.48(5)
_cell_length_c                   14.83(5)
_cell_measurement_reflns_used    901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.79
_cell_measurement_theta_min      2.29
_cell_volume                     1836(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2262
_diffrn_reflns_av_unetI/netI     0.3162
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16394
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.464
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       plate
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.0959
_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)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.3151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2089
_reflns_number_total             6427
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04196c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7706167--7706173.cif.'
_cod_original_cell_volume        1836(10)
_cod_original_formula_sum        'C33 H40 Mn N4 O6.50 Si'
_cod_database_code               7706167
_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.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.957
_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, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C29(H29A,H29B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C33(H33)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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
Mn1 Mn 0.15528(16) 0.14995(12) 0.28233(10) 0.0417(5) Uani 1 1 d . . . . .
Si1 Si 0.6874(3) 0.3421(2) 0.89429(19) 0.0506(9) Uani 1 1 d . . . . .
O1 O 0.3093(7) 0.2018(5) 0.4204(4) 0.0486(18) Uani 1 1 d . . . . .
O2 O 0.3888(8) 0.0702(6) 0.4409(4) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.2934(8) 0.1779(5) 0.1909(5) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.3701(8) 0.0473(6) 0.1412(5) 0.0518(19) Uani 1 1 d . . . . .
O5 O 0.2082(7) 0.0066(5) 0.2637(4) 0.0470(18) Uani 1 1 d . . . . .
H5A H 0.2628 -0.0024 0.3194 0.070 Uiso 1 1 d GR . . . .
H5B H 0.2731 0.0027 0.2273 0.070 Uiso 1 1 d GR . . . .
N1 N -0.0366(9) 0.1000(6) 0.3448(5) 0.047(2) Uani 1 1 d . . . . .
N2 N -0.0823(8) 0.1286(6) 0.1663(5) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.1204(10) 0.2964(7) 0.2828(5) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.3806(10) 0.1546(8) 0.4692(6) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.4588(10) 0.2031(8) 0.5711(6) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.4333(12) 0.2889(8) 0.6161(7) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.3658 0.3203 0.5795 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5000(12) 0.3304(8) 0.7099(7) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.4779 0.3891 0.7375 0.063 Uiso 1 1 calc R . . . .
C5 C 0.5996(11) 0.2881(8) 0.7656(6) 0.044(3) Uani 1 1 d . . . . .
C6 C 0.6317(11) 0.2067(8) 0.7213(6) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.7060 0.1794 0.7578 0.061 Uiso 1 1 calc R . . . .
C7 C 0.5625(10) 0.1604(8) 0.6253(7) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.5855 0.1019 0.5981 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6768(15) 0.4685(8) 0.9192(8) 0.077(4) Uani 1 1 d . . . . .
H8A H 0.7377 0.5034 0.8852 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.7175 0.4962 0.9880 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.5693 0.4737 0.8977 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.8867(11) 0.3245(10) 0.9265(7) 0.074(4) Uani 1 1 d . . . . .
H9A H 0.8863 0.2562 0.9058 0.112 Uiso 1 1 calc GR . . . .
H9B H 0.9312 0.3455 0.9959 0.112 Uiso 1 1 calc GR . . . .
H9C H 0.9483 0.3623 0.8949 0.112 Uiso 1 1 calc GR . . . .
C10 C 0.5850(10) 0.2799(8) 0.9675(7) 0.044(3) Uani 1 1 d . . . . .
C11 C 0.5441(12) 0.3297(9) 1.0438(7) 0.053(3) Uani 1 1 d . . . . .
H11 H 0.5700 0.3980 1.0590 0.063 Uiso 1 1 calc R . . . .
C12 C 0.4691(12) 0.2845(9) 1.0970(7) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.4376 0.3214 1.1456 0.061 Uiso 1 1 calc R . . . .
C13 C 0.4371(11) 0.1843(9) 1.0817(6) 0.048(3) Uani 1 1 d . . . . .
C14 C 0.4750(10) 0.1309(8) 1.0063(6) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.4522 0.0626 0.9929 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5478(10) 0.1802(8) 0.9506(6) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.5728 0.1436 0.8988 0.050 Uiso 1 1 calc R . . . .
C16 C 0.3636(10) 0.1311(9) 0.1421(7) 0.043(3) Uani 1 1 d . . . . .
C17 C -0.0164(13) 0.1059(9) 0.4385(7) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.0843 0.1289 0.4810 0.074 Uiso 1 1 calc R . . . .
C18 C -0.1400(13) 0.0789(9) 0.4754(8) 0.067(4) Uani 1 1 d . . . . .
H18 H -0.1227 0.0822 0.5418 0.080 Uiso 1 1 calc R . . . .
C19 C -0.2815(13) 0.0487(9) 0.4162(8) 0.061(3) Uani 1 1 d . . . . .
H19 H -0.3663 0.0313 0.4403 0.073 Uiso 1 1 calc R . . . .
C20 C -0.3047(12) 0.0427(8) 0.3202(7) 0.058(3) Uani 1 1 d . . . . .
H20 H -0.4052 0.0220 0.2772 0.070 Uiso 1 1 calc R . . . .
C21 C -0.1786(11) 0.0674(7) 0.2877(7) 0.044(3) Uani 1 1 d . . . . .
C22 C -0.1959(11) 0.0529(8) 0.1846(6) 0.050(3) Uani 1 1 d . . . . .
H22A H -0.3016 0.0559 0.1509 0.061 Uiso 1 1 calc R . . . .
H22B H -0.1790 -0.0114 0.1597 0.061 Uiso 1 1 calc R . . . .
C23 C -0.1303(12) 0.2199(8) 0.1817(7) 0.054(3) Uani 1 1 d . . . . .
H23A H -0.1964 0.2176 0.2253 0.065 Uiso 1 1 calc R . . . .
H23B H -0.1945 0.2260 0.1198 0.065 Uiso 1 1 calc R . . . .
C24 C -0.0069(12) 0.3066(9) 0.2212(7) 0.050(3) Uani 1 1 d . . . . .
C25 C -0.0221(16) 0.3955(10) 0.2037(9) 0.070(4) Uani 1 1 d . . . . .
H25 H -0.1123 0.4012 0.1592 0.084 Uiso 1 1 calc R . . . .
C26 C 0.0926(19) 0.4764(11) 0.2504(10) 0.087(4) Uani 1 1 d . . . . .
H26 H 0.0805 0.5381 0.2409 0.105 Uiso 1 1 calc R . . . .
C27 C 0.2236(17) 0.4654(10) 0.3105(11) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.3065 0.5190 0.3417 0.109 Uiso 1 1 calc R . . . .
C28 C 0.2336(13) 0.3756(10) 0.3252(9) 0.070(4) Uani 1 1 d . . . . .
H28 H 0.3251 0.3688 0.3675 0.084 Uiso 1 1 calc R . . . .
C29 C -0.0701(12) 0.1022(8) 0.0676(6) 0.049(3) Uani 1 1 d . . . . .
H29A H 0.0089 0.1522 0.0585 0.059 Uiso 1 1 calc R . . . .
H29B H -0.1697 0.1007 0.0221 0.059 Uiso 1 1 calc R . . . .
C30 C -0.0277(11) 0.0048(8) 0.0447(6) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.0545 -0.0013 0.0991 0.062 Uiso 1 1 calc R . . . .
H30B H -0.1186 -0.0474 0.0344 0.062 Uiso 1 1 calc R . . . .
O6 O 0.7733(14) 0.5601(8) 0.1708(8) 0.112(4) Uani 1 1 d . . . . .
N4 N 0.8545(13) 0.7219(9) 0.2317(9) 0.082(3) Uani 1 1 d . . . . .
C31 C 0.944(2) 0.7130(14) 0.3208(10) 0.143(7) Uani 1 1 d . . . . .
H31A H 1.0514 0.7461 0.3320 0.215 Uiso 1 1 calc GR . . . .
H31B H 0.9397 0.6448 0.3202 0.215 Uiso 1 1 calc GR . . . .
H31C H 0.9041 0.7420 0.3719 0.215 Uiso 1 1 calc GR . . . .
C32 C 0.842(2) 0.8130(13) 0.2169(18) 0.209(13) Uani 1 1 d . . . . .
H32A H 0.7444 0.8262 0.2261 0.313 Uiso 1 1 calc GR . . . .
H32B H 0.8443 0.8154 0.1517 0.313 Uiso 1 1 calc GR . . . .
H32C H 0.9278 0.8614 0.2626 0.313 Uiso 1 1 calc GR . . . .
C33 C 0.7794(15) 0.6404(16) 0.1667(11) 0.096(6) Uani 1 1 d . . . . .
H33 H 0.7217 0.6494 0.1077 0.115 Uiso 1 1 calc R . . . .
O7 O -0.272(3) 0.371(2) 0.4103(11) 0.162(11) Uani 0.5 1 d . . P . .
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'
Mn Mn 0.3368 0.7283 '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'
Si Si 0.0817 0.0704 '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
O1 Mn1 O3 103.8(4) . . ?
O1 Mn1 O5 94.5(3) . . ?
O1 Mn1 N1 90.6(4) . . ?
O1 Mn1 N2 154.0(3) . . ?
O1 Mn1 N3 89.0(3) . . ?
O3 Mn1 O5 86.2(3) . . ?
O3 Mn1 N1 165.5(3) . . ?
O3 Mn1 N2 95.6(4) . . ?
O3 Mn1 N3 84.6(3) . . ?
O5 Mn1 N1 90.8(3) . . ?
O5 Mn1 N2 104.1(3) . . ?
O5 Mn1 N3 170.7(3) . . ?
N1 Mn1 N2 71.4(4) . . ?
N3 Mn1 N1 97.7(3) . . ?
N3 Mn1 N2 75.5(3) . . ?
C5 Si1 C10 111.0(5) . . ?
C8 Si1 C5 109.4(5) . . ?
C8 Si1 C9 113.0(6) . . ?
C8 Si1 C10 108.6(5) . . ?
C9 Si1 C5 108.1(5) . . ?
C9 Si1 C10 106.7(5) . . ?
C1 O1 Mn1 126.7(7) . . ?
C16 O3 Mn1 136.8(8) . . ?
C17 N1 Mn1 123.4(7) . . ?
C21 N1 Mn1 119.2(6) . . ?
C21 N1 C17 117.3(9) . . ?
C22 N2 Mn1 107.9(5) . . ?
C23 N2 Mn1 106.3(6) . . ?
C23 N2 C22 109.1(8) . . ?
C23 N2 C29 110.1(7) . . ?
C29 N2 Mn1 112.4(6) . . ?
C29 N2 C22 110.9(8) . . ?
C24 N3 Mn1 117.7(8) . . ?
C24 N3 C28 117.7(10) . . ?
C28 N3 Mn1 122.9(8) . . ?
O1 C1 O2 125.4(9) . . ?
O1 C1 C2 116.4(10) . . ?
O2 C1 C2 118.2(9) . . ?
C3 C2 C1 123.6(9) . . ?
C3 C2 C7 117.4(9) . . ?
C7 C2 C1 119.0(10) . . ?
C4 C3 C2 123.2(9) . . ?
C3 C4 C5 120.4(10) . . ?
C4 C5 Si1 120.9(8) . . ?
C6 C5 Si1 122.1(7) . . ?
C6 C5 C4 117.0(9) . . ?
C5 C6 C7 124.3(9) . . ?
C2 C7 C6 117.6(10) . . ?
C11 C10 Si1 122.4(9) . . ?
C15 C10 Si1 121.6(7) . . ?
C15 C10 C11 115.9(9) . . ?
C12 C11 C10 122.5(11) . . ?
C11 C12 C13 121.1(9) . . ?
C12 C13 C16 123.3(9) . 1_556 ?
C14 C13 C12 118.7(9) . . ?
C14 C13 C16 117.9(11) . 1_556 ?
C13 C14 C15 118.5(10) . . ?
C10 C15 C14 123.1(9) . . ?
O3 C16 C13 115.3(11) . 1_554 ?
O4 C16 O3 123.8(10) . . ?
O4 C16 C13 120.9(9) . 1_554 ?
N1 C17 C18 121.8(10) . . ?
C19 C18 C17 119.2(10) . . ?
C18 C19 C20 119.9(10) . . ?
C19 C20 C21 118.3(10) . . ?
N1 C21 C20 123.4(9) . . ?
N1 C21 C22 116.3(9) . . ?
C20 C21 C22 120.2(10) . . ?
C21 C22 N2 110.1(8) . . ?
N2 C23 C24 116.3(9) . . ?
N3 C24 C23 115.6(10) . . ?
N3 C24 C25 120.9(11) . . ?
C25 C24 C23 123.3(11) . . ?
C24 C25 C26 120.5(13) . . ?
C27 C26 C25 118.4(14) . . ?
C26 C27 C28 118.8(14) . . ?
N3 C28 C27 123.6(12) . . ?
N2 C29 C30 113.1(7) . . ?
C30 C30 C29 110.0(10) 2 . ?
C32 N4 C31 119.5(16) . . ?
C33 N4 C31 117.3(14) . . ?
C33 N4 C32 123.1(17) . . ?
O6 C33 N4 130.6(17) . . ?
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
Mn1 O1 2.109(8) . ?
Mn1 O3 2.116(8) . ?
Mn1 O5 2.193(9) . ?
Mn1 N1 2.259(9) . ?
Mn1 N2 2.361(9) . ?
Mn1 N3 2.195(11) . ?
Si1 C5 1.847(11) . ?
Si1 C8 1.824(13) . ?
Si1 C9 1.847(11) . ?
Si1 C10 1.856(11) . ?
O1 C1 1.230(11) . ?
O2 C1 1.239(12) . ?
O3 C16 1.261(11) . ?
O4 C16 1.223(12) . ?
N1 C17 1.341(12) . ?
N1 C21 1.324(13) . ?
N2 C22 1.495(12) . ?
N2 C23 1.458(13) . ?
N2 C29 1.481(11) . ?
N3 C24 1.344(12) . ?
N3 C28 1.350(14) . ?
C1 C2 1.489(14) . ?
C2 C3 1.385(14) . ?
C2 C7 1.390(12) . ?
C3 C4 1.355(14) . ?
C4 C5 1.375(13) . ?
C5 C6 1.355(14) . ?
C6 C7 1.399(14) . ?
C10 C11 1.394(13) . ?
C10 C15 1.390(14) . ?
C11 C12 1.353(13) . ?
C12 C13 1.397(15) . ?
C13 C14 1.391(13) . ?
C13 C16 1.492(14) 1_556 ?
C14 C15 1.401(12) . ?
C16 C13 1.491(13) 1_554 ?
C17 C18 1.405(14) . ?
C18 C19 1.331(15) . ?
C19 C20 1.372(14) . ?
C20 C21 1.378(13) . ?
C21 C22 1.472(13) . ?
C23 C24 1.466(15) . ?
C24 C25 1.381(15) . ?
C25 C26 1.382(18) . ?
C26 C27 1.362(18) . ?
C27 C28 1.370(17) . ?
C29 C30 1.526(14) . ?
C30 C30 1.522(17) 2 ?
O6 C33 1.170(19) . ?
N4 C31 1.419(17) . ?
N4 C32 1.394(18) . ?
N4 C33 1.340(19) . ?
