#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:51:35 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243292.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_7243292
loop_
_publ_author_name
'Bebić, Nikol'
'Topić, Edi'
'Mandarić, Mirna'
'Hrenar, Tomica'
'Vrdoljak, Višnja'
_publ_section_title
;
 Extending the structural landscape of Mo(vi) hydrazonato
 inorganic--organic POM-hybrids: an experimental and computational study
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6349
_journal_page_last               6358
_journal_paper_doi               10.1039/D1CE00861G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Mo6 O19, 2(C13 H12 Mo N3 O6)'
_chemical_formula_sum            'C26 H24 Mo8 N6 O31'
_chemical_formula_weight         1684.03
_chemical_name_systematic
'bis((aquo)-dioxo-(N-(2-oxy-3-hydroxybenzylidene)isonicotinylhydrazonato)-molybdenum(vi)) hexamolybdate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-15 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.706(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6794(2)
_cell_length_b                   9.3605(3)
_cell_length_c                   29.2326(9)
_cell_measurement_reflns_used    7205
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.7240
_cell_measurement_theta_min      4.4030
_cell_volume                     2101.30(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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      150.0
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00 108.00   1.00   30.00    --   28.19 179.00  90.00   62
  2  ω    -20.00  12.00   1.00   30.00    --   28.19  19.00 -60.00   32
  3  ω   -101.00 -24.00   1.00   30.00    --  -31.15 -37.00-120.00   77
  4  ω     19.00  45.00   1.00   30.00    --   28.19 -57.00  30.00   26
  5  ω    -53.00 -26.00   1.00   30.00    --  -31.15 -57.00   0.00   27
  6  ω   -102.00 -56.00   1.00   30.00    --  -31.15 -57.00   0.00   46
  7  ω     80.00 106.00   1.00   30.00    --   28.19-179.00  30.00   26
  8  ω      0.00  35.00   1.00   30.00    --  -31.15 -19.00 -90.00   35
  9  ω    -81.00 -28.00   1.00   30.00    --  -31.15 -19.00 -90.00   53
 10  ω     38.00  69.00   1.00   30.00    --   28.19 179.00-120.00   31
 11  ω     42.00  77.00   1.00   30.00    --   28.19 179.00 -30.00   35
 12  ω    -85.00 -39.00   1.00   30.00    --  -31.15-179.00   0.00   46
 13  ω    -56.00  -2.00   1.00   30.00    --  -31.15 -77.00   0.00   54
 14  ω   -109.00 -81.00   1.00   30.00    --  -31.15-179.00  30.00   28
 15  ω    -87.00 -38.00   1.00   30.00    --  -31.15-179.00 -60.00   49
 16  ω    -35.00  -8.00   1.00   30.00    --  -31.15 -57.00  30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31071
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.737
_diffrn_reflns_theta_min         4.026
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_description       prism
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.887
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0525
_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)+(0.0287P)²+6.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5238
_reflns_number_total             7112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00861g3.cif
_cod_data_source_block           exp_5000_autored
_cod_depositor_comments
'Adding full bibliography for 7243285--7243294.cif.'
_cod_database_code               7243292
_shelx_shelxl_version_number     2018/3
_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   0.889
_shelx_estimated_absorpt_t_min   0.713
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H) groups
2. Restrained distances
 N3-H3
 0.82 with sigma of 0.02
 O6-H6A
 0.82 with sigma of 0.02
 O6-H6B
 0.82 with sigma of 0.02
 O5-H5
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C7(H7), C11(H11), C5(H5A), C10(H10), C6(H6), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
Mo3 Mo -0.13728(6) 1.02307(4) 0.42960(2) 0.01572(10) Uani 1 1 d . . . . .
Mo2 Mo 0.09984(6) 0.77664(5) 0.47838(2) 0.01992(11) Uani 1 1 d . . . . .
Mo1 Mo 0.68902(6) 0.00292(4) 0.69855(2) 0.01825(10) Uani 1 1 d . . . . .
Mo4 Mo 0.24973(6) 1.10272(5) 0.46938(2) 0.02108(11) Uani 1 1 d . . . . .
O10 O 0.000000 1.000000 0.500000 0.0125(9) Uani 1 2 d S T P . .
O7 O 0.1833(5) 0.7945(3) 0.53970(12) 0.0173(7) Uani 1 1 d . . . . .
O15 O -0.3065(5) 0.9371(4) 0.46477(12) 0.0202(8) Uani 1 1 d . . . . .
O9 O 0.2885(5) 0.9046(4) 0.46060(12) 0.0199(7) Uani 1 1 d . . . . .
O14 O 0.0985(5) 1.1117(4) 0.42044(12) 0.0196(7) Uani 1 1 d . . . . .
O13 O -0.0159(5) 0.8467(3) 0.42381(11) 0.0180(7) Uani 1 1 d . . . . .
O11 O -0.1231(5) 0.7359(4) 0.50275(13) 0.0209(8) Uani 1 1 d . . . . .
O2 O 0.5950(5) 0.1563(4) 0.65797(12) 0.0208(8) Uani 1 1 d . . . . .
O1 O 0.7258(5) -0.0632(4) 0.75979(12) 0.0210(8) Uani 1 1 d . . . . .
O16 O -0.2303(5) 1.0459(4) 0.37798(13) 0.0235(8) Uani 1 1 d . . . . .
O6 O 0.4204(5) 0.0617(4) 0.73239(15) 0.0269(9) Uani 1 1 d D . . . .
O5 O 0.8472(5) -0.2601(4) 0.81526(14) 0.0257(9) Uani 1 1 d D . . . .
O3 O 0.8979(5) 0.0028(4) 0.67918(14) 0.0276(9) Uani 1 1 d . . . . .
O4 O 0.5901(6) -0.1401(4) 0.67451(15) 0.0328(10) Uani 1 1 d . . . . .
O8 O 0.1773(6) 0.6159(4) 0.46232(14) 0.0302(10) Uani 1 1 d . . . . .
N2 N 0.6692(6) 0.3339(4) 0.70889(14) 0.0164(8) Uani 1 1 d . . . . .
N1 N 0.7326(5) 0.2162(4) 0.73299(14) 0.0159(8) Uani 1 1 d . . . . .
N3 N 0.3621(6) 0.5747(4) 0.57968(15) 0.0192(9) Uani 1 1 d D . . . .
O12 O 0.4322(5) 1.1835(5) 0.45096(15) 0.0329(10) Uani 1 1 d . . . . .
C9 C 0.5237(6) 0.3932(5) 0.63815(16) 0.0140(9) Uani 1 1 d . . . . .
C8 C 0.6021(6) 0.2910(5) 0.67066(17) 0.0158(9) Uani 1 1 d . . . . .
C3 C 0.8994(7) -0.1216(5) 0.82263(18) 0.0184(10) Uani 1 1 d . . . . .
C2 C 0.8368(6) -0.0187(5) 0.79240(17) 0.0157(9) Uani 1 1 d . . . . .
C13 C 0.5127(7) 0.5382(5) 0.64826(17) 0.0170(10) Uani 1 1 d . . . . .
H13 H 0.562340 0.574566 0.675593 0.020 Uiso 1 1 calc R . . . .
C1 C 0.8820(7) 0.1266(5) 0.79902(16) 0.0163(9) Uani 1 1 d . . . . .
C12 C 0.4296(7) 0.6286(5) 0.61835(17) 0.0181(10) Uani 1 1 d . . . . .
H12 H 0.420027 0.727656 0.624947 0.022 Uiso 1 1 calc R . . . .
C7 C 0.8165(7) 0.2396(5) 0.77005(17) 0.0175(10) Uani 1 1 d . . . . .
H7 H 0.836583 0.335822 0.778913 0.021 Uiso 1 1 calc R . . . .
C11 C 0.3725(7) 0.4370(5) 0.56841(18) 0.0201(10) Uani 1 1 d . . . . .
H11 H 0.322958 0.404130 0.540626 0.024 Uiso 1 1 calc R . . . .
C5 C 1.0476(7) 0.0622(6) 0.86581(18) 0.0205(10) Uani 1 1 d . . . . .
H5A H 1.118592 0.088536 0.890956 0.025 Uiso 1 1 calc R . . . .
C10 C 0.4551(7) 0.3427(5) 0.59703(18) 0.0204(11) Uani 1 1 d . . . . .
H10 H 0.465485 0.244709 0.588998 0.024 Uiso 1 1 calc R . . . .
C6 C 0.9873(7) 0.1649(6) 0.83605(17) 0.0198(10) Uani 1 1 d . . . . .
H6 H 1.017341 0.262261 0.840678 0.024 Uiso 1 1 calc R . . . .
C4 C 1.0037(7) -0.0806(6) 0.85876(18) 0.0210(11) Uani 1 1 d . . . . .
H4 H 1.046245 -0.151146 0.879204 0.025 Uiso 1 1 calc R . . . .
H3 H 0.309(7) 0.630(5) 0.5630(17) 0.025 Uiso 1 1 d DR . . . .
H6A H 0.340(6) 0.116(5) 0.727(2) 0.025 Uiso 1 1 d DR . . . .
H6B H 0.384(8) -0.003(5) 0.7487(17) 0.025 Uiso 1 1 d DR . . . .
H5 H 0.884(8) -0.320(5) 0.8329(16) 0.025 Uiso 1 1 d DR . . . .
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'
Mo Mo -1.6832 0.6857 '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'
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
O7 Mo3 O10 75.97(10) 3_576 . ?
O7 Mo3 O14 82.05(15) 3_576 . ?
O15 Mo3 O10 77.70(11) . . ?
O15 Mo3 O7 90.00(15) . 3_576 ?
O15 Mo3 O14 152.82(15) . . ?
O15 Mo3 O13 90.83(16) . . ?
O14 Mo3 O10 75.17(10) . . ?
O13 Mo3 O10 76.96(10) . . ?
O13 Mo3 O7 152.08(14) . 3_576 ?
O13 Mo3 O14 84.58(15) . . ?
O16 Mo3 O10 177.35(14) . . ?
O16 Mo3 O7 102.87(16) . 3_576 ?
O16 Mo3 O15 104.74(18) . . ?
O16 Mo3 O14 102.36(17) . . ?
O16 Mo3 O13 103.89(16) . . ?
O7 Mo2 O10 77.15(10) . . ?
O7 Mo2 O9 86.79(15) . . ?
O7 Mo2 O13 153.60(14) . . ?
O9 Mo2 O10 76.24(10) . . ?
O13 Mo2 O10 76.52(10) . . ?
O13 Mo2 O9 85.19(15) . . ?
O11 Mo2 O10 77.37(10) . . ?
O11 Mo2 O7 88.38(16) . . ?
O11 Mo2 O9 153.58(15) . . ?
O11 Mo2 O13 87.72(16) . . ?
O8 Mo2 O10 178.58(16) . . ?
O8 Mo2 O7 102.67(17) . . ?
O8 Mo2 O9 102.36(19) . . ?
O8 Mo2 O13 103.61(16) . . ?
O8 Mo2 O11 104.04(19) . . ?
O2 Mo1 O6 76.26(15) . . ?
O2 Mo1 N1 71.65(14) . . ?
O1 Mo1 O2 147.29(15) . . ?
O1 Mo1 O6 79.38(15) . . ?
O1 Mo1 N1 81.16(14) . . ?
O3 Mo1 O2 98.40(18) . . ?
O3 Mo1 O1 99.64(18) . . ?
O3 Mo1 O6 165.15(17) . . ?
O3 Mo1 N1 90.42(17) . . ?
O4 Mo1 O2 99.03(16) . . ?
O4 Mo1 O1 101.61(17) . . ?
O4 Mo1 O6 88.01(19) . . ?
O4 Mo1 O3 106.6(2) . . ?
O4 Mo1 N1 161.84(19) . . ?
N1 Mo1 O6 74.77(15) . . ?
O15 Mo4 O10 74.73(11) 3_576 . ?
O9 Mo4 O10 77.04(11) . . ?
O9 Mo4 O15 85.04(15) . 3_576 ?
O9 Mo4 O11 151.99(16) . 3_576 ?
O14 Mo4 O10 78.24(11) . . ?
O14 Mo4 O15 152.76(16) . 3_576 ?
O14 Mo4 O9 92.20(15) . . ?
O14 Mo4 O11 88.55(15) . 3_576 ?
O11 Mo4 O10 75.71(11) 3_576 . ?
O11 Mo4 O15 81.68(15) 3_576 3_576 ?
O12 Mo4 O10 175.71(16) . . ?
O12 Mo4 O15 101.89(18) . 3_576 ?
O12 Mo4 O9 105.50(19) . . ?
O12 Mo4 O14 104.95(18) . . ?
O12 Mo4 O11 101.32(19) . 3_576 ?
Mo3 O10 Mo3 180.0 3_576 . ?
Mo2 O10 Mo3 90.386(15) 3_576 . ?
Mo2 O10 Mo3 89.615(15) . . ?
Mo2 O10 Mo3 90.384(15) . 3_576 ?
Mo2 O10 Mo3 89.615(15) 3_576 3_576 ?
Mo2 O10 Mo2 180.0 . 3_576 ?
Mo2 O10 Mo4 90.172(18) . 3_576 ?
Mo2 O10 Mo4 89.828(18) 3_576 3_576 ?
Mo2 O10 Mo4 89.828(18) . . ?
Mo2 O10 Mo4 90.172(18) 3_576 . ?
Mo4 O10 Mo3 90.130(16) 3_576 . ?
Mo4 O10 Mo3 90.131(16) . 3_576 ?
Mo4 O10 Mo3 89.871(16) 3_576 3_576 ?
Mo4 O10 Mo3 89.867(16) . . ?
Mo4 O10 Mo4 180.0 3_576 . ?
Mo2 O7 Mo3 116.37(16) . 3_576 ?
Mo3 O15 Mo4 117.43(18) . 3_576 ?
Mo4 O9 Mo2 116.71(18) . . ?
Mo4 O14 Mo3 116.59(17) . . ?
Mo3 O13 Mo2 116.46(17) . . ?
Mo2 O11 Mo4 116.42(17) . 3_576 ?
C8 O2 Mo1 120.3(3) . . ?
C2 O1 Mo1 131.1(3) . . ?
C8 N2 N1 109.4(4) . . ?
N2 N1 Mo1 114.8(3) . . ?
C7 N1 Mo1 127.1(3) . . ?
C7 N1 N2 118.0(4) . . ?
C11 N3 C12 123.2(4) . . ?
C13 C9 C8 121.3(4) . . ?
C13 C9 C10 119.3(4) . . ?
C10 C9 C8 119.4(4) . . ?
O2 C8 C9 114.9(4) . . ?
N2 C8 O2 123.9(4) . . ?
N2 C8 C9 121.2(4) . . ?
O5 C3 C2 116.8(5) . . ?
O5 C3 C4 123.5(4) . . ?
C4 C3 C2 119.6(5) . . ?
O1 C2 C3 117.1(4) . . ?
O1 C2 C1 123.3(4) . . ?
C3 C2 C1 119.4(5) . . ?
C12 C13 C9 119.5(4) . . ?
C2 C1 C7 122.4(4) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 C7 118.0(4) . . ?
N3 C12 C13 119.1(4) . . ?
N1 C7 C1 123.2(4) . . ?
N3 C11 C10 119.9(5) . . ?
C6 C5 C4 119.5(5) . . ?
C11 C10 C9 118.9(5) . . ?
C5 C6 C1 120.4(5) . . ?
C3 C4 C5 121.4(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
Mo3 O10 2.3271(4) . ?
Mo3 O7 1.961(3) 3_576 ?
Mo3 O15 1.838(4) . ?
Mo3 O14 2.008(4) . ?
Mo3 O13 1.903(3) . ?
Mo3 O16 1.687(4) . ?
Mo2 O10 2.3138(4) . ?
Mo2 O7 1.914(3) . ?
Mo2 O9 1.948(4) . ?
Mo2 O13 1.944(3) . ?
Mo2 O11 1.890(4) . ?
Mo2 O8 1.684(4) . ?
Mo1 O2 2.000(3) . ?
Mo1 O1 1.916(4) . ?
Mo1 O6 2.348(4) . ?
Mo1 O3 1.699(4) . ?
Mo1 O4 1.693(4) . ?
Mo1 N1 2.261(4) . ?
Mo4 O10 2.3207(5) . ?
Mo4 O15 2.011(4) 3_576 ?
Mo4 O9 1.895(3) . ?
Mo4 O14 1.849(3) . ?
Mo4 O11 1.971(4) 3_576 ?
Mo4 O12 1.678(4) . ?
O2 C8 1.316(5) . ?
O1 C2 1.348(6) . ?
O5 C3 1.374(6) . ?
N2 N1 1.397(5) . ?
N2 C8 1.297(6) . ?
N1 C7 1.282(6) . ?
N3 C12 1.344(6) . ?
N3 C11 1.333(6) . ?
C9 C8 1.479(6) . ?
C9 C13 1.392(6) . ?
C9 C10 1.397(7) . ?
C3 C2 1.395(6) . ?
C3 C4 1.383(7) . ?
C2 C1 1.417(7) . ?
C13 C12 1.376(6) . ?
C1 C7 1.447(6) . ?
C1 C6 1.401(7) . ?
C11 C10 1.374(7) . ?
C5 C6 1.378(7) . ?
C5 C4 1.394(7) . ?
