#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:15:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235967.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_7235967
loop_
_publ_author_name
'Alexandru, Maria-Gabriela'
'Visinescu, Diana'
'Marino, Nadia'
'de Munno, Giovanni'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 {CoIIIMnIII}ncorrugated chains based on heteroleptic cyanido
 metalloligands
;
_journal_issue                   116
_journal_name_full               'RSC Advances'
_journal_page_first              95410
_journal_paper_doi               10.1039/C5RA16307B
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C34 H26 Co Mn N8 O2'
_chemical_formula_sum            'C34 H26 Co Mn N8 O2'
_chemical_formula_weight         692.50
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.201(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.206(3)
_cell_length_b                   12.307(3)
_cell_length_c                   20.386(5)
_cell_measurement_reflns_used    8229
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.06
_cell_volume                     3212.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27556
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.670
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0392
_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)+(0.0670P)²+1.5424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4827
_reflns_number_total             5790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra16307b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'DIFMAP' was changed
to 'difmap' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3212.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235967
_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_min   0.847
_shelx_estimated_absorpt_t_max   0.878
_shelxl_version_number           2013-4
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
Co1 Co 0.43490(3) 0.30632(3) 0.14170(2) 0.02902(13) Uani 1 1 d . .
Mn1 Mn 0.24302(3) 0.44866(3) 0.31773(2) 0.02954(14) Uani 1 1 d . .
C1 C 0.3793(2) 0.3208(2) 0.21883(16) 0.0332(6) Uani 1 1 d . .
N1 N 0.3364(2) 0.3331(2) 0.26169(14) 0.0394(6) Uani 1 1 d . .
C2 C 0.3639(2) 0.1675(2) 0.12815(14) 0.0319(6) Uani 1 1 d . .
N2 N 0.32732(19) 0.0827(2) 0.12625(14) 0.0415(6) Uani 1 1 d . .
C3 C 0.5064(2) 0.4436(2) 0.16248(16) 0.0366(7) Uani 1 1 d . .
N3 N 0.5495(2) 0.5249(2) 0.17833(16) 0.0555(8) Uani 1 1 d . .
C4 C 0.3086(2) 0.3807(2) 0.10210(15) 0.0368(7) Uani 1 1 d . .
N4 N 0.2304(2) 0.4271(3) 0.08226(16) 0.0557(8) Uani 1 1 d . .
N1L N 0.21503(19) 0.54349(18) 0.23492(13) 0.0348(6) Uani 1 1 d . .
N2L N 0.37494(18) 0.53618(18) 0.34103(13) 0.0347(6) Uani 1 1 d . .
O1L O 0.11234(14) 0.37702(16) 0.28887(11) 0.0392(5) Uani 1 1 d . .
O2L O 0.28576(14) 0.36120(17) 0.39678(10) 0.0380(5) Uani 1 1 d . .
C1L C 0.0325(2) 0.3987(3) 0.23554(16) 0.0403(7) Uani 1 1 d . .
C2L C -0.0602(2) 0.3370(3) 0.2281(2) 0.0531(9) Uani 1 1 d . .
H2L H -0.0651 0.2862 0.2610 0.064 Uiso 1 1 calc R U
C3L C -0.1437(3) 0.3515(4) 0.1723(2) 0.0686(12) Uani 1 1 d . .
H3L H -0.2037 0.3099 0.1683 0.082 Uiso 1 1 calc R U
C4L C -0.1397(3) 0.4277(4) 0.1219(2) 0.0719(13) Uani 1 1 d . .
H4L H -0.1959 0.4358 0.0845 0.086 Uiso 1 1 calc R U
C5L C -0.0505(3) 0.4910(3) 0.1285(2) 0.0615(10) Uani 1 1 d . .
H5L H -0.0478 0.5424 0.0955 0.074 Uiso 1 1 calc R U
C6L C 0.0371(2) 0.4784(3) 0.18508(17) 0.0431(7) Uani 1 1 d . .
C7L C 0.1293(3) 0.5447(3) 0.18728(16) 0.0434(8) Uani 1 1 d . .
H7L H 0.1265 0.5922 0.1514 0.052 Uiso 1 1 calc R U
C8L C 0.3066(2) 0.6099(2) 0.22843(17) 0.0429(7) Uani 1 1 d . .
H8L1 H 0.2832 0.6761 0.2035 0.051 Uiso 1 1 calc R U
H8L2 H 0.3493 0.5694 0.2045 0.051 Uiso 1 1 calc R U
C9L C 0.3695(2) 0.6371(2) 0.29999(18) 0.0460(8) Uani 1 1 d . .
H9L1 H 0.4392 0.6610 0.2992 0.055 Uiso 1 1 calc R U
H9L2 H 0.3356 0.6947 0.3191 0.055 Uiso 1 1 calc R U
C10L C 0.4585(2) 0.5080(2) 0.38528(17) 0.0412(7) Uani 1 1 d . .
H10L H 0.5161 0.5537 0.3910 0.049 Uiso 1 1 calc R U
C11L C 0.4704(2) 0.4106(2) 0.42717(15) 0.0374(7) Uani 1 1 d . .
C12L C 0.5713(2) 0.3843(3) 0.46737(17) 0.0493(8) Uani 1 1 d . .
H12L H 0.6268 0.4305 0.4669 0.059 Uiso 1 1 calc R U
C13L C 0.5893(3) 0.2922(3) 0.50719(19) 0.0580(10) Uani 1 1 d . .
H13L H 0.6564 0.2757 0.5323 0.070 Uiso 1 1 calc R U
C14L C 0.5055(3) 0.2239(3) 0.5093(2) 0.0620(10) Uani 1 1 d . .
H14L H 0.5174 0.1615 0.5358 0.074 Uiso 1 1 calc R U
C15L C 0.4053(3) 0.2478(3) 0.47257(18) 0.0516(8) Uani 1 1 d . .
H15L H 0.3507 0.2018 0.4756 0.062 Uiso 1 1 calc R U
C16L C 0.3841(2) 0.3408(2) 0.43040(15) 0.0359(6) Uani 1 1 d . .
N1P N 0.56688(17) 0.22214(19) 0.18463(12) 0.0325(5) Uani 1 1 d . .
N2P N 0.48410(17) 0.2797(2) 0.05519(12) 0.0343(5) Uani 1 1 d . .
C1P C 0.6185(2) 0.2074(3) 0.25019(16) 0.0389(7) Uani 1 1 d . .
C2P C 0.6979(3) 0.1261(3) 0.26723(18) 0.0530(9) Uani 1 1 d . .
H2P H 0.7331 0.1166 0.3123 0.064 Uiso 1 1 calc R U
C3P C 0.7236(3) 0.0616(3) 0.21882(19) 0.0566(10) Uani 1 1 d . .
H3P H 0.7728 0.0065 0.2312 0.068 Uiso 1 1 calc R U
C4P C 0.6746(2) 0.0799(3) 0.14974(17) 0.0474(8) Uani 1 1 d . .
C5P C 0.7016(3) 0.0232(3) 0.0939(2) 0.0659(11) Uani 1 1 d . .
H5P H 0.7482 -0.0347 0.1032 0.079 Uiso 1 1 calc R U
C6P C 0.6611(3) 0.0521(4) 0.0288(2) 0.0664(12) Uani 1 1 d . .
H6P H 0.6801 0.0141 -0.0058 0.080 Uiso 1 1 calc R U
C7P C 0.5880(3) 0.1417(3) 0.01228(17) 0.0497(8) Uani 1 1 d . .
C8P C 0.5502(3) 0.1829(3) -0.05407(19) 0.0609(10) Uani 1 1 d . .
H8P H 0.5697 0.1508 -0.0904 0.073 Uiso 1 1 calc R U
C9P C 0.4845(3) 0.2708(3) -0.06388(19) 0.0597(10) Uani 1 1 d . .
H9P H 0.4606 0.2992 -0.1072 0.072 Uiso 1 1 calc R U
C10P C 0.4516(3) 0.3202(3) -0.00828(17) 0.0446(8) Uani 1 1 d . .
C11P C 0.5541(2) 0.1938(2) 0.06579(16) 0.0376(7) Uani 1 1 d . .
C12P C 0.5984(2) 0.1631(2) 0.13523(16) 0.0362(7) Uani 1 1 d . .
C13P C 0.5955(3) 0.2772(3) 0.30583(17) 0.0524(9) Uani 1 1 d . .
H13A H 0.5407 0.3276 0.2867 0.079 Uiso 1 1 calc R U
H13B H 0.6573 0.3165 0.3279 0.079 Uiso 1 1 calc R U
H13C H 0.5739 0.2318 0.3382 0.079 Uiso 1 1 calc R U
C14P C 0.3815(3) 0.4195(3) -0.0225(2) 0.0622(11) Uani 1 1 d . .
H14A H 0.3659 0.4436 0.0187 0.093 Uiso 1 1 calc R U
H14B H 0.3177 0.4012 -0.0548 0.093 Uiso 1 1 calc R U
H14C H 0.4164 0.4766 -0.0404 0.093 Uiso 1 1 calc R U
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C4 Co1 C1 80.17(13) . .
C4 Co1 C3 90.15(12) . .
C1 Co1 C3 90.22(12) . .
C4 Co1 C2 91.18(12) . .
C1 Co1 C2 85.91(11) . .
C3 Co1 C2 175.64(12) . .
C4 Co1 N1P 177.95(11) . .
C1 Co1 N1P 98.99(11) . .
C3 Co1 N1P 91.73(11) . .
C2 Co1 N1P 86.89(10) . .
C4 Co1 N2P 98.15(11) . .
C1 Co1 N2P 174.51(10) . .
C3 Co1 N2P 95.02(12) . .
C2 Co1 N2P 88.91(11) . .
N1P Co1 N2P 82.51(9) . .
O1L Mn1 O2L 93.32(9) . .
O1L Mn1 N2L 174.04(9) . .
O2L Mn1 N2L 92.49(9) . .
O1L Mn1 N1L 92.49(10) . .
O2L Mn1 N1L 173.58(9) . .
N2L Mn1 N1L 81.78(10) . .
O1L Mn1 N2 92.25(9) . 2
O2L Mn1 N2 93.24(9) . 2
N2L Mn1 N2 86.05(9) . 2
N1L Mn1 N2 89.27(10) . 2
O1L Mn1 N1 96.54(9) . .
O2L Mn1 N1 89.29(9) . .
N2L Mn1 N1 84.90(9) . .
N1L Mn1 N1 87.33(9) . .
N2 Mn1 N1 170.70(9) 2 .
N1 C1 Co1 173.3(3) . .
C1 N1 Mn1 148.7(2) . .
N2 C2 Co1 173.4(3) . .
C2 N2 Mn1 147.6(2) . 2_545
N3 C3 Co1 176.6(3) . .
N4 C4 Co1 175.4(3) . .
C7L N1L C8L 120.3(3) . .
C7L N1L Mn1 125.6(2) . .
C8L N1L Mn1 113.98(19) . .
C10L N2L C9L 122.2(2) . .
C10L N2L Mn1 124.5(2) . .
C9L N2L Mn1 113.31(19) . .
C1L O1L Mn1 129.2(2) . .
C16L O2L Mn1 126.13(18) . .
O1L C1L C2L 117.8(3) . .
O1L C1L C6L 123.6(3) . .
C2L C1L C6L 118.6(3) . .
C3L C2L C1L 120.7(4) . .
C3L C2L H2L 119.7 . .
C1L C2L H2L 119.7 . .
C2L C3L C4L 121.4(4) . .
C2L C3L H3L 119.3 . .
C4L C3L H3L 119.3 . .
C5L C4L C3L 119.1(4) . .
C5L C4L H4L 120.4 . .
C3L C4L H4L 120.4 . .
C4L C5L C6L 121.1(4) . .
C4L C5L H5L 119.5 . .
C6L C5L H5L 119.5 . .
C5L C6L C1L 119.1(3) . .
C5L C6L C7L 118.0(3) . .
C1L C6L C7L 122.9(3) . .
N1L C7L C6L 125.8(3) . .
N1L C7L H7L 117.1 . .
C6L C7L H7L 117.1 . .
N1L C8L C9L 107.3(2) . .
N1L C8L H8L1 110.3 . .
C9L C8L H8L1 110.3 . .
N1L C8L H8L2 110.3 . .
C9L C8L H8L2 110.3 . .
H8L1 C8L H8L2 108.5 . .
N2L C9L C8L 107.1(2) . .
N2L C9L H9L1 110.3 . .
C8L C9L H9L1 110.3 . .
N2L C9L H9L2 110.3 . .
C8L C9L H9L2 110.3 . .
H9L1 C9L H9L2 108.5 . .
N2L C10L C11L 125.6(3) . .
N2L C10L H10L 117.2 . .
C11L C10L H10L 117.2 . .
C12L C11L C16L 118.6(3) . .
C12L C11L C10L 118.4(3) . .
C16L C11L C10L 123.0(3) . .
C13L C12L C11L 121.9(3) . .
C13L C12L H12L 119.1 . .
C11L C12L H12L 119.1 . .
C12L C13L C14L 119.2(3) . .
C12L C13L H13L 120.4 . .
C14L C13L H13L 120.4 . .
C15L C14L C13L 121.0(3) . .
C15L C14L H14L 119.5 . .
C13L C14L H14L 119.5 . .
C14L C15L C16L 121.3(3) . .
C14L C15L H15L 119.3 . .
C16L C15L H15L 119.3 . .
O2L C16L C15L 119.1(3) . .
O2L C16L C11L 123.0(3) . .
C15L C16L C11L 117.9(3) . .
C1P N1P C12P 118.6(2) . .
C1P N1P Co1 131.6(2) . .
C12P N1P Co1 109.45(18) . .
C10P N2P C11P 118.2(3) . .
C10P N2P Co1 132.1(2) . .
C11P N2P Co1 109.14(19) . .
N1P C1P C2P 119.7(3) . .
N1P C1P C13P 121.2(3) . .
C2P C1P C13P 119.1(3) . .
C3P C2P C1P 121.8(3) . .
C3P C2P H2P 119.1 . .
C1P C2P H2P 119.1 . .
C2P C3P C4P 119.3(3) . .
C2P C3P H3P 120.3 . .
C4P C3P H3P 120.3 . .
C12P C4P C3P 116.8(3) . .
C12P C4P C5P 118.9(3) . .
C3P C4P C5P 124.2(3) . .
C6P C5P C4P 121.9(3) . .
C6P C5P H5P 119.0 . .
C4P C5P H5P 119.0 . .
C5P C6P C7P 120.6(3) . .
C5P C6P H6P 119.7 . .
C7P C6P H6P 119.7 . .
C8P C7P C11P 117.8(3) . .
C8P C7P C6P 123.6(3) . .
C11P C7P C6P 118.6(3) . .
C9P C8P C7P 119.0(3) . .
C9P C8P H8P 120.5 . .
C7P C8P H8P 120.5 . .
C8P C9P C10P 121.3(3) . .
C8P C9P H9P 119.4 . .
C10P C9P H9P 119.4 . .
N2P C10P C9P 120.7(3) . .
N2P C10P C14P 120.9(3) . .
C9P C10P C14P 118.4(3) . .
N2P C11P C7P 123.0(3) . .
N2P C11P C12P 116.5(3) . .
C7P C11P C12P 120.3(3) . .
N1P C12P C4P 123.5(3) . .
N1P C12P C11P 117.0(3) . .
C4P C12P C11P 119.4(3) . .
C1P C13P H13A 109.5 . .
C1P C13P H13B 109.5 . .
H13A C13P H13B 109.5 . .
C1P C13P H13C 109.5 . .
H13A C13P H13C 109.5 . .
H13B C13P H13C 109.5 . .
C10P C14P H14A 109.5 . .
C10P C14P H14B 109.5 . .
H14A C14P H14B 109.5 . .
C10P C14P H14C 109.5 . .
H14A C14P H14C 109.5 . .
H14B C14P H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C4 1.900(3) .
Co1 C1 1.900(3) .
Co1 C3 1.931(3) .
Co1 C2 1.936(3) .
Co1 N1P 2.032(2) .
Co1 N2P 2.050(2) .
Mn1 O1L 1.8983(19) .
Mn1 O2L 1.905(2) .
Mn1 N2L 2.004(2) .
Mn1 N1L 2.011(2) .
Mn1 N2 2.326(3) 2
Mn1 N1 2.353(3) .
C1 N1 1.162(4) .
C2 N2 1.147(4) .
N2 Mn1 2.326(3) 2_545
C3 N3 1.157(4) .
C4 N4 1.163(4) .
N1L C7L 1.298(4) .
N1L C8L 1.492(4) .
N2L C10L 1.290(4) .
N2L C9L 1.489(4) .
O1L C1L 1.343(4) .
O2L C16L 1.335(3) .
C1L C2L 1.417(4) .
C1L C6L 1.433(5) .
C2L C3L 1.388(5) .
C2L H2L 0.9300 .
C3L C4L 1.403(6) .
C3L H3L 0.9300 .
C4L C5L 1.391(6) .
C4L H4L 0.9300 .
C5L C6L 1.428(5) .
C5L H5L 0.9300 .
C6L C7L 1.458(5) .
C7L H7L 0.9300 .
C8L C9L 1.528(5) .
C8L H8L1 0.9700 .
C8L H8L2 0.9700 .
C9L H9L1 0.9700 .
C9L H9L2 0.9700 .
C10L C11L 1.458(4) .
C10L H10L 0.9300 .
C11L C12L 1.420(4) .
C11L C16L 1.441(4) .
C12L C13L 1.381(5) .
C12L H12L 0.9300 .
C13L C14L 1.398(5) .
C13L H13L 0.9300 .
C14L C15L 1.383(5) .
C14L H14L 0.9300 .
C15L C16L 1.418(4) .
C15L H15L 0.9300 .
N1P C1P 1.355(4) .
N1P C12P 1.386(4) .
N2P C10P 1.354(4) .
N2P C11P 1.387(4) .
C1P C2P 1.430(5) .
C1P C13P 1.512(5) .
C2P C3P 1.372(5) .
C2P H2P 0.9300 .
C3P C4P 1.416(5) .
C3P H3P 0.9300 .
C4P C12P 1.415(4) .
C4P C5P 1.453(5) .
C5P C6P 1.352(6) .
C5P H5P 0.9300 .
C6P C7P 1.450(5) .
C6P H6P 0.9300 .
C7P C8P 1.416(5) .
C7P C11P 1.428(4) .
C8P C9P 1.370(5) .
C8P H8P 0.9300 .
C9P C10P 1.443(5) .
C9P H9P 0.9300 .
C10P C14P 1.518(5) .
C11P C12P 1.443(4) .
C13P H13A 0.9600 .
C13P H13B 0.9600 .
C13P H13C 0.9600 .
C14P H14A 0.9600 .
C14P H14B 0.9600 .
C14P H14C 0.9600 .
