#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/82/4318285.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_4318285
loop_
_publ_author_name
'Andreas Biller'
'Christian Burschka'
'Martin Penka'
'Reinhold Tacke'
_publ_contact_author
;
        Reinhold Tacke
        Institut für Anorganische Chemie
        Universität Würzburg
        Am Hubland 
        97074 Würzburg
        Bundesrepublik Deutschland
;
_publ_contact_author_email       r.tacke@mail.uni-wuerzburg.de
_publ_contact_author_fax         '049 931 888-4609'
_publ_contact_author_phone       '049 931 888-5250'
_publ_section_title
;
 Dianionic Complexes with Hexacoordinate Silicon(IV) or Germanium(IV) and
 Three Bidentate Ligands of the Hydroximato(2-) Type: Syntheses and
 Structural Characterization in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3901
_journal_page_last               3908
_journal_paper_doi               10.1021/ic0255757
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C21 H15 N3 O6 Si(2-), 2 * C4 H11 N2(+) '
_chemical_formula_sum            'C29 H37 N7 O6 Si'
_chemical_formula_weight         607.75
_chemical_melting_point          456
_chemical_name_common
'N,N-Dimethylacetamidinium fac-Tris[benzohydroximato(2-)]silicate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.984(2)
_cell_length_b                   16.883(3)
_cell_length_c                   18.019(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     3029.1(11)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    Bruker-Shelxtl
_computing_publication_material  Bruker-Shextl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Phi-Scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27639
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0391
_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)+(0.0648P)²+0.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4694
_reflns_number_total             6117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255757_s2_1.cif
_cod_data_source_block           fac8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.1325P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.1325P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4318285
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 0.01381(5) 0.62627(2) 0.13997(2) 0.03142(12) Uani 1 d . . .
O1 O 0.04467(12) 0.52357(6) 0.12909(6) 0.0369(3) Uani 1 d . . .
O2 O -0.09990(12) 0.59714(6) 0.20641(6) 0.0336(3) Uani 1 d . . .
O5 O -0.10482(13) 0.62431(7) 0.06191(6) 0.0393(3) Uani 1 d . . .
O6 O -0.03680(12) 0.72743(6) 0.15042(6) 0.0333(2) Uani 1 d . . .
O3 O 0.14388(12) 0.64637(6) 0.08001(6) 0.0351(3) Uani 1 d . . .
O4 O 0.14095(11) 0.64111(6) 0.21446(5) 0.0314(2) Uani 1 d . . .
N1 N -0.03763(15) 0.47398(7) 0.17104(7) 0.0344(3) Uani 1 d . . .
N3 N -0.16835(15) 0.69810(8) 0.04596(8) 0.0396(3) Uani 1 d . . .
N2 N 0.26671(14) 0.67087(7) 0.11737(7) 0.0332(3) Uani 1 d . . .
C1 C -0.10910(16) 0.51895(8) 0.21058(8) 0.0310(3) Uani 1 d . . .
C3 C -0.12761(17) 0.74808(9) 0.09655(8) 0.0335(3) Uani 1 d . . .
C2 C 0.25449(16) 0.66585(8) 0.18811(8) 0.0296(3) Uani 1 d . . .
C4 C -0.20529(16) 0.48598(8) 0.26090(8) 0.0308(3) Uani 1 d . . .
C5 C -0.19999(18) 0.40660(9) 0.28354(10) 0.0376(4) Uani 1 d . . .
H5 H -0.1334 0.3724 0.2663 0.045 Uiso 1 calc R . .
C6 C -0.29141(19) 0.37803(10) 0.33091(10) 0.0411(4) Uani 1 d . . .
H6 H -0.2861 0.3244 0.3468 0.049 Uiso 1 calc R . .
C7 C -0.39083(19) 0.42676(10) 0.35549(10) 0.0423(4) Uani 1 d . . .
H7 H -0.4542 0.4064 0.3874 0.051 Uiso 1 calc R . .
C8 C -0.39717(19) 0.50509(10) 0.33320(10) 0.0418(4) Uani 1 d . . .
H8 H -0.4654 0.5387 0.3496 0.050 Uiso 1 calc R . .
C9 C -0.30369(18) 0.53490(9) 0.28678(9) 0.0355(3) Uani 1 d . . .
H9 H -0.3072 0.5891 0.2727 0.043 Uiso 1 calc R . .
C16 C -0.18218(17) 0.82981(9) 0.09383(9) 0.0345(3) Uani 1 d . . .
C17 C -0.15203(19) 0.88242(10) 0.15165(9) 0.0392(4) Uani 1 d . . .
H17 H -0.0962 0.8658 0.1937 0.047 Uiso 1 calc R . .
C18 C -0.2023(2) 0.95915(10) 0.14890(10) 0.0450(4) Uani 1 d . . .
H18 H -0.1811 0.9945 0.1891 0.054 Uiso 1 calc R . .
C19 C -0.2829(2) 0.98414(11) 0.08794(11) 0.0479(4) Uani 1 d . . .
H19 H -0.3171 1.0367 0.0857 0.057 Uiso 1 calc R . .
C20 C -0.3131(2) 0.93218(12) 0.03041(11) 0.0540(5) Uani 1 d . . .
H20 H -0.3680 0.9493 -0.0119 0.065 Uiso 1 calc R . .
C21 C -0.2650(2) 0.85547(12) 0.03310(10) 0.0468(4) Uani 1 d . . .
H21 H -0.2886 0.8200 -0.0067 0.056 Uiso 1 calc R . .
C10 C 0.36695(17) 0.68949(8) 0.24136(8) 0.0313(3) Uani 1 d . . .
C11 C 0.35250(18) 0.68572(9) 0.31755(9) 0.0363(4) Uani 1 d . . .
H11 H 0.2715 0.6661 0.3353 0.044 Uiso 1 calc R . .
C12 C 0.4562(2) 0.71052(11) 0.36763(10) 0.0441(4) Uani 1 d . . .
H12 H 0.4466 0.7069 0.4196 0.053 Uiso 1 calc R . .
C13 C 0.5738(2) 0.74059(10) 0.34242(10) 0.0444(4) Uani 1 d . . .
H13 H 0.6439 0.7584 0.3769 0.053 Uiso 1 calc R . .
C14 C 0.58874(19) 0.74455(10) 0.26661(10) 0.0422(4) Uani 1 d . . .
H14 H 0.6693 0.7649 0.2491 0.051 Uiso 1 calc R . .
C15 C 0.48642(18) 0.71885(9) 0.21654(9) 0.0378(4) Uani 1 d . . .
H15 H 0.4976 0.7212 0.1647 0.045 Uiso 1 calc R . .
N4 N 0.24626(16) 0.44795(9) 0.05852(9) 0.0392(3) Uani 1 d . . .
H4A H 0.223(2) 0.4293(13) 0.0132(13) 0.059 Uiso 1 d . . .
H4B H 0.181(2) 0.4721(13) 0.0833(12) 0.059 Uiso 1 d . . .
C22 C 0.3669(2) 0.44651(9) 0.09200(10) 0.0426(4) Uani 1 d . . .
C23 C 0.3857(2) 0.47946(11) 0.16934(11) 0.0544(5) Uani 1 d . . .
H23A H 0.2991 0.4977 0.1851 0.082 Uiso 1 calc R . .
H23B H 0.4487 0.5241 0.1700 0.082 Uiso 1 calc R . .
H23C H 0.4218 0.4381 0.2034 0.082 Uiso 1 calc R . .
N5 N 0.47191(17) 0.41803(9) 0.05961(10) 0.0513(4) Uani 1 d . . .
C24 C 0.6068(2) 0.41544(14) 0.09744(18) 0.0751(7) Uani 1 d . . .
H24A H 0.6020 0.4298 0.1499 0.113 Uiso 1 calc R . .
H24B H 0.6651 0.4530 0.0737 0.113 Uiso 1 calc R . .
H24C H 0.6434 0.3618 0.0940 0.113 Uiso 1 calc R . .
C25 C 0.4554(2) 0.38401(11) -0.01544(12) 0.0517(5) Uani 1 d . . .
H25A H 0.3967 0.4183 -0.0475 0.078 Uiso 1 calc R . .
H25B H 0.4150 0.3312 -0.0130 0.078 Uiso 1 calc R . .
H25C H 0.5433 0.3798 -0.0360 0.078 Uiso 1 calc R . .
N6 N 0.07985(15) 0.67275(8) -0.06988(8) 0.0344(3) Uani 1 d . . .
H6A H 0.110(2) 0.6687(12) -0.0211(13) 0.052 Uiso 1 d . . .
H6B H 0.065(2) 0.6277(13) -0.0959(12) 0.052 Uiso 1 d . . .
C26 C 0.03070(17) 0.73824(9) -0.10039(8) 0.0323(3) Uani 1 d . . .
N7 N 0.05009(15) 0.80862(8) -0.06910(7) 0.0371(3) Uani 1 d . . .
C27 C -0.04741(19) 0.73242(11) -0.17366(9) 0.0412(4) Uani 1 d . . .
H27A H 0.0016 0.7591 -0.2116 0.062 Uiso 1 calc R . .
H27B H -0.1351 0.7578 -0.1706 0.062 Uiso 1 calc R . .
H27C H -0.0603 0.6765 -0.1871 0.062 Uiso 1 calc R . .
C28 C -0.0131(2) 0.87986(10) -0.10253(11) 0.0481(4) Uani 1 d . . .
H28A H -0.1097 0.8787 -0.0962 0.072 Uiso 1 calc R . .
H28B H 0.0016 0.8815 -0.1557 0.072 Uiso 1 calc R . .
H28C H 0.0267 0.9270 -0.0780 0.072 Uiso 1 calc R . .
C29 C 0.1336(2) 0.81812(10) 0.00057(9) 0.0443(4) Uani 1 d . . .
H29A H 0.2087 0.7807 0.0016 0.066 Uiso 1 calc R . .
H29B H 0.0795 0.8076 0.0427 0.066 Uiso 1 calc R . .
H29C H 0.1684 0.8724 0.0040 0.066 Uiso 1 calc R . .
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'
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
O5 Si O1 90.31(6) . . y
O5 Si O2 96.13(6) . . y
O1 Si O2 85.92(5) . . y
O5 Si O3 89.81(6) . . y
O1 Si O3 88.79(5) . . y
O2 Si O3 172.06(6) . . y
O5 Si O6 85.65(5) . . y
O1 Si O6 173.66(6) . . y
O2 Si O6 89.66(5) . . y
O3 Si O6 96.07(5) . . y
O5 Si O4 172.19(6) . . y
O1 Si O4 95.74(6) . . y
O2 Si O4 89.23(5) . . y
O3 Si O4 85.41(5) . . y
O6 Si O4 88.72(5) . . y
N1 O1 Si 113.77(9) . . ?
C1 O2 Si 111.34(10) . . ?
N3 O5 Si 114.05(9) . . ?
C3 O6 Si 110.86(9) . . ?
N2 O3 Si 114.30(8) . . ?
C2 O4 Si 110.59(9) . . ?
C1 N1 O1 108.07(12) . . ?
C3 N3 O5 108.63(13) . . ?
C2 N2 O3 107.97(13) . . ?
N1 C1 O2 120.71(14) . . ?
N1 C1 C4 121.84(13) . . ?
O2 C1 C4 117.44(13) . . ?
N3 C3 O6 120.68(15) . . ?
N3 C3 C16 119.39(15) . . ?
O6 C3 C16 119.92(13) . . ?
N2 C2 O4 121.21(14) . . ?
N2 C2 C10 120.04(14) . . ?
O4 C2 C10 118.74(13) . . ?
C9 C4 C5 118.90(15) . . ?
C9 C4 C1 119.30(14) . . ?
C5 C4 C1 121.80(14) . . ?
C6 C5 C4 120.09(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.74(15) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.56(16) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.13(16) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.55(15) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C17 C16 C21 118.40(16) . . ?
C17 C16 C3 120.84(15) . . ?
C21 C16 C3 120.76(15) . . ?
C16 C17 C18 120.88(17) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.13(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.23(17) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.03(18) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 120.32(17) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C11 C10 C15 119.02(15) . . ?
C11 C10 C2 119.94(15) . . ?
C15 C10 C2 120.98(14) . . ?
C12 C11 C10 120.07(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.48(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.71(17) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.00(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.71(16) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
H4A N4 H4B 118(2) . . ?
H4A N4 C22 125.6(15) . . ?
H4B N4 C22 116.6(14) . . ?
H4A N4 H4A 0(4) . . ?
H4B N4 H4A 118(2) . . ?
C22 N4 H4A 125.6(15) . . ?
H4A N4 H4B 118(2) . . ?
H4B N4 H4B 0(4) . . ?
C22 N4 H4B 116.6(14) . . ?
H4A N4 H4B 118(2) . . ?
N4 C22 N5 122.33(17) . . ?
N4 C22 C23 118.07(18) . . ?
N5 C22 C23 119.60(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 N5 C24 122.36(19) . . ?
C22 N5 C25 120.53(17) . . ?
C24 N5 C25 117.05(19) . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H6B N6 H6A 118.0(18) . . ?
H6B N6 C26 116.7(13) . . ?
H6A N6 C26 123.7(13) . . ?
H6B N6 H6A 118.0(18) . . ?
H6A N6 H6A 0(4) . . ?
C26 N6 H6A 123.7(13) . . ?
H6B N6 H6B 0(4) . . ?
H6A N6 H6B 118.0(18) . . ?
C26 N6 H6B 116.7(13) . . ?
H6A N6 H6B 118.0(18) . . ?
N6 C26 N7 122.61(15) . . ?
N6 C26 C27 118.13(14) . . ?
N7 C26 C27 119.25(14) . . ?
C26 N7 C29 121.33(14) . . ?
C26 N7 C28 121.08(15) . . ?
C29 N7 C28 117.58(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Si O5 1.7714(13) . y
Si O1 1.7744(12) . y
Si O2 1.7786(13) . y
Si O3 1.7819(13) . y
Si O6 1.7950(12) . y
Si O4 1.7960(13) . y
O1 N1 1.4280(17) . ?
O2 C1 1.3257(18) . ?
O5 N3 1.4178(18) . ?
O6 C3 1.3255(19) . ?
O3 N2 1.4168(18) . ?
O4 C2 1.3281(19) . ?
N1 C1 1.291(2) . ?
N3 C3 1.286(2) . ?
N2 C2 1.292(2) . ?
C1 C4 1.477(2) . ?
C3 C16 1.483(2) . ?
C2 C10 1.477(2) . ?
C4 C9 1.390(2) . ?
C4 C5 1.401(2) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C16 C17 1.385(2) . ?
C16 C21 1.391(2) . ?
C17 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C10 C11 1.392(2) . ?
C10 C15 1.395(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N4 H4A 0.89(2) . ?
N4 H4B 0.91(2) . ?
N4 C22 1.307(2) . ?
N4 H4A 0.89(2) . ?
N4 H4B 0.91(2) . ?
C22 N5 1.327(3) . ?
C22 C23 1.500(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N5 C24 1.464(3) . ?
N5 C25 1.467(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N6 H6B 0.90(2) . ?
N6 H6A 0.91(2) . ?
N6 C26 1.314(2) . ?
N6 H6A 0.91(2) . ?
N6 H6B 0.90(2) . ?
C26 N7 1.323(2) . ?
C26 C27 1.487(2) . ?
N7 C29 1.464(2) . ?
N7 C28 1.467(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
