#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/12/2201203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201203
loop_
_publ_author_name
'Dee, Cathleen M.'
'Tiekink, Edward R. T.'
_publ_section_title
'[μ-1,1'-Bis(diphenylphosphino)ferrocene-P,P']bis[bis(N,N-diethyldithiocarbamato-S,S')cadmium(II)]'
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_page_last               m138
_journal_paper_doi               10.1107/S1600536802003604
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C54 H68 Cd2 Fe N4 P2 S8'
_chemical_formula_sum            'C54 H68 Cd2 Fe N4 P2 S8'
_chemical_formula_weight         1372.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 98.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6641(6)
_cell_length_b                   13.1396(5)
_cell_length_c                   27.8664(11)
_cell_measurement_reflns_used    24873
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.5
_cell_volume                     6034.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF92 PATTY (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24873
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         8787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0404P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                7066
_reflns_number_total             8787
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201203
_cod_database_fobs_code          2201203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd 0.214866(8) 0.034561(11) 0.127986(5) 0.03017(5) Uani d . 1 . . Cd
Fe 0.2500 0.2500 0.0000 0.02823(9) Uani d S 1 . . Fe
S1 0.23792(3) -0.14740(4) 0.095223(18) 0.03608(12) Uani d . 1 . . S
S2 0.10837(3) -0.00617(4) 0.05161(2) 0.03971(13) Uani d . 1 . . S
S3 0.12781(3) 0.14280(5) 0.17920(2) 0.03962(12) Uani d . 1 . . S
S4 0.27831(3) 0.03239(4) 0.220067(18) 0.03501(11) Uani d . 1 . . S
P1 0.33957(3) 0.13779(4) 0.103487(17) 0.02560(10) Uani d . 1 . . P
N1 0.12928(10) -0.19157(12) 0.01805(6) 0.0319(3) Uani d . 1 . . N
N2 0.21166(10) 0.17880(13) 0.26649(6) 0.0344(4) Uani d . 1 . . N
C1 0.15553(11) -0.12256(14) 0.05151(7) 0.0276(4) Uani d . 1 . . C
C2 0.06287(13) -0.16968(18) -0.02157(8) 0.0437(5) Uani d . 1 . . C
H2a 0.0252 -0.1212 -0.0101 0.0606(14) Uiso calc R 1 . . H
H2b 0.0329 -0.2326 -0.0308 0.0606(14) Uiso calc R 1 . . H
C3 0.09371(17) -0.1262(3) -0.06539(9) 0.0705(9) Uani d . 1 . . C
H3a 0.0483 -0.1133 -0.0907 0.0727(16) Uiso calc R 1 . . H
H3b 0.1305 -0.1743 -0.0771 0.0727(16) Uiso calc R 1 . . H
H3c 0.1222 -0.0629 -0.0566 0.0727(16) Uiso calc R 1 . . H
C4 0.16098(13) -0.29614(15) 0.01951(8) 0.0372(4) Uani d . 1 . . C
H4a 0.2175 -0.2963 0.0354 0.0606(14) Uiso calc R 1 . . H
H4b 0.1600 -0.3212 -0.0137 0.0606(14) Uiso calc R 1 . . H
C5 0.11155(17) -0.36621(18) 0.04653(10) 0.0559(7) Uani d . 1 . . C
H5a 0.1341 -0.4343 0.0471 0.0727(16) Uiso calc R 1 . . H
H5b 0.0559 -0.3674 0.0303 0.0727(16) Uiso calc R 1 . . H
H5c 0.1129 -0.3419 0.0795 0.0727(16) Uiso calc R 1 . . H
C6 0.20633(11) 0.12390(14) 0.22640(7) 0.0296(4) Uani d . 1 . . C
C7 0.27885(14) 0.16568(18) 0.30685(7) 0.0431(5) Uani d . 1 . . C
H7a 0.2961 0.0943 0.3085 0.0606(14) Uiso calc R 1 . . H
H7b 0.2598 0.1827 0.3375 0.0606(14) Uiso calc R 1 . . H
C8 0.35024(15) 0.2324(2) 0.30057(10) 0.0579(7) Uani d . 1 . . C
H8a 0.3934 0.2217 0.3275 0.0727(16) Uiso calc R 1 . . H
H8b 0.3336 0.3032 0.2997 0.0727(16) Uiso calc R 1 . . H
H8c 0.3696 0.2151 0.2704 0.0727(16) Uiso calc R 1 . . H
C9 0.15626(14) 0.26379(17) 0.27244(8) 0.0442(5) Uani d . 1 . . C
H9a 0.1307 0.2868 0.2403 0.0606(14) Uiso calc R 1 . . H
H9b 0.1877 0.3207 0.2882 0.0606(14) Uiso calc R 1 . . H
C10 0.09164(16) 0.2353(2) 0.30181(11) 0.0631(7) Uani d . 1 . . C
H10a 0.0569 0.2936 0.3046 0.0727(16) Uiso calc R 1 . . H
H10b 0.1165 0.2141 0.3339 0.0727(16) Uiso calc R 1 . . H
H10c 0.0596 0.1798 0.2860 0.0727(16) Uiso calc R 1 . . H
C11 0.33543(11) 0.16171(14) 0.03954(7) 0.0281(4) Uani d . 1 . . C
C12 0.28745(11) 0.10210(15) 0.00344(7) 0.0312(4) Uani d . 1 . . C
H12 0.2559 0.0453 0.0091 0.0485(11) Uiso calc R 1 . . H
C13 0.29550(14) 0.14331(17) -0.04255(7) 0.0401(5) Uani d . 1 . . C
H13 0.2703 0.1183 -0.0727 0.0485(11) Uiso calc R 1 . . H
C14 0.34752(13) 0.22784(18) -0.03557(8) 0.0414(5) Uani d . 1 . . C
H14 0.3628 0.2692 -0.0602 0.0485(11) Uiso calc R 1 . . H
C15 0.37313(11) 0.24022(16) 0.01491(8) 0.0358(4) Uani d . 1 . . C
H15 0.4084 0.2908 0.0296 0.0485(11) Uiso calc R 1 . . H
C16 0.36928(12) 0.25703(14) 0.13385(7) 0.0322(4) Uani d . 1 . . C
C17 0.44381(14) 0.30290(16) 0.13093(9) 0.0462(5) Uani d . 1 . . C
H17 0.4800 0.2723 0.1124 0.0485(11) Uiso calc R 1 . . H
C18 0.46491(18) 0.3928(2) 0.15502(12) 0.0659(8) Uani d . 1 . . C
H18 0.5149 0.4239 0.1526 0.0485(11) Uiso calc R 1 . . H
C19 0.4127(2) 0.4367(2) 0.18256(12) 0.0751(9) Uani d . 1 . . C
H19 0.4276 0.4974 0.1995 0.0485(11) Uiso calc R 1 . . H
C20 0.3386(2) 0.3930(2) 0.18574(10) 0.0657(8) Uani d . 1 . . C
H20 0.3030 0.4242 0.2045 0.0485(11) Uiso calc R 1 . . H
C21 0.31637(15) 0.30330(16) 0.16145(8) 0.0440(5) Uani d . 1 . . C
H21 0.2657 0.2736 0.1636 0.0485(11) Uiso calc R 1 . . H
C22 0.42824(11) 0.05673(14) 0.11904(7) 0.0278(4) Uani d . 1 . . C
C23 0.45219(13) -0.00965(16) 0.08529(8) 0.0376(5) Uani d . 1 . . C
H23 0.4244 -0.0104 0.0534 0.0485(11) Uiso calc R 1 . . H
C24 0.51713(14) -0.07522(17) 0.09837(9) 0.0468(6) Uani d . 1 . . C
H24 0.5331 -0.1201 0.0753 0.0485(11) Uiso calc R 1 . . H
C25 0.55817(13) -0.07481(17) 0.14505(10) 0.0468(6) Uani d . 1 . . C
H25 0.6023 -0.1190 0.1537 0.0485(11) Uiso calc R 1 . . H
C26 0.53476(14) -0.01024(19) 0.17883(9) 0.0479(6) Uani d . 1 . . C
H26 0.5628 -0.0101 0.2107 0.0485(11) Uiso calc R 1 . . H
C27 0.46940(13) 0.05540(17) 0.16620(8) 0.0393(5) Uani d . 1 . . C
H27 0.4531 0.0990 0.1897 0.0485(11) Uiso calc R 1 . . H
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Cd S2 . . 69.213(16) y
S1 Cd S3 . . 144.657(19) y
S1 Cd S4 . . 105.851(16) y
S2 Cd S3 . . 101.051(17) y
S2 Cd S4 . . 156.76(2) y
S3 Cd S4 . . 69.328(16) y
S1 Cd P1 . . 102.541(17) y
S2 Cd P1 . . 110.979(18) y
S3 Cd P1 . . 112.501(18) y
S4 Cd P1 . . 92.246(17) y
C11 Fe C11 . 7 180.00(9) ?
C11 Fe C12 . . 40.96(7) ?
C11 Fe C12 7 . 139.04(7) ?
C11 Fe C12 . 7 139.04(7) ?
C12 Fe C12 . 7 180.0 ?
C11 Fe C14 . . 68.78(8) ?
C11 Fe C14 7 . 111.21(8) ?
C12 Fe C14 . . 68.13(8) ?
C12 Fe C14 7 . 111.87(8) ?
C11 Fe C14 . 7 111.21(8) ?
C12 Fe C14 . 7 111.87(8) ?
C14 Fe C14 . 7 180.00(10) ?
C11 Fe C15 . 7 138.70(8) ?
C12 Fe C15 . 7 111.22(8) ?
C14 Fe C15 . 7 139.35(8) ?
C11 Fe C15 . . 41.30(8) ?
C11 Fe C15 7 . 138.70(8) ?
C12 Fe C15 . . 68.78(8) ?
C12 Fe C15 7 . 111.22(8) ?
C14 Fe C15 . . 40.65(8) ?
C14 Fe C15 7 . 139.35(8) ?
C15 Fe C15 7 . 180.0 ?
C11 Fe C13 . . 68.54(8) ?
C11 Fe C13 7 . 111.46(8) ?
C12 Fe C13 . . 40.49(8) ?
C12 Fe C13 7 . 139.51(8) ?
C14 Fe C13 . . 40.10(9) ?
C14 Fe C13 7 . 139.90(9) ?
C15 Fe C13 7 . 111.85(9) ?
C15 Fe C13 . . 68.15(9) ?
C11 Fe C13 . 7 111.46(8) ?
C12 Fe C13 . 7 139.51(8) ?
C14 Fe C13 . 7 139.90(9) ?
C15 Fe C13 . 7 111.85(9) ?
C13 Fe C13 . 7 180.00(13) ?
Cd S1 C1 . . 86.03(6) y
Cd S2 C1 . . 85.87(6) y
Cd S3 C6 . . 85.31(6) y
Cd S4 C6 . . 84.65(6) y
C16 P1 C11 . . 106.19(9) ?
C16 P1 C22 . . 103.77(9) ?
C11 P1 C22 . . 104.41(8) ?
C16 P1 Cd . . 119.44(7) ?
C11 P1 Cd . . 115.25(6) ?
C22 P1 Cd . . 106.17(6) ?
C1 N1 C4 . . 122.61(16) ?
C1 N1 C2 . . 121.78(17) ?
C4 N1 C2 . . 115.52(16) ?
C6 N2 C9 . . 122.92(17) ?
C6 N2 C7 . . 121.96(17) ?
C9 N2 C7 . . 114.85(16) ?
S1 C1 S2 . . 118.88(11) y
S1 C1 N1 . . 120.77(14) y
S2 C1 N1 . . 120.35(14) y
N1 C2 C3 . . 111.95(19) ?
N1 C2 H2A . . 109.2 ?
C3 C2 H2A . . 109.2 ?
N1 C2 H2B . . 109.2 ?
C3 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N1 C4 C5 . . 111.33(17) ?
N1 C4 H4A . . 109.4 ?
C5 C4 H4A . . 109.4 ?
N1 C4 H4B . . 109.4 ?
C5 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
S3 C6 S4 . . 118.76(11) y
S3 C6 N2 . . 120.86(15) y
S4 C6 N2 . . 120.38(15) y
N2 C7 C8 . . 111.5(2) ?
N2 C7 H7A . . 109.3 ?
C8 C7 H7A . . 109.3 ?
N2 C7 H7B . . 109.3 ?
C8 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 C10 . . 112.7(2) ?
N2 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
N2 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C15 C11 C12 . . 107.30(17) ?
C15 C11 P1 . . 130.05(16) ?
C12 C11 P1 . . 122.61(15) ?
C15 C11 Fe . . 69.57(10) ?
C12 C11 Fe . . 69.83(10) ?
P1 C11 Fe . . 123.93(9) ?
C13 C12 C11 . . 108.12(19) ?
C13 C12 Fe . . 70.26(11) ?
C11 C12 Fe . . 69.21(10) ?
C13 C12 H12 . . 125.9 ?
C11 C12 H12 . . 125.9 ?
Fe C12 H12 . . 126.2 ?
C14 C13 C12 . . 108.42(19) ?
C14 C13 Fe . . 69.69(12) ?
C12 C13 Fe . . 69.26(11) ?
C14 C13 H13 . . 125.8 ?
C12 C13 H13 . . 125.8 ?
Fe C13 H13 . . 126.8 ?
C13 C14 C15 . . 108.51(18) ?
C13 C14 Fe . . 70.21(12) ?
C15 C14 Fe . . 69.35(11) ?
C13 C14 H14 . . 125.7 ?
C15 C14 H14 . . 125.7 ?
Fe C14 H14 . . 126.3 ?
C11 C15 C14 . . 107.65(19) ?
C11 C15 Fe . . 69.13(10) ?
C14 C15 Fe . . 70.00(11) ?
C11 C15 H15 . . 126.2 ?
C14 C15 H15 . . 126.2 ?
Fe C15 H15 . . 126.3 ?
C21 C16 C17 . . 119.1(2) ?
C21 C16 P1 . . 118.90(16) ?
C17 C16 P1 . . 122.03(16) ?
C18 C17 C16 . . 120.5(2) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 119.8(3) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.7(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 120.2(3) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C20 C21 C16 . . 119.8(2) ?
C20 C21 H21 . . 120.1 ?
C16 C21 H21 . . 120.1 ?
C23 C22 C27 . . 118.88(18) ?
C23 C22 P1 . . 120.80(15) ?
C27 C22 P1 . . 120.15(15) ?
C22 C23 C24 . . 120.3(2) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C25 C24 C23 . . 120.3(2) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.0(2) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C27 . . 120.2(2) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C22 C27 C26 . . 120.3(2) ?
C22 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd S1 . 2.6079(5) y
Cd S2 . 2.6175(5) y
Cd S3 . 2.6029(5) y
Cd S4 . 2.6273(5) y
Cd P1 . 2.6539(5) y
Fe C11 . 2.0308(17) ?
Fe C12 . 2.0390(18) ?
Fe C14 . 2.0453(19) ?
Fe C15 . 2.0366(19) ?
Fe C13 . 2.0521(19) ?
S1 C1 . 1.7269(19) y
S2 C1 . 1.7196(19) y
S3 C6 . 1.7310(19) y
S4 C6 . 1.7257(19) y
P1 C11 . 1.8006(19) y
P1 C16 . 1.8144(19) y
P1 C22 . 1.8212(18) y
N1 C1 . 1.328(2) y
N1 C4 . 1.470(2) ?
N1 C2 . 1.472(3) ?
N2 C6 . 1.322(2) y
N2 C9 . 1.474(3) ?
N2 C7 . 1.475(3) ?
C2 C3 . 1.506(4) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 H3C . 0.9700 ?
C4 C5 . 1.509(3) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 H5C . 0.9700 ?
C7 C8 . 1.508(3) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 H8C . 0.9700 ?
C9 C10 . 1.493(3) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10 H10C . 0.9700 ?
C11 C15 . 1.434(3) ?
C11 C12 . 1.424(3) ?
C12 C13 . 1.416(3) ?
C12 H12 . 0.9400 ?
C13 C14 . 1.405(3) ?
C13 H13 . 0.9400 ?
C14 C15 . 1.418(3) ?
C14 H14 . 0.9400 ?
C15 H15 . 0.9400 ?
C16 C21 . 1.392(3) ?
C16 C17 . 1.394(3) ?
C17 C18 . 1.379(3) ?
C17 H17 . 0.9400 ?
C18 C19 . 1.369(5) ?
C18 H18 . 0.9400 ?
C19 C20 . 1.377(4) ?
C19 H19 . 0.9400 ?
C20 C21 . 1.382(3) ?
C20 H20 . 0.9400 ?
C21 H21 . 0.9400 ?
C22 C23 . 1.384(3) ?
C22 C27 . 1.390(3) ?
C23 C24 . 1.389(3) ?
C23 H23 . 0.9400 ?
C24 C25 . 1.378(3) ?
C24 H24 . 0.9400 ?
C25 C26 . 1.366(4) ?
C25 H25 . 0.9400 ?
C26 C27 . 1.393(3) ?
C26 H26 . 0.9400 ?
C27 H27 . 0.9400 ?
