#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:26:52 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/99/7049982.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_7049982
loop_
_publ_author_name
'Shen, Fu-Xing'
'Pi, Qian'
'Shi, Le'
'Shao, Dong'
'Li, Hong-Qing'
'Sun, Yu-Chen'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin crossover in hydrogen-bonded frameworks of FeII complexes
 with organodisulfonate anions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8815
_journal_page_last               8825
_journal_paper_doi               10.1039/c9dt01326a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C30 H33 Fe N9 O10 S2'
_chemical_formula_weight         799.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.274(4)
_cell_angle_beta                 92.164(4)
_cell_angle_gamma                93.929(5)
_cell_formula_units_Z            2
_cell_length_a                   10.291(3)
_cell_length_b                   10.517(3)
_cell_length_c                   16.442(4)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.30
_cell_volume                     1717.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11968
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7951
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0462
_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)+(0.0754P)²+0.6300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6335
_reflns_number_total             7951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01326a2.cif
_cod_data_source_block           4-298K
_cod_depositor_comments
'Adding full bibliography for 7049980--7049987.cif.'
_cod_original_cell_volume        1717.9(8)
_cod_database_code               7049982
_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_min   0.843
_shelx_estimated_absorpt_t_max   0.858
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
Fe1 Fe 0.87828(3) 0.68965(3) 0.24761(2) 0.03962(11) Uani 1 1 d . .
C1 C 1.0113(3) 0.5220(3) 0.34859(16) 0.0526(6) Uani 1 1 d . .
H1A H 1.0936 0.4923 0.3642 0.063 Uiso 1 1 calc R U
H1B H 0.9428 0.4546 0.3501 0.063 Uiso 1 1 calc R U
C2 C 0.9866(2) 0.6479(3) 0.41048(15) 0.0468(5) Uani 1 1 d . .
C3 C 1.0254(3) 0.6782(3) 0.49470(17) 0.0624(7) Uani 1 1 d . .
H3A H 1.0778 0.6236 0.5157 0.075 Uiso 1 1 calc R U
C4 C 0.9854(4) 0.7906(4) 0.54735(17) 0.0740(9) Uani 1 1 d . .
H4A H 1.0101 0.8123 0.6044 0.089 Uiso 1 1 calc R U
C5 C 0.9093(3) 0.8696(3) 0.51497(18) 0.0694(8) Uani 1 1 d . .
H5A H 0.8807 0.9450 0.5499 0.083 Uiso 1 1 calc R U
C6 C 0.8748(3) 0.8363(3) 0.42946(16) 0.0519(6) Uani 1 1 d . .
C7 C 0.7876(4) 0.9125(3) 0.3882(2) 0.0813(10) Uani 1 1 d . .
H7A H 0.7030 0.9113 0.4123 0.098 Uiso 1 1 calc R U
H7B H 0.8236 1.0033 0.4013 0.098 Uiso 1 1 calc R U
C8 C 1.0659(2) 0.7549(3) 0.12069(18) 0.0546(6) Uani 1 1 d . .
H8A H 1.1350 0.6967 0.1206 0.066 Uiso 1 1 calc R U
H8B H 1.0969 0.8238 0.0947 0.066 Uiso 1 1 calc R U
C9 C 0.9483(2) 0.6785(2) 0.07019(15) 0.0452(5) Uani 1 1 d . .
C10 C 0.9371(3) 0.6439(3) -0.01663(17) 0.0626(8) Uani 1 1 d . .
H10A H 1.0037 0.6690 -0.0475 0.075 Uiso 1 1 calc R U
C11 C 0.8262(4) 0.5721(3) -0.05674(17) 0.0711(9) Uani 1 1 d . .
H11A H 0.8162 0.5503 -0.1151 0.085 Uiso 1 1 calc R U
C12 C 0.7297(3) 0.5321(3) -0.01023(17) 0.0663(8) Uani 1 1 d . .
H12A H 0.6549 0.4822 -0.0367 0.080 Uiso 1 1 calc R U
C13 C 0.7464(3) 0.5680(3) 0.07668(15) 0.0531(6) Uani 1 1 d . .
C14 C 0.6478(3) 0.5331(4) 0.13348(19) 0.0798(10) Uani 1 1 d . .
H14A H 0.5766 0.5894 0.1354 0.096 Uiso 1 1 calc R U
H14B H 0.6125 0.4429 0.1106 0.096 Uiso 1 1 calc R U
C15 C 0.3804(2) 0.7177(3) 0.41552(16) 0.0533(6) Uani 1 1 d . .
C16 C 0.3528(2) 0.5945(3) 0.42708(18) 0.0601(7) Uani 1 1 d . .
H16A H 0.3305 0.5232 0.3814 0.072 Uiso 1 1 calc R U
C17 C 0.3587(2) 0.5775(3) 0.50846(19) 0.0591(7) Uani 1 1 d . .
C18 C 0.3909(3) 0.6797(3) 0.57719(19) 0.0636(7) Uani 1 1 d . .
H18A H 0.3918 0.6669 0.6312 0.076 Uiso 1 1 calc R U
C19 C 0.4218(3) 0.8017(3) 0.56422(17) 0.0644(7) Uani 1 1 d . .
H19A H 0.4449 0.8718 0.6105 0.077 Uiso 1 1 calc R U
C20 C 0.4200(2) 0.8247(3) 0.48402(16) 0.0546(6) Uani 1 1 d . .
C21 C 0.4597(3) 0.9559(3) 0.47355(17) 0.0581(6) Uani 1 1 d . .
H21A H 0.4258 0.9788 0.4263 0.070 Uiso 1 1 calc R U
C22 C 0.7685(2) 0.0470(2) 0.11902(13) 0.0387(4) Uani 1 1 d . .
C23 C 0.6402(2) 0.0085(2) 0.12966(15) 0.0476(5) Uani 1 1 d . .
H23A H 0.6003 0.0469 0.1785 0.057 Uiso 1 1 calc R U
C24 C 0.5723(2) -0.0873(2) 0.06712(17) 0.0498(6) Uani 1 1 d . .
C25 C 0.6264(2) -0.1433(3) -0.00708(18) 0.0538(6) Uani 1 1 d . .
H25A H 0.5788 -0.2067 -0.0491 0.065 Uiso 1 1 calc R U
C26 C 0.7538(2) -0.1025(2) -0.01735(15) 0.0479(5) Uani 1 1 d . .
H26A H 0.7907 -0.1386 -0.0678 0.058 Uiso 1 1 calc R U
C27 C 0.8298(2) -0.0095(2) 0.04475(13) 0.0381(4) Uani 1 1 d . .
C28 C 0.9669(2) 0.0262(2) 0.03298(13) 0.0403(5) Uani 1 1 d . .
H28A H 1.0113 0.0913 0.0756 0.048 Uiso 1 1 calc R U
C29 C 0.2614(7) 0.1663(9) 0.2700(4) 0.224(5) Uani 1 1 d . U
H29A H 0.1765 0.1972 0.2649 0.336 Uiso 1 1 calc R U
H29B H 0.2824 0.1688 0.3278 0.336 Uiso 1 1 calc R U
H29C H 0.2616 0.0776 0.2364 0.336 Uiso 1 1 calc R U
C30 C 0.3564(8) 0.2491(8) 0.2415(4) 0.154(2) Uani 1 1 d . U
N1 N 1.0153(2) 0.54035(19) 0.26331(13) 0.0479(5) Uani 1 1 d . .
H1C H 0.9926 0.4642 0.2261 0.057 Uiso 1 1 calc R U
H1D H 1.0960 0.5673 0.2541 0.057 Uiso 1 1 calc R U
N2 N 0.91503(18) 0.72855(19) 0.37923(11) 0.0407(4) Uani 1 1 d . .
N3 N 0.7691(2) 0.8650(2) 0.29851(15) 0.0571(5) Uani 1 1 d . .
H3B H 0.7950 0.9290 0.2747 0.069 Uiso 1 1 calc R U
H3C H 0.6844 0.8442 0.2848 0.069 Uiso 1 1 calc R U
N4 N 1.03552(19) 0.8138(2) 0.20749(14) 0.0479(5) Uani 1 1 d . .
H4B H 1.0098 0.8941 0.2115 0.058 Uiso 1 1 calc R U
H4C H 1.1068 0.8211 0.2413 0.058 Uiso 1 1 calc R U
N5 N 0.85357(19) 0.64079(19) 0.11504(11) 0.0432(4) Uani 1 1 d . .
N6 N 0.7020(2) 0.5471(3) 0.21863(15) 0.0681(7) Uani 1 1 d . .
H6A H 0.7233 0.4690 0.2244 0.082 Uiso 1 1 calc R U
H6B H 0.6420 0.5747 0.2551 0.082 Uiso 1 1 calc R U
N7 N 0.3269(2) 0.4463(3) 0.5207(2) 0.0765(8) Uani 1 1 d . .
N8 N 0.4372(2) -0.1303(3) 0.07930(19) 0.0685(7) Uani 1 1 d . .
N9 N 0.4346(7) 0.3245(8) 0.2125(4) 0.191(3) Uani 1 1 d . U
O1 O 0.3051(3) 0.6168(3) 0.25926(15) 0.0965(9) Uani 1 1 d . .
O2 O 0.4925(2) 0.7748(3) 0.28921(14) 0.0873(8) Uani 1 1 d . .
O3 O 0.2765(2) 0.8441(3) 0.31698(15) 0.0914(8) Uani 1 1 d . .
O4 O 0.7611(3) 0.2045(3) 0.26627(15) 0.1122(11) Uani 1 1 d . .
O5 O 0.9548(2) 0.0976(2) 0.23357(14) 0.0780(7) Uani 1 1 d . .
O6 O 0.9041(3) 0.27142(19) 0.17137(13) 0.0832(7) Uani 1 1 d . .
O7 O 0.3337(3) 0.4318(3) 0.5920(2) 0.1021(9) Uani 1 1 d . .
O8 O 0.2983(3) 0.3567(3) 0.4592(2) 0.1141(10) Uani 1 1 d . .
O9 O 0.3841(2) -0.0697(3) 0.13940(18) 0.0976(8) Uani 1 1 d . .
O10 O 0.3818(3) -0.2208(3) 0.0258(2) 0.1239(12) Uani 1 1 d . .
S1 S 0.36331(6) 0.73978(9) 0.31048(4) 0.0658(2) Uani 1 1 d . .
S2 S 0.85419(6) 0.16658(6) 0.20510(3) 0.04551(15) Uani 1 1 d . .
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'
S S 0.1246 0.1234 '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'
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
N5 Fe1 N2 175.49(7) .
N5 Fe1 N3 108.34(8) .
N2 Fe1 N3 76.04(8) .
N5 Fe1 N4 75.50(8) .
N2 Fe1 N4 103.65(8) .
N3 Fe1 N4 91.35(8) .
N5 Fe1 N6 75.75(8) .
N2 Fe1 N6 105.21(8) .
N3 Fe1 N6 95.18(10) .
N4 Fe1 N6 151.14(8) .
N5 Fe1 N1 99.56(7) .
N2 Fe1 N1 76.00(7) .
N3 Fe1 N1 151.90(8) .
N4 Fe1 N1 92.41(8) .
N6 Fe1 N1 94.85(10) .
N1 C1 C2 111.0(2) .
N1 C1 H1A 109.4 .
C2 C1 H1A 109.4 .
N1 C1 H1B 109.4 .
C2 C1 H1B 109.4 .
H1A C1 H1B 108.0 .
N2 C2 C3 120.8(3) .
N2 C2 C1 114.9(2) .
C3 C2 C1 124.2(2) .
C2 C3 C4 119.0(3) .
C2 C3 H3A 120.5 .
C4 C3 H3A 120.5 .
C5 C4 C3 119.5(3) .
C5 C4 H4A 120.3 .
C3 C4 H4A 120.3 .
C4 C5 C6 119.4(3) .
C4 C5 H5A 120.3 .
C6 C5 H5A 120.3 .
N2 C6 C5 120.6(3) .
N2 C6 C7 115.6(2) .
C5 C6 C7 123.8(3) .
N3 C7 C6 114.9(2) .
N3 C7 H7A 108.5 .
C6 C7 H7A 108.5 .
N3 C7 H7B 108.5 .
C6 C7 H7B 108.5 .
H7A C7 H7B 107.5 .
N4 C8 C9 111.50(19) .
N4 C8 H8A 109.3 .
C9 C8 H8A 109.3 .
N4 C8 H8B 109.3 .
C9 C8 H8B 109.3 .
H8A C8 H8B 108.0 .
N5 C9 C10 120.7(3) .
N5 C9 C8 115.5(2) .
C10 C9 C8 123.8(2) .
C11 C10 C9 119.1(3) .
C11 C10 H10A 120.4 .
C9 C10 H10A 120.4 .
C10 C11 C12 119.9(2) .
C10 C11 H11A 120.1 .
C12 C11 H11A 120.1 .
C13 C12 C11 118.7(3) .
C13 C12 H12A 120.6 .
C11 C12 H12A 120.6 .
N5 C13 C12 120.8(3) .
N5 C13 C14 115.6(2) .
C12 C13 C14 123.6(3) .
N6 C14 C13 112.7(2) .
N6 C14 H14A 109.1 .
C13 C14 H14A 109.1 .
N6 C14 H14B 109.1 .
C13 C14 H14B 109.1 .
H14A C14 H14B 107.8 .
C16 C15 C20 120.8(3) .
C16 C15 S1 118.3(2) .
C20 C15 S1 120.9(2) .
C15 C16 C17 118.9(3) .
C15 C16 H16A 120.6 .
C17 C16 H16A 120.6 .
C18 C17 C16 122.3(3) .
C18 C17 N7 119.0(3) .
C16 C17 N7 118.7(3) .
C17 C18 C19 118.0(3) .
C17 C18 H18A 121.0 .
C19 C18 H18A 121.0 .
C18 C19 C20 122.4(3) .
C18 C19 H19A 118.8 .
C20 C19 H19A 118.8 .
C19 C20 C15 117.5(3) .
C19 C20 C21 120.1(3) .
C15 C20 C21 122.4(2) .
C21 C21 C20 124.6(3) 2_676
C21 C21 H21A 117.7 2_676
C20 C21 H21A 117.7 .
C23 C22 C27 120.9(2) .
C23 C22 S2 117.14(17) .
C27 C22 S2 121.94(17) .
C24 C23 C22 119.3(2) .
C24 C23 H23A 120.3 .
C22 C23 H23A 120.3 .
C25 C24 C23 122.1(2) .
C25 C24 N8 118.6(2) .
C23 C24 N8 119.3(2) .
C24 C25 C26 117.9(2) .
C24 C25 H25A 121.0 .
C26 C25 H25A 121.0 .
C25 C26 C27 122.9(2) .
C25 C26 H26A 118.5 .
C27 C26 H26A 118.5 .
C26 C27 C22 116.8(2) .
C26 C27 C28 121.17(19) .
C22 C27 C28 122.03(19) .
C28 C28 C27 125.8(3) 2_755
C28 C28 H28A 117.1 2_755
C27 C28 H28A 117.1 .
C30 C29 H29A 109.5 .
C30 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C30 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N9 C30 C29 175.9(9) .
C1 N1 Fe1 109.71(15) .
C1 N1 H1C 109.7 .
Fe1 N1 H1C 109.7 .
C1 N1 H1D 109.7 .
Fe1 N1 H1D 109.7 .
H1C N1 H1D 108.2 .
C6 N2 C2 120.7(2) .
C6 N2 Fe1 120.11(17) .
C2 N2 Fe1 119.07(16) .
C7 N3 Fe1 112.79(17) .
C7 N3 H3B 109.0 .
Fe1 N3 H3B 109.0 .
C7 N3 H3C 109.0 .
Fe1 N3 H3C 109.0 .
H3B N3 H3C 107.8 .
C8 N4 Fe1 110.30(15) .
C8 N4 H4B 109.6 .
Fe1 N4 H4B 109.6 .
C8 N4 H4C 109.6 .
Fe1 N4 H4C 109.6 .
H4B N4 H4C 108.1 .
C13 N5 C9 120.7(2) .
C13 N5 Fe1 119.83(16) .
C9 N5 Fe1 119.37(16) .
C14 N6 Fe1 111.36(18) .
C14 N6 H6A 109.4 .
Fe1 N6 H6A 109.4 .
C14 N6 H6B 109.4 .
Fe1 N6 H6B 109.4 .
H6A N6 H6B 108.0 .
O8 N7 O7 123.3(4) .
O8 N7 C17 118.3(3) .
O7 N7 C17 118.4(3) .
O9 N8 O10 123.1(3) .
O9 N8 C24 118.5(3) .
O10 N8 C24 118.3(3) .
O2 S1 O1 114.26(17) .
O2 S1 O3 113.56(18) .
O1 S1 O3 111.83(17) .
O2 S1 C15 105.73(12) .
O1 S1 C15 105.86(15) .
O3 S1 C15 104.59(14) .
O4 S2 O6 113.60(19) .
O4 S2 O5 112.39(18) .
O6 S2 O5 112.90(17) .
O4 S2 C22 106.01(14) .
O6 S2 C22 106.33(11) .
O5 S2 C22 104.74(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 2.1137(19) .
Fe1 N2 2.1153(19) .
Fe1 N3 2.226(2) .
Fe1 N4 2.230(2) .
Fe1 N6 2.231(2) .
Fe1 N1 2.235(2) .
C1 N1 1.464(3) .
C1 C2 1.502(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.341(3) .
C2 C3 1.379(3) .
C3 C4 1.381(5) .
C3 H3A 0.9300 .
C4 C5 1.365(5) .
C4 H4A 0.9300 .
C5 C6 1.388(4) .
C5 H5A 0.9300 .
C6 N2 1.329(3) .
C6 C7 1.492(4) .
C7 N3 1.437(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.464(3) .
C8 C9 1.503(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N5 1.341(3) .
C9 C10 1.382(4) .
C10 C11 1.374(5) .
C10 H10A 0.9300 .
C11 C12 1.381(5) .
C11 H11A 0.9300 .
C12 C13 1.386(4) .
C12 H12A 0.9300 .
C13 N5 1.339(3) .
C13 C14 1.492(4) .
C14 N6 1.457(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.368(4) .
C15 C20 1.406(4) .
C15 S1 1.802(3) .
C16 C17 1.392(4) .
C16 H16A 0.9300 .
C17 C18 1.366(4) .
C17 N7 1.461(4) .
C18 C19 1.370(4) .
C18 H18A 0.9300 .
C19 C20 1.398(4) .
C19 H19A 0.9300 .
C20 C21 1.466(4) .
C21 C21 1.321(6) 2_676
C21 H21A 0.9300 .
C22 C23 1.384(3) .
C22 C27 1.412(3) .
C22 S2 1.800(2) .
C23 C24 1.378(4) .
C23 H23A 0.9300 .
C24 C25 1.374(4) .
C24 N8 1.469(3) .
C25 C26 1.381(4) .
C25 H25A 0.9300 .
C26 C27 1.398(3) .
C26 H26A 0.9300 .
C27 C28 1.467(3) .
C28 C28 1.325(4) 2_755
C28 H28A 0.9300 .
C29 C30 1.433(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N9 1.277(10) .
N1 H1C 0.8900 .
N1 H1D 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N7 O8 1.210(4) .
N7 O7 1.220(4) .
N8 O9 1.208(4) .
N8 O10 1.216(4) .
O1 S1 1.435(3) .
O2 S1 1.434(2) .
O3 S1 1.448(3) .
O4 S2 1.420(2) .
O5 S2 1.432(2) .
O6 S2 1.426(2) .
