#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:00:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179030 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122876.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_4122876
loop_
_publ_author_name
'Koumousi, Evangelia S.'
'Jeon, Ie-Rang'
'Gao, Qian'
'Dechambenoit, Pierre'
'Woodruff, Daniel N.'
'Merzeau, Pascal'
'Buisson, Lionel'
'Jia, Xiaolu'
'Li, Dongfeng'
'Volatron, Florence'
'Mathonière, Corine'
'Clérac, Rodolphe'
_publ_section_title
;
 Metal-to-Metal Electron Transfer in Co/Fe Prussian Blue Molecular
 Analogues: The Ultimate Miniaturization.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15461
_journal_page_last               15464
_journal_paper_doi               10.1021/ja508094h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C41 H35 B Co Fe N14, 2(C3 H7 N O), C F3 S O3'
_chemical_formula_sum            'C48 H49 B Co F3 Fe N16 O5 S'
_chemical_formula_weight         1144.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.843(3)
_cell_length_b                   15.396(2)
_cell_length_c                   17.670(3)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.45
_cell_volume                     5126.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            137247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         1.754
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0595
_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)+(0.0884P)²+13.8093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             5262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja508094h_si_003.cif
_cod_data_source_block           1.2DMF_180K
_cod_depositor_comments
'Adding full bibliography for 4122873--4122877.cif.'
_cod_original_cell_volume        5126.3(14)
_cod_database_code               4122876
#BEGIN Tags that were not found in dictionaries:
_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   0.931
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.67076(3) 0.2500 0.11147(3) 0.02097(18) Uani 1 2 d S T P . .
Fe1 Fe 0.40804(3) 0.2500 0.05122(4) 0.02238(19) Uani 1 2 d S T P . .
N1 N 0.65217(15) 0.35294(18) 0.19092(15) 0.0260(6) Uani 1 1 d . . . . .
N2 N 0.77702(19) 0.2500 0.1493(2) 0.0209(8) Uani 1 2 d S T P . .
N3 N 0.69779(15) 0.35940(19) 0.04284(15) 0.0267(6) Uani 1 1 d . . . . .
N5 N 0.36992(16) 0.3303(2) -0.09140(17) 0.0310(7) Uani 1 1 d . . . . .
N7 N 0.3029(2) 0.2500 0.0424(3) 0.0315(9) Uani 1 2 d S T P . .
N4 N 0.41231(15) 0.33834(19) -0.02965(16) 0.0275(6) Uani 1 1 d . . . . .
N8 N 0.5677(2) 0.2500 0.0747(2) 0.0290(9) Uani 1 2 d S T P . .
C10 C 0.76827(17) 0.4104(2) 0.15137(18) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.81229(17) 0.3260(2) 0.15048(17) 0.0227(6) Uani 1 1 d . . . . .
N6 N 0.2729(2) 0.2500 -0.0269(3) 0.0359(10) Uani 1 2 d S T P . .
N9 N 0.4084(2) 0.1063(2) 0.17225(19) 0.0430(8) Uani 1 1 d . . . . .
C12 C 0.74304(19) 0.5037(2) 0.0342(2) 0.0307(7) Uani 1 1 d . . . . .
H12 H 0.7701 0.5483 0.0548 0.037 Uiso 1 1 calc R U . . .
C11 C 0.73572(17) 0.4250(2) 0.07276(19) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.88588(18) 0.3278(2) 0.1499(2) 0.0303(7) Uani 1 1 d . . . . .
H7 H 0.9101 0.3804 0.1508 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9227(3) 0.2500 0.1478(3) 0.0359(12) Uani 1 2 d S T P . .
H8 H 0.9720 0.2500 0.1451 0.043 Uiso 1 2 calc R U P . .
C22 C 0.5076(3) 0.2500 0.0641(3) 0.0241(9) Uani 1 2 d S T P . .
C5 C 0.70717(18) 0.4037(2) 0.20914(18) 0.0261(7) Uani 1 1 d . . . . .
C9 C 0.8165(2) 0.4872(2) 0.1724(2) 0.0350(8) Uani 1 1 d . . . . .
H9A H 0.8513 0.4956 0.1333 0.053 Uiso 1 1 calc R U . . .
H9B H 0.8401 0.4751 0.2194 0.053 Uiso 1 1 calc R U . . .
H9C H 0.7884 0.5388 0.1776 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7067(2) 0.4519(3) 0.2760(2) 0.0375(9) Uani 1 1 d . . . . .
H4 H 0.7460 0.4846 0.2900 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7098(2) 0.5148(3) -0.0349(2) 0.0368(9) Uani 1 1 d . . . . .
H13 H 0.7139 0.5672 -0.0608 0.044 Uiso 1 1 calc R U . . .
C23 C 0.40714(18) 0.1611(2) 0.1283(2) 0.0299(7) Uani 1 1 d . . . . .
N11 N 0.1684(4) 0.7500 0.1134(4) 0.0655(17) Uani 1 2 d S T P . .
C18 C 0.3853(2) 0.3943(3) -0.1406(2) 0.0419(9) Uani 1 1 d . . . . .
H18 H 0.3635 0.4030 -0.1872 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2501(3) 0.2500 0.0931(4) 0.0408(13) Uani 1 2 d S T P . .
H21 H 0.2560 0.2500 0.1454 0.049 Uiso 1 2 calc R U P . .
C16 C 0.4536(2) 0.4074(2) -0.0415(2) 0.0354(8) Uani 1 1 d . . . . .
H16 H 0.4878 0.4276 -0.0079 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6706(2) 0.4479(3) -0.0648(2) 0.0384(9) Uani 1 1 d . . . . .
H14 H 0.6475 0.4541 -0.1110 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2016(3) 0.2500 -0.0194(5) 0.0527(17) Uani 1 2 d S T P . .
H19 H 0.1691 0.2500 -0.0590 0.063 Uiso 1 2 calc R U P . .
C1 C 0.59309(19) 0.3556(3) 0.2336(2) 0.0335(8) Uani 1 1 d . . . . .
H1 H 0.5540 0.3229 0.2189 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5885(2) 0.4051(3) 0.2983(2) 0.0442(10) Uani 1 1 d . . . . .
H2 H 0.5465 0.4075 0.3258 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4383(2) 0.4444(3) -0.1107(2) 0.0455(10) Uani 1 1 d . . . . .
H17 H 0.4594 0.4930 -0.1323 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6664(2) 0.3714(3) -0.0246(2) 0.0348(8) Uani 1 1 d . . . . .
H15 H 0.6405 0.3258 -0.0452 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6464(3) 0.4502(3) 0.3211(2) 0.0500(11) Uani 1 1 d . . . . .
H3 H 0.6457 0.4799 0.3669 0.060 Uiso 1 1 calc R U . . .
B1 B 0.3210(3) 0.2500 -0.0972(4) 0.0348(13) Uani 1 2 d S T P . .
H1A H 0.2935 0.2500 -0.1442 0.042 Uiso 1 2 calc R U P . .
N10 N 0.0633(6) 0.2500 0.7547(6) 0.116(3) Uani 1 2 d S T P . .
O5 O 0.2125(6) 0.6519(6) 0.2013(5) 0.086(3) Uani 0.5 1 d . . P . .
C20 C 0.1852(3) 0.2500 0.0557(5) 0.0567(18) Uani 1 2 d S T P . .
H20 H 0.1402 0.2500 0.0773 0.068 Uiso 1 2 calc R U P . .
C24 C -0.0135(12) 0.2500 0.7885(19) 0.279(15) Uani 1 2 d S T P A .
C25 C 0.0852(12) 0.3255(16) 0.7389(14) 0.344(15) Uani 1 1 d . . . A 1
O4 O 0.1551(9) 0.3336(13) 0.7146(10) 0.183(7) Uani 0.5 1 d . . P A 1
S1 S 0.02681(12) 1.0189(3) -0.01015(14) 0.1098(14) Uani 0.5 1 d . . P B 1
O1 O -0.0173(3) 0.9480(8) 0.0907(3) 0.231(5) Uani 0.5 1 d . . P C 1
O2 O -0.0116(3) 0.8802(7) -0.0259(3) 0.193(4) Uani 0.5 1 d . . P D 1
O3 O 0.0967(2) 1.0177(9) 0.0018(3) 0.295(8) Uani 0.5 1 d . . P B 1
C28 C 0.2085(16) 0.717(2) 0.1697(14) 0.077(8) Uani 0.25 1 d . . P E 1
C26 C 0.1372(13) 0.8243(12) 0.0668(10) 0.130(7) Uani 0.5 1 d . . P E 1
C30 C 0.02681(12) 1.0189(3) -0.01015(14) 0.1098(14) Uani 0.5 1 d . . P F 2
F1 F -0.0173(3) 0.9480(8) 0.0907(3) 0.231(5) Uani 0.5 1 d . . P G 2
F2 F -0.0116(3) 0.8802(7) -0.0259(3) 0.193(4) Uani 0.5 1 d . . P H 2
F3 F 0.0967(2) 1.0177(9) 0.0018(3) 0.295(8) Uani 0.5 1 d . . P F 2
C29 C 0.1842(9) 0.6698(9) 0.1483(10) 0.085(4) Uani 0.5 1 d . . P E 2
C27 C 0.1422(10) 0.7500 0.0413(8) 0.078(5) Uani 0.5 2 d S T P E 2
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'
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N8 Co1 N2 179.97(15) . .
N8 Co1 N3 92.64(11) . 8_565
N2 Co1 N3 87.34(10) . 8_565
N8 Co1 N3 92.64(11) . .
N2 Co1 N3 87.34(10) . .
N3 Co1 N3 104.03(15) 8_565 .
N8 Co1 N1 93.02(11) . 8_565
N2 Co1 N1 87.01(10) . 8_565
N3 Co1 N1 80.10(11) 8_565 8_565
N3 Co1 N1 172.83(11) . 8_565
N8 Co1 N1 93.02(11) . .
N2 Co1 N1 87.00(10) . .
N3 Co1 N1 172.83(11) 8_565 .
N3 Co1 N1 80.10(11) . .
N1 Co1 N1 95.21(15) 8_565 .
C22 Fe1 C23 85.64(14) . 8_565
C22 Fe1 C23 85.64(14) . .
C23 Fe1 C23 90.3(2) 8_565 .
C22 Fe1 N4 92.66(13) . .
C23 Fe1 N4 91.29(14) 8_565 .
C23 Fe1 N4 177.59(14) . .
C22 Fe1 N4 92.66(13) . 8_565
C23 Fe1 N4 177.59(14) 8_565 8_565
C23 Fe1 N4 91.29(14) . 8_565
N4 Fe1 N4 87.08(17) . 8_565
C22 Fe1 N7 177.59(19) . .
C23 Fe1 N7 92.66(14) 8_565 .
C23 Fe1 N7 92.66(14) . .
N4 Fe1 N7 89.09(13) . .
N4 Fe1 N7 89.08(13) 8_565 .
C5 N1 C1 119.2(3) . .
C5 N1 Co1 117.6(2) . .
C1 N1 Co1 121.6(2) . .
C6 N2 C6 120.8(4) 8_565 .
C6 N2 Co1 118.24(19) 8_565 .
C6 N2 Co1 118.24(19) . .
C15 N3 C11 118.6(3) . .
C15 N3 Co1 120.5(2) . .
C11 N3 Co1 119.7(2) . .
C18 N5 N4 109.0(3) . .
C18 N5 B1 132.2(4) . .
N4 N5 B1 118.4(3) . .
C21 N7 N6 107.2(4) . .
C21 N7 Fe1 133.5(4) . .
N6 N7 Fe1 119.3(3) . .
C16 N4 N5 106.8(3) . .
C16 N4 Fe1 133.3(3) . .
N5 N4 Fe1 119.7(2) . .
C22 N8 Co1 171.0(4) . .
C11 C10 C9 110.0(3) . .
C11 C10 C6 109.2(3) . .
C9 C10 C6 109.4(3) . .
C11 C10 C5 108.1(3) . .
C9 C10 C5 109.5(3) . .
C6 C10 C5 110.6(3) . .
N2 C6 C7 120.7(3) . .
N2 C6 C10 117.9(3) . .
C7 C6 C10 121.5(3) . .
N7 N6 C19 109.2(5) . .
N7 N6 B1 119.0(4) . .
C19 N6 B1 131.8(5) . .
C13 C12 C11 119.6(4) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
N3 C11 C12 120.8(3) . .
N3 C11 C10 117.2(3) . .
C12 C11 C10 122.0(3) . .
C8 C7 C6 119.0(3) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C7 119.8(5) . 8_565
C7 C8 H8 120.1 . .
C7 C8 H8 120.1 8_565 .
N8 C22 Fe1 177.4(4) . .
N1 C5 C4 120.6(3) . .
N1 C5 C10 117.3(3) . .
C4 C5 C10 122.0(3) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C14 C13 C12 119.4(3) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
N9 C23 Fe1 177.2(3) . .
C27 N11 C29 119.0(8) . .
C27 N11 C29 119.0(8) . 8_575
C29 N11 C29 121.9(17) . 8_575
C28 N11 C26 109.2(15) . 8_575
C28 N11 C26 153.6(17) 8_575 8_575
C28 N11 C26 153.6(17) . .
C28 N11 C26 109.2(15) 8_575 .
C26 N11 C26 97.1(18) 8_575 .
N5 C18 C17 108.7(4) . .
N5 C18 H18 125.6 . .
C17 C18 H18 125.6 . .
N7 C21 C20 109.6(6) . .
N7 C21 H21 125.2 . .
C20 C21 H21 125.2 . .
N4 C16 C17 110.3(4) . .
N4 C16 H16 124.9 . .
C17 C16 H16 124.9 . .
C13 C14 C15 118.2(3) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
N6 C19 C20 108.7(6) . .
N6 C19 H19 125.6 . .
C20 C19 H19 125.6 . .
N1 C1 C2 122.3(4) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 118.7(4) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C18 C17 C16 105.2(4) . .
C18 C17 H17 127.4 . .
C16 C17 H17 127.4 . .
N3 C15 C14 123.4(4) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
N6 B1 N5 107.3(3) . 8_565
N6 B1 N5 107.3(3) . .
N5 B1 N5 106.3(4) 8_565 .
N6 B1 H1A 111.8 . .
N5 B1 H1A 111.8 8_565 .
N5 B1 H1A 111.8 . .
C25 N10 C25 134(3) 8_565 .
C25 N10 C24 112.6(13) 8_565 .
C25 N10 C24 112.6(13) . .
C19 C20 C21 105.3(6) . .
C19 C20 H20 127.3 . .
C21 C20 H20 127.3 . .
N10 C25 O4 117(2) . .
S1 S1 O3 139.9(8) 5_575 .
S1 S1 O1 109.7(4) 5_575 5_575
O3 S1 O1 105.6(5) . 5_575
S1 S1 O2 100.7(4) 5_575 5_575
O3 S1 O2 96.9(6) . 5_575
O1 S1 O2 91.4(5) 5_575 5_575
C28 C28 O5 150.6(15) 8_575 .
C28 C28 N11 67.8(13) 8_575 .
O5 C28 N11 136(3) . .
O5 C29 N11 133.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 2.047(4) .
Co1 N2 2.111(4) .
Co1 N3 2.137(3) 8_565
Co1 N3 2.137(3) .
Co1 N1 2.146(3) 8_565
Co1 N1 2.146(3) .
Fe1 C22 1.891(5) .
Fe1 C23 1.931(4) 8_565
Fe1 C23 1.931(4) .
Fe1 N4 1.974(3) .
Fe1 N4 1.974(3) 8_565
Fe1 N7 1.987(4) .
N1 C5 1.338(5) .
N1 C1 1.345(4) .
N2 C6 1.346(4) 8_565
N2 C6 1.346(4) .
N3 C15 1.343(4) .
N3 C11 1.346(4) .
N5 C18 1.345(5) .
N5 N4 1.358(4) .
N5 B1 1.546(5) .
N7 C21 1.339(7) .
N7 N6 1.350(6) .
N4 C16 1.333(5) .
N8 C22 1.148(6) .
C10 C11 1.535(5) .
C10 C9 1.537(5) .
C10 C6 1.542(4) .
C10 C5 1.542(5) .
C6 C7 1.387(5) .
N6 C19 1.349(7) .
N6 B1 1.538(8) .
N9 C23 1.147(5) .
C12 C13 1.382(5) .
C12 C11 1.396(5) .
C12 H12 0.9300 .
C7 C8 1.384(4) .
C7 H7 0.9300 .
C8 C7 1.384(4) 8_565
C8 H8 0.9300 .
C5 C4 1.394(5) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C4 C3 1.388(6) .
C4 H4 0.9300 .
C13 C14 1.374(6) .
C13 H13 0.9300 .
N11 C28 1.35(3) .
N11 C28 1.35(3) 8_575
N11 C27 1.365(17) .
N11 C29 1.412(14) .
N11 C29 1.412(14) 8_575
N11 C26 1.526(17) 8_575
N11 C26 1.526(17) .
C18 C17 1.367(6) .
C18 H18 0.9300 .
C21 C20 1.390(9) .
C21 H21 0.9300 .
C16 C17 1.379(6) .
C16 H16 0.9300 .
C14 C15 1.378(5) .
C14 H14 0.9300 .
C19 C20 1.363(11) .
C19 H19 0.9300 .
C1 C2 1.376(6) .
C1 H1 0.9300 .
C2 C3 1.354(6) .
C2 H2 0.9300 .
C17 H17 0.9300 .
C15 H15 0.9300 .
C3 H3 0.9300 .
B1 N5 1.546(5) 8_565
B1 H1A 0.9800 .
N10 C25 1.264(19) 8_565
N10 C25 1.264(19) .
N10 C24 1.57(2) .
O5 C29 1.112(19) .
O5 C28 1.15(3) .
C20 H20 0.9300 .
C25 O4 1.39(2) .
S1 S1 1.220(7) 5_575
S1 O3 1.333(4) .
S1 O1 1.522(7) 5_575
S1 O2 1.703(9) 5_575
O1 S1 1.522(7) 5_575
O2 S1 1.704(9) 5_575
C28 C28 1.02(6) 8_575
