#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338119.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_4338119
loop_
_publ_author_name
'Bartelmess, Juergen'
'Francis, Aaron J.'
'El Roz, Karim A.'
'Castellano, Felix N.'
'Weare, Walter W.'
'Sommer, Roger D.'
_publ_section_title
;
 Light-Driven Hydrogen Evolution by BODIPY-Sensitized Cobaloxime
 Catalysts.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4527
_journal_page_last               4534
_journal_paper_doi               10.1021/ic500218q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C26 H30 B Cl Co F2 I2 N7 O4, (C H2 Cl2)0.5, (C4 H10 O)0.5
;
_chemical_formula_sum            'C28.5 H36 B Cl2 Co F2 I2 N7 O4.5'
_chemical_formula_weight         981.08
_chemical_name_common            JBWW16
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.352(2)
_cell_angle_beta                 102.329(2)
_cell_angle_gamma                95.691(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6647(4)
_cell_length_b                   13.9199(5)
_cell_length_c                   16.0550(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      30.0314
_cell_measurement_theta_min      2.2254
_cell_volume                     1834.49(13)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54448
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.555
_refine_diff_density_min         -1.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         11375
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0421
_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)+(0.0469P)²+3.7291P]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                8838
_reflns_number_total             11375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500218q_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4338119--4338120.cif.'
_cod_original_formula_sum        'C28.50 H36 B Cl2 Co F2 I2 N7 O4.50'
_cod_database_code               4338119
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 1.10103(4) 0.60733(2) 0.43676(2) 0.04902(8) Uani d . . . 1 . .
I I2 0.91441(3) 1.32264(2) 0.29681(2) 0.04456(8) Uani d . . . 1 . .
Co Co1 0.18206(4) 0.77562(3) 0.07144(2) 0.01300(7) Uani d . . . 1 . .
Cl Cl1 -0.05897(7) 0.74234(5) -0.02022(4) 0.01946(12) Uani d . . . 1 . .
F F1 1.30676(19) 1.00842(14) 0.37537(11) 0.0251(4) Uani d . . . 1 . .
F F2 1.2536(2) 1.05473(15) 0.50825(11) 0.0272(4) Uani d . . . 1 . .
O O1 0.3113(2) 0.66314(15) -0.05824(13) 0.0206(4) Uani d . . . 1 . .
H H4 0.316(5) 0.780(3) -0.062(3) 0.031 Uiso d U . . 1 . .
O O2 0.0463(2) 0.70748(16) 0.20082(13) 0.0211(4) Uani d . . . 1 . .
O O3 0.0463(2) 0.88517(15) 0.19709(12) 0.0186(4) Uani d . . . 1 . .
H H2 0.036(5) 0.767(3) 0.202(3) 0.028 Uiso d U . . 1 . .
O O4 0.3139(2) 0.84082(16) -0.05952(13) 0.0203(4) Uani d . . . 1 . .
N N1 0.2452(3) 0.66095(17) 0.00960(14) 0.0163(4) Uani d . . . 1 . .
N N2 0.1181(2) 0.68330(17) 0.13459(14) 0.0165(4) Uani d . . . 1 . .
N N3 0.1182(2) 0.88931(17) 0.13240(14) 0.0157(4) Uani d . . . 1 . .
N N4 0.2484(3) 0.86723(17) 0.00882(14) 0.0160(4) Uani d . . . 1 . .
N N5 0.3917(2) 0.80992(16) 0.15364(14) 0.0149(4) Uani d . . . 1 . .
N N6 1.1030(3) 0.90386(19) 0.41138(15) 0.0196(4) Uani d . . . 1 . .
N N7 1.0566(3) 1.06865(18) 0.38160(15) 0.0191(4) Uani d . . . 1 . .
C C1 0.2240(3) 0.5804(2) 0.03751(18) 0.0178(5) Uani d . . . 1 . .
C C2 0.1480(3) 0.5938(2) 0.11184(18) 0.0188(5) Uani d . . . 1 . .
C C3 0.2715(4) 0.4852(2) -0.0023(2) 0.0246(6) Uani d . . . 1 . .
H H3A 0.3202 0.4945 -0.0504 0.037 Uiso calc U . R 1 . .
H H3B 0.1768 0.4345 -0.0248 0.037 Uiso calc U . R 1 . .
H H3C 0.3486 0.464 0.0421 0.037 Uiso calc U . R 1 . .
C C4 0.1065(4) 0.5137(2) 0.1566(2) 0.0250(6) Uani d . . . 1 . .
H H4A 0.0559 0.5404 0.2036 0.038 Uiso calc U . R 1 . .
H H4B 0.204 0.4889 0.1815 0.038 Uiso calc U . R 1 . .
H H4C 0.0325 0.4595 0.1142 0.038 Uiso calc U . R 1 . .
C C5 0.1540(3) 0.9716(2) 0.11012(17) 0.0175(5) Uani d . . . 1 . .
C C6 0.2307(3) 0.9583(2) 0.03607(17) 0.0172(5) Uani d . . . 1 . .
C C7 0.1204(4) 1.0686(2) 0.1557(2) 0.0252(6) Uani d . . . 1 . .
H H7A 0.0688 1.0586 0.2027 0.038 Uiso calc U . R 1 . .
H H7B 0.0494 1.0968 0.1138 0.038 Uiso calc U . R 1 . .
H H7C 0.2208 1.1141 0.1806 0.038 Uiso calc U . R 1 . .
C C8 0.2811(4) 1.0402(2) -0.0043(2) 0.0241(6) Uani d . . . 1 . .
H H8A 0.3291 1.0138 -0.0524 0.036 Uiso calc U . R 1 . .
H H8B 0.3597 1.0906 0.0398 0.036 Uiso calc U . R 1 . .
H H8C 0.1878 1.0702 -0.0269 0.036 Uiso calc U . R 1 . .
C C9 0.4049(3) 0.8485(2) 0.23899(17) 0.0172(5) Uani d . . . 1 . .
H H9 0.3106 0.8506 0.2601 0.021 Uiso calc U . R 1 . .
C C10 0.5517(3) 0.8856(2) 0.29726(17) 0.0183(5) Uani d . . . 1 . .
H H10 0.5575 0.9128 0.3571 0.022 Uiso calc U . R 1 . .
C C11 0.6902(3) 0.8822(2) 0.26669(17) 0.0161(5) Uani d . . . 1 . .
C C12 0.6761(3) 0.8386(2) 0.17899(17) 0.0182(5) Uani d . . . 1 . .
H H12 0.7687 0.8329 0.1567 0.022 Uiso calc U . R 1 . .
C C13 0.5261(3) 0.8036(2) 0.12473(17) 0.0170(5) Uani d . . . 1 . .
H H13 0.5174 0.7741 0.065 0.02 Uiso calc U . R 1 . .
C C14 0.8501(3) 0.9264(2) 0.32400(16) 0.0163(5) Uani d . . . 1 . .
C C25 1.2316(4) 1.2327(3) 0.4232(3) 0.0367(8) Uani d . . . 1 . .
H H25A 1.3092 1.1956 0.4518 0.055 Uiso calc U . R 1 . .
H H25B 1.2113 1.2865 0.4672 0.055 Uiso calc U . R 1 . .
H H25C 1.2742 1.2605 0.3798 0.055 Uiso calc U . R 1 . .
C C15 0.9467(3) 0.8655(2) 0.36282(17) 0.0173(5) Uani d . . . 1 . .
C C16 0.9168(3) 0.7639(2) 0.36421(18) 0.0216(5) Uani d . . . 1 . .
C C17 1.0574(4) 0.7438(2) 0.4135(2) 0.0264(6) Uani d . . . 1 . .
C C18 1.1700(3) 0.8305(2) 0.44158(19) 0.0242(6) Uani d . . . 1 . .
C C19 0.7700(4) 0.6902(3) 0.3215(2) 0.0319(7) Uani d . . . 1 . .
H H19A 0.7873 0.6258 0.3347 0.048 Uiso calc U . R 1 . .
H H19B 0.7468 0.684 0.258 0.048 Uiso calc U . R 1 . .
H H19C 0.6797 0.7125 0.3437 0.048 Uiso calc U . R 1 . .
C C20 1.3382(4) 0.8433(3) 0.4944(2) 0.0336(7) Uani d . . . 1 . .
H H20A 1.3878 0.9122 0.5038 0.05 Uiso calc U . R 1 . .
H H20B 1.3987 0.7992 0.4629 0.05 Uiso calc U . R 1 . .
H H20C 1.3384 0.8269 0.551 0.05 Uiso calc U . R 1 . .
C C21 1.0787(4) 1.1646(2) 0.3787(2) 0.0251(6) Uani d . . . 1 . .
C C22 0.9385(4) 1.1872(2) 0.3289(2) 0.0251(6) Uani d . . . 1 . .
C C23 0.8242(3) 1.1025(2) 0.30034(18) 0.0201(5) Uani d . . . 1 . .
C C24 0.9014(3) 1.0276(2) 0.33380(17) 0.0172(5) Uani d . . . 1 . .
C C26 0.6572(4) 1.0970(2) 0.2478(2) 0.0256(6) Uani d . . . 1 . .
H H26A 0.6411 1.1619 0.2354 0.038 Uiso calc U . R 1 . .
H H26B 0.5813 1.0777 0.2811 0.038 Uiso calc U . R 1 . .
H H26C 0.6399 1.0477 0.1927 0.038 Uiso calc U . R 1 . .
B B1 1.1857(3) 1.0102(3) 0.4208(2) 0.0197(6) Uani d . . . 1 . .
C C1S 0.4607(9) 0.3518(6) 0.1785(4) 0.0288(15) Uani d U P D 0.5 A 1
H H1SA 0.3795 0.3411 0.1225 0.035 Uiso calc U P R 0.5 A 1
H H1SB 0.5463 0.3122 0.1681 0.035 Uiso calc U P R 0.5 A 1
Cl Cl1S 0.5417(2) 0.47823(13) 0.21330(12) 0.0374(4) Uani d . P D 0.5 A 1
Cl Cl2S 0.3723(4) 0.3115(2) 0.25662(19) 0.0548(7) Uani d U P D 0.5 A 1
O O1S 0.4571(10) 0.4257(7) 0.3730(7) 0.088(3) Uani d . P . 0.5 B 2
C C3S 0.4976(15) 0.4353(11) 0.2948(11) 0.088(4) Uani d . P . 0.5 B 2
H H3SA 0.6151 0.4444 0.3028 0.106 Uiso calc U P R 0.5 B 2
H H3SB 0.4565 0.4931 0.2754 0.106 Uiso calc U P R 0.5 B 2
C C2S 0.4192(18) 0.3377(10) 0.2263(13) 0.099(6) Uani d U P . 0.5 B 2
H H2SA 0.4585 0.3358 0.1732 0.148 Uiso calc U P R 0.5 B 2
H H2SB 0.3029 0.3351 0.2119 0.148 Uiso calc U P R 0.5 B 2
H H2SC 0.4469 0.2807 0.2507 0.148 Uiso calc U P R 0.5 B 2
C C4S 0.5412(11) 0.5161(6) 0.4525(6) 0.120(3) Uani d . . . 1 . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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_3
_geom_angle
N3 Co1 N4 . 81.55(10)
N3 Co1 N2 . 98.86(10)
N4 Co1 N2 . 179.28(10)
N3 Co1 N1 . 179.68(10)
N4 Co1 N1 . 98.45(10)
N2 Co1 N1 . 81.14(10)
N3 Co1 N5 . 89.11(9)
N4 Co1 N5 . 89.05(9)
N2 Co1 N5 . 90.36(9)
N1 Co1 N5 . 91.21(9)
N3 Co1 Cl1 . 88.72(7)
N4 Co1 Cl1 . 90.16(7)
N2 Co1 Cl1 . 90.44(7)
N1 Co1 Cl1 . 90.96(7)
N5 Co1 Cl1 . 177.78(7)
N2 O2 H2 . 103.(3)
N4 O4 H4 . 102.(3)
C1 N1 O1 . 121.3(2)
C1 N1 Co1 . 116.67(19)
O1 N1 Co1 . 121.98(17)
C2 N2 O2 . 120.2(2)
C2 N2 Co1 . 116.81(18)
O2 N2 Co1 . 123.01(18)
C5 N3 O3 . 122.1(2)
C5 N3 Co1 . 116.47(18)
O3 N3 Co1 . 121.38(17)
C6 N4 O4 . 120.9(2)
C6 N4 Co1 . 116.47(18)
O4 N4 Co1 . 122.58(17)
C9 N5 C13 . 118.6(2)
C9 N5 Co1 . 120.56(17)
C13 N5 Co1 . 120.57(18)
C18 N6 C15 . 108.4(2)
C18 N6 B1 . 126.6(2)
C15 N6 B1 . 124.8(2)
C21 N7 C24 . 108.1(2)
C21 N7 B1 . 126.1(2)
C24 N7 B1 . 125.5(2)
N1 C1 C2 . 112.5(2)
N1 C1 C3 . 123.2(3)
C2 C1 C3 . 124.3(2)
N2 C2 C1 . 112.8(2)
N2 C2 C4 . 122.7(3)
C1 C2 C4 . 124.6(3)
C1 C3 H3A . 109.5
C1 C3 H3B . 109.5
H3A C3 H3B . 109.5
C1 C3 H3C . 109.5
H3A C3 H3C . 109.5
H3B C3 H3C . 109.5
C2 C4 H4A . 109.5
C2 C4 H4B . 109.5
H4A C4 H4B . 109.5
C2 C4 H4C . 109.5
H4A C4 H4C . 109.5
H4B C4 H4C . 109.5
N3 C5 C6 . 112.7(2)
N3 C5 C7 . 122.8(2)
C6 C5 C7 . 124.5(2)
N4 C6 C5 . 112.7(2)
N4 C6 C8 . 123.3(2)
C5 C6 C8 . 124.0(2)
C5 C7 H7A . 109.5
C5 C7 H7B . 109.5
H7A C7 H7B . 109.5
C5 C7 H7C . 109.5
H7A C7 H7C . 109.5
H7B C7 H7C . 109.5
C6 C8 H8A . 109.5
C6 C8 H8B . 109.5
H8A C8 H8B . 109.5
C6 C8 H8C . 109.5
H8A C8 H8C . 109.5
H8B C8 H8C . 109.5
N5 C9 C10 . 122.2(2)
N5 C9 H9 . 118.9
C10 C9 H9 . 118.9
C9 C10 C11 . 119.1(2)
C9 C10 H10 . 120.5
C11 C10 H10 . 120.5
C10 C11 C12 . 118.3(2)
C10 C11 C14 . 121.9(2)
C12 C11 C14 . 119.7(2)
C13 C12 C11 . 119.4(2)
C13 C12 H12 . 120.3
C11 C12 H12 . 120.3
N5 C13 C12 . 122.3(2)
N5 C13 H13 . 118.9
C12 C13 H13 . 118.9
C15 C14 C24 . 122.1(2)
C15 C14 C11 . 119.1(2)
C24 C14 C11 . 118.7(2)
C21 C25 H25A . 109.5
C21 C25 H25B . 109.5
H25A C25 H25B . 109.5
C21 C25 H25C . 109.5
H25A C25 H25C . 109.5
H25B C25 H25C . 109.5
C14 C15 N6 . 120.2(2)
C14 C15 C16 . 131.2(2)
N6 C15 C16 . 108.6(2)
C17 C16 C15 . 105.3(3)
C17 C16 C19 . 125.4(3)
C15 C16 C19 . 129.3(3)
C16 C17 C18 . 109.2(3)
C16 C17 I1 . 125.9(2)
C18 C17 I1 . 124.8(2)
N6 C18 C17 . 108.5(2)
N6 C18 C20 . 123.5(3)
C17 C18 C20 . 127.9(3)
C16 C19 H19A . 109.5
C16 C19 H19B . 109.5
H19A C19 H19B . 109.5
C16 C19 H19C . 109.5
H19A C19 H19C . 109.5
H19B C19 H19C . 109.5
C18 C20 H20A . 109.5
C18 C20 H20B . 109.5
H20A C20 H20B . 109.5
C18 C20 H20C . 109.5
H20A C20 H20C . 109.5
H20B C20 H20C . 109.5
N7 C21 C22 . 109.0(3)
N7 C21 C25 . 123.1(3)
C22 C21 C25 . 127.9(3)
C23 C22 C21 . 109.1(3)
C23 C22 I2 . 126.1(2)
C21 C22 I2 . 124.6(2)
C22 C23 C24 . 104.8(2)
C22 C23 C26 . 125.5(3)
C24 C23 C26 . 129.7(3)
N7 C24 C14 . 119.4(2)
N7 C24 C23 . 109.0(2)
C14 C24 C23 . 131.5(2)
C23 C26 H26A . 109.5
C23 C26 H26B . 109.5
H26A C26 H26B . 109.5
C23 C26 H26C . 109.5
H26A C26 H26C . 109.5
H26B C26 H26C . 109.5
F2 B1 F1 . 108.4(2)
F2 B1 N6 . 110.7(2)
F1 B1 N6 . 110.1(2)
F2 B1 N7 . 110.5(2)
F1 B1 N7 . 110.0(2)
N6 B1 N7 . 107.2(2)
Cl2S C1S Cl1S . 111.2(4)
Cl2S C1S H1SA . 109.4
Cl1S C1S H1SA . 109.4
Cl2S C1S H1SB . 109.4
Cl1S C1S H1SB . 109.4
H1SA C1S H1SB . 108.0
C3S O1S C4S . 112.5(9)
O1S C3S C2S . 106.2(13)
O1S C3S H3SA . 110.5
C2S C3S H3SA . 110.5
O1S C3S H3SB . 110.5
C2S C3S H3SB . 110.5
H3SA C3S H3SB . 108.7
C3S C2S H2SA . 109.5
C3S C2S H2SB . 109.5
H2SA C2S H2SB . 109.5
C3S C2S H2SC . 109.5
H2SA C2S H2SC . 109.5
H2SB C2S H2SC . 109.5
O1S C4S C4S 2_666 102.7(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 C17 . 2.062(3)
I2 C22 . 2.068(3)
Co1 N3 . 1.888(2)
Co1 N4 . 1.891(2)
Co1 N2 . 1.897(2)
Co1 N1 . 1.901(2)
Co1 N5 . 1.956(2)
Co1 Cl1 . 2.2292(7)
F1 B1 . 1.400(3)
F2 B1 . 1.390(3)
O1 N1 . 1.339(3)
O2 N2 . 1.347(3)
O2 H2 . 0.83(4)
O3 N3 . 1.328(3)
O4 N4 . 1.345(3)
O4 H4 . 0.84(4)
N1 C1 . 1.298(3)
N2 C2 . 1.295(4)
N3 C5 . 1.294(3)
N4 C6 . 1.292(4)
N5 C9 . 1.346(3)
N5 C13 . 1.347(3)
N6 C18 . 1.344(4)
N6 C15 . 1.403(3)
N6 B1 . 1.544(4)
N7 C21 . 1.342(4)
N7 C24 . 1.399(3)
N7 B1 . 1.546(4)
C1 C2 . 1.472(4)
C1 C3 . 1.490(4)
C2 C4 . 1.495(4)
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 C6 . 1.471(4)
C5 C7 . 1.491(4)
C6 C8 . 1.492(4)
C7 H7A . 0.98
C7 H7B . 0.98
C7 H7C . 0.98
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C9 C10 . 1.390(3)
C9 H9 . 0.95
C10 C11 . 1.392(3)
C10 H10 . 0.95
C11 C12 . 1.393(4)
C11 C14 . 1.486(3)
C12 C13 . 1.382(4)
C12 H12 . 0.95
C13 H13 . 0.95
C14 C15 . 1.391(4)
C14 C24 . 1.401(4)
C25 C21 . 1.498(4)
C25 H25A . 0.98
C25 H25B . 0.98
C25 H25C . 0.98
C15 C16 . 1.417(4)
C16 C17 . 1.390(4)
C16 C19 . 1.494(4)
C17 C18 . 1.405(5)
C18 C20 . 1.495(4)
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 H20A . 0.98
C20 H20B . 0.98
C20 H20C . 0.98
C21 C22 . 1.405(4)
C22 C23 . 1.394(4)
C23 C24 . 1.425(4)
C23 C26 . 1.498(4)
C26 H26A . 0.98
C26 H26B . 0.98
C26 H26C . 0.98
C1S Cl2S . 1.754(6)
C1S Cl1S . 1.762(8)
C1S H1SA . 0.99
C1S H1SB . 0.99
O1S C3S . 1.401(17)
O1S C4S . 1.591(12)
C3S C2S . 1.558(19)
C3S H3SA . 0.99
C3S H3SB . 0.99
C2S H2SA . 0.98
C2S H2SB . 0.98
C2S H2SC . 0.98
C4S C4S 2_666 1.93(2)
