#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102273.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_7102273
loop_
_publ_author_name
'Lopez, Nazario'
'Zhao, Hanhua'
'Prosvirin, Andrey V'
'Chouai, Abdellatif'
'Shatruk, Michael'
'Dunbar, Kim R'
_publ_section_title
;
 Conversion of a porous material based on a Mn(II)-TCNQF(4) honeycomb
 net to a molecular magnet upon desolvation.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4611
_journal_page_last               4613
_journal_paper_doi               10.1039/b710149j
_journal_year                    2007
_chemical_formula_sum            'C51 H61 F12 Mn2 N12 O15.5'
_chemical_formula_weight         1428.00
_chemical_name_common
;Manganese(ii) 2,3,5,6-Tetrafluoro-7,7,8,8-
Tetracyanoquinodimethane
;
_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                 91.399(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5382(17)
_cell_length_b                   14.957(3)
_cell_length_c                   23.021(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3283.2(10)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'profile data from ω 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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0969
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28531
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'dark blue'
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+6.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                5098
_reflns_number_total             7962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710149j.txt
_cod_data_source_block           nl072
_cod_original_formula_sum        'C51 H61 F12 Mn2 N12 O15.50'
_cod_database_code               7102273
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.00707(7) 0.23916(4) 0.24952(2) 0.02572(17) Uani 1 1 d . . .
F1 F -0.0253(2) 0.16050(12) 0.55218(8) 0.0168(4) Uani 1 1 d . A .
F2 F -0.0456(2) 0.15204(12) 0.43932(8) 0.0177(4) Uani 1 1 d . . .
F3 F 0.3830(2) 0.48256(14) 0.14235(8) 0.0248(5) Uani 1 1 d . . .
F4 F 0.3054(2) 0.39026(13) -0.05230(8) 0.0202(4) Uani 1 1 d . . .
F5 F 0.3212(2) 0.55584(13) -0.08661(8) 0.0192(4) Uani 1 1 d . . .
F6 F 0.3995(2) 0.64781(14) 0.10805(8) 0.0253(5) Uani 1 1 d . . .
O1 O -0.0384(4) 0.3373(2) 0.31442(14) 0.0449(8) Uani 0.75 1 d PD A 3
O2 O 0.2300(4) 0.2517(2) 0.27311(13) 0.0478(9) Uani 1 1 d D A .
O3 O 0.0711(5) 0.1404(2) 0.18742(13) 0.0545(10) Uani 1 1 d D A .
O4 O -0.2144(4) 0.2280(3) 0.22636(13) 0.0482(9) Uani 1 1 d D A .
O1A O -0.0384(4) 0.3373(2) 0.31442(14) 0.0449(8) Uani 0.25 1 d PD A 6
O1S O 0.2973(10) 1.0393(6) 0.2198(3) 0.060(3) Uani 0.567(11) 1 d P B -1
H1S H 0.3331 1.0148 0.1909 0.072 Uiso 0.567(11) 1 calc PR B -1
O2S O 0.4252(5) 0.9857(2) 0.12835(17) 0.0699(13) Uani 1 1 d . . .
H2S H 0.4400 0.9413 0.1070 0.084 Uiso 1 1 calc R . .
O3S O 0.2081(10) 0.4590(3) 0.4447(2) 0.100(3) Uani 0.75 1 d PDU C -5
H3S H 0.2627 0.4180 0.4557 0.120 Uiso 0.75 1 calc PR C -5
O4S O 0.1577(9) 0.4565(6) 0.3331(3) 0.118(3) Uani 0.75 1 d P . .
H4S H 0.1712 0.4850 0.3642 0.141 Uiso 0.75 1 calc PR . .
O5S O 0.2264(10) 0.9820(8) 0.2148(4) 0.058(3) Uani 0.433(11) 1 d P B -2
H5S H 0.2614 0.9456 0.1914 0.069 Uiso 0.433(11) 1 calc PR B -2
O6S O 0.0477(16) 0.3886(10) 0.4237(6) 0.054(4) Uani 0.25 1 d P D -4
H6S H 0.1197 0.3752 0.4436 0.065 Uiso 0.25 1 calc PR D -4
N1 N -0.0153(4) 0.1285(2) 0.31015(14) 0.0396(10) Uani 1 1 d . A .
N2 N -0.0268(4) -0.1534(2) 0.31449(13) 0.0269(7) Uani 1 1 d . . .
N3 N 0.3813(4) 0.2830(2) 0.16978(15) 0.0357(9) Uani 1 1 d . . .
N4 N 0.2468(4) 0.2067(2) 0.00098(16) 0.0328(8) Uani 1 1 d . . .
N5 N 0.3018(4) 0.7551(2) -0.11202(15) 0.0298(8) Uani 1 1 d . . .
N6 N 0.4390(4) 0.8333(2) 0.05584(15) 0.0352(9) Uani 1 1 d . . .
C1 C -0.0179(4) 0.0668(3) 0.33970(14) 0.0220(8) Uani 1 1 d . . .
C2 C -0.0234(4) -0.0902(2) 0.34281(14) 0.0167(7) Uani 1 1 d . . .
C3 C -0.0207(3) -0.0099(2) 0.37388(13) 0.0141(7) Uani 1 1 d . A .
C4 C -0.0107(3) -0.0046(2) 0.43692(13) 0.0105(6) Uani 1 1 d . . .
C5 C -0.0214(3) 0.0750(2) 0.46800(13) 0.0114(6) Uani 1 1 d . A .
C6 C -0.0106(3) 0.0792(2) 0.52773(13) 0.0119(6) Uani 1 1 d . . .
C7 C 0.3603(4) 0.3094(3) 0.12371(17) 0.0247(8) Uani 1 1 d . . .
C8 C 0.2861(4) 0.2659(3) 0.02817(17) 0.0249(8) Uani 1 1 d . . .
C9 C 0.3343(4) 0.3366(2) 0.06539(15) 0.0201(8) Uani 1 1 d . . .
C10 C 0.3429(3) 0.4264(2) 0.04686(14) 0.0163(7) Uani 1 1 d . . .
C11 C 0.3271(3) 0.4532(2) -0.01135(14) 0.0158(7) Uani 1 1 d . . .
C12 C 0.3685(4) 0.4991(2) 0.08550(14) 0.0189(7) Uani 1 1 d . . .
C13 C 0.3766(3) 0.5847(2) 0.06754(14) 0.0182(7) Uani 1 1 d . . .
C14 C 0.3362(3) 0.5394(2) -0.02977(14) 0.0165(7) Uani 1 1 d . . .
C15 C 0.3619(3) 0.6115(2) 0.00869(14) 0.0167(7) Uani 1 1 d . . .
C16 C 0.3720(3) 0.7012(2) -0.01004(15) 0.0189(7) Uani 1 1 d . . .
C17 C 0.3320(4) 0.7285(2) -0.06719(16) 0.0214(8) Uani 1 1 d . . .
C18 C 0.4089(4) 0.7732(3) 0.02795(16) 0.0230(8) Uani 1 1 d . . .
C19 C -0.1114(11) 0.3340(5) 0.3661(3) 0.073(3) Uani 0.75 1 d PU A 3
H19A H -0.0454 0.3235 0.3987 0.110 Uiso 0.75 1 calc PR A 3
H19B H -0.1801 0.2853 0.3641 0.110 Uiso 0.75 1 calc PR A 3
H19C H -0.1601 0.3909 0.3718 0.110 Uiso 0.75 1 calc PR A 3
C20 C 0.3039(6) 0.2369(5) 0.3256(2) 0.0683(18) Uani 1 1 d . . .
H20A H 0.2382 0.2369 0.3577 0.102 Uiso 1 1 calc R A .
H20B H 0.3733 0.2845 0.3318 0.102 Uiso 1 1 calc R . .
H20C H 0.3518 0.1790 0.3241 0.102 Uiso 1 1 calc R . .
C21 C 0.0545(6) 0.1335(3) 0.12754(18) 0.0468(13) Uani 1 1 d . . .
H21A H 0.0176 0.1899 0.1119 0.070 Uiso 1 1 calc R A .
H21B H -0.0111 0.0850 0.1180 0.070 Uiso 1 1 calc R . .
H21C H 0.1455 0.1208 0.1104 0.070 Uiso 1 1 calc R . .
C22 C -0.3304(7) 0.2110(6) 0.2610(3) 0.098(3) Uani 1 1 d . . .
H22A H -0.3084 0.2290 0.3012 0.147 Uiso 1 1 calc R A .
H22B H -0.3524 0.1470 0.2599 0.147 Uiso 1 1 calc R . .
H22C H -0.4113 0.2452 0.2462 0.147 Uiso 1 1 calc R . .
C1S C 0.3038(6) 0.9807(4) 0.2672(2) 0.0517(16) Uani 0.567(11) 1 d P B -1
H1S1 H 0.3996 0.9795 0.2836 0.078 Uiso 0.567(11) 1 calc PR B -1
H1S2 H 0.2770 0.9205 0.2544 0.078 Uiso 0.567(11) 1 calc PR B -1
H1S3 H 0.2392 1.0010 0.2970 0.078 Uiso 0.567(11) 1 calc PR B -1
C2S C 0.4755(9) 1.0622(4) 0.1022(3) 0.097(3) Uani 1 1 d . . .
H2S1 H 0.4638 1.1134 0.1283 0.145 Uiso 1 1 calc R . .
H2S2 H 0.4232 1.0730 0.0657 0.145 Uiso 1 1 calc R . .
H2S3 H 0.5752 1.0545 0.0942 0.145 Uiso 1 1 calc R . .
C3S C 0.1988(12) 0.5208(5) 0.4871(4) 0.083(3) Uani 0.75 1 d PD C -5
H3S1 H 0.2893 0.5257 0.5079 0.125 Uiso 0.75 1 calc PR C -5
H3S2 H 0.1265 0.5028 0.5142 0.125 Uiso 0.75 1 calc PR C -5
H3S3 H 0.1739 0.5787 0.4698 0.125 Uiso 0.75 1 calc PR C -5
C4S C 0.2480(9) 0.4873(6) 0.2918(4) 0.073(3) Uani 0.75 1 d P . .
H4S1 H 0.2474 0.5528 0.2916 0.110 Uiso 0.75 1 calc PR . .
H4S2 H 0.2178 0.4651 0.2534 0.110 Uiso 0.75 1 calc PR . .
H4S3 H 0.3431 0.4659 0.3009 0.110 Uiso 0.75 1 calc PR . .
C5S C 0.3038(6) 0.9807(4) 0.2672(2) 0.0517(16) Uani 0.43 1 d P B -2
H5S1 H 0.3277 1.0420 0.2787 0.078 Uiso 0.433(11) 1 calc PR B -2
H5S2 H 0.3900 0.9462 0.2623 0.078 Uiso 0.433(11) 1 calc PR B -2
H5S3 H 0.2477 0.9529 0.2975 0.078 Uiso 0.433(11) 1 calc PR B -2
C6S C -0.073(2) 0.3864(16) 0.4600(9) 0.066(7) Uani 0.25 1 d P D -4
H6S1 H -0.0708 0.3319 0.4836 0.098 Uiso 0.25 1 calc PR D -4
H6S2 H -0.1587 0.3869 0.4355 0.098 Uiso 0.25 1 calc PR D -4
H6S3 H -0.0722 0.4389 0.4855 0.098 Uiso 0.25 1 calc PR D -4
H1 H 0.020(7) 0.378(4) 0.322(4) 0.079 Uiso 0.75 1 d PD E 3
H2 H 0.294(5) 0.257(4) 0.249(2) 0.079 Uiso 1 1 d D . .
H3 H 0.123(5) 0.098(3) 0.198(3) 0.079 Uiso 1 1 d D . .
H4 H -0.244(6) 0.238(4) 0.1922(11) 0.079 Uiso 1 1 d D . .
H1AB H -0.03(2) 0.341(16) 0.3542(13) 0.079 Uiso 0.25 1 d PD F 6
H1AA H -0.107(17) 0.374(12) 0.299(7) 0.079 Uiso 0.25 1 d PD G 6
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O3 175.01(16) . .
O1 Mn1 O4 90.66(14) . .
O3 Mn1 O4 94.27(16) . .
O1 Mn1 N1 92.79(13) . .
O3 Mn1 N1 86.46(12) . .
O4 Mn1 N1 89.39(14) . .
O1 Mn1 O2 88.86(14) . .
O3 Mn1 O2 86.22(15) . .
O4 Mn1 O2 179.44(15) . .
N1 Mn1 O2 90.91(14) . .
O1 Mn1 N2 89.37(12) . 2
O3 Mn1 N2 91.50(12) . 2
O4 Mn1 N2 89.42(12) . 2
N1 Mn1 N2 177.55(13) . 2
O2 Mn1 N2 90.30(13) . 2
C19 O1 Mn1 133.1(4) . .
C19 O1 H1 100(6) . .
Mn1 O1 H1 120(6) . .
C19 O1 H1AB 37(10) . .
Mn1 O1 H1AB 135(10) . .
H1 O1 H1AB 72(10) . .
C19 O1 H1AA 89(10) . .
Mn1 O1 H1AA 108(10) . .
H1 O1 H1AA 96(10) . .
H1AB O1 H1AA 114(3) . .
C20 O2 Mn1 131.7(3) . .
C20 O2 H2 103(5) . .
Mn1 O2 H2 124(4) . .
C21 O3 Mn1 133.1(3) . .
C21 O3 H3 107(4) . .
Mn1 O3 H3 120(4) . .
C22 O4 Mn1 130.5(3) . .
C22 O4 H4 108(4) . .
Mn1 O4 H4 121(4) . .
C2S O2S H2S 109.5 . .
C4S O4S H4S 109.5 . .
C1 N1 Mn1 174.2(3) . .
C2 N2 Mn1 169.6(3) . 2_545
N1 C1 C3 178.1(4) . .
N2 C2 C3 176.2(4) . .
C1 C3 C2 114.8(3) . .
C1 C3 C4 121.1(3) . .
C2 C3 C4 123.9(3) . .
C5 C4 C6 113.3(3) . 3_556
C5 C4 C3 123.8(3) . .
C6 C4 C3 122.9(3) 3_556 .
F2 C5 C6 117.3(3) . .
F2 C5 C4 119.5(3) . .
C6 C5 C4 123.2(3) . .
F1 C6 C5 116.9(3) . .
F1 C6 C4 119.6(3) . 3_556
C5 C6 C4 123.5(3) . 3_556
N3 C7 C9 176.6(4) . .
N4 C8 C9 176.4(4) . .
C10 C9 C7 123.3(3) . .
C10 C9 C8 122.9(3) . .
C7 C9 C8 113.6(3) . .
C11 C10 C9 123.7(3) . .
C11 C10 C12 113.0(3) . .
C9 C10 C12 123.3(3) . .
F4 C11 C14 117.1(3) . .
F4 C11 C10 118.7(3) . .
C14 C11 C10 124.2(3) . .
F3 C12 C13 118.1(3) . .
F3 C12 C10 118.9(3) . .
C13 C12 C10 123.0(3) . .
F6 C13 C12 117.7(3) . .
F6 C13 C15 118.4(3) . .
C12 C13 C15 123.9(3) . .
F5 C14 C11 118.2(3) . .
F5 C14 C15 119.1(3) . .
C11 C14 C15 122.6(3) . .
C14 C15 C16 123.0(3) . .
C14 C15 C13 113.3(3) . .
C16 C15 C13 123.7(3) . .
C15 C16 C17 122.5(3) . .
C15 C16 C18 123.2(3) . .
C17 C16 C18 114.0(3) . .
N5 C17 C16 176.1(4) . .
N6 C18 C16 176.6(4) . .
O1 C19 H1AB 40(4) . .
H19A C19 H1AB 71.1 . .
H19B C19 H1AB 134.2 . .
H19C C19 H1AB 113.1 . .
O2 C20 H20A 109.5 . .
O2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 H21A 109.5 . .
O3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2S C2S H2S1 109.5 . .
O2S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
O2S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O4S C4S H4S1 109.5 . .
O4S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
O4S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.146(3) .
Mn1 O3 2.154(3) .
Mn1 O4 2.173(4) .
Mn1 N1 2.179(3) .
Mn1 O2 2.190(4) .
Mn1 N2 2.191(3) 2
F1 C6 1.349(3) .
F2 C5 1.346(4) .
F3 C12 1.336(4) .
F4 C11 1.344(4) .
F5 C14 1.336(4) .
F6 C13 1.342(4) .
O1 C19 1.394(7) .
O1 H1 0.837(10) .
O1 H1AB 0.920(10) .
O1 H1AA 0.919(10) .
O2 C20 1.402(6) .
O2 H2 0.840(10) .
O3 C21 1.387(5) .
O3 H3 0.841(10) .
O4 C22 1.403(6) .
O4 H4 0.842(10) .
O1S C1S 1.400(8) .
O1S H1S 0.8400 .
O2S C2S 1.385(7) .
O2S H2S 0.8400 .
O3S C3S 1.347(9) .
O3S H3S 0.8400 .
O4S C4S 1.378(10) .
O4S H4S 0.8400 .
O5S H5S 0.8400 .
O6S C6S 1.44(2) .
O6S H6S 0.8400 .
N1 C1 1.147(5) .
N2 C2 1.149(4) .
N2 Mn1 2.191(3) 2_545
N3 C7 1.144(5) .
N4 C8 1.142(5) .
N5 C17 1.137(5) .
N6 C18 1.137(5) .
C1 C3 1.392(5) .
C2 C3 1.397(5) .
C3 C4 1.454(4) .
C4 C5 1.393(4) .
C4 C6 1.394(4) 3_556
C5 C6 1.378(4) .
C6 C4 1.394(4) 3_556
C7 C9 1.419(5) .
C8 C9 1.431(5) .
C9 C10 1.411(5) .
C10 C11 1.403(5) .
C10 C12 1.423(5) .
C11 C14 1.362(5) .
C12 C13 1.347(5) .
C13 C15 1.417(5) .
C14 C15 1.413(5) .
C15 C16 1.413(5) .
C16 C17 1.421(5) .
C16 C18 1.426(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19 H1AB 0.9(2) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
