#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:43:14 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129728.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_4129728
loop_
_publ_author_name
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Black, Samuel P.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C240 H156 Co4 N24, 7(C2 F6 N O4 S2), B F4, 7.5(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C307 H213 B Co4 F46 N35 O28 S14'
_chemical_formula_weight         6409.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1104(14)
_cell_length_b                   24.4159(13)
_cell_length_c                   47.001(2)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      101.049
_cell_measurement_theta_min      5.128
_cell_volume                     29483(3)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            130641
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        50.600
_diffrn_reflns_theta_max         50.600
_diffrn_reflns_theta_min         2.496
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             13100
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3699
_refine_ls_number_reflns         30685
_refine_ls_number_restraints     4512
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1112
_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)+(0.2000P)²+100.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22515
_reflns_number_total             30685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09920_si_002.cif
_cod_data_source_block           jn1410_sq_d
_cod_original_cell_volume        29484(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129728
_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   0.742
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.19382(5) 0.20663(5) -0.31190(3) 0.0456(4) Uani 1 1 d . . . . .
Co2 Co 0.08903(5) 0.25608(5) 0.03998(3) 0.0412(4) Uani 1 1 d . . . . .
Co3 Co -0.14502(5) 0.22696(5) -0.18994(2) 0.0411(4) Uani 1 1 d . . . . .
Co4 Co -0.03209(5) 0.25572(5) -0.54259(3) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.1952(3) 0.2577(3) -0.34855(14) 0.0532(18) Uani 1 1 d . U . . .
N2 N 0.2563(3) 0.2635(3) -0.29624(14) 0.0476(17) Uani 1 1 d . U . . .
N3 N 0.1299(2) 0.2121(3) 0.00978(13) 0.0396(15) Uani 1 1 d . U . . .
N4 N 0.0475(2) 0.1815(3) 0.03346(13) 0.0428(15) Uani 1 1 d . U . . .
N5 N 0.1310(3) 0.1564(3) -0.33126(13) 0.0470(16) Uani 1 1 d . U . . .
N6 N 0.1277(3) 0.2481(3) -0.30056(13) 0.0488(17) Uani 1 1 d . U . . .
N7 N 0.0531(2) 0.2959(3) -0.00090(13) 0.0433(16) Uani 1 1 d . U . . .
N8 N 0.1162(2) 0.3388(3) 0.04412(13) 0.0426(15) Uani 1 1 d . U . . .
N9 N -0.0883(3) 0.1698(3) -0.17023(12) 0.0422(15) Uani 1 1 d . U . . .
N10 N -0.0746(3) 0.2583(3) -0.20086(13) 0.0392(15) Uani 1 1 d . U . . .
N11 N 0.0112(3) 0.2889(3) -0.50176(15) 0.0541(18) Uani 1 1 d . U . . .
N12 N -0.0453(3) 0.3417(3) -0.54637(17) 0.067(2) Uani 1 1 d . U . . .
N13 N -0.1432(3) 0.2804(3) -0.15429(13) 0.0448(16) Uani 1 1 d . U . . .
N14 N -0.2020(3) 0.2882(3) -0.20633(14) 0.0478(17) Uani 1 1 d . U . . .
N15 N -0.0792(3) 0.2223(3) -0.51309(13) 0.0447(16) Uani 1 1 d . U . . .
N16 N -0.0014(3) 0.1749(3) -0.53551(13) 0.0443(16) Uani 1 1 d . U . . .
N17 N -0.1605(2) 0.1759(3) -0.22730(12) 0.0423(16) Uani 1 1 d . U . . .
N18 N -0.2124(2) 0.1823(3) -0.18289(13) 0.0475(17) Uani 1 1 d . U . . .
N19 N 0.0512(3) 0.2792(3) 0.07576(14) 0.0456(16) Uani 1 1 d . U . . .
N20 N 0.1388(3) 0.2202(3) 0.07620(13) 0.0462(16) Uani 1 1 d . U . . .
N21 N 0.2044(3) 0.1580(3) -0.27363(13) 0.0486(16) Uani 1 1 d . U . . .
N22 N 0.2599(3) 0.1547(3) -0.31668(14) 0.0505(17) Uani 1 1 d . U . . .
N23 N 0.0094(3) 0.2723(3) -0.57810(15) 0.0512(17) Uani 1 1 d . U . . .
N24 N -0.0841(3) 0.2245(3) -0.57932(14) 0.0501(17) Uani 1 1 d . U . . .
C1 C 0.1625(4) 0.2570(4) -0.37363(18) 0.061(2) Uani 1 1 d . U . . .
H1 H 0.1343 0.2318 -0.3763 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1684(4) 0.2922(5) -0.3960(2) 0.076(3) Uani 1 1 d . U . . .
H2 H 0.1448 0.2908 -0.4139 0.091 Uiso 1 1 calc R U . . .
C3 C 0.2085(5) 0.3289(5) -0.3922(2) 0.082(3) Uani 1 1 d . U . . .
H3 H 0.2124 0.3535 -0.4073 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2432(4) 0.3306(4) -0.3666(2) 0.072(3) Uani 1 1 d . U . . .
H4 H 0.2715 0.3556 -0.3638 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2353(4) 0.2934(4) -0.34439(18) 0.057(2) Uani 1 1 d . U . . .
C6 C 0.2687(4) 0.2931(4) -0.31603(19) 0.056(2) Uani 1 1 d . U . . .
H6 H 0.2993 0.3148 -0.3124 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2889(3) 0.2621(3) -0.26828(18) 0.049(2) Uani 1 1 d . U . . .
C8 C 0.3415(4) 0.2518(4) -0.26548(19) 0.061(2) Uani 1 1 d . U . . .
H8 H 0.3573 0.2468 -0.2820 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3705(4) 0.2488(4) -0.2378(2) 0.066(3) Uani 1 1 d . U . . .
H9 H 0.4067 0.2407 -0.2352 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3479(4) 0.2574(4) -0.21411(19) 0.060(2) Uani 1 1 d . U . . .
H10 H 0.3687 0.2555 -0.1954 0.072 Uiso 1 1 calc R U . . .
C11 C 0.2961(3) 0.2689(3) -0.21678(17) 0.049(2) Uani 1 1 d . U . . .
C12 C 0.2661(3) 0.2700(3) -0.24419(17) 0.048(2) Uani 1 1 d . U . . .
H12 H 0.2297 0.2762 -0.2465 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2712(3) 0.2846(4) -0.19133(17) 0.0463(19) Uani 1 1 d . U . . .
C14 C 0.2478(3) 0.3348(3) -0.19153(17) 0.048(2) Uani 1 1 d . U . . .
H14 H 0.2464 0.3575 -0.2081 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2264(3) 0.3537(3) -0.16890(16) 0.0464(19) Uani 1 1 d . U . . .
H15 H 0.2113 0.3892 -0.1697 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2267(3) 0.3202(3) -0.14444(16) 0.0402(18) Uani 1 1 d . U . . .
C17 C 0.2495(3) 0.2677(3) -0.14383(15) 0.0379(17) Uani 1 1 d . U . . .
C18 C 0.2719(3) 0.2496(3) -0.16754(17) 0.0425(18) Uani 1 1 d . U . . .
C19 C 0.2916(3) 0.1951(4) -0.16621(18) 0.052(2) Uani 1 1 d . U . . .
H19 H 0.3063 0.1819 -0.1820 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2906(3) 0.1618(3) -0.14390(18) 0.050(2) Uani 1 1 d . U . . .
H20 H 0.3034 0.1255 -0.1445 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2702(3) 0.1798(3) -0.11893(16) 0.0427(18) Uani 1 1 d . U . . .
C22 C 0.2500(3) 0.2340(3) -0.11897(16) 0.0384(17) Uani 1 1 d . U . . .
C23 C 0.2298(3) 0.2535(3) -0.09484(15) 0.0363(17) Uani 1 1 d . U . . .
C24 C 0.2320(3) 0.2190(3) -0.07054(16) 0.0400(17) Uani 1 1 d . U . . .
C25 C 0.2489(3) 0.1657(3) -0.07163(17) 0.0460(19) Uani 1 1 d . U . . .
H25 H 0.2474 0.1418 -0.0559 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2682(3) 0.1464(4) -0.09535(18) 0.052(2) Uani 1 1 d . U . . .
H26 H 0.2803 0.1097 -0.0954 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2051(3) 0.3384(3) -0.12014(17) 0.0433(19) Uani 1 1 d . U . . .
H27 H 0.1893 0.3735 -0.1207 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2066(3) 0.3064(3) -0.09641(17) 0.0435(19) Uani 1 1 d . U . . .
H28 H 0.1920 0.3195 -0.0806 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2176(3) 0.2406(3) -0.04299(16) 0.0400(18) Uani 1 1 d . U . . .
C30 C 0.1803(3) 0.2144(3) -0.02998(16) 0.0386(18) Uani 1 1 d . U . . .
H30 H 0.1619 0.1837 -0.0391 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1698(3) 0.2334(3) -0.00357(16) 0.0363(17) Uani 1 1 d . U . . .
C32 C 0.1988(3) 0.2773(3) 0.01006(16) 0.0400(18) Uani 1 1 d . U . . .
H32 H 0.1932 0.2894 0.0285 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2354(3) 0.3032(3) -0.00293(17) 0.0428(19) Uani 1 1 d . U . . .
H33 H 0.2543 0.3335 0.0063 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2446(3) 0.2852(3) -0.02937(16) 0.0394(18) Uani 1 1 d . U . . .
H34 H 0.2696 0.3035 -0.0384 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1097(3) 0.1649(3) 0.00303(16) 0.0407(18) Uani 1 1 d . U . . .
H35 H 0.1236 0.1422 -0.0101 0.049 Uiso 1 1 calc R U . . .
C36 C 0.0661(3) 0.1462(3) 0.01536(16) 0.0427(18) Uani 1 1 d . U . . .
C37 C 0.0428(3) 0.0956(4) 0.00821(19) 0.056(2) Uani 1 1 d . U . . .
H37 H 0.0559 0.0718 -0.0048 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0000(4) 0.0805(4) 0.0204(2) 0.061(2) Uani 1 1 d . U . . .
H38 H -0.0171 0.0465 0.0157 0.074 Uiso 1 1 calc R U . . .
C39 C -0.0172(3) 0.1164(4) 0.03969(18) 0.052(2) Uani 1 1 d . U . . .
H39 H -0.0455 0.1066 0.0489 0.062 Uiso 1 1 calc R U . . .
C40 C 0.0072(3) 0.1659(4) 0.04533(17) 0.047(2) Uani 1 1 d . U . . .
H40 H -0.0053 0.1902 0.0583 0.057 Uiso 1 1 calc R U . . .
C41 C 0.1320(4) 0.1109(4) -0.34727(17) 0.052(2) Uani 1 1 d . U . . .
H41 H 0.1644 0.0986 -0.3514 0.063 Uiso 1 1 calc R U . . .
C42 C 0.0878(4) 0.0814(4) -0.35790(18) 0.060(2) Uani 1 1 d . U . . .
H42 H 0.0893 0.0513 -0.3705 0.072 Uiso 1 1 calc R U . . .
C43 C 0.0419(4) 0.0959(4) -0.35029(19) 0.063(2) Uani 1 1 d . U . . .
H43 H 0.0116 0.0744 -0.3565 0.075 Uiso 1 1 calc R U . . .
C44 C 0.0393(3) 0.1420(4) -0.33355(17) 0.056(2) Uani 1 1 d . U . . .
H44 H 0.0075 0.1530 -0.3281 0.067 Uiso 1 1 calc R U . . .
C45 C 0.0850(3) 0.1718(4) -0.32483(17) 0.050(2) Uani 1 1 d . U . . .
C46 C 0.0854(3) 0.2213(3) -0.30711(16) 0.0444(19) Uani 1 1 d . U . . .
H46 H 0.0547 0.2331 -0.3007 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1301(3) 0.2954(3) -0.28221(17) 0.049(2) Uani 1 1 d . U . . .
C48 C 0.1563(4) 0.3419(4) -0.28974(19) 0.058(2) Uani 1 1 d . U . . .
H48 H 0.1708 0.3422 -0.3069 0.069 Uiso 1 1 calc R U . . .
C49 C 0.1607(4) 0.3864(4) -0.27225(19) 0.061(2) Uani 1 1 d . U . . .
H49 H 0.1766 0.4189 -0.2776 0.073 Uiso 1 1 calc R U . . .
C50 C 0.1414(3) 0.3841(4) -0.24606(18) 0.055(2) Uani 1 1 d . U . . .
H50 H 0.1470 0.4144 -0.2332 0.066 Uiso 1 1 calc R U . . .
C51 C 0.1152(3) 0.3399(3) -0.23870(16) 0.0444(19) Uani 1 1 d . U . . .
C52 C 0.1105(3) 0.2939(3) -0.25702(16) 0.0422(19) Uani 1 1 d . U . . .
H52 H 0.0937 0.2618 -0.2519 0.051 Uiso 1 1 calc R U . . .
C53 C 0.0915(3) 0.3407(3) -0.21213(16) 0.0425(18) Uani 1 1 d . U . . .
C54 C 0.0610(3) 0.3863(4) -0.20856(17) 0.050(2) Uani 1 1 d . U . . .
H54 H 0.0578 0.4149 -0.2224 0.061 Uiso 1 1 calc R U . . .
C55 C 0.0352(3) 0.3908(4) -0.18524(17) 0.053(2) Uani 1 1 d . U . . .
H55 H 0.0143 0.4221 -0.1835 0.063 Uiso 1 1 calc R U . . .
C56 C 0.0401(3) 0.3496(3) -0.16444(16) 0.0471(19) Uani 1 1 d . U . . .
C57 C 0.0733(3) 0.3038(3) -0.16614(16) 0.0371(17) Uani 1 1 d . U . . .
C58 C 0.0993(3) 0.2984(3) -0.19061(16) 0.0388(17) Uani 1 1 d . U . . .
C59 C 0.1323(3) 0.2530(3) -0.19114(16) 0.0409(18) Uani 1 1 d . U . . .
H59 H 0.1501 0.2492 -0.2070 0.049 Uiso 1 1 calc R U . . .
C60 C 0.1396(3) 0.2151(3) -0.17047(16) 0.0383(18) Uani 1 1 d . U . . .
H60 H 0.1628 0.1857 -0.1718 0.046 Uiso 1 1 calc R U . . .
C61 C 0.1131(3) 0.2176(3) -0.14592(15) 0.0347(17) Uani 1 1 d . U . . .
C62 C 0.0798(3) 0.2631(3) -0.14456(15) 0.0358(16) Uani 1 1 d . U . . .
C63 C 0.0533(3) 0.2677(3) -0.12037(16) 0.0387(17) Uani 1 1 d . U . . .
C64 C 0.0599(3) 0.2268(3) -0.09915(16) 0.0401(17) Uani 1 1 d . U . . .
C65 C 0.0931(3) 0.1832(3) -0.10155(16) 0.0438(19) Uani 1 1 d . U . . .
H65 H 0.0980 0.1560 -0.0869 0.053 Uiso 1 1 calc R U . . .
C66 C 0.1190(3) 0.1781(3) -0.12429(16) 0.0439(19) Uani 1 1 d . U . . .
H66 H 0.1411 0.1475 -0.1253 0.053 Uiso 1 1 calc R U . . .
C67 C 0.0200(3) 0.3141(3) -0.11948(17) 0.0456(19) Uani 1 1 d . U . . .
H67 H 0.0020 0.3180 -0.1037 0.055 Uiso 1 1 calc R U . . .
C68 C 0.0138(3) 0.3519(4) -0.14022(18) 0.053(2) Uani 1 1 d . U . . .
H68 H -0.0091 0.3817 -0.1389 0.063 Uiso 1 1 calc R U . . .
C69 C 0.0328(3) 0.2312(3) -0.07354(16) 0.0426(18) Uani 1 1 d . U . . .
C70 C -0.0130(3) 0.2025(4) -0.07306(17) 0.049(2) Uani 1 1 d . U . . .
H70 H -0.0269 0.1798 -0.0890 0.059 Uiso 1 1 calc R U . . .
C71 C -0.0385(3) 0.2065(4) -0.05006(17) 0.051(2) Uani 1 1 d . U . . .
H71 H -0.0704 0.1876 -0.0504 0.061 Uiso 1 1 calc R U . . .
C72 C -0.0174(3) 0.2384(3) -0.02619(17) 0.048(2) Uani 1 1 d . U . . .
H72 H -0.0346 0.2410 -0.0100 0.058 Uiso 1 1 calc R U . . .
C73 C 0.0286(3) 0.2660(3) -0.02624(16) 0.0414(18) Uani 1 1 d . U . . .
C74 C 0.0534(3) 0.2629(3) -0.05004(16) 0.0408(19) Uani 1 1 d . U . . .
H74 H 0.0847 0.2828 -0.0501 0.049 Uiso 1 1 calc R U . . .
C75 C 0.0705(3) 0.3439(4) -0.00375(17) 0.0463(19) Uani 1 1 d . U . . .
H75 H 0.0635 0.3619 -0.0219 0.056 Uiso 1 1 calc R U . . .
C76 C 0.1013(3) 0.3706(3) 0.02097(17) 0.0448(19) Uani 1 1 d . U . . .
C77 C 0.1145(3) 0.4258(4) 0.0209(2) 0.059(2) Uani 1 1 d . U . . .
H77 H 0.1029 0.4478 0.0043 0.071 Uiso 1 1 calc R U . . .
C78 C 0.1447(4) 0.4479(4) 0.0454(2) 0.063(2) Uani 1 1 d . U . . .
H78 H 0.1555 0.4851 0.0457 0.076 Uiso 1 1 calc R U . . .
C79 C 0.1587(3) 0.4157(4) 0.0689(2) 0.058(2) Uani 1 1 d . U . . .
H79 H 0.1784 0.4305 0.0861 0.070 Uiso 1 1 calc R U . . .
C80 C 0.1442(3) 0.3608(4) 0.06777(19) 0.051(2) Uani 1 1 d . U . . .
H80 H 0.1546 0.3384 0.0843 0.061 Uiso 1 1 calc R U . . .
C81 C -0.0961(4) 0.1262(4) -0.15428(17) 0.051(2) Uani 1 1 d . U . . .
H81 H -0.1299 0.1196 -0.1502 0.061 Uiso 1 1 calc R U . . .
C82 C -0.0559(4) 0.0900(4) -0.14355(18) 0.060(2) Uani 1 1 d . U . . .
H82 H -0.0622 0.0593 -0.1322 0.072 Uiso 1 1 calc R U . . .
C83 C -0.0083(4) 0.0990(4) -0.1494(2) 0.065(2) Uani 1 1 d . U . . .
H83 H 0.0197 0.0754 -0.1418 0.078 Uiso 1 1 calc R U . . .
C84 C 0.0002(4) 0.1433(4) -0.16683(19) 0.058(2) Uani 1 1 d . U . . .
H84 H 0.0332 0.1490 -0.1721 0.069 Uiso 1 1 calc R U . . .
C85 C -0.0407(3) 0.1786(3) -0.17612(16) 0.0439(18) Uani 1 1 d . U . . .
C86 C -0.0353(3) 0.2274(3) -0.19375(16) 0.0431(19) Uani 1 1 d . U . . .
H86 H -0.0032 0.2355 -0.1996 0.052 Uiso 1 1 calc R U . . .
C87 C -0.0714(3) 0.3052(3) -0.21884(17) 0.0420(18) Uani 1 1 d . U . . .
C88 C -0.0927(3) 0.3549(4) -0.21178(18) 0.049(2) Uani 1 1 d . U . . .
H88 H -0.1071 0.3575 -0.1946 0.059 Uiso 1 1 calc R U . . .
C89 C -0.0932(3) 0.3993(4) -0.22912(18) 0.052(2) Uani 1 1 d . U . . .
H89 H -0.1074 0.4329 -0.2240 0.062 Uiso 1 1 calc R U . . .
C90 C -0.0727(3) 0.3956(3) -0.25460(17) 0.048(2) Uani 1 1 d . U . . .
H90 H -0.0732 0.4268 -0.2668 0.057 Uiso 1 1 calc R U . . .
C91 C -0.0515(3) 0.3469(3) -0.26224(16) 0.0432(18) Uani 1 1 d . U . . .
C92 C -0.0506(3) 0.3015(3) -0.24408(16) 0.0389(18) Uani 1 1 d . U . . .
H92 H -0.0357 0.2681 -0.2489 0.047 Uiso 1 1 calc R U . . .
C93 C -0.0274(3) 0.3456(3) -0.28902(17) 0.0453(18) Uani 1 1 d . U . . .
C94 C 0.0075(3) 0.3867(3) -0.29232(17) 0.050(2) Uani 1 1 d . U . . .
H94 H 0.0144 0.4143 -0.2779 0.060 Uiso 1 1 calc R U . . .
C95 C 0.0326(3) 0.3891(4) -0.31583(18) 0.054(2) Uani 1 1 d . U . . .
H95 H 0.0564 0.4179 -0.3173 0.065 Uiso 1 1 calc R U . . .
C96 C 0.0230(3) 0.3496(3) -0.33730(17) 0.049(2) Uani 1 1 d . U . . .
C97 C -0.0141(3) 0.3075(3) -0.33524(17) 0.0420(18) Uani 1 1 d . U . . .
C98 C -0.0394(3) 0.3051(3) -0.31096(16) 0.0406(17) Uani 1 1 d . U . . .
C99 C -0.0773(3) 0.2626(3) -0.31050(17) 0.0423(19) Uani 1 1 d . U . . .
H99 H -0.0951 0.2609 -0.2946 0.051 Uiso 1 1 calc R U . . .
C100 C -0.0885(3) 0.2256(3) -0.33141(16) 0.0418(19) Uani 1 1 d . U . . .
H100 H -0.1138 0.1983 -0.3300 0.050 Uiso 1 1 calc R U . . .
C101 C -0.0630(3) 0.2262(3) -0.35618(16) 0.0382(17) Uani 1 1 d . U . . .
C102 C -0.0254(3) 0.2676(3) -0.35769(16) 0.0391(17) Uani 1 1 d . U . . .
C103 C 0.0010(3) 0.2686(3) -0.38178(17) 0.0438(18) Uani 1 1 d . U . . .
C104 C -0.0093(3) 0.2286(4) -0.40323(16) 0.0456(19) Uani 1 1 d . U . . .
C105 C -0.0462(3) 0.1880(3) -0.40062(17) 0.047(2) Uani 1 1 d . U . . .
H105 H -0.0532 0.1606 -0.4151 0.057 Uiso 1 1 calc R U . . .
C106 C -0.0726(3) 0.1867(3) -0.37807(17) 0.0452(19) Uani 1 1 d . U . . .
H106 H -0.0977 0.1588 -0.3772 0.054 Uiso 1 1 calc R U . . .
C107 C 0.0489(4) 0.3500(4) -0.36134(19) 0.059(2) Uani 1 1 d . U . . .
H107 H 0.0737 0.3779 -0.3628 0.070 Uiso 1 1 calc R U . . .
C108 C 0.0389(3) 0.3112(4) -0.38256(18) 0.053(2) Uani 1 1 d . U . . .
H108 H 0.0575 0.3123 -0.3982 0.064 Uiso 1 1 calc R U . . .
C109 C 0.0191(3) 0.2271(3) -0.42850(17) 0.0472(19) Uani 1 1 d . U . . .
C110 C 0.0046(3) 0.2610(4) -0.45252(17) 0.048(2) Uani 1 1 d . U . . .
H110 H -0.0229 0.2866 -0.4528 0.058 Uiso 1 1 calc R U . . .
C111 C 0.0302(3) 0.2573(3) -0.47617(18) 0.0480(19) Uani 1 1 d . U . . .
C112 C 0.0703(4) 0.2218(4) -0.47580(19) 0.056(2) Uani 1 1 d . U . . .
H112 H 0.0873 0.2191 -0.4920 0.068 Uiso 1 1 calc R U . . .
C113 C 0.0864(4) 0.1892(4) -0.45133(19) 0.061(2) Uani 1 1 d . U . . .
H113 H 0.1154 0.1654 -0.4506 0.073 Uiso 1 1 calc R U . . .
C114 C 0.0603(3) 0.1915(4) -0.42825(18) 0.057(2) Uani 1 1 d . U . . .
H114 H 0.0707 0.1683 -0.4120 0.069 Uiso 1 1 calc R U . . .
C115 C 0.0044(5) 0.3399(5) -0.4995(2) 0.087(3) Uani 1 1 d . U . . .
H115 H 0.0156 0.3576 -0.4815 0.105 Uiso 1 1 calc R U . . .
C116 C -0.0203(6) 0.3713(4) -0.5241(2) 0.095(3) Uani 1 1 d . U . . .
C117 C -0.0181(7) 0.4269(5) -0.5257(3) 0.132(5) Uani 1 1 d . U . . .
H117 H -0.0003 0.4469 -0.5096 0.158 Uiso 1 1 calc R U . . .
C118 C -0.0407(8) 0.4542(7) -0.5497(4) 0.150(5) Uani 1 1 d . U . . .
H118 H -0.0370 0.4928 -0.5511 0.180 Uiso 1 1 calc R U . . .
C119 C -0.0691(7) 0.4249(6) -0.5718(3) 0.130(5) Uani 1 1 d . U . . .
H119 H -0.0880 0.4429 -0.5883 0.156 Uiso 1 1 calc R U . . .
C120 C -0.0696(5) 0.3679(5) -0.5697(2) 0.089(3) Uani 1 1 d . U . . .
H120 H -0.0880 0.3472 -0.5853 0.107 Uiso 1 1 calc R U . . .
C121 C -0.1118(3) 0.2785(4) -0.12852(17) 0.050(2) Uani 1 1 d . U . . .
H121 H -0.0850 0.2517 -0.1254 0.060 Uiso 1 1 calc R U . . .
C122 C -0.1169(4) 0.3139(4) -0.10636(18) 0.059(2) Uani 1 1 d . U . . .
H122 H -0.0944 0.3108 -0.0882 0.071 Uiso 1 1 calc R U . . .
C123 C -0.1555(4) 0.3543(4) -0.1109(2) 0.065(2) Uani 1 1 d . U . . .
H123 H -0.1591 0.3798 -0.0961 0.079 Uiso 1 1 calc R U . . .
C124 C -0.1876(4) 0.3560(4) -0.13718(19) 0.059(2) Uani 1 1 d . U . . .
H124 H -0.2145 0.3827 -0.1407 0.071 Uiso 1 1 calc R U . . .
C125 C -0.1815(3) 0.3195(3) -0.15851(17) 0.048(2) Uani 1 1 d . U . . .
C126 C -0.2131(3) 0.3198(4) -0.18708(18) 0.053(2) Uani 1 1 d . U . . .
H126 H -0.2421 0.3438 -0.1914 0.063 Uiso 1 1 calc R U . . .
C127 C -0.2342(3) 0.2866(4) -0.23502(17) 0.050(2) Uani 1 1 d . U . . .
C128 C -0.2869(4) 0.2781(4) -0.23826(19) 0.062(2) Uani 1 1 d . U . . .
H128 H -0.3033 0.2737 -0.2219 0.074 Uiso 1 1 calc R U . . .
C129 C -0.3156(4) 0.2761(5) -0.2662(2) 0.071(3) Uani 1 1 d . U . . .
H129 H -0.3519 0.2687 -0.2690 0.085 Uiso 1 1 calc R U . . .
C130 C -0.2922(4) 0.2847(4) -0.28964(19) 0.064(3) Uani 1 1 d . U . . .
H130 H -0.3123 0.2838 -0.3086 0.077 Uiso 1 1 calc R U . . .
C131 C -0.2391(3) 0.2948(4) -0.28585(17) 0.053(2) Uani 1 1 d . U . . .
C132 C -0.2100(3) 0.2948(3) -0.25850(16) 0.048(2) Uani 1 1 d . U . . .
H132 H -0.1734 0.3004 -0.2557 0.057 Uiso 1 1 calc R U . . .
C133 C -0.2129(3) 0.3096(4) -0.31136(17) 0.0505(19) Uani 1 1 d . U . . .
C134 C -0.1871(3) 0.3576(4) -0.31029(17) 0.055(2) Uani 1 1 d . U . . .
H134 H -0.1853 0.3800 -0.2936 0.066 Uiso 1 1 calc R U . . .
C135 C -0.1635(3) 0.3754(4) -0.33247(18) 0.058(2) Uani 1 1 d . U . . .
H135 H -0.1450 0.4091 -0.3307 0.070 Uiso 1 1 calc R U . . .
C136 C -0.1666(3) 0.3441(3) -0.35772(16) 0.0457(19) Uani 1 1 d . U . . .
C137 C -0.1923(3) 0.2922(4) -0.35896(16) 0.0449(18) Uani 1 1 d . U . . .
C138 C -0.2147(3) 0.2750(4) -0.33513(16) 0.0454(18) Uani 1 1 d . U . . .
C139 C -0.1442(3) 0.3618(4) -0.38210(17) 0.052(2) Uani 1 1 d . U . . .
H139 H -0.1262 0.3957 -0.3814 0.062 Uiso 1 1 calc R U . . .
C140 C -0.1489(3) 0.3304(4) -0.40579(18) 0.053(2) Uani 1 1 d . U . . .
H140 H -0.1347 0.3435 -0.4218 0.063 Uiso 1 1 calc R U . . .
C141 C -0.1738(3) 0.2784(4) -0.40821(17) 0.0444(18) Uani 1 1 d . U . . .
C142 C -0.1941(3) 0.2589(4) -0.38343(17) 0.0463(19) Uani 1 1 d . U . . .
C143 C -0.2166(3) 0.2059(4) -0.38434(18) 0.0489(19) Uani 1 1 d . U . . .
C144 C -0.2165(3) 0.1731(4) -0.40809(18) 0.055(2) Uani 1 1 d . U . . .
H144 H -0.2299 0.1369 -0.4082 0.066 Uiso 1 1 calc R U . . .
C145 C -0.1971(3) 0.1920(4) -0.43199(18) 0.051(2) Uani 1 1 d . U . . .
H145 H -0.1976 0.1686 -0.4482 0.062 Uiso 1 1 calc R U . . .
C146 C -0.1774(3) 0.2440(4) -0.43255(17) 0.0447(18) Uani 1 1 d . U . . .
C147 C -0.2372(3) 0.2208(4) -0.33666(19) 0.055(2) Uani 1 1 d . U . . .
H147 H -0.2521 0.2079 -0.3209 0.066 Uiso 1 1 calc R U . . .
C148 C -0.2378(3) 0.1879(4) -0.35966(18) 0.055(2) Uani 1 1 d . U . . .
H148 H -0.2524 0.1523 -0.3596 0.066 Uiso 1 1 calc R U . . .
C149 C -0.1623(3) 0.2646(4) -0.46004(17) 0.0467(19) Uani 1 1 d . U . . .
C150 C -0.1845(3) 0.3112(4) -0.47404(18) 0.051(2) Uani 1 1 d . U . . .
H150 H -0.2079 0.3324 -0.4653 0.061 Uiso 1 1 calc R U . . .
C151 C -0.1735(3) 0.3274(4) -0.50020(18) 0.055(2) Uani 1 1 d . U . . .
H151 H -0.1892 0.3594 -0.5094 0.066 Uiso 1 1 calc R U . . .
C152 C -0.1397(3) 0.2973(4) -0.51305(18) 0.052(2) Uani 1 1 d . U . . .
H152 H -0.1322 0.3086 -0.5312 0.063 Uiso 1 1 calc R U . . .
C153 C -0.1159(3) 0.2500(3) -0.49977(17) 0.0434(19) Uani 1 1 d . U . . .
C154 C -0.1274(3) 0.2350(3) -0.47311(17) 0.0456(19) Uani 1 1 d . U . . .
H154 H -0.1110 0.2036 -0.4636 0.055 Uiso 1 1 calc R U . . .
C155 C -0.0671(3) 0.1723(4) -0.50652(17) 0.0466(19) Uani 1 1 d . U . . .
H155 H -0.0851 0.1530 -0.4938 0.056 Uiso 1 1 calc R U . . .
C156 C -0.0262(3) 0.1451(3) -0.51834(16) 0.0431(18) Uani 1 1 d . U . . .
C157 C -0.0126(4) 0.0912(4) -0.51138(19) 0.059(2) Uani 1 1 d . U . . .
H157 H -0.0309 0.0706 -0.4992 0.071 Uiso 1 1 calc R U . . .
C158 C 0.0272(4) 0.0682(4) -0.5221(2) 0.061(2) Uani 1 1 d . U . . .
H158 H 0.0373 0.0314 -0.5175 0.073 Uiso 1 1 calc R U . . .
C159 C 0.0528(3) 0.0991(4) -0.53993(19) 0.057(2) Uani 1 1 d . U . . .
H159 H 0.0808 0.0839 -0.5477 0.069 Uiso 1 1 calc R U . . .
C160 C 0.0371(3) 0.1521(4) -0.54619(17) 0.050(2) Uani 1 1 d . U . . .
H160 H 0.0544 0.1731 -0.5586 0.060 Uiso 1 1 calc R U . . .
C161 C 0.1792(3) 0.1883(4) 0.07604(19) 0.052(2) Uani 1 1 d . U . . .
H161 H 0.1936 0.1867 0.0589 0.062 Uiso 1 1 calc R U . . .
C162 C 0.2021(3) 0.1568(4) 0.09955(19) 0.056(2) Uani 1 1 d . U . . .
H162 H 0.2310 0.1339 0.0983 0.067 Uiso 1 1 calc R U . . .
C163 C 0.1822(4) 0.1594(4) 0.1244(2) 0.062(2) Uani 1 1 d . U . . .
H163 H 0.1965 0.1379 0.1407 0.075 Uiso 1 1 calc R U . . .
C164 C 0.1402(3) 0.1942(4) 0.12530(18) 0.057(2) Uani 1 1 d . U . . .
H164 H 0.1264 0.1979 0.1426 0.068 Uiso 1 1 calc R U . . .
C165 C 0.1192(3) 0.2230(4) 0.10116(17) 0.0478(19) Uani 1 1 d . U . . .
C166 C 0.0746(3) 0.2593(3) 0.10016(17) 0.0449(19) Uani 1 1 d . U . . .
H166 H 0.0626 0.2685 0.1175 0.054 Uiso 1 1 calc R U . . .
C167 C 0.0074(3) 0.3158(3) 0.07542(17) 0.0468(19) Uani 1 1 d . U . . .
C168 C 0.0052(3) 0.3513(4) 0.09877(18) 0.053(2) Uani 1 1 d . U . . .
H168 H 0.0329 0.3533 0.1148 0.064 Uiso 1 1 calc R U . . .
C169 C -0.0392(3) 0.3832(4) 0.09745(19) 0.057(2) Uani 1 1 d . U . . .
H169 H -0.0419 0.4072 0.1130 0.068 Uiso 1 1 calc R U . . .
C170 C -0.0788(3) 0.3809(4) 0.07436(18) 0.054(2) Uani 1 1 d . U . . .
H170 H -0.1086 0.4033 0.0741 0.064 Uiso 1 1 calc R U . . .
C171 C -0.0766(3) 0.3460(3) 0.05081(17) 0.0466(19) Uani 1 1 d . U . . .
C172 C -0.0313(3) 0.3148(3) 0.05209(17) 0.0462(19) Uani 1 1 d . U . . .
H172 H -0.0276 0.2922 0.0361 0.055 Uiso 1 1 calc R U . . .
C173 C -0.1197(3) 0.3434(4) 0.02514(17) 0.0460(18) Uani 1 1 d . U . . .
C174 C -0.1429(3) 0.3925(4) 0.01433(19) 0.056(2) Uani 1 1 d . U . . .
H174 H -0.1335 0.4257 0.0245 0.067 Uiso 1 1 calc R U . . .
C175 C -0.1793(3) 0.3938(4) -0.0109(2) 0.057(2) Uani 1 1 d . U . . .
H175 H -0.1962 0.4273 -0.0170 0.069 Uiso 1 1 calc R U . . .
C176 C -0.1916(3) 0.3472(4) -0.02732(18) 0.052(2) Uani 1 1 d . U . . .
C177 C -0.1707(3) 0.2967(3) -0.01660(17) 0.0437(18) Uani 1 1 d . U . . .
C178 C -0.1359(3) 0.2941(3) 0.01102(16) 0.0418(17) Uani 1 1 d . U . . .
C179 C -0.1205(3) 0.2410(4) 0.02207(18) 0.0482(19) Uani 1 1 d . U . . .
H179 H -0.1007 0.2381 0.0410 0.058 Uiso 1 1 calc R U . . .
C180 C -0.1330(3) 0.1947(4) 0.00660(17) 0.048(2) Uani 1 1 d . U . . .
H180 H -0.1225 0.1602 0.0150 0.058 Uiso 1 1 calc R U . . .
C181 C -0.1617(3) 0.1971(4) -0.02217(16) 0.0429(18) Uani 1 1 d . U . . .
C182 C -0.1814(3) 0.2481(3) -0.03354(16) 0.0413(17) Uani 1 1 d . U . . .
C183 C -0.2114(3) 0.2504(4) -0.06181(17) 0.0455(18) Uani 1 1 d . U . . .
C184 C -0.2171(3) 0.2033(4) -0.07890(17) 0.0496(19) Uani 1 1 d . U . . .
C185 C -0.1972(3) 0.1546(4) -0.06796(18) 0.049(2) Uani 1 1 d . U . . .
H185 H -0.2015 0.1229 -0.0799 0.059 Uiso 1 1 calc R U . . .
C186 C -0.1705(3) 0.1502(4) -0.03949(17) 0.049(2) Uani 1 1 d . U . . .
H186 H -0.1583 0.1156 -0.0319 0.059 Uiso 1 1 calc R U . . .
C187 C -0.2334(3) 0.3034(4) -0.07158(19) 0.054(2) Uani 1 1 d . U . . .
H187 H -0.2544 0.3063 -0.0902 0.065 Uiso 1 1 calc R U . . .
C188 C -0.2247(3) 0.3482(4) -0.05497(18) 0.055(2) Uani 1 1 d . U . . .
H188 H -0.2412 0.3816 -0.0618 0.066 Uiso 1 1 calc R U . . .
C189 C -0.2443(3) 0.2052(4) -0.11035(17) 0.050(2) Uani 1 1 d . U . . .
C190 C -0.2977(3) 0.2182(4) -0.11750(19) 0.061(2) Uani 1 1 d . U . . .
H190 H -0.3165 0.2285 -0.1028 0.073 Uiso 1 1 calc R U . . .
C191 C -0.3225(4) 0.2159(4) -0.14615(19) 0.067(3) Uani 1 1 d . U . . .
H191 H -0.3588 0.2232 -0.1508 0.080 Uiso 1 1 calc R U . . .
C192 C -0.2953(3) 0.2031(4) -0.16823(19) 0.059(2) Uani 1 1 d . U . . .
H192 H -0.3124 0.2020 -0.1878 0.071 Uiso 1 1 calc R U . . .
C193 C -0.2428(3) 0.1921(4) -0.16086(17) 0.048(2) Uani 1 1 d . U . . .
C194 C -0.2182(3) 0.1925(3) -0.13231(17) 0.047(2) Uani 1 1 d . U . . .
H194 H -0.1823 0.1837 -0.1278 0.057 Uiso 1 1 calc R U . . .
C195 C -0.2316(3) 0.1514(4) -0.20446(18) 0.055(2) Uani 1 1 d . U . . .
H195 H -0.2637 0.1331 -0.2046 0.066 Uiso 1 1 calc R U . . .
C196 C -0.2040(3) 0.1446(4) -0.22854(17) 0.052(2) Uani 1 1 d . U . . .
C197 C -0.2201(4) 0.1082(4) -0.25046(19) 0.065(2) Uani 1 1 d . U . . .
H197 H -0.2502 0.0864 -0.2505 0.078 Uiso 1 1 calc R U . . .
C198 C -0.1916(4) 0.1037(5) -0.2725(2) 0.075(3) Uani 1 1 d . U . . .
H198 H -0.2019 0.0786 -0.2880 0.090 Uiso 1 1 calc R U . . .
C199 C -0.1487(4) 0.1357(4) -0.27178(18) 0.061(2) Uani 1 1 d . U . . .
H199 H -0.1290 0.1336 -0.2869 0.074 Uiso 1 1 calc R U . . .
C200 C -0.1341(4) 0.1709(3) -0.24917(17) 0.052(2) Uani 1 1 d . U . . .
H200 H -0.1040 0.1929 -0.2489 0.063 Uiso 1 1 calc R U . . .
C201 C 0.1752(4) 0.1561(4) -0.25314(18) 0.057(2) Uani 1 1 d . U . . .
H201 H 0.1433 0.1757 -0.2561 0.068 Uiso 1 1 calc R U . . .
C202 C 0.1892(4) 0.1267(4) -0.22781(19) 0.069(3) Uani 1 1 d . U . . .
H202 H 0.1673 0.1263 -0.2137 0.083 Uiso 1 1 calc R U . . .
C203 C 0.2350(5) 0.0983(4) -0.2233(2) 0.078(3) Uani 1 1 d . U . . .
H203 H 0.2462 0.0791 -0.2057 0.094 Uiso 1 1 calc R U . . .
C204 C 0.2652(4) 0.0980(4) -0.2452(2) 0.071(3) Uani 1 1 d . U . . .
H204 H 0.2965 0.0773 -0.2431 0.085 Uiso 1 1 calc R U . . .
C205 C 0.2485(4) 0.1282(4) -0.26979(17) 0.053(2) Uani 1 1 d . U . . .
C206 C 0.2779(4) 0.1290(3) -0.29320(18) 0.054(2) Uani 1 1 d . U . . .
H206 H 0.3105 0.1106 -0.2912 0.064 Uiso 1 1 calc R U . . .
C207 C 0.2905(3) 0.1599(4) -0.33904(18) 0.051(2) Uani 1 1 d . U . . .
C208 C 0.3440(3) 0.1661(4) -0.33249(19) 0.058(2) Uani 1 1 d . U . . .
H208 H 0.3615 0.1646 -0.3130 0.069 Uiso 1 1 calc R U . . .
C209 C 0.3714(4) 0.1743(4) -0.3545(2) 0.070(3) Uani 1 1 d . U . . .
H209 H 0.4082 0.1785 -0.3501 0.085 Uiso 1 1 calc R U . . .
C210 C 0.3461(4) 0.1767(4) -0.3826(2) 0.064(2) Uani 1 1 d . U . . .
H210 H 0.3658 0.1829 -0.3975 0.077 Uiso 1 1 calc R U . . .
C211 C 0.2928(3) 0.1701(4) -0.38997(18) 0.052(2) Uani 1 1 d . U . . .
C212 C 0.2651(3) 0.1617(3) -0.36755(17) 0.0457(19) Uani 1 1 d . U . . .
H212 H 0.2284 0.1571 -0.3719 0.055 Uiso 1 1 calc R U . . .
C213 C 0.2651(3) 0.1710(4) -0.42083(18) 0.0505(19) Uani 1 1 d . U . . .
C214 C 0.2403(3) 0.1243(4) -0.43264(19) 0.056(2) Uani 1 1 d . U . . .
H214 H 0.2409 0.0923 -0.4211 0.068 Uiso 1 1 calc R U . . .
C215 C 0.2144(3) 0.1234(4) -0.46125(19) 0.055(2) Uani 1 1 d . U . . .
H215 H 0.1993 0.0903 -0.4693 0.066 Uiso 1 1 calc R U . . .
C216 C 0.2106(3) 0.1699(3) -0.47801(17) 0.0448(18) Uani 1 1 d . U . . .
C217 C 0.2340(3) 0.2189(3) -0.46578(17) 0.0418(17) Uani 1 1 d . U . . .
C218 C 0.2637(3) 0.2190(4) -0.43731(17) 0.0463(18) Uani 1 1 d . U . . .
C219 C 0.2900(4) 0.2687(4) -0.42716(19) 0.056(2) Uani 1 1 d . U . . .
H219 H 0.3118 0.2690 -0.4087 0.068 Uiso 1 1 calc R U . . .
C220 C 0.2850(4) 0.3141(4) -0.4427(2) 0.059(2) Uani 1 1 d . U . . .
H220 H 0.3036 0.3459 -0.4352 0.071 Uiso 1 1 calc R U . . .
C221 C 0.2518(3) 0.3163(4) -0.47083(18) 0.0509(19) Uani 1 1 d . U . . .
C222 C 0.2274(3) 0.2687(3) -0.48241(17) 0.0457(18) Uani 1 1 d . U . . .
C223 C 0.1946(3) 0.2693(3) -0.50995(17) 0.0446(18) Uani 1 1 d . U . . .
C224 C 0.1824(3) 0.3206(4) -0.52428(18) 0.0510(19) Uani 1 1 d . U . . .
C225 C 0.2086(4) 0.3668(4) -0.5121(2) 0.058(2) Uani 1 1 d . U . . .
H225 H 0.2024 0.4008 -0.5220 0.070 Uiso 1 1 calc R U . . .
C226 C 0.2426(4) 0.3655(4) -0.4870(2) 0.063(2) Uani 1 1 d . U . . .
H226 H 0.2606 0.3979 -0.4800 0.076 Uiso 1 1 calc R U . . .
C227 C 0.1755(3) 0.2181(3) -0.52229(18) 0.049(2) Uani 1 1 d . U . . .
H227 H 0.1570 0.2171 -0.5416 0.058 Uiso 1 1 calc R U . . .
C228 C 0.1831(3) 0.1712(4) -0.50697(18) 0.050(2) Uani 1 1 d . U . . .
H228 H 0.1697 0.1380 -0.5158 0.060 Uiso 1 1 calc R U . . .
C229 C 0.1417(3) 0.3256(3) -0.55042(18) 0.0498(19) Uani 1 1 d . U . . .
C230 C 0.1489(4) 0.3607(4) -0.5733(2) 0.066(2) Uani 1 1 d . U . . .
H230 H 0.1805 0.3805 -0.5722 0.079 Uiso 1 1 calc R U . . .
C231 C 0.1100(4) 0.3661(4) -0.5971(2) 0.070(3) Uani 1 1 d . U . . .
H231 H 0.1153 0.3898 -0.6123 0.084 Uiso 1 1 calc R U . . .
C232 C 0.0641(4) 0.3386(4) -0.59946(19) 0.061(2) Uani 1 1 d . U . . .
H232 H 0.0378 0.3431 -0.6161 0.073 Uiso 1 1 calc R U . . .
C233 C 0.0561(3) 0.3030(4) -0.57677(18) 0.051(2) Uani 1 1 d . U . . .
C234 C 0.0937(3) 0.2989(3) -0.55283(18) 0.050(2) Uani 1 1 d . U . . .
H234 H 0.0871 0.2770 -0.5371 0.060 Uiso 1 1 calc R U . . .
C235 C -0.0148(3) 0.2541(4) -0.60238(19) 0.054(2) Uani 1 1 d . U . . .
H235 H -0.0007 0.2597 -0.6194 0.065 Uiso 1 1 calc R U . . .
C236 C -0.0634(3) 0.2251(4) -0.60391(18) 0.049(2) Uani 1 1 d . U . . .
C237 C -0.0873(4) 0.1978(4) -0.62892(19) 0.060(2) Uani 1 1 d . U . . .
H237 H -0.0726 0.1992 -0.6460 0.073 Uiso 1 1 calc R U . . .
C238 C -0.1329(4) 0.1688(4) -0.6284(2) 0.062(2) Uani 1 1 d . U . . .
H238 H -0.1497 0.1497 -0.6451 0.074 Uiso 1 1 calc R U . . .
C239 C -0.1532(4) 0.1680(4) -0.60330(19) 0.060(2) Uani 1 1 d . U . . .
H239 H -0.1840 0.1479 -0.6023 0.072 Uiso 1 1 calc R U . . .
C240 C -0.1277(3) 0.1972(4) -0.5795(2) 0.056(2) Uani 1 1 d . U . . .
H240 H -0.1426 0.1975 -0.5624 0.067 Uiso 1 1 calc R U . . .
S1 S 0.14083(11) 0.40426(12) 0.15319(6) 0.0757(8) Uani 1 1 d . U . . .
S2 S 0.07805(15) 0.49851(15) 0.14718(7) 0.1041(11) Uani 1 1 d . U . . .
N100 N 0.0876(4) 0.4369(4) 0.14774(19) 0.091(2) Uani 1 1 d . U . . .
O1 O 0.1326(3) 0.3526(3) 0.13889(15) 0.086(2) Uani 1 1 d . U . . .
O2 O 0.1857(3) 0.4340(4) 0.15115(19) 0.109(2) Uani 1 1 d . U . . .
O3 O 0.1172(5) 0.5314(4) 0.1614(2) 0.149(4) Uani 1 1 d . U . . .
O4 O 0.0257(4) 0.5071(4) 0.1523(2) 0.139(3) Uani 1 1 d . U . . .
C1A C 0.1478(6) 0.3878(6) 0.1899(3) 0.099(3) Uani 1 1 d . U . . .
C2A C 0.0717(5) 0.5160(5) 0.1105(3) 0.088(2) Uani 1 1 d . U . . .
F1A F 0.1101(4) 0.3596(4) 0.19671(18) 0.144(3) Uani 1 1 d . U . . .
F2A F 0.1904(3) 0.3612(4) 0.19936(16) 0.142(3) Uani 1 1 d . U . . .
F3A F 0.1503(4) 0.4326(4) 0.20641(15) 0.142(3) Uani 1 1 d . U . . .
F4A F 0.0405(4) 0.4842(3) 0.09326(15) 0.141(3) Uani 1 1 d . U . . .
F5A F 0.1169(3) 0.5121(3) 0.10079(18) 0.130(2) Uani 1 1 d . U . . .
F6A F 0.0570(3) 0.5672(3) 0.10407(14) 0.1012(19) Uani 1 1 d . U . . .
S3 S 0.14450(10) 0.00526(11) -0.04121(6) 0.0754(7) Uani 1 1 d . U . . .
S4 S 0.23203(10) 0.04235(10) -0.00326(6) 0.0676(7) Uani 1 1 d . U . . .
O5 O 0.1156(3) -0.0427(4) -0.04193(19) 0.114(3) Uani 1 1 d . U . . .
O6 O 0.1202(3) 0.0567(3) -0.03959(17) 0.096(2) Uani 1 1 d . U . . .
O7 O 0.2174(3) 0.0972(3) -0.00980(15) 0.0799(19) Uani 1 1 d . U . . .
O8 O 0.2854(3) 0.0286(3) -0.00008(18) 0.098(2) Uani 1 1 d . U . . .
N101 N 0.1987(3) -0.0031(3) -0.02096(19) 0.079(2) Uani 1 1 d . U . . .
C3A C 0.1622(5) 0.0066(5) -0.0770(3) 0.085(2) Uani 1 1 d . U . . .
C4A C 0.2165(6) 0.0334(5) 0.0321(3) 0.095(2) Uani 1 1 d . U . . .
F1B F 0.1218(3) 0.0131(3) -0.09699(15) 0.121(2) Uani 1 1 d . U . . .
F2B F 0.1954(3) 0.0469(3) -0.07865(17) 0.129(3) Uani 1 1 d . U . . .
F3B F 0.1850(3) -0.0378(3) -0.08312(17) 0.119(2) Uani 1 1 d . U . . .
F4B F 0.1690(4) 0.0431(4) 0.03279(19) 0.147(3) Uani 1 1 d . U . . .
F5B F 0.2449(4) 0.0669(3) 0.05085(16) 0.142(3) Uani 1 1 d . U . . .
F6B F 0.2275(4) -0.0174(3) 0.04234(16) 0.135(3) Uani 1 1 d . U . . .
S5 S -0.03465(12) 0.19310(13) 0.12429(6) 0.0626(9) Uani 0.786(3) 1 d D U P A 1
S6 S 0.01993(17) 0.22213(18) 0.17812(9) 0.0956(12) Uani 0.786(3) 1 d D U P A 1
N102 N -0.0304(4) 0.2299(4) 0.15187(19) 0.090(2) Uiso 0.786(3) 1 d D U P A 1
O9 O -0.0615(3) 0.2248(3) 0.10017(17) 0.081(3) Uiso 0.786(3) 1 d D U P A 1
O10 O 0.0122(3) 0.1625(4) 0.1219(2) 0.078(3) Uiso 0.786(3) 1 d D U P A 1
O11 O 0.0694(3) 0.2380(4) 0.1716(2) 0.087(3) Uiso 0.786(3) 1 d D U P A 1
O12 O 0.0125(5) 0.1744(4) 0.1941(3) 0.123(3) Uiso 0.786(3) 1 d D U P A 1
C5A C -0.0831(4) 0.1412(4) 0.1258(3) 0.083(3) Uiso 0.786(3) 1 d D U P A 1
C6A C 0.0033(5) 0.2805(5) 0.1989(3) 0.097(3) Uiso 0.786(3) 1 d D U P A 1
F1C F -0.0658(4) 0.1032(4) 0.1456(2) 0.119(3) Uiso 0.786(3) 1 d D U P A 1
F2C F -0.1250(4) 0.1655(4) 0.1324(2) 0.110(3) Uiso 0.786(3) 1 d D U P A 1
F3C F -0.0918(4) 0.1133(5) 0.1006(2) 0.138(3) Uiso 0.786(3) 1 d D U P A 1
F4C F -0.0422(4) 0.2714(5) 0.2071(2) 0.127(3) Uiso 0.786(3) 1 d D U P A 1
F5C F 0.0418(4) 0.2882(4) 0.2207(2) 0.109(3) Uiso 0.786(3) 1 d D U P A 1
F6C F 0.0006(4) 0.3242(4) 0.1820(2) 0.118(3) Uiso 0.786(3) 1 d D U P A 1
S6' S -0.0239(5) 0.2238(5) 0.1815(2) 0.083(2) Uani 0.214(3) 1 d D U P A 2
N202 N -0.0419(12) 0.1693(10) 0.1632(5) 0.090(4) Uiso 0.214(3) 1 d D U P A 2
O9' O -0.0177(17) 0.0842(9) 0.1424(9) 0.166(12) Uiso 0.214(3) 1 d D U P A 2
O10' O 0.0020(13) 0.1674(16) 0.1168(8) 0.078(8) Uiso 0.214(3) 1 d D U P A 2
O11' O -0.0585(10) 0.2366(14) 0.2006(6) 0.089(7) Uiso 0.214(3) 1 d D U P A 2
O12' O -0.0085(13) 0.2673(11) 0.1639(7) 0.108(6) Uiso 0.214(3) 1 d D U P A 2
S5' S -0.0301(6) 0.1407(6) 0.1341(3) 0.105(3) Uiso 0.214(3) 1 d D U P A 2
F5C' F 0.0533(12) 0.2543(12) 0.2176(6) 0.115(8) Uiso 0.214(3) 1 d D U P A 2
F2C' F -0.0947(11) 0.1443(13) 0.0859(5) 0.110(8) Uiso 0.214(3) 1 d D U P A 2
F3C' F -0.1329(9) 0.1454(11) 0.1214(6) 0.070(6) Uiso 0.214(3) 1 d D U P A 2
F4C' F 0.0707(11) 0.1945(14) 0.1843(6) 0.117(7) Uiso 0.214(3) 1 d D U P A 2
C6' C 0.0402(7) 0.2086(12) 0.2033(5) 0.099(4) Uiso 0.214(3) 1 d D U P A 2
C5' C -0.0933(7) 0.1243(12) 0.1116(5) 0.109(6) Uiso 0.214(3) 1 d D U P A 2
F1C' F -0.0962(14) 0.0707(11) 0.1149(9) 0.166(9) Uiso 0.214(3) 1 d D U P A 2
F6C' F 0.0377(14) 0.1681(14) 0.2207(7) 0.158(11) Uiso 0.214(3) 1 d D U P A 2
S7 S 0.29704(11) 0.45025(14) -0.04069(7) 0.0931(9) Uani 1 1 d D U . . .
S8 S 0.34776(10) 0.44951(10) 0.01655(6) 0.0716(7) Uani 1 1 d D U . . .
N103 N 0.3242(5) 0.4842(5) -0.0131(2) 0.074(3) Uiso 0.559(6) 1 d D U P B 1
O15 O 0.3293(4) 0.3950(4) 0.0141(3) 0.074(3) Uiso 0.559(6) 1 d D U P B 1
O16 O 0.3992(4) 0.4647(5) 0.0252(3) 0.076(3) Uiso 0.559(6) 1 d D U P B 1
C8A C 0.3111(6) 0.4835(6) 0.0410(3) 0.076(4) Uiso 0.559(6) 1 d D U P B 1
F4D F 0.2607(4) 0.4777(5) 0.0338(3) 0.092(3) Uiso 0.559(6) 1 d D U P B 1
F5D F 0.3256(5) 0.4628(5) 0.0672(2) 0.104(4) Uiso 0.559(6) 1 d D U P B 1
F6D F 0.3192(5) 0.5370(4) 0.0418(3) 0.098(4) Uiso 0.559(6) 1 d D U P B 1
O14 O 0.3137(5) 0.3978(4) -0.0463(3) 0.077(4) Uiso 0.559(6) 1 d D U P B 1
O13 O 0.3030(5) 0.4924(5) -0.0639(3) 0.095(4) Uiso 0.559(6) 1 d D U P B 1
C7A C 0.2273(4) 0.4528(7) -0.0430(4) 0.088(4) Uiso 0.559(6) 1 d D U P B 1
F1D F 0.2055(5) 0.4366(6) -0.0696(3) 0.109(4) Uiso 0.559(6) 1 d D U P B 1
F2D F 0.2121(4) 0.5045(4) -0.0408(3) 0.091(3) Uiso 0.559(6) 1 d D U P B 1
F3D F 0.2150(5) 0.4235(5) -0.0229(3) 0.092(4) Uiso 0.559(6) 1 d D U P B 1
O14' O 0.2979(7) 0.4016(5) -0.0581(4) 0.079(5) Uiso 0.441(6) 1 d D U P B 2
O15' O 0.3729(6) 0.4077(6) 0.0371(3) 0.091(5) Uiso 0.441(6) 1 d D U P B 2
O16' O 0.3860(6) 0.4865(6) 0.0102(4) 0.083(4) Uiso 0.441(6) 1 d D U P B 2
N203 N 0.3099(6) 0.4189(6) -0.0083(2) 0.079(3) Uiso 0.441(6) 1 d D U P B 2
C8A' C 0.3117(7) 0.4859(7) 0.0405(3) 0.077(4) Uiso 0.441(6) 1 d D U P B 2
F4D' F 0.3439(6) 0.5021(7) 0.0649(3) 0.099(4) Uiso 0.441(6) 1 d D U P B 2
F5D' F 0.2905(6) 0.5294(6) 0.0273(3) 0.100(4) Uiso 0.441(6) 1 d D U P B 2
O13' O 0.3200(6) 0.4994(5) -0.0416(4) 0.097(5) Uiso 0.441(6) 1 d D U P B 2
F2D' F 0.2167(5) 0.4899(6) -0.0205(3) 0.097(4) Uiso 0.441(6) 1 d D U P B 2
C7A' C 0.2273(4) 0.4550(8) -0.0404(4) 0.089(4) Uiso 0.441(6) 1 d D U P B 2
F3D' F 0.2062(6) 0.4733(8) -0.0665(3) 0.118(5) Uiso 0.441(6) 1 d D U P B 2
F1D' F 0.2026(6) 0.4087(6) -0.0360(4) 0.096(5) Uiso 0.441(6) 1 d D U P B 2
F6D' F 0.2771(5) 0.4523(6) 0.0490(3) 0.088(4) Uiso 0.441(6) 1 d D U P B 2
S9 S 0.0309(3) 0.1837(3) -0.68163(16) 0.098(2) Uani 0.525(4) 1 d D U P C 1
N104 N 0.0720(6) 0.2009(6) -0.6543(2) 0.091(3) Uiso 0.525(4) 1 d D U P C 1
S10 S 0.0763(2) 0.1673(2) -0.62508(12) 0.0821(15) Uani 0.525(4) 1 d D U P C 1
O20 O 0.1008(7) 0.2026(6) -0.6026(3) 0.092(5) Uiso 0.525(4) 1 d D U P C 1
O19 O 0.0318(5) 0.1387(6) -0.6204(3) 0.085(4) Uiso 0.525(4) 1 d D U P C 1
O18 O 0.0323(8) 0.1307(6) -0.6938(4) 0.148(6) Uiso 0.525(4) 1 d D U P C 1
O17 O -0.0196(6) 0.2112(8) -0.6800(4) 0.113(5) Uiso 0.525(4) 1 d D U P C 1
C9A C 0.0486(7) 0.2280(7) -0.7099(4) 0.117(3) Uiso 0.525(4) 1 d D U P C 1
C10A C 0.1249(6) 0.1147(6) -0.6280(4) 0.098(3) Uiso 0.525(4) 1 d D U P C 1
F1E F 0.0188(7) 0.2714(8) -0.7220(4) 0.162(6) Uiso 0.525(4) 1 d D U P C 1
F2E F 0.0450(7) 0.1920(7) -0.7319(4) 0.150(5) Uiso 0.525(4) 1 d D U P C 1
F3E F 0.0964(5) 0.2476(6) -0.7077(3) 0.112(4) Uiso 0.525(4) 1 d D U P C 1
F4E F 0.1353(6) 0.0901(7) -0.6024(3) 0.132(5) Uiso 0.525(4) 1 d D U P C 1
F5E F 0.1661(6) 0.1388(8) -0.6354(4) 0.124(6) Uiso 0.525(4) 1 d D U P C 1
F6E F 0.1088(7) 0.0791(6) -0.6483(3) 0.130(5) Uiso 0.525(4) 1 d D U P C 1
S9' S 0.0277(3) 0.2137(4) -0.67937(19) 0.103(2) Uani 0.475(4) 1 d D U P C 2
S10' S 0.0663(2) 0.1251(3) -0.64391(14) 0.0919(17) Uani 0.475(4) 1 d D U P C 2
O18' O -0.0245(5) 0.1925(8) -0.6880(4) 0.104(5) Uiso 0.475(4) 1 d D U P C 2
O17' O 0.0424(7) 0.2583(6) -0.6601(4) 0.115(5) Uiso 0.475(4) 1 d D U P C 2
N204 N 0.0701(7) 0.1632(6) -0.6719(3) 0.103(3) Uiso 0.475(4) 1 d D U P C 2
C10' C 0.1220(6) 0.1443(8) -0.6163(3) 0.091(3) Uiso 0.475(4) 1 d D U P C 2
C9' C 0.0535(8) 0.2369(9) -0.7111(3) 0.128(4) Uiso 0.475(4) 1 d D U P C 2
F2E' F 0.0150(7) 0.2244(8) -0.7329(3) 0.131(5) Uiso 0.475(4) 1 d D U P C 2
F1E' F 0.0987(6) 0.2097(9) -0.7095(4) 0.141(6) Uiso 0.475(4) 1 d D U P C 2
F3E' F 0.0543(8) 0.2848(7) -0.6991(4) 0.146(5) Uiso 0.475(4) 1 d D U P C 2
F5E' F 0.1280(7) 0.1144(7) -0.5928(4) 0.121(5) Uiso 0.475(4) 1 d D U P C 2
O19' O 0.0792(8) 0.0699(5) -0.6503(4) 0.111(5) Uiso 0.475(4) 1 d D U P C 2
F4E' F 0.1678(7) 0.1401(9) -0.6259(4) 0.116(6) Uiso 0.475(4) 1 d D U P C 2
O20' O 0.0211(6) 0.1346(7) -0.6322(4) 0.094(5) Uiso 0.475(4) 1 d D U P C 2
F6E' F 0.1175(7) 0.1938(6) -0.6062(4) 0.104(5) Uiso 0.475(4) 1 d D U P C 2
S12 S -0.25520(19) 0.0237(2) -0.15967(11) 0.0717(18) Uani 0.531(6) 1 d D U P D
1
O24 O -0.2561(9) -0.0273(6) -0.1731(5) 0.134(8) Uiso 0.531(6) 1 d D U P D 1
O23 O -0.2099(5) 0.0573(6) -0.1524(3) 0.093(5) Uiso 0.531(6) 1 d D U P D 1
C12A C -0.2723(7) 0.0148(7) -0.1238(3) 0.083(6) Uiso 0.531(6) 1 d D U P D 1
F4F F -0.2800(6) 0.0609(6) -0.1110(3) 0.112(5) Uiso 0.531(6) 1 d D U P D 1
F5F F -0.2344(7) -0.0066(9) -0.1060(4) 0.149(8) Uiso 0.531(6) 1 d D U P D 1
F6F F -0.3150(6) -0.0129(6) -0.1257(3) 0.105(4) Uiso 0.531(6) 1 d D U P D 1
S11 S -0.3427(2) 0.0372(2) -0.20193(11) 0.0656(19) Uani 0.531(6) 1 d D U P D 1
N105 N -0.3032(7) 0.0631(7) -0.1747(4) 0.132(8) Uiso 0.531(6) 1 d D U P D 1
O21 O -0.3718(8) -0.0093(7) -0.1955(5) 0.156(8) Uiso 0.531(6) 1 d D U P D 1
O22 O -0.3176(11) 0.0398(14) -0.2269(5) 0.251(13) Uiso 0.531(6) 1 d D U P D 1
C11A C -0.3911(8) 0.0919(8) -0.2116(6) 0.201(11) Uiso 0.531(6) 1 d D U P D 1
F1F F -0.4056(10) 0.1112(11) -0.1887(6) 0.227(12) Uiso 0.531(6) 1 d D U P D 1
F2F F -0.3679(10) 0.1338(10) -0.2215(5) 0.232(10) Uiso 0.531(6) 1 d D U P D 1
F3F F -0.4282(10) 0.0721(11) -0.2322(6) 0.254(12) Uiso 0.531(6) 1 d D U P D 1
S11' S -0.3462(7) 0.0414(8) -0.2017(4) 0.238(8) Uani 0.469(6) 1 d D U P D 2
S12' S -0.3010(4) 0.0392(3) -0.14158(18) 0.124(3) Uani 0.469(6) 1 d D U P D 2
O23' O -0.2902(7) 0.0832(7) -0.1222(4) 0.105(6) Uiso 0.469(6) 1 d D U P D 2
O24' O -0.3387(7) 0.0001(7) -0.1359(4) 0.102(6) Uiso 0.469(6) 1 d D U P D 2
N205 N -0.2996(9) 0.0578(10) -0.1750(3) 0.128(9) Uiso 0.469(6) 1 d D U P D 2
F4F' F -0.2025(9) 0.0342(10) -0.1370(6) 0.196(10) Uiso 0.469(6) 1 d D U P D 2
C12' C -0.2407(6) -0.0013(8) -0.1379(5) 0.130(9) Uiso 0.469(6) 1 d D U P D 2
F5F' F -0.2363(9) -0.0285(11) -0.1141(5) 0.174(11) Uiso 0.469(6) 1 d D U P D 2
C11' C -0.4052(8) 0.0514(12) -0.1869(5) 0.166(11) Uiso 0.469(6) 1 d D U P D 2
F2F' F -0.4432(8) 0.0488(9) -0.2091(5) 0.173(8) Uiso 0.469(6) 1 d D U P D 2
F3F' F -0.4094(12) 0.0960(12) -0.1731(7) 0.242(14) Uiso 0.469(6) 1 d D U P D 2
O22' O -0.3419(8) 0.0809(8) -0.2236(4) 0.124(7) Uiso 0.469(6) 1 d D U P D 2
O21' O -0.3418(8) -0.0168(8) -0.2061(4) 0.123(7) Uiso 0.469(6) 1 d D U P D 2
F1F' F -0.4083(12) 0.0171(13) -0.1661(6) 0.269(14) Uiso 0.469(6) 1 d D U P D 2
F6F' F -0.2414(6) -0.0337(6) -0.1615(4) 0.096(5) Uiso 0.469(6) 1 d D U P D 2
S13 S 0.1128(3) 0.5369(3) -0.31850(15) 0.107(3) Uani 0.510(5) 1 d D U P E 1
S14 S 0.1568(3) 0.4825(3) -0.36041(17) 0.129(3) Uani 0.510(5) 1 d D U P E 1
N106 N 0.1198(7) 0.4812(6) -0.3365(4) 0.110(6) Uiso 0.510(5) 1 d D U P E 1
O25 O 0.1014(10) 0.5156(10) -0.2919(4) 0.181(9) Uiso 0.510(5) 1 d D U P E 1
O26 O 0.1549(6) 0.5743(7) -0.3150(4) 0.108(6) Uiso 0.510(5) 1 d D U P E 1
O27 O 0.1434(10) 0.4354(8) -0.3786(5) 0.196(10) Uiso 0.510(5) 1 d D U P E 1
O28 O 0.1620(7) 0.5324(6) -0.3745(4) 0.118(6) Uiso 0.510(5) 1 d D U P E 1
C14A C 0.2227(6) 0.4646(11) -0.3425(5) 0.207(14) Uiso 0.510(5) 1 d D U P E 1
C13A C 0.0528(7) 0.5666(11) -0.3389(5) 0.219(12) Uiso 0.510(5) 1 d D U P E 1
F1G F 0.0199(10) 0.5248(12) -0.3428(7) 0.270(14) Uiso 0.510(5) 1 d D U P E 1
F2G F 0.0665(11) 0.5843(12) -0.3631(5) 0.244(11) Uiso 0.510(5) 1 d D U P E 1
F3G F 0.0373(13) 0.6015(14) -0.3211(7) 0.302(16) Uiso 0.510(5) 1 d D U P E 1
F4G F 0.2536(9) 0.4630(10) -0.3613(5) 0.210(9) Uiso 0.510(5) 1 d D U P E 1
F6G F 0.2408(11) 0.5027(11) -0.3244(6) 0.257(13) Uiso 0.510(5) 1 d D U P E 1
F5G F 0.2181(9) 0.4190(9) -0.3280(5) 0.211(10) Uiso 0.510(5) 1 d D U P E 1
S13' S 0.0875(3) 0.5310(3) -0.26655(17) 0.120(3) Uani 0.490(5) 1 d D U P E 2
O25' O 0.0487(6) 0.5017(7) -0.2547(4) 0.127(6) Uiso 0.490(5) 1 d D U P E 2
O26' O 0.1413(5) 0.5191(8) -0.2565(4) 0.122(6) Uiso 0.490(5) 1 d D U P E 2
O27' O 0.1385(13) 0.5914(15) -0.3086(8) 0.28(2) Uiso 0.490(5) 1 d D U P E 2
O28' O 0.1019(13) 0.5153(13) -0.3479(6) 0.224(13) Uiso 0.490(5) 1 d D U P E 2
C13' C 0.0814(10) 0.5985(6) -0.2505(5) 0.146(11) Uiso 0.490(5) 1 d D U P E 2
F1G' F 0.0829(9) 0.5907(9) -0.2239(4) 0.191(9) Uiso 0.490(5) 1 d D U P E 2
F2G' F 0.1138(10) 0.6309(10) -0.2605(6) 0.241(12) Uiso 0.490(5) 1 d D U P E 2
F3G' F 0.0337(9) 0.6188(11) -0.2597(6) 0.243(12) Uiso 0.490(5) 1 d D U P E 2
S14' S 0.1006(9) 0.5571(9) -0.3261(4) 0.301(9) Uani 0.490(5) 1 d D U P E 2
N206 N 0.0684(9) 0.5314(10) -0.3016(3) 0.136(8) Uiso 0.490(5) 1 d D U P E 2
C14' C 0.0595(11) 0.6133(10) -0.3427(6) 0.246(16) Uiso 0.490(5) 1 d D U P E 2
F4G' F 0.0767(10) 0.6446(11) -0.3599(5) 0.214(10) Uiso 0.490(5) 1 d D U P E 2
F5G' F 0.0608(15) 0.6480(14) -0.3215(7) 0.316(18) Uiso 0.490(5) 1 d D U P E 2
F6G' F 0.0157(13) 0.5888(16) -0.3540(9) 0.36(2) Uiso 0.490(5) 1 d D U P E 2
B1 B 0.0267(6) 0.1408(6) -0.2462(3) 0.079(5) Uiso 0.495(11) 1 d D U P F 1
F1 F 0.0333(7) 0.1053(7) -0.2664(3) 0.134(6) Uiso 0.495(11) 1 d D U P F 1
F2 F -0.0220(5) 0.1394(7) -0.2406(3) 0.121(5) Uiso 0.495(11) 1 d D U P F 1
F3 F 0.0348(7) 0.1929(6) -0.2529(4) 0.158(6) Uiso 0.495(11) 1 d D U P F 1
F4 F 0.0603(6) 0.1267(7) -0.2223(3) 0.151(6) Uiso 0.495(11) 1 d D U P F 1
B1' B 0.0227(6) 0.1470(6) -0.2516(3) 0.083(5) Uiso 0.505(11) 1 d D U P F 2
F1' F 0.0552(6) 0.1246(7) -0.2672(3) 0.123(5) Uiso 0.505(11) 1 d D U P F 2
F2' F -0.0053(7) 0.1107(8) -0.2399(4) 0.166(6) Uiso 0.505(11) 1 d D U P F 2
F3' F 0.0514(5) 0.1791(6) -0.2315(3) 0.116(5) Uiso 0.505(11) 1 d D U P F 2
F4' F -0.0099(6) 0.1785(7) -0.2703(3) 0.143(6) Uiso 0.505(11) 1 d D U P F 2
C301 C 0.5236(3) 0.4515(2) 0.06556(15) 0.090(3) Uani 1 1 d G U . . .
H301 H 0.5168 0.4189 0.0545 0.108 Uiso 1 1 calc R U . . .
C302 C 0.5688(3) 0.4812(3) 0.06475(14) 0.091(3) Uani 1 1 d G U . . .
H302 H 0.5928 0.4688 0.0532 0.110 Uiso 1 1 calc R U . . .
C303 C 0.5788(2) 0.5290(3) 0.08086(16) 0.086(3) Uani 1 1 d G U . . .
H303 H 0.6096 0.5492 0.0803 0.103 Uiso 1 1 calc R U . . .
C304 C 0.5436(3) 0.5471(2) 0.09779(14) 0.078(3) Uani 1 1 d G U . . .
H304 H 0.5505 0.5797 0.1088 0.094 Uiso 1 1 calc R U . . .
C305 C 0.4985(2) 0.5174(3) 0.09861(14) 0.077(3) Uani 1 1 d G U . . .
H305 H 0.4744 0.5298 0.1102 0.092 Uiso 1 1 calc R U . . .
C306 C 0.4885(2) 0.4696(3) 0.08249(16) 0.086(3) Uani 1 1 d G U . . .
H306 H 0.4576 0.4494 0.0830 0.103 Uiso 1 1 calc R U . . .
C307 C 0.4718(5) 0.0485(6) 0.0913(2) 0.159(6) Uiso 1 1 d G U . . .
H307 H 0.4964 0.0513 0.1088 0.190 Uiso 1 1 calc R U . . .
C308 C 0.4686(4) 0.0895(4) 0.0706(3) 0.130(5) Uiso 1 1 d G U . . .
H308 H 0.4912 0.1203 0.0738 0.155 Uiso 1 1 calc R U . . .
C309 C 0.4325(5) 0.0855(5) 0.0451(2) 0.132(5) Uiso 1 1 d G U . . .
H309 H 0.4304 0.1135 0.0309 0.159 Uiso 1 1 calc R U . . .
C310 C 0.3996(4) 0.0404(6) 0.0403(3) 0.176(7) Uiso 1 1 d G U . . .
H310 H 0.3749 0.0377 0.0229 0.212 Uiso 1 1 calc R U . . .
C311 C 0.4027(6) -0.0006(5) 0.0611(4) 0.278(13) Uiso 1 1 d G U . . .
H311 H 0.3802 -0.0314 0.0578 0.333 Uiso 1 1 calc R U . . .
C312 C 0.4388(6) 0.0035(5) 0.0866(3) 0.242(11) Uiso 1 1 d G U . . .
H312 H 0.4409 -0.0246 0.1007 0.290 Uiso 1 1 calc R U . . .
C313 C -0.2517(8) 0.4624(9) -0.1972(5) 0.106(8) Uiso 0.57(2) 1 d G U P G 1
H313 H -0.2288 0.4787 -0.1815 0.127 Uiso 0.57(2) 1 calc R U P G 1
C314 C -0.2987(10) 0.4403(9) -0.1929(3) 0.103(8) Uiso 0.57(2) 1 d G U P G 1
H314 H -0.3080 0.4415 -0.1743 0.124 Uiso 0.57(2) 1 calc R U P G 1
C315 C -0.3322(5) 0.4165(8) -0.2159(5) 0.106(8) Uiso 0.57(2) 1 d G U P G 1
H315 H -0.3644 0.4014 -0.2130 0.127 Uiso 0.57(2) 1 calc R U P G 1
C316 C -0.3186(10) 0.4148(9) -0.2432(4) 0.111(8) Uiso 0.57(2) 1 d G U P G 1
H316 H -0.3415 0.3985 -0.2589 0.133 Uiso 0.57(2) 1 calc R U P G 1
C317 C -0.2716(12) 0.4369(10) -0.2475(4) 0.120(8) Uiso 0.57(2) 1 d G U P G 1
H317 H -0.2623 0.4357 -0.2661 0.144 Uiso 0.57(2) 1 calc R U P G 1
C318 C -0.2381(7) 0.4607(10) -0.2245(7) 0.115(7) Uiso 0.57(2) 1 d G U P G 1
H318 H -0.2059 0.4758 -0.2274 0.137 Uiso 0.57(2) 1 calc R U P G 1
C413 C -0.2647(14) 0.4595(14) -0.1928(4) 0.107(11) Uiso 0.43(2) 1 d G U P G 2
H413 H -0.2556 0.4712 -0.1733 0.129 Uiso 0.43(2) 1 calc R U P G 2
C414 C -0.3137(12) 0.4377(14) -0.2029(8) 0.132(11) Uiso 0.43(2) 1 d G U P G 2
H414 H -0.3382 0.4344 -0.1903 0.158 Uiso 0.43(2) 1 calc R U P G 2
C415 C -0.3270(8) 0.4206(13) -0.2315(10) 0.129(10) Uiso 0.43(2) 1 d G U P G 2
H415 H -0.3605 0.4057 -0.2384 0.155 Uiso 0.43(2) 1 calc R U P G 2
C416 C -0.2912(14) 0.4254(14) -0.2500(5) 0.115(11) Uiso 0.43(2) 1 d G U P G 2
H416 H -0.3002 0.4137 -0.2695 0.139 Uiso 0.43(2) 1 calc R U P G 2
C417 C -0.2421(12) 0.4472(13) -0.2399(6) 0.108(10) Uiso 0.43(2) 1 d G U P G 2
H417 H -0.2177 0.4505 -0.2526 0.129 Uiso 0.43(2) 1 calc R U P G 2
C418 C -0.2289(8) 0.4643(11) -0.2113(7) 0.100(9) Uiso 0.43(2) 1 d G U P G 2
H418 H -0.1954 0.4792 -0.2044 0.121 Uiso 0.43(2) 1 calc R U P G 2
C319 C 0.1073(5) -0.0240(6) 0.0793(5) 0.087(6) Uiso 0.57(3) 1 d G U P H 1
H319 H 0.1418 -0.0330 0.0771 0.105 Uiso 0.57(3) 1 calc R U P H 1
C320 C 0.0981(6) 0.0226(5) 0.0946(5) 0.084(6) Uiso 0.57(3) 1 d G U P H 1
H320 H 0.1264 0.0454 0.1029 0.101 Uiso 0.57(3) 1 calc R U P H 1
C321 C 0.0477(8) 0.0358(7) 0.0977(3) 0.076(6) Uiso 0.57(3) 1 d G U P H 1
H321 H 0.0414 0.0677 0.1082 0.091 Uiso 0.57(3) 1 calc R U P H 1
C322 C 0.0064(4) 0.0025(9) 0.0855(4) 0.068(5) Uiso 0.57(3) 1 d G U P H 1
H322 H -0.0281 0.0116 0.0877 0.082 Uiso 0.57(3) 1 calc R U P H 1
C323 C 0.0156(6) -0.0441(8) 0.0702(4) 0.071(6) Uiso 0.57(3) 1 d G U P H 1
H323 H -0.0126 -0.0668 0.0619 0.085 Uiso 0.57(3) 1 calc R U P H 1
C324 C 0.0661(9) -0.0573(5) 0.0670(3) 0.079(6) Uiso 0.57(3) 1 d G U P H 1
H324 H 0.0723 -0.0891 0.0566 0.095 Uiso 0.57(3) 1 calc R U P H 1
C419 C 0.0147(7) 0.0201(10) 0.0928(5) 0.053(6) Uiso 0.43(3) 1 d G U P H 2
H419 H -0.0123 0.0348 0.1016 0.064 Uiso 0.43(3) 1 calc R U P H 2
C420 C 0.0059(6) -0.0269(11) 0.0759(5) 0.061(7) Uiso 0.43(3) 1 d G U P H 2
H420 H -0.0271 -0.0443 0.0732 0.073 Uiso 0.43(3) 1 calc R U P H 2
C421 C 0.0455(12) -0.0484(7) 0.0631(4) 0.073(7) Uiso 0.43(3) 1 d G U P H 2
H421 H 0.0395 -0.0806 0.0515 0.087 Uiso 0.43(3) 1 calc R U P H 2
C422 C 0.0939(10) -0.0230(7) 0.0671(6) 0.082(8) Uiso 0.43(3) 1 d G U P H 2
H422 H 0.1209 -0.0377 0.0583 0.098 Uiso 0.43(3) 1 calc R U P H 2
C423 C 0.1026(5) 0.0240(7) 0.0839(7) 0.098(9) Uiso 0.43(3) 1 d G U P H 2
H423 H 0.1357 0.0414 0.0866 0.118 Uiso 0.43(3) 1 calc R U P H 2
C424 C 0.0631(9) 0.0456(7) 0.0968(4) 0.068(8) Uiso 0.43(3) 1 d G U P H 2
H424 H 0.0691 0.0777 0.1083 0.082 Uiso 0.43(3) 1 calc R U P H 2
C325 C 0.0834(4) -0.0539(5) -0.3070(2) 0.147(6) Uiso 1 1 d G U . . .
H325 H 0.0571 -0.0598 -0.3234 0.176 Uiso 1 1 calc R U . . .
C326 C 0.0888(4) -0.0027(4) -0.2938(2) 0.140(5) Uiso 1 1 d G U . . .
H326 H 0.0662 0.0263 -0.3013 0.169 Uiso 1 1 calc R U . . .
C327 C 0.1274(5) 0.0059(4) -0.2697(2) 0.148(6) Uiso 1 1 d G U . . .
H327 H 0.1311 0.0409 -0.2607 0.178 Uiso 1 1 calc R U . . .
C328 C 0.1605(4) -0.0366(5) -0.2588(2) 0.163(7) Uiso 1 1 d G U . . .
H328 H 0.1869 -0.0307 -0.2423 0.196 Uiso 1 1 calc R U . . .
C329 C 0.1551(4) -0.0878(4) -0.2720(2) 0.138(5) Uiso 1 1 d G U . . .
H329 H 0.1777 -0.1169 -0.2645 0.165 Uiso 1 1 calc R U . . .
C330 C 0.1166(4) -0.0964(4) -0.2960(2) 0.138(5) Uiso 1 1 d G U . . .
H330 H 0.1129 -0.1314 -0.3050 0.165 Uiso 1 1 calc R U . . .
C331 C 0.2309(8) 0.5074(9) -0.1345(2) 0.103(8) Uiso 0.60(2) 1 d G U P I 1
H331 H 0.2271 0.5125 -0.1149 0.124 Uiso 0.60(2) 1 calc R U P I 1
C332 C 0.2792(6) 0.4940(8) -0.1410(4) 0.115(7) Uiso 0.60(2) 1 d G U P I 1
H332 H 0.3084 0.4898 -0.1259 0.138 Uiso 0.60(2) 1 calc R U P I 1
C333 C 0.2848(5) 0.4866(7) -0.1696(4) 0.088(7) Uiso 0.60(2) 1 d G U P I 1
H333 H 0.3178 0.4774 -0.1741 0.105 Uiso 0.60(2) 1 calc R U P I 1
C334 C 0.2420(7) 0.4926(7) -0.1917(3) 0.084(7) Uiso 0.60(2) 1 d G U P I 1
H334 H 0.2458 0.4875 -0.2112 0.100 Uiso 0.60(2) 1 calc R U P I 1
C335 C 0.1937(5) 0.5060(7) -0.1851(3) 0.085(6) Uiso 0.60(2) 1 d G U P I 1
H335 H 0.1645 0.5102 -0.2002 0.102 Uiso 0.60(2) 1 calc R U P I 1
C336 C 0.1881(5) 0.5135(8) -0.1565(3) 0.099(7) Uiso 0.60(2) 1 d G U P I 1
H336 H 0.1551 0.5226 -0.1521 0.119 Uiso 0.60(2) 1 calc R U P I 1
C431 C 0.2701(10) 0.4946(12) -0.1287(4) 0.102(10) Uiso 0.40(2) 1 d G U P I 2
H431 H 0.2862 0.4930 -0.1089 0.123 Uiso 0.40(2) 1 calc R U P I 2
C432 C 0.2987(7) 0.4822(11) -0.1502(6) 0.098(10) Uiso 0.40(2) 1 d G U P I 2
H432 H 0.3343 0.4721 -0.1450 0.118 Uiso 0.40(2) 1 calc R U P I 2
C433 C 0.2752(11) 0.4846(11) -0.1791(5) 0.095(11) Uiso 0.40(2) 1 d G U P I 2
H433 H 0.2947 0.4761 -0.1938 0.114 Uiso 0.40(2) 1 calc R U P I 2
C434 C 0.2231(12) 0.4994(11) -0.1866(4) 0.087(8) Uiso 0.40(2) 1 d G U P I 2
H434 H 0.2071 0.5010 -0.2064 0.105 Uiso 0.40(2) 1 calc R U P I 2
C435 C 0.1945(7) 0.5118(13) -0.1652(7) 0.114(10) Uiso 0.40(2) 1 d G U P I 2
H435 H 0.1590 0.5219 -0.1703 0.137 Uiso 0.40(2) 1 calc R U P I 2
C436 C 0.2180(10) 0.5094(14) -0.1362(5) 0.108(12) Uiso 0.40(2) 1 d G U P I 2
H436 H 0.1985 0.5179 -0.1216 0.130 Uiso 0.40(2) 1 calc R U P I 2
C337 C -0.1216(4) -0.0364(5) -0.1817(2) 0.152(6) Uiso 1 1 d G U . J 2
H337 H -0.1485 -0.0516 -0.1729 0.182 Uiso 1 1 calc R U . J 2
C338 C -0.1314(3) 0.0095(4) -0.1993(2) 0.132(5) Uiso 1 1 d G U . J 2
H338 H -0.1650 0.0258 -0.2025 0.159 Uiso 1 1 calc R U . J 2
C339 C -0.0920(4) 0.0317(4) -0.2121(2) 0.125(5) Uiso 1 1 d G U . J 2
H339 H -0.0987 0.0631 -0.2241 0.149 Uiso 1 1 calc R U . J 2
C340 C -0.0429(4) 0.0079(5) -0.2073(2) 0.141(5) Uiso 1 1 d G U . J 2
H340 H -0.0160 0.0230 -0.2160 0.169 Uiso 1 1 calc R U . J 2
C341 C -0.0331(4) -0.0381(5) -0.1897(3) 0.166(7) Uiso 1 1 d G U . J 2
H341 H 0.0005 -0.0543 -0.1864 0.199 Uiso 1 1 calc R U . J 2
C342 C -0.0724(5) -0.0602(4) -0.1769(2) 0.147(6) Uiso 1 1 d G U . J 2
H342 H -0.0657 -0.0916 -0.1649 0.176 Uiso 1 1 calc R U . J 2
C343 C 0.0112(4) 0.5283(5) 0.0258(2) 0.081(3) Uani 1 1 d . U . K 2
H343 H 0.0193 0.5476 0.0436 0.097 Uiso 1 1 calc R U . K 2
C345 C -0.0237(4) 0.4491(5) -0.0012(3) 0.084(3) Uani 1 1 d . U . K 2
H345 H -0.0397 0.4141 -0.0016 0.101 Uiso 1 1 calc R U . K 2
C344 C -0.0122(4) 0.4791(6) 0.0250(3) 0.091(3) Uani 1 1 d . U . K 2
H344 H -0.0211 0.4644 0.0422 0.109 Uiso 1 1 calc R U . K 2
N1S N 0.0808(5) 0.4168(6) -0.0634(3) 0.142(5) Uani 1 1 d . U . . .
C1S C 0.0873(5) 0.4372(6) -0.0843(3) 0.095(4) Uani 1 1 d . U . . .
C2S C 0.0937(5) 0.4619(5) -0.1099(3) 0.096(4) Uani 1 1 d . U . . .
H2S1 H 0.1025 0.4341 -0.1232 0.145 Uiso 1 1 calc R U . . .
H2S2 H 0.1218 0.4890 -0.1060 0.145 Uiso 1 1 calc R U . . .
H2S3 H 0.0613 0.4803 -0.1185 0.145 Uiso 1 1 calc R U . . .
N2S N 0.2376(5) 0.5334(5) 0.0982(3) 0.115(4) Uani 1 1 d . U . . .
C3S C 0.2666(6) 0.5060(6) 0.1125(3) 0.099(4) Uani 1 1 d . U . . .
C4S C 0.3050(7) 0.4712(7) 0.1321(3) 0.138(5) Uani 1 1 d . U . . .
H4S1 H 0.3359 0.4930 0.1398 0.206 Uiso 1 1 calc R U . . .
H4S2 H 0.3153 0.4400 0.1212 0.206 Uiso 1 1 calc R U . . .
H4S3 H 0.2891 0.4576 0.1481 0.206 Uiso 1 1 calc R U . . .
C6S C -0.0524(7) 0.0075(7) -0.2878(4) 0.142(5) Uani 1 1 d . U . . .
H6S1 H -0.0823 -0.0049 -0.2796 0.213 Uiso 1 1 calc R U . . .
H6S2 H -0.0280 0.0271 -0.2730 0.213 Uiso 1 1 calc R U . . .
H6S3 H -0.0349 -0.0243 -0.2945 0.213 Uiso 1 1 calc R U . . .
N3S N -0.0852(7) 0.0709(7) -0.3310(3) 0.147(5) Uani 1 1 d . U . . .
C5S C -0.0705(6) 0.0444(7) -0.3125(3) 0.103(4) Uani 1 1 d . U . . .
N4S N -0.1314(8) 0.1171(9) 0.1990(4) 0.200(8) Uani 1 1 d . U . . .
C7S C -0.0936(10) 0.1209(9) 0.2162(5) 0.157(7) Uani 1 1 d . U . . .
C8S C -0.0475(8) 0.1094(9) 0.2376(4) 0.182(7) Uani 1 1 d . U . . .
H8S1 H -0.0541 0.0777 0.2493 0.273 Uiso 1 1 calc R U . . .
H8S2 H -0.0390 0.1413 0.2502 0.273 Uiso 1 1 calc R U . . .
H8S3 H -0.0182 0.1013 0.2278 0.273 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N5 Co1 N1 96.6(3) . .
N5 Co1 N21 90.8(2) . .
N1 Co1 N21 171.6(3) . .
N5 Co1 N6 77.5(3) . .
N1 Co1 N6 93.2(3) . .
N21 Co1 N6 92.4(3) . .
N5 Co1 N2 173.8(3) . .
N1 Co1 N2 77.3(3) . .
N21 Co1 N2 95.4(3) . .
N6 Co1 N2 101.8(3) . .
N5 Co1 N22 100.7(3) . .
N1 Co1 N22 97.4(3) . .
N21 Co1 N22 77.2(3) . .
N6 Co1 N22 169.4(3) . .
N2 Co1 N22 81.1(2) . .
N4 Co2 N20 89.2(2) . .
N4 Co2 N8 168.6(3) . .
N20 Co2 N8 99.8(3) . .
N4 Co2 N19 92.5(2) . .
N20 Co2 N19 77.6(3) . .
N8 Co2 N19 82.7(2) . .
N4 Co2 N3 77.4(2) . .
N20 Co2 N3 91.0(2) . .
N8 Co2 N3 109.2(2) . .
N19 Co2 N3 165.0(2) . .
N4 Co2 N7 97.2(2) . .
N20 Co2 N7 167.9(3) . .
N8 Co2 N7 75.3(3) . .
N19 Co2 N7 112.2(2) . .
N3 Co2 N7 80.4(2) . .
N13 Co3 N9 98.3(2) . .
N13 Co3 N17 170.4(3) . .
N9 Co3 N17 89.4(2) . .
N13 Co3 N10 94.1(2) . .
N9 Co3 N10 77.1(3) . .
N17 Co3 N10 93.2(2) . .
N13 Co3 N18 95.4(3) . .
N9 Co3 N18 97.3(3) . .
N17 Co3 N18 77.9(3) . .
N10 Co3 N18 169.6(3) . .
N13 Co3 N14 76.8(3) . .
N9 Co3 N14 175.1(2) . .
N17 Co3 N14 95.4(3) . .
N10 Co3 N14 103.6(3) . .
N18 Co3 N14 82.8(3) . .
N12 Co4 N16 167.3(3) . .
N12 Co4 N24 102.4(3) . .
N16 Co4 N24 87.9(3) . .
N12 Co4 N15 108.8(3) . .
N16 Co4 N15 78.0(3) . .
N24 Co4 N15 91.8(3) . .
N12 Co4 N23 81.3(3) . .
N16 Co4 N23 93.8(3) . .
N24 Co4 N23 77.2(3) . .
N15 Co4 N23 166.6(3) . .
N12 Co4 N11 76.1(3) . .
N16 Co4 N11 94.9(3) . .
N24 Co4 N11 171.5(3) . .
N15 Co4 N11 81.0(2) . .
N23 Co4 N11 110.5(3) . .
C1 N1 C5 119.7(8) . .
C1 N1 Co1 127.6(7) . .
C5 N1 Co1 112.7(6) . .
C6 N2 C7 120.1(7) . .
C6 N2 Co1 113.1(6) . .
C7 N2 Co1 125.7(5) . .
C35 N3 C31 121.6(6) . .
C35 N3 Co2 111.9(5) . .
C31 N3 Co2 126.2(5) . .
C40 N4 C36 118.5(7) . .
C40 N4 Co2 127.6(6) . .
C36 N4 Co2 113.9(5) . .
C45 N5 C41 117.7(7) . .
C45 N5 Co1 113.3(5) . .
C41 N5 Co1 128.8(6) . .
C46 N6 C47 120.2(7) . .
C46 N6 Co1 113.5(6) . .
C47 N6 Co1 125.1(6) . .
C75 N7 C73 119.4(7) . .
C75 N7 Co2 113.1(5) . .
C73 N7 Co2 123.5(5) . .
C80 N8 C76 118.8(7) . .
C80 N8 Co2 125.5(6) . .
C76 N8 Co2 115.6(5) . .
C85 N9 C81 118.8(7) . .
C85 N9 Co3 114.0(5) . .
C81 N9 Co3 127.1(6) . .
C86 N10 C87 120.1(7) . .
C86 N10 Co3 114.4(5) . .
C87 N10 Co3 124.7(5) . .
C115 N11 C111 119.4(8) . .
C115 N11 Co4 112.1(7) . .
C111 N11 Co4 125.3(5) . .
C120 N12 C116 118.5(9) . .
C120 N12 Co4 126.2(8) . .
C116 N12 Co4 114.7(7) . .
C121 N13 C125 118.0(7) . .
C121 N13 Co3 128.2(6) . .
C125 N13 Co3 113.7(5) . .
C126 N14 C127 120.8(7) . .
C126 N14 Co3 113.6(6) . .
C127 N14 Co3 124.1(5) . .
C155 N15 C153 120.5(7) . .
C155 N15 Co4 111.6(5) . .
C153 N15 Co4 127.7(5) . .
C160 N16 C156 118.8(7) . .
C160 N16 Co4 128.3(6) . .
C156 N16 Co4 112.9(5) . .
C200 N17 C196 117.1(7) . .
C200 N17 Co3 129.5(6) . .
C196 N17 Co3 113.5(5) . .
C195 N18 C193 118.6(7) . .
C195 N18 Co3 112.9(5) . .
C193 N18 Co3 127.0(5) . .
C166 N19 C167 119.2(7) . .
C166 N19 Co2 112.4(5) . .
C167 N19 Co2 128.2(5) . .
C161 N20 C165 117.5(7) . .
C161 N20 Co2 127.9(6) . .
C165 N20 Co2 113.3(5) . .
C201 N21 C205 118.0(7) . .
C201 N21 Co1 128.8(6) . .
C205 N21 Co1 113.1(5) . .
C206 N22 C207 120.4(7) . .
C206 N22 Co1 111.8(6) . .
C207 N22 Co1 125.3(5) . .
C235 N23 C233 120.3(7) . .
C235 N23 Co4 112.5(6) . .
C233 N23 Co4 127.0(5) . .
C240 N24 C236 118.4(8) . .
C240 N24 Co4 127.4(6) . .
C236 N24 Co4 113.0(5) . .
N1 C1 C2 121.7(10) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 119.5(10) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 120.4(10) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 117.7(10) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
N1 C5 C4 121.0(9) . .
N1 C5 C6 116.8(8) . .
C4 C5 C6 122.2(9) . .
N2 C6 C5 119.1(8) . .
N2 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C8 C7 C12 120.9(8) . .
C8 C7 N2 120.6(7) . .
C12 C7 N2 118.5(8) . .
C7 C8 C9 117.9(8) . .
C7 C8 H8 121.0 . .
C9 C8 H8 121.0 . .
C10 C9 C8 120.8(9) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 121.5(9) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 118.4(8) . .
C10 C11 C13 122.6(8) . .
C12 C11 C13 118.8(8) . .
C7 C12 C11 120.4(8) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C18 119.4(7) . .
C14 C13 C11 118.5(7) . .
C18 C13 C11 122.1(8) . .
C15 C14 C13 122.7(8) . .
C15 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C14 C15 C16 119.7(8) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C17 119.0(7) . .
C15 C16 C27 121.7(7) . .
C17 C16 C27 119.3(7) . .
C16 C17 C18 119.9(7) . .
C16 C17 C22 118.9(7) . .
C18 C17 C22 121.2(7) . .
C13 C18 C17 119.2(7) . .
C13 C18 C19 123.7(7) . .
C17 C18 C19 117.0(7) . .
C20 C19 C18 123.2(8) . .
C20 C19 H19 118.4 . .
C18 C19 H19 118.4 . .
C19 C20 C21 121.1(8) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C26 C21 C22 118.8(7) . .
C26 C21 C20 122.9(8) . .
C22 C21 C20 118.3(7) . .
C23 C22 C21 120.1(7) . .
C23 C22 C17 120.8(7) . .
C21 C22 C17 119.1(7) . .
C24 C23 C22 118.8(7) . .
C24 C23 C28 122.6(7) . .
C22 C23 C28 118.6(7) . .
C25 C24 C23 119.9(7) . .
C25 C24 C29 119.6(7) . .
C23 C24 C29 120.5(7) . .
C24 C25 C26 121.1(8) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 121.0(8) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C28 C27 C16 121.3(7) . .
C28 C27 H27 119.4 . .
C16 C27 H27 119.4 . .
C27 C28 C23 121.0(7) . .
C27 C28 H28 119.5 . .
C23 C28 H28 119.5 . .
C34 C29 C30 119.6(7) . .
C34 C29 C24 119.2(7) . .
C30 C29 C24 121.1(7) . .
C29 C30 C31 120.0(7) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 119.0(7) . .
C30 C31 N3 123.5(7) . .
C32 C31 N3 117.5(7) . .
C33 C32 C31 120.7(7) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 120.0(7) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C29 120.7(7) . .
C33 C34 H34 119.7 . .
C29 C34 H34 119.7 . .
N3 C35 C36 120.3(7) . .
N3 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
N4 C36 C37 121.6(7) . .
N4 C36 C35 116.5(7) . .
C37 C36 C35 121.8(8) . .
C36 C37 C38 118.9(8) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C39 C38 C37 118.5(8) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C40 C39 C38 119.3(8) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
N4 C40 C39 123.1(8) . .
N4 C40 H40 118.4 . .
C39 C40 H40 118.4 . .
N5 C41 C42 122.4(8) . .
N5 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C43 C42 C41 119.4(9) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 119.9(9) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C43 C44 C45 117.8(9) . .
C43 C44 H44 121.1 . .
C45 C44 H44 121.1 . .
N5 C45 C44 122.6(8) . .
N5 C45 C46 116.2(8) . .
C44 C45 C46 121.1(8) . .
N6 C46 C45 118.6(8) . .
N6 C46 H46 120.7 . .
C45 C46 H46 120.7 . .
C52 C47 C48 120.9(8) . .
C52 C47 N6 120.9(8) . .
C48 C47 N6 118.2(7) . .
C49 C48 C47 119.2(8) . .
C49 C48 H48 120.4 . .
C47 C48 H48 120.4 . .
C48 C49 C50 119.4(8) . .
C48 C49 H49 120.3 . .
C50 C49 H49 120.3 . .
C51 C50 C49 122.0(8) . .
C51 C50 H50 119.0 . .
C49 C50 H50 119.0 . .
C50 C51 C52 118.2(7) . .
C50 C51 C53 120.5(7) . .
C52 C51 C53 121.3(7) . .
C47 C52 C51 120.1(8) . .
C47 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C54 C53 C58 120.1(7) . .
C54 C53 C51 116.3(7) . .
C58 C53 C51 123.7(7) . .
C55 C54 C53 121.7(8) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 120.0(8) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C57 120.5(7) . .
C55 C56 C68 122.2(8) . .
C57 C56 C68 117.2(7) . .
C62 C57 C56 120.6(7) . .
C62 C57 C58 119.8(7) . .
C56 C57 C58 119.6(7) . .
C59 C58 C53 124.4(7) . .
C59 C58 C57 117.6(7) . .
C53 C58 C57 118.0(7) . .
C60 C59 C58 122.9(7) . .
C60 C59 H59 118.5 . .
C58 C59 H59 118.5 . .
C59 C60 C61 121.7(7) . .
C59 C60 H60 119.2 . .
C61 C60 H60 119.2 . .
C66 C61 C62 120.0(7) . .
C66 C61 C60 123.1(7) . .
C62 C61 C60 116.9(7) . .
C57 C62 C61 121.1(7) . .
C57 C62 C63 120.2(7) . .
C61 C62 C63 118.8(7) . .
C64 C63 C67 122.7(7) . .
C64 C63 C62 119.6(7) . .
C67 C63 C62 117.6(7) . .
C65 C64 C63 119.1(7) . .
C65 C64 C69 120.6(7) . .
C63 C64 C69 120.2(7) . .
C66 C65 C64 122.4(8) . .
C66 C65 H65 118.8 . .
C64 C65 H65 118.8 . .
C65 C66 C61 120.1(7) . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
C68 C67 C63 121.5(7) . .
C68 C67 H67 119.2 . .
C63 C67 H67 119.2 . .
C67 C68 C56 122.8(8) . .
C67 C68 H68 118.6 . .
C56 C68 H68 118.6 . .
C74 C69 C70 119.0(7) . .
C74 C69 C64 120.6(7) . .
C70 C69 C64 120.4(7) . .
C71 C70 C69 121.2(8) . .
C71 C70 H70 119.4 . .
C69 C70 H70 119.4 . .
C70 C71 C72 119.7(8) . .
C70 C71 H71 120.2 . .
C72 C71 H71 120.2 . .
C73 C72 C71 119.4(7) . .
C73 C72 H72 120.3 . .
C71 C72 H72 120.3 . .
C72 C73 C74 120.4(7) . .
C72 C73 N7 120.1(7) . .
C74 C73 N7 119.4(7) . .
C69 C74 C73 120.2(7) . .
C69 C74 H74 119.9 . .
C73 C74 H74 119.9 . .
N7 C75 C76 119.3(8) . .
N7 C75 H75 120.3 . .
C76 C75 H75 120.3 . .
N8 C76 C77 122.0(8) . .
N8 C76 C75 115.5(7) . .
C77 C76 C75 122.5(8) . .
C78 C77 C76 118.7(9) . .
C78 C77 H77 120.6 . .
C76 C77 H77 120.6 . .
C79 C78 C77 118.8(9) . .
C79 C78 H78 120.6 . .
C77 C78 H78 120.6 . .
C78 C79 C80 119.9(9) . .
C78 C79 H79 120.1 . .
C80 C79 H79 120.1 . .
N8 C80 C79 121.7(8) . .
N8 C80 H80 119.1 . .
C79 C80 H80 119.1 . .
N9 C81 C82 121.7(8) . .
N9 C81 H81 119.1 . .
C82 C81 H81 119.1 . .
C83 C82 C81 119.2(9) . .
C83 C82 H82 120.4 . .
C81 C82 H82 120.4 . .
C82 C83 C84 119.9(9) . .
C82 C83 H83 120.1 . .
C84 C83 H83 120.1 . .
C85 C84 C83 118.3(9) . .
C85 C84 H84 120.9 . .
C83 C84 H84 120.9 . .
N9 C85 C84 122.0(8) . .
N9 C85 C86 115.5(7) . .
C84 C85 C86 122.4(8) . .
N10 C86 C85 118.4(8) . .
N10 C86 H86 120.8 . .
C85 C86 H86 120.8 . .
C92 C87 C88 119.4(7) . .
C92 C87 N10 121.4(7) . .
C88 C87 N10 119.1(7) . .
C89 C88 C87 120.8(8) . .
C89 C88 H88 119.6 . .
C87 C88 H88 119.6 . .
C88 C89 C90 120.0(8) . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C91 C90 C89 120.5(8) . .
C91 C90 H90 119.7 . .
C89 C90 H90 119.7 . .
C90 C91 C92 119.1(7) . .
C90 C91 C93 118.7(7) . .
C92 C91 C93 122.0(7) . .
C87 C92 C91 120.2(7) . .
C87 C92 H92 119.9 . .
C91 C92 H92 119.9 . .
C94 C93 C98 119.2(7) . .
C94 C93 C91 117.4(7) . .
C98 C93 C91 123.3(7) . .
C93 C94 C95 122.4(8) . .
C93 C94 H94 118.8 . .
C95 C94 H94 118.8 . .
C94 C95 C96 120.2(8) . .
C94 C95 H95 119.9 . .
C96 C95 H95 119.9 . .
C95 C96 C107 121.8(8) . .
C95 C96 C97 119.2(7) . .
C107 C96 C97 119.0(8) . .
C98 C97 C96 120.3(7) . .
C98 C97 C102 120.0(7) . .
C96 C97 C102 119.7(7) . .
C97 C98 C93 118.6(7) . .
C97 C98 C99 117.7(7) . .
C93 C98 C99 123.7(7) . .
C100 C99 C98 122.7(7) . .
C100 C99 H99 118.6 . .
C98 C99 H99 118.6 . .
C99 C100 C101 121.3(7) . .
C99 C100 H100 119.3 . .
C101 C100 H100 119.3 . .
C106 C101 C102 119.3(7) . .
C106 C101 C100 122.7(7) . .
C102 C101 C100 118.0(7) . .
C101 C102 C103 119.3(7) . .
C101 C102 C97 120.2(7) . .
C103 C102 C97 120.5(7) . .
C104 C103 C102 120.1(7) . .
C104 C103 C108 122.1(7) . .
C102 C103 C108 117.7(7) . .
C103 C104 C105 118.5(7) . .
C103 C104 C109 121.8(7) . .
C105 C104 C109 119.7(7) . .
C106 C105 C104 122.5(8) . .
C106 C105 H105 118.8 . .
C104 C105 H105 118.8 . .
C105 C106 C101 120.3(8) . .
C105 C106 H106 119.8 . .
C101 C106 H106 119.8 . .
C108 C107 C96 121.4(8) . .
C108 C107 H107 119.3 . .
C96 C107 H107 119.3 . .
C107 C108 C103 121.6(8) . .
C107 C108 H108 119.2 . .
C103 C108 H108 119.2 . .
C114 C109 C110 118.6(8) . .
C114 C109 C104 120.0(8) . .
C110 C109 C104 121.4(8) . .
C109 C110 C111 120.3(8) . .
C109 C110 H110 119.9 . .
C111 C110 H110 119.9 . .
C112 C111 C110 120.6(8) . .
C112 C111 N11 120.2(8) . .
C110 C111 N11 119.0(8) . .
C111 C112 C113 119.4(8) . .
C111 C112 H112 120.3 . .
C113 C112 H112 120.3 . .
C114 C113 C112 120.3(9) . .
C114 C113 H113 119.9 . .
C112 C113 H113 119.9 . .
C109 C114 C113 120.8(8) . .
C109 C114 H114 119.6 . .
C113 C114 H114 119.6 . .
N11 C115 C116 120.5(10) . .
N11 C115 H115 119.8 . .
C116 C115 H115 119.8 . .
N12 C116 C117 121.0(12) . .
N12 C116 C115 115.1(9) . .
C117 C116 C115 123.8(12) . .
C118 C117 C116 121.3(15) . .
C118 C117 H117 119.3 . .
C116 C117 H117 119.3 . .
C117 C118 C119 118.2(15) . .
C117 C118 H118 120.9 . .
C119 C118 H118 120.9 . .
C118 C119 C120 118.7(13) . .
C118 C119 H119 120.7 . .
C120 C119 H119 120.7 . .
N12 C120 C119 122.0(13) . .
N12 C120 H120 119.0 . .
C119 C120 H120 119.0 . .
N13 C121 C122 122.4(9) . .
N13 C121 H121 118.8 . .
C122 C121 H121 118.8 . .
C121 C122 C123 119.4(8) . .
C121 C122 H122 120.3 . .
C123 C122 H122 120.3 . .
C124 C123 C122 118.1(8) . .
C124 C123 H123 121.0 . .
C122 C123 H123 121.0 . .
C123 C124 C125 120.5(9) . .
C123 C124 H124 119.7 . .
C125 C124 H124 119.7 . .
N13 C125 C124 121.6(8) . .
N13 C125 C126 114.7(7) . .
C124 C125 C126 123.7(8) . .
N14 C126 C125 119.8(8) . .
N14 C126 H126 120.1 . .
C125 C126 H126 120.1 . .
C128 C127 C132 121.8(8) . .
C128 C127 N14 120.6(7) . .
C132 C127 N14 117.6(7) . .
C127 C128 C129 118.1(8) . .
C127 C128 H128 121.0 . .
C129 C128 H128 121.0 . .
C130 C129 C128 120.7(9) . .
C130 C129 H129 119.6 . .
C128 C129 H129 119.6 . .
C129 C130 C131 120.3(8) . .
C129 C130 H130 119.9 . .
C131 C130 H130 119.9 . .
C132 C131 C130 119.6(8) . .
C132 C131 C133 119.1(7) . .
C130 C131 C133 121.2(7) . .
C131 C132 C127 119.5(8) . .
C131 C132 H132 120.3 . .
C127 C132 H132 120.3 . .
C134 C133 C138 120.1(8) . .
C134 C133 C131 117.8(8) . .
C138 C133 C131 122.0(8) . .
C133 C134 C135 122.4(8) . .
C133 C134 H134 118.8 . .
C135 C134 H134 118.8 . .
C134 C135 C136 120.3(9) . .
C134 C135 H135 119.9 . .
C136 C135 H135 119.9 . .
C135 C136 C137 118.3(7) . .
C135 C136 C139 122.6(8) . .
C137 C136 C139 119.1(7) . .
C142 C137 C138 121.1(8) . .
C142 C137 C136 119.7(7) . .
C138 C137 C136 119.2(7) . .
C133 C138 C137 119.6(8) . .
C133 C138 C147 123.3(8) . .
C137 C138 C147 117.0(7) . .
C140 C139 C136 120.0(8) . .
C140 C139 H139 120.0 . .
C136 C139 H139 120.0 . .
C139 C140 C141 123.3(8) . .
C139 C140 H140 118.3 . .
C141 C140 H140 118.3 . .
C146 C141 C140 124.1(7) . .
C146 C141 C142 118.5(8) . .
C140 C141 C142 117.3(7) . .
C137 C142 C143 120.5(7) . .
C137 C142 C141 120.4(8) . .
C143 C142 C141 119.1(7) . .
C144 C143 C142 119.7(8) . .
C144 C143 C148 122.2(8) . .
C142 C143 C148 118.1(8) . .
C143 C144 C145 121.1(9) . .
C143 C144 H144 119.5 . .
C145 C144 H144 119.5 . .
C146 C145 C144 121.0(8) . .
C146 C145 H145 119.5 . .
C144 C145 H145 119.5 . .
C145 C146 C141 120.5(7) . .
C145 C146 C149 118.9(7) . .
C141 C146 C149 120.6(8) . .
C148 C147 C138 122.2(8) . .
C148 C147 H147 118.9 . .
C138 C147 H147 118.9 . .
C147 C148 C143 121.0(9) . .
C147 C148 H148 119.5 . .
C143 C148 H148 119.5 . .
C150 C149 C154 117.9(7) . .
C150 C149 C146 122.1(7) . .
C154 C149 C146 119.9(7) . .
C151 C150 C149 121.7(8) . .
C151 C150 H150 119.2 . .
C149 C150 H150 119.2 . .
C152 C151 C150 119.8(8) . .
C152 C151 H151 120.1 . .
C150 C151 H151 120.1 . .
C151 C152 C153 120.9(8) . .
C151 C152 H152 119.5 . .
C153 C152 H152 119.5 . .
C154 C153 C152 117.9(8) . .
C154 C153 N15 123.2(7) . .
C152 C153 N15 118.7(7) . .
C153 C154 C149 121.7(8) . .
C153 C154 H154 119.1 . .
C149 C154 H154 119.1 . .
N15 C155 C156 120.7(7) . .
N15 C155 H155 119.7 . .
C156 C155 H155 119.7 . .
N16 C156 C157 121.9(8) . .
N16 C156 C155 116.8(7) . .
C157 C156 C155 121.4(8) . .
C158 C157 C156 119.1(9) . .
C158 C157 H157 120.4 . .
C156 C157 H157 120.4 . .
C157 C158 C159 119.0(9) . .
C157 C158 H158 120.5 . .
C159 C158 H158 120.5 . .
C160 C159 C158 119.1(8) . .
C160 C159 H159 120.5 . .
C158 C159 H159 120.5 . .
N16 C160 C159 122.2(8) . .
N16 C160 H160 118.9 . .
C159 C160 H160 118.9 . .
N20 C161 C162 123.7(8) . .
N20 C161 H161 118.1 . .
C162 C161 H161 118.1 . .
C163 C162 C161 118.7(9) . .
C163 C162 H162 120.7 . .
C161 C162 H162 120.7 . .
C162 C163 C164 118.5(9) . .
C162 C163 H163 120.7 . .
C164 C163 H163 120.7 . .
C165 C164 C163 119.4(8) . .
C165 C164 H164 120.3 . .
C163 C164 H164 120.3 . .
N20 C165 C164 122.1(8) . .
N20 C165 C166 115.1(7) . .
C164 C165 C166 122.8(8) . .
N19 C166 C165 120.3(7) . .
N19 C166 H166 119.9 . .
C165 C166 H166 119.9 . .
C172 C167 C168 121.0(8) . .
C172 C167 N19 118.1(7) . .
C168 C167 N19 120.9(7) . .
C169 C168 C167 117.5(8) . .
C169 C168 H168 121.3 . .
C167 C168 H168 121.3 . .
C170 C169 C168 121.5(8) . .
C170 C169 H169 119.3 . .
C168 C169 H169 119.3 . .
C169 C170 C171 121.3(8) . .
C169 C170 H170 119.3 . .
C171 C170 H170 119.3 . .
C172 C171 C170 116.7(8) . .
C172 C171 C173 121.3(7) . .
C170 C171 C173 121.9(7) . .
C167 C172 C171 121.9(8) . .
C167 C172 H172 119.1 . .
C171 C172 H172 119.1 . .
C174 C173 C178 119.3(8) . .
C174 C173 C171 118.1(8) . .
C178 C173 C171 122.5(8) . .
C175 C174 C173 121.2(8) . .
C175 C174 H174 119.4 . .
C173 C174 H174 119.4 . .
C176 C175 C174 121.2(8) . .
C176 C175 H175 119.4 . .
C174 C175 H175 119.4 . .
C175 C176 C177 119.1(8) . .
C175 C176 C188 122.5(8) . .
C177 C176 C188 118.4(8) . .
C176 C177 C182 120.3(7) . .
C176 C177 C178 120.1(8) . .
C182 C177 C178 119.6(7) . .
C173 C178 C179 124.4(7) . .
C173 C178 C177 118.4(7) . .
C179 C178 C177 117.2(7) . .
C180 C179 C178 122.6(8) . .
C180 C179 H179 118.7 . .
C178 C179 H179 118.7 . .
C179 C180 C181 120.7(8) . .
C179 C180 H180 119.6 . .
C181 C180 H180 119.6 . .
C186 C181 C182 119.2(7) . .
C186 C181 C180 121.5(8) . .
C182 C181 C180 119.3(8) . .
C181 C182 C183 119.5(8) . .
C181 C182 C177 119.9(7) . .
C183 C182 C177 120.6(7) . .
C184 C183 C182 119.4(8) . .
C184 C183 C187 123.7(8) . .
C182 C183 C187 116.9(8) . .
C185 C184 C183 120.6(8) . .
C185 C184 C189 118.2(8) . .
C183 C184 C189 121.2(8) . .
C184 C185 C186 121.3(8) . .
C184 C185 H185 119.4 . .
C186 C185 H185 119.4 . .
C185 C186 C181 119.8(8) . .
C185 C186 H186 120.1 . .
C181 C186 H186 120.1 . .
C188 C187 C183 121.7(8) . .
C188 C187 H187 119.2 . .
C183 C187 H187 119.2 . .
C187 C188 C176 121.9(8) . .
C187 C188 H188 119.0 . .
C176 C188 H188 119.0 . .
C194 C189 C190 118.3(8) . .
C194 C189 C184 121.2(7) . .
C190 C189 C184 120.5(7) . .
C191 C190 C189 119.6(8) . .
C191 C190 H190 120.2 . .
C189 C190 H190 120.2 . .
C190 C191 C192 121.2(8) . .
C190 C191 H191 119.4 . .
C192 C191 H191 119.4 . .
C193 C192 C191 118.2(8) . .
C193 C192 H192 120.9 . .
C191 C192 H192 120.9 . .
C192 C193 C194 120.8(8) . .
C192 C193 N18 120.3(7) . .
C194 C193 N18 118.9(7) . .
C189 C194 C193 121.8(8) . .
C189 C194 H194 119.1 . .
C193 C194 H194 119.1 . .
N18 C195 C196 120.1(8) . .
N18 C195 H195 119.9 . .
C196 C195 H195 119.9 . .
N17 C196 C197 122.6(8) . .
N17 C196 C195 115.3(7) . .
C197 C196 C195 122.1(8) . .
C196 C197 C198 118.8(9) . .
C196 C197 H197 120.6 . .
C198 C197 H197 120.6 . .
C199 C198 C197 119.0(9) . .
C199 C198 H198 120.5 . .
C197 C198 H198 120.5 . .
C198 C199 C200 119.7(9) . .
C198 C199 H199 120.2 . .
C200 C199 H199 120.2 . .
N17 C200 C199 122.8(9) . .
N17 C200 H200 118.6 . .
C199 C200 H200 118.6 . .
N21 C201 C202 123.0(9) . .
N21 C201 H201 118.5 . .
C202 C201 H201 118.5 . .
C203 C202 C201 119.2(9) . .
C203 C202 H202 120.4 . .
C201 C202 H202 120.4 . .
C202 C203 C204 118.6(9) . .
C202 C203 H203 120.7 . .
C204 C203 H203 120.7 . .
C205 C204 C203 118.6(10) . .
C205 C204 H204 120.7 . .
C203 C204 H204 120.7 . .
N21 C205 C204 122.5(8) . .
N21 C205 C206 116.5(8) . .
C204 C205 C206 120.9(9) . .
N22 C206 C205 119.7(8) . .
N22 C206 H206 120.1 . .
C205 C206 H206 120.1 . .
C208 C207 C212 120.2(8) . .
C208 C207 N22 121.3(7) . .
C212 C207 N22 118.5(7) . .
C209 C208 C207 119.3(8) . .
C209 C208 H208 120.3 . .
C207 C208 H208 120.3 . .
C210 C209 C208 120.4(9) . .
C210 C209 H209 119.8 . .
C208 C209 H209 119.8 . .
C209 C210 C211 121.8(8) . .
C209 C210 H210 119.1 . .
C211 C210 H210 119.1 . .
C210 C211 C212 117.6(8) . .
C210 C211 C213 122.0(8) . .
C212 C211 C213 120.4(8) . .
C207 C212 C211 120.7(8) . .
C207 C212 H212 119.7 . .
C211 C212 H212 119.7 . .
C214 C213 C218 120.3(8) . .
C214 C213 C211 119.2(8) . .
C218 C213 C211 120.5(8) . .
C213 C214 C215 120.9(9) . .
C213 C214 H214 119.6 . .
C215 C214 H214 119.6 . .
C216 C215 C214 120.9(8) . .
C216 C215 H215 119.5 . .
C214 C215 H215 119.5 . .
C215 C216 C217 118.8(8) . .
C215 C216 C228 122.7(8) . .
C217 C216 C228 118.5(8) . .
C216 C217 C218 120.4(8) . .
C216 C217 C222 119.4(7) . .
C218 C217 C222 120.2(7) . .
C213 C218 C217 118.4(8) . .
C213 C218 C219 124.1(8) . .
C217 C218 C219 117.5(8) . .
C220 C219 C218 122.2(9) . .
C220 C219 H219 118.9 . .
C218 C219 H219 118.9 . .
C219 C220 C221 121.4(9) . .
C219 C220 H220 119.3 . .
C221 C220 H220 119.3 . .
C222 C221 C226 118.4(8) . .
C222 C221 C220 119.0(8) . .
C226 C221 C220 122.6(8) . .
C221 C222 C223 120.6(8) . .
C221 C222 C217 119.4(8) . .
C223 C222 C217 119.9(7) . .
C222 C223 C227 118.1(8) . .
C222 C223 C224 119.1(7) . .
C227 C223 C224 122.8(8) . .
C225 C224 C223 117.7(8) . .
C225 C224 C229 120.2(8) . .
C223 C224 C229 122.0(8) . .
C226 C225 C224 122.8(9) . .
C226 C225 H225 118.6 . .
C224 C225 H225 118.6 . .
C225 C226 C221 120.9(9) . .
C225 C226 H226 119.6 . .
C221 C226 H226 119.6 . .
C228 C227 C223 121.2(8) . .
C228 C227 H227 119.4 . .
C223 C227 H227 119.4 . .
C227 C228 C216 122.1(8) . .
C227 C228 H228 118.9 . .
C216 C228 H228 118.9 . .
C234 C229 C230 117.4(8) . .
C234 C229 C224 121.9(7) . .
C230 C229 C224 120.6(8) . .
C231 C230 C229 119.8(9) . .
C231 C230 H230 120.1 . .
C229 C230 H230 120.1 . .
C232 C231 C230 122.1(9) . .
C232 C231 H231 119.0 . .
C230 C231 H231 119.0 . .
C231 C232 C233 119.1(9) . .
C231 C232 H232 120.4 . .
C233 C232 H232 120.4 . .
C234 C233 C232 119.0(8) . .
C234 C233 N23 119.0(7) . .
C232 C233 N23 122.0(8) . .
C233 C234 C229 122.5(8) . .
C233 C234 H234 118.7 . .
C229 C234 H234 118.7 . .
N23 C235 C236 120.3(8) . .
N23 C235 H235 119.9 . .
C236 C235 H235 119.9 . .
N24 C236 C237 121.6(8) . .
N24 C236 C235 116.2(8) . .
C237 C236 C235 122.2(8) . .
C238 C237 C236 119.0(8) . .
C238 C237 H237 120.5 . .
C236 C237 H237 120.5 . .
C239 C238 C237 118.9(9) . .
C239 C238 H238 120.6 . .
C237 C238 H238 120.6 . .
C238 C239 C240 118.7(9) . .
C238 C239 H239 120.6 . .
C240 C239 H239 120.6 . .
N24 C240 C239 123.4(8) . .
N24 C240 H240 118.3 . .
C239 C240 H240 118.3 . .
O2 S1 O1 119.1(5) . .
O2 S1 N100 116.8(6) . .
O1 S1 N100 108.3(5) . .
O2 S1 C1A 104.2(7) . .
O1 S1 C1A 104.0(6) . .
N100 S1 C1A 102.1(6) . .
O3 S2 O4 118.6(7) . .
O3 S2 N100 117.6(6) . .
O4 S2 N100 107.2(6) . .
O3 S2 C2A 105.4(7) . .
O4 S2 C2A 101.7(6) . .
N100 S2 C2A 104.1(5) . .
S2 N100 S1 129.4(7) . .
F1A C1A F2A 107.0(13) . .
F1A C1A F3A 104.6(12) . .
F2A C1A F3A 105.1(11) . .
F1A C1A S1 114.7(10) . .
F2A C1A S1 112.7(10) . .
F3A C1A S1 111.8(10) . .
F4A C2A F6A 107.3(10) . .
F4A C2A F5A 103.7(10) . .
F6A C2A F5A 103.0(10) . .
F4A C2A S2 113.9(9) . .
F6A C2A S2 115.2(8) . .
F5A C2A S2 112.5(9) . .
O5 S3 O6 120.2(5) . .
O5 S3 N101 109.4(5) . .
O6 S3 N101 116.5(4) . .
O5 S3 C3A 102.6(5) . .
O6 S3 C3A 102.9(6) . .
N101 S3 C3A 102.3(5) . .
O7 S4 O8 118.2(5) . .
O7 S4 N101 117.1(4) . .
O8 S4 N101 109.5(5) . .
O7 S4 C4A 102.7(5) . .
O8 S4 C4A 104.7(6) . .
N101 S4 C4A 102.2(6) . .
S4 N101 S3 126.1(5) . .
F1B C3A F3B 106.9(10) . .
F1B C3A F2B 108.9(11) . .
F3B C3A F2B 106.1(10) . .
F1B C3A S3 111.4(9) . .
F3B C3A S3 113.2(9) . .
F2B C3A S3 110.1(8) . .
F4B C4A F5B 107.5(12) . .
F4B C4A F6B 108.2(12) . .
F5B C4A F6B 106.0(11) . .
F4B C4A S4 112.5(10) . .
F5B C4A S4 110.3(9) . .
F6B C4A S4 112.0(9) . .
O9 S5 O10 120.7(6) . .
O9 S5 N102 107.2(5) . .
O10 S5 N102 114.9(6) . .
O9 S5 C5A 99.3(6) . .
O10 S5 C5A 104.3(6) . .
N102 S5 C5A 108.6(6) . .
O12 S6 O11 123.2(7) . .
O12 S6 N102 109.0(7) . .
O11 S6 N102 116.1(6) . .
O12 S6 C6A 106.8(7) . .
O11 S6 C6A 102.3(6) . .
N102 S6 C6A 94.5(6) . .
S5 N102 S6 119.1(6) . .
F2C C5A F1C 109.8(10) . .
F2C C5A F3C 114.5(11) . .
F1C C5A F3C 104.1(10) . .
F2C C5A S5 107.9(8) . .
F1C C5A S5 111.3(8) . .
F3C C5A S5 109.3(8) . .
F5C C6A F6C 107.6(11) . .
F5C C6A F4C 113.5(11) . .
F6C C6A F4C 110.6(11) . .
F5C C6A S6 108.0(9) . .
F6C C6A S6 107.5(8) . .
F4C C6A S6 109.5(9) . .
O11' S6' O12' 118.4(19) . .
O11' S6' N202 111.2(16) . .
O12' S6' N202 112.6(17) . .
O11' S6' C6' 108.3(15) . .
O12' S6' C6' 98.5(15) . .
N202 S6' C6' 106.3(14) . .
S6' N202 S5' 136.8(17) . .
O10' S5' O9' 118(2) . .
O10' S5' N202 120.4(19) . .
O9' S5' N202 104.5(18) . .
O10' S5' C5' 109.3(17) . .
O9' S5' C5' 94.7(17) . .
N202 S5' C5' 107.0(14) . .
F6C' C6' F5C' 111(2) . .
F6C' C6' F4C' 109(2) . .
F5C' C6' F4C' 115(2) . .
F6C' C6' S6' 111(2) . .
F5C' C6' S6' 103.9(18) . .
F4C' C6' S6' 105.7(18) . .
F2C' C5' F3C' 107(2) . .
F2C' C5' F1C' 119(3) . .
F3C' C5' F1C' 106(2) . .
F2C' C5' S5' 109.2(18) . .
F3C' C5' S5' 113.4(18) . .
F1C' C5' S5' 102.4(19) . .
O13' S7 O14' 131.6(11) . .
O14 S7 O13 114.2(8) . .
O14 S7 N103 121.6(8) . .
O13 S7 N103 98.2(7) . .
O13' S7 N203 114.5(9) . .
O14' S7 N203 96.7(9) . .
O14 S7 C7A 111.4(8) . .
O13 S7 C7A 99.5(7) . .
N103 S7 C7A 109.1(7) . .
O13' S7 C7A' 113.2(10) . .
O14' S7 C7A' 100.0(9) . .
N203 S7 C7A' 93.5(8) . .
O16 S8 O15 125.0(7) . .
O16' S8 O15' 109.4(9) . .
O16' S8 N203 121.1(9) . .
O15' S8 N203 107.6(8) . .
O16 S8 N103 107.9(7) . .
O15 S8 N103 110.2(6) . .
O16 S8 C8A 106.6(7) . .
O15 S8 C8A 105.7(7) . .
N103 S8 C8A 98.0(7) . .
O16' S8 C8A' 106.3(8) . .
O15' S8 C8A' 98.8(8) . .
N203 S8 C8A' 111.4(9) . .
S7 N103 S8 117.6(7) . .
F4D C8A F6D 105.2(12) . .
F4D C8A F5D 107.9(12) . .
F6D C8A F5D 109.5(13) . .
F4D C8A S8 113.9(10) . .
F6D C8A S8 111.5(10) . .
F5D C8A S8 108.5(10) . .
F3D C7A F2D 111.0(13) . .
F3D C7A F1D 114.1(14) . .
F2D C7A F1D 105.4(13) . .
F3D C7A S7 108.9(10) . .
F2D C7A S7 109.8(10) . .
F1D C7A S7 107.5(10) . .
S8 N203 S7 116.8(8) . .
F5D' C8A' F6D' 113.0(15) . .
F5D' C8A' F4D' 108.2(15) . .
F6D' C8A' F4D' 106.2(14) . .
F5D' C8A' S8 109.0(11) . .
F6D' C8A' S8 109.6(11) . .
F4D' C8A' S8 110.8(11) . .
F3D' C7A' F2D' 109.3(16) . .
F3D' C7A' F1D' 107.3(15) . .
F2D' C7A' F1D' 105.4(14) . .
F3D' C7A' S7 105.4(12) . .
F2D' C7A' S7 112.2(12) . .
F1D' C7A' S7 117.1(12) . .
O18 S9 O17 121.1(12) . .
O18 S9 N104 120.5(11) . .
O17 S9 N104 108.5(11) . .
O18 S9 C9A 102.7(11) . .
O17 S9 C9A 96.4(10) . .
N104 S9 C9A 102.1(8) . .
S9 N104 S10 120.0(9) . .
O19 S10 O20 117.2(10) . .
O19 S10 N104 117.5(9) . .
O20 S10 N104 106.4(9) . .
O19 S10 C10A 105.4(9) . .
O20 S10 C10A 104.8(10) . .
N104 S10 C10A 103.9(9) . .
F3E C9A F2E 103.3(15) . .
F3E C9A F1E 102.0(14) . .
F2E C9A F1E 103.1(15) . .
F3E C9A S9 120.9(13) . .
F2E C9A S9 100.4(12) . .
F1E C9A S9 123.9(14) . .
F6E C10A F5E 106.0(16) . .
F6E C10A F4E 110.5(15) . .
F5E C10A F4E 113.0(16) . .
F6E C10A S10 112.8(12) . .
F5E C10A S10 108.3(13) . .
F4E C10A S10 106.3(12) . .
O17' S9' O18' 125.7(12) . .
O17' S9' N204 110.0(11) . .
O18' S9' N204 110.7(12) . .
O17' S9' C9' 100.7(11) . .
O18' S9' C9' 110.3(11) . .
N204 S9' C9' 94.3(9) . .
O17' S9' F3E' 65.4(9) . .
O18' S9' F3E' 122.1(11) . .
N204 S9' F3E' 116.1(8) . .
C9' S9' F3E' 37.1(6) . .
O20' S10' O19' 118.8(12) . .
O20' S10' N204 113.4(10) . .
O19' S10' N204 108.5(10) . .
O20' S10' C10' 107.2(10) . .
O19' S10' C10' 101.8(10) . .
N204 S10' C10' 105.8(10) . .
S10' N204 S9' 117.6(9) . .
F5E' C10' F6E' 102.3(15) . .
F5E' C10' F4E' 104.9(16) . .
F6E' C10' F4E' 109.4(16) . .
F5E' C10' S10' 114.6(13) . .
F6E' C10' S10' 112.4(12) . .
F4E' C10' S10' 112.5(13) . .
F3E' C9' F2E' 119.5(19) . .
F3E' C9' F1E' 118.2(19) . .
F2E' C9' F1E' 117.7(18) . .
F3E' C9' S9' 84.4(11) . .
F2E' C9' S9' 102.5(12) . .
F1E' C9' S9' 104.2(13) . .
C9' F3E' S9' 58.5(8) . .
O24 S12 O23 124.5(11) . .
O24 S12 N105 112.2(11) . .
O23 S12 N105 107.7(10) . .
O24 S12 C12A 108.9(11) . .
O23 S12 C12A 100.1(8) . .
N105 S12 C12A 100.0(10) . .
F5F C12A F6F 112.7(16) . .
F5F C12A F4F 102.4(16) . .
F6F C12A F4F 106.4(14) . .
F5F C12A S12 111.1(13) . .
F6F C12A S12 110.3(11) . .
F4F C12A S12 113.7(12) . .
O21 S11 O22 122.9(16) . .
O21 S11 N105 115.4(12) . .
O22 S11 N105 107.9(14) . .
O21 S11 C11A 105.2(12) . .
O22 S11 C11A 99.1(14) . .
N105 S11 C11A 103.0(10) . .
S11 N105 S12 116.3(10) . .
F1F C11A F2F 103(2) . .
F1F C11A F3F 117(2) . .
F2F C11A F3F 110(2) . .
F1F C11A S11 110.4(17) . .
F2F C11A S11 108.3(17) . .
F3F C11A S11 107.2(16) . .
O22' S11' O21' 122.8(17) . .
O22' S11' N205 104.1(13) . .
O21' S11' N205 106.5(15) . .
O22' S11' C11' 111.4(15) . .
O21' S11' C11' 106.5(15) . .
N205 S11' C11' 103.9(13) . .
O23' S12' O24' 117.2(12) . .
O23' S12' N205 111.9(13) . .
O24' S12' N205 119.7(12) . .
O23' S12' C12' 106.3(11) . .
O24' S12' C12' 103.2(11) . .
N205 S12' C12' 94.2(11) . .
S11' N205 S12' 121.7(14) . .
F5F' C12' F4F' 111(2) . .
F5F' C12' F6F' 113(2) . .
F4F' C12' F6F' 108.1(18) . .
F5F' C12' S12' 107.5(16) . .
F4F' C12' S12' 106.2(15) . .
F6F' C12' S12' 110.4(13) . .
F3F' C11' F1F' 98(2) . .
F3F' C11' F2F' 109(2) . .
F1F' C11' F2F' 115(2) . .
F3F' C11' S11' 118(2) . .
F1F' C11' S11' 111.8(19) . .
F2F' C11' S11' 105.1(16) . .
O26 S13 O25 114.2(13) . .
O26 S13 N106 116.2(10) . .
O25 S13 N106 102.2(12) . .
O26 S13 C13A 112.3(12) . .
O25 S13 C13A 107.9(13) . .
N106 S13 C13A 102.9(11) . .
O28 S14 O27 116.5(13) . .
O28 S14 N106 117.9(10) . .
O27 S14 N106 106.6(12) . .
O28 S14 C14A 105.1(11) . .
O27 S14 C14A 101.1(13) . .
N106 S14 C14A 107.9(11) . .
S14 N106 S13 118.9(10) . .
F6G C14A F4G 106(2) . .
F6G C14A F5G 109(2) . .
F4G C14A F5G 117(2) . .
F6G C14A S14 109.6(18) . .
F4G C14A S14 110.0(16) . .
F5G C14A S14 105.9(15) . .
F3G C13A F1G 109(2) . .
F3G C13A F2G 120(2) . .
F1G C13A F2G 114(2) . .
F3G C13A S13 104.8(19) . .
F1G C13A S13 103.9(17) . .
F2G C13A S13 104.0(17) . .
O26' S13' O25' 119.5(12) . .
O26' S13' N206 116.0(12) . .
O25' S13' N206 106.5(11) . .
O26' S13' C13' 101.5(11) . .
O25' S13' C13' 99.8(11) . .
N206 S13' C13' 112.2(12) . .
F1G' C13' F2G' 123(2) . .
F1G' C13' F3G' 104(2) . .
F2G' C13' F3G' 107(2) . .
F1G' C13' S13' 106.5(15) . .
F2G' C13' S13' 106.6(16) . .
F3G' C13' S13' 110.2(17) . .
O27' S14' O28' 135(2) . .
O27' S14' N206 102.0(19) . .
O28' S14' N206 107.5(18) . .
O27' S14' C14' 95.7(18) . .
O28' S14' C14' 108.1(17) . .
N206 S14' C14' 104.5(14) . .
S13' N206 S14' 126.7(14) . .
F4G' C14' F5G' 98(2) . .
F4G' C14' F6G' 114(3) . .
F5G' C14' F6G' 120(3) . .
F4G' C14' S14' 119(2) . .
F5G' C14' S14' 103(2) . .
F6G' C14' S14' 103(2) . .
F1 B1 F3 113.9(13) . .
F1 B1 F2 111.9(12) . .
F3 B1 F2 105.5(12) . .
F1 B1 F4 106.4(12) . .
F3 B1 F4 109.6(13) . .
F2 B1 F4 109.4(12) . .
F2' B1' F1' 113.8(13) . .
F2' B1' F3' 112.1(12) . .
F1' B1' F3' 107.2(12) . .
F2' B1' F4' 108.7(12) . .
F1' B1' F4' 105.2(12) . .
F3' B1' F4' 109.5(12) . .
C302 C301 C306 120.0 . .
C302 C301 H301 120.0 . .
C306 C301 H301 120.0 . .
C301 C302 C303 120.0 . .
C301 C302 H302 120.0 . .
C303 C302 H302 120.0 . .
C304 C303 C302 120.0 . .
C304 C303 H303 120.0 . .
C302 C303 H303 120.0 . .
C303 C304 C305 120.0 . .
C303 C304 H304 120.0 . .
C305 C304 H304 120.0 . .
C306 C305 C304 120.0 . .
C306 C305 H305 120.0 . .
C304 C305 H305 120.0 . .
C305 C306 C301 120.0 . .
C305 C306 H306 120.0 . .
C301 C306 H306 120.0 . .
C308 C307 C312 120.0 . .
C308 C307 H307 120.0 . .
C312 C307 H307 120.0 . .
C307 C308 C309 120.0 . .
C307 C308 H308 120.0 . .
C309 C308 H308 120.0 . .
C310 C309 C308 120.0 . .
C310 C309 H309 120.0 . .
C308 C309 H309 120.0 . .
C309 C310 C311 120.0 . .
C309 C310 H310 120.0 . .
C311 C310 H310 120.0 . .
C312 C311 C310 120.0 . .
C312 C311 H311 120.0 . .
C310 C311 H311 120.0 . .
C311 C312 C307 120.0 . .
C311 C312 H312 120.0 . .
C307 C312 H312 120.0 . .
C314 C313 C318 120.0 . .
C314 C313 H313 120.0 . .
C318 C313 H313 120.0 . .
C315 C314 C313 120.0 . .
C315 C314 H314 120.0 . .
C313 C314 H314 120.0 . .
C316 C315 C314 120.0 . .
C316 C315 H315 120.0 . .
C314 C315 H315 120.0 . .
C315 C316 C317 120.0 . .
C315 C316 H316 120.0 . .
C317 C316 H316 120.0 . .
C318 C317 C316 120.0 . .
C318 C317 H317 120.0 . .
C316 C317 H317 120.0 . .
C317 C318 C313 120.0 . .
C317 C318 H318 120.0 . .
C313 C318 H318 120.0 . .
C414 C413 C418 120.0 . .
C414 C413 H413 120.0 . .
C418 C413 H413 120.0 . .
C415 C414 C413 120.0 . .
C415 C414 H414 120.0 . .
C413 C414 H414 120.0 . .
C414 C415 C416 120.0 . .
C414 C415 H415 120.0 . .
C416 C415 H415 120.0 . .
C417 C416 C415 120.0 . .
C417 C416 H416 120.0 . .
C415 C416 H416 120.0 . .
C416 C417 C418 120.0 . .
C416 C417 H417 120.0 . .
C418 C417 H417 120.0 . .
C417 C418 C413 120.0 . .
C417 C418 H418 120.0 . .
C413 C418 H418 120.0 . .
C320 C319 C324 120.0 . .
C320 C319 H319 120.0 . .
C324 C319 H319 120.0 . .
C321 C320 C319 120.0 . .
C321 C320 H320 120.0 . .
C319 C320 H320 120.0 . .
C320 C321 C322 120.0 . .
C320 C321 H321 120.0 . .
C322 C321 H321 120.0 . .
C323 C322 C321 120.0 . .
C323 C322 H322 120.0 . .
C321 C322 H322 120.0 . .
C322 C323 C324 120.0 . .
C322 C323 H323 120.0 . .
C324 C323 H323 120.0 . .
C323 C324 C319 120.0 . .
C323 C324 H324 120.0 . .
C319 C324 H324 120.0 . .
C420 C419 C424 120.0 . .
C420 C419 H419 120.0 . .
C424 C419 H419 120.0 . .
C421 C420 C419 120.0 . .
C421 C420 H420 120.0 . .
C419 C420 H420 120.0 . .
C422 C421 C420 120.0 . .
C422 C421 H421 120.0 . .
C420 C421 H421 120.0 . .
C421 C422 C423 120.0 . .
C421 C422 H422 120.0 . .
C423 C422 H422 120.0 . .
C424 C423 C422 120.0 . .
C424 C423 H423 120.0 . .
C422 C423 H423 120.0 . .
C423 C424 C419 120.0 . .
C423 C424 H424 120.0 . .
C419 C424 H424 120.0 . .
C326 C325 C330 120.0 . .
C326 C325 H325 120.0 . .
C330 C325 H325 120.0 . .
C325 C326 C327 120.0 . .
C325 C326 H326 120.0 . .
C327 C326 H326 120.0 . .
C328 C327 C326 120.0 . .
C328 C327 H327 120.0 . .
C326 C327 H327 120.0 . .
C329 C328 C327 120.0 . .
C329 C328 H328 120.0 . .
C327 C328 H328 120.0 . .
C328 C329 C330 120.0 . .
C328 C329 H329 120.0 . .
C330 C329 H329 120.0 . .
C329 C330 C325 120.0 . .
C329 C330 H330 120.0 . .
C325 C330 H330 120.0 . .
C332 C331 C336 120.0 . .
C332 C331 H331 120.0 . .
C336 C331 H331 120.0 . .
C331 C332 C333 120.0 . .
C331 C332 H332 120.0 . .
C333 C332 H332 120.0 . .
C334 C333 C332 120.0 . .
C334 C333 H333 120.0 . .
C332 C333 H333 120.0 . .
C333 C334 C335 120.0 . .
C333 C334 H334 120.0 . .
C335 C334 H334 120.0 . .
C336 C335 C334 120.0 . .
C336 C335 H335 120.0 . .
C334 C335 H335 120.0 . .
C335 C336 C331 120.0 . .
C335 C336 H336 120.0 . .
C331 C336 H336 120.0 . .
C432 C431 C436 120.0 . .
C432 C431 H431 120.0 . .
C436 C431 H431 120.0 . .
C433 C432 C431 120.0 . .
C433 C432 H432 120.0 . .
C431 C432 H432 120.0 . .
C432 C433 C434 120.0 . .
C432 C433 H433 120.0 . .
C434 C433 H433 120.0 . .
C435 C434 C433 120.0 . .
C435 C434 H434 120.0 . .
C433 C434 H434 120.0 . .
C434 C435 C436 120.0 . .
C434 C435 H435 120.0 . .
C436 C435 H435 120.0 . .
C435 C436 C431 120.0 . .
C435 C436 H436 120.0 . .
C431 C436 H436 120.0 . .
C338 C337 C342 120.0 . .
C338 C337 H337 120.0 . .
C342 C337 H337 120.0 . .
C339 C338 C337 120.0 . .
C339 C338 H338 120.0 . .
C337 C338 H338 120.0 . .
C338 C339 C340 120.0 . .
C338 C339 H339 120.0 . .
C340 C339 H339 120.0 . .
C341 C340 C339 120.0 . .
C341 C340 H340 120.0 . .
C339 C340 H340 120.0 . .
C340 C341 C342 120.0 . .
C340 C341 H341 120.0 . .
C342 C341 H341 120.0 . .
C341 C342 C337 120.0 . .
C341 C342 H342 120.0 . .
C337 C342 H342 120.0 . .
C344 C343 C345 120.7(11) . 3_565
C344 C343 H343 119.6 . .
C345 C343 H343 119.6 3_565 .
C343 C345 C344 118.6(11) 3_565 .
C343 C345 H345 120.7 3_565 .
C344 C345 H345 120.7 . .
C343 C344 C345 120.7(11) . .
C343 C344 H344 119.7 . .
C345 C344 H344 119.7 . .
N1S C1S C2S 178.3(15) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 178.2(16) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
N3S C5S C6S 177.9(19) . .
N4S C7S C8S 164(3) . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.120(7) .
Co1 N1 2.131(7) .
Co1 N21 2.131(7) .
Co1 N6 2.149(7) .
Co1 N2 2.169(7) .
Co1 N22 2.184(7) .
Co2 N4 2.113(7) .
Co2 N20 2.138(6) .
Co2 N8 2.138(7) .
Co2 N19 2.171(6) .
Co2 N3 2.201(6) .
Co2 N7 2.208(6) .
Co3 N13 2.118(6) .
Co3 N9 2.123(6) .
Co3 N17 2.132(6) .
Co3 N10 2.138(6) .
Co3 N18 2.146(7) .
Co3 N14 2.152(7) .
Co4 N12 2.128(8) .
Co4 N16 2.132(7) .
Co4 N24 2.138(7) .
Co4 N15 2.170(6) .
Co4 N23 2.184(7) .
Co4 N11 2.201(7) .
N1 C1 1.327(11) .
N1 C5 1.351(11) .
N2 C6 1.264(10) .
N2 C7 1.433(11) .
N3 C35 1.284(9) .
N3 C31 1.407(10) .
N4 C40 1.333(10) .
N4 C36 1.360(10) .
N5 C45 1.344(10) .
N5 C41 1.346(10) .
N6 C46 1.273(10) .
N6 C47 1.437(10) .
N7 C75 1.273(10) .
N7 C73 1.444(10) .
N8 C80 1.330(10) .
N8 C76 1.338(10) .
N9 C85 1.338(10) .
N9 C81 1.339(10) .
N10 C86 1.268(10) .
N10 C87 1.436(10) .
N11 C115 1.263(12) .
N11 C111 1.441(11) .
N12 C120 1.328(12) .
N12 C116 1.340(13) .
N13 C121 1.337(10) .
N13 C125 1.371(10) .
N14 C126 1.262(10) .
N14 C127 1.457(10) .
N15 C155 1.284(10) .
N15 C153 1.409(10) .
N16 C160 1.324(10) .
N16 C156 1.337(10) .
N17 C200 1.341(10) .
N17 C196 1.360(10) .
N18 C195 1.291(10) .
N18 C193 1.432(10) .
N19 C166 1.294(10) .
N19 C167 1.450(11) .
N20 C161 1.310(10) .
N20 C165 1.364(10) .
N21 C201 1.331(10) .
N21 C205 1.349(11) .
N22 C206 1.284(10) .
N22 C207 1.436(10) .
N23 C235 1.281(11) .
N23 C233 1.421(11) .
N24 C240 1.319(11) .
N24 C236 1.360(10) .
C1 C2 1.389(13) .
C1 H1 0.9500 .
C2 C3 1.366(15) .
C2 H2 0.9500 .
C3 C4 1.370(15) .
C3 H3 0.9500 .
C4 C5 1.426(13) .
C4 H4 0.9500 .
C5 C6 1.457(13) .
C6 H6 0.9500 .
C7 C8 1.379(12) .
C7 C12 1.382(11) .
C8 C9 1.387(13) .
C8 H8 0.9500 .
C9 C10 1.366(12) .
C9 H9 0.9500 .
C10 C11 1.365(12) .
C10 H10 0.9500 .
C11 C12 1.383(11) .
C11 C13 1.509(11) .
C12 H12 0.9500 .
C13 C14 1.371(12) .
C13 C18 1.405(11) .
C14 C15 1.367(11) .
C14 H14 0.9500 .
C15 C16 1.410(11) .
C15 H15 0.9500 .
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C16 C27 1.432(11) .
C17 C18 1.419(11) .
C17 C22 1.427(11) .
C18 C19 1.423(12) .
C19 C20 1.332(11) .
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C20 C21 1.441(11) .
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C21 C26 1.385(11) .
C21 C22 1.424(11) .
C22 C23 1.416(10) .
C23 C24 1.412(11) .
C23 C28 1.423(11) .
C24 C25 1.380(11) .
C24 C29 1.506(11) .
C25 C26 1.385(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.356(11) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.389(11) .
C29 C30 1.395(11) .
C30 C31 1.397(10) .
C30 H30 0.9500 .
C31 C32 1.401(11) .
C32 C33 1.376(11) .
C32 H32 0.9500 .
C33 C34 1.379(11) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.441(11) .
C35 H35 0.9500 .
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C37 C38 1.395(12) .
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C38 C39 1.390(12) .
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C39 C40 1.370(12) .
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C40 H40 0.9500 .
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C42 H42 0.9500 .
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C44 C45 1.395(12) .
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C45 C46 1.466(12) .
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C47 C52 1.372(11) .
C47 C48 1.401(12) .
C48 C49 1.355(12) .
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C49 C50 1.412(12) .
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C51 C52 1.406(11) .
C51 C53 1.490(11) .
C52 H52 0.9500 .
C53 C54 1.396(11) .
C53 C58 1.434(11) .
C54 C55 1.389(11) .
C54 H54 0.9500 .
C55 C56 1.393(12) .
C55 H55 0.9500 .
C56 C57 1.426(11) .
C56 C68 1.432(11) .
C57 C62 1.408(11) .
C57 C58 1.442(10) .
C58 C59 1.408(11) .
C59 C60 1.330(11) .
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C60 C61 1.449(10) .
C60 H60 0.9500 .
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C61 C62 1.419(10) .
C62 C63 1.436(10) .
C63 C64 1.400(11) .
C63 C67 1.435(11) .
C64 C65 1.389(11) .
C64 C69 1.505(11) .
C65 C66 1.369(11) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.331(11) .
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C68 H68 0.9500 .
C69 C74 1.378(11) .
C69 C70 1.391(11) .
C70 C71 1.370(11) .
C70 H70 0.9500 .
C71 C72 1.396(11) .
C71 H71 0.9500 .
C72 C73 1.380(11) .
C72 H72 0.9500 .
C73 C74 1.391(11) .
C74 H74 0.9500 .
C75 C76 1.445(11) .
C75 H75 0.9500 .
C76 C77 1.389(12) .
C77 C78 1.386(13) .
C77 H77 0.9500 .
C78 C79 1.353(13) .
C78 H78 0.9500 .
C79 C80 1.392(12) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.396(12) .
C81 H81 0.9500 .
C82 C83 1.339(13) .
C82 H82 0.9500 .
C83 C84 1.397(13) .
C83 H83 0.9500 .
C84 C85 1.381(12) .
C84 H84 0.9500 .
C85 C86 1.472(11) .
C86 H86 0.9500 .
C87 C92 1.394(11) .
C87 C88 1.398(11) .
C88 C89 1.356(12) .
C88 H88 0.9500 .
C89 C90 1.399(11) .
C89 H89 0.9500 .
C90 C91 1.386(11) .
C90 H90 0.9500 .
C91 C92 1.396(11) .
C91 C93 1.505(11) .
C92 H92 0.9500 .
C93 C94 1.382(11) .
C93 C98 1.423(11) .
C94 C95 1.383(11) .
C94 H94 0.9500 .
C95 C96 1.385(11) .
C95 H95 0.9500 .
C96 C107 1.416(12) .
C96 C97 1.428(11) .
C97 C98 1.419(11) .
C97 C102 1.428(11) .
C98 C99 1.435(11) .
C99 C100 1.328(11) .
C99 H99 0.9500 .
C100 C101 1.440(11) .
C100 H100 0.9500 .
C101 C106 1.400(11) .
C101 C102 1.419(11) .
C102 C103 1.427(11) .
C103 C104 1.397(11) .
C103 C108 1.440(12) .
C104 C105 1.403(11) .
C104 C109 1.508(11) .
C105 C106 1.363(11) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.367(12) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C114 1.381(12) .
C109 C110 1.397(12) .
C110 C111 1.400(12) .
C110 H110 0.9500 .
C111 C112 1.356(12) .
C112 C113 1.401(12) .
C112 H112 0.9500 .
C113 C114 1.382(12) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 C116 1.440(15) .
C115 H115 0.9500 .
C116 C117 1.362(16) .
C117 C118 1.353(19) .
C117 H117 0.9500 .
C118 C119 1.37(2) .
C118 H118 0.9500 .
C119 C120 1.396(17) .
C119 H119 0.9500 .
C120 H120 0.9500 .
C121 C122 1.378(12) .
C121 H121 0.9500 .
C122 C123 1.399(13) .
C122 H122 0.9500 .
C123 C124 1.364(13) .
C123 H123 0.9500 .
C124 C125 1.372(12) .
C124 H124 0.9500 .
C125 C126 1.445(12) .
C126 H126 0.9500 .
C127 C128 1.372(12) .
C127 C132 1.382(11) .
C128 C129 1.392(12) .
C128 H128 0.9500 .
C129 C130 1.369(12) .
C129 H129 0.9500 .
C130 C131 1.389(12) .
C130 H130 0.9500 .
C131 C132 1.371(11) .
C131 C133 1.525(12) .
C132 H132 0.9500 .
C133 C134 1.350(12) .
C133 C138 1.395(12) .
C134 C135 1.373(12) .
C134 H134 0.9500 .
C135 C136 1.402(12) .
C135 H135 0.9500 .
C136 C137 1.429(12) .
C136 C139 1.442(11) .
C137 C142 1.402(11) .
C137 C138 1.417(11) .
C138 C147 1.445(12) .
C139 C140 1.340(11) .
C139 H139 0.9500 .
C140 C141 1.422(12) .
C140 H140 0.9500 .
C141 C146 1.409(11) .
C141 C142 1.444(11) .
C142 C143 1.418(12) .
C143 C144 1.375(12) .
C143 C148 1.440(12) .
C144 C145 1.390(12) .
C144 H144 0.9500 .
C145 C146 1.372(12) .
C145 H145 0.9500 .
C146 C149 1.503(11) .
C147 C148 1.344(12) .
C147 H147 0.9500 .
C148 H148 0.9500 .
C149 C150 1.388(11) .
C149 C154 1.390(11) .
C150 C151 1.370(11) .
C150 H150 0.9500 .
C151 C152 1.368(12) .
C151 H151 0.9500 .
C152 C153 1.405(11) .
C152 H152 0.9500 .
C153 C154 1.388(11) .
C154 H154 0.9500 .
C155 C156 1.448(11) .
C155 H155 0.9500 .
C156 C157 1.388(12) .
C157 C158 1.355(12) .
C157 H157 0.9500 .
C158 C159 1.384(13) .
C158 H158 0.9500 .
C159 C160 1.374(12) .
C159 H159 0.9500 .
C160 H160 0.9500 .
C161 C162 1.391(12) .
C161 H161 0.9500 .
C162 C163 1.360(12) .
C162 H162 0.9500 .
C163 C164 1.393(13) .
C163 H163 0.9500 .
C164 C165 1.365(12) .
C164 H164 0.9500 .
C165 C166 1.457(12) .
C166 H166 0.9500 .
C167 C172 1.352(11) .
C167 C168 1.408(11) .
C168 C169 1.387(12) .
C168 H168 0.9500 .
C169 C170 1.361(12) .
C169 H169 0.9500 .
C170 C171 1.407(11) .
C170 H170 0.9500 .
C171 C172 1.399(11) .
C171 C173 1.498(11) .
C172 H172 0.9500 .
C173 C174 1.399(12) .
C173 C178 1.402(11) .
C174 C175 1.381(12) .
C174 H174 0.9500 .
C175 C176 1.380(12) .
C175 H175 0.9500 .
C176 C177 1.405(12) .
C176 C188 1.428(12) .
C177 C182 1.429(11) .
C177 C178 1.447(11) .
C178 C179 1.427(11) .
C179 C180 1.353(11) .
C179 H179 0.9500 .
C180 C181 1.425(11) .
C180 H180 0.9500 .
C181 C186 1.400(11) .
C181 C182 1.415(11) .
C182 C183 1.418(11) .
C183 C184 1.395(12) .
C183 C187 1.457(12) .
C184 C185 1.363(12) .
C184 C189 1.522(12) .
C185 C186 1.399(11) .
C185 H185 0.9500 .
C186 H186 0.9500 .
C187 C188 1.339(12) .
C187 H187 0.9500 .
C188 H188 0.9500 .
C189 C194 1.369(11) .
C189 C190 1.410(12) .
C190 C191 1.388(12) .
C190 H190 0.9500 .
C191 C192 1.395(12) .
C191 H191 0.9500 .
C192 C193 1.378(12) .
C192 H192 0.9500 .
C193 C194 1.380(11) .
C194 H194 0.9500 .
C195 C196 1.455(12) .
C195 H195 0.9500 .
C196 C197 1.369(12) .
C197 C198 1.384(13) .
C197 H197 0.9500 .
C198 C199 1.362(13) .
C198 H198 0.9500 .
C199 C200 1.368(12) .
C199 H199 0.9500 .
C200 H200 0.9500 .
C201 C202 1.382(13) .
C201 H201 0.9500 .
C202 C203 1.367(14) .
C202 H202 0.9500 .
C203 C204 1.403(14) .
C203 H203 0.9500 .
C204 C205 1.374(12) .
C204 H204 0.9500 .
C205 C206 1.450(12) .
C206 H206 0.9500 .
C207 C208 1.382(12) .
C207 C212 1.386(11) .
C208 C209 1.374(13) .
C208 H208 0.9500 .
C209 C210 1.370(13) .
C209 H209 0.9500 .
C210 C211 1.382(12) .
C210 H210 0.9500 .
C211 C212 1.396(11) .
C211 C213 1.501(12) .
C212 H212 0.9500 .
C213 C214 1.378(12) .
C213 C218 1.401(12) .
C214 C215 1.393(12) .
C214 H214 0.9500 .
C215 C216 1.375(12) .
C215 H215 0.9500 .
C216 C217 1.418(11) .
C216 C228 1.421(11) .
C217 C218 1.422(11) .
C217 C222 1.439(12) .
C218 C219 1.435(12) .
C219 C220 1.319(12) .
C219 H219 0.9500 .
C220 C221 1.448(13) .
C220 H220 0.9500 .
C221 C222 1.391(11) .
C221 C226 1.418(13) .
C222 C223 1.419(12) .
C223 C227 1.429(12) .
C223 C224 1.431(12) .
C224 C225 1.389(12) .
C224 C229 1.478(12) .
C225 C226 1.345(13) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C227 C228 1.348(12) .
C227 H227 0.9500 .
C228 H228 0.9500 .
C229 C234 1.402(12) .
C229 C230 1.413(12) .
C230 C231 1.378(13) .
C230 H230 0.9500 .
C231 C232 1.360(13) .
C231 H231 0.9500 .
C232 C233 1.420(12) .
C232 H232 0.9500 .
C233 C234 1.358(12) .
C234 H234 0.9500 .
C235 C236 1.444(12) .
C235 H235 0.9500 .
C236 C237 1.398(12) .
C237 C238 1.389(13) .
C237 H237 0.9500 .
C238 C239 1.378(13) .
C238 H238 0.9500 .
C239 C240 1.393(13) .
C239 H239 0.9500 .
C240 H240 0.9500 .
S1 O2 1.396(8) .
S1 O1 1.427(7) .
S1 N100 1.583(9) .
S1 C1A 1.748(14) .
S2 O3 1.376(11) .
S2 O4 1.445(10) .
S2 N100 1.525(10) .
S2 C2A 1.755(13) .
C1A F1A 1.289(15) .
C1A F2A 1.297(13) .
C1A F3A 1.335(14) .
C2A F4A 1.302(13) .
C2A F6A 1.327(13) .
C2A F5A 1.343(13) .
S3 O5 1.390(8) .
S3 O6 1.416(8) .
S3 N101 1.572(9) .
S3 C3A 1.821(13) .
S4 O7 1.411(7) .
S4 O8 1.414(7) .
S4 N101 1.556(8) .
S4 C4A 1.795(13) .
C3A F1B 1.292(13) .
C3A F3B 1.295(13) .
C3A F2B 1.323(12) .
C4A F4B 1.270(14) .
C4A F5B 1.326(14) .
C4A F6B 1.342(14) .
S5 O9 1.446(8) .
S5 O10 1.455(9) .
S5 N102 1.564(9) .
S5 C5A 1.801(8) .
S6 O12 1.419(9) .
S6 O11 1.433(8) .
S6 N102 1.644(9) .
S6 C6A 1.823(9) .
C5A F2C 1.331(12) .
C5A F1C 1.333(12) .
C5A F3C 1.348(12) .
C6A F5C 1.312(13) .
C6A F6C 1.325(13) .
C6A F4C 1.330(13) .
S6' O11' 1.417(12) .
S6' O12' 1.448(12) .
S6' N202 1.609(12) .
S6' C6' 1.837(10) .
N202 S5' 1.616(12) .
O9' S5' 1.454(13) .
O10' S5' 1.426(13) .
S5' C5' 1.837(10) .
F5C' C6' 1.316(19) .
F2C' C5' 1.299(19) .
F3C' C5' 1.310(19) .
F4C' C6' 1.342(19) .
C6' F6C' 1.293(19) .
C5' F1C' 1.322(19) .
S7 O13' 1.346(11) .
S7 O14 1.392(9) .
S7 O14' 1.444(10) .
S7 O13 1.527(10) .
S7 N103 1.595(9) .
S7 N203 1.683(11) .
S7 C7A 1.806(9) .
S7 C7A' 1.828(9) .
S8 O16 1.383(9) .
S8 O15 1.413(9) .
S8 O16' 1.417(10) .
S8 O15' 1.476(10) .
S8 N203 1.578(10) .
S8 N103 1.655(9) .
S8 C8A 1.822(9) .
S8 C8A' 1.823(9) .
C8A F4D 1.305(15) .
C8A F6D 1.323(15) .
C8A F5D 1.324(15) .
C7A F3D 1.267(15) .
C7A F2D 1.333(15) .
C7A F1D 1.340(15) .
C8A' F5D' 1.303(16) .
C8A' F6D' 1.333(16) .
C8A' F4D' 1.353(17) .
F2D' C7A' 1.331(16) .
C7A' F3D' 1.328(17) .
C7A' F1D' 1.335(16) .
S9 O18 1.419(11) .
S9 O17 1.493(11) .
S9 N104 1.578(11) .
S9 C9A 1.834(9) .
N104 S10 1.585(10) .
S10 O19 1.406(10) .
S10 O20 1.424(11) .
S10 C10A 1.829(9) .
C9A F3E 1.322(16) .
C9A F2E 1.350(17) .
C9A F1E 1.377(16) .
C10A F6E 1.303(15) .
C10A F5E 1.324(16) .
C10A F4E 1.331(15) .
S9' O17' 1.425(11) .
S9' O18' 1.448(11) .
S9' N204 1.651(11) .
S9' C9' 1.833(10) .
S9' F3E' 2.141(19) .
S10' O20' 1.409(11) .
S10' O19' 1.434(11) .
S10' N204 1.631(11) .
S10' C10' 1.829(9) .
C10' F5E' 1.308(16) .
C10' F6E' 1.314(16) .
C10' F4E' 1.354(16) .
C9' F3E' 1.299(17) .
C9' F2E' 1.335(17) .
C9' F1E' 1.345(17) .
S12 O24 1.397(11) .
S12 O23 1.430(10) .
S12 N105 1.636(12) .
S12 C12A 1.834(9) .
C12A F5F 1.286(16) .
C12A F6F 1.293(15) .
C12A F4F 1.305(15) .
S11 O21 1.429(11) .
S11 O22 1.445(12) .
S11 N105 1.621(11) .
S11 C11A 1.837(10) .
C11A F1F 1.294(18) .
C11A F2F 1.314(18) .
C11A F3F 1.335(18) .
S11' O22' 1.428(12) .
S11' O21' 1.443(12) .
S11' N205 1.634(12) .
S11' C11' 1.817(10) .
S12' O23' 1.402(11) .
S12' O24' 1.430(11) .
S12' N205 1.642(12) .
S12' C12' 1.842(10) .
F4F' C12' 1.318(17) .
C12' F5F' 1.288(17) .
C12' F6F' 1.359(17) .
C11' F3F' 1.279(18) .
C11' F1F' 1.303(18) .
C11' F2F' 1.308(18) .
S13 O26 1.417(11) .
S13 O25 1.434(12) .
S13 N106 1.630(11) .
S13 C13A 1.833(10) .
S14 O28 1.405(11) .
S14 O27 1.436(12) .
S14 N106 1.607(11) .
S14 C14A 1.829(10) .
C14A F6G 1.293(18) .
C14A F4G 1.300(18) .
C14A F5G 1.323(18) .
C13A F3G 1.309(18) .
C13A F1G 1.325(18) .
C13A F2G 1.324(18) .
S13' O26' 1.430(11) .
S13' O25' 1.431(11) .
S13' N206 1.635(12) .
S13' C13' 1.832(10) .
O27' S14' 1.437(13) .
O28' S14' 1.453(12) .
C13' F1G' 1.257(17) .
C13' F2G' 1.307(17) .
C13' F3G' 1.337(18) .
S14' N206 1.662(12) .
S14' C14' 1.830(10) .
C14' F4G' 1.251(18) .
C14' F5G' 1.306(19) .
C14' F6G' 1.315(19) .
B1 F1 1.323(11) .
B1 F3 1.337(11) .
B1 F2 1.341(11) .
B1 F4 1.342(11) .
B1' F2' 1.329(11) .
B1' F1' 1.336(11) .
B1' F3' 1.347(11) .
B1' F4' 1.349(11) .
C301 C302 1.3900 .
C301 C306 1.3900 .
C301 H301 0.9500 .
C302 C303 1.3900 .
C302 H302 0.9500 .
C303 C304 1.3900 .
C303 H303 0.9500 .
C304 C305 1.3900 .
C304 H304 0.9500 .
C305 C306 1.3900 .
C305 H305 0.9500 .
C306 H306 0.9500 .
C307 C308 1.3900 .
C307 C312 1.3900 .
C307 H307 0.9500 .
C308 C309 1.3900 .
C308 H308 0.9500 .
C309 C310 1.3900 .
C309 H309 0.9500 .
C310 C311 1.3900 .
C310 H310 0.9500 .
C311 C312 1.3900 .
C311 H311 0.9500 .
C312 H312 0.9500 .
C313 C314 1.3900 .
C313 C318 1.3900 .
C313 H313 0.9500 .
C314 C315 1.3900 .
C314 H314 0.9500 .
C315 C316 1.3900 .
C315 H315 0.9500 .
C316 C317 1.3900 .
C316 H316 0.9500 .
C317 C318 1.3900 .
C317 H317 0.9500 .
C318 H318 0.9500 .
C413 C414 1.3900 .
C413 C418 1.3900 .
C413 H413 0.9500 .
C414 C415 1.3900 .
C414 H414 0.9500 .
C415 C416 1.3900 .
C415 H415 0.9500 .
C416 C417 1.3900 .
C416 H416 0.9500 .
C417 C418 1.3900 .
C417 H417 0.9500 .
C418 H418 0.9500 .
C319 C320 1.3900 .
C319 C324 1.3900 .
C319 H319 0.9500 .
C320 C321 1.3900 .
C320 H320 0.9500 .
C321 C322 1.3900 .
C321 H321 0.9500 .
C322 C323 1.3900 .
C322 H322 0.9500 .
C323 C324 1.3900 .
C323 H323 0.9500 .
C324 H324 0.9500 .
C419 C420 1.3900 .
C419 C424 1.3900 .
C419 H419 0.9500 .
C420 C421 1.3900 .
C420 H420 0.9500 .
C421 C422 1.3900 .
C421 H421 0.9500 .
C422 C423 1.3900 .
C422 H422 0.9500 .
C423 C424 1.3900 .
C423 H423 0.9500 .
C424 H424 0.9500 .
C325 C326 1.3900 .
C325 C330 1.3900 .
C325 H325 0.9500 .
C326 C327 1.3900 .
C326 H326 0.9500 .
C327 C328 1.3900 .
C327 H327 0.9500 .
C328 C329 1.3900 .
C328 H328 0.9500 .
C329 C330 1.3900 .
C329 H329 0.9500 .
C330 H330 0.9500 .
C331 C332 1.3900 .
C331 C336 1.3900 .
C331 H331 0.9500 .
C332 C333 1.3900 .
C332 H332 0.9500 .
C333 C334 1.3900 .
C333 H333 0.9500 .
C334 C335 1.3900 .
C334 H334 0.9500 .
C335 C336 1.3900 .
C335 H335 0.9500 .
C336 H336 0.9500 .
C431 C432 1.3900 .
C431 C436 1.3900 .
C431 H431 0.9500 .
C432 C433 1.3900 .
C432 H432 0.9500 .
C433 C434 1.3900 .
C433 H433 0.9500 .
C434 C435 1.3900 .
C434 H434 0.9500 .
C435 C436 1.3900 .
C435 H435 0.9500 .
C436 H436 0.9500 .
C337 C338 1.3900 .
C337 C342 1.3900 .
C337 H337 0.9500 .
C338 C339 1.3900 .
C338 H338 0.9500 .
C339 C340 1.3900 .
C339 H339 0.9500 .
C340 C341 1.3900 .
C340 H340 0.9500 .
C341 C342 1.3900 .
C341 H341 0.9500 .
C342 H342 0.9500 .
C343 C344 1.345(16) .
C343 C345 1.372(15) 3_565
C343 H343 0.9500 .
C345 C343 1.372(15) 3_565
C345 C344 1.417(16) .
C345 H345 0.9500 .
C344 H344 0.9500 .
N1S C1S 1.143(14) .
C1S C2S 1.381(16) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.135(16) .
C3S C4S 1.50(2) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C6S C5S 1.48(2) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N3S C5S 1.100(18) .
N4S C7S 1.16(2) .
C7S C8S 1.45(3) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C5 N1 C1 C2 0.3(13) .
Co1 N1 C1 C2 -178.9(7) .
N1 C1 C2 C3 -0.7(15) .
C1 C2 C3 C4 1.0(16) .
C2 C3 C4 C5 -0.9(15) .
C1 N1 C5 C4 -0.2(13) .
Co1 N1 C5 C4 179.2(7) .
C1 N1 C5 C6 178.1(8) .
Co1 N1 C5 C6 -2.6(9) .
C3 C4 C5 N1 0.5(14) .
C3 C4 C5 C6 -177.7(9) .
C7 N2 C6 C5 179.3(7) .
Co1 N2 C6 C5 11.1(10) .
N1 C5 C6 N2 -6.0(12) .
C4 C5 C6 N2 172.2(8) .
C6 N2 C7 C8 -51.7(12) .
Co1 N2 C7 C8 114.9(8) .
C6 N2 C7 C12 129.8(9) .
Co1 N2 C7 C12 -63.5(9) .
C12 C7 C8 C9 0.9(13) .
N2 C7 C8 C9 -177.5(8) .
C7 C8 C9 C10 -1.9(14) .
C8 C9 C10 C11 0.5(15) .
C9 C10 C11 C12 1.9(14) .
C9 C10 C11 C13 -173.2(9) .
C8 C7 C12 C11 1.5(13) .
N2 C7 C12 C11 179.9(7) .
C10 C11 C12 C7 -2.9(13) .
C13 C11 C12 C7 172.4(8) .
C10 C11 C13 C14 119.1(10) .
C12 C11 C13 C14 -56.0(11) .
C10 C11 C13 C18 -60.3(12) .
C12 C11 C13 C18 124.6(9) .
C18 C13 C14 C15 2.5(12) .
C11 C13 C14 C15 -176.9(7) .
C13 C14 C15 C16 -1.7(12) .
C14 C15 C16 C17 0.2(11) .
C14 C15 C16 C27 179.5(7) .
C15 C16 C17 C18 0.4(11) .
C27 C16 C17 C18 -178.9(7) .
C15 C16 C17 C22 179.7(7) .
C27 C16 C17 C22 0.3(10) .
C14 C13 C18 C17 -1.7(11) .
C11 C13 C18 C17 177.6(7) .
C14 C13 C18 C19 175.0(8) .
C11 C13 C18 C19 -5.6(12) .
C16 C17 C18 C13 0.3(11) .
C22 C17 C18 C13 -178.9(7) .
C16 C17 C18 C19 -176.7(7) .
C22 C17 C18 C19 4.1(11) .
C13 C18 C19 C20 -177.9(8) .
C17 C18 C19 C20 -1.0(12) .
C18 C19 C20 C21 -1.8(13) .
C19 C20 C21 C26 179.8(8) .
C19 C20 C21 C22 1.5(12) .
C26 C21 C22 C23 1.9(11) .
C20 C21 C22 C23 -179.8(7) .
C26 C21 C22 C17 -176.8(7) .
C20 C21 C22 C17 1.5(11) .
C16 C17 C22 C23 -2.3(11) .
C18 C17 C22 C23 176.9(7) .
C16 C17 C22 C21 176.4(7) .
C18 C17 C22 C21 -4.4(11) .
C21 C22 C23 C24 2.4(11) .
C17 C22 C23 C24 -179.0(7) .
C21 C22 C23 C28 -175.7(7) .
C17 C22 C23 C28 3.0(10) .
C22 C23 C24 C25 -6.1(11) .
C28 C23 C24 C25 171.9(7) .
C22 C23 C24 C29 171.7(7) .
C28 C23 C24 C29 -10.3(11) .
C23 C24 C25 C26 5.5(12) .
C29 C24 C25 C26 -172.3(7) .
C24 C25 C26 C21 -1.1(12) .
C22 C21 C26 C25 -2.6(12) .
C20 C21 C26 C25 179.2(8) .
C15 C16 C27 C28 -178.4(7) .
C17 C16 C27 C28 0.9(11) .
C16 C27 C28 C23 -0.1(11) .
C24 C23 C28 C27 -179.8(7) .
C22 C23 C28 C27 -1.8(11) .
C25 C24 C29 C34 119.7(8) .
C23 C24 C29 C34 -58.1(10) .
C25 C24 C29 C30 -56.0(10) .
C23 C24 C29 C30 126.2(8) .
C34 C29 C30 C31 0.6(11) .
C24 C29 C30 C31 176.3(7) .
C29 C30 C31 C32 -2.6(11) .
C29 C30 C31 N3 174.6(7) .
C35 N3 C31 C30 19.4(11) .
Co2 N3 C31 C30 -153.6(6) .
C35 N3 C31 C32 -163.3(7) .
Co2 N3 C31 C32 23.7(9) .
C30 C31 C32 C33 3.0(11) .
N3 C31 C32 C33 -174.4(7) .
C31 C32 C33 C34 -1.3(12) .
C32 C33 C34 C29 -0.7(11) .
C30 C29 C34 C33 1.1(11) .
C24 C29 C34 C33 -174.7(7) .
C31 N3 C35 C36 -174.9(7) .
Co2 N3 C35 C36 -1.0(9) .
C40 N4 C36 C37 2.6(11) .
Co2 N4 C36 C37 -178.7(6) .
C40 N4 C36 C35 180.0(7) .
Co2 N4 C36 C35 -1.3(8) .
N3 C35 C36 N4 1.7(11) .
N3 C35 C36 C37 179.0(7) .
N4 C36 C37 C38 -1.3(12) .
C35 C36 C37 C38 -178.5(8) .
C36 C37 C38 C39 -1.1(13) .
C37 C38 C39 C40 2.2(13) .
C36 N4 C40 C39 -1.5(11) .
Co2 N4 C40 C39 -179.9(6) .
C38 C39 C40 N4 -0.9(12) .
C45 N5 C41 C42 2.4(12) .
Co1 N5 C41 C42 178.3(6) .
N5 C41 C42 C43 -5.3(13) .
C41 C42 C43 C44 4.2(14) .
C42 C43 C44 C45 -0.6(13) .
C41 N5 C45 C44 1.4(11) .
Co1 N5 C45 C44 -175.1(6) .
C41 N5 C45 C46 179.4(7) .
Co1 N5 C45 C46 2.9(8) .
C43 C44 C45 N5 -2.3(12) .
C43 C44 C45 C46 179.8(8) .
C47 N6 C46 C45 -177.3(7) .
Co1 N6 C46 C45 -9.1(9) .
N5 C45 C46 N6 4.3(11) .
C44 C45 C46 N6 -177.6(7) .
C46 N6 C47 C52 47.2(11) .
Co1 N6 C47 C52 -119.6(8) .
C46 N6 C47 C48 -137.1(8) .
Co1 N6 C47 C48 56.1(10) .
C52 C47 C48 C49 -2.1(13) .
N6 C47 C48 C49 -177.8(8) .
C47 C48 C49 C50 3.5(14) .
C48 C49 C50 C51 -4.8(14) .
C49 C50 C51 C52 4.3(13) .
C49 C50 C51 C53 -174.7(8) .
C48 C47 C52 C51 1.7(12) .
N6 C47 C52 C51 177.3(7) .
C50 C51 C52 C47 -2.8(12) .
C53 C51 C52 C47 176.3(7) .
C50 C51 C53 C54 49.2(11) .
C52 C51 C53 C54 -129.8(8) .
C50 C51 C53 C58 -129.7(9) .
C52 C51 C53 C58 51.3(11) .
C58 C53 C54 C55 -3.5(12) .
C51 C53 C54 C55 177.5(8) .
C53 C54 C55 C56 1.0(13) .
C54 C55 C56 C57 2.9(12) .
C54 C55 C56 C68 -179.1(8) .
C55 C56 C57 C62 177.6(7) .
C68 C56 C57 C62 -0.6(11) .
C55 C56 C57 C58 -4.1(11) .
C68 C56 C57 C58 177.8(7) .
C54 C53 C58 C59 -175.1(7) .
C51 C53 C58 C59 3.8(12) .
C54 C53 C58 C57 2.2(11) .
C51 C53 C58 C57 -179.0(7) .
C62 C57 C58 C59 -2.7(10) .
C56 C57 C58 C59 179.0(7) .
C62 C57 C58 C53 179.9(7) .
C56 C57 C58 C53 1.5(10) .
C53 C58 C59 C60 178.3(7) .
C57 C58 C59 C60 1.0(11) .
C58 C59 C60 C61 1.1(12) .
C59 C60 C61 C66 178.5(7) .
C59 C60 C61 C62 -1.5(10) .
C56 C57 C62 C61 -179.4(7) .
C58 C57 C62 C61 2.2(10) .
C56 C57 C62 C63 -0.6(11) .
C58 C57 C62 C63 -178.9(7) .
C66 C61 C62 C57 179.8(7) .
C60 C61 C62 C57 -0.2(10) .
C66 C61 C62 C63 0.9(10) .
C60 C61 C62 C63 -179.1(6) .
C57 C62 C63 C64 179.6(7) .
C61 C62 C63 C64 -1.5(10) .
C57 C62 C63 C67 1.0(10) .
C61 C62 C63 C67 179.8(7) .
C67 C63 C64 C65 -179.7(7) .
C62 C63 C64 C65 1.7(11) .
C67 C63 C64 C69 -2.0(11) .
C62 C63 C64 C69 179.4(7) .
C63 C64 C65 C66 -1.4(12) .
C69 C64 C65 C66 -179.1(7) .
C64 C65 C66 C61 0.8(12) .
C62 C61 C66 C65 -0.6(11) .
C60 C61 C66 C65 179.4(7) .
C64 C63 C67 C68 -178.8(8) .
C62 C63 C67 C68 -0.2(11) .
C63 C67 C68 C56 -1.0(13) .
C55 C56 C68 C67 -176.7(8) .
C57 C56 C68 C67 1.4(12) .
C65 C64 C69 C74 95.8(10) .
C63 C64 C69 C74 -81.8(10) .
C65 C64 C69 C70 -83.1(10) .
C63 C64 C69 C70 99.3(9) .
C74 C69 C70 C71 1.7(12) .
C64 C69 C70 C71 -179.3(8) .
C69 C70 C71 C72 -2.1(13) .
C70 C71 C72 C73 0.7(13) .
C71 C72 C73 C74 1.0(12) .
C71 C72 C73 N7 -175.4(7) .
C75 N7 C73 C72 -135.0(8) .
Co2 N7 C73 C72 69.0(9) .
C75 N7 C73 C74 48.5(10) .
Co2 N7 C73 C74 -107.5(7) .
C70 C69 C74 C73 0.1(12) .
C64 C69 C74 C73 -178.8(7) .
C72 C73 C74 C69 -1.5(12) .
N7 C73 C74 C69 175.0(7) .
C73 N7 C75 C76 -171.4(7) .
Co2 N7 C75 C76 -13.0(9) .
C80 N8 C76 C77 0.4(11) .
Co2 N8 C76 C77 177.7(6) .
C80 N8 C76 C75 -179.4(7) .
Co2 N8 C76 C75 -2.1(8) .
N7 C75 C76 N8 10.6(11) .
N7 C75 C76 C77 -169.2(8) .
N8 C76 C77 C78 1.2(12) .
C75 C76 C77 C78 -179.0(8) .
C76 C77 C78 C79 -2.5(13) .
C77 C78 C79 C80 2.3(13) .
C76 N8 C80 C79 -0.6(11) .
Co2 N8 C80 C79 -177.7(6) .
C78 C79 C80 N8 -0.8(13) .
C85 N9 C81 C82 0.4(11) .
Co3 N9 C81 C82 176.9(6) .
N9 C81 C82 C83 -0.2(13) .
C81 C82 C83 C84 -2.0(14) .
C82 C83 C84 C85 3.8(13) .
C81 N9 C85 C84 1.6(11) .
Co3 N9 C85 C84 -175.4(6) .
C81 N9 C85 C86 -180.0(7) .
Co3 N9 C85 C86 3.1(8) .
C83 C84 C85 N9 -3.6(12) .
C83 C84 C85 C86 178.0(8) .
C87 N10 C86 C85 -177.9(6) .
Co3 N10 C86 C85 -7.4(8) .
N9 C85 C86 N10 3.0(10) .
C84 C85 C86 N10 -178.5(7) .
C86 N10 C87 C92 47.8(10) .
Co3 N10 C87 C92 -121.6(7) .
C86 N10 C87 C88 -136.3(8) .
Co3 N10 C87 C88 54.2(9) .
C92 C87 C88 C89 -0.3(12) .
N10 C87 C88 C89 -176.2(7) .
C87 C88 C89 C90 0.8(13) .
C88 C89 C90 C91 -0.4(12) .
C89 C90 C91 C92 -0.4(12) .
C89 C90 C91 C93 -176.9(7) .
C88 C87 C92 C91 -0.6(11) .
N10 C87 C92 C91 175.3(7) .
C90 C91 C92 C87 0.9(11) .
C93 C91 C92 C87 177.3(7) .
C90 C91 C93 C94 48.6(10) .
C92 C91 C93 C94 -127.8(8) .
C90 C91 C93 C98 -130.2(8) .
C92 C91 C93 C98 53.4(11) .
C98 C93 C94 C95 -2.2(12) .
C91 C93 C94 C95 179.0(8) .
C93 C94 C95 C96 0.4(13) .
C94 C95 C96 C107 -178.5(8) .
C94 C95 C96 C97 1.8(13) .
C95 C96 C97 C98 -2.3(12) .
C107 C96 C97 C98 178.0(8) .
C95 C96 C97 C102 178.1(8) .
C107 C96 C97 C102 -1.6(12) .
C96 C97 C98 C93 0.5(11) .
C102 C97 C98 C93 -179.8(7) .
C96 C97 C98 C99 178.4(7) .
C102 C97 C98 C99 -1.9(11) .
C94 C93 C98 C97 1.6(11) .
C91 C93 C98 C97 -179.6(7) .
C94 C93 C98 C99 -176.1(7) .
C91 C93 C98 C99 2.7(12) .
C97 C98 C99 C100 1.3(11) .
C93 C98 C99 C100 179.0(7) .
C98 C99 C100 C101 -0.3(12) .
C99 C100 C101 C106 177.8(7) .
C99 C100 C101 C102 -0.1(11) .
C106 C101 C102 C103 1.2(11) .
C100 C101 C102 C103 179.1(7) .
C106 C101 C102 C97 -178.5(7) .
C100 C101 C102 C97 -0.6(11) .
C98 C97 C102 C101 1.6(11) .
C96 C97 C102 C101 -178.7(7) .
C98 C97 C102 C103 -178.1(7) .
C96 C97 C102 C103 1.6(11) .
C101 C102 C103 C104 -1.5(11) .
C97 C102 C103 C104 178.2(7) .
C101 C102 C103 C108 -179.9(7) .
C97 C102 C103 C108 -0.2(11) .
C102 C103 C104 C105 0.7(11) .
C108 C103 C104 C105 179.0(8) .
C102 C103 C104 C109 -177.9(7) .
C108 C103 C104 C109 0.5(12) .
C103 C104 C105 C106 0.4(12) .
C109 C104 C105 C106 179.0(8) .
C104 C105 C106 C101 -0.7(12) .
C102 C101 C106 C105 -0.1(11) .
C100 C101 C106 C105 -177.9(7) .
C95 C96 C107 C108 -179.4(9) .
C97 C96 C107 C108 0.3(13) .
C96 C107 C108 C103 1.1(14) .
C104 C103 C108 C107 -179.6(8) .
C102 C103 C108 C107 -1.2(12) .
C103 C104 C109 C114 99.6(10) .
C105 C104 C109 C114 -78.9(10) .
C103 C104 C109 C110 -80.7(10) .
C105 C104 C109 C110 100.8(10) .
C114 C109 C110 C111 2.2(12) .
C104 C109 C110 C111 -177.5(7) .
C109 C110 C111 C112 -1.6(12) .
C109 C110 C111 N11 174.0(7) .
C115 N11 C111 C112 -131.7(10) .
Co4 N11 C111 C112 70.1(9) .
C115 N11 C111 C110 52.7(12) .
Co4 N11 C111 C110 -105.6(8) .
C110 C111 C112 C113 -0.9(13) .
N11 C111 C112 C113 -176.4(8) .
C111 C112 C113 C114 2.7(14) .
C110 C109 C114 C113 -0.3(13) .
C104 C109 C114 C113 179.4(8) .
C112 C113 C114 C109 -2.1(14) .
C111 N11 C115 C116 -172.6(10) .
Co4 N11 C115 C116 -11.7(14) .
C120 N12 C116 C117 -2.6(19) .
Co4 N12 C116 C117 169.0(12) .
C120 N12 C116 C115 179.0(10) .
Co4 N12 C116 C115 -9.3(14) .
N11 C115 C116 N12 14.7(18) .
N11 C115 C116 C117 -163.6(14) .
N12 C116 C117 C118 0(3) .
C115 C116 C117 C118 178.0(16) .
C116 C117 C118 C119 4(3) .
C117 C118 C119 C120 -5(3) .
C116 N12 C120 C119 1.3(17) .
Co4 N12 C120 C119 -169.2(10) .
C118 C119 C120 N12 3(2) .
C125 N13 C121 C122 0.4(12) .
Co3 N13 C121 C122 -175.7(6) .
N13 C121 C122 C123 -1.4(13) .
C121 C122 C123 C124 1.7(13) .
C122 C123 C124 C125 -1.0(13) .
C121 N13 C125 C124 0.3(12) .
Co3 N13 C125 C124 176.9(6) .
C121 N13 C125 C126 178.7(7) .
Co3 N13 C125 C126 -4.7(9) .
C123 C124 C125 N13 0.0(13) .
C123 C124 C125 C126 -178.2(8) .
C127 N14 C126 C125 178.1(7) .
Co3 N14 C126 C125 11.5(10) .
N13 C125 C126 N14 -4.8(12) .
C124 C125 C126 N14 173.6(8) .
C126 N14 C127 C128 -53.3(12) .
Co3 N14 C127 C128 111.8(8) .
C126 N14 C127 C132 125.6(9) .
Co3 N14 C127 C132 -69.3(9) .
C132 C127 C128 C129 2.1(14) .
N14 C127 C128 C129 -179.1(9) .
C127 C128 C129 C130 -2.7(16) .
C128 C129 C130 C131 1.0(16) .
C129 C130 C131 C132 1.4(15) .
C129 C130 C131 C133 -174.4(9) .
C130 C131 C132 C127 -2.1(13) .
C133 C131 C132 C127 173.9(8) .
C128 C127 C132 C131 0.3(13) .
N14 C127 C132 C131 -178.6(8) .
C132 C131 C133 C134 -54.3(11) .
C130 C131 C133 C134 121.6(10) .
C132 C131 C133 C138 125.2(9) .
C130 C131 C133 C138 -58.9(12) .
C138 C133 C134 C135 2.3(13) .
C131 C133 C134 C135 -178.2(8) .
C133 C134 C135 C136 1.6(13) .
C134 C135 C136 C137 -3.5(12) .
C134 C135 C136 C139 177.6(8) .
C135 C136 C137 C142 -177.4(7) .
C139 C136 C137 C142 1.5(11) .
C135 C136 C137 C138 1.6(11) .
C139 C136 C137 C138 -179.5(7) .
C134 C133 C138 C137 -4.2(12) .
C131 C133 C138 C137 176.4(7) .
C134 C133 C138 C147 174.0(8) .
C131 C133 C138 C147 -5.4(12) .
C142 C137 C138 C133 -178.9(7) .
C136 C137 C138 C133 2.2(11) .
C142 C137 C138 C147 2.8(11) .
C136 C137 C138 C147 -176.1(7) .
C135 C136 C139 C140 -179.3(8) .
C137 C136 C139 C140 1.8(12) .
C136 C139 C140 C141 -2.0(13) .
C139 C140 C141 C146 -177.6(8) .
C139 C140 C141 C142 -1.1(12) .
C138 C137 C142 C143 -2.9(12) .
C136 C137 C142 C143 176.1(7) .
C138 C137 C142 C141 176.4(7) .
C136 C137 C142 C141 -4.6(11) .
C146 C141 C142 C137 -178.9(7) .
C140 C141 C142 C137 4.4(11) .
C146 C141 C142 C143 0.4(11) .
C140 C141 C142 C143 -176.3(7) .
C137 C142 C143 C144 -177.7(8) .
C141 C142 C143 C144 3.0(12) .
C137 C142 C143 C148 0.8(11) .
C141 C142 C143 C148 -178.4(7) .
C142 C143 C144 C145 -3.4(12) .
C148 C143 C144 C145 178.1(8) .
C143 C144 C145 C146 0.2(13) .
C144 C145 C146 C141 3.3(12) .
C144 C145 C146 C149 -173.4(7) .
C140 C141 C146 C145 173.0(8) .
C142 C141 C146 C145 -3.5(11) .
C140 C141 C146 C149 -10.4(12) .
C142 C141 C146 C149 173.1(7) .
C133 C138 C147 C148 -179.1(8) .
C137 C138 C147 C148 -0.8(12) .
C138 C147 C148 C143 -1.2(13) .
C144 C143 C148 C147 179.7(8) .
C142 C143 C148 C147 1.2(12) .
C145 C146 C149 C150 121.2(9) .
C141 C146 C149 C150 -55.5(11) .
C145 C146 C149 C154 -55.0(11) .
C141 C146 C149 C154 128.3(8) .
C154 C149 C150 C151 1.3(13) .
C146 C149 C150 C151 -175.0(8) .
C149 C150 C151 C152 -0.2(13) .
C150 C151 C152 C153 -0.1(13) .
C151 C152 C153 C154 -0.6(12) .
C151 C152 C153 N15 -176.4(8) .
C155 N15 C153 C154 23.2(12) .
Co4 N15 C153 C154 -151.0(6) .
C155 N15 C153 C152 -161.2(8) .
Co4 N15 C153 C152 24.6(10) .
C152 C153 C154 C149 1.7(12) .
N15 C153 C154 C149 177.3(8) .
C150 C149 C154 C153 -2.0(12) .
C146 C149 C154 C153 174.3(7) .
C153 N15 C155 C156 -174.9(7) .
Co4 N15 C155 C156 0.2(9) .
C160 N16 C156 C157 0.2(11) .
Co4 N16 C156 C157 179.2(6) .
C160 N16 C156 C155 178.3(7) .
Co4 N16 C156 C155 -2.8(8) .
N15 C155 C156 N16 1.8(11) .
N15 C155 C156 C157 179.8(8) .
N16 C156 C157 C158 0.4(13) .
C155 C156 C157 C158 -177.6(8) .
C156 C157 C158 C159 -0.5(13) .
C157 C158 C159 C160 -0.1(13) .
C156 N16 C160 C159 -0.8(11) .
Co4 N16 C160 C159 -179.6(6) .
C158 C159 C160 N16 0.8(13) .
C165 N20 C161 C162 1.3(12) .
Co2 N20 C161 C162 -164.6(6) .
N20 C161 C162 C163 -0.9(13) .
C161 C162 C163 C164 -1.1(13) .
C162 C163 C164 C165 2.4(13) .
C161 N20 C165 C164 0.2(12) .
Co2 N20 C165 C164 168.1(7) .
C161 N20 C165 C166 179.5(7) .
Co2 N20 C165 C166 -12.5(9) .
C163 C164 C165 N20 -2.1(13) .
C163 C164 C165 C166 178.6(8) .
C167 N19 C166 C165 -179.2(7) .
Co2 N19 C166 C165 -3.5(9) .
N20 C165 C166 N19 11.1(11) .
C164 C165 C166 N19 -169.6(8) .
C166 N19 C167 C172 -147.3(8) .
Co2 N19 C167 C172 37.8(10) .
C166 N19 C167 C168 32.4(11) .
Co2 N19 C167 C168 -142.4(6) .
C172 C167 C168 C169 2.7(12) .
N19 C167 C168 C169 -177.0(7) .
C167 C168 C169 C170 -0.7(13) .
C168 C169 C170 C171 0.0(14) .
C169 C170 C171 C172 -1.3(12) .
C169 C170 C171 C173 -179.4(8) .
C168 C167 C172 C171 -4.2(13) .
N19 C167 C172 C171 175.6(7) .
C170 C171 C172 C167 3.3(12) .
C173 C171 C172 C167 -178.5(8) .
C172 C171 C173 C174 -136.5(8) .
C170 C171 C173 C174 41.6(11) .
C172 C171 C173 C178 40.8(11) .
C170 C171 C173 C178 -141.1(8) .
C178 C173 C174 C175 -3.7(12) .
C171 C173 C174 C175 173.6(7) .
C173 C174 C175 C176 -4.3(13) .
C174 C175 C176 C177 6.7(13) .
C174 C175 C176 C188 -173.2(8) .
C175 C176 C177 C182 -178.0(7) .
C188 C176 C177 C182 1.9(11) .
C175 C176 C177 C178 -1.4(11) .
C188 C176 C177 C178 178.5(7) .
C174 C173 C178 C179 -171.0(7) .
C171 C173 C178 C179 11.7(11) .
C174 C173 C178 C177 8.8(11) .
C171 C173 C178 C177 -168.5(7) .
C176 C177 C178 C173 -6.3(11) .
C182 C177 C178 C173 170.3(7) .
C176 C177 C178 C179 173.5(7) .
C182 C177 C178 C179 -9.8(10) .
C173 C178 C179 C180 -173.6(7) .
C177 C178 C179 C180 6.5(11) .
C178 C179 C180 C181 1.4(12) .
C179 C180 C181 C186 173.6(7) .
C179 C180 C181 C182 -6.0(11) .
C186 C181 C182 C183 2.5(11) .
C180 C181 C182 C183 -178.0(7) .
C186 C181 C182 C177 -177.1(7) .
C180 C181 C182 C177 2.5(10) .
C176 C177 C182 C181 -177.9(7) .
C178 C177 C182 C181 5.5(10) .
C176 C177 C182 C183 2.6(11) .
C178 C177 C182 C183 -174.1(7) .
C181 C182 C183 C184 -5.6(11) .
C177 C182 C183 C184 174.0(7) .
C181 C182 C183 C187 176.2(7) .
C177 C182 C183 C187 -4.2(11) .
C182 C183 C184 C185 4.5(11) .
C187 C183 C184 C185 -177.5(8) .
C182 C183 C184 C189 -173.8(7) .
C187 C183 C184 C189 4.3(12) .
C183 C184 C185 C186 -0.1(12) .
C189 C184 C185 C186 178.2(7) .
C184 C185 C186 C181 -3.1(12) .
C182 C181 C186 C185 1.8(11) .
C180 C181 C186 C185 -177.7(7) .
C184 C183 C187 C188 -176.6(8) .
C182 C183 C187 C188 1.5(12) .
C183 C187 C188 C176 3.0(13) .
C175 C176 C188 C187 175.2(8) .
C177 C176 C188 C187 -4.7(12) .
C185 C184 C189 C194 -61.0(11) .
C183 C184 C189 C194 117.3(9) .
C185 C184 C189 C190 116.8(10) .
C183 C184 C189 C190 -65.0(11) .
C194 C189 C190 C191 2.3(14) .
C184 C189 C190 C191 -175.5(9) .
C189 C190 C191 C192 -2.7(15) .
C190 C191 C192 C193 0.7(15) .
C191 C192 C193 C194 1.5(14) .
C191 C192 C193 N18 -175.9(8) .
C195 N18 C193 C192 -43.1(12) .
Co3 N18 C193 C192 122.0(8) .
C195 N18 C193 C194 139.4(8) .
Co3 N18 C193 C194 -55.5(10) .
C190 C189 C194 C193 -0.1(13) .
C184 C189 C194 C193 177.7(8) .
C192 C193 C194 C189 -1.9(13) .
N18 C193 C194 C189 175.6(8) .
C193 N18 C195 C196 174.4(8) .
Co3 N18 C195 C196 7.3(10) .
C200 N17 C196 C197 1.9(12) .
Co3 N17 C196 C197 -178.6(7) .
C200 N17 C196 C195 -179.7(7) .
Co3 N17 C196 C195 -0.1(9) .
N18 C195 C196 N17 -5.0(12) .
N18 C195 C196 C197 173.5(9) .
N17 C196 C197 C198 -1.2(14) .
C195 C196 C197 C198 -179.5(9) .
C196 C197 C198 C199 -0.3(15) .
C197 C198 C199 C200 1.0(15) .
C196 N17 C200 C199 -1.1(12) .
Co3 N17 C200 C199 179.4(6) .
C198 C199 C200 N17 -0.3(14) .
C205 N21 C201 C202 2.7(12) .
Co1 N21 C201 C202 -173.2(7) .
N21 C201 C202 C203 0.0(14) .
C201 C202 C203 C204 -2.7(15) .
C202 C203 C204 C205 2.7(15) .
C201 N21 C205 C204 -2.7(12) .
Co1 N21 C205 C204 173.9(7) .
C201 N21 C205 C206 176.9(7) .
Co1 N21 C205 C206 -6.6(9) .
C203 C204 C205 N21 0.0(14) .
C203 C204 C205 C206 -179.5(9) .
C207 N22 C206 C205 174.6(7) .
Co1 N22 C206 C205 11.9(9) .
N21 C205 C206 N22 -4.0(12) .
C204 C205 C206 N22 175.6(8) .
C206 N22 C207 C208 -35.3(12) .
Co1 N22 C207 C208 124.9(8) .
C206 N22 C207 C212 148.2(8) .
Co1 N22 C207 C212 -51.7(10) .
C212 C207 C208 C209 0.5(13) .
N22 C207 C208 C209 -175.9(8) .
C207 C208 C209 C210 0.2(15) .
C208 C209 C210 C211 -0.9(16) .
C209 C210 C211 C212 0.9(14) .
C209 C210 C211 C213 -178.2(9) .
C208 C207 C212 C211 -0.5(13) .
N22 C207 C212 C211 176.0(7) .
C210 C211 C212 C207 -0.2(13) .
C213 C211 C212 C207 178.9(8) .
C210 C211 C213 C214 115.4(10) .
C212 C211 C213 C214 -63.7(11) .
C210 C211 C213 C218 -65.7(12) .
C212 C211 C213 C218 115.3(9) .
C218 C213 C214 C215 1.4(13) .
C211 C213 C214 C215 -179.6(8) .
C213 C214 C215 C216 -3.5(13) .
C214 C215 C216 C217 0.7(12) .
C214 C215 C216 C228 -177.9(8) .
C215 C216 C217 C218 4.0(11) .
C228 C216 C217 C218 -177.3(7) .
C215 C216 C217 C222 -176.0(7) .
C228 C216 C217 C222 2.7(11) .
C214 C213 C218 C217 3.2(11) .
C211 C213 C218 C217 -175.8(7) .
C214 C213 C218 C219 -177.5(8) .
C211 C213 C218 C219 3.6(12) .
C216 C217 C218 C213 -5.9(11) .
C222 C217 C218 C213 174.1(7) .
C216 C217 C218 C219 174.7(7) .
C222 C217 C218 C219 -5.4(11) .
C213 C218 C219 C220 -175.6(8) .
C217 C218 C219 C220 3.8(12) .
C218 C219 C220 C221 0.9(13) .
C219 C220 C221 C222 -4.0(13) .
C219 C220 C221 C226 175.0(9) .
C226 C221 C222 C223 1.0(11) .
C220 C221 C222 C223 -180.0(7) .
C226 C221 C222 C217 -176.8(7) .
C220 C221 C222 C217 2.3(11) .
C216 C217 C222 C221 -177.7(7) .
C218 C217 C222 C221 2.4(11) .
C216 C217 C222 C223 4.6(11) .
C218 C217 C222 C223 -175.4(7) .
C221 C222 C223 C227 172.7(7) .
C217 C222 C223 C227 -9.6(10) .
C221 C222 C223 C224 -6.9(11) .
C217 C222 C223 C224 170.8(7) .
C222 C223 C224 C225 8.1(11) .
C227 C223 C224 C225 -171.5(7) .
C222 C223 C224 C229 -169.3(7) .
C227 C223 C224 C229 11.1(12) .
C223 C224 C225 C226 -3.5(13) .
C229 C224 C225 C226 174.0(8) .
C224 C225 C226 C221 -2.5(14) .
C222 C221 C226 C225 3.8(13) .
C220 C221 C226 C225 -175.2(8) .
C222 C223 C227 C228 7.6(11) .
C224 C223 C227 C228 -172.9(8) .
C223 C227 C228 C216 -0.3(12) .
C215 C216 C228 C227 173.7(8) .
C217 C216 C228 C227 -5.0(12) .
C225 C224 C229 C234 -134.6(9) .
C223 C224 C229 C234 42.7(12) .
C225 C224 C229 C230 41.3(12) .
C223 C224 C229 C230 -141.4(8) .
C234 C229 C230 C231 -2.0(13) .
C224 C229 C230 C231 -178.1(9) .
C229 C230 C231 C232 0.1(16) .
C230 C231 C232 C233 -0.2(15) .
C231 C232 C233 C234 2.3(14) .
C231 C232 C233 N23 -178.9(9) .
C235 N23 C233 C234 -147.4(8) .
Co4 N23 C233 C234 37.5(11) .
C235 N23 C233 C232 33.8(12) .
Co4 N23 C233 C232 -141.3(7) .
C232 C233 C234 C229 -4.4(13) .
N23 C233 C234 C229 176.8(8) .
C230 C229 C234 C233 4.2(13) .
C224 C229 C234 C233 -179.8(8) .
C233 N23 C235 C236 -177.1(8) .
Co4 N23 C235 C236 -1.4(10) .
C240 N24 C236 C237 0.0(12) .
Co4 N24 C236 C237 168.6(7) .
C240 N24 C236 C235 -178.1(7) .
Co4 N24 C236 C235 -9.6(9) .
N23 C235 C236 N24 7.6(12) .
N23 C235 C236 C237 -170.6(8) .
N24 C236 C237 C238 -0.9(13) .
C235 C236 C237 C238 177.1(8) .
C236 C237 C238 C239 0.3(13) .
C237 C238 C239 C240 1.0(13) .
C236 N24 C240 C239 1.5(12) .
Co4 N24 C240 C239 -165.2(6) .
C238 C239 C240 N24 -2.0(13) .
O3 S2 N100 S1 -22.1(11) .
O4 S2 N100 S1 -158.7(8) .
C2A S2 N100 S1 94.0(9) .
O2 S1 N100 S2 -15.4(10) .
O1 S1 N100 S2 -153.1(7) .
C1A S1 N100 S2 97.5(9) .
O2 S1 C1A F1A -179.7(10) .
O1 S1 C1A F1A -54.3(11) .
N100 S1 C1A F1A 58.3(12) .
O2 S1 C1A F2A -56.8(12) .
O1 S1 C1A F2A 68.6(12) .
N100 S1 C1A F2A -178.8(11) .
O2 S1 C1A F3A 61.3(11) .
O1 S1 C1A F3A -173.2(9) .
N100 S1 C1A F3A -60.6(11) .
O3 S2 C2A F4A 172.1(10) .
O4 S2 C2A F4A -63.5(11) .
N100 S2 C2A F4A 47.8(11) .
O3 S2 C2A F6A -63.3(11) .
O4 S2 C2A F6A 61.1(11) .
N100 S2 C2A F6A 172.4(9) .
O3 S2 C2A F5A 54.4(10) .
O4 S2 C2A F5A 178.8(9) .
N100 S2 C2A F5A -69.9(10) .
O7 S4 N101 S3 -12.2(9) .
O8 S4 N101 S3 -150.3(7) .
C4A S4 N101 S3 99.1(8) .
O5 S3 N101 S4 -151.1(7) .
O6 S3 N101 S4 -10.7(10) .
C3A S3 N101 S4 100.7(8) .
O5 S3 C3A F1B 66.5(10) .
O6 S3 C3A F1B -59.0(9) .
N101 S3 C3A F1B 179.8(8) .
O5 S3 C3A F3B -54.0(10) .
O6 S3 C3A F3B -179.5(8) .
N101 S3 C3A F3B 59.3(9) .
O5 S3 C3A F2B -172.6(9) .
O6 S3 C3A F2B 62.0(10) .
N101 S3 C3A F2B -59.2(10) .
O7 S4 C4A F4B 57.5(11) .
O8 S4 C4A F4B -178.5(10) .
N101 S4 C4A F4B -64.3(11) .
O7 S4 C4A F5B -62.6(10) .
O8 S4 C4A F5B 61.4(10) .
N101 S4 C4A F5B 175.6(9) .
O7 S4 C4A F6B 179.5(9) .
O8 S4 C4A F6B -56.4(11) .
N101 S4 C4A F6B 57.8(11) .
O9 S5 N102 S6 -149.1(7) .
O10 S5 N102 S6 -11.9(11) .
C5A S5 N102 S6 104.5(8) .
O12 S6 N102 S5 -77.0(10) .
O11 S6 N102 S5 67.5(10) .
C6A S6 N102 S5 173.5(8) .
O9 S5 C5A F2C -64.2(10) .
O10 S5 C5A F2C 170.6(9) .
N102 S5 C5A F2C 47.6(10) .
O9 S5 C5A F1C 175.3(9) .
O10 S5 C5A F1C 50.1(10) .
N102 S5 C5A F1C -72.9(10) .
O9 S5 C5A F3C 60.8(10) .
O10 S5 C5A F3C -64.3(10) .
N102 S5 C5A F3C 172.7(9) .
O12 S6 C6A F5C 75.6(11) .
O11 S6 C6A F5C -55.0(10) .
N102 S6 C6A F5C -172.9(10) .
O12 S6 C6A F6C -168.5(9) .
O11 S6 C6A F6C 60.8(10) .
N102 S6 C6A F6C -57.1(10) .
O12 S6 C6A F4C -48.4(11) .
O11 S6 C6A F4C -179.0(9) .
N102 S6 C6A F4C 63.1(10) .
O11' S6' N202 S5' 162(3) .
O12' S6' N202 S5' 27(4) .
C6' S6' N202 S5' -80(3) .
S6' N202 S5' O10' -5(4) .
S6' N202 S5' O9' 130(3) .
S6' N202 S5' C5' -130(3) .
O11' S6' C6' F6C' 59(3) .
O12' S6' C6' F6C' -177(3) .
N202 S6' C6' F6C' -61(3) .
O11' S6' C6' F5C' -61(3) .
O12' S6' C6' F5C' 63(2) .
N202 S6' C6' F5C' 180(2) .
O11' S6' C6' F4C' 177(2) .
O12' S6' C6' F4C' -59(2) .
N202 S6' C6' F4C' 58(2) .
O10' S5' C5' F2C' -4(3) .
O9' S5' C5' F2C' -126(3) .
N202 S5' C5' F2C' 128(2) .
O10' S5' C5' F3C' -123(3) .
O9' S5' C5' F3C' 116(3) .
N202 S5' C5' F3C' 9(3) .
O10' S5' C5' F1C' 123(3) .
O9' S5' C5' F1C' 2(3) .
N202 S5' C5' F1C' -105(2) .
O13' S7 N103 S8 -153.4(15) .
O14 S7 N103 S8 -32.5(13) .
O14' S7 N103 S8 -39(2) .
O13 S7 N103 S8 -157.6(9) .
N203 S7 N103 S8 13.1(9) .
C7A S7 N103 S8 99.3(10) .
C7A' S7 N103 S8 98.6(10) .
O16 S8 N103 S7 126.6(9) .
O15 S8 N103 S7 -12.9(11) .
O16' S8 N103 S7 130.5(12) .
O15' S8 N103 S7 38(3) .
N203 S8 N103 S7 -13.8(9) .
C8A S8 N103 S7 -123.0(9) .
C8A' S8 N103 S7 -124.6(10) .
O16 S8 C8A F4D 173.3(12) .
O15 S8 C8A F4D -51.8(14) .
O16' S8 C8A F4D 133.9(13) .
O15' S8 C8A F4D -112.9(13) .
N203 S8 C8A F4D -1.0(14) .
N103 S8 C8A F4D 61.9(13) .
C8A' S8 C8A F4D 110(27) .
O16 S8 C8A F6D 54.3(14) .
O15 S8 C8A F6D -170.8(12) .
O16' S8 C8A F6D 14.9(15) .
O15' S8 C8A F6D 128.1(13) .
N203 S8 C8A F6D -120.0(12) .
N103 S8 C8A F6D -57.1(13) .
C8A' S8 C8A F6D -9(26) .
O16 S8 C8A F5D -66.4(13) .
O15 S8 C8A F5D 68.5(13) .
O16' S8 C8A F5D -105.9(13) .
O15' S8 C8A F5D 7.3(13) .
N203 S8 C8A F5D 119.2(12) .
N103 S8 C8A F5D -177.8(11) .
C8A' S8 C8A F5D -130(27) .
O13' S7 C7A F3D -130.9(14) .
O14 S7 C7A F3D 65.3(15) .
O14' S7 C7A F3D 87.1(14) .
O13 S7 C7A F3D -173.8(13) .
N103 S7 C7A F3D -71.6(14) .
N203 S7 C7A F3D -10.4(14) .
C7A' S7 C7A F3D -62(13) .
O13' S7 C7A F2D -9.1(16) .
O14 S7 C7A F2D -172.9(12) .
O14' S7 C7A F2D -151.1(13) .
O13 S7 C7A F2D -52.0(13) .
N103 S7 C7A F2D 50.1(13) .
N203 S7 C7A F2D 111.4(12) .
C7A' S7 C7A F2D 59(13) .
O13' S7 C7A F1D 105.1(14) .
O14 S7 C7A F1D -58.7(14) .
O14' S7 C7A F1D -36.9(14) .
O13 S7 C7A F1D 62.2(13) .
N103 S7 C7A F1D 164.3(11) .
N203 S7 C7A F1D -134.4(12) .
C7A' S7 C7A F1D 174(14) .
O16 S8 N203 S7 -69.9(17) .
O15 S8 N203 S7 -165.9(17) .
O16' S8 N203 S7 -27.0(16) .
O15' S8 N203 S7 -153.7(11) .
N103 S8 N203 S7 13.0(9) .
C8A S8 N203 S7 101.2(11) .
C8A' S8 N203 S7 99.0(12) .
O13' S7 N203 S8 -1.4(16) .
O14 S7 N203 S8 127.2(13) .
O14' S7 N203 S8 140.6(12) .
O13 S7 N203 S8 11(3) .
N103 S7 N203 S8 -13.6(9) .
C7A S7 N203 S8 -122.1(11) .
C7A' S7 N203 S8 -118.9(12) .
O16 S8 C8A' F5D' 99.0(14) .
O15 S8 C8A' F5D' -125.3(13) .
O16' S8 C8A' F5D' 59.8(16) .
O15' S8 C8A' F5D' 173.1(14) .
N203 S8 C8A' F5D' -74.0(15) .
N103 S8 C8A' F5D' -11.7(14) .
C8A S8 C8A' F5D' -144(27) .
O16 S8 C8A' F6D' -136.9(13) .
O15 S8 C8A' F6D' -1.2(15) .
O16' S8 C8A' F6D' -176.1(14) .
O15' S8 C8A' F6D' -62.8(15) .
N203 S8 C8A' F6D' 50.1(15) .
N103 S8 C8A' F6D' 112.5(13) .
C8A S8 C8A' F6D' -20(26) .
O16 S8 C8A' F4D' -19.9(15) .
O15 S8 C8A' F4D' 115.7(13) .
O16' S8 C8A' F4D' -59.1(16) .
O15' S8 C8A' F4D' 54.1(15) .
N203 S8 C8A' F4D' 167.0(12) .
N103 S8 C8A' F4D' -130.6(13) .
C8A S8 C8A' F4D' 97(27) .
O13' S7 C7A' F3D' 68.9(17) .
O14 S7 C7A' F3D' -97.9(15) .
O14' S7 C7A' F3D' -75.0(16) .
O13 S7 C7A' F3D' 25.0(16) .
N103 S7 C7A' F3D' 126.7(14) .
N203 S7 C7A' F3D' -172.5(14) .
C7A S7 C7A' F3D' -44(13) .
O13' S7 C7A' F2D' -49.9(18) .
O14 S7 C7A' F2D' 143.3(14) .
O14' S7 C7A' F2D' 166.1(15) .
O13 S7 C7A' F2D' -93.8(15) .
N103 S7 C7A' F2D' 7.8(16) .
N203 S7 C7A' F2D' 68.7(15) .
C7A S7 C7A' F2D' -163(14) .
O13' S7 C7A' F1D' -171.9(16) .
O14 S7 C7A' F1D' 21.3(19) .
O14' S7 C7A' F1D' 44.1(18) .
O13 S7 C7A' F1D' 144.2(16) .
N103 S7 C7A' F1D' -114.1(15) .
N203 S7 C7A' F1D' -53.3(16) .
C7A S7 C7A' F1D' 75(13) .
O18 S9 N104 S10 -59.2(17) .
O17 S9 N104 S10 87.0(15) .
C9A S9 N104 S10 -172.0(12) .
S9 N104 S10 O19 -25.2(16) .
S9 N104 S10 O20 -158.9(12) .
S9 N104 S10 C10A 90.8(13) .
O18 S9 C9A F3E -100.8(19) .
O17 S9 C9A F3E 135.3(18) .
N104 S9 C9A F3E 24.7(19) .
O18 S9 C9A F2E 11.7(16) .
O17 S9 C9A F2E -112.2(15) .
N104 S9 C9A F2E 137.2(14) .
O18 S9 C9A F1E 125.3(19) .
O17 S9 C9A F1E 1(2) .
N104 S9 C9A F1E -109.2(19) .
O19 S10 C10A F6E 56.9(16) .
O20 S10 C10A F6E -178.8(15) .
N104 S10 C10A F6E -67.3(15) .
O19 S10 C10A F5E 173.9(15) .
O20 S10 C10A F5E -61.8(16) .
N104 S10 C10A F5E 49.7(16) .
O19 S10 C10A F4E -64.3(15) .
O20 S10 C10A F4E 60.0(15) .
N104 S10 C10A F4E 171.5(13) .
O20' S10' N204 S9' 10.2(18) .
O19' S10' N204 S9' 144.4(14) .
C10' S10' N204 S9' -107.0(14) .
O17' S9' N204 S10' 77.0(16) .
O18' S9' N204 S10' -66.4(17) .
C9' S9' N204 S10' 180.0(14) .
F3E' S9' N204 S10' 148.6(11) .
O20' S10' C10' F5E' 64.3(18) .
O19' S10' C10' F5E' -61.1(18) .
N204 S10' C10' F5E' -174.4(15) .
O20' S10' C10' F6E' -52.1(17) .
O19' S10' C10' F6E' -177.5(15) .
N204 S10' C10' F6E' 69.2(16) .
O20' S10' C10' F4E' -176.1(16) .
O19' S10' C10' F4E' 58.5(18) .
N204 S10' C10' F4E' -54.8(17) .
O17' S9' C9' F3E' -18.0(15) .
O18' S9' C9' F3E' 116.7(15) .
N204 S9' C9' F3E' -129.3(14) .
O17' S9' C9' F2E' -137.1(16) .
O18' S9' C9' F2E' -2.3(19) .
N204 S9' C9' F2E' 111.6(16) .
F3E' S9' C9' F2E' -119(2) .
O17' S9' C9' F1E' 99.7(16) .
O18' S9' C9' F1E' -125.6(17) .
N204 S9' C9' F1E' -11.6(16) .
F3E' S9' C9' F1E' 118(2) .
F2E' C9' F3E' S9' 101.3(16) .
F1E' C9' F3E' S9' -103.2(16) .
O24 S12 C12A F5F 74.5(18) .
O23 S12 C12A F5F -57.6(17) .
N105 S12 C12A F5F -167.8(15) .
O24 S12 C12A F6F -51.2(17) .
O23 S12 C12A F6F 176.7(14) .
N105 S12 C12A F6F 66.5(15) .
O24 S12 C12A F4F -170.6(15) .
O23 S12 C12A F4F 57.4(15) .
N105 S12 C12A F4F -52.8(15) .
O21 S11 N105 S12 64(2) .
O22 S11 N105 S12 -78(2) .
C11A S11 N105 S12 178.2(15) .
O24 S12 N105 S11 0(2) .
O23 S12 N105 S11 140.5(14) .
C12A S12 N105 S11 -115.4(15) .
O21 S11 C11A F1F 76(2) .
O22 S11 C11A F1F -157(2) .
N105 S11 C11A F1F -46(2) .
O21 S11 C11A F2F -171.8(19) .
O22 S11 C11A F2F -44(2) .
N105 S11 C11A F2F 67(2) .
O21 S11 C11A F3F -53(2) .
O22 S11 C11A F3F 75(2) .
N105 S11 C11A F3F -174(2) .
O22' S11' N205 S12' 158.0(19) .
O21' S11' N205 S12' -71(2) .
C11' S11' N205 S12' 41(2) .
O23' S12' N205 S11' -131.7(18) .
O24' S12' N205 S11' 11(3) .
C12' S12' N205 S11' 118.8(19) .
O23' S12' C12' F5F' 75(2) .
O24' S12' C12' F5F' -48(2) .
N205 S12' C12' F5F' -170.3(19) .
O23' S12' C12' F4F' -44(2) .
O24' S12' C12' F4F' -167.5(18) .
N205 S12' C12' F4F' 70.6(19) .
O23' S12' C12' F6F' -160.5(17) .
O24' S12' C12' F6F' 75.6(18) .
N205 S12' C12' F6F' -46.3(18) .
O22' S11' C11' F3F' -65(3) .
O21' S11' C11' F3F' 159(2) .
N205 S11' C11' F3F' 47(3) .
O22' S11' C11' F1F' -177(2) .
O21' S11' C11' F1F' 46(3) .
N205 S11' C11' F1F' -66(2) .
O22' S11' C11' F2F' 57(2) .
O21' S11' C11' F2F' -79(2) .
N205 S11' C11' F2F' 168(2) .
O28 S14 N106 S13 -29.1(19) .
O27 S14 N106 S13 -162.4(16) .
C14A S14 N106 S13 89.7(16) .
O26 S13 N106 S14 -27.5(19) .
O25 S13 N106 S14 -152.5(16) .
C13A S13 N106 S14 95.6(16) .
O28 S14 C14A F6G 60(2) .
O27 S14 C14A F6G -178(2) .
N106 S14 C14A F6G -67(2) .
O28 S14 C14A F4G -56(2) .
O27 S14 C14A F4G 66(2) .
N106 S14 C14A F4G 177.5(18) .
O28 S14 C14A F5G 177.1(18) .
O27 S14 C14A F5G -61(2) .
N106 S14 C14A F5G 50(2) .
O26 S13 C13A F3G -73(2) .
O25 S13 C13A F3G 54(2) .
N106 S13 C13A F3G 162(2) .
O26 S13 C13A F1G 173.2(19) .
O25 S13 C13A F1G -60(2) .
N106 S13 C13A F1G 48(2) .
O26 S13 C13A F2G 54(2) .
O25 S13 C13A F2G -179(2) .
N106 S13 C13A F2G -72(2) .
O26' S13' C13' F1G' -73(2) .
O25' S13' C13' F1G' 50(2) .
N206 S13' C13' F1G' 162.3(18) .
O26' S13' C13' F2G' 59(2) .
O25' S13' C13' F2G' -177.5(19) .
N206 S13' C13' F2G' -65(2) .
O26' S13' C13' F3G' 174.7(19) .
O25' S13' C13' F3G' -62(2) .
N206 S13' C13' F3G' 50(2) .
O26' S13' N206 S14' -41(2) .
O25' S13' N206 S14' -176.5(18) .
C13' S13' N206 S14' 75(2) .
O27' S14' N206 S13' -17(3) .
O28' S14' N206 S13' 130(2) .
C14' S14' N206 S13' -116(2) .
O27' S14' C14' F4G' 68(3) .
O28' S14' C14' F4G' -74(3) .
N206 S14' C14' F4G' 172(3) .
O27' S14' C14' F5G' -38(3) .
O28' S14' C14' F5G' 180(3) .
N206 S14' C14' F5G' 65(2) .
O27' S14' C14' F6G' -164(3) .
O28' S14' C14' F6G' 54(3) .
N206 S14' C14' F6G' -61(3) .
C306 C301 C302 C303 0.0 .
C301 C302 C303 C304 0.0 .
C302 C303 C304 C305 0.0 .
C303 C304 C305 C306 0.0 .
C304 C305 C306 C301 0.0 .
C302 C301 C306 C305 0.0 .
C312 C307 C308 C309 0.0 .
C307 C308 C309 C310 0.0 .
C308 C309 C310 C311 0.0 .
C309 C310 C311 C312 0.0 .
C310 C311 C312 C307 0.0 .
C308 C307 C312 C311 0.0 .
C318 C313 C314 C315 0.0 .
C313 C314 C315 C316 0.0 .
C314 C315 C316 C317 0.0 .
C315 C316 C317 C318 0.0 .
C316 C317 C318 C313 0.0 .
C314 C313 C318 C317 0.0 .
C418 C413 C414 C415 0.0 .
C413 C414 C415 C416 0.0 .
C414 C415 C416 C417 0.0 .
C415 C416 C417 C418 0.0 .
C416 C417 C418 C413 0.0 .
C414 C413 C418 C417 0.0 .
C324 C319 C320 C321 0.0 .
C319 C320 C321 C322 0.0 .
C320 C321 C322 C323 0.0 .
C321 C322 C323 C324 0.0 .
C322 C323 C324 C319 0.0 .
C320 C319 C324 C323 0.0 .
C424 C419 C420 C421 0.0 .
C419 C420 C421 C422 0.0 .
C420 C421 C422 C423 0.0 .
C421 C422 C423 C424 0.0 .
C422 C423 C424 C419 0.0 .
C420 C419 C424 C423 0.0 .
C330 C325 C326 C327 0.0 .
C325 C326 C327 C328 0.0 .
C326 C327 C328 C329 0.0 .
C327 C328 C329 C330 0.0 .
C328 C329 C330 C325 0.0 .
C326 C325 C330 C329 0.0 .
C336 C331 C332 C333 0.0 .
C331 C332 C333 C334 0.0 .
C332 C333 C334 C335 0.0 .
C333 C334 C335 C336 0.0 .
C334 C335 C336 C331 0.0 .
C332 C331 C336 C335 0.0 .
C436 C431 C432 C433 0.0 .
C431 C432 C433 C434 0.0 .
C432 C433 C434 C435 0.0 .
C433 C434 C435 C436 0.0 .
C434 C435 C436 C431 0.0 .
C432 C431 C436 C435 0.0 .
C342 C337 C338 C339 0.0 .
C337 C338 C339 C340 0.0 .
C338 C339 C340 C341 0.0 .
C339 C340 C341 C342 0.0 .
C340 C341 C342 C337 0.0 .
C338 C337 C342 C341 0.0 .
C345 C343 C344 C345 1.1(19) 3_565
C343 C345 C344 C343 -1.1(18) 3_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.457 0.193 51 13 ' '
2 0.011 0.543 0.807 51 13 ' '
3 0.080 0.628 0.046 21 1 ' '
4 0.131 0.033 0.827 83 20 ' '
5 0.141 0.444 0.542 122 27 ' '
6 0.144 0.100 0.592 7 0 ' '
7 0.359 0.944 0.958 122 27 ' '
8 0.369 0.533 0.673 83 20 ' '
9 0.356 0.600 0.908 7 0 ' '
10 0.420 0.128 0.454 21 1 ' '
11 0.489 0.043 0.693 51 13 ' '
12 0.511 0.957 0.307 51 13 ' '
13 0.580 0.872 0.546 21 1 ' '
14 0.631 0.467 0.327 83 20 ' '
15 0.641 0.056 0.042 122 27 ' '
16 0.644 0.400 0.092 7 0 ' '
17 0.859 0.556 0.458 122 27 ' '
18 0.869 0.967 0.173 83 20 ' '
19 0.856 0.900 0.408 7 0 ' '
20 0.920 0.372 0.954 21 1 ' '
