#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007324.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_7007324
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Kovalevsky, Andrey Y.'
'Saito, Gunzi'
'Otsuka, Akihiro'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Structural aspects of two-stage dimerization in an ionic C60 complex
 with bis(benzene)chromium: Cr(C6H6)2.C60.C6H4Cl2.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3716
_journal_page_last               3720
_journal_paper_doi               10.1039/b603685f
_journal_year                    2006
_chemical_formula_moiety         '(C60-)2, (C12 H12 CR1+)2, (C6 H4 Cl2)2'
_chemical_formula_sum            'C78 H16 Cl2 Cr'
_chemical_formula_weight         1075.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.973(3)
_cell_angle_beta                 112.455(2)
_cell_angle_gamma                86.799(3)
_cell_formula_units_Z            4
_cell_length_a                   15.6010(13)
_cell_length_b                   14.6619(12)
_cell_length_c                   19.7463(16)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_cell_volume                     4167.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58042
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         18432
_refine_ls_number_restraints     2712
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0986P)²+4.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                12675
_reflns_number_total             18432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603685f.txt
_cod_data_source_block           bz2CrC60C6H4Cl2at90K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C -0.03238(15) 0.02879(15) 0.01646(12) 0.0134(5) Uiso 0.50 1 d PD . 1
C102 C -0.0441(3) -0.0212(3) 0.0792(2) 0.0146(8) Uiso 0.50 1 d PD A 1
C103 C 0.0114(3) 0.0190(3) 0.1477(2) 0.0167(11) Uiso 0.50 1 d PD A 1
C104 C 0.0467(4) 0.1025(3) 0.1325(2) 0.0119(12) Uiso 0.50 1 d PD A 1
C105 C 0.0123(4) 0.1155(3) 0.0549(2) 0.0135(7) Uiso 0.50 1 d PD A 1
C106 C -0.1290(3) 0.0549(3) -0.0426(3) 0.0121(7) Uiso 0.50 1 d PD A 1
C107 C -0.1538(3) 0.1465(3) -0.0682(3) 0.0125(11) Uiso 0.50 1 d PD A 1
C108 C -0.2539(3) 0.1628(3) -0.0934(3) 0.0150(11) Uiso 0.50 1 d PD A 1
C109 C -0.2901(4) 0.0788(4) -0.0787(4) 0.018(3) Uiso 0.50 1 d PD A 1
C110 C -0.2105(3) 0.0138(4) -0.0457(3) 0.0144(14) Uiso 0.50 1 d PD A 1
C111 C -0.1250(3) -0.0610(3) 0.0735(2) 0.0161(11) Uiso 0.50 1 d PD A 1
C112 C -0.2106(3) -0.0464(3) 0.0089(2) 0.0158(11) Uiso 0.50 1 d PD A 1
C113 C -0.2864(3) -0.0392(3) 0.0334(2) 0.0157(11) Uiso 0.50 1 d PD A 1
C114 C -0.2499(3) -0.0533(3) 0.1119(2) 0.0176(11) Uiso 0.50 1 d PD A 1
C115 C -0.1499(3) -0.0670(3) 0.1368(3) 0.0149(12) Uiso 0.50 1 d PD A 1
C116 C -0.0098(3) 0.0126(3) 0.2098(3) 0.0154(11) Uiso 0.50 1 d PD A 1
C117 C -0.0925(3) -0.0317(3) 0.2038(3) 0.0171(12) Uiso 0.50 1 d PD A 1
C118 C -0.1325(3) 0.0194(3) 0.2495(3) 0.0174(12) Uiso 0.50 1 d PD A 1
C119 C -0.0743(3) 0.0948(3) 0.2836(3) 0.0200(12) Uiso 0.50 1 d PD A 1
C120 C 0.0018(3) 0.0898(3) 0.2593(3) 0.0156(11) Uiso 0.50 1 d PD A 1
C121 C 0.0596(6) 0.1759(3) 0.1804(3) 0.016(3) Uiso 0.50 1 d PD A 1
C122 C 0.0353(4) 0.1688(3) 0.2447(3) 0.0176(13) Uiso 0.50 1 d PD A 1
C123 C -0.0056(4) 0.2572(3) 0.2541(3) 0.0170(12) Uiso 0.50 1 d PD A 1
C124 C -0.0071(3) 0.3172(3) 0.1962(3) 0.0174(11) Uiso 0.50 1 d PD A 1
C125 C 0.0333(3) 0.2668(3) 0.1505(2) 0.0168(11) Uiso 0.50 1 d PD A 1
C126 C -0.0137(3) 0.2024(3) 0.0269(3) 0.0131(11) Uiso 0.50 1 d PD A 1
C127 C -0.0034(3) 0.2792(3) 0.0755(2) 0.0155(10) Uiso 0.50 1 d PD A 1
C128 C -0.0814(3) 0.3434(3) 0.0415(2) 0.0137(11) Uiso 0.50 1 d PD A 1
C129 C -0.1413(3) 0.3060(3) -0.0286(3) 0.0135(11) Uiso 0.50 1 d PD A 1
C130 C -0.0979(3) 0.2201(3) -0.0389(3) 0.0135(10) Uiso 0.50 1 d PD A 1
C131 C -0.3211(3) 0.3015(4) 0.1770(3) 0.0137(13) Uiso 0.50 1 d PD A 1
C132 C -0.3253(3) 0.3601(3) 0.1179(3) 0.0148(12) Uiso 0.50 1 d PD A 1
C133 C -0.3835(3) 0.3222(3) 0.0493(2) 0.0168(11) Uiso 0.50 1 d PD A 1
C134 C -0.4183(4) 0.2381(3) 0.0639(3) 0.0170(14) Uiso 0.50 1 d PD A 1
C135 C -0.3803(4) 0.2251(3) 0.1430(3) 0.0187(13) Uiso 0.50 1 d PD A 1
C136 C -0.2403(3) 0.2832(3) 0.2389(3) 0.0139(11) Uiso 0.50 1 d PD A 1
C137 C -0.2156(3) 0.1912(3) 0.2675(3) 0.0155(11) Uiso 0.50 1 d PD A 1
C138 C -0.1144(3) 0.1784(3) 0.2925(3) 0.0201(12) Uiso 0.50 1 d PD A 1
C139 C -0.0782(4) 0.2631(3) 0.2774(3) 0.0156(17) Uiso 0.50 1 d PD A 1
C140 C -0.1574(3) 0.3265(3) 0.2439(3) 0.0143(11) Uiso 0.50 1 d PD A 1
C141 C -0.2437(3) 0.4004(3) 0.1239(2) 0.0146(10) Uiso 0.50 1 d PD A 1
C142 C -0.1596(3) 0.3833(3) 0.1880(2) 0.0125(10) Uiso 0.50 1 d PD A 1
C143 C -0.0821(3) 0.3785(3) 0.1637(2) 0.0139(10) Uiso 0.50 1 d PD A 1
C144 C -0.1195(3) 0.3931(3) 0.0855(2) 0.0144(10) Uiso 0.50 1 d PD A 1
C145 C -0.2199(3) 0.4073(3) 0.0605(2) 0.0136(10) Uiso 0.50 1 d PD A 1
C146 C -0.3598(3) 0.3274(3) -0.0119(3) 0.0158(11) Uiso 0.50 1 d PD A 1
C147 C -0.2761(3) 0.3708(3) -0.0061(3) 0.0141(10) Uiso 0.50 1 d PD A 1
C148 C -0.2375(3) 0.3208(3) -0.0521(3) 0.0139(11) Uiso 0.50 1 d PD A 1
C149 C -0.2947(3) 0.2459(3) -0.0853(3) 0.0170(11) Uiso 0.50 1 d PD A 1
C150 C -0.3719(3) 0.2502(3) -0.0613(3) 0.0141(10) Uiso 0.50 1 d PD A 1
C151 C -0.4300(4) 0.1650(3) 0.0164(3) 0.0166(17) Uiso 0.50 1 d PD A 1
C152 C -0.4054(3) 0.1706(3) -0.0465(3) 0.0171(11) Uiso 0.50 1 d PD A 1
C153 C -0.3642(3) 0.0828(3) -0.0558(3) 0.0158(11) Uiso 0.50 1 d PD A 1
C154 C -0.3634(3) 0.0222(3) 0.0016(3) 0.0187(11) Uiso 0.50 1 d PD A 1
C155 C -0.4039(4) 0.0725(3) 0.0467(3) 0.0224(13) Uiso 0.50 1 d PD A 1
C156 C -0.3555(3) 0.1367(3) 0.1710(3) 0.0177(11) Uiso 0.50 1 d PD A 1
C157 C -0.3679(3) 0.0594(3) 0.1219(2) 0.0225(12) Uiso 0.50 1 d PD A 1
C158 C -0.2884(3) -0.0050(3) 0.1561(3) 0.0173(11) Uiso 0.50 1 d PD A 1
C159 C -0.2291(3) 0.0320(3) 0.2253(3) 0.0166(11) Uiso 0.50 1 d PD A 1
C160 C -0.2720(3) 0.1199(3) 0.2348(3) 0.0171(11) Uiso 0.50 1 d PD A 1
C201 C -0.03238(15) 0.02879(15) 0.01646(12) 0.0134(5) Uiso 0.50 1 d PD . 2
C202 C -0.1167(3) 0.0757(3) -0.0428(3) 0.0121(7) Uiso 0.50 1 d PD B 2
C203 C -0.1980(3) 0.0279(3) -0.0516(3) 0.0132(13) Uiso 0.50 1 d PD B 2
C204 C -0.1744(3) -0.0401(3) 0.0060(3) 0.0156(11) Uiso 0.50 1 d PD B 2
C205 C -0.0788(3) -0.0332(3) 0.0529(2) 0.0146(8) Uiso 0.50 1 d PD B 2
C206 C 0.0214(4) 0.0999(3) 0.0725(2) 0.0135(7) Uiso 0.50 1 d PD B 2
C207 C 0.0435(4) 0.0889(3) 0.1486(3) 0.0172(13) Uiso 0.50 1 d PD B 2
C208 C 0.0524(6) 0.1783(3) 0.1833(3) 0.016(3) Uiso 0.50 1 d PD B 2
C209 C 0.0283(4) 0.2456(3) 0.1243(3) 0.0187(12) Uiso 0.50 1 d PD B 2
C210 C 0.0077(4) 0.1944(3) 0.0562(3) 0.0164(11) Uiso 0.50 1 d PD B 2
C211 C -0.1271(3) 0.1690(3) -0.0568(3) 0.0121(11) Uiso 0.50 1 d PD B 2
C212 C -0.0616(3) 0.2311(3) -0.0080(3) 0.0170(11) Uiso 0.50 1 d PD B 2
C213 C -0.1138(3) 0.3142(3) -0.0041(3) 0.0138(11) Uiso 0.50 1 d PD B 2
C214 C -0.2097(3) 0.3048(3) -0.0513(3) 0.0143(11) Uiso 0.50 1 d PD B 2
C215 C -0.2185(3) 0.2142(3) -0.0838(3) 0.0158(11) Uiso 0.50 1 d PD B 2
C216 C -0.2869(4) 0.0694(4) -0.0798(4) 0.016(3) Uiso 0.50 1 d PD B 2
C217 C -0.2969(3) 0.1655(3) -0.0966(3) 0.0195(12) Uiso 0.50 1 d PD B 2
C218 C -0.3725(3) 0.2041(3) -0.0767(3) 0.0182(11) Uiso 0.50 1 d PD B 2
C219 C -0.4079(3) 0.1312(3) -0.0476(3) 0.0161(11) Uiso 0.50 1 d PD B 2
C220 C -0.3559(3) 0.0477(3) -0.0502(3) 0.0144(11) Uiso 0.50 1 d PD B 2
C221 C -0.2406(3) -0.0617(3) 0.0339(2) 0.0154(11) Uiso 0.50 1 d PD B 2
C222 C -0.3333(3) -0.0159(3) 0.0053(2) 0.0135(10) Uiso 0.50 1 d PD B 2
C223 C -0.3615(3) 0.0003(3) 0.0667(2) 0.0184(11) Uiso 0.50 1 d PD B 2
C224 C -0.2872(3) -0.0348(3) 0.1322(2) 0.0168(11) Uiso 0.50 1 d PD B 2
C225 C -0.2123(3) -0.0737(3) 0.1121(2) 0.0147(11) Uiso 0.50 1 d PD B 2
C226 C -0.0533(3) -0.0430(3) 0.1272(2) 0.0140(10) Uiso 0.50 1 d PD B 2
C227 C -0.1207(3) -0.0631(3) 0.1578(3) 0.0132(11) Uiso 0.50 1 d PD B 2
C228 C -0.0985(3) -0.0140(3) 0.2256(3) 0.0159(11) Uiso 0.50 1 d PD B 2
C229 C -0.0161(3) 0.0372(3) 0.2381(3) 0.0177(11) Uiso 0.50 1 d PD B 2
C230 C 0.0130(3) 0.0175(3) 0.1783(3) 0.0155(11) Uiso 0.50 1 d PD B 2
C231 C -0.3381(4) 0.2843(3) 0.1695(3) 0.0130(13) Uiso 0.50 1 d PD B 2
C232 C -0.2632(3) 0.2514(3) 0.2356(3) 0.0171(11) Uiso 0.50 1 d PD B 2
C233 C -0.1828(3) 0.3021(3) 0.2470(3) 0.0147(11) Uiso 0.50 1 d PD B 2
C234 C -0.2057(3) 0.3687(3) 0.1887(3) 0.0184(11) Uiso 0.50 1 d PD B 2
C235 C -0.3026(3) 0.3594(3) 0.1406(3) 0.0180(13) Uiso 0.50 1 d PD B 2
C236 C -0.4002(4) 0.2271(3) 0.1207(3) 0.0169(13) Uiso 0.50 1 d PD B 2
C237 C -0.4275(4) 0.2388(3) 0.0428(3) 0.0205(15) Uiso 0.50 1 d PD B 2
C238 C -0.4348(5) 0.1474(4) 0.0108(3) 0.0193(18) Uiso 0.50 1 d PD B 2
C239 C -0.4099(4) 0.0803(3) 0.0700(3) 0.0193(12) Uiso 0.50 1 d PD B 2
C240 C -0.3888(3) 0.1305(3) 0.1376(2) 0.0168(11) Uiso 0.50 1 d PD B 2
C241 C -0.2529(3) 0.1580(3) 0.2508(3) 0.0135(10) Uiso 0.50 1 d PD B 2
C242 C -0.3184(3) 0.0971(3) 0.2004(3) 0.0171(11) Uiso 0.50 1 d PD B 2
C243 C -0.2656(3) 0.0126(3) 0.1975(3) 0.0134(10) Uiso 0.50 1 d PD B 2
C244 C -0.1708(3) 0.0221(3) 0.2454(3) 0.0127(10) Uiso 0.50 1 d PD B 2
C245 C -0.1622(3) 0.1115(3) 0.2798(3) 0.0196(11) Uiso 0.50 1 d PD B 2
C246 C -0.0949(4) 0.2569(3) 0.2747(4) 0.0183(18) Uiso 0.50 1 d PD B 2
C247 C -0.0837(3) 0.1602(3) 0.2910(3) 0.0182(12) Uiso 0.50 1 d PD B 2
C248 C -0.0092(3) 0.1232(3) 0.2705(3) 0.0209(12) Uiso 0.50 1 d PD B 2
C249 C 0.0258(4) 0.1957(3) 0.2415(3) 0.0158(13) Uiso 0.50 1 d PD B 2
C250 C -0.0262(4) 0.2796(3) 0.2448(3) 0.0204(14) Uiso 0.50 1 d PD B 2
C251 C -0.1402(3) 0.3884(3) 0.1602(2) 0.0185(11) Uiso 0.50 1 d PD B 2
C252 C -0.0495(3) 0.3429(3) 0.1882(2) 0.0156(11) Uiso 0.50 1 d PD B 2
C253 C -0.0212(3) 0.3259(3) 0.1272(2) 0.0209(12) Uiso 0.50 1 d PD B 2
C254 C -0.0942(3) 0.3627(3) 0.0614(2) 0.0191(12) Uiso 0.50 1 d PD B 2
C255 C -0.1686(3) 0.4007(3) 0.0811(2) 0.0150(11) Uiso 0.50 1 d PD B 2
C256 C -0.3288(3) 0.3698(3) 0.0655(2) 0.0184(11) Uiso 0.50 1 d PD B 2
C257 C -0.2605(3) 0.3920(3) 0.0355(3) 0.0157(11) Uiso 0.50 1 d PD B 2
C258 C -0.2825(3) 0.3419(3) -0.0329(3) 0.0173(11) Uiso 0.50 1 d PD B 2
C259 C -0.3635(3) 0.2908(3) -0.0451(3) 0.0159(11) Uiso 0.50 1 d PD B 2
C260 C -0.3924(3) 0.3092(3) 0.0162(3) 0.0196(12) Uiso 0.50 1 d PD B 2
C301 C 0.54991(16) 0.47497(15) 0.51787(12) 0.0143(5) Uiso 0.50 1 d PD . 1
C302 C 0.5493(6) 0.3749(3) 0.4952(4) 0.0148(5) Uiso 0.50 1 d PD C 1
C303 C 0.5932(3) 0.3635(3) 0.4433(3) 0.0155(12) Uiso 0.50 1 d PD C 1
C304 C 0.6366(3) 0.4473(3) 0.4401(3) 0.0140(11) Uiso 0.50 1 d PD C 1
C305 C 0.6206(4) 0.5112(4) 0.4906(3) 0.0127(6) Uiso 0.50 1 d PD C 1
C306 C 0.5873(4) 0.4812(4) 0.6020(2) 0.0131(6) Uiso 0.50 1 d PD C 1
C307 C 0.6607(3) 0.5377(4) 0.6418(3) 0.0153(15) Uiso 0.50 1 d PD C 1
C308 C 0.7094(3) 0.4989(4) 0.7145(3) 0.018(2) Uiso 0.50 1 d PD C 1
C309 C 0.6653(3) 0.4149(3) 0.7182(3) 0.0189(12) Uiso 0.50 1 d PD C 1
C310 C 0.5917(3) 0.4043(3) 0.6461(2) 0.0142(10) Uiso 0.50 1 d PD C 1
C311 C 0.5540(4) 0.3017(3) 0.5405(3) 0.0142(12) Uiso 0.50 1 d PD C 1
C312 C 0.5724(3) 0.3160(3) 0.6181(2) 0.0152(10) Uiso 0.50 1 d PD C 1
C313 C 0.6303(3) 0.2385(3) 0.6574(2) 0.0163(11) Uiso 0.50 1 d PD C 1
C314 C 0.6455(3) 0.1758(3) 0.6056(2) 0.0174(11) Uiso 0.50 1 d PD C 1
C315 C 0.5980(3) 0.2148(3) 0.5327(2) 0.0142(10) Uiso 0.50 1 d PD C 1
C316 C 0.6341(3) 0.2796(3) 0.4340(3) 0.0188(11) Uiso 0.50 1 d PD C 1
C317 C 0.6362(3) 0.2037(3) 0.4799(3) 0.0158(11) Uiso 0.50 1 d PD C 1
C318 C 0.7260(3) 0.1540(3) 0.4976(3) 0.0207(12) Uiso 0.50 1 d PD C 1
C319 C 0.7784(3) 0.1992(4) 0.4620(3) 0.0177(15) Uiso 0.50 1 d PD C 1
C320 C 0.7212(3) 0.2766(3) 0.4225(3) 0.0187(11) Uiso 0.50 1 d PD C 1
C321 C 0.7191(3) 0.4446(3) 0.4286(3) 0.0208(12) Uiso 0.50 1 d PD C 1
C322 C 0.7622(3) 0.3561(3) 0.4192(3) 0.0168(12) Uiso 0.50 1 d PD C 1
C323 C 0.8625(3) 0.3626(3) 0.4569(3) 0.0196(12) Uiso 0.50 1 d PD C 1
C324 C 0.8795(3) 0.4531(3) 0.4876(3) 0.0210(13) Uiso 0.50 1 d PD C 1
C325 C 0.7910(3) 0.5039(3) 0.4698(3) 0.0181(11) Uiso 0.50 1 d PD C 1
C326 C 0.6911(3) 0.5649(4) 0.5316(3) 0.0163(17) Uiso 0.50 1 d PD C 1
C327 C 0.7774(4) 0.5629(5) 0.5205(3) 0.017(4) Uiso 0.50 1 d PD C 1
C328 C 0.8507(3) 0.5765(4) 0.5913(3) 0.0180(12) Uiso 0.50 1 d PD C 1
C329 C 0.8097(3) 0.5874(4) 0.6464(2) 0.0190(12) Uiso 0.50 1 d PD C 1
C330 C 0.7104(3) 0.5852(4) 0.6088(3) 0.0159(17) Uiso 0.50 1 d PD C 1
C331 C 1.0129(4) 0.2401(3) 0.6858(3) 0.0120(16) Uiso 0.50 1 d PD C 1
C332 C 1.0299(4) 0.3294(3) 0.7183(3) 0.0193(16) Uiso 0.50 1 d PD C 1
C333 C 0.9891(4) 0.3395(3) 0.7722(3) 0.0180(12) Uiso 0.50 1 d PD C 1
C334 C 0.9452(3) 0.2564(3) 0.7751(3) 0.0132(10) Uiso 0.50 1 d PD C 1
C335 C 0.9600(4) 0.1942(4) 0.7219(3) 0.0174(13) Uiso 0.50 1 d PD C 1
C336 C 0.9929(4) 0.2231(3) 0.6119(3) 0.0141(17) Uiso 0.50 1 d PD C 1
C337 C 0.9208(3) 0.1627(3) 0.5704(3) 0.0173(13) Uiso 0.50 1 d PD C 1
C338 C 0.8736(3) 0.2036(4) 0.4976(3) 0.0209(16) Uiso 0.50 1 d PD C 1
C339 C 0.9172(3) 0.2891(3) 0.4950(3) 0.0207(12) Uiso 0.50 1 d PD C 1
C340 C 0.9910(4) 0.2997(3) 0.5661(3) 0.0155(13) Uiso 0.50 1 d PD C 1
C341 C 1.0272(4) 0.4023(3) 0.6727(2) 0.0187(11) Uiso 0.50 1 d PD C 1
C342 C 1.0073(3) 0.3866(3) 0.5955(2) 0.0195(11) Uiso 0.50 1 d PD C 1
C343 C 0.9500(3) 0.4656(3) 0.5554(2) 0.0173(11) Uiso 0.50 1 d PD C 1
C344 C 0.9362(3) 0.5278(3) 0.6077(2) 0.0197(12) Uiso 0.50 1 d PD C 1
C345 C 0.9843(3) 0.4894(3) 0.6805(2) 0.0159(11) Uiso 0.50 1 d PD C 1
C346 C 0.9474(3) 0.4235(3) 0.7790(3) 0.0199(12) Uiso 0.50 1 d PD C 1
C347 C 0.9445(3) 0.4998(3) 0.7326(3) 0.0200(12) Uiso 0.50 1 d PD C 1
C348 C 0.8564(3) 0.5497(3) 0.7162(3) 0.0198(12) Uiso 0.50 1 d PD C 1
C349 C 0.8037(3) 0.5032(4) 0.7497(3) 0.0170(13) Uiso 0.50 1 d PD C 1
C350 C 0.8611(3) 0.4265(3) 0.7911(3) 0.0186(11) Uiso 0.50 1 d PD C 1
C351 C 0.8628(3) 0.2593(3) 0.7864(3) 0.0219(12) Uiso 0.50 1 d PD C 1
C352 C 0.8195(3) 0.3464(3) 0.7930(3) 0.0163(11) Uiso 0.50 1 d PD C 1
C353 C 0.7198(3) 0.3403(3) 0.7565(3) 0.0182(11) Uiso 0.50 1 d PD C 1
C354 C 0.7021(3) 0.2496(3) 0.7259(3) 0.0159(11) Uiso 0.50 1 d PD C 1
C355 C 0.7901(3) 0.1997(3) 0.7434(3) 0.0178(11) Uiso 0.50 1 d PD C 1
C356 C 0.8911(3) 0.1366(4) 0.6817(3) 0.0176(12) Uiso 0.50 1 d PD C 1
C357 C 0.8045(3) 0.1400(4) 0.6933(3) 0.0153(13) Uiso 0.50 1 d PD C 1
C358 C 0.7302(3) 0.1261(4) 0.6220(3) 0.0187(18) Uiso 0.50 1 d PD C 1
C359 C 0.7708(3) 0.1158(4) 0.5675(2) 0.0199(12) Uiso 0.50 1 d PD C 1
C360 C 0.8709(3) 0.1209(4) 0.6055(3) 0.0172(12) Uiso 0.50 1 d PD C 1
C401 C 0.54991(16) 0.47497(15) 0.51787(12) 0.0143(5) Uiso 0.50 1 d PD . 2
C402 C 0.5850(4) 0.4682(4) 0.6008(2) 0.0131(6) Uiso 0.50 1 d PD D 2
C403 C 0.5769(3) 0.3770(3) 0.6223(2) 0.0134(10) Uiso 0.50 1 d PD D 2
C404 C 0.5526(4) 0.3196(3) 0.5578(3) 0.0135(12) Uiso 0.50 1 d PD D 2
C405 C 0.5476(6) 0.3741(3) 0.4966(4) 0.0148(5) Uiso 0.50 1 d PD D 2
C406 C 0.6216(4) 0.5209(4) 0.4954(3) 0.0127(6) Uiso 0.50 1 d PD D 2
C407 C 0.6555(3) 0.4784(3) 0.4443(3) 0.0105(10) Uiso 0.50 1 d PD D 2
C408 C 0.7483(3) 0.5079(3) 0.4591(3) 0.0143(11) Uiso 0.50 1 d PD D 2
C409 C 0.7720(4) 0.5674(5) 0.5228(3) 0.017(4) Uiso 0.50 1 d PD D 2
C410 C 0.6927(3) 0.5724(4) 0.5453(3) 0.0124(16) Uiso 0.50 1 d PD D 2
C411 C 0.6552(3) 0.5194(4) 0.6477(3) 0.0115(14) Uiso 0.50 1 d PD D 2
C412 C 0.7088(3) 0.5768(4) 0.6204(3) 0.0169(18) Uiso 0.50 1 d PD D 2
C413 C 0.8035(3) 0.5712(3) 0.6730(3) 0.0173(11) Uiso 0.50 1 d PD D 2
C414 C 0.8083(3) 0.5164(4) 0.7347(3) 0.0180(14) Uiso 0.50 1 d PD D 2
C415 C 0.7156(3) 0.4838(4) 0.7187(3) 0.018(2) Uiso 0.50 1 d PD D 2
C416 C 0.6331(3) 0.3423(3) 0.6912(3) 0.0198(12) Uiso 0.50 1 d PD D 2
C417 C 0.7043(3) 0.3970(3) 0.7401(3) 0.0180(11) Uiso 0.50 1 d PD D 2
C418 C 0.7849(3) 0.3357(3) 0.7783(3) 0.0158(11) Uiso 0.50 1 d PD D 2
C419 C 0.7631(3) 0.2434(3) 0.7513(3) 0.0178(11) Uiso 0.50 1 d PD D 2
C420 C 0.6690(3) 0.2474(3) 0.6977(3) 0.0156(11) Uiso 0.50 1 d PD D 2
C421 C 0.5852(3) 0.2285(3) 0.5645(2) 0.0171(11) Uiso 0.50 1 d PD D 2
C422 C 0.6462(3) 0.1929(3) 0.6368(2) 0.0154(11) Uiso 0.50 1 d PD D 2
C423 C 0.7160(4) 0.1314(4) 0.6257(3) 0.0184(18) Uiso 0.50 1 d PD D 2
C424 C 0.6987(3) 0.1294(3) 0.5485(2) 0.0197(11) Uiso 0.50 1 d PD D 2
C425 C 0.6180(3) 0.1901(3) 0.5105(2) 0.0169(11) Uiso 0.50 1 d PD D 2
C426 C 0.5798(3) 0.3368(3) 0.4458(3) 0.0125(11) Uiso 0.50 1 d PD D 2
C427 C 0.6163(3) 0.2434(3) 0.4528(3) 0.0146(10) Uiso 0.50 1 d PD D 2
C428 C 0.6930(3) 0.2391(3) 0.4289(3) 0.0174(11) Uiso 0.50 1 d PD D 2
C429 C 0.7049(3) 0.3306(3) 0.4070(3) 0.0167(11) Uiso 0.50 1 d PD D 2
C430 C 0.6329(3) 0.3909(3) 0.4151(3) 0.0133(10) Uiso 0.50 1 d PD D 2
C431 C 1.0077(4) 0.2271(4) 0.6757(3) 0.0180(18) Uiso 0.50 1 d PD D 2
C432 C 0.9921(4) 0.2287(4) 0.5988(3) 0.0173(18) Uiso 0.50 1 d PD D 2
C433 C 1.0039(4) 0.3191(3) 0.5776(2) 0.0144(13) Uiso 0.50 1 d PD D 2
C434 C 1.0271(3) 0.3767(3) 0.6417(2) 0.0152(11) Uiso 0.50 1 d PD D 2
C435 C 1.0312(4) 0.3204(3) 0.7032(3) 0.0138(14) Uiso 0.50 1 d PD D 2
C436 C 0.9557(3) 0.1767(3) 0.7038(3) 0.0150(12) Uiso 0.50 1 d PD D 2
C437 C 0.9237(3) 0.2166(3) 0.7580(3) 0.0146(10) Uiso 0.50 1 d PD D 2
C438 C 0.8302(3) 0.1857(3) 0.7409(3) 0.0179(11) Uiso 0.50 1 d PD D 2
C439 C 0.8059(3) 0.1269(4) 0.6763(3) 0.0148(13) Uiso 0.50 1 d PD D 2
C440 C 0.8841(3) 0.1229(3) 0.6536(3) 0.0143(11) Uiso 0.50 1 d PD D 2
C441 C 0.9225(3) 0.1757(3) 0.5511(3) 0.0142(12) Uiso 0.50 1 d PD D 2
C442 C 0.8681(3) 0.1220(3) 0.5797(3) 0.0158(12) Uiso 0.50 1 d PD D 2
C443 C 0.7727(3) 0.1251(3) 0.5257(3) 0.0196(11) Uiso 0.50 1 d PD D 2
C444 C 0.7696(3) 0.1793(4) 0.4650(3) 0.0172(14) Uiso 0.50 1 d PD D 2
C445 C 0.8623(3) 0.2108(3) 0.4802(3) 0.0180(15) Uiso 0.50 1 d PD D 2
C446 C 0.9451(3) 0.3524(3) 0.5088(2) 0.0164(11) Uiso 0.50 1 d PD D 2
C447 C 0.8731(3) 0.2982(3) 0.4591(3) 0.0172(11) Uiso 0.50 1 d PD D 2
C448 C 0.7941(3) 0.3596(3) 0.4220(3) 0.0169(12) Uiso 0.50 1 d PD D 2
C449 C 0.8155(3) 0.4505(3) 0.4492(3) 0.0169(11) Uiso 0.50 1 d PD D 2
C450 C 0.9103(3) 0.4475(3) 0.5027(3) 0.0163(12) Uiso 0.50 1 d PD D 2
C451 C 0.9930(3) 0.4670(3) 0.6347(2) 0.0172(11) Uiso 0.50 1 d PD D 2
C452 C 0.9334(3) 0.5025(3) 0.5641(2) 0.0131(10) Uiso 0.50 1 d PD D 2
C453 C 0.8626(3) 0.5631(3) 0.5742(2) 0.0156(12) Uiso 0.50 1 d PD D 2
C454 C 0.8797(3) 0.5663(3) 0.6516(2) 0.0167(11) Uiso 0.50 1 d PD D 2
C455 C 0.9592(3) 0.5053(3) 0.6893(2) 0.0150(11) Uiso 0.50 1 d PD D 2
C456 C 0.9994(3) 0.3583(3) 0.7551(3) 0.0134(11) Uiso 0.50 1 d PD D 2
C457 C 0.9631(3) 0.4528(3) 0.7480(3) 0.0157(11) Uiso 0.50 1 d PD D 2
C458 C 0.8851(3) 0.4571(3) 0.7715(3) 0.0167(11) Uiso 0.50 1 d PD D 2
C459 C 0.8733(3) 0.3661(3) 0.7925(3) 0.0176(11) Uiso 0.50 1 d PD D 2
C460 C 0.9450(3) 0.3053(3) 0.7827(3) 0.0139(10) Uiso 0.50 1 d PD D 2
Cr1 Cr 0.36743(3) 0.13790(3) 0.26357(2) 0.01363(11) Uani 1 1 d D . .
C1 C 0.28186(10) 0.21058(13) 0.16625(9) 0.0296(8) Uani 1 1 d GD . .
H1 H 0.2184 0.2052 0.1355 0.036 Uiso 1 1 calc R . .
C2 C 0.30602(12) 0.27078(11) 0.22492(11) 0.0309(8) Uani 1 1 d GD . .
H2 H 0.2591 0.3065 0.2343 0.037 Uiso 1 1 calc R . .
C3 C 0.39886(14) 0.27872(11) 0.26985(9) 0.0334(8) Uani 1 1 d GD . .
H3 H 0.4154 0.3199 0.3099 0.040 Uiso 1 1 calc R . .
C4 C 0.46754(10) 0.22645(13) 0.25611(10) 0.0324(8) Uani 1 1 d GD . .
H4 H 0.5310 0.2319 0.2868 0.039 Uiso 1 1 calc R . .
C5 C 0.44338(12) 0.16625(12) 0.19744(10) 0.0319(8) Uani 1 1 d GD . .
H5 H 0.4903 0.1305 0.1880 0.038 Uiso 1 1 calc R . .
C6 C 0.35054(14) 0.15832(12) 0.15251(8) 0.0291(7) Uani 1 1 d GD . .
H6 H 0.3340 0.1172 0.1124 0.035 Uiso 1 1 calc R . .
C7 C 0.26874(9) 0.04701(13) 0.27025(9) 0.0277(7) Uani 1 1 d GD . .
H7 H 0.2062 0.0393 0.2383 0.033 Uiso 1 1 calc R . .
C8 C 0.28856(11) 0.10925(12) 0.32741(10) 0.0321(8) Uani 1 1 d GD . .
H8 H 0.2395 0.1441 0.3346 0.039 Uiso 1 1 calc R . .
C9 C 0.38011(13) 0.12049(12) 0.37408(8) 0.0304(7) Uani 1 1 d GD . .
H9 H 0.3937 0.1630 0.4131 0.036 Uiso 1 1 calc R . .
C10 C 0.45183(9) 0.06950(12) 0.36361(8) 0.0238(6) Uani 1 1 d GD . .
H10 H 0.5144 0.0772 0.3955 0.029 Uiso 1 1 calc R . .
C11 C 0.43201(10) 0.00726(10) 0.30645(10) 0.0223(6) Uani 1 1 d GD . .
H11 H 0.4810 -0.0276 0.2993 0.027 Uiso 1 1 calc R . .
C12 C 0.34046(12) -0.00398(10) 0.25977(9) 0.0248(7) Uani 1 1 d GD . .
H12 H 0.3269 -0.0465 0.2207 0.030 Uiso 1 1 calc R . .
Cr2A Cr 0.3452(2) 0.3393(2) 0.75353(19) 0.0170(6) Uani 0.384(7) 1 d PDU E 1
C13A C 0.3855(4) 0.2931(4) 0.6663(3) 0.0246(11) Uani 0.384(7) 1 d PGDU E 1
H13A H 0.4125 0.3244 0.6383 0.030 Uiso 0.384(7) 1 calc PR E 1
C14A C 0.4420(3) 0.2477(4) 0.7304(4) 0.0254(12) Uani 0.384(7) 1 d PGDU E 1
H14A H 0.5076 0.2481 0.7463 0.030 Uiso 0.384(7) 1 calc PR E 1
C15A C 0.4024(4) 0.2018(3) 0.7714(3) 0.0264(12) Uani 0.384(7) 1 d PGDU E 1
H15A H 0.4411 0.1708 0.8152 0.032 Uiso 0.384(7) 1 calc PR E 1
C16A C 0.3064(4) 0.2013(2) 0.7482(3) 0.0259(10) Uani 0.384(7) 1 d PGDU E 1
H16A H 0.2794 0.1699 0.7762 0.031 Uiso 0.384(7) 1 calc PR E 1
C17A C 0.2499(3) 0.2467(3) 0.6841(3) 0.0220(10) Uani 0.384(7) 1 d PGDU E 1
H17A H 0.1842 0.2463 0.6683 0.026 Uiso 0.384(7) 1 calc PR E 1
C18A C 0.2894(4) 0.2925(3) 0.6432(2) 0.0200(10) Uani 0.384(7) 1 d PGDU E 1
H18A H 0.2508 0.3235 0.5994 0.024 Uiso 0.384(7) 1 calc PR E 1
C19A C 0.3811(5) 0.4783(3) 0.7578(3) 0.0207(11) Uani 0.384(7) 1 d PGDU E 1
H19A H 0.4057 0.5105 0.7286 0.025 Uiso 0.384(7) 1 calc PR E 1
C20A C 0.4406(3) 0.4332(4) 0.8210(3) 0.0249(11) Uani 0.384(7) 1 d PGDU E 1
H20A H 0.5060 0.4345 0.8350 0.030 Uiso 0.384(7) 1 calc PR E 1
C21A C 0.4046(4) 0.3860(4) 0.8638(2) 0.0246(10) Uani 0.384(7) 1 d PGDU E 1
H21A H 0.4453 0.3552 0.9070 0.029 Uiso 0.384(7) 1 calc PR E 1
C22A C 0.3090(5) 0.3840(4) 0.8433(3) 0.0235(10) Uani 0.384(7) 1 d PGDU E 1
H22A H 0.2844 0.3518 0.8726 0.028 Uiso 0.384(7) 1 calc PR E 1
C23A C 0.2495(3) 0.4291(4) 0.7802(3) 0.0190(11) Uani 0.384(7) 1 d PGDU E 1
H23A H 0.1841 0.4278 0.7662 0.023 Uiso 0.384(7) 1 calc PR E 1
C24A C 0.2855(4) 0.4763(3) 0.7374(3) 0.0173(11) Uani 0.384(7) 1 d PGDU E 1
H24A H 0.2448 0.5071 0.6942 0.021 Uiso 0.384(7) 1 calc PR E 1
Cr2B Cr 0.35655(15) 0.33562(12) 0.76117(11) 0.0154(4) Uani 0.616(7) 1 d PDU E 2
C13B C 0.4117(3) 0.2654(3) 0.6899(2) 0.0248(9) Uani 0.616(7) 1 d PGDU E 2
H13B H 0.4529 0.2845 0.6685 0.030 Uiso 0.616(7) 1 calc PR E 2
C14B C 0.44671(18) 0.2219(2) 0.7578(2) 0.0235(9) Uani 0.616(7) 1 d PGDU E 2
H14B H 0.5119 0.2113 0.7828 0.028 Uiso 0.616(7) 1 calc PR E 2
C15B C 0.3864(3) 0.19400(16) 0.7892(2) 0.0251(9) Uani 0.616(7) 1 d PGDU E 2
H15B H 0.4104 0.1643 0.8356 0.030 Uiso 0.616(7) 1 calc PR E 2
C16B C 0.2911(2) 0.2095(2) 0.7527(2) 0.0276(8) Uani 0.616(7) 1 d PGDU E 2
H16B H 0.2499 0.1905 0.7741 0.033 Uiso 0.616(7) 1 calc PR E 2
C17B C 0.25606(19) 0.2530(2) 0.6848(2) 0.0279(8) Uani 0.616(7) 1 d PGDU E 2
H17B H 0.1909 0.2636 0.6598 0.033 Uiso 0.616(7) 1 calc PR E 2
C18B C 0.3163(3) 0.2809(2) 0.65341(15) 0.0272(9) Uani 0.616(7) 1 d PGDU E 2
H18B H 0.2924 0.3106 0.6070 0.033 Uiso 0.616(7) 1 calc PR E 2
C19B C 0.4187(3) 0.46329(19) 0.76795(19) 0.0231(9) Uani 0.616(7) 1 d PGDU E 2
H19B H 0.4575 0.4837 0.7448 0.028 Uiso 0.616(7) 1 calc PR E 2
C20B C 0.4577(2) 0.4193(2) 0.83551(18) 0.0232(8) Uani 0.616(7) 1 d PGDU E 2
H20B H 0.5232 0.4095 0.8585 0.028 Uiso 0.616(7) 1 calc PR E 2
C21B C 0.4009(3) 0.3895(2) 0.86944(12) 0.0232(8) Uani 0.616(7) 1 d PGDU E 2
H21B H 0.4276 0.3594 0.9156 0.028 Uiso 0.616(7) 1 calc PR E 2
C22B C 0.3050(3) 0.4037(3) 0.83581(19) 0.0251(9) Uani 0.616(7) 1 d PGDU E 2
H22B H 0.2662 0.3833 0.8590 0.030 Uiso 0.616(7) 1 calc PR E 2
C23B C 0.2660(2) 0.4477(2) 0.7682(2) 0.0234(9) Uani 0.616(7) 1 d PGDU E 2
H23B H 0.2005 0.4575 0.7453 0.028 Uiso 0.616(7) 1 calc PR E 2
C24B C 0.3228(3) 0.47753(16) 0.73432(15) 0.0217(9) Uani 0.616(7) 1 d PGDU E 2
H24B H 0.2961 0.5076 0.6881 0.026 Uiso 0.616(7) 1 calc PR E 2
Cl1S Cl 0.34408(5) 0.25680(5) 0.99096(5) 0.02746(17) Uani 1 1 d D . .
Cl2S Cl 0.40350(6) 0.40478(6) 1.11449(5) 0.0382(2) Uani 1 1 d D . .
C1S C 0.26120(9) 0.32668(11) 1.00750(10) 0.0202(6) Uani 1 1 d GD . .
C2S C 0.16758(11) 0.31710(12) 0.96575(9) 0.0240(6) Uani 1 1 d GD . .
H2S H 0.1494 0.2736 0.9273 0.029 Uiso 1 1 calc R . .
C3S C 0.10054(8) 0.37110(14) 0.98028(11) 0.0292(7) Uani 1 1 d GD . .
H3S H 0.0365 0.3645 0.9517 0.035 Uiso 1 1 calc R . .
C4S C 0.12712(11) 0.43468(13) 1.03656(11) 0.0305(7) Uani 1 1 d GD . .
H4S H 0.0813 0.4716 1.0465 0.037 Uiso 1 1 calc R . .
C5S C 0.22075(12) 0.44426(12) 1.07831(10) 0.0284(7) Uani 1 1 d GD . .
H5S H 0.2389 0.4877 1.1168 0.034 Uiso 1 1 calc R . .
C6S C 0.28779(9) 0.39026(12) 1.06379(9) 0.0223(6) Uani 1 1 d GD . .
Cl3S Cl 0.3913(7) 0.1269(15) 0.5513(12) 0.0245(12) Uani 0.42(3) 1 d PDU F 1
Cl4S Cl 0.3224(7) -0.0013(10) 0.6448(7) 0.0214(11) Uani 0.42(3) 1 d PDU F 1
C7S C 0.2741(6) 0.1189(11) 0.5317(8) 0.0181(7) Uani 0.42(3) 1 d PGDU F 1
C8S C 0.2096(8) 0.1701(9) 0.4743(6) 0.0226(16) Uani 0.42(3) 1 d PGDU F 1
H8S H 0.2302 0.2101 0.4470 0.027 Uiso 0.42(3) 1 calc PR F 1
C9S C 0.1152(8) 0.1626(9) 0.4569(5) 0.0235(19) Uani 0.42(3) 1 d PGDU F 1
H9S H 0.0711 0.1976 0.4177 0.028 Uiso 0.42(3) 1 calc PR F 1
C10S C 0.0851(6) 0.1041(9) 0.4969(7) 0.0247(18) Uani 0.42(3) 1 d PGDU F 1
H10S H 0.0206 0.0990 0.4851 0.030 Uiso 0.42(3) 1 calc PR F 1
C11S C 0.1496(6) 0.0529(10) 0.5543(8) 0.0220(15) Uani 0.42(3) 1 d PGDU F 1
H11S H 0.1291 0.0129 0.5817 0.026 Uiso 0.42(3) 1 calc PR F 1
C12S C 0.2441(6) 0.0603(11) 0.5717(8) 0.0191(7) Uani 0.42(3) 1 d PGDU F 1
Cl5S Cl 0.4048(5) 0.1260(10) 0.5573(8) 0.0211(8) Uani 0.58(3) 1 d PDU F 2
Cl6S Cl 0.3118(6) 0.0041(8) 0.6380(6) 0.0265(10) Uani 0.58(3) 1 d PDU F 2
C13S C 0.2854(4) 0.1282(8) 0.5306(5) 0.0181(7) Uani 0.58(3) 1 d PGDU F 2
C14S C 0.2299(6) 0.1857(7) 0.4736(4) 0.0206(13) Uani 0.58(3) 1 d PGDU F 2
H14S H 0.2577 0.2251 0.4511 0.025 Uiso 0.58(3) 1 calc PR F 2
C15S C 0.1337(6) 0.1854(7) 0.4495(4) 0.0235(16) Uani 0.58(3) 1 d PGDU F 2
H15S H 0.0958 0.2246 0.4105 0.028 Uiso 0.58(3) 1 calc PR F 2
C16S C 0.0931(4) 0.1277(8) 0.4823(5) 0.0236(17) Uani 0.58(3) 1 d PGDU F 2
H16S H 0.0274 0.1275 0.4658 0.028 Uiso 0.58(3) 1 calc PR F 2
C17S C 0.1486(4) 0.0703(8) 0.5393(6) 0.0245(13) Uani 0.58(3) 1 d PGDU F 2
H17S H 0.1208 0.0308 0.5618 0.029 Uiso 0.58(3) 1 calc PR F 2
C18S C 0.2448(4) 0.0706(8) 0.5635(6) 0.0191(7) Uani 0.58(3) 1 d PGDU F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
C102 C101 C105 101.3(3) . . ?
C102 C101 C106 109.4(3) . . ?
C105 C101 C106 109.1(3) . . ?
C102 C101 C101 112.2(3) . 2 ?
C105 C101 C101 112.1(3) . 2 ?
C106 C101 C101 112.2(3) . 2 ?
C111 C102 C103 118.7(4) . . ?
C111 C102 C101 123.9(4) . . ?
C103 C102 C101 109.5(3) . . ?
C116 C103 C102 121.9(4) . . ?
C116 C103 C104 120.1(4) . . ?
C102 C103 C104 108.4(4) . . ?
C121 C104 C105 121.7(4) . . ?
C121 C104 C103 119.7(4) . . ?
C105 C104 C103 108.6(4) . . ?
C126 C105 C104 118.9(4) . . ?
C126 C105 C101 124.8(4) . . ?
C104 C105 C101 109.5(3) . . ?
C110 C106 C107 108.1(4) . . ?
C110 C106 C101 122.2(4) . . ?
C107 C106 C101 121.0(3) . . ?
C130 C107 C106 123.9(4) . . ?
C130 C107 C108 118.0(4) . . ?
C106 C107 C108 109.6(4) . . ?
C149 C108 C107 122.5(4) . . ?
C149 C108 C109 119.4(4) . . ?
C107 C108 C109 106.3(4) . . ?
C153 C109 C108 120.2(5) . . ?
C153 C109 C110 121.0(5) . . ?
C108 C109 C110 107.1(4) . . ?
C112 C110 C106 122.4(4) . . ?
C112 C110 C109 119.0(4) . . ?
C106 C110 C109 108.7(4) . . ?
C102 C111 C115 120.5(4) . . ?
C102 C111 C112 121.2(4) . . ?
C115 C111 C112 107.9(4) . . ?
C110 C112 C113 119.1(4) . . ?
C110 C112 C111 118.2(4) . . ?
C113 C112 C111 107.6(4) . . ?
C154 C113 C112 122.3(4) . . ?
C154 C113 C114 118.8(4) . . ?
C112 C113 C114 108.6(4) . . ?
C158 C114 C113 121.1(4) . . ?
C158 C114 C115 119.3(4) . . ?
C113 C114 C115 108.0(4) . . ?
C117 C115 C114 120.4(4) . . ?
C117 C115 C111 119.8(4) . . ?
C114 C115 C111 107.9(4) . . ?
C103 C116 C117 118.7(4) . . ?
C103 C116 C120 120.4(4) . . ?
C117 C116 C120 108.6(4) . . ?
C115 C117 C116 120.2(4) . . ?
C115 C117 C118 120.3(4) . . ?
C116 C117 C118 106.9(4) . . ?
C159 C118 C119 119.7(4) . . ?
C159 C118 C117 119.0(4) . . ?
C119 C118 C117 109.0(4) . . ?
C138 C119 C120 120.7(4) . . ?
C138 C119 C118 120.2(4) . . ?
C120 C119 C118 107.1(4) . . ?
C122 C120 C119 119.8(4) . . ?
C122 C120 C116 119.3(4) . . ?
C119 C120 C116 108.4(4) . . ?
C104 C121 C125 118.8(5) . . ?
C104 C121 C122 119.6(5) . . ?
C125 C121 C122 108.6(4) . . ?
C120 C122 C123 120.2(4) . . ?
C120 C122 C121 120.8(4) . . ?
C123 C122 C121 107.2(4) . . ?
C139 C123 C124 119.4(4) . . ?
C139 C123 C122 120.7(4) . . ?
C124 C123 C122 108.1(4) . . ?
C143 C124 C123 120.0(4) . . ?
C143 C124 C125 119.3(4) . . ?
C123 C124 C125 108.4(4) . . ?
C127 C125 C121 119.5(4) . . ?
C127 C125 C124 120.3(4) . . ?
C121 C125 C124 107.6(4) . . ?
C105 C126 C127 120.2(4) . . ?
C105 C126 C130 120.8(4) . . ?
C127 C126 C130 108.3(3) . . ?
C125 C127 C126 120.7(4) . . ?
C125 C127 C128 120.5(4) . . ?
C126 C127 C128 107.7(4) . . ?
C144 C128 C127 119.2(4) . . ?
C144 C128 C129 120.7(4) . . ?
C127 C128 C129 108.6(4) . . ?
C148 C129 C130 122.6(4) . . ?
C148 C129 C128 119.4(4) . . ?
C130 C129 C128 107.6(4) . . ?
C107 C130 C129 118.7(4) . . ?
C107 C130 C126 117.3(4) . . ?
C129 C130 C126 107.6(4) . . ?
C136 C131 C132 123.4(4) . . ?
C136 C131 C135 118.3(4) . . ?
C132 C131 C135 106.4(4) . . ?
C141 C132 C133 119.9(4) . . ?
C141 C132 C131 117.4(4) . . ?
C133 C132 C131 109.6(4) . . ?
C146 C133 C132 120.2(4) . . ?
C146 C133 C134 119.2(4) . . ?
C132 C133 C134 108.4(4) . . ?
C151 C134 C133 120.0(4) . . ?
C151 C134 C135 121.6(4) . . ?
C133 C134 C135 107.1(4) . . ?
C156 C135 C134 118.8(4) . . ?
C156 C135 C131 120.9(5) . . ?
C134 C135 C131 108.5(4) . . ?
C131 C136 C140 117.9(4) . . ?
C131 C136 C137 120.2(4) . . ?
C140 C136 C137 109.1(4) . . ?
C160 C137 C136 120.8(4) . . ?
C160 C137 C138 120.5(4) . . ?
C136 C137 C138 107.0(3) . . ?
C119 C138 C137 119.9(4) . . ?
C119 C138 C139 119.6(4) . . ?
C137 C138 C139 108.3(4) . . ?
C123 C139 C140 121.3(4) . . ?
C123 C139 C138 119.0(4) . . ?
C140 C139 C138 106.9(4) . . ?
C142 C140 C136 119.9(4) . . ?
C142 C140 C139 119.4(4) . . ?
C136 C140 C139 108.8(4) . . ?
C132 C141 C145 120.1(4) . . ?
C132 C141 C142 120.0(4) . . ?
C145 C141 C142 109.1(3) . . ?
C140 C142 C141 121.3(4) . . ?
C140 C142 C143 119.6(4) . . ?
C141 C142 C143 107.3(3) . . ?
C124 C143 C144 120.5(4) . . ?
C124 C143 C142 120.2(4) . . ?
C144 C143 C142 107.9(3) . . ?
C128 C144 C143 120.1(4) . . ?
C128 C144 C145 119.2(4) . . ?
C143 C144 C145 108.6(4) . . ?
C147 C145 C141 120.2(4) . . ?
C147 C145 C144 119.5(4) . . ?
C141 C145 C144 107.2(4) . . ?
C133 C146 C147 120.0(4) . . ?
C133 C146 C150 120.4(4) . . ?
C147 C146 C150 108.3(3) . . ?
C145 C147 C148 121.6(4) . . ?
C145 C147 C146 119.7(4) . . ?
C148 C147 C146 107.3(4) . . ?
C129 C148 C149 118.1(4) . . ?
C129 C148 C147 119.5(4) . . ?
C149 C148 C147 109.1(4) . . ?
C108 C149 C148 119.7(4) . . ?
C108 C149 C150 120.5(4) . . ?
C148 C149 C150 107.8(4) . . ?
C152 C150 C149 120.2(4) . . ?
C152 C150 C146 119.5(4) . . ?
C149 C150 C146 107.5(3) . . ?
C134 C151 C152 120.6(5) . . ?
C134 C151 C155 119.0(4) . . ?
C152 C151 C155 108.0(4) . . ?
C150 C152 C151 120.3(4) . . ?
C150 C152 C153 120.0(4) . . ?
C151 C152 C153 108.2(4) . . ?
C109 C153 C152 119.7(4) . . ?
C109 C153 C154 120.1(4) . . ?
C152 C153 C154 108.2(4) . . ?
C113 C154 C155 120.6(4) . . ?
C113 C154 C153 118.5(4) . . ?
C155 C154 C153 108.0(4) . . ?
C157 C155 C154 120.2(4) . . ?
C157 C155 C151 119.8(4) . . ?
C154 C155 C151 107.6(4) . . ?
C135 C156 C160 119.6(4) . . ?
C135 C156 C157 120.3(4) . . ?
C160 C156 C157 108.9(4) . . ?
C155 C157 C156 120.5(4) . . ?
C155 C157 C158 120.1(4) . . ?
C156 C157 C158 106.8(4) . . ?
C114 C158 C159 120.3(4) . . ?
C114 C158 C157 119.1(4) . . ?
C159 C158 C157 108.7(4) . . ?
C118 C159 C158 120.7(4) . . ?
C118 C159 C160 120.5(4) . . ?
C158 C159 C160 107.5(4) . . ?
C137 C160 C156 120.1(4) . . ?
C137 C160 C159 119.1(4) . . ?
C156 C160 C159 108.0(4) . . ?
C211 C202 C203 118.2(4) . . ?
C216 C203 C202 122.6(4) . . ?
C216 C203 C204 119.8(4) . . ?
C202 C203 C204 109.0(4) . . ?
C221 C204 C205 121.3(4) . . ?
C221 C204 C203 119.7(4) . . ?
C205 C204 C203 108.4(4) . . ?
C226 C205 C204 118.9(4) . . ?
C210 C206 C207 108.0(4) . . ?
C230 C207 C206 123.5(4) . . ?
C230 C207 C208 119.0(4) . . ?
C206 C207 C208 109.5(4) . . ?
C249 C208 C207 121.6(5) . . ?
C249 C208 C209 119.6(5) . . ?
C207 C208 C209 106.3(4) . . ?
C253 C209 C210 121.7(4) . . ?
C253 C209 C208 119.7(5) . . ?
C210 C209 C208 106.8(4) . . ?
C212 C210 C206 123.2(4) . . ?
C212 C210 C209 118.2(4) . . ?
C206 C210 C209 109.1(4) . . ?
C202 C211 C215 120.0(4) . . ?
C202 C211 C212 120.6(4) . . ?
C215 C211 C212 108.6(4) . . ?
C210 C212 C213 119.6(4) . . ?
C210 C212 C211 117.9(4) . . ?
C213 C212 C211 107.4(4) . . ?
C254 C213 C214 118.4(4) . . ?
C254 C213 C212 121.9(4) . . ?
C214 C213 C212 108.4(4) . . ?
C258 C214 C213 121.8(4) . . ?
C258 C214 C215 118.2(4) . . ?
C213 C214 C215 108.3(4) . . ?
C217 C215 C211 120.9(4) . . ?
C217 C215 C214 121.3(4) . . ?
C211 C215 C214 107.3(4) . . ?
C203 C216 C217 118.5(5) . . ?
C203 C216 C220 120.6(5) . . ?
C217 C216 C220 108.7(4) . . ?
C215 C217 C216 119.7(4) . . ?
C215 C217 C218 120.3(4) . . ?
C216 C217 C218 107.2(4) . . ?
C259 C218 C219 120.4(4) . . ?
C259 C218 C217 118.2(4) . . ?
C219 C218 C217 108.3(4) . . ?
C238 C219 C220 119.9(4) . . ?
C238 C219 C218 120.3(4) . . ?
C220 C219 C218 107.9(3) . . ?
C222 C220 C219 120.1(4) . . ?
C222 C220 C216 119.7(4) . . ?
C219 C220 C216 107.9(4) . . ?
C204 C221 C225 119.1(4) . . ?
C204 C221 C222 120.2(4) . . ?
C225 C221 C222 108.4(4) . . ?
C220 C222 C223 120.5(4) . . ?
C220 C222 C221 120.0(4) . . ?
C223 C222 C221 107.5(4) . . ?
C239 C223 C224 119.6(4) . . ?
C239 C223 C222 119.7(4) . . ?
C224 C223 C222 108.0(4) . . ?
C243 C224 C223 119.7(4) . . ?
C243 C224 C225 119.3(4) . . ?
C223 C224 C225 108.7(4) . . ?
C227 C225 C221 119.6(4) . . ?
C227 C225 C224 120.2(4) . . ?
C221 C225 C224 107.4(4) . . ?
C205 C226 C227 120.9(4) . . ?
C205 C226 C230 120.6(4) . . ?
C227 C226 C230 107.8(3) . . ?
C225 C227 C228 120.5(4) . . ?
C225 C227 C226 120.0(4) . . ?
C228 C227 C226 108.0(4) . . ?
C244 C228 C227 119.2(4) . . ?
C244 C228 C229 121.0(4) . . ?
C227 C228 C229 108.7(4) . . ?
C248 C229 C230 122.4(4) . . ?
C248 C229 C228 119.4(4) . . ?
C230 C229 C228 107.4(4) . . ?
C207 C230 C229 118.5(4) . . ?
C207 C230 C226 117.6(4) . . ?
C229 C230 C226 108.1(4) . . ?
C236 C231 C232 123.0(4) . . ?
C236 C231 C235 119.1(4) . . ?
C232 C231 C235 106.9(4) . . ?
C241 C232 C233 119.8(4) . . ?
C241 C232 C231 118.5(4) . . ?
C233 C232 C231 109.0(4) . . ?
C246 C233 C232 119.2(4) . . ?
C246 C233 C234 120.4(4) . . ?
C232 C233 C234 108.7(4) . . ?
C251 C234 C233 120.0(4) . . ?
C251 C234 C235 120.7(4) . . ?
C233 C234 C235 107.7(4) . . ?
C256 C235 C234 119.3(4) . . ?
C256 C235 C231 119.9(4) . . ?
C234 C235 C231 107.7(4) . . ?
C231 C236 C237 120.6(4) . . ?
C231 C236 C240 117.7(4) . . ?
C237 C236 C240 109.0(4) . . ?
C260 C237 C236 119.8(4) . . ?
C260 C237 C238 121.1(4) . . ?
C236 C237 C238 107.0(4) . . ?
C219 C238 C239 120.0(5) . . ?
C219 C238 C237 119.3(5) . . ?
C239 C238 C237 108.4(4) . . ?
C223 C239 C240 121.6(4) . . ?
C223 C239 C238 119.9(4) . . ?
C240 C239 C238 107.2(4) . . ?
C242 C240 C236 120.8(4) . . ?
C242 C240 C239 119.2(4) . . ?
C236 C240 C239 108.4(4) . . ?
C232 C241 C245 121.0(4) . . ?
C232 C241 C242 119.2(4) . . ?
C245 C241 C242 108.8(4) . . ?
C240 C242 C241 120.9(4) . . ?
C240 C242 C243 119.7(4) . . ?
C241 C242 C243 107.0(3) . . ?
C224 C243 C244 120.5(4) . . ?
C224 C243 C242 120.2(4) . . ?
C244 C243 C242 108.1(4) . . ?
C228 C244 C243 120.3(4) . . ?
C228 C244 C245 118.9(4) . . ?
C243 C244 C245 108.9(4) . . ?
C247 C245 C241 119.5(4) . . ?
C247 C245 C244 119.6(4) . . ?
C241 C245 C244 107.2(4) . . ?
C233 C246 C247 121.3(5) . . ?
C233 C246 C250 118.9(4) . . ?
C247 C246 C250 108.3(4) . . ?
C245 C247 C248 121.5(4) . . ?
C245 C247 C246 119.1(4) . . ?
C248 C247 C246 107.3(4) . . ?
C229 C248 C249 118.7(4) . . ?
C229 C248 C247 119.5(4) . . ?
C249 C248 C247 109.1(4) . . ?
C208 C249 C248 119.6(4) . . ?
C208 C249 C250 120.9(4) . . ?
C248 C249 C250 107.6(4) . . ?
C252 C250 C249 119.2(4) . . ?
C252 C250 C246 120.1(4) . . ?
C249 C250 C246 107.6(4) . . ?
C234 C251 C252 120.3(4) . . ?
C234 C251 C255 119.7(4) . . ?
C252 C251 C255 108.3(4) . . ?
C250 C252 C251 120.2(4) . . ?
C250 C252 C253 120.4(4) . . ?
C251 C252 C253 107.8(4) . . ?
C209 C253 C252 120.2(4) . . ?
C209 C253 C254 120.1(4) . . ?
C252 C253 C254 108.3(4) . . ?
C213 C254 C255 120.3(4) . . ?
C213 C254 C253 118.3(4) . . ?
C255 C254 C253 108.1(4) . . ?
C257 C255 C254 121.1(4) . . ?
C257 C255 C251 119.6(4) . . ?
C254 C255 C251 107.5(4) . . ?
C235 C256 C260 119.9(4) . . ?
C235 C256 C257 120.2(4) . . ?
C260 C256 C257 108.8(4) . . ?
C255 C257 C256 120.5(4) . . ?
C255 C257 C258 119.5(4) . . ?
C256 C257 C258 106.9(4) . . ?
C214 C258 C259 120.6(4) . . ?
C214 C258 C257 118.9(4) . . ?
C259 C258 C257 108.6(4) . . ?
C218 C259 C258 121.3(4) . . ?
C218 C259 C260 120.0(4) . . ?
C258 C259 C260 107.5(4) . . ?
C237 C260 C256 120.7(4) . . ?
C237 C260 C259 118.9(4) . . ?
C256 C260 C259 108.0(4) . . ?
C305 C301 C302 101.5(3) . . ?
C305 C301 C306 109.3(3) . . ?
C302 C301 C306 109.5(3) . . ?
C305 C301 C301 113.4(4) . 2_666 ?
C302 C301 C301 111.9(4) . 2_666 ?
C306 C301 C301 110.9(3) . 2_666 ?
C311 C302 C303 118.5(5) . . ?
C311 C302 C301 124.4(4) . . ?
C303 C302 C301 109.4(4) . . ?
C316 C303 C302 121.7(4) . . ?
C316 C303 C304 119.8(4) . . ?
C302 C303 C304 108.7(4) . . ?
C321 C304 C305 120.9(4) . . ?
C321 C304 C303 120.4(4) . . ?
C305 C304 C303 108.3(4) . . ?
C326 C305 C304 118.8(4) . . ?
C326 C305 C301 123.8(4) . . ?
C304 C305 C301 109.7(3) . . ?
C307 C306 C310 108.5(4) . . ?
C307 C306 C301 122.0(4) . . ?
C310 C306 C301 121.5(4) . . ?
C330 C307 C306 123.0(4) . . ?
C330 C307 C308 119.3(4) . . ?
C306 C307 C308 108.6(4) . . ?
C349 C308 C307 121.2(5) . . ?
C349 C308 C309 119.5(5) . . ?
C307 C308 C309 107.5(4) . . ?
C353 C309 C308 119.4(4) . . ?
C353 C309 C310 121.2(4) . . ?
C308 C309 C310 106.1(4) . . ?
C312 C310 C306 123.3(4) . . ?
C312 C310 C309 118.7(4) . . ?
C306 C310 C309 109.0(4) . . ?
C302 C311 C315 120.4(4) . . ?
C302 C311 C312 120.7(4) . . ?
C315 C311 C312 108.4(3) . . ?
C310 C312 C313 119.9(4) . . ?
C310 C312 C311 117.9(4) . . ?
C313 C312 C311 107.1(4) . . ?
C354 C313 C314 119.1(4) . . ?
C354 C313 C312 120.9(4) . . ?
C314 C313 C312 109.0(4) . . ?
C358 C314 C313 121.5(4) . . ?
C358 C314 C315 119.2(4) . . ?
C313 C314 C315 107.9(4) . . ?
C317 C315 C311 120.3(4) . . ?
C317 C315 C314 120.7(4) . . ?
C311 C315 C314 107.6(4) . . ?
C303 C316 C317 119.1(4) . . ?
C303 C316 C320 119.8(4) . . ?
C317 C316 C320 108.6(4) . . ?
C315 C317 C316 119.8(4) . . ?
C315 C317 C318 120.2(4) . . ?
C316 C317 C318 106.9(3) . . ?
C359 C318 C319 120.6(4) . . ?
C359 C318 C317 118.8(4) . . ?
C319 C318 C317 109.0(4) . . ?
C338 C319 C320 121.5(5) . . ?
C338 C319 C318 119.6(4) . . ?
C320 C319 C318 107.0(4) . . ?
C322 C320 C319 119.3(4) . . ?
C322 C320 C316 120.4(4) . . ?
C319 C320 C316 108.5(4) . . ?
C304 C321 C325 119.6(4) . . ?
C304 C321 C322 119.7(4) . . ?
C325 C321 C322 108.8(4) . . ?
C320 C322 C323 120.3(4) . . ?
C320 C322 C321 119.8(4) . . ?
C323 C322 C321 106.7(4) . . ?
C339 C323 C324 119.5(4) . . ?
C339 C323 C322 120.6(4) . . ?
C324 C323 C322 108.1(4) . . ?
C343 C324 C323 120.2(4) . . ?
C343 C324 C325 119.2(4) . . ?
C323 C324 C325 108.7(4) . . ?
C327 C325 C321 119.7(4) . . ?
C327 C325 C324 120.0(4) . . ?
C321 C325 C324 107.7(4) . . ?
C305 C326 C327 121.0(5) . . ?
C305 C326 C330 122.3(5) . . ?
C327 C326 C330 108.5(4) . . ?
C325 C327 C326 119.8(5) . . ?
C325 C327 C328 121.1(5) . . ?
C326 C327 C328 107.3(4) . . ?
C344 C328 C327 118.5(4) . . ?
C344 C328 C329 120.6(4) . . ?
C327 C328 C329 108.8(4) . . ?
C348 C329 C330 122.2(4) . . ?
C348 C329 C328 119.7(4) . . ?
C330 C329 C328 107.4(4) . . ?
C307 C330 C329 118.2(4) . . ?
C307 C330 C326 116.6(4) . . ?
C329 C330 C326 107.7(4) . . ?
C336 C331 C332 123.7(5) . . ?
C336 C331 C335 118.6(4) . . ?
C332 C331 C335 106.2(4) . . ?
C341 C332 C333 120.9(4) . . ?
C341 C332 C331 117.6(5) . . ?
C333 C332 C331 109.4(4) . . ?
C346 C333 C332 118.9(4) . . ?
C346 C333 C334 119.9(4) . . ?
C332 C333 C334 108.7(4) . . ?
C351 C334 C333 120.6(4) . . ?
C351 C334 C335 120.9(4) . . ?
C333 C334 C335 107.0(3) . . ?
C356 C335 C334 120.1(4) . . ?
C356 C335 C331 119.6(5) . . ?
C334 C335 C331 108.6(4) . . ?
C331 C336 C340 117.5(4) . . ?
C331 C336 C337 121.2(5) . . ?
C340 C336 C337 109.1(4) . . ?
C360 C337 C336 119.2(4) . . ?
C360 C337 C338 120.9(4) . . ?
C336 C337 C338 106.7(4) . . ?
C319 C338 C337 119.9(4) . . ?
C319 C338 C339 119.2(5) . . ?
C337 C338 C339 108.6(4) . . ?
C323 C339 C340 121.7(4) . . ?
C323 C339 C338 119.2(4) . . ?
C340 C339 C338 106.9(4) . . ?
C342 C340 C336 120.4(4) . . ?
C342 C340 C339 118.7(4) . . ?
C336 C340 C339 108.6(4) . . ?
C332 C341 C345 119.8(4) . . ?
C332 C341 C342 120.0(4) . . ?
C345 C341 C342 108.8(3) . . ?
C340 C342 C341 120.8(4) . . ?
C340 C342 C343 120.2(4) . . ?
C341 C342 C343 107.1(3) . . ?
C324 C343 C344 120.8(4) . . ?
C324 C343 C342 119.6(4) . . ?
C344 C343 C342 108.0(4) . . ?
C328 C344 C343 120.4(4) . . ?
C328 C344 C345 119.1(4) . . ?
C343 C344 C345 108.7(4) . . ?
C347 C345 C341 119.7(4) . . ?
C347 C345 C344 119.9(4) . . ?
C341 C345 C344 107.5(4) . . ?
C333 C346 C347 120.9(4) . . ?
C333 C346 C350 119.4(4) . . ?
C347 C346 C350 108.5(4) . . ?
C345 C347 C348 121.3(4) . . ?
C345 C347 C346 119.8(4) . . ?
C348 C347 C346 107.3(4) . . ?
C329 C348 C349 118.5(4) . . ?
C329 C348 C347 119.3(4) . . ?
C349 C348 C347 108.7(4) . . ?
C308 C349 C348 120.4(4) . . ?
C308 C349 C350 121.6(4) . . ?
C348 C349 C350 108.0(4) . . ?
C352 C350 C349 118.8(4) . . ?
C352 C350 C346 119.9(4) . . ?
C349 C350 C346 107.5(4) . . ?
C334 C351 C352 119.4(4) . . ?
C334 C351 C355 118.9(4) . . ?
C352 C351 C355 108.1(4) . . ?
C350 C352 C351 120.7(4) . . ?
C350 C352 C353 120.6(4) . . ?
C351 C352 C353 107.9(4) . . ?
C309 C353 C354 119.8(4) . . ?
C309 C353 C352 120.1(4) . . ?
C354 C353 C352 108.0(4) . . ?
C313 C354 C355 120.1(4) . . ?
C313 C354 C353 119.4(4) . . ?
C355 C354 C353 108.2(4) . . ?
C357 C355 C354 120.6(4) . . ?
C357 C355 C351 120.1(4) . . ?
C354 C355 C351 107.8(4) . . ?
C335 C356 C360 120.9(4) . . ?
C335 C356 C357 118.9(4) . . ?
C360 C356 C357 108.6(4) . . ?
C355 C357 C356 121.0(4) . . ?
C355 C357 C358 120.4(4) . . ?
C356 C357 C358 106.9(4) . . ?
C314 C358 C359 120.2(4) . . ?
C314 C358 C357 118.3(4) . . ?
C359 C358 C357 108.6(4) . . ?
C318 C359 C358 120.9(4) . . ?
C318 C359 C360 120.1(4) . . ?
C358 C359 C360 107.2(4) . . ?
C337 C360 C356 120.5(4) . . ?
C337 C360 C359 118.9(4) . . ?
C356 C360 C359 108.6(4) . . ?
C411 C402 C403 118.7(4) . . ?
C416 C403 C402 121.4(4) . . ?
C416 C403 C404 120.8(4) . . ?
C402 C403 C404 108.0(4) . . ?
C421 C404 C405 121.0(4) . . ?
C421 C404 C403 119.9(4) . . ?
C405 C404 C403 108.8(4) . . ?
C426 C405 C404 119.3(5) . . ?
C410 C406 C407 108.6(4) . . ?
C430 C407 C406 124.0(4) . . ?
C430 C407 C408 118.6(4) . . ?
C406 C407 C408 109.0(4) . . ?
C449 C408 C407 121.7(4) . . ?
C449 C408 C409 120.3(4) . . ?
C407 C408 C409 106.7(4) . . ?
C453 C409 C408 118.9(5) . . ?
C453 C409 C410 121.2(5) . . ?
C408 C409 C410 107.2(4) . . ?
C412 C410 C406 122.2(4) . . ?
C412 C410 C409 119.2(4) . . ?
C406 C410 C409 108.4(4) . . ?
C402 C411 C415 120.5(5) . . ?
C402 C411 C412 121.6(4) . . ?
C415 C411 C412 108.4(4) . . ?
C410 C412 C413 118.7(4) . . ?
C410 C412 C411 117.9(4) . . ?
C413 C412 C411 107.4(4) . . ?
C454 C413 C412 122.2(4) . . ?
C454 C413 C414 118.4(4) . . ?
C412 C413 C414 108.8(4) . . ?
C458 C414 C413 121.8(4) . . ?
C458 C414 C415 117.9(4) . . ?
C413 C414 C415 107.7(4) . . ?
C417 C415 C411 120.1(4) . . ?
C417 C415 C414 121.0(5) . . ?
C411 C415 C414 107.6(4) . . ?
C403 C416 C417 119.2(4) . . ?
C403 C416 C420 119.1(4) . . ?
C417 C416 C420 108.6(4) . . ?
C415 C417 C416 119.9(4) . . ?
C415 C417 C418 120.6(4) . . ?
C416 C417 C418 107.4(4) . . ?
C459 C418 C419 119.8(4) . . ?
C459 C418 C417 118.5(4) . . ?
C419 C418 C417 108.4(4) . . ?
C438 C419 C420 120.2(4) . . ?
C438 C419 C418 120.0(4) . . ?
C420 C419 C418 107.6(4) . . ?
C422 C420 C419 119.7(4) . . ?
C422 C420 C416 120.2(4) . . ?
C419 C420 C416 108.1(4) . . ?
C404 C421 C425 119.1(4) . . ?
C404 C421 C422 119.1(4) . . ?
C425 C421 C422 108.6(4) . . ?
C420 C422 C423 120.5(4) . . ?
C420 C422 C421 120.8(4) . . ?
C423 C422 C421 106.9(4) . . ?
C439 C423 C424 119.6(5) . . ?
C439 C423 C422 120.4(4) . . ?
C424 C423 C422 108.5(4) . . ?
C443 C424 C423 120.0(4) . . ?
C443 C424 C425 119.4(4) . . ?
C423 C424 C425 108.2(4) . . ?
C427 C425 C421 120.0(4) . . ?
C427 C425 C424 119.7(4) . . ?
C421 C425 C424 107.7(4) . . ?
C405 C426 C427 120.6(4) . . ?
C405 C426 C430 120.7(4) . . ?
C427 C426 C430 108.3(3) . . ?
C425 C427 C426 119.9(4) . . ?
C425 C427 C428 121.0(4) . . ?
C426 C427 C428 107.9(4) . . ?
C444 C428 C427 118.8(4) . . ?
C444 C428 C429 121.2(4) . . ?
C427 C428 C429 108.6(3) . . ?
C448 C429 C430 121.8(4) . . ?
C448 C429 C428 119.8(4) . . ?
C430 C429 C428 107.7(3) . . ?
C407 C430 C429 118.9(4) . . ?
C407 C430 C426 117.1(4) . . ?
C429 C430 C426 107.5(3) . . ?
C436 C431 C432 122.9(5) . . ?
C436 C431 C435 119.1(4) . . ?
C432 C431 C435 106.4(4) . . ?
C441 C432 C433 120.3(5) . . ?
C441 C432 C431 118.0(5) . . ?
C433 C432 C431 109.8(4) . . ?
C446 C433 C432 118.8(4) . . ?
C446 C433 C434 120.8(4) . . ?
C432 C433 C434 107.9(4) . . ?
C451 C434 C433 119.9(4) . . ?
C451 C434 C435 121.1(4) . . ?
C433 C434 C435 107.9(4) . . ?
C456 C435 C434 119.0(4) . . ?
C456 C435 C431 120.3(4) . . ?
C434 C435 C431 108.0(4) . . ?
C431 C436 C440 118.1(4) . . ?
C431 C436 C437 120.0(4) . . ?
C440 C436 C437 109.3(4) . . ?
C460 C437 C436 120.4(4) . . ?
C460 C437 C438 120.3(4) . . ?
C436 C437 C438 106.7(4) . . ?
C419 C438 C437 120.2(4) . . ?
C419 C438 C439 120.2(4) . . ?
C437 C438 C439 108.6(4) . . ?
C423 C439 C440 121.2(5) . . ?
C423 C439 C438 119.0(4) . . ?
C440 C439 C438 107.1(4) . . ?
C442 C440 C436 120.4(4) . . ?
C442 C440 C439 119.5(4) . . ?
C436 C440 C439 108.3(4) . . ?
C432 C441 C445 120.4(4) . . ?
C432 C441 C442 119.7(4) . . ?
C445 C441 C442 108.3(4) . . ?
C440 C442 C441 120.8(4) . . ?
C440 C442 C443 119.6(4) . . ?
C441 C442 C443 107.8(4) . . ?
C424 C443 C444 120.5(4) . . ?
C424 C443 C442 120.1(4) . . ?
C444 C443 C442 107.6(4) . . ?
C428 C444 C443 120.5(4) . . ?
C428 C444 C445 118.2(4) . . ?
C443 C444 C445 108.8(4) . . ?
C447 C445 C441 119.8(4) . . ?
C447 C445 C444 120.3(4) . . ?
C441 C445 C444 107.6(4) . . ?
C433 C446 C447 121.3(4) . . ?
C433 C446 C450 118.4(4) . . ?
C447 C446 C450 108.7(4) . . ?
C445 C447 C448 121.4(4) . . ?
C445 C447 C446 119.4(4) . . ?
C448 C447 C446 107.2(4) . . ?
C429 C448 C449 118.8(4) . . ?
C429 C448 C447 119.1(4) . . ?
C449 C448 C447 109.0(4) . . ?
C408 C449 C448 120.1(4) . . ?
C408 C449 C450 120.4(4) . . ?
C448 C449 C450 108.2(4) . . ?
C452 C450 C449 119.9(4) . . ?
C452 C450 C446 120.5(4) . . ?
C449 C450 C446 106.9(3) . . ?
C434 C451 C452 119.8(4) . . ?
C434 C451 C455 119.2(4) . . ?
C452 C451 C455 108.3(3) . . ?
C450 C452 C451 120.5(4) . . ?
C450 C452 C453 119.6(4) . . ?
C451 C452 C453 107.7(4) . . ?
C409 C453 C454 119.9(4) . . ?
C409 C453 C452 120.9(4) . . ?
C454 C453 C452 108.4(3) . . ?
C413 C454 C455 120.1(4) . . ?
C413 C454 C453 118.8(4) . . ?
C455 C454 C453 107.8(4) . . ?
C457 C455 C454 121.1(4) . . ?
C457 C455 C451 120.3(4) . . ?
C454 C455 C451 107.7(3) . . ?
C435 C456 C460 119.5(4) . . ?
C435 C456 C457 120.3(4) . . ?
C460 C456 C457 108.3(3) . . ?
C455 C457 C456 120.2(4) . . ?
C455 C457 C458 119.8(4) . . ?
C456 C457 C458 107.6(4) . . ?
C414 C458 C459 121.0(4) . . ?
C414 C458 C457 118.7(4) . . ?
C459 C458 C457 108.2(3) . . ?
C418 C459 C458 120.9(4) . . ?
C418 C459 C460 120.5(4) . . ?
C458 C459 C460 107.6(4) . . ?
C437 C460 C456 120.6(4) . . ?
C437 C460 C459 119.1(4) . . ?
C456 C460 C459 108.3(3) . . ?
C5 Cr1 C8 178.64(7) . . ?
C5 Cr1 C6 38.1 . . ?
C8 Cr1 C6 140.56(7) . . ?
C5 Cr1 C9 143.31(7) . . ?
C8 Cr1 C9 38.1 . . ?
C6 Cr1 C9 178.00(7) . . ?
C5 Cr1 C7 141.00(7) . . ?
C8 Cr1 C7 38.0 . . ?
C6 Cr1 C7 110.81(6) . . ?
C9 Cr1 C7 68.7 . . ?
C5 Cr1 C4 38.0 . . ?
C8 Cr1 C4 142.93(7) . . ?
C6 Cr1 C4 68.7 . . ?
C9 Cr1 C4 111.80(6) . . ?
C7 Cr1 C4 178.78(7) . . ?
C5 Cr1 C1 68.7 . . ?
C8 Cr1 C1 110.14(6) . . ?
C6 Cr1 C1 38.0 . . ?
C9 Cr1 C1 139.98(7) . . ?
C7 Cr1 C1 99.08(6) . . ?
C4 Cr1 C1 81.2 . . ?
C5 Cr1 C10 112.52(6) . . ?
C8 Cr1 C10 68.7 . . ?
C6 Cr1 C10 144.02(7) . . ?
C9 Cr1 C10 38.0 . . ?
C7 Cr1 C10 81.2 . . ?
C4 Cr1 C10 98.55(6) . . ?
C1 Cr1 C10 177.65(7) . . ?
C5 Cr1 C3 68.7 . . ?
C8 Cr1 C3 111.75(7) . . ?
C6 Cr1 C3 81.2 . . ?
C9 Cr1 C3 98.03(6) . . ?
C7 Cr1 C3 143.24(7) . . ?
C4 Cr1 C3 38.0 . . ?
C1 Cr1 C3 68.5 . . ?
C10 Cr1 C3 109.87(6) . . ?
C5 Cr1 C12 111.01(6) . . ?
C8 Cr1 C12 68.6 . . ?
C6 Cr1 C12 99.61(6) . . ?
C9 Cr1 C12 81.2 . . ?
C7 Cr1 C12 38.0 . . ?
C4 Cr1 C12 140.84(7) . . ?
C1 Cr1 C12 113.13(6) . . ?
C10 Cr1 C12 68.5 . . ?
C3 Cr1 C12 178.14(7) . . ?
C5 Cr1 C2 81.2 . . ?
C8 Cr1 C2 98.30(6) . . ?
C6 Cr1 C2 68.6 . . ?
C9 Cr1 C2 109.67(6) . . ?
C7 Cr1 C2 112.40(7) . . ?
C4 Cr1 C2 68.6 . . ?
C1 Cr1 C2 37.9 . . ?
C10 Cr1 C2 139.83(7) . . ?
C3 Cr1 C2 37.9 . . ?
C12 Cr1 C2 143.94(7) . . ?
C5 Cr1 C11 99.34(6) . . ?
C8 Cr1 C11 81.2 . . ?
C6 Cr1 C11 113.19(6) . . ?
C9 Cr1 C11 68.5 . . ?
C7 Cr1 C11 68.5 . . ?
C4 Cr1 C11 110.53(6) . . ?
C1 Cr1 C11 144.34(7) . . ?
C10 Cr1 C11 37.9 . . ?
C3 Cr1 C11 140.26(7) . . ?
C12 Cr1 C11 37.9 . . ?
C2 Cr1 C11 177.69(7) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Cr1 71.19(5) . . ?
C6 C1 Cr1 70.79(5) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 Cr1 71.02(5) . . ?
C1 C2 Cr1 70.86(5) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 Cr1 71.07(5) . . ?
C4 C3 Cr1 70.83(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 Cr1 71.21(5) . . ?
C5 C4 Cr1 70.81(5) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Cr1 70.99(5) . . ?
C4 C5 Cr1 71.14(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Cr1 70.93(5) . . ?
C1 C6 Cr1 71.18(5) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 Cr1 70.85(5) . . ?
C12 C7 Cr1 71.2 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 Cr1 71.1 . . ?
C7 C8 Cr1 71.11(5) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 Cr1 71.2 . . ?
C8 C9 Cr1 70.9 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 Cr1 70.8 . . ?
C11 C10 Cr1 71.2 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 Cr1 71.0 . . ?
C10 C11 Cr1 70.9 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 Cr1 71.2 . . ?
C7 C12 Cr1 70.8 . . ?
C20A Cr2A C17A 178.86(9) . . ?
C20A Cr2A C18A 140.83(9) . . ?
C17A Cr2A C18A 38.1 . . ?
C20A Cr2A C21A 38.1 . . ?
C17A Cr2A C21A 143.05(9) . . ?
C18A Cr2A C21A 178.48(9) . . ?
C20A Cr2A C16A 142.89(9) . . ?
C17A Cr2A C16A 38.0 . . ?
C18A Cr2A C16A 68.7 . . ?
C21A Cr2A C16A 111.75(8) . . ?
C20A Cr2A C19A 38.1 . . ?
C17A Cr2A C19A 141.04(9) . . ?
C18A Cr2A C19A 110.86(8) . . ?
C21A Cr2A C19A 68.7 . . ?
C16A Cr2A C19A 178.79(10) . . ?
C20A Cr2A C13A 110.43(8) . . ?
C17A Cr2A C13A 68.7 . . ?
C18A Cr2A C13A 38.0 . . ?
C21A Cr2A C13A 140.46(9) . . ?
C16A Cr2A C13A 81.3 . . ?
C19A Cr2A C13A 99.08(8) . . ?
C20A Cr2A C15A 111.82(8) . . ?
C17A Cr2A C15A 68.7 . . ?
C18A Cr2A C15A 81.3 . . ?
C21A Cr2A C15A 98.23(8) . . ?
C16A Cr2A C15A 38.0 . . ?
C19A Cr2A C15A 143.22(10) . . ?
C13A Cr2A C15A 68.6 . . ?
C20A Cr2A C14A 98.50(8) . . ?
C17A Cr2A C14A 81.3 . . ?
C18A Cr2A C14A 68.7 . . ?
C21A Cr2A C14A 110.08(8) . . ?
C16A Cr2A C14A 68.6 . . ?
C19A Cr2A C14A 112.37(9) . . ?
C13A Cr2A C14A 38.0 . . ?
C15A Cr2A C14A 37.9 . . ?
C20A Cr2A C22A 68.7 . . ?
C17A Cr2A C22A 112.22(8) . . ?
C18A Cr2A C22A 143.54(9) . . ?
C21A Cr2A C22A 38.0 . . ?
C16A Cr2A C22A 98.54(8) . . ?
C19A Cr2A C22A 81.2 . . ?
C13A Cr2A C22A 178.19(10) . . ?
C15A Cr2A C22A 110.15(9) . . ?
C14A Cr2A C22A 140.30(10) . . ?
C20A Cr2A C24A 68.6 . . ?
C17A Cr2A C24A 110.93(8) . . ?
C18A Cr2A C24A 99.39(8) . . ?
C21A Cr2A C24A 81.2 . . ?
C16A Cr2A C24A 140.87(10) . . ?
C19A Cr2A C24A 37.9 . . ?
C13A Cr2A C24A 112.84(9) . . ?
C15A Cr2A C24A 178.34(10) . . ?
C14A Cr2A C24A 143.71(10) . . ?
C22A Cr2A C24A 68.4 . . ?
C20A Cr2A C23A 81.2 . . ?
C17A Cr2A C23A 99.12(8) . . ?
C18A Cr2A C23A 112.77(8) . . ?
C21A Cr2A C23A 68.5 . . ?
C16A Cr2A C23A 110.57(9) . . ?
C19A Cr2A C23A 68.5 . . ?
C13A Cr2A C23A 143.87(10) . . ?
C15A Cr2A C23A 140.50(10) . . ?
C14A Cr2A C23A 178.11(10) . . ?
C22A Cr2A C23A 37.9 . . ?
C24A Cr2A C23A 37.8 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A Cr2A 71.12(6) . . ?
C18A C13A Cr2A 70.87(6) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A Cr2A 71.02(6) . . ?
C13A C14A Cr2A 70.91(6) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A Cr2A 71.03(6) . . ?
C16A C15A Cr2A 70.90(6) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A Cr2A 70.88(6) . . ?
C15A C16A Cr2A 71.13(6) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A Cr2A 70.98(6) . . ?
C16A C17A Cr2A 71.09(6) . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A Cr2A 70.96(6) . . ?
C13A C18A Cr2A 71.10(6) . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A Cr2A 70.78(6) . . ?
C24A C19A Cr2A 71.32(6) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A Cr2A 71.17(6) . . ?
C21A C20A Cr2A 71.06(6) . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A Cr2A 70.86(6) . . ?
C22A C21A Cr2A 71.30(6) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A Cr2A 70.72(6) . . ?
C23A C22A Cr2A 71.26(6) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A Cr2A 70.98(6) . . ?
C22A C23A Cr2A 70.87(6) . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A Cr2A 71.18(6) . . ?
C19A C24A Cr2A 70.74(6) . . ?
C20B Cr2B C18B 140.69(8) . . ?
C20B Cr2B C17B 178.69(8) . . ?
C18B Cr2B C17B 38.1 . . ?
C20B Cr2B C21B 38.1 . . ?
C18B Cr2B C21B 178.33(9) . . ?
C17B Cr2B C21B 143.19(8) . . ?
C20B Cr2B C13B 110.37(8) . . ?
C18B Cr2B C13B 38.0 . . ?
C17B Cr2B C13B 68.7 . . ?
C21B Cr2B C13B 140.31(9) . . ?
C20B Cr2B C19B 38.1 . . ?
C18B Cr2B C19B 110.77(7) . . ?
C17B Cr2B C19B 140.85(8) . . ?
C21B Cr2B C19B 68.7 . . ?
C13B Cr2B C19B 99.16(7) . . ?
C20B Cr2B C16B 143.09(8) . . ?
C18B Cr2B C16B 68.7 . . ?
C17B Cr2B C16B 38.0 . . ?
C21B Cr2B C16B 111.85(7) . . ?
C13B Cr2B C16B 81.3 . . ?
C19B Cr2B C16B 178.54(9) . . ?
C20B Cr2B C14B 98.57(7) . . ?
C18B Cr2B C14B 68.7 . . ?
C17B Cr2B C14B 81.3 . . ?
C21B Cr2B C14B 109.98(8) . . ?
C13B Cr2B C14B 38.0 . . ?
C19B Cr2B C14B 112.58(8) . . ?
C16B Cr2B C14B 68.6 . . ?
C20B Cr2B C15B 111.99(8) . . ?
C18B Cr2B C15B 81.3 . . ?
C17B Cr2B C15B 68.7 . . ?
C21B Cr2B C15B 98.24(7) . . ?
C13B Cr2B C15B 68.6 . . ?
C19B Cr2B C15B 143.48(9) . . ?
C16B Cr2B C15B 38.0 . . ?
C14B Cr2B C15B 38.0 . . ?
C20B Cr2B C22B 68.7 . . ?
C18B Cr2B C22B 143.69(8) . . ?
C17B Cr2B C22B 112.29(7) . . ?
C21B Cr2B C22B 38.0 . . ?
C13B Cr2B C22B 177.99(9) . . ?
C19B Cr2B C22B 81.1 . . ?
C16B Cr2B C22B 98.49(7) . . ?
C14B Cr2B C22B 140.09(9) . . ?
C15B Cr2B C22B 109.98(8) . . ?
C20B Cr2B C24B 68.6 . . ?
C18B Cr2B C24B 99.41(7) . . ?
C17B Cr2B C24B 110.78(8) . . ?
C21B Cr2B C24B 81.1 . . ?
C13B Cr2B C24B 113.02(8) . . ?
C19B Cr2B C24B 37.9 . . ?
C16B Cr2B C24B 140.62(9) . . ?
C14B Cr2B C24B 143.97(9) . . ?
C15B Cr2B C24B 178.07(9) . . ?
C22B Cr2B C24B 68.4 . . ?
C20B Cr2B C23B 81.1 . . ?
C18B Cr2B C23B 112.87(8) . . ?
C17B Cr2B C23B 99.07(7) . . ?
C21B Cr2B C23B 68.5 . . ?
C13B Cr2B C23B 144.08(9) . . ?
C19B Cr2B C23B 68.5 . . ?
C16B Cr2B C23B 110.38(8) . . ?
C14B Cr2B C23B 177.87(10) . . ?
C15B Cr2B C23B 140.24(9) . . ?
C22B Cr2B C23B 37.9 . . ?
C24B Cr2B C23B 37.8 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B Cr2B 71.12(6) . . ?
C18B C13B Cr2B 70.88(6) . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B Cr2B 71.03(6) . . ?
C13B C14B Cr2B 70.89(6) . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B Cr2B 70.91(5) . . ?
C14B C15B Cr2B 71.01(6) . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B Cr2B 71.12(6) . . ?
C17B C16B Cr2B 70.87(6) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B Cr2B 71.10(6) . . ?
C18B C17B Cr2B 70.96(6) . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B Cr2B 70.98(6) . . ?
C13B C18B Cr2B 71.09(6) . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B Cr2B 70.77(5) . . ?
C24B C19B Cr2B 71.34(5) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B Cr2B 71.07(5) . . ?
C19B C20B Cr2B 71.17(5) . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B Cr2B 70.85(5) . . ?
C22B C21B Cr2B 71.32(5) . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B Cr2B 70.70(5) . . ?
C23B C22B Cr2B 71.27(5) . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B Cr2B 70.87(5) . . ?
C24B C23B Cr2B 70.97(5) . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B Cr2B 71.19(5) . . ?
C19B C24B Cr2B 70.72(5) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1S 119.73(9) . . ?
C6S C1S Cl1S 120.24(9) . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S Cl2S 119.48(10) . . ?
C1S C6S Cl2S 120.50(10) . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S Cl3S 119.46(14) . . ?
C12S C7S Cl3S 120.52(13) . . ?
C9S C8S C7S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S Cl4S 119.01(14) . . ?
C7S C12S Cl4S 120.96(14) . . ?
C14S C13S C18S 120.0 . . ?
C14S C13S Cl5S 119.37(12) . . ?
C18S C13S Cl5S 120.57(12) . . ?
C15S C14S C13S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S Cl6S 118.95(13) . . ?
C13S C18S Cl6S 120.92(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C101 C102 1.525(4) . ?
C101 C105 1.529(4) . ?
C101 C106 1.545(4) . ?
C101 C101 1.595(5) 2 ?
C102 C111 1.384(5) . ?
C102 C103 1.437(5) . ?
C103 C116 1.391(5) . ?
C103 C104 1.452(5) . ?
C104 C121 1.392(5) . ?
C104 C105 1.429(5) . ?
C105 C126 1.375(5) . ?
C106 C110 1.416(5) . ?
C106 C107 1.423(5) . ?
C107 C130 1.400(5) . ?
C107 C108 1.453(5) . ?
C108 C149 1.379(5) . ?
C108 C109 1.461(6) . ?
C109 C153 1.392(6) . ?
C109 C110 1.465(6) . ?
C110 C112 1.405(6) . ?
C111 C115 1.449(5) . ?
C111 C112 1.461(5) . ?
C112 C113 1.437(5) . ?
C113 C154 1.404(5) . ?
C113 C114 1.446(5) . ?
C114 C158 1.400(5) . ?
C114 C115 1.448(5) . ?
C115 C117 1.394(5) . ?
C116 C117 1.441(5) . ?
C116 C120 1.456(5) . ?
C117 C118 1.456(5) . ?
C118 C159 1.398(5) . ?
C118 C119 1.455(5) . ?
C119 C138 1.384(5) . ?
C119 C120 1.439(5) . ?
C120 C122 1.375(5) . ?
C121 C125 1.440(5) . ?
C121 C122 1.464(6) . ?
C122 C123 1.453(6) . ?
C123 C139 1.374(6) . ?
C123 C124 1.447(5) . ?
C124 C143 1.385(5) . ?
C124 C125 1.456(5) . ?
C125 C127 1.379(5) . ?
C126 C127 1.443(5) . ?
C126 C130 1.466(5) . ?
C127 C128 1.445(5) . ?
C128 C144 1.402(5) . ?
C128 C129 1.460(5) . ?
C129 C148 1.397(5) . ?
C129 C130 1.445(5) . ?
C131 C136 1.396(6) . ?
C131 C132 1.440(6) . ?
C131 C135 1.474(6) . ?
C132 C141 1.397(5) . ?
C132 C133 1.435(6) . ?
C133 C146 1.396(5) . ?
C133 C134 1.452(5) . ?
C134 C151 1.385(6) . ?
C134 C135 1.455(6) . ?
C135 C156 1.392(6) . ?
C136 C140 1.441(5) . ?
C136 C137 1.446(5) . ?
C137 C160 1.389(5) . ?
C137 C138 1.465(6) . ?
C138 C139 1.471(6) . ?
C139 C140 1.449(5) . ?
C140 C142 1.383(5) . ?
C141 C145 1.442(5) . ?
C141 C142 1.447(5) . ?
C142 C143 1.458(5) . ?
C143 C144 1.443(5) . ?
C144 C145 1.455(5) . ?
C145 C147 1.390(5) . ?
C146 C147 1.449(5) . ?
C146 C150 1.454(5) . ?
C147 C148 1.439(5) . ?
C148 C149 1.438(5) . ?
C149 C150 1.450(5) . ?
C150 C152 1.385(5) . ?
C151 C152 1.438(5) . ?
C151 C155 1.464(6) . ?
C152 C153 1.448(5) . ?
C153 C154 1.449(5) . ?
C154 C155 1.446(6) . ?
C155 C157 1.385(6) . ?
C156 C160 1.437(5) . ?
C156 C157 1.451(5) . ?
C157 C158 1.461(5) . ?
C158 C159 1.443(5) . ?
C159 C160 1.462(5) . ?
C202 C211 1.388(5) . ?
C202 C203 1.433(5) . ?
C203 C216 1.390(6) . ?
C203 C204 1.450(5) . ?
C204 C221 1.395(5) . ?
C204 C205 1.432(5) . ?
C205 C226 1.373(5) . ?
C206 C210 1.414(5) . ?
C206 C207 1.418(5) . ?
C207 C230 1.398(5) . ?
C207 C208 1.457(6) . ?
C208 C249 1.379(6) . ?
C208 C209 1.461(6) . ?
C209 C253 1.385(5) . ?
C209 C210 1.461(6) . ?
C210 C212 1.405(5) . ?
C211 C215 1.444(5) . ?
C211 C212 1.458(5) . ?
C212 C213 1.445(5) . ?
C213 C254 1.401(5) . ?
C213 C214 1.442(5) . ?
C214 C258 1.400(5) . ?
C214 C215 1.456(5) . ?
C215 C217 1.388(5) . ?
C216 C217 1.439(6) . ?
C216 C220 1.459(5) . ?
C217 C218 1.462(5) . ?
C218 C259 1.396(5) . ?
C218 C219 1.452(5) . ?
C219 C238 1.383(6) . ?
C219 C220 1.442(5) . ?
C220 C222 1.377(5) . ?
C221 C225 1.447(5) . ?
C221 C222 1.464(5) . ?
C222 C223 1.453(5) . ?
C223 C239 1.373(5) . ?
C223 C224 1.446(5) . ?
C224 C243 1.387(5) . ?
C224 C225 1.455(5) . ?
C225 C227 1.384(5) . ?
C226 C227 1.444(5) . ?
C226 C230 1.467(5) . ?
C227 C228 1.439(5) . ?
C228 C244 1.403(5) . ?
C228 C229 1.461(5) . ?
C229 C248 1.395(5) . ?
C229 C230 1.438(5) . ?
C231 C236 1.386(6) . ?
C231 C232 1.447(6) . ?
C231 C235 1.476(6) . ?
C232 C241 1.395(5) . ?
C232 C233 1.435(5) . ?
C233 C246 1.398(5) . ?
C233 C234 1.446(5) . ?
C234 C251 1.385(5) . ?
C234 C235 1.459(6) . ?
C235 C256 1.389(6) . ?
C236 C237 1.442(6) . ?
C236 C240 1.446(5) . ?
C237 C260 1.393(5) . ?
C237 C238 1.464(6) . ?
C238 C239 1.461(6) . ?
C239 C240 1.446(6) . ?
C240 C242 1.379(5) . ?
C241 C245 1.443(5) . ?
C241 C242 1.459(5) . ?
C242 C243 1.461(5) . ?
C243 C244 1.433(5) . ?
C244 C245 1.456(5) . ?
C245 C247 1.395(5) . ?
C246 C247 1.445(5) . ?
C246 C250 1.461(6) . ?
C247 C248 1.445(5) . ?
C248 C249 1.443(5) . ?
C249 C250 1.450(6) . ?
C250 C252 1.390(5) . ?
C251 C252 1.436(5) . ?
C251 C255 1.464(5) . ?
C252 C253 1.447(5) . ?
C253 C254 1.450(5) . ?
C254 C255 1.441(5) . ?
C255 C257 1.383(5) . ?
C256 C260 1.433(5) . ?
C256 C257 1.455(5) . ?
C257 C258 1.456(5) . ?
C258 C259 1.444(5) . ?
C259 C260 1.460(5) . ?
C301 C305 1.522(5) . ?
C301 C302 1.526(5) . ?
C301 C306 1.539(5) . ?
C301 C301 1.585(5) 2_666 ?
C302 C311 1.389(5) . ?
C302 C303 1.437(6) . ?
C303 C316 1.396(5) . ?
C303 C304 1.450(6) . ?
C304 C321 1.388(5) . ?
C304 C305 1.437(5) . ?
C305 C326 1.371(6) . ?
C306 C307 1.418(6) . ?
C306 C310 1.420(5) . ?
C307 C330 1.405(6) . ?
C307 C308 1.451(6) . ?
C308 C349 1.372(5) . ?
C308 C309 1.460(6) . ?
C309 C353 1.388(5) . ?
C309 C310 1.460(6) . ?
C310 C312 1.402(5) . ?
C311 C315 1.448(5) . ?
C311 C312 1.459(5) . ?
C312 C313 1.445(5) . ?
C313 C354 1.402(5) . ?
C313 C314 1.442(5) . ?
C314 C358 1.399(6) . ?
C314 C315 1.454(5) . ?
C315 C317 1.388(5) . ?
C316 C317 1.438(5) . ?
C316 C320 1.458(5) . ?
C317 C318 1.461(5) . ?
C318 C359 1.398(5) . ?
C318 C319 1.455(5) . ?
C319 C338 1.384(6) . ?
C319 C320 1.442(5) . ?
C320 C322 1.375(5) . ?
C321 C325 1.437(5) . ?
C321 C322 1.470(5) . ?
C322 C323 1.462(5) . ?
C323 C339 1.375(5) . ?
C323 C324 1.444(5) . ?
C324 C343 1.387(5) . ?
C324 C325 1.452(5) . ?
C325 C327 1.381(6) . ?
C326 C327 1.443(6) . ?
C326 C330 1.465(6) . ?
C327 C328 1.448(6) . ?
C328 C344 1.402(5) . ?
C328 C329 1.461(5) . ?
C329 C348 1.396(5) . ?
C329 C330 1.442(5) . ?
C331 C336 1.392(6) . ?
C331 C332 1.440(6) . ?
C331 C335 1.474(6) . ?
C332 C341 1.398(5) . ?
C332 C333 1.437(6) . ?
C333 C346 1.389(5) . ?
C333 C334 1.442(5) . ?
C334 C351 1.385(5) . ?
C334 C335 1.455(6) . ?
C335 C356 1.388(6) . ?
C336 C340 1.445(6) . ?
C336 C337 1.451(5) . ?
C337 C360 1.392(5) . ?
C337 C338 1.463(6) . ?
C338 C339 1.470(6) . ?
C339 C340 1.447(6) . ?
C340 C342 1.388(5) . ?
C341 C345 1.443(5) . ?
C341 C342 1.452(5) . ?
C342 C343 1.463(5) . ?
C343 C344 1.435(5) . ?
C344 C345 1.451(5) . ?
C345 C347 1.392(5) . ?
C346 C347 1.446(5) . ?
C346 C350 1.452(5) . ?
C347 C348 1.444(5) . ?
C348 C349 1.440(5) . ?
C349 C350 1.447(5) . ?
C350 C352 1.381(5) . ?
C351 C352 1.438(5) . ?
C351 C355 1.458(5) . ?
C352 C353 1.451(5) . ?
C353 C354 1.447(5) . ?
C354 C355 1.439(5) . ?
C355 C357 1.383(6) . ?
C356 C360 1.430(5) . ?
C356 C357 1.454(5) . ?
C357 C358 1.462(5) . ?
C358 C359 1.443(6) . ?
C359 C360 1.458(5) . ?
C402 C411 1.383(5) . ?
C402 C403 1.437(5) . ?
C403 C416 1.393(5) . ?
C403 C404 1.450(6) . ?
C404 C421 1.393(5) . ?
C404 C405 1.434(5) . ?
C405 C426 1.375(5) . ?
C406 C410 1.417(6) . ?
C406 C407 1.426(5) . ?
C407 C430 1.405(5) . ?
C407 C408 1.453(5) . ?
C408 C449 1.377(5) . ?
C408 C409 1.457(6) . ?
C409 C453 1.388(6) . ?
C409 C410 1.464(6) . ?
C410 C412 1.408(6) . ?
C411 C415 1.446(6) . ?
C411 C412 1.462(6) . ?
C412 C413 1.444(5) . ?
C413 C454 1.404(5) . ?
C413 C414 1.446(6) . ?
C414 C458 1.400(5) . ?
C414 C415 1.464(5) . ?
C415 C417 1.389(6) . ?
C416 C417 1.437(5) . ?
C416 C420 1.459(5) . ?
C417 C418 1.460(5) . ?
C418 C459 1.395(5) . ?
C418 C419 1.456(5) . ?
C419 C438 1.383(5) . ?
C419 C420 1.442(5) . ?
C420 C422 1.373(5) . ?
C421 C425 1.441(5) . ?
C421 C422 1.465(5) . ?
C422 C423 1.454(6) . ?
C423 C439 1.375(6) . ?
C423 C424 1.444(6) . ?
C424 C443 1.388(5) . ?
C424 C425 1.455(5) . ?
C425 C427 1.384(5) . ?
C426 C427 1.441(5) . ?
C426 C430 1.469(5) . ?
C427 C428 1.442(5) . ?
C428 C444 1.400(5) . ?
C428 C429 1.460(5) . ?
C429 C448 1.398(5) . ?
C429 C430 1.445(5) . ?
C431 C436 1.391(6) . ?
C431 C432 1.444(6) . ?
C431 C435 1.476(6) . ?
C432 C441 1.398(5) . ?
C432 C433 1.440(6) . ?
C433 C446 1.394(5) . ?
C433 C434 1.447(6) . ?
C434 C451 1.388(5) . ?
C434 C435 1.459(6) . ?
C435 C456 1.394(6) . ?
C436 C440 1.442(5) . ?
C436 C437 1.447(5) . ?
C437 C460 1.393(5) . ?
C437 C438 1.462(5) . ?
C438 C439 1.464(6) . ?
C439 C440 1.451(5) . ?
C440 C442 1.382(5) . ?
C441 C445 1.439(6) . ?
C441 C442 1.454(5) . ?
C442 C443 1.462(5) . ?
C443 C444 1.433(5) . ?
C444 C445 1.460(5) . ?
C445 C447 1.392(5) . ?
C446 C447 1.446(5) . ?
C446 C450 1.458(5) . ?
C447 C448 1.440(5) . ?
C448 C449 1.436(5) . ?
C449 C450 1.451(5) . ?
C450 C452 1.384(5) . ?
C451 C452 1.436(5) . ?
C451 C455 1.461(5) . ?
C452 C453 1.451(5) . ?
C453 C454 1.448(5) . ?
C454 C455 1.443(5) . ?
C455 C457 1.383(5) . ?
C456 C460 1.436(5) . ?
C456 C457 1.455(5) . ?
C457 C458 1.458(5) . ?
C458 C459 1.446(5) . ?
C459 C460 1.461(5) . ?
Cr1 C5 2.1301(15) . ?
Cr1 C8 2.1307(15) . ?
Cr1 C6 2.1308(15) . ?
Cr1 C9 2.1331(15) . ?
Cr1 C7 2.1340(15) . ?
Cr1 C4 2.1344(15) . ?
Cr1 C1 2.1358(15) . ?
Cr1 C10 2.1388(15) . ?
Cr1 C3 2.1393(16) . ?
Cr1 C12 2.1397(15) . ?
Cr1 C2 2.1400(15) . ?
Cr1 C11 2.1421(15) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
Cr2A C20A 2.1294(17) . ?
Cr2A C17A 2.1316(17) . ?
Cr2A C18A 2.1318(17) . ?
Cr2A C21A 2.1320(17) . ?
Cr2A C16A 2.1344(17) . ?
Cr2A C19A 2.1344(17) . ?
Cr2A C13A 2.1348(17) . ?
Cr2A C15A 2.1373(18) . ?
Cr2A C14A 2.1375(17) . ?
Cr2A C22A 2.1395(16) . ?
Cr2A C24A 2.1419(17) . ?
Cr2A C23A 2.1444(16) . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
Cr2B C20B 2.1293(16) . ?
Cr2B C18B 2.1315(16) . ?
Cr2B C17B 2.1318(16) . ?
Cr2B C21B 2.1321(16) . ?
Cr2B C13B 2.1342(16) . ?
Cr2B C19B 2.1344(16) . ?
Cr2B C16B 2.1348(16) . ?
Cr2B C14B 2.1372(17) . ?
Cr2B C15B 2.1374(17) . ?
Cr2B C22B 2.1400(16) . ?
Cr2B C24B 2.1423(16) . ?
Cr2B C23B 2.1451(16) . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
Cl1S C1S 1.7295(13) . ?
Cl2S C6S 1.7209(14) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3S C7S 1.7295(17) . ?
Cl4S C12S 1.7224(17) . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
Cl5S C13S 1.7293(17) . ?
Cl6S C18S 1.7232(17) . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
C16S C17S 1.3900 . ?
C17S C18S 1.3900 . ?
