# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C70dimerCryptandK
_database_code_depnum_ccdc_archive 'CCDC 1879466'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'salt of negatively charged C70 dimer with cryptand[2.2.2] potassium, n-hexane/o-dichlobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'C140, 2(C18 H36 N2 O6 K), 2.25(C6 H4 Cl2), 0.75(C6 H14)'
_chemical_formula_sum            'C194 H91.50 Cl4.50 K2 N4 O12'
_chemical_formula_weight         2907.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.2040(3)
_cell_length_b                   19.6028(2)
_cell_length_c                   24.4250(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.692(1)
_cell_angle_gamma                90
_cell_volume                     12655.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    60493
_cell_measurement_theta_min      2.1820
_cell_measurement_theta_max      28.6530

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             5976
_exptl_transmission_factor_min   0.850
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      110(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            146987
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30837
_reflns_number_gt                24012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+10.9761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30837
_refine_ls_number_parameters     2113
_refine_ls_number_restraints     1559
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT411_C70dimer-CryptandK  
;
PROBLEM: Short Inter H...H Contact  H41H     ..H15B     .       1.77 Ang.  
RESPONSE: H15B protrudes from severely disordered hexane group,  
although the disorder model is given by 3 hexane configurations 
but it is still not complete, so there can be a dummy contact
;
_vrf_PLAT214_C70dimer-CryptandK  
;
PROBLEM: Atom C6        (Anion/Solvent) ADP max/min Ratio        4.2 prolat
RESPONSE: C6 belongs to severely disordered solvent group given by 4 PARTs,  
and there are high correlations between ADP of close atoms. Restraints could 
lower the ratio but that is meaningless. 
;
_vrf_PLAT112_C70dimer-CryptandK  
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         C         96 %Fit  
RESPONSE: Indeed the structure is close to C-centered one but there are 
relatively strong reflections violating C-centering symmetry
;
_vrf_PLAT221_C70dimer-CryptandK  
;
PROBLEM: Solv./Anion  Resd10  C   Ueq(max)/Ueq(min) Range        8.6 Ratio 
RESPONSE: These atoms belong to severely disordered solvent group given 
by 4 PARTs, and there are high correlations between ADP of close atoms. 
Restraints could lower the ratio but that is meaningless.
;
# end Validation Reply Form

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
C101 C 0.25791(6) 0.72389(9) 0.99064(7) 0.0189(3) Uani 1 1 d . U . . .
C102 C 0.26963(7) 0.72049(9) 0.93220(7) 0.0190(3) Uani 1 1 d . U . . .
C103 C 0.32306(7) 0.72348(9) 0.93730(8) 0.0195(3) Uani 1 1 d . U . . .
C104 C 0.34841(7) 0.71687(9) 0.99603(8) 0.0197(3) Uani 1 1 d . U . . .
C105 C 0.31081(7) 0.70954(9) 1.02799(7) 0.0194(3) Uani 1 1 d . U . . .
C106 C 0.22231(6) 0.66651(9) 0.99660(8) 0.0195(3) Uani 1 1 d . U . . .
C107 C 0.23967(7) 0.68542(9) 0.88740(7) 0.0203(3) Uani 1 1 d . U . . .
C108 C 0.34502(7) 0.69566(9) 0.89586(8) 0.0218(3) Uani 1 1 d . U . . .
C109 C 0.39491(7) 0.68256(10) 1.01155(8) 0.0222(3) Uani 1 1 d . U . . .
C110 C 0.31942(7) 0.66424(9) 1.07242(7) 0.0204(3) Uani 1 1 d . U . . .
C111 C 0.27979(7) 0.61883(9) 1.08184(7) 0.0214(3) Uani 1 1 d . U . . .
C112 C 0.23342(7) 0.61993(9) 1.04204(8) 0.0201(3) Uani 1 1 d . U . . .
C113 C 0.19345(6) 0.63064(9) 0.94980(8) 0.0202(3) Uani 1 1 d . U . . .
C114 C 0.19920(6) 0.64032(9) 0.89504(8) 0.0209(3) Uani 1 1 d . U . . .
C115 C 0.26206(7) 0.65446(9) 0.84550(7) 0.0214(3) Uani 1 1 d . U . . .
C116 C 0.31356(7) 0.65999(9) 0.84926(7) 0.0219(3) Uani 1 1 d . U . . .
C117 C 0.39207(7) 0.65829(10) 0.91220(8) 0.0234(3) Uani 1 1 d . U . . .
C118 C 0.41629(6) 0.65182(10) 0.96851(8) 0.0233(3) Uani 1 1 d . U . . .
C119 C 0.40362(7) 0.63614(10) 1.05798(8) 0.0231(3) Uani 1 1 d . U . . .
C120 C 0.36653(7) 0.62669(10) 1.08771(7) 0.0218(3) Uani 1 1 d . U . . .
C121 C 0.35615(7) 0.55962(10) 1.10564(7) 0.0229(3) Uani 1 1 d . U . . .
C123 C 0.20782(7) 0.55540(10) 1.02467(8) 0.0212(3) Uani 1 1 d . U . . .
C124 C 0.18282(6) 0.56212(9) 0.96715(8) 0.0209(3) Uani 1 1 d . U . . .
C122 C 0.30243(7) 0.55489(10) 1.10132(7) 0.0222(3) Uani 1 1 d . U . . .
C125 C 0.19781(6) 0.58279(10) 0.85875(7) 0.0215(3) Uani 1 1 d . U . . .
C126 C 0.23619(7) 0.59143(10) 0.82756(7) 0.0219(3) Uani 1 1 d . U . . .
C127 C 0.34109(7) 0.60155(10) 0.83613(7) 0.0235(3) Uani 1 1 d . U . . .
C128 C 0.38974(7) 0.60057(10) 0.87471(8) 0.0236(3) Uani 1 1 d . U . . .
C129 C 0.43903(6) 0.58744(10) 0.98931(8) 0.0240(4) Uani 1 1 d . U . . .
C130 C 0.43101(6) 0.57765(10) 1.04455(8) 0.0238(3) Uani 1 1 d . U . . .
C131 C 0.42371(7) 0.51167(10) 1.06477(8) 0.0237(3) Uani 1 1 d . U . . .
C132 C 0.38485(7) 0.50222(10) 1.09662(7) 0.0235(3) Uani 1 1 d . U . . .
C133 C 0.27684(7) 0.49134(10) 1.08775(7) 0.0227(3) Uani 1 1 d . U . . .
C134 C 0.22733(7) 0.49207(10) 1.04779(8) 0.0222(3) Uani 1 1 d . U . . .
C135 C 0.17631(6) 0.50570(10) 0.92996(8) 0.0218(3) Uani 1 1 d . U . . .
C136 C 0.18429(6) 0.51597(10) 0.87324(8) 0.0219(3) Uani 1 1 d . U . . .
C137 C 0.26155(7) 0.53506(10) 0.81080(7) 0.0225(3) Uani 1 1 d . U . . .
C138 C 0.31607(7) 0.54031(10) 0.81506(7) 0.0231(3) Uani 1 1 d . U . . .
C139 C 0.41438(7) 0.53840(10) 0.89328(8) 0.0242(4) Uani 1 1 d . U . . .
C140 C 0.43986(6) 0.53138(10) 0.95284(8) 0.0243(4) Uani 1 1 d . U . . .
C141 C 0.44309(6) 0.46582(10) 0.97766(9) 0.0246(4) Uani 1 1 d . U . . .
C142 C 0.43517(6) 0.45611(10) 1.03281(8) 0.0246(4) Uani 1 1 d . U . . .
C143 C 0.36083(7) 0.43774(10) 1.09481(7) 0.0241(4) Uani 1 1 d . U . . .
C144 C 0.30735(7) 0.43289(10) 1.08997(7) 0.0235(3) Uani 1 1 d . U . . .
C145 C 0.21164(7) 0.43390(10) 1.01357(8) 0.0227(3) Uani 1 1 d . U . . .
C146 C 0.18666(6) 0.44051(9) 0.95545(8) 0.0220(3) Uani 1 1 d . U . . .
C147 C 0.20260(7) 0.46089(10) 0.84672(8) 0.0224(3) Uani 1 1 d . U . . .
C148 C 0.24049(7) 0.46995(10) 0.81535(7) 0.0229(3) Uani 1 1 d . U . . .
C149 C 0.34548(7) 0.47984(10) 0.82447(8) 0.0242(4) Uani 1 1 d . U . . .
C150 C 0.39414(7) 0.47891(10) 0.86326(8) 0.0243(4) Uani 1 1 d . U . . .
C151 C 0.40117(7) 0.41194(10) 0.88867(8) 0.0244(4) Uani 1 1 d . U . . .
C152 C 0.42512(7) 0.40559(10) 0.94491(8) 0.0248(4) Uani 1 1 d . U . . .
C153 C 0.41254(7) 0.38963(10) 1.03469(8) 0.0247(4) Uani 1 1 d . U . . .
C154 C 0.37586(7) 0.38116(10) 1.06476(8) 0.0246(4) Uani 1 1 d . U . . .
C155 C 0.28934(7) 0.37245(10) 1.05717(8) 0.0236(3) Uani 1 1 d . U . . .
C156 C 0.24239(7) 0.37291(9) 1.01973(8) 0.0231(3) Uani 1 1 d . U . . .
C157 C 0.20184(6) 0.38384(9) 0.92539(8) 0.0223(3) Uani 1 1 d . U . . .
C158 C 0.20983(7) 0.39377(9) 0.87223(8) 0.0223(3) Uani 1 1 d . U . . .
C159 C 0.27103(7) 0.40900(10) 0.82132(7) 0.0232(3) Uani 1 1 d . U . . .
C160 C 0.32263(7) 0.41356(10) 0.82558(7) 0.0240(4) Uani 1 1 d . U . . .
C161 C 0.35713(7) 0.37082(10) 0.86496(8) 0.0233(3) Uani 1 1 d . U . . .
C162 C 0.40674(7) 0.35774(10) 0.98026(8) 0.0246(4) Uani 1 1 d . U . . .
C163 C 0.33163(7) 0.33981(9) 1.04189(8) 0.0234(3) Uani 1 1 d . U . . .
C164 C 0.23599(7) 0.34104(9) 0.96520(8) 0.0225(3) Uani 1 1 d . U . . .
C165 C 0.25171(7) 0.36122(9) 0.85602(8) 0.0224(3) Uani 1 1 d . U . . .
C166 C 0.28498(7) 0.31988(9) 0.89429(8) 0.0222(3) Uani 1 1 d . U . . .
C167 C 0.33899(7) 0.32474(9) 0.89897(8) 0.0232(3) Uani 1 1 d . U . . .
C168 C 0.36418(7) 0.31796(9) 0.95753(8) 0.0234(3) Uani 1 1 d . U . . .
C169 C 0.32569(7) 0.30898(9) 0.98947(8) 0.0231(3) Uani 1 1 d . U . . .
C170 C 0.27680(7) 0.31000(9) 0.95008(8) 0.0222(3) Uani 1 1 d . U . . .
C201 C 0.23829(6) 0.79668(9) 1.00304(7) 0.0189(3) Uani 1 1 d . U . . .
C202 C 0.18529(7) 0.81235(9) 0.96634(8) 0.0197(3) Uani 1 1 d . U . . .
C203 C 0.14822(7) 0.80576(9) 0.99898(8) 0.0202(3) Uani 1 1 d . U . . .
C204 C 0.17394(7) 0.79801(9) 1.05747(8) 0.0198(3) Uani 1 1 d . U . . .
C205 C 0.22722(7) 0.79991(9) 1.06169(7) 0.0188(3) Uani 1 1 d . U . . .
C206 C 0.27423(6) 0.85360(9) 0.99701(7) 0.0184(3) Uani 1 1 d . U . . .
C207 C 0.17689(7) 0.85825(9) 0.92228(7) 0.0204(3) Uani 1 1 d . U . . .
C208 C 0.10225(6) 0.84142(9) 0.98445(8) 0.0220(3) Uani 1 1 d . U . . .
C209 C 0.15287(7) 0.82604(9) 1.09968(8) 0.0213(3) Uani 1 1 d . U . . .
C210 C 0.25796(6) 0.83387(9) 1.10651(7) 0.0187(3) Uani 1 1 d . U . . .
C211 C 0.29887(6) 0.87812(9) 1.09878(7) 0.0189(3) Uani 1 1 d . U . . .
C212 C 0.30406(6) 0.88821(9) 1.04377(8) 0.0181(3) Uani 1 1 d . U . . .
C213 C 0.26358(7) 0.90058(9) 0.95194(7) 0.0194(3) Uani 1 1 d . U . . .
C214 C 0.21692(7) 0.90303(9) 0.91259(7) 0.0207(3) Uani 1 1 d . U . . .
C215 C 0.13030(7) 0.89739(9) 0.90801(7) 0.0217(3) Uani 1 1 d . U . . .
C216 C 0.09361(6) 0.88840(9) 0.93838(8) 0.0221(3) Uani 1 1 d . U . . .
C217 C 0.08173(6) 0.87218(10) 1.02828(8) 0.0229(3) Uani 1 1 d . U . . .
C218 C 0.10628(7) 0.86454(9) 1.08428(8) 0.0224(3) Uani 1 1 d . U . . .
C219 C 0.18512(7) 0.86042(9) 1.14624(8) 0.0212(3) Uani 1 1 d . U . . .
C220 C 0.23654(7) 0.86480(9) 1.14931(7) 0.0198(3) Uani 1 1 d . U . . .
C221 C 0.26351(7) 0.92711(9) 1.16744(7) 0.0203(3) Uani 1 1 d . U . . .
C222 C 0.31547(6) 0.95671(9) 1.02696(8) 0.0186(3) Uani 1 1 d . U . . .
C223 C 0.29017(6) 0.96449(9) 0.96952(8) 0.0196(3) Uani 1 1 d . U . . .
C224 C 0.30156(6) 0.93522(9) 1.13569(7) 0.0194(3) Uani 1 1 d . U . . .
C225 C 0.19501(7) 0.96767(10) 0.89382(7) 0.0212(3) Uani 1 1 d . U . . .
C226 C 0.14145(7) 0.96420(10) 0.89042(7) 0.0215(3) Uani 1 1 d . U . . .
C227 C 0.06722(6) 0.94746(10) 0.95275(8) 0.0226(3) Uani 1 1 d . U . . .
C228 C 0.05980(6) 0.93725(10) 1.00812(8) 0.0228(3) Uani 1 1 d . U . . .
C229 C 0.10966(7) 0.92161(10) 1.12232(8) 0.0225(3) Uani 1 1 d . U . . .
C230 C 0.15858(7) 0.91945(10) 1.16032(7) 0.0216(3) Uani 1 1 d . U . . .
C231 C 0.18471(7) 0.97994(10) 1.18145(7) 0.0215(3) Uani 1 1 d . U . . .
C232 C 0.23918(7) 0.98392(10) 1.18510(7) 0.0207(3) Uani 1 1 d . U . . .
C233 C 0.31583(6) 1.00189(9) 1.12164(8) 0.0200(3) Uani 1 1 d . U . . .
C234 C 0.32313(6) 1.01260(9) 1.06470(8) 0.0197(3) Uani 1 1 d . U . . .
C235 C 0.27142(7) 1.02848(9) 0.94724(7) 0.0203(3) Uani 1 1 d . U . . .
C236 C 0.22146(7) 1.03058(10) 0.90778(7) 0.0211(3) Uani 1 1 d . U . . .
C237 C 0.11365(7) 1.02211(10) 0.90042(7) 0.0220(3) Uani 1 1 d . U . . .
C238 C 0.07511(6) 1.01340(10) 0.93282(8) 0.0225(3) Uani 1 1 d . U . . .
C239 C 0.05996(6) 0.99304(10) 1.04507(8) 0.0223(3) Uani 1 1 d . U . . .
C240 C 0.08579(7) 0.98497(10) 1.10455(8) 0.0228(3) Uani 1 1 d . U . . .
C241 C 0.10742(7) 1.04345(10) 1.13482(8) 0.0223(3) Uani 1 1 d . U . . .
C242 C 0.15607(7) 1.04109(10) 1.17294(7) 0.0222(3) Uani 1 1 d . U . . .
C243 C 0.26120(7) 1.04863(10) 1.18099(7) 0.0210(3) Uani 1 1 d . U . . .
C244 C 0.29866(6) 1.05724(9) 1.14910(7) 0.0206(3) Uani 1 1 d . U . . .
C245 C 0.31360(6) 1.07814(9) 1.03984(8) 0.0205(3) Uani 1 1 d . U . . .
C246 C 0.28811(6) 1.08593(9) 0.98185(8) 0.0206(3) Uani 1 1 d . U . . .
C247 C 0.19186(7) 1.08984(10) 0.90665(7) 0.0213(3) Uani 1 1 d . U . . .
C248 C 0.13835(7) 1.08604(10) 0.90240(7) 0.0219(3) Uani 1 1 d . U . . .
C249 C 0.06458(6) 1.06899(10) 0.96549(8) 0.0227(3) Uani 1 1 d . U . . .
C250 C 0.05719(6) 1.05894(10) 1.02082(8) 0.0227(3) Uani 1 1 d . U . . .
C251 C 0.07618(6) 1.11861(10) 1.05401(8) 0.0226(3) Uani 1 1 d . U . . .
C252 C 0.10092(7) 1.11080(10) 1.11000(8) 0.0227(3) Uani 1 1 d . U . . .
C253 C 0.17991(7) 1.10692(10) 1.17242(7) 0.0228(3) Uani 1 1 d . U . . .
C254 C 0.23141(7) 1.11031(10) 1.17589(7) 0.0219(3) Uani 1 1 d . U . . .
C255 C 0.29215(6) 1.12456(9) 1.12408(8) 0.0216(3) Uani 1 1 d . U . . .
C256 C 0.29960(6) 1.13493(9) 1.07078(8) 0.0212(3) Uani 1 1 d . U . . .
C257 C 0.25815(7) 1.14769(9) 0.97683(8) 0.0210(3) Uani 1 1 d . U . . .
C258 C 0.21083(7) 1.14942(9) 0.93982(8) 0.0215(3) Uani 1 1 d . U . . .
C259 C 0.12456(7) 1.14282(9) 0.93339(8) 0.0221(3) Uani 1 1 d . U . . .
C260 C 0.08814(7) 1.13497(9) 0.96402(8) 0.0225(3) Uani 1 1 d . U . . .
C261 C 0.09499(7) 1.16608(9) 1.01877(8) 0.0225(3) Uani 1 1 d . U . . .
C262 C 0.14561(7) 1.15078(10) 1.13356(8) 0.0223(3) Uani 1 1 d . U . . .
C263 C 0.25084(7) 1.15795(9) 1.14116(8) 0.0219(3) Uani 1 1 d . U . . .
C264 C 0.26567(7) 1.17859(9) 1.03160(8) 0.0213(3) Uani 1 1 d . U . . .
C265 C 0.16942(7) 1.18278(9) 0.95614(8) 0.0219(3) Uani 1 1 d . U . . .
C266 C 0.17632(7) 1.21282(9) 1.00891(8) 0.0213(3) Uani 1 1 d . U . . .
C267 C 0.13826(7) 1.20457(9) 1.04132(8) 0.0218(3) Uani 1 1 d . U . . .
C268 C 0.16400(7) 1.19676(9) 1.09960(8) 0.0221(3) Uani 1 1 d . U . . .
C269 C 0.21800(7) 1.20033(9) 1.10360(8) 0.0216(3) Uani 1 1 d . U . . .
C270 C 0.22555(7) 1.21050(9) 1.04777(8) 0.0216(3) Uani 1 1 d . U . . .
K1 K 0.45127(2) 0.65501(2) 0.30219(2) 0.01832(8) Uani 1 1 d . U . . .
N11 N 0.34986(5) 0.59800(8) 0.30332(6) 0.0205(3) Uani 1 1 d . U . . .
N12 N 0.55392(6) 0.71109(9) 0.30273(7) 0.0272(3) Uani 1 1 d . U . . .
O11 O 0.36555(5) 0.73512(7) 0.26321(5) 0.0243(3) Uani 1 1 d . U . . .
O12 O 0.45841(5) 0.77850(7) 0.24371(6) 0.0255(3) Uani 1 1 d . U . . .
O15 O 0.41760(5) 0.53567(7) 0.24187(5) 0.0238(3) Uani 1 1 d . U . . .
O16 O 0.52000(5) 0.57540(8) 0.25839(6) 0.0288(3) Uani 1 1 d . U . . .
C301 C 0.31373(7) 0.65469(10) 0.29696(8) 0.0245(4) Uani 1 1 d . U . . .
H30A H 0.319666 0.680014 0.332997 0.029 Uiso 1 1 calc R U . . .
H30B H 0.279028 0.635778 0.289306 0.029 Uiso 1 1 calc R U . . .
C302 C 0.31703(7) 0.70393(11) 0.25053(8) 0.0268(4) Uani 1 1 d . U . . .
H30C H 0.311576 0.679327 0.214188 0.032 Uiso 1 1 calc R U . . .
H30D H 0.290463 0.739262 0.247093 0.032 Uiso 1 1 calc R U . . .
C303 C 0.36868(7) 0.78685(11) 0.22350(9) 0.0297(4) Uani 1 1 d . U . . .
H30E H 0.339998 0.818948 0.219906 0.036 Uiso 1 1 calc R U . . .
H30F H 0.366992 0.766203 0.186107 0.036 Uiso 1 1 calc R U . . .
C304 C 0.41749(8) 0.82400(10) 0.24323(9) 0.0293(4) Uani 1 1 d . U . . .
H30G H 0.418991 0.862862 0.217789 0.035 Uiso 1 1 calc R U . . .
H30H H 0.420017 0.842191 0.281607 0.035 Uiso 1 1 calc R U . . .
C305 C 0.50533(8) 0.81356(11) 0.25940(10) 0.0343(4) Uani 1 1 d . U . . .
H30I H 0.509332 0.833646 0.297385 0.041 Uiso 1 1 calc R U . . .
H30J H 0.506036 0.851071 0.232453 0.041 Uiso 1 1 calc R U . . .
C306 C 0.54810(8) 0.76465(13) 0.25952(9) 0.0356(5) Uani 1 1 d . U . . .
H30K H 0.542360 0.742758 0.222016 0.043 Uiso 1 1 calc R U . . .
H30L H 0.580066 0.790802 0.265569 0.043 Uiso 1 1 calc R U . . .
C307 C 0.35285(7) 0.56265(10) 0.35706(8) 0.0248(4) Uani 1 1 d . U . . .
H30M H 0.370726 0.518772 0.356435 0.030 Uiso 1 1 calc R U . A 1
H30N H 0.318086 0.552113 0.360376 0.030 Uiso 1 1 calc R U . A 1
C308 C 0.37928(18) 0.6020(2) 0.4080(2) 0.0233(8) Uani 0.900(5) 1 d . U P B 1
H30O H 0.361314 0.645536 0.409837 0.028 Uiso 0.900(5) 1 calc R U P B 1
H30P H 0.378912 0.575435 0.442436 0.028 Uiso 0.900(5) 1 calc R U P B 1
O13A O 0.43013(7) 0.61545(12) 0.40575(7) 0.0235(4) Uani 0.900(5) 1 d . U P B 1
C309 C 0.45501(17) 0.6572(3) 0.45143(19) 0.0335(9) Uani 0.900(5) 1 d . U P B 1
H30Q H 0.449461 0.638595 0.487169 0.040 Uiso 0.900(5) 1 calc R U P B 1
H30R H 0.440766 0.703893 0.446463 0.040 Uiso 0.900(5) 1 calc R U P B 1
C310 C 0.51058(8) 0.65970(15) 0.45408(9) 0.0333(6) Uani 0.900(5) 1 d . U P B 1
H31A H 0.528269 0.685869 0.487643 0.040 Uiso 0.900(5) 1 calc R U P B 1
H31B H 0.524624 0.612882 0.457174 0.040 Uiso 0.900(5) 1 calc R U P B 1
O14A O 0.51808(6) 0.69138(13) 0.40449(7) 0.0270(4) Uani 0.900(5) 1 d . U P B 1
C311 C 0.57051(17) 0.6951(3) 0.40751(16) 0.0312(7) Uani 0.900(5) 1 d . U P B 1
H31C H 0.584402 0.649008 0.404316 0.037 Uiso 0.900(5) 1 calc R U P B 1
H31D H 0.588562 0.715362 0.443847 0.037 Uiso 0.900(5) 1 calc R U P B 1
C319 C 0.375(2) 0.614(3) 0.410(2) 0.021(5) Uiso 0.100(5) 1 d . U P B 2
H31E H 0.351300 0.651854 0.411485 0.025 Uiso 0.100(5) 1 calc R U P B 2
H31F H 0.381881 0.589074 0.446557 0.025 Uiso 0.100(5) 1 calc R U P B 2
O13B O 0.4210(7) 0.6385(10) 0.3983(8) 0.023(4) Uiso 0.100(5) 1 d . U P B 2
C320 C 0.4486(18) 0.667(3) 0.454(2) 0.031(5) Uiso 0.100(5) 1 d . U P B 2
H32A H 0.462304 0.630642 0.482042 0.038 Uiso 0.100(5) 1 calc R U P B 2
H32B H 0.427486 0.698710 0.470466 0.038 Uiso 0.100(5) 1 calc R U P B 2
C321 C 0.4924(7) 0.7057(10) 0.4318(8) 0.021(5) Uiso 0.100(5) 1 d . . P B 2
H32C H 0.476885 0.738544 0.401893 0.025 Uiso 0.100(5) 1 calc R U P B 2
H32D H 0.514504 0.731379 0.463045 0.025 Uiso 0.100(5) 1 calc R U P B 2
O14B O 0.5211(5) 0.6576(9) 0.4104(6) 0.020(3) Uiso 0.100(5) 1 d . U P B 2
C322 C 0.5726(19) 0.702(3) 0.3982(19) 0.027(5) Uiso 0.100(5) 1 d . U P B 2
H32E H 0.584046 0.731001 0.432238 0.033 Uiso 0.100(5) 1 calc R U P B 2
H32F H 0.599175 0.667329 0.400289 0.033 Uiso 0.100(5) 1 calc R U P B 2
C312 C 0.57681(8) 0.73986(12) 0.35862(9) 0.0329(5) Uani 1 1 d . U . . .
H31G H 0.561330 0.784935 0.361876 0.040 Uiso 1 1 calc R U . B 1
H31H H 0.613361 0.747175 0.361658 0.040 Uiso 1 1 calc R U . B 1
C313 C 0.33441(7) 0.54979(11) 0.25631(8) 0.0274(4) Uani 1 1 d . U . . .
H31I H 0.324319 0.575919 0.220728 0.033 Uiso 1 1 calc R U . . .
H31J H 0.304365 0.524240 0.261252 0.033 Uiso 1 1 calc R U . . .
C314 C 0.37506(8) 0.49951(10) 0.25122(9) 0.0291(4) Uani 1 1 d . U . . .
H31K H 0.385096 0.472238 0.286203 0.035 Uiso 1 1 calc R U . . .
H31L H 0.362037 0.467965 0.219447 0.035 Uiso 1 1 calc R U . . .
C315 C 0.45640(8) 0.49000(11) 0.23521(9) 0.0302(4) Uani 1 1 d . U . . .
H31M H 0.441969 0.454334 0.207324 0.036 Uiso 1 1 calc R U . . .
H31N H 0.471420 0.467399 0.271565 0.036 Uiso 1 1 calc R U . . .
C316 C 0.49617(8) 0.52877(12) 0.21563(9) 0.0329(5) Uani 1 1 d . U . . .
H31O H 0.521599 0.496790 0.207270 0.040 Uiso 1 1 calc R U . . .
H31P H 0.480715 0.553989 0.180672 0.040 Uiso 1 1 calc R U . . .
C317 C 0.56048(8) 0.61044(13) 0.24262(9) 0.0373(5) Uani 1 1 d . U . . .
H31Q H 0.547168 0.638048 0.208374 0.045 Uiso 1 1 calc R U . . .
H31R H 0.584993 0.577104 0.234132 0.045 Uiso 1 1 calc R U . . .
C318 C 0.58632(7) 0.65603(13) 0.29031(10) 0.0352(5) Uani 1 1 d . U . . .
H31S H 0.598024 0.627934 0.324598 0.042 Uiso 1 1 calc R U . . .
H31T H 0.616554 0.676499 0.280880 0.042 Uiso 1 1 calc R U . . .
K2 K 0.04551(2) 0.64741(2) 0.19495(2) 0.01726(8) Uani 1 1 d . U . . .
N21 N -0.05930(6) 0.68487(9) 0.20286(6) 0.0246(3) Uani 1 1 d . U . . .
N22 N 0.14857(5) 0.60943(8) 0.18738(6) 0.0192(3) Uani 1 1 d . U . . .
O21 O -0.01328(5) 0.55051(7) 0.23810(5) 0.0265(3) Uani 1 1 d . U . . .
O22 O 0.09082(5) 0.52867(7) 0.24941(5) 0.0226(3) Uani 1 1 d . U . . .
O23 O -0.02522(5) 0.69204(7) 0.09837(5) 0.0237(3) Uani 1 1 d . U . . .
O24 O 0.06625(5) 0.63388(7) 0.08986(5) 0.0212(3) Uani 1 1 d . U . . .
O25 O 0.03139(5) 0.76643(7) 0.25502(6) 0.0261(3) Uani 1 1 d . U . . .
O26 O 0.12487(5) 0.74188(7) 0.22820(6) 0.0249(3) Uani 1 1 d . U . . .
C401 C -0.08599(7) 0.62315(12) 0.21419(9) 0.0306(4) Uani 1 1 d . U . . .
H40A H -0.097546 0.597540 0.178523 0.037 Uiso 1 1 calc R U . . .
H40B H -0.116433 0.637070 0.226970 0.037 Uiso 1 1 calc R U . . .
C402 C -0.05481(7) 0.57624(12) 0.25767(9) 0.0327(5) Uani 1 1 d . U . . .
H40C H -0.042225 0.601403 0.293387 0.039 Uiso 1 1 calc R U . . .
H40D H -0.076035 0.537914 0.265082 0.039 Uiso 1 1 calc R U . . .
C403 C 0.01542(7) 0.50401(11) 0.27790(8) 0.0302(4) Uani 1 1 d . U . . .
H40E H -0.006684 0.466733 0.285336 0.036 Uiso 1 1 calc R U . . .
H40F H 0.029649 0.527905 0.313871 0.036 Uiso 1 1 calc R U . . .
C404 C 0.05721(7) 0.47521(10) 0.25500(8) 0.0276(4) Uani 1 1 d . U . . .
H40G H 0.075538 0.439753 0.280805 0.033 Uiso 1 1 calc R U . . .
H40H H 0.043173 0.453901 0.217838 0.033 Uiso 1 1 calc R U . . .
C405 C 0.13614(7) 0.50241(10) 0.23807(9) 0.0268(4) Uani 1 1 d . U . . .
H40I H 0.128135 0.475529 0.202754 0.032 Uiso 1 1 calc R U . . .
H40J H 0.153237 0.472002 0.269132 0.032 Uiso 1 1 calc R U . . .
C406 C 0.17050(7) 0.56112(10) 0.23246(8) 0.0243(4) Uani 1 1 d . U . . .
H40K H 0.179332 0.586120 0.268686 0.029 Uiso 1 1 calc R U . . .
H40L H 0.202240 0.542578 0.225279 0.029 Uiso 1 1 calc R U . . .
C407 C -0.08747(7) 0.71532(11) 0.14957(8) 0.0268(4) Uani 1 1 d . U . . .
H40M H -0.078391 0.764173 0.148998 0.032 Uiso 1 1 calc R U . . .
H40N H -0.124158 0.712507 0.147756 0.032 Uiso 1 1 calc R U . . .
C408 C -0.07693(7) 0.68079(11) 0.09842(8) 0.0247(4) Uani 1 1 d . U . . .
H40O H -0.083707 0.631263 0.099606 0.030 Uiso 1 1 calc R U . . .
H40P H -0.099109 0.699879 0.063729 0.030 Uiso 1 1 calc R U . . .
C409 C -0.01550(7) 0.67499(11) 0.04547(8) 0.0261(4) Uani 1 1 d . U . . .
H40Q H -0.034532 0.706033 0.015994 0.031 Uiso 1 1 calc R U . . .
H40R H -0.026748 0.627700 0.035151 0.031 Uiso 1 1 calc R U . . .
C410 C 0.03998(7) 0.68130(10) 0.04914(8) 0.0250(4) Uani 1 1 d . U . . .
H41A H 0.047042 0.671620 0.011965 0.030 Uiso 1 1 calc R U . . .
H41B H 0.051455 0.728289 0.060332 0.030 Uiso 1 1 calc R U . . .
C411 C 0.11554(7) 0.61954(11) 0.08281(8) 0.0246(4) Uani 1 1 d . U . . .
H41C H 0.134002 0.662684 0.081004 0.029 Uiso 1 1 calc R U . . .
H41D H 0.113210 0.594381 0.047142 0.029 Uiso 1 1 calc R U . . .
C412 C 0.14366(7) 0.57700(10) 0.13204(8) 0.0239(4) Uani 1 1 d . U . . .
H41E H 0.125810 0.532952 0.131776 0.029 Uiso 1 1 calc R U . . .
H41F H 0.177933 0.567042 0.126804 0.029 Uiso 1 1 calc R U . . .
C413 C -0.05458(7) 0.73391(12) 0.24948(8) 0.0315(4) Uani 1 1 d . U . . .
H41G H -0.042899 0.709280 0.285610 0.038 Uiso 1 1 calc R U . . .
H41H H -0.088418 0.753062 0.248678 0.038 Uiso 1 1 calc R U . . .
C414 C -0.01860(7) 0.79179(11) 0.24750(9) 0.0308(4) Uani 1 1 d . U . . .
H41I H -0.028821 0.815441 0.210746 0.037 Uiso 1 1 calc R U . . .
H41J H -0.019874 0.825148 0.277568 0.037 Uiso 1 1 calc R U . . .
C415 C 0.06621(8) 0.81965(11) 0.25147(9) 0.0308(4) Uani 1 1 d . U . . .
H41K H 0.062366 0.857455 0.277012 0.037 Uiso 1 1 calc R U . . .
H41L H 0.059158 0.837652 0.212524 0.037 Uiso 1 1 calc R U . . .
C416 C 0.11888(8) 0.79230(11) 0.26773(9) 0.0303(4) Uani 1 1 d . U . . .
H41M H 0.143441 0.829714 0.268290 0.036 Uiso 1 1 calc R U . . .
H41N H 0.125368 0.772131 0.305934 0.036 Uiso 1 1 calc R U . . .
C417 C 0.17543(7) 0.71726(11) 0.23964(9) 0.0269(4) Uani 1 1 d . U . . .
H41O H 0.183444 0.692194 0.275849 0.032 Uiso 1 1 calc R U . . .
H41P H 0.199310 0.755932 0.242480 0.032 Uiso 1 1 calc R U . . .
C418 C 0.18049(7) 0.67046(10) 0.19230(8) 0.0243(4) Uani 1 1 d . U . . .
H41Q H 0.171482 0.696050 0.156371 0.029 Uiso 1 1 calc R U . . .
H41R H 0.216270 0.656145 0.198349 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10043(2) 0.38488(4) 0.09275(3) 0.0399(2) Uani 0.8908(17) 1 d D U P C 1
Cl2 Cl 0.01380(3) 0.49284(3) 0.08953(3) 0.0388(2) Uani 0.8908(17) 1 d D U P C 1
C01S C 0.04129(4) 0.35939(7) 0.09821(8) 0.0252(4) Uani 0.8908(17) 1 d DG U P C
1
C02S C 0.00294(6) 0.40691(5) 0.09597(7) 0.0255(4) Uani 0.8908(17) 1 d DG U P C
1
C03S C -0.04517(5) 0.38533(7) 0.09839(7) 0.0295(5) Uani 0.8908(17) 1 d DG U P C
1
H03S H -0.071384 0.417807 0.096857 0.035 Uiso 0.8908(17) 1 calc R U P C 1
C04S C -0.05493(5) 0.31624(8) 0.10306(9) 0.0321(5) Uani 0.8908(17) 1 d DG U P C
1
H04S H -0.087810 0.301497 0.104720 0.039 Uiso 0.8908(17) 1 calc R U P C 1
C05S C -0.01657(6) 0.26873(5) 0.1053(1) 0.0311(5) Uani 0.8908(17) 1 d DG U P C
1
H05S H -0.023244 0.221508 0.108500 0.037 Uiso 0.8908(17) 1 calc R U P C 1
C06S C 0.03154(5) 0.29030(6) 0.1029(1) 0.0278(5) Uani 0.8908(17) 1 d DG U P C 1
H06S H 0.057749 0.257829 0.104417 0.033 Uiso 0.8908(17) 1 calc R U P C 1
Cl3 Cl 0.0784(3) 0.4189(5) 0.0791(4) 0.0878(17) Uiso 0.1092(17) 1 d D U P C 2
Cl4 Cl -0.0231(3) 0.4897(4) 0.0905(4) 0.0878(17) Uiso 0.1092(17) 1 d D U P C 2
C11S C 0.0290(4) 0.3715(4) 0.0914(9) 0.027(4) Uiso 0.1092(17) 1 d DG U P C 2
C12S C -0.0160(3) 0.4024(4) 0.0953(7) 0.021(3) Uiso 0.1092(17) 1 d DG U P C 2
C13S C -0.0564(3) 0.3628(5) 0.1026(7) 0.027(4) Uiso 0.1092(17) 1 d DG U P C 2
H13S H -0.087140 0.383902 0.105307 0.033 Uiso 0.1092(17) 1 calc R U P C 2
C14S C -0.0517(5) 0.2922(5) 0.1060(9) 0.031(4) Uiso 0.1092(17) 1 d DG U P C 2
H14S H -0.079252 0.265093 0.111015 0.037 Uiso 0.1092(17) 1 calc R U P C 2
C15S C -0.0067(6) 0.2612(4) 0.1021(12) 0.038(4) Uiso 0.1092(17) 1 d DG U P C 2
H15S H -0.003462 0.213014 0.104445 0.046 Uiso 0.1092(17) 1 calc R U P C 2
C16S C 0.0337(5) 0.3009(4) 0.0948(12) 0.036(4) Uiso 0.1092(17) 1 d DG U P C 2
H16S H 0.064441 0.279745 0.092169 0.043 Uiso 0.1092(17) 1 calc R U P C 2
Cl5 Cl 0.40077(6) 0.37649(14) 0.40617(16) 0.0573(6) Uani 0.538(3) 1 d D U P D 1
Cl6 Cl 0.46856(9) 0.24568(11) 0.40015(10) 0.0436(5) Uani 0.538(3) 1 d D U P D 1
C21S C 0.46244(9) 0.38404(13) 0.4008(2) 0.0304(11) Uani 0.538(3) 1 d DG U P D 1
C23S C 0.49164(13) 0.32699(13) 0.3965(3) 0.0260(8) Uani 0.538(3) 1 d DG U P D 1
C22S C 0.54116(17) 0.33491(17) 0.3914(5) 0.0313(11) Uani 0.538(3) 1 d DG U P D
1
H22S H 0.561112 0.295924 0.388487 0.038 Uiso 0.538(3) 1 calc R U P D 1
C24S C 0.56149(18) 0.3999(2) 0.3908(5) 0.0320(11) Uani 0.538(3) 1 d DG U P D 1
H24S H 0.595332 0.405284 0.387334 0.038 Uiso 0.538(3) 1 calc R U P D 1
C25S C 0.53229(15) 0.45692(16) 0.3951(4) 0.0345(12) Uani 0.538(3) 1 d DG U P D
1
H25S H 0.546183 0.501315 0.394614 0.041 Uiso 0.538(3) 1 calc R U P D 1
C26S C 0.48277(11) 0.44900(13) 0.4001(2) 0.0372(13) Uani 0.538(3) 1 d DG U P D
1
H26S H 0.462813 0.487985 0.403046 0.045 Uiso 0.538(3) 1 calc R U P D 1
Cl7 Cl 0.40684(10) 0.40232(14) 0.43265(16) 0.0532(7) Uani 0.320(3) 1 d D U P E
2
Cl8 Cl 0.45486(19) 0.26569(19) 0.3978(2) 0.0539(10) Uani 0.320(3) 1 d D U P E 2
C31S C 0.46434(19) 0.4026(2) 0.4150(4) 0.0333(18) Uani 0.320(3) 1 d DG U P E 2
C32S C 0.4865(3) 0.3425(3) 0.4024(6) 0.0341(16) Uani 0.320(3) 1 d DG U P E 2
C33S C 0.5342(4) 0.3439(4) 0.3913(9) 0.0389(18) Uani 0.320(3) 1 d DG U P E 2
H33S H 0.549361 0.302830 0.382681 0.047 Uiso 0.320(3) 1 calc R U P E 2
C34S C 0.5599(4) 0.4054(4) 0.3927(10) 0.045(2) Uani 0.320(3) 1 d DG U P E 2
H34S H 0.592584 0.406408 0.385120 0.054 Uiso 0.320(3) 1 calc R U P E 2
C35S C 0.5378(3) 0.4655(3) 0.4053(7) 0.048(3) Uani 0.320(3) 1 d DG U P E 2
H35S H 0.555355 0.507597 0.406290 0.057 Uiso 0.320(3) 1 calc R U P E 2
C36S C 0.4900(2) 0.4641(2) 0.4164(4) 0.051(2) Uani 0.320(3) 1 d DG U P E 2
H36S H 0.474903 0.505207 0.425022 0.061 Uiso 0.320(3) 1 calc R U P E 2
Cl9 Cl 0.4872(3) 0.4894(3) 0.4090(4) 0.0878(17) Uiso 0.1420(17) 1 d D U P F 3
Cl10 Cl 0.3994(3) 0.3829(5) 0.4077(8) 0.0878(17) Uiso 0.1420(17) 1 d D U P F 3
C41S C 0.4966(3) 0.4036(3) 0.4013(6) 0.0472(17) Uiso 0.1420(17) 1 d DG U P F 3
C42S C 0.4579(3) 0.3568(3) 0.3999(7) 0.0472(17) Uiso 0.1420(17) 1 d DG U P F 3
C43S C 0.4670(4) 0.2875(3) 0.3957(7) 0.0472(17) Uiso 0.1420(17) 1 d DG U P F 3
H43S H 0.440495 0.255549 0.394727 0.057 Uiso 0.1420(17) 1 calc R U P F 3
C44S C 0.5147(4) 0.2648(3) 0.3929(6) 0.0472(17) Uiso 0.1420(17) 1 d DG U P F 3
H44S H 0.520904 0.217424 0.390026 0.057 Uiso 0.1420(17) 1 calc R U P F 3
C45S C 0.5534(3) 0.3116(4) 0.3943(7) 0.0472(17) Uiso 0.1420(17) 1 d DG U P F 3
H45S H 0.586076 0.296077 0.392378 0.057 Uiso 0.1420(17) 1 calc R U P F 3
C46S C 0.5444(3) 0.3809(4) 0.3985(7) 0.0472(17) Uiso 0.1420(17) 1 d DG U P F 3
H46S H 0.570839 0.412854 0.399430 0.057 Uiso 0.1420(17) 1 calc R U P F 3
Cl11 Cl 0.68655(7) 0.81572(10) 0.31421(8) 0.0264(4) Uani 0.25 1 d D U P G 1
Cl12 Cl 0.65752(8) 0.81402(14) 0.18232(9) 0.0443(6) Uani 0.25 1 d D U P G 1
C1 C 0.73229(8) 0.8255(3) 0.27704(10) 0.0236(12) Uani 0.25 1 d DG U P G 1
C2 C 0.71980(9) 0.8200(4) 0.21865(10) 0.0280(14) Uani 0.25 1 d DG U P G 1
C3 C 0.75775(12) 0.8189(5) 0.18926(12) 0.0387(19) Uani 0.25 1 d DG U P G 1
H3 H 0.749218 0.815147 0.149355 0.046 Uiso 0.25 1 calc R U P G 1
C4 C 0.80819(10) 0.8235(5) 0.21827(17) 0.093(5) Uiso 0.25 1 d DG U P G 1
H4 H 0.834122 0.822784 0.198185 0.111 Uiso 0.25 1 calc R U P G 1
C5 C 0.82067(8) 0.8290(4) 0.27666(16) 0.0287(17) Uani 0.25 1 d DG U P G 1
H5 H 0.855143 0.832150 0.296486 0.034 Uiso 0.25 1 calc R U P G 1
C6 C 0.78273(9) 0.8301(3) 0.30605(12) 0.0281(16) Uani 0.25 1 d DG U P G 1
H6 H 0.791261 0.833878 0.345959 0.034 Uiso 0.25 1 calc R U P G 1
C11 C 0.6935(4) 0.7840(5) 0.2303(5) 0.027(2) Uiso 0.180(2) 1 d D . P H 2
H11A H 0.667845 0.758360 0.203141 0.041 Uiso 0.180(2) 1 calc R U P H 2
H11B H 0.720235 0.752791 0.249494 0.041 Uiso 0.180(2) 1 calc R U P H 2
H11C H 0.677875 0.805690 0.258056 0.041 Uiso 0.180(2) 1 calc R U P H 2
C12 C 0.7162(5) 0.8383(8) 0.1995(5) 0.043(3) Uiso 0.180(2) 1 d D U P H 2
H12A H 0.732186 0.817025 0.171249 0.051 Uiso 0.180(2) 1 calc R U P H 2
H12B H 0.689628 0.870171 0.179851 0.051 Uiso 0.180(2) 1 calc R U P H 2
C13 C 0.7554(4) 0.8758(6) 0.2436(8) 0.100(7) Uiso 0.180(2) 1 d D U P H 2
H13A H 0.776031 0.905511 0.224990 0.120 Uiso 0.180(2) 1 calc R U P H 2
H13B H 0.738442 0.904897 0.266674 0.120 Uiso 0.180(2) 1 calc R U P H 2
C14 C 0.7891(4) 0.8243(8) 0.2808(4) 0.062(4) Uiso 0.180(2) 1 d D U P H 2
H14A H 0.771479 0.780067 0.280504 0.074 Uiso 0.180(2) 1 calc R U P H 2
H14B H 0.799605 0.840983 0.320094 0.074 Uiso 0.180(2) 1 calc R U P H 2
C15 C 0.8354(3) 0.8171(5) 0.2544(4) 0.022(2) Uiso 0.180(2) 1 d D . P H 2
H15A H 0.854275 0.860574 0.256604 0.026 Uiso 0.180(2) 1 calc R U P H 2
H15B H 0.858562 0.780812 0.273315 0.026 Uiso 0.180(2) 1 calc R U P H 2
C16 C 0.8110(3) 0.7981(4) 0.1932(3) 0.0116(17) Uiso 0.180(2) 1 d D . P H 2
H16A H 0.837447 0.792277 0.172375 0.017 Uiso 0.180(2) 1 calc R U P H 2
H16B H 0.792135 0.755383 0.192238 0.017 Uiso 0.180(2) 1 calc R U P H 2
H16C H 0.787883 0.834509 0.175660 0.017 Uiso 0.180(2) 1 calc R U P H 2
C21 C 0.8077(3) 0.8180(5) 0.2187(4) 0.0563(11) Uiso 0.338(2) 1 d D U P I 3
H21A H 0.818993 0.776092 0.203516 0.084 Uiso 0.338(2) 1 calc R U P I 3
H21B H 0.826009 0.857099 0.208281 0.084 Uiso 0.338(2) 1 calc R U P I 3
H21C H 0.814430 0.814735 0.259817 0.084 Uiso 0.338(2) 1 calc R U P I 3
C22 C 0.7515(3) 0.8274(5) 0.1946(4) 0.0563(11) Uiso 0.338(2) 1 d D U P I 3
H22A H 0.744237 0.830542 0.152988 0.068 Uiso 0.338(2) 1 calc R U P I 3
H22B H 0.732614 0.788018 0.204720 0.068 Uiso 0.338(2) 1 calc R U P I 3
C23 C 0.7357(3) 0.8919(4) 0.2187(3) 0.0563(11) Uiso 0.338(2) 1 d D U P I 3
H23A H 0.698497 0.892182 0.213800 0.068 Uiso 0.338(2) 1 calc R U P I 3
H23B H 0.745093 0.931737 0.198507 0.068 Uiso 0.338(2) 1 calc R U P I 3
C24 C 0.7615(3) 0.8969(4) 0.2812(3) 0.0563(11) Uiso 0.338(2) 1 d D U P I 3
H24A H 0.798552 0.900204 0.285836 0.068 Uiso 0.338(2) 1 calc R U P I 3
H24B H 0.749902 0.938595 0.297208 0.068 Uiso 0.338(2) 1 calc R U P I 3
C25 C 0.7496(3) 0.8364(4) 0.3118(3) 0.0563(11) Uiso 0.338(2) 1 d D U P I 3
H25A H 0.756972 0.845753 0.352737 0.068 Uiso 0.338(2) 1 calc R U P I 3
H25B H 0.770163 0.796927 0.305310 0.068 Uiso 0.338(2) 1 calc R U P I 3
C26 C 0.6946(3) 0.8216(5) 0.2898(4) 0.0563(11) Uiso 0.338(2) 1 d D U P I 3
H26A H 0.685314 0.781637 0.309176 0.084 Uiso 0.338(2) 1 calc R U P I 3
H26B H 0.674697 0.861051 0.296443 0.084 Uiso 0.338(2) 1 calc R U P I 3
H26C H 0.687831 0.812439 0.249223 0.084 Uiso 0.338(2) 1 calc R U P I 3
C31 C 0.8393(3) 0.8372(6) 0.3236(5) 0.052(3) Uiso 0.232(2) 1 d D . P J 4
H31U H 0.870126 0.842073 0.353635 0.078 Uiso 0.232(2) 1 calc R U P J 4
H31V H 0.832772 0.788757 0.315012 0.078 Uiso 0.232(2) 1 calc R U P J 4
H31W H 0.843551 0.861067 0.289765 0.078 Uiso 0.232(2) 1 calc R U P J 4
C32 C 0.7925(3) 0.8695(5) 0.3438(3) 0.038(2) Uiso 0.232(2) 1 d D . P J 4
H32G H 0.786913 0.845876 0.377650 0.046 Uiso 0.232(2) 1 calc R U P J 4
H32H H 0.797780 0.918774 0.352197 0.046 Uiso 0.232(2) 1 calc R U P J 4
C33 C 0.7492(3) 0.8581(6) 0.2940(3) 0.039(2) Uiso 0.232(2) 1 d D U P J 4
H33A H 0.726299 0.898109 0.288803 0.047 Uiso 0.232(2) 1 calc R U P J 4
H33B H 0.729643 0.817615 0.300691 0.047 Uiso 0.232(2) 1 calc R U P J 4
C34 C 0.7684(3) 0.8473(7) 0.2412(3) 0.048(3) Uiso 0.232(2) 1 d D U P J 4
H34A H 0.795944 0.813002 0.247914 0.058 Uiso 0.232(2) 1 calc R U P J 4
H34B H 0.781404 0.890531 0.229064 0.058 Uiso 0.232(2) 1 calc R U P J 4
C35 C 0.7221(4) 0.8216(9) 0.1961(4) 0.055(3) Uiso 0.232(2) 1 d D U P J 4
H35A H 0.718076 0.847913 0.160733 0.066 Uiso 0.232(2) 1 calc R U P J 4
H35B H 0.725799 0.772675 0.187893 0.066 Uiso 0.232(2) 1 calc R U P J 4
C36 C 0.6773(4) 0.8328(10) 0.2220(7) 0.088(5) Uiso 0.232(2) 1 d D . P J 4
H36A H 0.646328 0.817511 0.195519 0.132 Uiso 0.232(2) 1 calc R U P J 4
H36B H 0.682205 0.806619 0.257027 0.132 Uiso 0.232(2) 1 calc R U P J 4
H36C H 0.674531 0.881386 0.230038 0.132 Uiso 0.232(2) 1 calc R U P J 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C106 1.513(2) . ?
C101 C102 1.536(2) . ?
C101 C105 1.537(2) . ?
C101 C201 1.578(2) . ?
C102 C107 1.383(3) . ?
C102 C103 1.430(2) . ?
C103 C108 1.402(3) . ?
C103 C104 1.443(3) . ?
C104 C109 1.403(2) . ?
C104 C105 1.433(2) . ?
C105 C110 1.379(3) . ?
C106 C113 1.412(3) . ?
C106 C112 1.414(3) . ?
C107 C115 1.443(3) . ?
C107 C114 1.458(3) . ?
C108 C116 1.434(3) . ?
C108 C117 1.447(3) . ?
C109 C119 1.430(3) . ?
C109 C118 1.448(3) . ?
C110 C120 1.448(3) . ?
C110 C111 1.458(3) . ?
C111 C112 1.399(3) . ?
C111 C122 1.428(3) . ?
C112 C123 1.458(3) . ?
C113 C114 1.396(3) . ?
C113 C124 1.458(3) . ?
C114 C125 1.429(3) . ?
C115 C116 1.386(3) . ?
C115 C126 1.438(3) . ?
C116 C127 1.446(3) . ?
C117 C118 1.383(3) . ?
C117 C128 1.447(3) . ?
C118 C129 1.444(3) . ?
C119 C120 1.388(3) . ?
C119 C130 1.447(3) . ?
C120 C121 1.435(3) . ?
C121 C132 1.416(3) . ?
C121 C122 1.443(3) . ?
C123 C134 1.414(3) . ?
C123 C124 1.415(3) . ?
C124 C135 1.415(3) . ?
C122 C133 1.427(3) . ?
C125 C136 1.428(3) . ?
C125 C126 1.441(3) . ?
C126 C137 1.414(3) . ?
C127 C138 1.415(3) . ?
C127 C128 1.432(3) . ?
C128 C139 1.413(3) . ?
C129 C140 1.418(3) . ?
C129 C130 1.430(3) . ?
C130 C131 1.415(3) . ?
C131 C142 1.417(3) . ?
C131 C132 1.465(3) . ?
C132 C143 1.419(3) . ?
C133 C144 1.408(3) . ?
C133 C134 1.464(3) . ?
C134 C145 1.419(3) . ?
C135 C146 1.420(3) . ?
C135 C136 1.466(3) . ?
C136 C147 1.409(3) . ?
C137 C148 1.414(3) . ?
C137 C138 1.466(3) . ?
C138 C149 1.418(3) . ?
C139 C150 1.418(3) . ?
C139 C140 1.462(3) . ?
C140 C141 1.415(3) . ?
C141 C142 1.426(3) . ?
C141 C152 1.445(3) . ?
C142 C153 1.447(3) . ?
C143 C144 1.435(3) . ?
C143 C154 1.441(3) . ?
C144 C155 1.449(3) . ?
C145 C146 1.427(3) . ?
C145 C156 1.447(3) . ?
C146 C157 1.445(3) . ?
C147 C148 1.434(3) . ?
C147 C158 1.449(3) . ?
C148 C159 1.443(3) . ?
C149 C150 1.434(3) . ?
C149 C160 1.443(3) . ?
C150 C151 1.445(3) . ?
C151 C152 1.380(3) . ?
C151 C161 1.446(3) . ?
C152 C162 1.442(3) . ?
C153 C154 1.382(3) . ?
C153 C162 1.444(3) . ?
C154 C163 1.449(3) . ?
C155 C156 1.384(3) . ?
C155 C163 1.441(3) . ?
C156 C164 1.444(3) . ?
C157 C158 1.380(3) . ?
C157 C164 1.444(3) . ?
C158 C165 1.441(3) . ?
C159 C160 1.386(3) . ?
C159 C165 1.443(3) . ?
C160 C161 1.443(3) . ?
C161 C167 1.394(3) . ?
C162 C168 1.397(3) . ?
C163 C169 1.390(3) . ?
C164 C170 1.390(3) . ?
C165 C166 1.396(3) . ?
C166 C170 1.445(3) . ?
C166 C167 1.450(3) . ?
C167 C168 1.438(3) . ?
C168 C169 1.457(3) . ?
C169 C170 1.445(3) . ?
C201 C206 1.513(2) . ?
C201 C205 1.533(2) . ?
C201 C202 1.538(2) . ?
C202 C207 1.380(3) . ?
C202 C203 1.432(2) . ?
C203 C208 1.403(2) . ?
C203 C204 1.442(3) . ?
C204 C209 1.405(3) . ?
C204 C205 1.429(2) . ?
C205 C210 1.381(3) . ?
C206 C212 1.409(2) . ?
C206 C213 1.412(2) . ?
C207 C215 1.452(2) . ?
C207 C214 1.461(3) . ?
C208 C216 1.430(3) . ?
C208 C217 1.450(3) . ?
C209 C219 1.430(3) . ?
C209 C218 1.446(3) . ?
C210 C220 1.445(2) . ?
C210 C211 1.458(2) . ?
C211 C212 1.398(2) . ?
C211 C224 1.428(2) . ?
C212 C222 1.459(2) . ?
C213 C214 1.400(3) . ?
C213 C223 1.460(2) . ?
C214 C225 1.429(3) . ?
C215 C216 1.389(3) . ?
C215 C226 1.433(3) . ?
C216 C227 1.449(3) . ?
C217 C218 1.381(3) . ?
C217 C228 1.444(3) . ?
C218 C229 1.443(3) . ?
C219 C220 1.386(3) . ?
C219 C230 1.448(3) . ?
C220 C221 1.440(3) . ?
C221 C232 1.414(3) . ?
C221 C224 1.441(3) . ?
C222 C234 1.415(3) . ?
C222 C223 1.417(3) . ?
C223 C235 1.414(3) . ?
C224 C233 1.428(3) . ?
C225 C236 1.428(3) . ?
C225 C226 1.441(3) . ?
C226 C237 1.417(3) . ?
C227 C238 1.415(3) . ?
C227 C228 1.428(3) . ?
C228 C239 1.417(3) . ?
C229 C240 1.421(3) . ?
C229 C230 1.432(3) . ?
C230 C231 1.416(3) . ?
C231 C242 1.418(3) . ?
C231 C232 1.465(3) . ?
C232 C243 1.417(3) . ?
C233 C244 1.412(3) . ?
C233 C234 1.466(3) . ?
C234 C245 1.418(3) . ?
C235 C246 1.417(3) . ?
C235 C236 1.469(3) . ?
C236 C247 1.410(3) . ?
C237 C248 1.417(3) . ?
C237 C238 1.465(3) . ?
C238 C249 1.419(3) . ?
C239 C250 1.416(3) . ?
C239 C240 1.465(3) . ?
C240 C241 1.415(3) . ?
C241 C242 1.427(3) . ?
C241 C252 1.446(3) . ?
C242 C253 1.446(3) . ?
C243 C244 1.431(3) . ?
C243 C254 1.445(3) . ?
C244 C255 1.448(3) . ?
C245 C246 1.430(3) . ?
C245 C256 1.446(3) . ?
C246 C257 1.448(3) . ?
C247 C248 1.437(3) . ?
C247 C258 1.445(3) . ?
C248 C259 1.445(3) . ?
C249 C250 1.426(3) . ?
C249 C260 1.448(3) . ?
C250 C251 1.447(3) . ?
C251 C252 1.382(3) . ?
C251 C261 1.441(3) . ?
C252 C262 1.447(3) . ?
C253 C254 1.385(3) . ?
C253 C262 1.446(3) . ?
C254 C263 1.443(3) . ?
C255 C256 1.379(3) . ?
C255 C263 1.445(3) . ?
C256 C264 1.443(3) . ?
C257 C258 1.387(3) . ?
C257 C264 1.438(3) . ?
C258 C265 1.438(3) . ?
C259 C260 1.384(3) . ?
C259 C265 1.446(3) . ?
C260 C261 1.441(3) . ?
C261 C267 1.397(3) . ?
C262 C268 1.395(3) . ?
C263 C269 1.393(3) . ?
C264 C270 1.394(3) . ?
C265 C266 1.389(3) . ?
C266 C270 1.447(2) . ?
C266 C267 1.453(3) . ?
C267 C268 1.438(3) . ?
C268 C269 1.451(3) . ?
C269 C270 1.440(3) . ?
K1 O13B 2.685(18) . ?
K1 O11 2.7855(13) . ?
K1 O15 2.8007(13) . ?
K1 O14A 2.8116(15) . ?
K1 O13A 2.8319(18) . ?
K1 O16 2.8325(13) . ?
K1 O12 2.8407(14) . ?
K1 O14B 2.866(14) . ?
K1 N11 2.9826(15) . ?
K1 N12 2.9981(16) . ?
K1 C321 3.254(18) . ?
N11 C301 1.467(2) . ?
N11 C307 1.469(2) . ?
N11 C313 1.470(2) . ?
N12 C318 1.470(3) . ?
N12 C306 1.470(3) . ?
N12 C312 1.472(2) . ?
O11 C303 1.420(2) . ?
O11 C302 1.421(2) . ?
O12 C305 1.420(2) . ?
O12 C304 1.424(2) . ?
O15 C314 1.421(2) . ?
O15 C315 1.422(2) . ?
O16 C316 1.423(2) . ?
O16 C317 1.426(3) . ?
C301 C302 1.508(3) . ?
C303 C304 1.491(3) . ?
C305 C306 1.507(3) . ?
C307 C308 1.496(5) . ?
C307 C319 1.64(5) . ?
C308 O13A 1.422(5) . ?
O13A C309 1.420(5) . ?
C309 C310 1.499(5) . ?
C310 O14A 1.418(3) . ?
O14A C311 1.413(5) . ?
C311 C312 1.524(4) . ?
C319 O13B 1.43(6) . ?
O13B C320 1.51(6) . ?
C320 C321 1.62(5) . ?
C321 O14B 1.40(2) . ?
O14B C322 1.74(5) . ?
C322 C312 1.24(4) . ?
C313 C314 1.508(3) . ?
C315 C316 1.491(3) . ?
C317 C318 1.504(3) . ?
K2 O24 2.7681(13) . ?
K2 O23 2.8078(13) . ?
K2 O26 2.8142(13) . ?
K2 O22 2.8161(13) . ?
K2 O25 2.8304(14) . ?
K2 O21 2.8416(13) . ?
K2 N22 2.9485(15) . ?
K2 N21 2.9946(15) . ?
N21 C401 1.471(3) . ?
N21 C407 1.471(2) . ?
N21 C413 1.472(3) . ?
N22 C418 1.466(2) . ?
N22 C406 1.468(2) . ?
N22 C412 1.471(2) . ?
O21 C402 1.420(2) . ?
O21 C403 1.423(2) . ?
O22 C404 1.419(2) . ?
O22 C405 1.423(2) . ?
O23 C409 1.419(2) . ?
O23 C408 1.424(2) . ?
O24 C411 1.420(2) . ?
O24 C410 1.424(2) . ?
O25 C414 1.418(2) . ?
O25 C415 1.425(2) . ?
O26 C416 1.418(2) . ?
O26 C417 1.421(2) . ?
C401 C402 1.505(3) . ?
C403 C404 1.492(3) . ?
C405 C406 1.509(3) . ?
C407 C408 1.507(3) . ?
C409 C410 1.496(3) . ?
C411 C412 1.513(3) . ?
C413 C414 1.507(3) . ?
C415 C416 1.493(3) . ?
C417 C418 1.507(3) . ?
Cl1 C01S 1.7197(10) . ?
Cl2 C02S 1.7238(11) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?
Cl3 C11S 1.7181(16) . ?
Cl4 C12S 1.7228(17) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl5 C21S 1.7199(14) . ?
Cl6 C23S 1.7232(14) . ?
C21S C23S 1.3900 . ?
C21S C26S 1.3900 . ?
C23S C22S 1.3900 . ?
C22S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl7 C31S 1.7183(15) . ?
Cl8 C32S 1.7241(16) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl9 C41S 1.7181(16) . ?
Cl10 C42S 1.7232(17) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl11 C1 1.7159(16) . ?
Cl12 C2 1.7206(16) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C11 C12 1.515(8) . ?
C12 C13 1.515(8) . ?
C13 C14 1.514(8) . ?
C14 C15 1.551(7) . ?
C15 C16 1.532(7) . ?
C21 C22 1.514(7) . ?
C22 C23 1.501(7) . ?
C23 C24 1.524(7) . ?
C24 C25 1.477(7) . ?
C25 C26 1.492(7) . ?
C31 C32 1.601(7) . ?
C32 C33 1.497(7) . ?
C33 C34 1.518(7) . ?
C34 C35 1.548(7) . ?
C35 C36 1.514(8) . ?

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
C106 C101 C102 109.60(14) . . ?
C106 C101 C105 109.72(14) . . ?
C102 C101 C105 99.93(14) . . ?
C106 C101 C201 113.61(14) . . ?
C102 C101 C201 111.83(14) . . ?
C105 C101 C201 111.31(14) . . ?
C107 C102 C103 119.07(16) . . ?
C107 C102 C101 122.94(16) . . ?
C103 C102 C101 110.33(15) . . ?
C108 C103 C102 121.26(17) . . ?
C108 C103 C104 119.87(16) . . ?
C102 C103 C104 108.64(15) . . ?
C109 C104 C105 121.24(17) . . ?
C109 C104 C103 119.98(16) . . ?
C105 C104 C103 108.41(15) . . ?
C110 C105 C104 118.90(16) . . ?
C110 C105 C101 123.09(16) . . ?
C104 C105 C101 110.31(15) . . ?
C113 C106 C112 106.77(16) . . ?
C113 C106 C101 122.57(16) . . ?
C112 C106 C101 122.20(16) . . ?
C102 C107 C115 120.10(16) . . ?
C102 C107 C114 121.45(16) . . ?
C115 C107 C114 107.11(16) . . ?
C103 C108 C116 119.13(16) . . ?
C103 C108 C117 119.88(17) . . ?
C116 C108 C117 107.15(16) . . ?
C104 C109 C119 119.26(17) . . ?
C104 C109 C118 119.66(17) . . ?
C119 C109 C118 106.95(16) . . ?
C105 C110 C120 120.36(17) . . ?
C105 C110 C111 121.55(16) . . ?
C120 C110 C111 106.94(16) . . ?
C112 C111 C122 119.49(17) . . ?
C112 C111 C110 117.39(16) . . ?
C122 C111 C110 108.17(16) . . ?
C111 C112 C106 123.06(17) . . ?
C111 C112 C123 118.61(17) . . ?
C106 C112 C123 109.48(16) . . ?
C114 C113 C106 122.76(17) . . ?
C114 C113 C124 118.60(16) . . ?
C106 C113 C124 109.53(16) . . ?
C113 C114 C125 119.64(17) . . ?
C113 C114 C107 117.67(16) . . ?
C125 C114 C107 108.00(16) . . ?
C116 C115 C126 120.08(17) . . ?
C116 C115 C107 120.66(17) . . ?
C126 C115 C107 108.61(16) . . ?
C115 C116 C108 119.63(17) . . ?
C115 C116 C127 119.46(17) . . ?
C108 C116 C127 108.63(16) . . ?
C118 C117 C108 120.20(17) . . ?
C118 C117 C128 119.77(17) . . ?
C108 C117 C128 108.54(17) . . ?
C117 C118 C129 119.58(18) . . ?
C117 C118 C109 120.34(17) . . ?
C129 C118 C109 108.70(17) . . ?
C120 C119 C109 119.71(17) . . ?
C120 C119 C130 119.35(18) . . ?
C109 C119 C130 108.79(17) . . ?
C119 C120 C121 120.13(17) . . ?
C119 C120 C110 120.38(17) . . ?
C121 C120 C110 108.56(16) . . ?
C132 C121 C120 121.67(18) . . ?
C132 C121 C122 121.58(17) . . ?
C120 C121 C122 107.79(16) . . ?
C134 C123 C124 121.68(17) . . ?
C134 C123 C112 122.50(17) . . ?
C124 C123 C112 107.01(16) . . ?
C123 C124 C135 121.48(17) . . ?
C123 C124 C113 107.01(16) . . ?
C135 C124 C113 122.46(17) . . ?
C133 C122 C111 122.73(17) . . ?
C133 C122 C121 120.19(17) . . ?
C111 C122 C121 108.52(16) . . ?
C136 C125 C114 122.73(17) . . ?
C136 C125 C126 120.03(17) . . ?
C114 C125 C126 108.60(16) . . ?
C137 C126 C115 121.53(17) . . ?
C137 C126 C125 121.71(17) . . ?
C115 C126 C125 107.67(16) . . ?
C138 C127 C128 121.20(17) . . ?
C138 C127 C116 121.53(17) . . ?
C128 C127 C116 108.14(17) . . ?
C139 C128 C127 121.15(18) . . ?
C139 C128 C117 121.65(18) . . ?
C127 C128 C117 107.52(16) . . ?
C140 C129 C130 121.16(18) . . ?
C140 C129 C118 121.70(18) . . ?
C130 C129 C118 107.52(17) . . ?
C131 C130 C129 121.16(18) . . ?
C131 C130 C119 121.51(18) . . ?
C129 C130 C119 108.03(17) . . ?
C130 C131 C142 116.29(18) . . ?
C130 C131 C132 118.65(17) . . ?
C142 C131 C132 118.41(17) . . ?
C121 C132 C143 116.49(18) . . ?
C121 C132 C131 118.40(17) . . ?
C143 C132 C131 118.75(17) . . ?
C144 C133 C122 116.77(17) . . ?
C144 C133 C134 118.31(17) . . ?
C122 C133 C134 117.86(17) . . ?
C123 C134 C145 115.99(17) . . ?
C123 C134 C133 118.27(17) . . ?
C145 C134 C133 119.07(17) . . ?
C124 C135 C146 116.11(17) . . ?
C124 C135 C136 118.37(17) . . ?
C146 C135 C136 118.64(17) . . ?
C147 C136 C125 116.69(17) . . ?
C147 C136 C135 118.47(17) . . ?
C125 C136 C135 117.69(16) . . ?
C126 C137 C148 116.65(17) . . ?
C126 C137 C138 118.65(17) . . ?
C148 C137 C138 118.66(17) . . ?
C127 C138 C149 116.47(18) . . ?
C127 C138 C137 118.48(17) . . ?
C149 C138 C137 118.38(17) . . ?
C128 C139 C150 116.54(18) . . ?
C128 C139 C140 118.54(17) . . ?
C150 C139 C140 118.14(18) . . ?
C141 C140 C129 116.32(18) . . ?
C141 C140 C139 118.59(18) . . ?
C129 C140 C139 118.53(17) . . ?
C140 C141 C142 121.19(18) . . ?
C140 C141 C152 121.77(18) . . ?
C142 C141 C152 107.87(17) . . ?
C131 C142 C141 121.32(18) . . ?
C131 C142 C153 121.61(18) . . ?
C141 C142 C153 108.11(17) . . ?
C132 C143 C144 120.80(17) . . ?
C132 C143 C154 121.16(18) . . ?
C144 C143 C154 108.14(17) . . ?
C133 C144 C143 121.76(18) . . ?
C133 C144 C155 121.66(18) . . ?
C143 C144 C155 107.66(17) . . ?
C134 C145 C146 121.27(17) . . ?
C134 C145 C156 121.14(17) . . ?
C146 C145 C156 107.81(16) . . ?
C135 C146 C145 121.07(17) . . ?
C135 C146 C157 121.35(17) . . ?
C145 C146 C157 108.03(16) . . ?
C136 C147 C148 121.86(17) . . ?
C136 C147 C158 121.65(18) . . ?
C148 C147 C158 107.49(16) . . ?
C137 C148 C147 120.64(17) . . ?
C137 C148 C159 121.42(17) . . ?
C147 C148 C159 108.24(17) . . ?
C138 C149 C150 120.98(18) . . ?
C138 C149 C160 121.78(18) . . ?
C150 C149 C160 108.09(17) . . ?
C139 C150 C149 121.07(17) . . ?
C139 C150 C151 121.97(18) . . ?
C149 C150 C151 107.62(17) . . ?
C152 C151 C150 119.52(18) . . ?
C152 C151 C161 119.97(18) . . ?
C150 C151 C161 108.76(17) . . ?
C151 C152 C162 120.40(18) . . ?
C151 C152 C141 119.71(18) . . ?
C162 C152 C141 108.64(17) . . ?
C154 C153 C162 120.14(18) . . ?
C154 C153 C142 119.43(18) . . ?
C162 C153 C142 108.38(17) . . ?
C153 C154 C143 120.38(18) . . ?
C153 C154 C163 120.05(18) . . ?
C143 C154 C163 108.49(17) . . ?
C156 C155 C163 120.04(17) . . ?
C156 C155 C144 119.90(17) . . ?
C163 C155 C144 108.66(17) . . ?
C155 C156 C164 119.85(17) . . ?
C155 C156 C145 119.65(17) . . ?
C164 C156 C145 108.74(16) . . ?
C158 C157 C164 119.73(17) . . ?
C158 C157 C146 119.81(17) . . ?
C164 C157 C146 108.69(16) . . ?
C157 C158 C165 120.46(17) . . ?
C157 C158 C147 119.80(17) . . ?
C165 C158 C147 108.66(17) . . ?
C160 C159 C148 120.20(18) . . ?
C160 C159 C165 120.07(17) . . ?
C148 C159 C165 108.42(17) . . ?
C159 C160 C161 120.02(18) . . ?
C159 C160 C149 119.32(17) . . ?
C161 C160 C149 108.68(17) . . ?
C167 C161 C160 120.49(17) . . ?
C167 C161 C151 119.94(17) . . ?
C160 C161 C151 106.84(17) . . ?
C168 C162 C152 119.81(18) . . ?
C168 C162 C153 120.48(18) . . ?
C152 C162 C153 106.98(17) . . ?
C169 C163 C155 120.38(17) . . ?
C169 C163 C154 120.20(18) . . ?
C155 C163 C154 107.04(17) . . ?
C170 C164 C156 120.32(17) . . ?
C170 C164 C157 120.16(17) . . ?
C156 C164 C157 106.71(16) . . ?
C166 C165 C158 120.18(17) . . ?
C166 C165 C159 120.10(17) . . ?
C158 C165 C159 107.18(16) . . ?
C165 C166 C170 119.29(17) . . ?
C165 C166 C167 119.94(17) . . ?
C170 C166 C167 108.29(16) . . ?
C161 C167 C168 119.99(17) . . ?
C161 C167 C166 119.39(17) . . ?
C168 C167 C166 107.92(16) . . ?
C162 C168 C167 119.89(18) . . ?
C162 C168 C169 119.18(17) . . ?
C167 C168 C169 108.06(16) . . ?
C163 C169 C170 119.67(17) . . ?
C163 C169 C168 119.94(17) . . ?
C170 C169 C168 107.86(16) . . ?
C164 C170 C166 120.17(17) . . ?
C164 C170 C169 119.74(17) . . ?
C166 C170 C169 107.87(16) . . ?
C206 C201 C205 109.56(14) . . ?
C206 C201 C202 109.52(14) . . ?
C205 C201 C202 99.90(13) . . ?
C206 C201 C101 113.10(14) . . ?
C205 C201 C101 111.53(14) . . ?
C202 C201 C101 112.44(14) . . ?
C207 C202 C203 119.00(16) . . ?
C207 C202 C201 122.97(16) . . ?
C203 C202 C201 110.14(15) . . ?
C208 C203 C202 121.15(17) . . ?
C208 C203 C204 119.82(16) . . ?
C202 C203 C204 108.69(15) . . ?
C209 C204 C205 121.32(17) . . ?
C209 C204 C203 119.96(16) . . ?
C205 C204 C203 108.34(15) . . ?
C210 C205 C204 118.91(16) . . ?
C210 C205 C201 122.98(16) . . ?
C204 C205 C201 110.59(15) . . ?
C212 C206 C213 106.89(15) . . ?
C212 C206 C201 122.51(16) . . ?
C213 C206 C201 122.60(16) . . ?
C202 C207 C215 120.39(17) . . ?
C202 C207 C214 121.73(16) . . ?
C215 C207 C214 106.58(16) . . ?
C203 C208 C216 119.38(17) . . ?
C203 C208 C217 119.75(17) . . ?
C216 C208 C217 107.03(16) . . ?
C204 C209 C219 119.21(16) . . ?
C204 C209 C218 119.86(17) . . ?
C219 C209 C218 107.20(16) . . ?
C205 C210 C220 120.22(16) . . ?
C205 C210 C211 121.45(16) . . ?
C220 C210 C211 107.15(16) . . ?
C212 C211 C224 119.61(16) . . ?
C212 C211 C210 117.55(16) . . ?
C224 C211 C210 108.13(15) . . ?
C211 C212 C206 122.77(16) . . ?
C211 C212 C222 118.52(16) . . ?
C206 C212 C222 109.58(16) . . ?
C214 C213 C206 122.90(16) . . ?
C214 C213 C223 118.56(16) . . ?
C206 C213 C223 109.55(15) . . ?
C213 C214 C225 119.50(17) . . ?
C213 C214 C207 117.24(16) . . ?
C225 C214 C207 108.33(16) . . ?
C216 C215 C226 120.40(17) . . ?
C216 C215 C207 120.12(17) . . ?
C226 C215 C207 108.69(16) . . ?
C215 C216 C208 119.81(16) . . ?
C215 C216 C227 119.21(17) . . ?
C208 C216 C227 108.82(16) . . ?
C218 C217 C228 119.82(17) . . ?
C218 C217 C208 120.37(17) . . ?
C228 C217 C208 108.39(17) . . ?
C217 C218 C229 119.72(17) . . ?
C217 C218 C209 120.18(17) . . ?
C229 C218 C209 108.58(16) . . ?
C220 C219 C209 119.59(16) . . ?
C220 C219 C230 119.42(17) . . ?
C209 C219 C230 108.61(16) . . ?
C219 C220 C221 120.25(17) . . ?
C219 C220 C210 120.63(17) . . ?
C221 C220 C210 108.36(16) . . ?
C232 C221 C220 121.39(16) . . ?
C232 C221 C224 121.65(17) . . ?
C220 C221 C224 107.86(16) . . ?
C234 C222 C223 121.57(16) . . ?
C234 C222 C212 122.52(16) . . ?
C223 C222 C212 106.98(15) . . ?
C235 C223 C222 121.54(17) . . ?
C235 C223 C213 122.69(16) . . ?
C222 C223 C213 106.83(16) . . ?
C233 C224 C211 122.80(16) . . ?
C233 C224 C221 120.06(16) . . ?
C211 C224 C221 108.48(16) . . ?
C236 C225 C214 122.75(17) . . ?
C236 C225 C226 119.99(17) . . ?
C214 C225 C226 108.42(16) . . ?
C237 C226 C215 121.41(17) . . ?
C237 C226 C225 121.72(17) . . ?
C215 C226 C225 107.98(16) . . ?
C238 C227 C228 121.38(17) . . ?
C238 C227 C216 121.49(17) . . ?
C228 C227 C216 107.86(17) . . ?
C239 C228 C227 121.01(17) . . ?
C239 C228 C217 121.71(17) . . ?
C227 C228 C217 107.88(16) . . ?
C240 C229 C230 120.75(17) . . ?
C240 C229 C218 121.74(17) . . ?
C230 C229 C218 107.60(16) . . ?
C231 C230 C229 121.41(17) . . ?
C231 C230 C219 121.38(17) . . ?
C229 C230 C219 107.98(16) . . ?
C230 C231 C242 116.34(17) . . ?
C230 C231 C232 118.68(16) . . ?
C242 C231 C232 118.46(17) . . ?
C221 C232 C243 116.58(17) . . ?
C221 C232 C231 118.63(17) . . ?
C243 C232 C231 118.80(16) . . ?
C244 C233 C224 116.73(16) . . ?
C244 C233 C234 118.36(16) . . ?
C224 C233 C234 117.69(16) . . ?
C222 C234 C245 116.01(16) . . ?
C222 C234 C233 118.36(16) . . ?
C245 C234 C233 118.94(16) . . ?
C223 C235 C246 116.10(16) . . ?
C223 C235 C236 118.09(16) . . ?
C246 C235 C236 119.05(16) . . ?
C247 C236 C225 116.99(17) . . ?
C247 C236 C235 118.11(16) . . ?
C225 C236 C235 117.92(16) . . ?
C226 C237 C248 116.50(17) . . ?
C226 C237 C238 118.61(17) . . ?
C248 C237 C238 118.60(17) . . ?
C227 C238 C249 116.14(17) . . ?
C227 C238 C237 118.58(17) . . ?
C249 C238 C237 118.65(17) . . ?
C250 C239 C228 116.47(17) . . ?
C250 C239 C240 118.63(17) . . ?
C228 C239 C240 118.47(17) . . ?
C241 C240 C229 116.45(17) . . ?
C241 C240 C239 118.24(17) . . ?
C229 C240 C239 118.33(17) . . ?
C240 C241 C242 121.42(17) . . ?
C240 C241 C252 121.76(17) . . ?
C242 C241 C252 107.79(17) . . ?
C231 C242 C241 121.03(17) . . ?
C231 C242 C253 121.59(17) . . ?
C241 C242 C253 108.30(16) . . ?
C232 C243 C244 120.77(16) . . ?
C232 C243 C254 121.18(17) . . ?
C244 C243 C254 108.15(16) . . ?
C233 C244 C243 121.73(17) . . ?
C233 C244 C255 121.41(17) . . ?
C243 C244 C255 107.79(16) . . ?
C234 C245 C246 121.15(17) . . ?
C234 C245 C256 121.17(17) . . ?
C246 C245 C256 108.03(16) . . ?
C235 C246 C245 121.20(16) . . ?
C235 C246 C257 121.28(16) . . ?
C245 C246 C257 107.72(16) . . ?
C236 C247 C248 121.52(17) . . ?
C236 C247 C258 121.89(17) . . ?
C248 C247 C258 107.69(16) . . ?
C237 C248 C247 120.83(17) . . ?
C237 C248 C259 121.29(17) . . ?
C247 C248 C259 107.84(16) . . ?
C238 C249 C250 121.27(17) . . ?
C238 C249 C260 121.51(17) . . ?
C250 C249 C260 108.02(16) . . ?
C239 C250 C249 121.13(17) . . ?
C239 C250 C251 121.77(17) . . ?
C249 C250 C251 107.90(17) . . ?
C252 C251 C261 120.26(17) . . ?
C252 C251 C250 119.36(17) . . ?
C261 C251 C250 108.51(17) . . ?
C251 C252 C241 119.90(17) . . ?
C251 C252 C262 120.01(18) . . ?
C241 C252 C262 108.66(16) . . ?
C254 C253 C242 119.46(17) . . ?
C254 C253 C262 119.85(17) . . ?
C242 C253 C262 108.38(16) . . ?
C253 C254 C263 120.07(17) . . ?
C253 C254 C243 120.25(17) . . ?
C263 C254 C243 108.43(16) . . ?
C256 C255 C263 120.26(17) . . ?
C256 C255 C244 120.15(17) . . ?
C263 C255 C244 108.48(16) . . ?
C255 C256 C264 119.98(17) . . ?
C255 C256 C245 119.71(17) . . ?
C264 C256 C245 108.43(16) . . ?
C258 C257 C264 120.09(17) . . ?
C258 C257 C246 119.51(17) . . ?
C264 C257 C246 108.66(16) . . ?
C257 C258 C265 119.84(17) . . ?
C257 C258 C247 119.91(17) . . ?
C265 C258 C247 108.87(16) . . ?
C260 C259 C248 120.36(17) . . ?
C260 C259 C265 119.97(17) . . ?
C248 C259 C265 108.58(16) . . ?
C259 C260 C261 120.17(17) . . ?
C259 C260 C249 119.36(17) . . ?
C261 C260 C249 108.41(17) . . ?
C267 C261 C260 120.41(17) . . ?
C267 C261 C251 119.89(17) . . ?
C260 C261 C251 107.14(16) . . ?
C268 C262 C253 120.52(17) . . ?
C268 C262 C252 119.95(17) . . ?
C253 C262 C252 106.86(17) . . ?
C269 C263 C254 120.38(17) . . ?
C269 C263 C255 120.09(17) . . ?
C254 C263 C255 107.14(16) . . ?
C270 C264 C257 120.28(16) . . ?
C270 C264 C256 119.93(17) . . ?
C257 C264 C256 107.15(16) . . ?
C266 C265 C258 120.49(16) . . ?
C266 C265 C259 120.18(17) . . ?
C258 C265 C259 107.01(16) . . ?
C265 C266 C270 119.73(16) . . ?
C265 C266 C267 120.07(17) . . ?
C270 C266 C267 107.90(16) . . ?
C261 C267 C268 120.01(17) . . ?
C261 C267 C266 119.20(17) . . ?
C268 C267 C266 107.96(16) . . ?
C262 C268 C267 119.88(17) . . ?
C262 C268 C269 119.39(17) . . ?
C267 C268 C269 108.03(16) . . ?
C263 C269 C270 119.54(17) . . ?
C263 C269 C268 119.79(17) . . ?
C270 C269 C268 108.18(16) . . ?
C264 C270 C269 120.20(17) . . ?
C264 C270 C266 119.57(17) . . ?
C269 C270 C266 107.94(16) . . ?
O13B K1 O11 87.8(4) . . ?
O13B K1 O15 103.3(4) . . ?
O11 K1 O15 98.51(4) . . ?
O11 K1 O14A 118.27(5) . . ?
O15 K1 O14A 137.86(6) . . ?
O11 K1 O13A 97.42(5) . . ?
O15 K1 O13A 97.52(5) . . ?
O14A K1 O13A 60.05(5) . . ?
O13B K1 O16 129.1(4) . . ?
O11 K1 O16 139.07(4) . . ?
O15 K1 O16 60.26(4) . . ?
O14A K1 O16 97.46(5) . . ?
O13A K1 O16 118.57(6) . . ?
O13B K1 O12 127.9(4) . . ?
O11 K1 O12 59.94(4) . . ?
O15 K1 O12 120.01(4) . . ?
O14A K1 O12 97.12(6) . . ?
O13A K1 O12 137.31(6) . . ?
O16 K1 O12 98.61(4) . . ?
O13B K1 O14B 58.0(5) . . ?
O11 K1 O14B 128.6(3) . . ?
O15 K1 O14B 124.2(4) . . ?
O16 K1 O14B 90.3(3) . . ?
O12 K1 O14B 109.8(4) . . ?
O13B K1 N11 58.1(4) . . ?
O11 K1 N11 60.86(4) . . ?
O15 K1 N11 60.25(4) . . ?
O14A K1 N11 119.44(5) . . ?
O13A K1 N11 60.35(4) . . ?
O16 K1 N11 119.45(4) . . ?
O12 K1 N11 119.84(4) . . ?
O14B K1 N11 114.2(3) . . ?
O13B K1 N12 121.2(4) . . ?
O11 K1 N12 119.89(5) . . ?
O15 K1 N12 119.79(4) . . ?
O14A K1 N12 59.84(5) . . ?
O13A K1 N12 118.84(5) . . ?
O16 K1 N12 60.42(4) . . ?
O12 K1 N12 61.00(4) . . ?
O14B K1 N12 64.9(3) . . ?
N11 K1 N12 179.09(5) . . ?
O13B K1 C321 44.9(5) . . ?
O11 K1 C321 103.1(3) . . ?
O15 K1 C321 139.6(3) . . ?
O16 K1 C321 115.5(3) . . ?
O12 K1 C321 100.4(3) . . ?
O14B K1 C321 25.5(5) . . ?
N11 K1 C321 102.2(3) . . ?
N12 K1 C321 77.2(3) . . ?
C301 N11 C307 110.23(14) . . ?
C301 N11 C313 110.10(14) . . ?
C307 N11 C313 109.87(15) . . ?
C301 N11 K1 108.25(11) . . ?
C307 N11 K1 109.22(10) . . ?
C313 N11 K1 109.14(10) . . ?
C318 N12 C306 110.12(17) . . ?
C318 N12 C312 109.27(16) . . ?
C306 N12 C312 110.00(17) . . ?
C318 N12 K1 109.47(12) . . ?
C306 N12 K1 108.47(11) . . ?
C312 N12 K1 109.49(11) . . ?
C303 O11 C302 111.18(14) . . ?
C303 O11 K1 117.10(10) . . ?
C302 O11 K1 119.43(11) . . ?
C305 O12 C304 110.49(16) . . ?
C305 O12 K1 116.16(11) . . ?
C304 O12 K1 113.04(11) . . ?
C314 O15 C315 111.04(15) . . ?
C314 O15 K1 120.63(11) . . ?
C315 O15 K1 115.26(11) . . ?
C316 O16 C317 110.97(15) . . ?
C316 O16 K1 113.85(10) . . ?
C317 O16 K1 117.23(12) . . ?
N11 C301 C302 114.01(15) . . ?
O11 C302 C301 109.21(15) . . ?
O11 C303 C304 108.72(16) . . ?
O12 C304 C303 109.35(16) . . ?
O12 C305 C306 109.68(17) . . ?
N12 C306 C305 114.06(17) . . ?
N11 C307 C308 114.5(3) . . ?
N11 C307 C319 111(2) . . ?
O13A C308 C307 110.1(3) . . ?
C309 O13A C308 111.3(3) . . ?
C309 O13A K1 112.6(2) . . ?
C308 O13A K1 119.4(2) . . ?
O13A C309 C310 109.9(3) . . ?
O14A C310 C309 109.0(2) . . ?
C311 O14A C310 109.0(2) . . ?
C311 O14A K1 119.46(19) . . ?
C310 O14A K1 117.04(14) . . ?
O14A C311 C312 106.8(3) . . ?
O13B C319 C307 103(3) . . ?
C319 O13B C320 102(3) . . ?
C319 O13B K1 133(2) . . ?
C320 O13B K1 124(2) . . ?
O13B C320 C321 96(3) . . ?
O14B C321 C320 109(2) . . ?
O14B C321 K1 61.6(9) . . ?
C320 C321 K1 94(2) . . ?
C321 O14B C322 105(2) . . ?
C321 O14B K1 92.9(11) . . ?
C322 O14B K1 103.7(16) . . ?
C312 C322 O14B 131(4) . . ?
C322 C312 N12 114(3) . . ?
N12 C312 C311 113.9(2) . . ?
N11 C313 C314 113.88(16) . . ?
O15 C314 C313 109.16(16) . . ?
O15 C315 C316 109.29(17) . . ?
O16 C316 C315 109.33(16) . . ?
O16 C317 C318 109.04(17) . . ?
N12 C318 C317 113.77(17) . . ?
O24 K2 O23 60.03(4) . . ?
O24 K2 O26 91.13(4) . . ?
O23 K2 O26 111.33(4) . . ?
O24 K2 O22 101.32(4) . . ?
O23 K2 O22 142.25(4) . . ?
O26 K2 O22 100.81(4) . . ?
O24 K2 O25 129.95(4) . . ?
O23 K2 O25 91.63(4) . . ?
O26 K2 O25 59.80(4) . . ?
O22 K2 O25 122.31(4) . . ?
O24 K2 O21 122.42(4) . . ?
O23 K2 O21 100.72(4) . . ?
O26 K2 O21 142.51(4) . . ?
O22 K2 O21 59.61(4) . . ?
O25 K2 O21 101.62(4) . . ?
O24 K2 N22 60.80(4) . . ?
O23 K2 N22 119.91(4) . . ?
O26 K2 N22 60.55(4) . . ?
O22 K2 N22 60.30(4) . . ?
O25 K2 N22 119.23(4) . . ?
O21 K2 N22 118.78(4) . . ?
O24 K2 N21 119.31(4) . . ?
O23 K2 N21 60.27(4) . . ?
O26 K2 N21 119.81(4) . . ?
O22 K2 N21 119.29(4) . . ?
O25 K2 N21 61.07(4) . . ?
O21 K2 N21 60.78(4) . . ?
N22 K2 N21 179.56(5) . . ?
C401 N21 C407 108.86(15) . . ?
C401 N21 C413 110.37(16) . . ?
C407 N21 C413 110.55(16) . . ?
C401 N21 K2 109.29(11) . . ?
C407 N21 K2 110.30(11) . . ?
C413 N21 K2 107.45(10) . . ?
C418 N22 C406 109.70(14) . . ?
C418 N22 C412 110.55(14) . . ?
C406 N22 C412 110.06(15) . . ?
C418 N22 K2 110.01(11) . . ?
C406 N22 K2 109.85(10) . . ?
C412 N22 K2 106.62(10) . . ?
C402 O21 C403 110.43(15) . . ?
C402 O21 K2 116.75(12) . . ?
C403 O21 K2 114.55(10) . . ?
C404 O22 C405 111.08(15) . . ?
C404 O22 K2 115.85(10) . . ?
C405 O22 K2 120.64(10) . . ?
C409 O23 C408 111.19(14) . . ?
C409 O23 K2 116.95(10) . . ?
C408 O23 K2 115.57(10) . . ?
C411 O24 C410 112.14(14) . . ?
C411 O24 K2 122.49(10) . . ?
C410 O24 K2 113.98(10) . . ?
C414 O25 C415 111.48(16) . . ?
C414 O25 K2 117.74(11) . . ?
C415 O25 K2 113.46(11) . . ?
C416 O26 C417 111.38(14) . . ?
C416 O26 K2 116.83(11) . . ?
C417 O26 K2 118.29(11) . . ?
N21 C401 C402 114.49(16) . . ?
O21 C402 C401 109.87(16) . . ?
O21 C403 C404 109.25(15) . . ?
O22 C404 C403 108.80(17) . . ?
O22 C405 C406 109.00(15) . . ?
N22 C406 C405 114.18(15) . . ?
N21 C407 C408 112.93(16) . . ?
O23 C408 C407 108.25(15) . . ?
O23 C409 C410 109.20(15) . . ?
O24 C410 C409 108.69(15) . . ?
O24 C411 C412 109.09(14) . . ?
N22 C412 C411 114.26(16) . . ?
N21 C413 C414 113.91(16) . . ?
O25 C414 C413 110.01(17) . . ?
O25 C415 C416 109.32(17) . . ?
O26 C416 C415 109.08(16) . . ?
O26 C417 C418 108.40(15) . . ?
N22 C418 C417 113.56(15) . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S Cl1 120.63(9) . . ?
C06S C01S Cl1 119.33(9) . . ?
C01S C02S C03S 120.0 . . ?
C01S C02S Cl2 121.01(9) . . ?
C03S C02S Cl2 118.99(9) . . ?
C02S C03S C04S 120.0 . . ?
C05S C04S C03S 120.0 . . ?
C04S C05S C06S 120.0 . . ?
C05S C06S C01S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.96(16) . . ?
C16S C11S Cl3 118.97(16) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S Cl4 119.00(16) . . ?
C11S C12S Cl4 120.99(16) . . ?
C12S C13S C14S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C23S C21S C26S 120.0 . . ?
C23S C21S Cl5 121.46(12) . . ?
C26S C21S Cl5 118.54(12) . . ?
C21S C23S C22S 120.0 . . ?
C21S C23S Cl6 121.22(12) . . ?
C22S C23S Cl6 118.73(12) . . ?
C24S C22S C23S 120.0 . . ?
C25S C24S C22S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl7 121.34(14) . . ?
C36S C31S Cl7 118.57(14) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl8 118.65(13) . . ?
C31S C32S Cl8 121.31(13) . . ?
C34S C33S C32S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl9 121.04(16) . . ?
C46S C41S Cl9 118.92(16) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl10 118.83(16) . . ?
C41S C42S Cl10 121.05(16) . . ?
C42S C43S C44S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C44S C45S C46S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Cl11 120.15(13) . . ?
C6 C1 Cl11 119.31(13) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 Cl12 119.59(13) . . ?
C1 C2 Cl12 120.41(13) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C13 C12 C11 106.8(6) . . ?
C14 C13 C12 109.1(7) . . ?
C13 C14 C15 104.3(6) . . ?
C16 C15 C14 102.8(5) . . ?
C23 C22 C21 107.8(5) . . ?
C22 C23 C24 109.9(5) . . ?
C25 C24 C23 110.5(5) . . ?
C24 C25 C26 107.1(5) . . ?
C33 C32 C31 102.7(5) . . ?
C32 C33 C34 110.4(5) . . ?
C33 C34 C35 105.2(5) . . ?
C36 C35 C34 104.9(6) . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C70(CF3)10dimcryptK
_database_code_depnum_ccdc_archive 'CCDC 1879468'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'salt of negatively charged dimer of C70(CF3)10 with potassium cryptand[2.2.2], hexane/o-dichlorobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'(C80F30, C18 H36 K N2 O6, 0.20(C6 H4 Cl2) 0.71(C6 H14)'
_chemical_formula_sum            'C103.46 H46.77 Cl0.40 F30 K N2 O6'
_chemical_formula_weight         2036.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   19.0950(7)
_cell_length_b                   21.5607(9)
_cell_length_c                   19.4136(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.127(3)
_cell_angle_gamma                90
_cell_volume                     7987.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18696
_cell_measurement_theta_min      2.1030
_cell_measurement_theta_max      26.1530

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             4101
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.470
_exptl_absorpt_coefficient_mu    0.216
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_reflns_number            59182
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             15901
_reflns_number_gt                10903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_vrf_PLAT434_KC70CF310dim        
;
PROBLEM: Short Inter HL..HL Contact F30      ..F13A             2.04 Ang.  
RESPONSE: It concerns a short contact to the F atom possessing a low occupancy 
(less than 0.2) in the adjacent molecule. 
;
_refine_special_details          
; 
The C70(CF3)10 unit is disordered by a pseudo mirror plane with an occupation
ratio of 0.803(2)/0.197(2). Some CF3 groups show disordering over two positions 
around C-CF3 bonds. Solvent molecules, n-hexane and o-dichlorobenzene, overlap 
with partial occupancies of 0.713(9) and 0.197(2), respectively, showing no 
close contacts with both major and minor components of the dimer.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15901
_refine_ls_number_parameters     1489
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F1 F 0.0774(9) 0.8232(6) -0.1426(9) 0.066(4) Uani 0.5 1 d . . P A 1
F1A F 0.0846(8) 0.8494(6) -0.1574(9) 0.068(4) Uani 0.5 1 d . . P A 1
F2 F 0.17697(17) 0.84969(14) -0.19737(13) 0.0675(8) Uani 1 1 d . . . A 1
F3 F 0.1539(2) 0.76331(13) -0.15463(15) 0.0807(10) Uani 1 1 d . . . A 1
F4 F 0.16764(14) 1.05573(12) -0.14564(12) 0.0524(6) Uani 1 1 d . . . A 1
F5 F 0.25601(13) 1.01605(16) -0.19350(13) 0.0647(8) Uani 1 1 d . . . A 1
F6 F 0.15888(14) 0.96554(12) -0.18845(12) 0.0536(7) Uani 1 1 d . . . A 1
F7 F 0.13861(18) 0.66246(15) -0.0591(2) 0.0664(10) Uani 0.803(2) 1 d . . P A 1
F8 F 0.2358(2) 0.63031(16) -0.0106(2) 0.0821(13) Uani 0.803(2) 1 d . . P A 1
F9 F 0.2365(2) 0.68251(17) -0.1047(2) 0.0708(11) Uani 0.803(2) 1 d . . P A 1
F7A F 0.2649(9) 0.6200(7) 0.1564(8) 0.071(4) Uani 0.197(2) 1 d . . P A 1
F8A F 0.2699(9) 0.6270(7) 0.0478(8) 0.067(4) Uani 0.197(2) 1 d . . P A 1
F9A F 0.3613(8) 0.6380(7) 0.1114(9) 0.071(4) Uani 0.197(2) 1 d . . P A 1
F10 F 0.16479(14) 1.14170(13) -0.05099(13) 0.0581(7) Uani 1 1 d . . . A 1
F11 F 0.14605(14) 1.16456(11) 0.05272(14) 0.0533(6) Uani 1 1 d . . . A 1
F12 F 0.07396(12) 1.10583(12) -0.00418(17) 0.0641(8) Uani 1 1 d . . . A 1
F13 F 0.03345(18) 0.69376(17) 0.0253(2) 0.0715(11) Uani 0.803(2) 1 d . . P A 1
F14 F -0.03019(16) 0.77214(16) 0.0497(2) 0.0639(10) Uani 0.803(2) 1 d . . P A 1
F15 F 0.00551(18) 0.71040(17) 0.1302(2) 0.0679(11) Uani 0.803(2) 1 d . . P A 1
F13A F 0.1502(8) 0.6575(6) 0.2295(7) 0.060(4) Uani 0.197(2) 1 d . . P A 1
F14A F 0.1299(7) 0.7242(7) 0.3085(7) 0.062(4) Uani 0.197(2) 1 d . . P A 1
F15A F 0.0552(8) 0.7069(7) 0.2244(8) 0.069(4) Uani 0.197(2) 1 d . . P A 1
F16 F 0.04540(14) 1.09771(14) 0.12597(18) 0.0685(8) Uani 1 1 d . . . A 1
F17 F 0.02704(15) 1.04977(18) 0.21894(14) 0.0797(10) Uani 1 1 d . . . A 1
F18 F -0.02084(11) 1.01801(13) 0.12424(14) 0.0574(7) Uani 1 1 d . . . A 1
F19 F 0.39628(19) 0.65689(17) 0.2020(2) 0.0781(17) Uani 0.889(9) 1 d . . P A 1
F19A F 0.3630(12) 0.6669(9) 0.2529(12) 0.037(7) Uani 0.111(9) 1 d . . P A 1
F20 F 0.3627(2) 0.6902(3) 0.2994(3) 0.095(3) Uani 0.889(9) 1 d . . P A 1
F20A F 0.3925(12) 0.7368(10) 0.3236(9) 0.034(7) Uani 0.111(9) 1 d . . P A 1
F21 F 0.4626(4) 0.7189(3) 0.2599(3) 0.0542(15) Uani 0.889(9) 1 d . . P A 1
F21A F 0.459(3) 0.702(3) 0.242(3) 0.057(14) Uani 0.111(9) 1 d . U P A 1
F22 F 0.0890(7) 0.9963(8) 0.3340(7) 0.092(4) Uani 0.64(2) 1 d D U P A 1
F23 F 0.1600(6) 0.9558(4) 0.3913(5) 0.058(2) Uani 0.64(2) 1 d D . P A 1
F24 F 0.1873(5) 1.0471(4) 0.3582(5) 0.055(2) Uani 0.64(2) 1 d D . P A 1
F22A F 0.0866(7) 1.0170(6) 0.3267(9) 0.031(3) Uani 0.36(2) 1 d D U P A 1
F23A F 0.1524(13) 0.9265(12) 0.3863(11) 0.097(6) Uani 0.36(2) 1 d D . P A 1
F24A F 0.1921(13) 1.0174(13) 0.3700(12) 0.121(9) Uani 0.36(2) 1 d D U P A 1
F25 F 0.48881(15) 0.91414(15) 0.34269(13) 0.0643(8) Uani 1 1 d . . . A 1
F26 F 0.47999(15) 0.81725(15) 0.32601(14) 0.0672(8) Uani 1 1 d . . . A 1
F27 F 0.55308(13) 0.8715(2) 0.26910(13) 0.0832(11) Uani 1 1 d . . . A 1
F28 F 0.31381(16) 1.00443(19) 0.39180(14) 0.0856(11) Uani 1 1 d . . . A 1
F29 F 0.41965(15) 1.0153(2) 0.36471(15) 0.0883(12) Uani 1 1 d . . . A 1
F30 F 0.3474(2) 1.0859(2) 0.33880(18) 0.1055(14) Uani 1 1 d . . . A 1
C1 C 0.1800(2) 0.84326(19) -0.0736(2) 0.0374(9) Uani 1 1 d . . . A 1
C2 C 0.2575(2) 0.85755(18) -0.07592(18) 0.0344(9) Uani 1 1 d . . . A 1
C3 C 0.27816(19) 0.91878(18) -0.08832(16) 0.0305(8) Uani 1 1 d . . . A 1
C4 C 0.22858(18) 0.97563(18) -0.08420(18) 0.0320(8) Uani 1 1 d . . . A 1
C5 C 0.16684(18) 0.96000(18) -0.03914(18) 0.0301(8) Uani 1 1 d . . . A 1
C6 C 0.14241(19) 0.89967(18) -0.04198(19) 0.0345(8) Uani 1 1 d . . . A 1
C7 C 0.09793(19) 0.87714(19) 0.0079(2) 0.0368(9) Uani 1 1 d . . . A 1
C8 C 0.1110(2) 0.8113(2) 0.0199(2) 0.0426(10) Uani 1 1 d . . . A 1
C9 C 0.1630(2) 0.7924(2) -0.0201(2) 0.0419(10) Uani 1 1 d . . . A 1
C10 C 0.2135(6) 0.7431(5) -0.0027(6) 0.060(3) Uani 0.803(2) 1 d . . P A 1
C10A C 0.209(2) 0.7305(15) 0.0075(17) 0.025(7) Uiso 0.197(2) 1 d . . P A 1
C11 C 0.2879(2) 0.76424(19) -0.0030(2) 0.0421(10) Uani 1 1 d . . . A 1
C12 C 0.3081(2) 0.81593(19) -0.04499(19) 0.0361(9) Uani 1 1 d . . . A 1
C13 C 0.37710(19) 0.83710(18) -0.03110(18) 0.0322(8) Uani 1 1 d . . . A 1
C14 C 0.39880(18) 0.89881(18) -0.04745(17) 0.0310(8) Uani 1 1 d . . . A 1
C15 C 0.34741(18) 0.93882(18) -0.07657(17) 0.0308(8) Uani 1 1 d . . . A 1
C16 C 0.34819(18) 1.00273(17) -0.05183(17) 0.0295(8) Uani 1 1 d . . . A 1
C17 C 0.27719(18) 1.02257(17) -0.04872(18) 0.0296(8) Uani 1 1 d . . . A 1
C18 C 0.25777(18) 1.06107(17) 0.00292(18) 0.0306(8) Uani 1 1 d . . . A 1
C19 C 0.18395(18) 1.06095(18) 0.03242(19) 0.0333(8) Uani 1 1 d . . . A 1
C20 C 0.14612(18) 0.99952(18) 0.01534(18) 0.0309(8) Uani 1 1 d . . . A 1
C21 C 0.10217(18) 0.9764(2) 0.06465(19) 0.0364(9) Uani 1 1 d . . . A 1
C22 C 0.07711(18) 0.9153(2) 0.0605(2) 0.0381(9) Uani 1 1 d . . . A 1
C23 C 0.06899(18) 0.8903(2) 0.1293(2) 0.0419(10) Uani 1 1 d . . . A 1
C24 C 0.0804(2) 0.8284(2) 0.1424(2) 0.0471(11) Uani 1 1 d . . . A 1
C25 C 0.0925(9) 0.7840(7) 0.0845(9) 0.060(5) Uani 0.803(2) 1 d . . P A 1
C25A C 0.089(3) 0.771(2) 0.089(2) 0.019(7) Uani 0.197(2) 1 d . U P A 1
C26 C 0.1521(2) 0.7432(2) 0.1161(3) 0.0497(11) Uani 1 1 d . . . A 1
C27 C 0.2071(2) 0.7263(2) 0.0760(3) 0.0482(11) Uani 1 1 d . . . A 1
C28 C 0.2760(7) 0.7223(6) 0.1100(5) 0.033(2) Uani 0.803(2) 1 d . . P A 1
C28A C 0.286(3) 0.721(3) 0.089(2) 0.042(12) Uani 0.197(2) 1 d . . P A 1
C29 C 0.3258(2) 0.7482(2) 0.0570(2) 0.0421(10) Uani 1 1 d . . . A 1
C30 C 0.3877(2) 0.77992(19) 0.0800(2) 0.0385(9) Uani 1 1 d . . . A 1
C31 C 0.41600(19) 0.81979(18) 0.02974(19) 0.0335(8) Uani 1 1 d . . . A 1
C32 C 0.46087(18) 0.87109(18) 0.04902(18) 0.0323(8) Uani 1 1 d . . . A 1
C33 C 0.45290(17) 0.91885(17) -0.00061(17) 0.0285(8) Uani 1 1 d . . . A 1
C34 C 0.46604(17) 0.98637(17) 0.01586(18) 0.0294(8) Uani 1 1 d . . . A 1
C35 C 0.39993(17) 1.02403(17) -0.00552(18) 0.0287(8) Uani 1 1 d . . . A 1
C36 C 0.37762(18) 1.06115(18) 0.05039(19) 0.0327(8) Uani 1 1 d . . . A 1
C37 C 0.30794(18) 1.07903(17) 0.05425(19) 0.0318(8) Uani 1 1 d . . . A 1
C38 C 0.27447(19) 1.07876(19) 0.1196(2) 0.0357(9) Uani 1 1 d . . . A 1
C39 C 0.20332(18) 1.06210(19) 0.11121(19) 0.0343(9) Uani 1 1 d . . . A 1
C40 C 0.17046(19) 1.0288(2) 0.1613(2) 0.0403(10) Uani 1 1 d . . . A 1
C41 C 0.10050(19) 0.9984(2) 0.1411(2) 0.0396(9) Uani 1 1 d . . . A 1
C42 C 0.09094(19) 0.9367(2) 0.1773(2) 0.0420(10) Uani 1 1 d . . . A 1
C43 C 0.1285(2) 0.9205(2) 0.2363(2) 0.0481(11) Uani 1 1 d . . . A 1
C44 C 0.1444(2) 0.8580(3) 0.2480(2) 0.0500(12) Uani 1 1 d . . . A 1
C45 C 0.1201(2) 0.8119(3) 0.2025(2) 0.0531(12) Uani 1 1 d . . . A 1
C46 C 0.1638(7) 0.7566(7) 0.1845(7) 0.047(3) Uani 0.803(2) 1 d . . P A 1
C46A C 0.156(4) 0.762(3) 0.201(3) 0.048(15) Uani 0.197(2) 1 d . U P A 1
C47 C 0.2326(2) 0.7566(2) 0.2153(2) 0.0521(12) Uani 1 1 d . . . A 1
C48 C 0.2887(2) 0.7363(2) 0.1762(3) 0.0521(12) Uani 1 1 d . . . A 1
C49 C 0.3577(2) 0.7627(2) 0.2068(2) 0.0473(11) Uani 1 1 d . . . A 1
C50 C 0.4028(2) 0.7920(2) 0.1519(2) 0.0419(10) Uani 1 1 d . . . A 1
C51 C 0.44259(19) 0.8440(2) 0.16959(19) 0.0386(9) Uani 1 1 d . . . A 1
C52 C 0.47298(17) 0.88221(19) 0.11941(18) 0.0333(8) Uani 1 1 d . . . A 1
C53 C 0.47224(17) 0.94670(19) 0.14198(18) 0.0333(8) Uani 1 1 d . . . A 1
C54 C 0.46475(17) 0.99466(18) 0.09522(18) 0.0303(8) Uani 1 1 d . . . A 1
C55 C 0.41746(18) 1.04324(18) 0.11225(19) 0.0327(8) Uani 1 1 d . . . A 1
C56 C 0.38551(19) 1.0442(2) 0.17544(19) 0.0385(9) Uani 1 1 d . . . A 1
C57 C 0.31242(19) 1.0614(2) 0.1788(2) 0.0400(10) Uani 1 1 d . . . A 1
C58 C 0.27999(19) 1.0275(2) 0.23070(19) 0.0422(10) Uani 1 1 d . . . A 1
C59 C 0.20953(19) 1.0109(2) 0.22315(19) 0.0432(10) Uani 1 1 d . . . A 1
C60 C 0.1837(2) 0.9620(3) 0.2719(2) 0.0502(12) Uani 1 1 d . . . A 1
C61 C 0.2429(2) 0.9140(3) 0.2862(2) 0.0496(12) Uani 1 1 d . . . A 1
C62 C 0.2151(2) 0.8547(3) 0.2778(2) 0.0515(12) Uani 1 1 d . . . A 1
C63 C 0.2582(2) 0.8050(2) 0.2623(2) 0.0507(12) Uani 1 1 d . . . A 1
C64 C 0.3304(2) 0.8147(3) 0.2543(2) 0.0489(12) Uani 1 1 d . . . A 1
C65 C 0.3593(2) 0.8733(2) 0.26295(19) 0.0455(11) Uani 1 1 d . . . A 1
C66 C 0.4334(2) 0.8832(2) 0.23641(19) 0.0417(10) Uani 1 1 d . . . A 1
C67 C 0.44120(18) 0.9483(2) 0.20799(18) 0.0378(9) Uani 1 1 d . . . A 1
C68 C 0.39902(19) 0.9971(2) 0.22439(18) 0.0398(10) Uani 1 1 d . . . A 1
C69 C 0.3368(2) 0.9916(2) 0.2732(2) 0.0459(11) Uani 1 1 d . . . A 1
C70 C 0.3147(2) 0.9248(2) 0.27969(18) 0.0464(11) Uani 1 1 d . . . A 1
C71 C 0.1473(2) 0.8232(2) -0.1442(2) 0.0454(10) Uani 1 1 d . . . A 1
C72 C 0.20264(19) 1.0022(2) -0.15387(19) 0.0372(9) Uani 1 1 d . . . A 1
C73 C 0.2051(3) 0.6781(3) -0.0446(4) 0.0582(16) Uani 0.803(2) 1 d . . P A 1
C73A C 0.2923(12) 0.6513(11) 0.1086(12) 0.048(5) Uani 0.197(2) 1 d . . P A 1
C74 C 0.1415(2) 1.1185(2) 0.0069(2) 0.0417(10) Uani 1 1 d . . . A 1
C75 C 0.0243(3) 0.7380(3) 0.0722(4) 0.0538(15) Uani 0.803(2) 1 d . . P A 1
C75A C 0.1232(12) 0.7122(10) 0.2392(11) 0.044(5) Uani 0.197(2) 1 d . . P A 1
C76 C 0.0376(2) 1.0420(3) 0.1527(2) 0.0483(11) Uani 1 1 d . . . A 1
C77 C 0.3954(3) 0.7089(3) 0.2449(3) 0.0636(15) Uani 1 1 d . . . A 1
C78 C 0.1547(2) 0.9912(3) 0.3397(2) 0.0661(17) Uani 1 1 d . . . A 1
C79 C 0.4894(2) 0.8705(3) 0.2934(2) 0.0499(12) Uani 1 1 d . . . A 1
C80 C 0.3558(2) 1.0257(3) 0.3439(2) 0.0575(15) Uani 1 1 d . . . A 1
K1 K 0.25775(5) 0.85027(4) 0.61989(4) 0.0434(2) Uani 1 1 d . . . B 1
N1 N 0.1513(2) 0.7452(2) 0.6087(2) 0.0573(10) Uani 1 1 d . . . B 1
N2 N 0.3637(2) 0.9567(2) 0.6286(2) 0.0605(11) Uani 1 1 d . . . B 1
O1 O 0.11263(17) 0.87673(17) 0.61935(17) 0.0601(9) Uani 1 1 d . . . B 1
O2 O 0.21206(19) 0.97191(16) 0.6460(2) 0.0653(9) Uani 1 1 d . . . B 1
O3 O 0.26382(19) 0.75237(16) 0.71420(17) 0.0600(9) Uani 1 1 d . . . B 1
O4 O 0.37107(17) 0.84378(17) 0.71509(16) 0.0596(9) Uani 1 1 d . . . B 1
O5 O 0.25222(19) 0.77387(15) 0.50240(14) 0.0548(8) Uani 1 1 d . . . B 1
O6 O 0.3390(2) 0.88097(16) 0.50535(17) 0.0625(9) Uani 1 1 d . . . B 1
C81 C 0.0810(3) 0.7717(3) 0.5994(3) 0.0746(17) Uani 1 1 d . . . B 1
H81A H 0.0461 0.7397 0.6109 0.089 Uiso 1 1 calc R U . B 1
H81B H 0.0730 0.7828 0.5502 0.089 Uiso 1 1 calc R U . B 1
C82 C 0.0696(3) 0.8278(3) 0.6425(3) 0.0684(15) Uani 1 1 d . . . B 1
H82A H 0.0198 0.8403 0.6388 0.082 Uiso 1 1 calc R U . B 1
H82B H 0.0816 0.8184 0.6915 0.082 Uiso 1 1 calc R U . B 1
C83 C 0.0956(3) 0.9335(3) 0.6515(3) 0.0718(16) Uani 1 1 d . . . B 1
H83A H 0.1031 0.9299 0.7020 0.086 Uiso 1 1 calc R U . B 1
H83B H 0.0457 0.9438 0.6415 0.086 Uiso 1 1 calc R U . B 1
C84 C 0.1404(3) 0.9826(3) 0.6250(4) 0.090(2) Uani 1 1 d . . . B 1
H84A H 0.1359 0.9836 0.5740 0.108 Uiso 1 1 calc R U . B 1
H84B H 0.1252 1.0233 0.6426 0.108 Uiso 1 1 calc R U . B 1
C85 C 0.2549(4) 1.0211(3) 0.6260(4) 0.0846(19) Uani 1 1 d . . . B 1
H85A H 0.2357 1.0609 0.6425 0.102 Uiso 1 1 calc R U . B 1
H85B H 0.2561 1.0228 0.5751 0.102 Uiso 1 1 calc R U . B 1
C86 C 0.3271(3) 1.0118(2) 0.6559(4) 0.0785(18) Uani 1 1 d . . . B 1
H86A H 0.3553 1.0492 0.6465 0.094 Uiso 1 1 calc R U . B 1
H86B H 0.3246 1.0076 0.7065 0.094 Uiso 1 1 calc R U . B 1
C87 C 0.1566(3) 0.7073(3) 0.6722(3) 0.0681(16) Uani 1 1 d . . . B 1
H87A H 0.1330 0.6671 0.6633 0.082 Uiso 1 1 calc R U . B 1
H87B H 0.1312 0.7288 0.7089 0.082 Uiso 1 1 calc R U . B 1
C88 C 0.2298(3) 0.6954(2) 0.6975(3) 0.0682(15) Uani 1 1 d . . . B 1
H88A H 0.2296 0.6685 0.7388 0.082 Uiso 1 1 calc R U . B 1
H88B H 0.2556 0.6736 0.6614 0.082 Uiso 1 1 calc R U . B 1
C89 C 0.3313(4) 0.7444(3) 0.7468(4) 0.092(2) Uani 1 1 d . . . B 1
H89A H 0.3639 0.7266 0.7136 0.110 Uiso 1 1 calc R U . B 1
H89B H 0.3281 0.7154 0.7861 0.110 Uiso 1 1 calc R U . B 1
C90 C 0.3582(4) 0.8060(4) 0.7719(3) 0.087(2) Uani 1 1 d . . . B 1
H90A H 0.3232 0.8259 0.8011 0.105 Uiso 1 1 calc R U . B 1
H90B H 0.4020 0.8001 0.8001 0.105 Uiso 1 1 calc R U . B 1
C91 C 0.3996(3) 0.9025(3) 0.7375(3) 0.0728(16) Uani 1 1 d . . . B 1
H91A H 0.4405 0.8959 0.7695 0.087 Uiso 1 1 calc R U . B 1
H91B H 0.3639 0.9264 0.7620 0.087 Uiso 1 1 calc R U . B 1
C92 C 0.4215(3) 0.9374(3) 0.6751(3) 0.0716(16) Uani 1 1 d . . . B 1
H92A H 0.4479 0.9748 0.6904 0.086 Uiso 1 1 calc R U . B 1
H92B H 0.4537 0.9110 0.6491 0.086 Uiso 1 1 calc R U . B 1
C93 C 0.1670(3) 0.7064(3) 0.5493(3) 0.0663(15) Uani 1 1 d . . . B 1
H93A H 0.1253 0.6811 0.5366 0.080 Uiso 1 1 calc R U . B 1
H93B H 0.2056 0.6777 0.5626 0.080 Uiso 1 1 calc R U . B 1
C94 C 0.1876(3) 0.7430(3) 0.4877(3) 0.0668(15) Uani 1 1 d . . . B 1
H94A H 0.1924 0.7149 0.4479 0.080 Uiso 1 1 calc R U . B 1
H94B H 0.1507 0.7738 0.4757 0.080 Uiso 1 1 calc R U . B 1
C95 C 0.2775(3) 0.8024(2) 0.4427(2) 0.0623(14) Uani 1 1 d . . . B 1
H95A H 0.2445 0.8351 0.4263 0.075 Uiso 1 1 calc R U . B 1
H95B H 0.2815 0.7713 0.4055 0.075 Uiso 1 1 calc R U . B 1
C96 C 0.3470(3) 0.8300(3) 0.4594(3) 0.0676(16) Uani 1 1 d . . . B 1
H96A H 0.3782 0.7984 0.4812 0.081 Uiso 1 1 calc R U . B 1
H96B H 0.3685 0.8445 0.4166 0.081 Uiso 1 1 calc R U . B 1
C97 C 0.4039(3) 0.9114(3) 0.5206(3) 0.0790(18) Uani 1 1 d . . . B 1
H97A H 0.4271 0.9217 0.4773 0.095 Uiso 1 1 calc R U . B 1
H97B H 0.4353 0.8837 0.5483 0.095 Uiso 1 1 calc R U . B 1
C98 C 0.3896(4) 0.9697(3) 0.5603(3) 0.0761(17) Uani 1 1 d . . . B 1
H98A H 0.4333 0.9943 0.5652 0.091 Uiso 1 1 calc R U . B 1
H98B H 0.3545 0.9949 0.5340 0.091 Uiso 1 1 calc R U . B 1
C01 C -0.0764(6) 0.9109(6) 0.5150(6) 0.120(4) Uani 0.713(9) 1 d . U P C 2
H01A H -0.1224 0.9026 0.4928 0.180 Uiso 0.713(9) 1 calc R U P C 2
H01B H -0.0734 0.9547 0.5284 0.180 Uiso 0.713(9) 1 calc R U P C 2
H01C H -0.0701 0.8848 0.5561 0.180 Uiso 0.713(9) 1 calc R U P C 2
C02 C -0.0161(11) 0.8955(11) 0.4621(9) 0.169(8) Uani 0.713(9) 1 d . . P C 2
H02A H -0.0095 0.9319 0.4319 0.203 Uiso 0.713(9) 1 calc R U P C 2
H02B H 0.0286 0.8884 0.4885 0.203 Uiso 0.713(9) 1 calc R U P C 2
C03 C -0.029(2) 0.8495(15) 0.4257(15) 0.30(2) Uani 0.713(9) 1 d . . P C 2
H03A H -0.0704 0.8616 0.3962 0.357 Uiso 0.713(9) 1 calc R U P C 2
H03B H -0.0465 0.8178 0.4579 0.357 Uiso 0.713(9) 1 calc R U P C 2
C04 C 0.0158(6) 0.8163(7) 0.3807(8) 0.130(5) Uani 0.713(9) 1 d . . P C 2
H04A H 0.0016 0.8262 0.3324 0.156 Uiso 0.713(9) 1 calc R U P C 2
H04B H 0.0644 0.8313 0.3888 0.156 Uiso 0.713(9) 1 calc R U P C 2
C05 C 0.0153(5) 0.7501(6) 0.3890(4) 0.092(4) Uani 0.713(9) 1 d . . P C 2
H05A H -0.0334 0.7350 0.3822 0.110 Uiso 0.713(9) 1 calc R U P C 2
H05B H 0.0310 0.7399 0.4369 0.110 Uiso 0.713(9) 1 calc R U P C 2
C06 C 0.0639(7) 0.7141(4) 0.3373(5) 0.096(4) Uani 0.713(9) 1 d . . P C 2
H06A H 0.0526 0.7276 0.2900 0.145 Uiso 0.713(9) 1 calc R U P C 2
H06B H 0.0557 0.6694 0.3411 0.145 Uiso 0.713(9) 1 calc R U P C 2
H06C H 0.1132 0.7231 0.3490 0.145 Uiso 0.713(9) 1 calc R U P C 2
Cl1 Cl -0.0642(7) 0.8862(6) 0.2818(7) 0.128(4) Uani 0.197(2) 1 d . . P A 3
Cl2 Cl -0.0644(7) 0.8576(7) 0.4524(8) 0.113(4) Uani 0.197(2) 1 d . . P A 3
C07 C -0.0333(14) 0.8196(11) 0.3202(13) 0.070(7) Uiso 0.197(2) 1 d G . P A 3
C08 C -0.0278(19) 0.8073(14) 0.3905(12) 0.102(12) Uiso 0.197(2) 1 d G . P A 3
C09 C 0.003(2) 0.7525(16) 0.4140(13) 0.350 Uiso 0.197(2) 1 d G U P A 3
H09 H 0.0068 0.7441 0.4620 0.420 Uiso 0.197(2) 1 calc R U P A 3
C010 C 0.0284(17) 0.7100(12) 0.3672(19) 0.086(12) Uiso 0.197(2) 1 d G . P A 3
H010 H 0.0494 0.6725 0.3833 0.103 Uiso 0.197(2) 1 calc R U P A 3
C011 C 0.0228(17) 0.7222(13) 0.2969(18) 0.127(16) Uiso 0.197(2) 1 d G . P A 3
H011 H 0.0401 0.6932 0.2650 0.153 Uiso 0.197(2) 1 calc R U P A 3
C012 C -0.0080(18) 0.7771(14) 0.2734(11) 0.17(2) Uiso 0.197(2) 1 d G . P A 3
H012 H -0.0118 0.7854 0.2254 0.202 Uiso 0.197(2) 1 calc R U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 F1A 0.652(18) . ?
F1 C71 1.336(17) . ?
F1A C71 1.340(17) . ?
F2 C71 1.325(5) . ?
F3 C71 1.314(5) . ?
F4 C72 1.347(5) . ?
F5 C72 1.334(5) . ?
F6 C72 1.316(5) . ?
F7 C73 1.333(7) . ?
F8 F8A 1.288(16) . ?
F8 C73 1.347(7) . ?
F9 C73 1.335(8) . ?
F7A C73A 1.28(3) . ?
F8A C73A 1.35(3) . ?
F9A C73A 1.35(3) . ?
F10 C74 1.322(5) . ?
F11 C74 1.333(5) . ?
F12 C74 1.329(5) . ?
F13 C75 1.335(7) . ?
F14 C75 1.336(6) . ?
F15 C75 1.334(7) . ?
F13A C75A 1.30(3) . ?
F14A C75A 1.37(3) . ?
F15A C75A 1.32(3) . ?
F16 C76 1.320(6) . ?
F17 C76 1.319(5) . ?
F18 C76 1.331(5) . ?
F19 F19A 1.21(2) . ?
F19 C77 1.396(7) . ?
F19 F21A 1.71(5) . ?
F19A F20 1.03(2) . ?
F19A C77 1.11(2) . ?
F20 F20A 1.24(2) . ?
F20 C77 1.312(6) . ?
F20A C77 1.65(2) . ?
F21 F21A 0.51(5) . ?
F21 C77 1.323(9) . ?
F21A C77 1.22(6) . ?
F22 C78 1.258(13) . ?
F23 F23A 0.66(2) . ?
F23 C78 1.261(11) . ?
F23 F24A 1.53(3) . ?
F24 F24A 0.68(3) . ?
F24 C78 1.397(13) . ?
F22A C78 1.427(15) . ?
F23A C78 1.66(3) . ?
F24A C78 1.07(2) . ?
F25 C79 1.343(6) . ?
F26 C79 1.326(6) . ?
F27 C79 1.321(5) . ?
F28 C80 1.332(6) . ?
F29 C80 1.289(5) . ?
F30 C80 1.312(7) . ?
C1 C2 1.515(5) . ?
C1 C71 1.547(5) . ?
C1 C6 1.550(5) . ?
C1 C9 1.552(6) . ?
C2 C3 1.401(6) . ?
C2 C12 1.433(5) . ?
C3 C15 1.402(5) . ?
C3 C4 1.553(5) . ?
C4 C17 1.521(5) . ?
C4 C5 1.532(5) . ?
C4 C72 1.534(5) . ?
C5 C6 1.382(5) . ?
C5 C20 1.426(5) . ?
C6 C7 1.399(6) . ?
C7 C22 1.381(6) . ?
C7 C8 1.458(6) . ?
C8 C9 1.346(6) . ?
C8 C25 1.442(17) . ?
C8 C25A 1.66(5) . ?
C9 C10 1.467(11) . ?
C9 C10A 1.68(4) . ?
C10 C11 1.491(11) . ?
C10 C27 1.578(11) . ?
C10 C73 1.625(13) . ?
C10A C27 1.33(3) . ?
C10A C73 1.52(3) . ?
C10A C11 1.69(4) . ?
C11 C29 1.391(6) . ?
C11 C12 1.442(6) . ?
C11 C28A 2.02(5) . ?
C12 C13 1.412(5) . ?
C13 C31 1.422(5) . ?
C13 C14 1.433(5) . ?
C14 C15 1.409(5) . ?
C14 C33 1.418(5) . ?
C15 C16 1.459(5) . ?
C16 C35 1.389(5) . ?
C16 C17 1.425(5) . ?
C17 C18 1.364(5) . ?
C18 C37 1.411(5) . ?
C18 C19 1.541(5) . ?
C19 C20 1.539(5) . ?
C19 C74 1.553(6) . ?
C19 C39 1.560(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.404(6) . ?
C21 C41 1.560(5) . ?
C22 C23 1.453(6) . ?
C23 C24 1.374(6) . ?
C23 C42 1.419(6) . ?
C24 C45 1.412(6) . ?
C24 C25 1.502(17) . ?
C24 C25A 1.63(4) . ?
C25 C26 1.547(18) . ?
C25 C75 1.647(17) . ?
C25A C26 1.43(6) . ?
C25A C75 1.45(5) . ?
C26 C46 1.369(14) . ?
C26 C27 1.380(7) . ?
C26 C46A 1.70(5) . ?
C27 C28 1.452(14) . ?
C27 C28A 1.51(6) . ?
C28 C48 1.333(12) . ?
C28 C29 1.533(10) . ?
C28 C73A 1.56(3) . ?
C28A C29 1.17(5) . ?
C28A C73A 1.55(6) . ?
C28A C48 1.73(5) . ?
C29 C30 1.423(6) . ?
C30 C31 1.421(6) . ?
C30 C50 1.440(6) . ?
C31 C32 1.440(6) . ?
C32 C52 1.398(5) . ?
C32 C33 1.414(5) . ?
C33 C34 1.510(5) . ?
C34 C35 1.545(5) . ?
C34 C54 1.552(5) . ?
C34 C34 1.570(7) 3_675 ?
C35 C36 1.426(5) . ?
C36 C37 1.390(5) . ?
C36 C55 1.450(5) . ?
C37 C38 1.441(5) . ?
C38 C57 1.387(6) . ?
C38 C39 1.409(5) . ?
C39 C40 1.379(6) . ?
C40 C59 1.442(6) . ?
C40 C41 1.526(5) . ?
C41 C42 1.519(6) . ?
C41 C76 1.549(6) . ?
C42 C43 1.373(6) . ?
C43 C44 1.397(7) . ?
C43 C60 1.529(6) . ?
C44 C45 1.398(7) . ?
C44 C62 1.450(6) . ?
C45 C46A 1.28(7) . ?
C45 C46 1.505(15) . ?
C46 C47 1.423(14) . ?
C46 C75A 1.65(2) . ?
C46A C75A 1.46(8) . ?
C46A C47 1.48(7) . ?
C47 C48 1.406(7) . ?
C47 C63 1.458(7) . ?
C48 C49 1.535(6) . ?
C49 C50 1.531(6) . ?
C49 C77 1.540(6) . ?
C49 C64 1.554(7) . ?
C50 C51 1.391(6) . ?
C51 C52 1.416(5) . ?
C51 C66 1.563(6) . ?
C52 C53 1.458(6) . ?
C53 C54 1.380(5) . ?
C53 C67 1.432(5) . ?
C54 C55 1.430(5) . ?
C55 C56 1.390(5) . ?
C56 C68 1.408(6) . ?
C56 C57 1.448(5) . ?
C57 C58 1.408(6) . ?
C58 C59 1.394(5) . ?
C58 C69 1.546(6) . ?
C59 C60 1.513(7) . ?
C60 C61 1.549(6) . ?
C60 C78 1.578(7) . ?
C61 C62 1.392(7) . ?
C61 C70 1.400(6) . ?
C62 C63 1.390(7) . ?
C63 C64 1.409(6) . ?
C64 C65 1.386(7) . ?
C65 C70 1.444(7) . ?
C65 C66 1.539(5) . ?
C66 C67 1.517(6) . ?
C66 C79 1.533(5) . ?
C67 C68 1.369(6) . ?
C68 C69 1.552(5) . ?
C69 C70 1.508(7) . ?
C69 C80 1.587(6) . ?
K1 O3 2.794(3) . ?
K1 O4 2.796(3) . ?
K1 O5 2.812(3) . ?
K1 O2 2.816(3) . ?
K1 O1 2.829(3) . ?
K1 O6 2.837(3) . ?
K1 N1 3.046(4) . ?
K1 N2 3.060(4) . ?
N1 C81 1.464(7) . ?
N1 C93 1.464(6) . ?
N1 C87 1.478(7) . ?
N2 C98 1.459(7) . ?
N2 C92 1.461(8) . ?
N2 C86 1.485(7) . ?
O1 C83 1.417(6) . ?
O1 C82 1.421(7) . ?
O2 C85 1.403(7) . ?
O2 C84 1.431(7) . ?
O3 C88 1.422(6) . ?
O3 C89 1.424(7) . ?
O4 C90 1.401(7) . ?
O4 C91 1.440(6) . ?
O5 C95 1.413(5) . ?
O5 C94 1.422(6) . ?
O6 C97 1.423(7) . ?
O6 C96 1.427(6) . ?
C81 C82 1.492(8) . ?
C83 C84 1.466(9) . ?
C85 C86 1.490(9) . ?
C87 C88 1.487(8) . ?
C89 C90 1.498(10) . ?
C91 C92 1.500(8) . ?
C93 C94 1.495(7) . ?
C95 C96 1.479(8) . ?
C97 C98 1.505(8) . ?
C01 C02 1.61(2) . ?
C02 C03 1.24(3) . ?
C03 C04 1.44(2) . ?
C04 C05 1.436(17) . ?
C05 C06 1.593(16) . ?
Cl1 C07 1.71(2) . ?
Cl2 C08 1.78(3) . ?
C07 C08 1.3900 . ?
C07 C012 1.3900 . ?
C08 C09 1.3900 . ?
C09 C010 1.3900 . ?
C010 C011 1.3900 . ?
C011 C012 1.3900 . ?

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
F1A F1 C71 76(3) . . ?
F1 F1A C71 76(3) . . ?
F8A F8 C73 132.1(8) . . ?
F8 F8A C73A 152.1(16) . . ?
F19A F19 C77 49.8(10) . . ?
F19A F19 F21A 85(2) . . ?
C77 F19 F21A 45(2) . . ?
F20 F19A C77 75.4(14) . . ?
F20 F19A F19 145(2) . . ?
C77 F19A F19 73.7(14) . . ?
F19A F20 F20A 135.1(16) . . ?
F19A F20 C77 55.0(12) . . ?
F20A F20 C77 80.3(9) . . ?
F20 F20A C77 51.8(8) . . ?
F21A F21 C77 68(8) . . ?
F21 F21A C77 90(9) . . ?
F21 F21A F19 143(10) . . ?
C77 F21A F19 54(2) . . ?
F23A F23 C78 117(3) . . ?
F23A F23 F24A 153(3) . . ?
C78 F23 F24A 43.9(9) . . ?
F24A F24 C78 48(2) . . ?
F23 F23A C78 42(2) . . ?
F24 F24A C78 103(3) . . ?
F24 F24A F23 149(3) . . ?
C78 F24A F23 54.8(12) . . ?
C2 C1 C71 113.1(3) . . ?
C2 C1 C6 108.6(3) . . ?
C71 C1 C6 113.1(3) . . ?
C2 C1 C9 113.1(3) . . ?
C71 C1 C9 108.0(3) . . ?
C6 C1 C9 100.3(3) . . ?
C3 C2 C12 118.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C12 C2 C1 120.3(4) . . ?
C2 C3 C15 122.2(3) . . ?
C2 C3 C4 124.0(3) . . ?
C15 C3 C4 108.8(3) . . ?
C17 C4 C5 111.0(3) . . ?
C17 C4 C72 108.8(3) . . ?
C5 C4 C72 110.8(3) . . ?
C17 C4 C3 100.7(3) . . ?
C5 C4 C3 109.8(3) . . ?
C72 C4 C3 115.3(3) . . ?
C6 C5 C20 119.3(3) . . ?
C6 C5 C4 116.8(3) . . ?
C20 C5 C4 122.2(3) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 C1 126.4(3) . . ?
C7 C6 C1 107.7(3) . . ?
C22 C7 C6 120.3(4) . . ?
C22 C7 C8 120.9(4) . . ?
C6 C7 C8 110.1(4) . . ?
C9 C8 C25 126.0(8) . . ?
C9 C8 C7 109.1(4) . . ?
C25 C8 C7 119.3(7) . . ?
C9 C8 C25A 121(2) . . ?
C25 C8 C25A 7.4(18) . . ?
C7 C8 C25A 126.0(17) . . ?
C8 C9 C10 125.4(6) . . ?
C8 C9 C1 110.4(4) . . ?
C10 C9 C1 121.0(5) . . ?
C8 C9 C10A 116.6(12) . . ?
C10 C9 C10A 10.1(14) . . ?
C1 C9 C10A 130.9(12) . . ?
C9 C10 C11 113.3(7) . . ?
C9 C10 C27 108.3(8) . . ?
C11 C10 C27 100.5(7) . . ?
C9 C10 C73 117.2(7) . . ?
C11 C10 C73 109.8(8) . . ?
C27 C10 C73 106.1(6) . . ?
C27 C10A C73 128(2) . . ?
C27 C10A C9 110(2) . . ?
C73 C10A C9 111(2) . . ?
C27 C10A C11 102(2) . . ?
C73 C10A C11 105(2) . . ?
C9 C10A C11 94.5(16) . . ?
C29 C11 C12 121.6(4) . . ?
C29 C11 C10 112.8(5) . . ?
C12 C11 C10 120.8(5) . . ?
C29 C11 C10A 103.2(12) . . ?
C12 C11 C10A 131.3(12) . . ?
C10 C11 C10A 10.4(14) . . ?
C29 C11 C28A 34.2(18) . . ?
C12 C11 C28A 151.2(19) . . ?
C10 C11 C28A 78.5(18) . . ?
C10A C11 C28A 69(2) . . ?
C13 C12 C2 119.2(4) . . ?
C13 C12 C11 114.1(3) . . ?
C2 C12 C11 122.1(4) . . ?
C12 C13 C31 121.9(4) . . ?
C12 C13 C14 122.3(3) . . ?
C31 C13 C14 106.3(3) . . ?
C15 C14 C33 123.4(3) . . ?
C15 C14 C13 117.0(3) . . ?
C33 C14 C13 110.5(3) . . ?
C3 C15 C14 121.0(4) . . ?
C3 C15 C16 110.1(3) . . ?
C14 C15 C16 116.6(3) . . ?
C35 C16 C17 121.9(3) . . ?
C35 C16 C15 121.6(3) . . ?
C17 C16 C15 107.4(3) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 C4 124.1(3) . . ?
C16 C17 C4 110.3(3) . . ?
C17 C18 C37 119.4(3) . . ?
C17 C18 C19 123.3(3) . . ?
C37 C18 C19 110.2(3) . . ?
C20 C19 C18 110.5(3) . . ?
C20 C19 C74 112.6(3) . . ?
C18 C19 C74 110.7(3) . . ?
C20 C19 C39 108.5(3) . . ?
C18 C19 C39 100.2(3) . . ?
C74 C19 C39 113.7(3) . . ?
C21 C20 C5 119.2(4) . . ?
C21 C20 C19 116.8(3) . . ?
C5 C20 C19 122.2(3) . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 C41 125.6(3) . . ?
C22 C21 C41 108.7(3) . . ?
C7 C22 C21 119.6(4) . . ?
C7 C22 C23 120.2(4) . . ?
C21 C22 C23 110.1(4) . . ?
C24 C23 C42 121.4(4) . . ?
C24 C23 C22 120.5(4) . . ?
C42 C23 C22 107.7(4) . . ?
C23 C24 C45 118.3(4) . . ?
C23 C24 C25 120.6(7) . . ?
C45 C24 C25 111.4(8) . . ?
C23 C24 C25A 129.7(18) . . ?
C45 C24 C25A 106(2) . . ?
C25 C24 C25A 10(2) . . ?
C8 C25 C24 116.1(10) . . ?
C8 C25 C26 112.1(12) . . ?
C24 C25 C26 101.4(10) . . ?
C8 C25 C75 109.8(11) . . ?
C24 C25 C75 110.5(11) . . ?
C26 C25 C75 106.3(9) . . ?
C26 C25A C75 125(3) . . ?
C26 C25A C24 101(3) . . ?
C75 C25A C24 114(4) . . ?
C26 C25A C8 106(3) . . ?
C75 C25A C8 108(3) . . ?
C24 C25A C8 99(2) . . ?
C46 C26 C27 120.2(7) . . ?
C46 C26 C25A 112.0(18) . . ?
C27 C26 C25A 123.5(19) . . ?
C46 C26 C25 110.9(9) . . ?
C27 C26 C25 119.4(7) . . ?
C25A C26 C25 11(2) . . ?
C46 C26 C46A 7(3) . . ?
C27 C26 C46A 127(2) . . ?
C25A C26 C46A 105(3) . . ?
C25 C26 C46A 105(3) . . ?
C10A C27 C26 126.7(17) . . ?
C10A C27 C28 113.3(18) . . ?
C26 C27 C28 117.0(6) . . ?
C10A C27 C28A 96(2) . . ?
C26 C27 C28A 134.3(18) . . ?
C28 C27 C28A 17.6(17) . . ?
C10A C27 C10 9.8(17) . . ?
C26 C27 C10 125.1(5) . . ?
C28 C27 C10 110.6(6) . . ?
C28A C27 C10 93.7(16) . . ?
C48 C28 C27 123.6(9) . . ?
C48 C28 C29 118.0(9) . . ?
C27 C28 C29 104.3(8) . . ?
C48 C28 C73A 102.0(12) . . ?
C27 C28 C73A 103.2(11) . . ?
C29 C28 C73A 102.5(12) . . ?
C29 C28A C27 123(4) . . ?
C29 C28A C73A 125(4) . . ?
C27 C28A C73A 101(4) . . ?
C29 C28A C48 115(4) . . ?
C27 C28A C48 98(2) . . ?
C73A C28A C48 87(2) . . ?
C29 C28A C11 42.1(17) . . ?
C27 C28A C11 83(3) . . ?
C73A C28A C11 132(3) . . ?
C48 C28A C11 141(4) . . ?
C28A C29 C11 104(3) . . ?
C28A C29 C30 129(3) . . ?
C11 C29 C30 122.9(4) . . ?
C28A C29 C28 12(3) . . ?
C11 C29 C28 109.6(6) . . ?
C30 C29 C28 119.6(6) . . ?
C31 C30 C29 114.1(4) . . ?
C31 C30 C50 119.3(4) . . ?
C29 C30 C50 121.7(4) . . ?
C30 C31 C13 121.9(3) . . ?
C30 C31 C32 121.6(3) . . ?
C13 C31 C32 107.6(3) . . ?
C52 C32 C33 123.4(4) . . ?
C52 C32 C31 117.4(3) . . ?
C33 C32 C31 109.5(3) . . ?
C32 C33 C14 105.8(3) . . ?
C32 C33 C34 123.0(3) . . ?
C14 C33 C34 122.7(3) . . ?
C33 C34 C35 108.8(3) . . ?
C33 C34 C54 108.2(3) . . ?
C35 C34 C54 99.4(3) . . ?
C33 C34 C34 114.3(4) . 3_675 ?
C35 C34 C34 112.1(4) . 3_675 ?
C54 C34 C34 113.0(3) . 3_675 ?
C16 C35 C36 116.9(3) . . ?
C16 C35 C34 123.7(3) . . ?
C36 C35 C34 110.8(3) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 C55 120.2(3) . . ?
C35 C36 C55 108.6(3) . . ?
C36 C37 C18 120.8(3) . . ?
C36 C37 C38 120.2(3) . . ?
C18 C37 C38 108.0(3) . . ?
C57 C38 C39 119.9(4) . . ?
C57 C38 C37 119.7(3) . . ?
C39 C38 C37 110.9(3) . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 C19 125.9(3) . . ?
C38 C39 C19 108.0(3) . . ?
C39 C40 C59 119.4(3) . . ?
C39 C40 C41 117.3(3) . . ?
C59 C40 C41 121.4(4) . . ?
C42 C41 C40 112.1(3) . . ?
C42 C41 C76 110.9(3) . . ?
C40 C41 C76 112.2(4) . . ?
C42 C41 C21 100.5(3) . . ?
C40 C41 C21 109.0(3) . . ?
C76 C41 C21 111.5(3) . . ?
C43 C42 C23 120.0(4) . . ?
C43 C42 C41 122.7(4) . . ?
C23 C42 C41 110.5(3) . . ?
C42 C43 C44 119.1(4) . . ?
C42 C43 C60 123.9(4) . . ?
C44 C43 C60 110.4(4) . . ?
C43 C44 C45 121.0(4) . . ?
C43 C44 C62 107.8(4) . . ?
C45 C44 C62 120.0(5) . . ?
C46A C45 C44 116(3) . . ?
C46A C45 C24 118(3) . . ?
C44 C45 C24 119.9(5) . . ?
C46A C45 C46 12(3) . . ?
C44 C45 C46 122.4(6) . . ?
C24 C45 C46 107.1(6) . . ?
C26 C46 C47 121.5(10) . . ?
C26 C46 C45 108.7(9) . . ?
C47 C46 C45 114.4(9) . . ?
C26 C46 C75A 116.1(12) . . ?
C47 C46 C75A 100.3(12) . . ?
C45 C46 C75A 91.9(11) . . ?
C45 C46A C75A 111(5) . . ?
C45 C46A C47 126(4) . . ?
C75A C46A C47 107(5) . . ?
C45 C46A C26 103(4) . . ?
C75A C46A C26 108(3) . . ?
C47 C46A C26 100(3) . . ?
C48 C47 C46 118.8(7) . . ?
C48 C47 C63 108.5(4) . . ?
C46 C47 C63 123.1(7) . . ?
C48 C47 C46A 133.6(19) . . ?
C46 C47 C46A 15(2) . . ?
C63 C47 C46A 111.4(19) . . ?
C28 C48 C47 118.5(7) . . ?
C28 C48 C49 125.5(6) . . ?
C47 C48 C49 109.6(5) . . ?
C28 C48 C28A 9(2) . . ?
C47 C48 C28A 126(2) . . ?
C49 C48 C28A 117(2) . . ?
C50 C49 C48 112.4(3) . . ?
C50 C49 C77 112.3(4) . . ?
C48 C49 C77 106.6(4) . . ?
C50 C49 C64 109.0(4) . . ?
C48 C49 C64 101.3(4) . . ?
C77 C49 C64 114.9(4) . . ?
C51 C50 C30 118.2(4) . . ?
C51 C50 C49 118.5(4) . . ?
C30 C50 C49 120.2(4) . . ?
C50 C51 C52 122.2(4) . . ?
C50 C51 C66 124.3(4) . . ?
C52 C51 C66 108.5(4) . . ?
C32 C52 C51 121.0(4) . . ?
C32 C52 C53 117.0(3) . . ?
C51 C52 C53 109.8(3) . . ?
C54 C53 C67 122.3(4) . . ?
C54 C53 C52 121.3(3) . . ?
C67 C53 C52 107.5(3) . . ?
C53 C54 C55 116.6(3) . . ?
C53 C54 C34 124.2(3) . . ?
C55 C54 C34 110.3(3) . . ?
C56 C55 C54 121.1(4) . . ?
C56 C55 C36 119.5(3) . . ?
C54 C55 C36 108.7(3) . . ?
C55 C56 C68 120.7(4) . . ?
C55 C56 C57 119.9(3) . . ?
C68 C56 C57 107.9(4) . . ?
C38 C57 C58 120.2(4) . . ?
C38 C57 C56 120.5(3) . . ?
C58 C57 C56 110.4(4) . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 C69 125.7(4) . . ?
C57 C58 C69 108.9(3) . . ?
C58 C59 C40 119.1(4) . . ?
C58 C59 C60 116.6(4) . . ?
C40 C59 C60 122.4(4) . . ?
C59 C60 C43 111.1(3) . . ?
C59 C60 C61 109.0(3) . . ?
C43 C60 C61 100.1(4) . . ?
C59 C60 C78 112.1(4) . . ?
C43 C60 C78 110.7(4) . . ?
C61 C60 C78 113.2(3) . . ?
C62 C61 C70 120.8(5) . . ?
C62 C61 C60 108.6(4) . . ?
C70 C61 C60 125.7(5) . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 C44 120.1(5) . . ?
C61 C62 C44 110.3(4) . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 C47 120.0(4) . . ?
C64 C63 C47 110.1(4) . . ?
C65 C64 C63 120.7(5) . . ?
C65 C64 C49 126.0(4) . . ?
C63 C64 C49 108.0(4) . . ?
C64 C65 C70 119.4(4) . . ?
C64 C65 C66 117.0(4) . . ?
C70 C65 C66 121.8(4) . . ?
C67 C66 C79 110.7(4) . . ?
C67 C66 C65 110.7(3) . . ?
C79 C66 C65 111.0(3) . . ?
C67 C66 C51 100.5(3) . . ?
C79 C66 C51 113.9(3) . . ?
C65 C66 C51 109.6(3) . . ?
C68 C67 C53 119.6(4) . . ?
C68 C67 C66 124.0(4) . . ?
C53 C67 C66 110.6(4) . . ?
C67 C68 C56 119.4(3) . . ?
C67 C68 C69 123.6(4) . . ?
C56 C68 C69 110.0(3) . . ?
C70 C69 C58 109.2(3) . . ?
C70 C69 C68 110.3(4) . . ?
C58 C69 C68 100.0(3) . . ?
C70 C69 C80 115.3(4) . . ?
C58 C69 C80 111.3(4) . . ?
C68 C69 C80 109.7(3) . . ?
C61 C70 C65 118.7(5) . . ?
C61 C70 C69 116.4(4) . . ?
C65 C70 C69 123.1(4) . . ?
F3 C71 F2 104.9(4) . . ?
F3 C71 F1 96.0(7) . . ?
F2 C71 F1 118.4(7) . . ?
F3 C71 F1A 118.4(7) . . ?
F2 C71 F1A 94.3(7) . . ?
F1 C71 F1A 28.2(8) . . ?
F3 C71 C1 111.9(4) . . ?
F2 C71 C1 113.6(4) . . ?
F1 C71 C1 110.4(8) . . ?
F1A C71 C1 112.3(8) . . ?
F6 C72 F5 109.0(3) . . ?
F6 C72 F4 105.5(3) . . ?
F5 C72 F4 105.6(3) . . ?
F6 C72 C4 113.9(3) . . ?
F5 C72 C4 111.3(3) . . ?
F4 C72 C4 111.1(3) . . ?
F7 C73 F9 106.8(5) . . ?
F7 C73 F8 107.6(5) . . ?
F9 C73 F8 106.4(5) . . ?
F7 C73 C10A 110.8(15) . . ?
F9 C73 C10A 121.0(14) . . ?
F8 C73 C10A 103.4(14) . . ?
F7 C73 C10 113.6(6) . . ?
F9 C73 C10 109.7(6) . . ?
F8 C73 C10 112.4(6) . . ?
C10A C73 C10 12.1(14) . . ?
F7A C73A F8A 107.8(19) . . ?
F7A C73A F9A 106.6(19) . . ?
F8A C73A F9A 103.4(19) . . ?
F7A C73A C28A 131(3) . . ?
F8A C73A C28A 98(3) . . ?
F9A C73A C28A 107(3) . . ?
F7A C73A C28 114.7(19) . . ?
F8A C73A C28 109.8(16) . . ?
F9A C73A C28 113.7(17) . . ?
C28A C73A C28 17.0(16) . . ?
F10 C74 F12 107.1(4) . . ?
F10 C74 F11 105.7(4) . . ?
F12 C74 F11 107.5(3) . . ?
F10 C74 C19 112.7(3) . . ?
F12 C74 C19 112.2(3) . . ?
F11 C74 C19 111.3(3) . . ?
F15 C75 F13 107.7(5) . . ?
F15 C75 F14 107.0(5) . . ?
F13 C75 F14 106.9(5) . . ?
F15 C75 C25A 106.5(19) . . ?
F13 C75 C25A 111.9(19) . . ?
F14 C75 C25A 117(2) . . ?
F15 C75 C25 112.5(7) . . ?
F13 C75 C25 113.9(7) . . ?
F14 C75 C25 108.5(7) . . ?
C25A C75 C25 8(3) . . ?
F13A C75A F15A 106.3(18) . . ?
F13A C75A F14A 106.8(17) . . ?
F15A C75A F14A 106.6(18) . . ?
F13A C75A C46A 114(3) . . ?
F15A C75A C46A 113(3) . . ?
F14A C75A C46A 109(2) . . ?
F13A C75A C46 103.5(16) . . ?
F15A C75A C46 113.1(16) . . ?
F14A C75A C46 119.6(16) . . ?
C46A C75A C46 12(2) . . ?
F17 C76 F16 106.9(4) . . ?
F17 C76 F18 107.4(3) . . ?
F16 C76 F18 107.2(4) . . ?
F17 C76 C41 111.5(4) . . ?
F16 C76 C41 113.3(3) . . ?
F18 C76 C41 110.3(4) . . ?
F19A C77 F21A 118(3) . . ?
F19A C77 F20 49.6(11) . . ?
F21A C77 F20 120(3) . . ?
F19A C77 F21 130.0(13) . . ?
F21A C77 F21 23(2) . . ?
F20 C77 F21 111.0(5) . . ?
F19A C77 F19 56.5(12) . . ?
F21A C77 F19 81(2) . . ?
F20 C77 F19 104.5(6) . . ?
F21 C77 F19 103.3(5) . . ?
F19A C77 C49 115.4(13) . . ?
F21A C77 C49 121(3) . . ?
F20 C77 C49 113.0(5) . . ?
F21 C77 C49 114.5(5) . . ?
F19 C77 C49 109.6(4) . . ?
F19A C77 F20A 97.4(15) . . ?
F21A C77 F20A 99(2) . . ?
F20 C77 F20A 47.9(8) . . ?
F21 C77 F20A 78.5(9) . . ?
F19 C77 F20A 148.0(8) . . ?
C49 C77 F20A 98.0(8) . . ?
F24A C78 F22 130.1(14) . . ?
F24A C78 F23 81.3(14) . . ?
F22 C78 F23 100.0(8) . . ?
F24A C78 F24 28.4(15) . . ?
F22 C78 F24 112.4(9) . . ?
F23 C78 F24 107.1(7) . . ?
F24A C78 F22A 118.4(16) . . ?
F22 C78 F22A 18.9(9) . . ?
F23 C78 F22A 115.0(9) . . ?
F24 C78 F22A 96.0(7) . . ?
F24A C78 C60 114.9(12) . . ?
F22 C78 C60 110.0(8) . . ?
F23 C78 C60 113.6(6) . . ?
F24 C78 C60 113.1(5) . . ?
F22A C78 C60 110.8(8) . . ?
F24A C78 F23A 100.0(16) . . ?
F22 C78 F23A 94.3(12) . . ?
F23 C78 F23A 20.5(9) . . ?
F24 C78 F23A 127.0(9) . . ?
F22A C78 F23A 112.4(11) . . ?
C60 C78 F23A 97.8(9) . . ?
F27 C79 F26 109.1(4) . . ?
F27 C79 F25 105.9(4) . . ?
F26 C79 F25 105.1(3) . . ?
F27 C79 C66 111.4(3) . . ?
F26 C79 C66 113.4(4) . . ?
F25 C79 C66 111.4(4) . . ?
F29 C80 F30 108.0(5) . . ?
F29 C80 F28 108.0(4) . . ?
F30 C80 F28 108.6(4) . . ?
F29 C80 C69 111.9(4) . . ?
F30 C80 C69 111.7(4) . . ?
F28 C80 C69 108.6(4) . . ?
O3 K1 O4 61.11(11) . . ?
O3 K1 O5 95.07(10) . . ?
O4 K1 O5 120.77(11) . . ?
O3 K1 O2 126.26(11) . . ?
O4 K1 O2 99.50(11) . . ?
O5 K1 O2 133.54(11) . . ?
O3 K1 O1 99.88(11) . . ?
O4 K1 O1 138.28(10) . . ?
O5 K1 O1 96.19(10) . . ?
O2 K1 O1 60.18(11) . . ?
O3 K1 O6 132.81(11) . . ?
O4 K1 O6 95.60(11) . . ?
O5 K1 O6 60.40(10) . . ?
O2 K1 O6 96.07(11) . . ?
O1 K1 O6 120.94(11) . . ?
O3 K1 N1 59.74(11) . . ?
O4 K1 N1 120.51(12) . . ?
O5 K1 N1 60.10(10) . . ?
O2 K1 N1 119.70(12) . . ?
O1 K1 N1 59.93(11) . . ?
O6 K1 N1 120.03(11) . . ?
O3 K1 N2 121.29(12) . . ?
O4 K1 N2 60.49(12) . . ?
O5 K1 N2 119.27(11) . . ?
O2 K1 N2 60.00(11) . . ?
O1 K1 N2 119.62(12) . . ?
O6 K1 N2 59.24(11) . . ?
N1 K1 N2 178.96(13) . . ?
C81 N1 C93 109.8(4) . . ?
C81 N1 C87 110.6(4) . . ?
C93 N1 C87 109.4(4) . . ?
C81 N1 K1 108.9(3) . . ?
C93 N1 K1 109.0(3) . . ?
C87 N1 K1 109.1(3) . . ?
C98 N2 C92 110.0(5) . . ?
C98 N2 C86 110.5(5) . . ?
C92 N2 C86 111.2(5) . . ?
C98 N2 K1 109.8(3) . . ?
C92 N2 K1 107.7(3) . . ?
C86 N2 K1 107.6(3) . . ?
C83 O1 C82 111.0(4) . . ?
C83 O1 K1 114.4(3) . . ?
C82 O1 K1 115.2(3) . . ?
C85 O2 C84 111.1(5) . . ?
C85 O2 K1 117.8(3) . . ?
C84 O2 K1 113.5(3) . . ?
C88 O3 C89 113.3(5) . . ?
C88 O3 K1 119.7(3) . . ?
C89 O3 K1 113.4(3) . . ?
C90 O4 C91 110.4(4) . . ?
C90 O4 K1 113.3(3) . . ?
C91 O4 K1 115.5(3) . . ?
C95 O5 C94 111.1(4) . . ?
C95 O5 K1 114.0(3) . . ?
C94 O5 K1 116.3(3) . . ?
C97 O6 C96 111.8(4) . . ?
C97 O6 K1 116.2(3) . . ?
C96 O6 K1 112.6(3) . . ?
N1 C81 C82 113.5(4) . . ?
O1 C82 C81 109.1(4) . . ?
O1 C83 C84 108.9(5) . . ?
O2 C84 C83 110.3(5) . . ?
O2 C85 C86 109.4(5) . . ?
N2 C86 C85 114.1(5) . . ?
N1 C87 C88 113.8(4) . . ?
O3 C88 C87 110.0(4) . . ?
O3 C89 C90 109.3(5) . . ?
O4 C90 C89 109.1(5) . . ?
O4 C91 C92 108.1(4) . . ?
N2 C92 C91 114.6(5) . . ?
N1 C93 C94 113.3(4) . . ?
O5 C94 C93 109.8(4) . . ?
O5 C95 C96 109.0(4) . . ?
O6 C96 C95 109.3(4) . . ?
O6 C97 C98 108.5(5) . . ?
N2 C98 C97 112.3(5) . . ?
C03 C02 C01 113(3) . . ?
C02 C03 C04 129(4) . . ?
C05 C04 C03 114.8(18) . . ?
C04 C05 C06 114.0(9) . . ?
C08 C07 C012 120.0 . . ?
C08 C07 Cl1 126.8(17) . . ?
C012 C07 Cl1 113.0(17) . . ?
C09 C08 C07 120.0 . . ?
C09 C08 Cl2 117.9(18) . . ?
C07 C08 Cl2 122.0(18) . . ?
C08 C09 C010 120.0 . . ?
C011 C010 C09 120.0 . . ?
C010 C011 C012 120.0 . . ?
C011 C012 C07 120.0 . . ?

_refine_diff_density_max         1.015
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.072



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C1402Cryptand221Na
_database_code_depnum_ccdc_archive 'CCDC 1879467'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-21

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'salt of negatively charged C70 dimer with cryptand[2.2.1] sodium, o-dichlorobenzene solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C140, 2(C16 H32 N2 O5 Na), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C190 H76 Cl6 N4 Na2 O10'
_chemical_formula_weight         2833.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9600(3)
_cell_length_b                   17.0183(3)
_cell_length_c                   21.5230(4)
_cell_angle_alpha                81.101(2)
_cell_angle_beta                 74.353(2)
_cell_angle_gamma                83.299(2)
_cell_volume                     5891.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    29998
_cell_measurement_theta_min      2.1780
_cell_measurement_theta_max      28.2470

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.98881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            92535
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28597
_reflns_number_gt                20950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX publication routines (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+6.1648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28597
_refine_ls_number_parameters     1958
_refine_ls_number_restraints     1023
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C101 C 0.46272(13) 0.47252(13) 0.00975(11) 0.0172(4) Uani 1 1 d . U . . .
C102 C 0.48217(13) 0.39825(14) -0.02656(12) 0.0203(4) Uani 1 1 d . U . . .
C103 C 0.49926(13) 0.32882(14) 0.01535(12) 0.0219(4) Uani 1 1 d . U . . .
C104 C 0.47918(13) 0.34840(14) 0.08089(12) 0.0199(4) Uani 1 1 d . U . . .
C105 C 0.44889(14) 0.43073(14) 0.08015(12) 0.0216(4) Uani 1 1 d . U . . .
C106 C 0.38326(14) 0.51621(13) -0.00037(12) 0.0208(4) Uani 1 1 d . U . . .
C107 C 0.44722(14) 0.38956(14) -0.07663(11) 0.0212(4) Uani 1 1 d . U . . .
C108 C 0.48638(14) 0.25231(14) 0.00407(13) 0.0233(4) Uani 1 1 d . U . . .
C109 C 0.44719(15) 0.29083(15) 0.13335(12) 0.0253(5) Uani 1 1 d . U . . .
C110 C 0.38344(15) 0.45237(15) 0.12969(12) 0.0231(4) Uani 1 1 d . U . . .
C111 C 0.31658(15) 0.50785(14) 0.11644(12) 0.0226(4) Uani 1 1 d . U . . .
C112 C 0.31630(15) 0.53552(13) 0.05229(12) 0.0216(4) Uani 1 1 d . U . . .
C113 C 0.34925(14) 0.50460(14) -0.05071(12) 0.0217(4) Uani 1 1 d . U . . .
C114 C 0.38135(15) 0.44546(14) -0.09089(11) 0.0214(4) Uani 1 1 d . U . . .
C115 C 0.43140(15) 0.31172(15) -0.08690(11) 0.0233(4) Uani 1 1 d . U . . .
C116 C 0.45117(14) 0.24438(14) -0.04720(12) 0.0237(4) Uani 1 1 d . U . . .
C117 C 0.45199(14) 0.19504(14) 0.05894(13) 0.0249(4) Uani 1 1 d . U . . .
C118 C 0.43234(15) 0.21350(14) 0.12168(13) 0.0248(4) Uani 1 1 d . U . . .
C119 C 0.37964(15) 0.31387(15) 0.18533(11) 0.0243(4) Uani 1 1 d . U . . .
C120 C 0.34906(16) 0.39280(15) 0.18303(11) 0.0235(4) Uani 1 1 d . U . . .
C121 C 0.26201(16) 0.41234(15) 0.20281(11) 0.0253(5) Uani 1 1 d . U . . .
C122 C 0.24225(16) 0.48259(14) 0.16124(12) 0.0242(4) Uani 1 1 d . U . . .
C123 C 0.24060(15) 0.54203(13) 0.03312(13) 0.0236(4) Uani 1 1 d . U . . .
C124 C 0.26056(15) 0.52245(13) -0.03196(12) 0.0226(4) Uani 1 1 d . U . . .
C125 C 0.32502(16) 0.40119(15) -0.10934(11) 0.0244(4) Uani 1 1 d . U . . .
C126 C 0.35711(15) 0.31830(15) -0.10781(11) 0.0237(4) Uani 1 1 d . U . . .
C127 C 0.39543(15) 0.18131(14) -0.02592(12) 0.0247(4) Uani 1 1 d . U . . .
C128 C 0.39611(15) 0.15033(14) 0.03959(13) 0.0254(5) Uani 1 1 d . U . . .
C129 C 0.35746(15) 0.18832(15) 0.16665(12) 0.0256(5) Uani 1 1 d . U . . .
C130 C 0.32449(16) 0.25144(16) 0.20646(12) 0.0263(5) Uani 1 1 d . U . . .
C131 C 0.23946(16) 0.26821(16) 0.22995(11) 0.0268(5) Uani 1 1 d . U . . .
C132 C 0.20643(16) 0.35238(15) 0.22814(11) 0.0253(5) Uani 1 1 d . U . . .
C133 C 0.16512(15) 0.49352(14) 0.14495(12) 0.0247(4) Uani 1 1 d . U . . .
C134 C 0.16495(15) 0.52434(14) 0.07741(13) 0.0251(5) Uani 1 1 d . U . . .
C135 C 0.20523(15) 0.48495(14) -0.05365(12) 0.0246(4) Uani 1 1 d . U . . .
C136 C 0.23904(16) 0.42053(15) -0.09472(11) 0.0259(5) Uani 1 1 d . U . . .
C137 C 0.30436(16) 0.25506(15) -0.09182(11) 0.0246(5) Uani 1 1 d . U . . .
C138 C 0.32449(15) 0.18413(15) -0.04904(12) 0.0246(5) Uani 1 1 d . U . . .
C139 C 0.32469(16) 0.12111(14) 0.08412(13) 0.0260(5) Uani 1 1 d . U . . .
C140 C 0.30397(15) 0.14131(14) 0.15131(13) 0.0257(5) Uani 1 1 d . U . . .
C141 C 0.22077(16) 0.14720(15) 0.18543(12) 0.0263(5) Uani 1 1 d . U . . .
C142 C 0.18788(16) 0.21058(15) 0.22489(11) 0.0266(5) Uani 1 1 d . U . . .
C143 C 0.12538(16) 0.37122(15) 0.22222(11) 0.0261(5) Uani 1 1 d . U . . .
C144 C 0.10505(15) 0.44106(15) 0.18050(12) 0.0260(5) Uani 1 1 d . U . . .
C145 C 0.10420(15) 0.50130(14) 0.05136(13) 0.0266(5) Uani 1 1 d . U . . .
C146 C 0.12467(15) 0.48173(15) -0.01393(13) 0.0267(5) Uani 1 1 d . U . . .
C147 C 0.18897(16) 0.35933(16) -0.09165(12) 0.0269(5) Uani 1 1 d . U . . .
C148 C 0.22059(16) 0.27633(16) -0.09050(12) 0.0274(5) Uani 1 1 d . U . . .
C149 C 0.25937(16) 0.14028(14) -0.00820(13) 0.0260(5) Uani 1 1 d . U . . .
C150 C 0.26023(16) 0.10877(13) 0.05788(13) 0.0252(5) Uani 1 1 d . U . . .
C151 C 0.17485(16) 0.11046(14) 0.09603(13) 0.0258(5) Uani 1 1 d . U . . .
C152 C 0.15669(15) 0.12910(14) 0.15830(12) 0.0233(4) Uani 1 1 d . U . . .
C153 C 0.10399(16) 0.23082(16) 0.22269(12) 0.0280(5) Uani 1 1 d . U . . .
C154 C 0.07350(16) 0.30976(16) 0.22096(12) 0.0282(5) Uani 1 1 d . U . . .
C155 C 0.04081(15) 0.42287(16) 0.15351(13) 0.0283(5) Uani 1 1 d . U . . .
C156 C 0.04013(15) 0.45245(15) 0.09031(14) 0.0288(5) Uani 1 1 d . U . . .
C157 C 0.07303(14) 0.42021(15) -0.01491(13) 0.0255(4) Uani 1 1 d . U . . .
C158 C 0.10409(16) 0.35964(16) -0.05280(13) 0.0282(5) Uani 1 1 d . U . . .
C159 C 0.15732(16) 0.22723(16) -0.05135(13) 0.0283(5) Uani 1 1 d . U . . .
C160 C 0.17616(16) 0.16051(15) -0.01137(13) 0.0279(5) Uani 1 1 d . U . . .
C161 C 0.12285(16) 0.14162(15) 0.05370(13) 0.0277(5) Uani 1 1 d . U . . .
C162 C 0.08387(15) 0.18072(14) 0.18249(12) 0.0257(5) Uani 1 1 d . U . . .
C163 C 0.02035(15) 0.34176(16) 0.17898(13) 0.0288(5) Uani 1 1 d . U . . .
C164 C 0.02015(14) 0.40308(16) 0.04954(14) 0.0281(5) Uani 1 1 d . U . . .
C165 C 0.08377(16) 0.27914(16) -0.02819(13) 0.0294(5) Uani 1 1 d . U . . .
C166 C 0.03308(15) 0.26176(16) 0.03322(14) 0.0286(5) Uani 1 1 d . U . . .
C167 C 0.05297(15) 0.19023(15) 0.07599(13) 0.0277(5) Uani 1 1 d . U . . .
C168 C 0.03221(14) 0.21082(15) 0.14111(13) 0.0270(5) Uani 1 1 d . U . . .
C169 C 0.00010(14) 0.29357(16) 0.13975(13) 0.0278(5) Uani 1 1 d . U . . .
C170 C 0.00010(14) 0.32395(17) 0.07367(14) 0.0288(5) Uani 1 1 d . U . . .
C201 C 0.47869(14) 0.96100(13) 0.51842(11) 0.0175(4) Uani 1 1 d . U . . .
C202 C 0.39850(14) 0.98053(13) 0.56937(11) 0.0181(4) Uani 1 1 d . U . . .
C203 C 0.32905(14) 0.97311(13) 0.54579(11) 0.0192(4) Uani 1 1 d . U . . .
C204 C 0.35734(14) 0.93597(13) 0.48679(11) 0.0193(4) Uani 1 1 d . U . . .
C205 C 0.44450(14) 0.92023(13) 0.47336(11) 0.0183(4) Uani 1 1 d . U . . .
C206 C 0.53394(13) 0.90081(13) 0.55043(11) 0.0189(4) Uani 1 1 d . U . . .
C207 C 0.39115(15) 0.96618(13) 0.63546(11) 0.0201(4) Uani 1 1 d . U . . .
C208 C 0.25238(14) 0.95713(14) 0.58842(12) 0.0215(4) Uani 1 1 d . U . . .
C209 C 0.30786(15) 0.88400(14) 0.47276(11) 0.0216(4) Uani 1 1 d . U . . .
C210 C 0.47965(14) 0.84967(14) 0.45016(11) 0.0203(4) Uani 1 1 d . U . . .
C211 C 0.54476(14) 0.80221(14) 0.47515(11) 0.0219(4) Uani 1 1 d . U . . .
C212 C 0.56720(13) 0.82813(14) 0.52591(12) 0.0204(4) Uani 1 1 d . U . . .
C213 C 0.52245(14) 0.88627(14) 0.61851(12) 0.0205(4) Uani 1 1 d . U . . .
C214 C 0.45491(15) 0.91950(14) 0.66193(12) 0.0217(4) Uani 1 1 d . U . . .
C215 C 0.31311(15) 0.94686(13) 0.67998(11) 0.0216(4) Uani 1 1 d . U . . .
C216 C 0.24543(14) 0.94294(13) 0.65683(12) 0.0224(4) Uani 1 1 d . U . . .
C217 C 0.20347(14) 0.90146(14) 0.57429(12) 0.0224(4) Uani 1 1 d . U . . .
C218 C 0.23047(14) 0.86602(15) 0.51816(12) 0.0230(4) Uani 1 1 d . U . . .
C219 C 0.34502(16) 0.81179(14) 0.44822(11) 0.0227(4) Uani 1 1 d . U . . .
C220 C 0.42930(16) 0.79442(14) 0.43753(11) 0.0223(4) Uani 1 1 d . U . . .
C221 C 0.46226(15) 0.71433(14) 0.45407(11) 0.0232(4) Uani 1 1 d . U . . .
C222 C 0.53264(15) 0.71978(14) 0.47802(12) 0.0240(4) Uani 1 1 d . U . . .
C223 C 0.58268(13) 0.76897(14) 0.57923(12) 0.0225(4) Uani 1 1 d . U . . .
C224 C 0.55510(14) 0.80516(14) 0.63657(12) 0.0224(4) Uani 1 1 d . U . . .
C225 C 0.41596(16) 0.87282(14) 0.72135(11) 0.0233(4) Uani 1 1 d . U . . .
C226 C 0.32865(16) 0.88998(14) 0.73303(11) 0.0234(4) Uani 1 1 d . U . . .
C227 C 0.19067(14) 0.88029(14) 0.68568(12) 0.0230(4) Uani 1 1 d . U . . .
C228 C 0.16446(14) 0.85454(14) 0.63481(12) 0.0235(4) Uani 1 1 d . U . . .
C229 C 0.21943(15) 0.78256(15) 0.52005(12) 0.0242(4) Uani 1 1 d . U . . .
C230 C 0.29073(16) 0.74897(15) 0.47707(11) 0.0244(4) Uani 1 1 d . U . . .
C231 C 0.32143(16) 0.66881(15) 0.49018(11) 0.0240(4) Uani 1 1 d . U . . .
C232 C 0.41067(16) 0.65092(15) 0.47792(11) 0.0245(4) Uani 1 1 d . U . . .
C233 C 0.55227(14) 0.65997(14) 0.52722(12) 0.0236(4) Uani 1 1 d . U . . .
C234 C 0.57852(13) 0.68613(14) 0.57947(13) 0.0236(4) Uani 1 1 d . U . . .
C235 C 0.52176(15) 0.76063(15) 0.69771(12) 0.0235(4) Uani 1 1 d . U . . .
C236 C 0.44905(16) 0.79516(15) 0.74212(11) 0.0241(4) Uani 1 1 d . U . . .
C237 C 0.27262(16) 0.83142(15) 0.76524(11) 0.0240(4) Uani 1 1 d . U . . .
C238 C 0.20117(15) 0.82644(15) 0.74030(12) 0.0238(4) Uani 1 1 d . U . . .
C239 C 0.14845(13) 0.77415(15) 0.63709(12) 0.0232(4) Uani 1 1 d . U . . .
C240 C 0.17698(14) 0.73675(15) 0.57744(12) 0.0240(4) Uani 1 1 d . U . . .
C241 C 0.19781(15) 0.65318(15) 0.58270(12) 0.0234(4) Uani 1 1 d . U . . .
C242 C 0.26912(16) 0.61995(14) 0.53946(12) 0.0246(4) Uani 1 1 d . U . . .
C243 C 0.44033(16) 0.58480(14) 0.51630(12) 0.0257(5) Uani 1 1 d . U . . .
C244 C 0.51034(15) 0.59005(14) 0.54076(12) 0.0248(5) Uani 1 1 d . U . . .
C245 C 0.56153(14) 0.63955(14) 0.64176(13) 0.0252(5) Uani 1 1 d . U . . .
C246 C 0.53329(15) 0.67629(15) 0.69992(12) 0.0251(4) Uani 1 1 d . U . . .
C247 C 0.39341(16) 0.74320(15) 0.78429(11) 0.0250(5) Uani 1 1 d . U . . .
C248 C 0.30602(16) 0.76088(15) 0.79607(11) 0.0254(5) Uani 1 1 d . U . . .
C249 C 0.16858(14) 0.75121(15) 0.74833(12) 0.0231(4) Uani 1 1 d . U . . .
C250 C 0.14252(13) 0.72564(15) 0.69753(12) 0.0233(4) Uani 1 1 d . U . . .
C251 C 0.15887(14) 0.63964(15) 0.70157(12) 0.0235(4) Uani 1 1 d . U . . .
C252 C 0.18575(14) 0.60434(14) 0.64522(12) 0.0235(4) Uani 1 1 d . U . . .
C253 C 0.30161(16) 0.54966(14) 0.57498(12) 0.0245(4) Uani 1 1 d . U . . .
C254 C 0.38524(16) 0.53329(14) 0.56357(12) 0.0253(5) Uani 1 1 d . U . . .
C255 C 0.49876(15) 0.54078(14) 0.60334(13) 0.0253(5) Uani 1 1 d . U . . .
C256 C 0.52361(14) 0.56463(14) 0.65279(13) 0.0259(5) Uani 1 1 d . U . . .
C257 C 0.47842(15) 0.62428(15) 0.74752(12) 0.0263(5) Uani 1 1 d . U . . .
C258 C 0.40960(16) 0.65731(15) 0.78877(11) 0.0263(5) Uani 1 1 d . U . . .
C259 C 0.26823(16) 0.68667(15) 0.80737(11) 0.0240(4) Uani 1 1 d . U . . .
C260 C 0.20049(15) 0.68158(15) 0.78453(11) 0.0238(4) Uani 1 1 d . U . . .
C261 C 0.19406(14) 0.61207(15) 0.75591(12) 0.0234(4) Uani 1 1 d . U . . .
C262 C 0.24961(15) 0.53951(14) 0.64037(12) 0.0233(4) Uani 1 1 d . U . . .
C263 C 0.42165(15) 0.50490(13) 0.61729(13) 0.0250(5) Uani 1 1 d . U . . .
C264 C 0.47286(15) 0.55489(14) 0.71881(13) 0.0260(5) Uani 1 1 d . U . . .
C265 C 0.33218(16) 0.62197(15) 0.80351(11) 0.0250(5) Uani 1 1 d . U . . .
C266 C 0.32633(15) 0.55497(14) 0.77599(12) 0.0242(4) Uani 1 1 d . U . . .
C267 C 0.25581(15) 0.54961(14) 0.75155(12) 0.0231(4) Uani 1 1 d . U . . .
C268 C 0.28390(15) 0.51294(14) 0.69291(12) 0.0226(4) Uani 1 1 d . U . . .
C269 C 0.37221(15) 0.49504(13) 0.68063(12) 0.0233(4) Uani 1 1 d . U . . .
C270 C 0.39823(15) 0.52057(14) 0.73263(12) 0.0250(5) Uani 1 1 d . U . . .
Na1 Na 0.34133(5) 0.82957(5) 0.23353(4) 0.01772(18) Uani 1 1 d . U . . .
N31 N 0.46618(12) 0.91338(12) 0.20914(10) 0.0221(4) Uani 1 1 d . U . . .
N32 N 0.30565(14) 0.68334(12) 0.26771(10) 0.0241(4) Uani 1 1 d . U . . .
O31 O 0.34335(10) 0.93233(9) 0.13671(8) 0.0195(3) Uani 1 1 d . U . . .
O32 O 0.28901(10) 0.78104(9) 0.15445(7) 0.0193(3) Uani 1 1 d . U . . .
O33 O 0.31804(10) 0.92983(10) 0.30672(8) 0.0227(3) Uani 1 1 d . U . . .
O34 O 0.21232(12) 0.82263(11) 0.31172(9) 0.0351(4) Uani 1 1 d . U . . .
O35 O 0.46068(11) 0.74388(10) 0.24209(9) 0.0273(4) Uani 1 1 d . U . . .
C301 C 0.46939(15) 0.96744(15) 0.14801(12) 0.0248(5) Uani 1 1 d . U . . .
H30A H 0.5274 0.9751 0.1249 0.030 Uiso 1 1 calc R U . . .
H30B H 0.4417 1.0201 0.1583 0.030 Uiso 1 1 calc R U . . .
C302 C 0.42860(14) 0.93509(14) 0.10426(11) 0.0213(5) Uani 1 1 d . U . . .
H30C H 0.4357 0.9701 0.0622 0.026 Uiso 1 1 calc R U . . .
H30D H 0.4534 0.8810 0.0957 0.026 Uiso 1 1 calc R U . . .
C303 C 0.29586(15) 0.91078(14) 0.09712(12) 0.0213(5) Uani 1 1 d . U . . .
H30E H 0.3115 0.9417 0.0533 0.026 Uiso 1 1 calc R U . . .
H30F H 0.2370 0.9252 0.1164 0.026 Uiso 1 1 calc R U . . .
C304 C 0.30769(14) 0.82293(14) 0.09044(11) 0.0189(4) Uani 1 1 d . U . . .
H30G H 0.2707 0.8096 0.0657 0.023 Uiso 1 1 calc R U . . .
H30H H 0.3651 0.8084 0.0671 0.023 Uiso 1 1 calc R U . . .
C305 C 0.29452(16) 0.69667(14) 0.15509(11) 0.0229(5) Uani 1 1 d . U . . .
H30I H 0.3524 0.6763 0.1389 0.027 Uiso 1 1 calc R U . . .
H30J H 0.2623 0.6827 0.1268 0.027 Uiso 1 1 calc R U . . .
C306 C 0.26054(17) 0.66057(15) 0.22473(12) 0.0259(5) Uani 1 1 d . U . . .
H30K H 0.2018 0.6790 0.2395 0.031 Uiso 1 1 calc R U . . .
H30L H 0.2647 0.6017 0.2272 0.031 Uiso 1 1 calc R U . . .
C307 C 0.45677(16) 0.95827(17) 0.26389(13) 0.0290(5) Uani 1 1 d . U . . .
H30M H 0.4948 1.0013 0.2506 0.035 Uiso 1 1 calc R U . . .
H30N H 0.4718 0.9223 0.3004 0.035 Uiso 1 1 calc R U . . .
C308 C 0.37003(16) 0.99419(15) 0.28652(13) 0.0285(5) Uani 1 1 d . U . . .
H30O H 0.3652 1.0246 0.3232 0.034 Uiso 1 1 calc R U . . .
H30P H 0.3543 1.0309 0.2507 0.034 Uiso 1 1 calc R U . . .
C309 C 0.23356(16) 0.95525(15) 0.31667(14) 0.0291(5) Uani 1 1 d . U . . .
H30Q H 0.2204 0.9739 0.2745 0.035 Uiso 1 1 calc R U . . .
H30R H 0.2192 0.9996 0.3435 0.035 Uiso 1 1 calc R U . . .
C310 C 0.18645(15) 0.88450(16) 0.35106(12) 0.0255(5) Uani 1 1 d . U . . .
H31A H 0.1977 0.8675 0.3942 0.031 Uiso 1 1 calc R U . . .
H31B H 0.1267 0.8985 0.3575 0.031 Uiso 1 1 calc R U . . .
C311 C 0.1850(2) 0.74626(18) 0.34241(15) 0.0435(7) Uani 1 1 d . U . . .
H31C H 0.1435 0.7316 0.3225 0.052 Uiso 1 1 calc R U . . .
H31D H 0.1591 0.7488 0.3892 0.052 Uiso 1 1 calc R U . . .
C312 C 0.2563(2) 0.68402(17) 0.33486(13) 0.0381(6) Uani 1 1 d . U . . .
H31E H 0.2920 0.6934 0.3621 0.046 Uiso 1 1 calc R U . . .
H31F H 0.2351 0.6309 0.3513 0.046 Uiso 1 1 calc R U . . .
C313 C 0.53866(15) 0.85584(17) 0.20164(13) 0.0277(5) Uani 1 1 d . U . . .
H31G H 0.5858 0.8821 0.2058 0.033 Uiso 1 1 calc R U . . .
H31H H 0.5527 0.8398 0.1574 0.033 Uiso 1 1 calc R U . . .
C314 C 0.52596(15) 0.78205(16) 0.25110(13) 0.0280(5) Uani 1 1 d . U . . .
H31I H 0.5767 0.7457 0.2448 0.034 Uiso 1 1 calc R U . . .
H31J H 0.5121 0.7969 0.2957 0.034 Uiso 1 1 calc R U . . .
C315 C 0.4463(2) 0.67051(16) 0.28371(15) 0.0374(6) Uani 1 1 d . U . . .
H31K H 0.4268 0.6805 0.3297 0.045 Uiso 1 1 calc R U . . .
H31L H 0.4977 0.6352 0.2787 0.045 Uiso 1 1 calc R U . . .
C316 C 0.38211(19) 0.63176(16) 0.26486(15) 0.0364(6) Uani 1 1 d . U . . .
H31M H 0.4046 0.6179 0.2201 0.044 Uiso 1 1 calc R U . . .
H31N H 0.3696 0.5816 0.2944 0.044 Uiso 1 1 calc R U . . .
Na2 Na 0.91607(5) 0.79800(5) 0.27788(4) 0.01774(18) Uani 1 1 d . U . . .
N43 N 0.98306(12) 0.92695(11) 0.20921(9) 0.0202(4) Uani 1 1 d . U . . .
N44 N 0.76906(12) 0.74461(12) 0.31876(10) 0.0224(4) Uani 1 1 d . U . . .
O41 O 0.97684(10) 0.87355(10) 0.34167(8) 0.0212(3) Uani 1 1 d . U . . .
O42 O 0.88691(10) 0.73978(10) 0.39261(8) 0.0239(3) Uani 1 1 d . U . . .
O43 O 1.04507(10) 0.75857(10) 0.19924(8) 0.0220(3) Uani 1 1 d . U . . .
O44 O 0.90145(10) 0.68916(9) 0.21911(8) 0.0221(3) Uani 1 1 d . U . . .
O45 O 0.81463(10) 0.89588(10) 0.24754(8) 0.0220(3) Uani 1 1 d . U . . .
C401 C 1.04031(15) 0.89883(15) 0.15122(12) 0.0252(5) Uani 1 1 d . U . . .
H40A H 1.0764 0.9416 0.1281 0.030 Uiso 1 1 calc R U . . .
H40B H 1.0087 0.8874 0.1215 0.030 Uiso 1 1 calc R U . . .
C402 C 1.09299(15) 0.82426(15) 0.16786(13) 0.0261(5) Uani 1 1 d . U . . .
H40C H 1.1320 0.8091 0.1274 0.031 Uiso 1 1 calc R U . . .
H40D H 1.1254 0.8360 0.1968 0.031 Uiso 1 1 calc R U . . .
C403 C 1.03514(15) 0.70888(15) 0.15454(12) 0.0253(5) Uani 1 1 d . U . . .
H40E H 1.0889 0.6827 0.1335 0.030 Uiso 1 1 calc R U . . .
H40F H 1.0121 0.7413 0.1202 0.030 Uiso 1 1 calc R U . . .
C404 C 0.97792(15) 0.64738(14) 0.19187(12) 0.0233(5) Uani 1 1 d . U . . .
H40G H 0.9706 0.6108 0.1626 0.028 Uiso 1 1 calc R U . . .
H40H H 1.0002 0.6156 0.2268 0.028 Uiso 1 1 calc R U . . .
C405 C 0.83980(15) 0.63711(14) 0.25406(13) 0.0254(5) Uani 1 1 d . U . . .
H40I H 0.8557 0.6062 0.2923 0.031 Uiso 1 1 calc R U . . .
H40J H 0.8325 0.5993 0.2258 0.031 Uiso 1 1 calc R U . . .
C406 C 0.76123(15) 0.68844(15) 0.27560(13) 0.0256(5) Uani 1 1 d . U . . .
H40K H 0.7461 0.7188 0.2368 0.031 Uiso 1 1 calc R U . . .
H40L H 0.7165 0.6538 0.2987 0.031 Uiso 1 1 calc R U . . .
C407 C 1.02527(15) 0.96341(15) 0.24755(12) 0.0242(5) Uani 1 1 d . U . . .
H40M H 1.0308 1.0204 0.2301 0.029 Uiso 1 1 calc R U . . .
H40N H 1.0811 0.9366 0.2436 0.029 Uiso 1 1 calc R U . . .
C408 C 0.97863(15) 0.95658(14) 0.31826(12) 0.0234(5) Uani 1 1 d . U . . .
H40O H 1.0064 0.9834 0.3432 0.028 Uiso 1 1 calc R U . . .
H40P H 0.9221 0.9818 0.3229 0.028 Uiso 1 1 calc R U . . .
C409 C 0.94055(16) 0.85857(16) 0.40990(11) 0.0261(5) Uani 1 1 d . U . . .
H40Q H 0.8848 0.8860 0.4210 0.031 Uiso 1 1 calc R U . . .
H40R H 0.9743 0.8783 0.4344 0.031 Uiso 1 1 calc R U . . .
C410 C 0.93645(16) 0.77002(16) 0.42668(12) 0.0265(5) Uani 1 1 d . U . . .
H41A H 0.9927 0.7435 0.4155 0.032 Uiso 1 1 calc R U . . .
H41B H 0.9132 0.7571 0.4741 0.032 Uiso 1 1 calc R U . . .
C411 C 0.80126(16) 0.74427(17) 0.42462(12) 0.0298(5) Uani 1 1 d . U . . .
H41C H 0.7794 0.8007 0.4264 0.036 Uiso 1 1 calc R U . . .
H41D H 0.7920 0.7166 0.4696 0.036 Uiso 1 1 calc R U . . .
C412 C 0.75876(16) 0.70448(17) 0.38582(12) 0.0301(5) Uani 1 1 d . U . . .
H41E H 0.7813 0.6482 0.3846 0.036 Uiso 1 1 calc R U . . .
H41F H 0.6994 0.7046 0.4079 0.036 Uiso 1 1 calc R U . . .
C413 C 0.91728(16) 0.98360(14) 0.19169(12) 0.0247(5) Uani 1 1 d . U . . .
H41G H 0.9401 1.0158 0.1495 0.030 Uiso 1 1 calc R U . . .
H41H H 0.8975 1.0205 0.2250 0.030 Uiso 1 1 calc R U . . .
C414 C 0.84575(15) 0.94247(15) 0.18653(12) 0.0250(5) Uani 1 1 d . U . . .
H41I H 0.8024 0.9825 0.1760 0.030 Uiso 1 1 calc R U . . .
H41J H 0.8638 0.9078 0.1516 0.030 Uiso 1 1 calc R U . . .
C415 C 0.73576(14) 0.87081(15) 0.25325(13) 0.0256(5) Uani 1 1 d . U . . .
H41K H 0.7372 0.8426 0.2160 0.031 Uiso 1 1 calc R U . . .
H41L H 0.6953 0.9177 0.2532 0.031 Uiso 1 1 calc R U . . .
C416 C 0.71123(14) 0.81581(15) 0.31607(13) 0.0254(5) Uani 1 1 d . U . . .
H41M H 0.7085 0.8452 0.3530 0.030 Uiso 1 1 calc R U . . .
H41N H 0.6558 0.7989 0.3209 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.97836(5) 0.41513(4) 0.63454(4) 0.03966(17) Uani 1 1 d D U . . .
Cl2 Cl 0.95931(4) 0.40400(4) 0.49399(3) 0.03308(15) Uani 1 1 d D U . . .
C1S C 0.89553(11) 0.46398(13) 0.60857(8) 0.0274(5) Uani 1 1 d D U . . .
C2S C 0.88818(11) 0.46053(13) 0.54632(8) 0.0257(5) Uani 1 1 d D U . . .
C3S C 0.82177(11) 0.50116(14) 0.52602(9) 0.0294(5) Uani 1 1 d D U . . .
H3S H 0.8175 0.5000 0.4831 0.035 Uiso 1 1 calc R U . . .
C4S C 0.76152(12) 0.54352(15) 0.56858(10) 0.0358(6) Uani 1 1 d D U . . .
H4S H 0.7159 0.5710 0.5548 0.043 Uiso 1 1 calc R U . . .
C5S C 0.76800(13) 0.54565(15) 0.63124(10) 0.0360(6) Uani 1 1 d D U . . .
H5S H 0.7263 0.5739 0.6605 0.043 Uiso 1 1 calc R U . . .
C6S C 0.83538(12) 0.50646(14) 0.65113(9) 0.0331(6) Uani 1 1 d D U . . .
H6S H 0.8403 0.5087 0.6937 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl 0.87722(4) 0.03076(4) 0.02555(3) 0.03201(15) Uani 1 1 d D U . . .
Cl4 Cl 0.68583(4) 0.02928(4) 0.08863(3) 0.03496(16) Uani 1 1 d D U . . .
C11S C 0.81611(9) 0.11865(8) 0.03715(10) 0.0199(4) Uani 1 1 d D U . . .
C12S C 0.73179(9) 0.11816(8) 0.06329(10) 0.0210(4) Uani 1 1 d D U . . .
C13S C 0.68331(10) 0.18969(9) 0.06893(11) 0.0249(5) Uani 1 1 d D U . . .
H13S H 0.6256 0.1893 0.0864 0.030 Uiso 1 1 calc R U . . .
C14S C 0.71935(11) 0.26178(10) 0.04902(11) 0.0272(5) Uani 1 1 d D U . . .
H14S H 0.6861 0.3107 0.0519 0.033 Uiso 1 1 calc R U . . .
C15S C 0.80394(11) 0.26216(9) 0.02486(11) 0.0264(5) Uani 1 1 d D U . . .
H15S H 0.8288 0.3114 0.0125 0.032 Uiso 1 1 calc R U . . .
C16S C 0.85229(10) 0.19068(9) 0.01873(11) 0.0245(5) Uani 1 1 d D U . . .
H16S H 0.9101 0.1910 0.0019 0.029 Uiso 1 1 calc R U . . .
Cl5 Cl 0.25887(4) 0.10569(4) 0.43753(4) 0.0259(2) Uani 0.8571(19) 1 d D U P A 1
Cl6 Cl 0.09375(5) 0.02695(4) 0.45470(4) 0.0285(2) Uani 0.8571(19) 1 d D U P A 1
C21S C 0.17478(8) 0.16175(8) 0.41898(10) 0.0181(5) Uani 0.857(19) 1 d DG U P A
1
C22S C 0.10198(9) 0.12705(7) 0.4265(1) 0.0202(5) Uani 0.8571(19) 1 d DG U P A 1
C23S C 0.03400(8) 0.17355(9) 0.4132(1) 0.0251(6) Uani 0.8571(19) 1 d DG U P A 1
H23S H -0.0158 0.1498 0.4184 0.030 Uiso 0.8571(19) 1 calc R U P A 1
C24S C 0.03883(9) 0.25474(9) 0.3924(1) 0.0262(6) Uani 0.8571(19) 1 d DG U P A 1
H24S H -0.0076 0.2865 0.3833 0.031 Uiso 0.8571(19) 1 calc R U P A 1
C25S C 0.11163(11) 0.28944(7) 0.38486(14) 0.0248(6) Uani 0.8571(19) 1 d DG U P
A 1
H25S H 0.1149 0.3449 0.3706 0.030 Uiso 0.8571(19) 1 calc R U P A 1
C26S C 0.17961(9) 0.24295(8) 0.39815(12) 0.0222(6) Uani 0.8571(19) 1 d DG U P A
1
H26S H 0.2294 0.2667 0.3930 0.027 Uiso 0.8571(19) 1 calc R U P A 1
Cl7 Cl 0.1632(6) 0.0307(5) 0.4590(6) 0.115(4) Uani 0.1429(19) 1 d D U P A 2
Cl8 Cl -0.0055(6) 0.1073(7) 0.4331(8) 0.146(5) Uani 0.1429(19) 1 d D U P A 2
C31S C 0.1536(6) 0.1286(5) 0.4238(8) 0.086(9) Uani 0.1429(19) 1 d DG U P A 2
C32S C 0.0780(6) 0.1635(5) 0.4159(8) 0.059(4) Uani 0.1429(19) 1 d DG U P A 2
C33S C 0.0681(7) 0.2450(5) 0.3967(9) 0.050(3) Uani 0.1429(19) 1 d DG U P A 2
H33S H 0.0165 0.2689 0.3913 0.060 Uiso 0.1429(19) 1 calc R U P A 2
C34S C 0.1337(9) 0.2918(5) 0.3855(11) 0.057(4) Uani 0.1429(19) 1 d DG U P A 2
H34S H 0.1269 0.3476 0.3723 0.068 Uiso 0.1429(19) 1 calc R U P A 2
C35S C 0.2093(8) 0.2570(6) 0.3934(10) 0.053(4) Uani 0.1429(19) 1 d DG U P A 2
H35S H 0.2542 0.2889 0.3857 0.063 Uiso 0.1429(19) 1 calc R U P A 2
C36S C 0.2192(6) 0.1754(6) 0.4125(8) 0.067(6) Uani 0.1429(19) 1 d DG U P A 2
H36S H 0.2709 0.1516 0.4179 0.080 Uiso 0.1429(19) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C106 1.513(3) . ?
C101 C105 1.540(3) . ?
C101 C102 1.545(3) . ?
C101 C101 1.587(4) 2_665 ?
C102 C107 1.396(3) . ?
C102 C103 1.423(3) . ?
C103 C108 1.413(3) . ?
C103 C104 1.441(3) . ?
C104 C109 1.407(3) . ?
C104 C105 1.434(3) . ?
C105 C110 1.376(3) . ?
C106 C113 1.406(3) . ?
C106 C112 1.420(3) . ?
C107 C115 1.443(3) . ?
C107 C114 1.447(3) . ?
C108 C116 1.419(4) . ?
C108 C117 1.446(3) . ?
C109 C119 1.434(4) . ?
C109 C118 1.440(4) . ?
C110 C111 1.449(3) . ?
C110 C120 1.450(3) . ?
C111 C112 1.389(3) . ?
C111 C122 1.431(3) . ?
C112 C123 1.439(3) . ?
C113 C114 1.394(3) . ?
C113 C124 1.457(3) . ?
C114 C125 1.450(3) . ?
C115 C116 1.385(4) . ?
C115 C126 1.435(4) . ?
C116 C127 1.451(4) . ?
C117 C118 1.377(4) . ?
C117 C128 1.459(4) . ?
C118 C129 1.438(4) . ?
C119 C120 1.381(4) . ?
C119 C130 1.436(4) . ?
C120 C121 1.436(4) . ?
C121 C132 1.415(4) . ?
C121 C122 1.442(4) . ?
C122 C133 1.428(4) . ?
C123 C134 1.410(3) . ?
C123 C124 1.432(4) . ?
C124 C135 1.405(3) . ?
C125 C136 1.416(4) . ?
C125 C126 1.450(4) . ?
C126 C137 1.422(4) . ?
C127 C138 1.414(4) . ?
C127 C128 1.429(4) . ?
C128 C139 1.414(4) . ?
C129 C140 1.409(4) . ?
C129 C130 1.445(4) . ?
C130 C131 1.404(4) . ?
C131 C142 1.423(4) . ?
C131 C132 1.474(4) . ?
C132 C143 1.410(4) . ?
C133 C144 1.414(4) . ?
C133 C134 1.468(4) . ?
C134 C145 1.415(4) . ?
C135 C146 1.405(4) . ?
C135 C136 1.480(4) . ?
C136 C147 1.402(4) . ?
C137 C148 1.418(4) . ?
C137 C138 1.467(4) . ?
C138 C149 1.420(4) . ?
C139 C150 1.408(4) . ?
C139 C140 1.478(4) . ?
C140 C141 1.404(4) . ?
C141 C142 1.443(4) . ?
C141 C152 1.447(4) . ?
C142 C153 1.436(4) . ?
C143 C144 1.442(4) . ?
C143 C154 1.451(4) . ?
C144 C155 1.448(4) . ?
C145 C146 1.436(4) . ?
C145 C156 1.442(4) . ?
C146 C157 1.447(4) . ?
C147 C148 1.450(4) . ?
C147 C158 1.457(4) . ?
C148 C159 1.437(4) . ?
C149 C160 1.430(4) . ?
C149 C150 1.444(4) . ?
C150 C151 1.459(3) . ?
C151 C152 1.370(4) . ?
C151 C161 1.437(4) . ?
C152 C162 1.452(4) . ?
C153 C154 1.381(4) . ?
C153 C162 1.431(4) . ?
C154 C163 1.448(4) . ?
C155 C156 1.378(4) . ?
C155 C163 1.449(4) . ?
C156 C164 1.430(4) . ?
C157 C158 1.381(4) . ?
C157 C164 1.442(4) . ?
C158 C165 1.436(4) . ?
C159 C160 1.376(4) . ?
C159 C165 1.459(4) . ?
C160 C161 1.459(4) . ?
C161 C167 1.381(4) . ?
C162 C168 1.414(4) . ?
C163 C169 1.393(4) . ?
C164 C170 1.412(4) . ?
C165 C166 1.378(4) . ?
C166 C170 1.441(4) . ?
C166 C167 1.472(4) . ?
C167 C168 1.438(4) . ?
C168 C169 1.448(4) . ?
C169 C170 1.436(4) . ?
C201 C206 1.519(3) . ?
C201 C205 1.537(3) . ?
C201 C202 1.538(3) . ?
C201 C201 1.582(4) 2_676 ?
C202 C207 1.379(3) . ?
C202 C203 1.428(3) . ?
C203 C208 1.403(3) . ?
C203 C204 1.446(3) . ?
C204 C209 1.404(3) . ?
C204 C205 1.429(3) . ?
C205 C210 1.380(3) . ?
C206 C213 1.411(3) . ?
C206 C212 1.416(3) . ?
C207 C215 1.449(3) . ?
C207 C214 1.455(3) . ?
C208 C216 1.429(3) . ?
C208 C217 1.444(3) . ?
C209 C219 1.424(4) . ?
C209 C218 1.442(3) . ?
C210 C220 1.442(3) . ?
C210 C211 1.463(3) . ?
C211 C212 1.395(4) . ?
C211 C222 1.431(3) . ?
C212 C223 1.464(3) . ?
C213 C214 1.393(3) . ?
C213 C224 1.461(3) . ?
C214 C225 1.434(3) . ?
C215 C216 1.381(4) . ?
C215 C226 1.439(3) . ?
C216 C227 1.449(3) . ?
C217 C218 1.377(4) . ?
C217 C228 1.452(3) . ?
C218 C229 1.447(3) . ?
C219 C220 1.389(4) . ?
C219 C230 1.446(3) . ?
C220 C221 1.441(3) . ?
C221 C232 1.414(3) . ?
C221 C222 1.439(4) . ?
C222 C233 1.430(3) . ?
C223 C224 1.406(4) . ?
C223 C234 1.419(3) . ?
C224 C235 1.420(3) . ?
C225 C236 1.429(4) . ?
C225 C226 1.436(4) . ?
C226 C237 1.424(3) . ?
C227 C238 1.412(4) . ?
C227 C228 1.430(4) . ?
C228 C239 1.417(3) . ?
C229 C240 1.416(3) . ?
C229 C230 1.430(4) . ?
C230 C231 1.416(4) . ?
C231 C242 1.413(3) . ?
C231 C232 1.468(4) . ?
C232 C243 1.416(4) . ?
C233 C244 1.409(3) . ?
C233 C234 1.460(4) . ?
C234 C245 1.423(3) . ?
C235 C246 1.421(3) . ?
C235 C236 1.466(4) . ?
C236 C247 1.407(3) . ?
C237 C248 1.414(4) . ?
C237 C238 1.467(4) . ?
C238 C249 1.421(3) . ?
C239 C250 1.414(3) . ?
C239 C240 1.461(4) . ?
C240 C241 1.419(3) . ?
C241 C242 1.430(4) . ?
C241 C252 1.445(3) . ?
C242 C253 1.452(4) . ?
C243 C244 1.439(4) . ?
C243 C254 1.442(3) . ?
C244 C255 1.450(3) . ?
C245 C246 1.427(4) . ?
C245 C256 1.453(3) . ?
C246 C257 1.448(3) . ?
C247 C248 1.438(4) . ?
C247 C258 1.448(4) . ?
C248 C259 1.440(3) . ?
C249 C250 1.426(4) . ?
C249 C260 1.448(3) . ?
C250 C251 1.451(3) . ?
C251 C252 1.379(4) . ?
C251 C261 1.444(4) . ?
C252 C262 1.448(3) . ?
C253 C254 1.375(4) . ?
C253 C262 1.442(4) . ?
C254 C263 1.447(4) . ?
C255 C256 1.375(4) . ?
C255 C263 1.446(4) . ?
C256 C264 1.445(4) . ?
C257 C258 1.382(4) . ?
C257 C264 1.438(4) . ?
C258 C265 1.445(4) . ?
C259 C260 1.382(4) . ?
C259 C265 1.448(4) . ?
C260 C261 1.443(4) . ?
C261 C267 1.398(3) . ?
C262 C268 1.399(4) . ?
C263 C269 1.391(4) . ?
C264 C270 1.395(4) . ?
C265 C266 1.389(4) . ?
C266 C270 1.445(4) . ?
C266 C267 1.447(3) . ?
C267 C268 1.435(4) . ?
C268 C269 1.453(3) . ?
C269 C270 1.448(4) . ?
Na1 O34 2.376(2) . ?
Na1 O35 2.3848(19) . ?
Na1 O32 2.4056(17) . ?
Na1 O33 2.4264(18) . ?
Na1 O31 2.5000(18) . ?
Na1 N32 2.578(2) . ?
Na1 N31 2.582(2) . ?
Na1 C309 3.103(3) . ?
N31 C307 1.465(3) . ?
N31 C313 1.469(3) . ?
N31 C301 1.476(3) . ?
N32 C312 1.463(3) . ?
N32 C306 1.467(3) . ?
N32 C316 1.471(3) . ?
O31 C302 1.429(3) . ?
O31 C303 1.430(3) . ?
O32 C304 1.421(3) . ?
O32 C305 1.426(3) . ?
O33 C309 1.416(3) . ?
O33 C308 1.427(3) . ?
O34 C310 1.409(3) . ?
O34 C311 1.432(3) . ?
O35 C314 1.417(3) . ?
O35 C315 1.424(3) . ?
C301 C302 1.506(3) . ?
C303 C304 1.509(3) . ?
C305 C306 1.513(3) . ?
C307 C308 1.507(4) . ?
C309 C310 1.505(4) . ?
C311 C312 1.502(5) . ?
C313 C314 1.511(4) . ?
C315 C316 1.508(4) . ?
Na2 O45 2.4003(18) . ?
Na2 O42 2.4541(18) . ?
Na2 O44 2.4686(18) . ?
Na2 O43 2.4724(18) . ?
Na2 O41 2.4938(18) . ?
Na2 N44 2.630(2) . ?
Na2 N43 2.639(2) . ?
N43 C401 1.467(3) . ?
N43 C407 1.469(3) . ?
N43 C413 1.476(3) . ?
N44 C406 1.472(3) . ?
N44 C416 1.471(3) . ?
N44 C412 1.472(3) . ?
O41 C408 1.426(3) . ?
O41 C409 1.426(3) . ?
O42 C411 1.429(3) . ?
O42 C410 1.435(3) . ?
O43 C403 1.429(3) . ?
O43 C402 1.431(3) . ?
O44 C405 1.425(3) . ?
O44 C404 1.426(3) . ?
O45 C415 1.419(3) . ?
O45 C414 1.426(3) . ?
C401 C402 1.518(4) . ?
C403 C404 1.496(4) . ?
C405 C406 1.508(3) . ?
C407 C408 1.508(3) . ?
C409 C410 1.500(4) . ?
C411 C412 1.513(4) . ?
C413 C414 1.506(4) . ?
C415 C416 1.508(4) . ?
Cl1 C1S 1.7275(14) . ?
Cl2 C2S 1.7265(13) . ?
C1S C2S 1.3893(13) . ?
C1S C6S 1.3896(14) . ?
C2S C3S 1.3885(14) . ?
C3S C4S 1.3893(14) . ?
C4S C5S 1.3886(15) . ?
C5S C6S 1.3898(15) . ?
Cl3 C11S 1.7286(13) . ?
Cl4 C12S 1.7272(13) . ?
C11S C12S 1.3889(13) . ?
C11S C16S 1.3893(14) . ?
C12S C13S 1.3896(14) . ?
C13S C14S 1.3905(14) . ?
C14S C15S 1.3882(15) . ?
C15S C16S 1.3887(14) . ?
Cl5 C21S 1.7249(11) . ?
Cl6 C22S 1.7261(11) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl7 C31S 1.7287(17) . ?
Cl8 C32S 1.7262(15) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?

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
C106 C101 C105 109.82(18) . . ?
C106 C101 C102 109.22(18) . . ?
C105 C101 C102 99.23(18) . . ?
C106 C101 C101 113.5(2) . 2_665 ?
C105 C101 C101 112.1(2) . 2_665 ?
C102 C101 C101 112.1(2) . 2_665 ?
C107 C102 C103 118.4(2) . . ?
C107 C102 C101 123.0(2) . . ?
C103 C102 C101 110.8(2) . . ?
C108 C103 C102 120.9(2) . . ?
C108 C103 C104 120.0(2) . . ?
C102 C103 C104 108.6(2) . . ?
C109 C104 C105 121.3(2) . . ?
C109 C104 C103 119.6(2) . . ?
C105 C104 C103 108.5(2) . . ?
C110 C105 C104 118.9(2) . . ?
C110 C105 C101 122.7(2) . . ?
C104 C105 C101 110.5(2) . . ?
C113 C106 C112 106.5(2) . . ?
C113 C106 C101 122.9(2) . . ?
C112 C106 C101 122.4(2) . . ?
C102 C107 C115 120.7(2) . . ?
C102 C107 C114 120.6(2) . . ?
C115 C107 C114 107.6(2) . . ?
C103 C108 C116 119.9(2) . . ?
C103 C108 C117 119.0(2) . . ?
C116 C108 C117 107.6(2) . . ?
C104 C109 C119 119.5(2) . . ?
C104 C109 C118 120.3(2) . . ?
C119 C109 C118 106.5(2) . . ?
C105 C110 C111 121.1(2) . . ?
C105 C110 C120 119.8(2) . . ?
C111 C110 C120 107.9(2) . . ?
C112 C111 C122 119.1(2) . . ?
C112 C111 C110 119.2(2) . . ?
C122 C111 C110 107.7(2) . . ?
C111 C112 C106 121.6(2) . . ?
C111 C112 C123 119.4(2) . . ?
C106 C112 C123 109.9(2) . . ?
C114 C113 C106 122.3(2) . . ?
C114 C113 C124 118.6(2) . . ?
C106 C113 C124 109.9(2) . . ?
C113 C114 C107 118.8(2) . . ?
C113 C114 C125 118.8(2) . . ?
C107 C114 C125 107.8(2) . . ?
C116 C115 C126 120.2(2) . . ?
C116 C115 C107 120.2(2) . . ?
C126 C115 C107 109.1(2) . . ?
C115 C116 C108 119.7(2) . . ?
C115 C116 C127 119.5(2) . . ?
C108 C116 C127 109.1(2) . . ?
C118 C117 C108 121.3(2) . . ?
C118 C117 C128 119.1(2) . . ?
C108 C117 C128 107.9(2) . . ?
C117 C118 C129 119.4(2) . . ?
C117 C118 C109 119.7(2) . . ?
C129 C118 C109 109.4(2) . . ?
C120 C119 C109 118.7(2) . . ?
C120 C119 C130 120.1(2) . . ?
C109 C119 C130 109.4(2) . . ?
C119 C120 C121 119.8(2) . . ?
C119 C120 C110 121.7(2) . . ?
C121 C120 C110 107.7(2) . . ?
C132 C121 C120 121.4(2) . . ?
C132 C121 C122 121.4(2) . . ?
C120 C121 C122 108.1(2) . . ?
C133 C122 C111 122.6(2) . . ?
C133 C122 C121 120.4(2) . . ?
C111 C122 C121 108.6(2) . . ?
C134 C123 C124 121.1(2) . . ?
C134 C123 C112 122.8(2) . . ?
C124 C123 C112 107.1(2) . . ?
C135 C124 C123 120.9(2) . . ?
C135 C124 C113 123.6(2) . . ?
C123 C124 C113 106.3(2) . . ?
C136 C125 C126 119.8(2) . . ?
C136 C125 C114 123.4(2) . . ?
C126 C125 C114 108.2(2) . . ?
C137 C126 C115 121.7(2) . . ?
C137 C126 C125 121.7(2) . . ?
C115 C126 C125 107.4(2) . . ?
C138 C127 C128 122.1(2) . . ?
C138 C127 C116 121.3(2) . . ?
C128 C127 C116 107.6(2) . . ?
C139 C128 C127 120.6(2) . . ?
C139 C128 C117 122.2(2) . . ?
C127 C128 C117 107.7(2) . . ?
C140 C129 C118 123.5(2) . . ?
C140 C129 C130 120.0(2) . . ?
C118 C129 C130 107.1(2) . . ?
C131 C130 C119 121.5(2) . . ?
C131 C130 C129 121.5(2) . . ?
C119 C130 C129 107.6(2) . . ?
C130 C131 C142 116.9(2) . . ?
C130 C131 C132 118.5(2) . . ?
C142 C131 C132 118.0(2) . . ?
C143 C132 C121 117.0(2) . . ?
C143 C132 C131 118.4(2) . . ?
C121 C132 C131 118.4(2) . . ?
C144 C133 C122 116.7(2) . . ?
C144 C133 C134 118.1(2) . . ?
C122 C133 C134 117.7(2) . . ?
C123 C134 C145 116.8(2) . . ?
C123 C134 C133 118.0(2) . . ?
C145 C134 C133 118.7(2) . . ?
C146 C135 C124 117.2(2) . . ?
C146 C135 C136 118.3(2) . . ?
C124 C135 C136 117.8(2) . . ?
C147 C136 C125 117.5(2) . . ?
C147 C136 C135 118.2(2) . . ?
C125 C136 C135 117.5(2) . . ?
C148 C137 C126 116.8(2) . . ?
C148 C137 C138 118.3(2) . . ?
C126 C137 C138 118.2(2) . . ?
C127 C138 C149 116.0(2) . . ?
C127 C138 C137 118.8(2) . . ?
C149 C138 C137 118.6(2) . . ?
C150 C139 C128 116.7(2) . . ?
C150 C139 C140 118.4(2) . . ?
C128 C139 C140 118.2(2) . . ?
C141 C140 C129 118.0(2) . . ?
C141 C140 C139 118.0(2) . . ?
C129 C140 C139 117.3(2) . . ?
C140 C141 C142 120.8(2) . . ?
C140 C141 C152 121.9(2) . . ?
C142 C141 C152 107.8(2) . . ?
C131 C142 C153 122.4(2) . . ?
C131 C142 C141 120.4(2) . . ?
C153 C142 C141 108.0(2) . . ?
C132 C143 C144 120.9(2) . . ?
C132 C143 C154 121.6(2) . . ?
C144 C143 C154 107.8(2) . . ?
C133 C144 C143 121.4(2) . . ?
C133 C144 C155 121.5(2) . . ?
C143 C144 C155 108.0(2) . . ?
C134 C145 C146 120.7(2) . . ?
C134 C145 C156 121.9(2) . . ?
C146 C145 C156 108.1(2) . . ?
C135 C146 C145 121.1(2) . . ?
C135 C146 C157 122.0(2) . . ?
C145 C146 C157 107.5(2) . . ?
C136 C147 C148 122.0(2) . . ?
C136 C147 C158 122.4(2) . . ?
C148 C147 C158 106.3(2) . . ?
C137 C148 C159 121.1(2) . . ?
C137 C148 C147 119.9(2) . . ?
C159 C148 C147 109.0(2) . . ?
C138 C149 C160 121.5(2) . . ?
C138 C149 C150 120.7(2) . . ?
C160 C149 C150 109.0(2) . . ?
C139 C150 C149 121.4(2) . . ?
C139 C150 C151 122.2(2) . . ?
C149 C150 C151 106.8(2) . . ?
C152 C151 C161 120.9(2) . . ?
C152 C151 C150 118.6(2) . . ?
C161 C151 C150 108.8(2) . . ?
C151 C152 C141 120.7(2) . . ?
C151 C152 C162 120.1(2) . . ?
C141 C152 C162 107.7(2) . . ?
C154 C153 C162 120.1(3) . . ?
C154 C153 C142 119.1(2) . . ?
C162 C153 C142 108.7(2) . . ?
C153 C154 C163 120.1(2) . . ?
C153 C154 C143 120.3(2) . . ?
C163 C154 C143 108.5(2) . . ?
C156 C155 C144 120.2(2) . . ?
C156 C155 C163 119.9(3) . . ?
C144 C155 C163 108.5(2) . . ?
C155 C156 C164 120.2(2) . . ?
C155 C156 C145 119.3(2) . . ?
C164 C156 C145 108.5(2) . . ?
C158 C157 C164 120.3(2) . . ?
C158 C157 C146 120.1(2) . . ?
C164 C157 C146 108.3(2) . . ?
C157 C158 C165 120.1(2) . . ?
C157 C158 C147 118.9(2) . . ?
C165 C158 C147 109.6(2) . . ?
C160 C159 C148 120.6(2) . . ?
C160 C159 C165 119.6(2) . . ?
C148 C159 C165 108.2(2) . . ?
C159 C160 C149 119.7(2) . . ?
C159 C160 C161 120.3(2) . . ?
C149 C160 C161 108.1(2) . . ?
C167 C161 C151 119.9(2) . . ?
C167 C161 C160 120.6(2) . . ?
C151 C161 C160 107.3(2) . . ?
C168 C162 C153 120.8(2) . . ?
C168 C162 C152 119.1(2) . . ?
C153 C162 C152 107.8(2) . . ?
C169 C163 C154 120.5(2) . . ?
C169 C163 C155 120.2(3) . . ?
C154 C163 C155 107.2(2) . . ?
C170 C164 C156 120.5(2) . . ?
C170 C164 C157 119.6(2) . . ?
C156 C164 C157 107.6(2) . . ?
C166 C165 C158 120.4(3) . . ?
C166 C165 C159 120.6(2) . . ?
C158 C165 C159 106.9(2) . . ?
C165 C166 C170 120.5(2) . . ?
C165 C166 C167 119.9(2) . . ?
C170 C166 C167 107.2(2) . . ?
C161 C167 C168 120.5(2) . . ?
C161 C167 C166 119.1(2) . . ?
C168 C167 C166 107.4(2) . . ?
C162 C168 C167 119.5(2) . . ?
C162 C168 C169 118.9(2) . . ?
C167 C168 C169 108.6(2) . . ?
C163 C169 C170 120.0(2) . . ?
C163 C169 C168 119.8(2) . . ?
C170 C169 C168 107.7(2) . . ?
C164 C170 C169 119.1(3) . . ?
C164 C170 C166 119.2(2) . . ?
C169 C170 C166 109.0(2) . . ?
C206 C201 C205 109.52(18) . . ?
C206 C201 C202 109.36(18) . . ?
C205 C201 C202 99.76(17) . . ?
C206 C201 C201 113.8(2) . 2_676 ?
C205 C201 C201 111.7(2) . 2_676 ?
C202 C201 C201 111.8(2) . 2_676 ?
C207 C202 C203 118.9(2) . . ?
C207 C202 C201 123.0(2) . . ?
C203 C202 C201 110.5(2) . . ?
C208 C203 C202 121.5(2) . . ?
C208 C203 C204 119.8(2) . . ?
C202 C203 C204 108.39(19) . . ?
C209 C204 C205 121.4(2) . . ?
C209 C204 C203 119.6(2) . . ?
C205 C204 C203 108.6(2) . . ?
C210 C205 C204 118.8(2) . . ?
C210 C205 C201 123.2(2) . . ?
C204 C205 C201 110.32(19) . . ?
C213 C206 C212 106.7(2) . . ?
C213 C206 C201 122.5(2) . . ?
C212 C206 C201 122.4(2) . . ?
C202 C207 C215 120.1(2) . . ?
C202 C207 C214 121.5(2) . . ?
C215 C207 C214 106.9(2) . . ?
C203 C208 C216 118.9(2) . . ?
C203 C208 C217 119.8(2) . . ?
C216 C208 C217 107.2(2) . . ?
C204 C209 C219 119.1(2) . . ?
C204 C209 C218 119.9(2) . . ?
C219 C209 C218 107.3(2) . . ?
C205 C210 C220 120.3(2) . . ?
C205 C210 C211 121.3(2) . . ?
C220 C210 C211 107.1(2) . . ?
C212 C211 C222 119.7(2) . . ?
C212 C211 C210 117.9(2) . . ?
C222 C211 C210 107.9(2) . . ?
C211 C212 C206 122.7(2) . . ?
C211 C212 C223 118.7(2) . . ?
C206 C212 C223 109.2(2) . . ?
C214 C213 C206 122.8(2) . . ?
C214 C213 C224 118.7(2) . . ?
C206 C213 C224 109.5(2) . . ?
C213 C214 C225 120.1(2) . . ?
C213 C214 C207 117.8(2) . . ?
C225 C214 C207 108.2(2) . . ?
C216 C215 C226 120.4(2) . . ?
C216 C215 C207 120.5(2) . . ?
C226 C215 C207 108.5(2) . . ?
C215 C216 C208 120.0(2) . . ?
C215 C216 C227 119.5(2) . . ?
C208 C216 C227 108.8(2) . . ?
C218 C217 C208 120.4(2) . . ?
C218 C217 C228 119.6(2) . . ?
C208 C217 C228 108.6(2) . . ?
C217 C218 C209 120.5(2) . . ?
C217 C218 C229 119.7(2) . . ?
C209 C218 C229 108.5(2) . . ?
C220 C219 C209 119.9(2) . . ?
C220 C219 C230 119.3(2) . . ?
C209 C219 C230 108.8(2) . . ?
C219 C220 C221 120.3(2) . . ?
C219 C220 C210 120.4(2) . . ?
C221 C220 C210 108.7(2) . . ?
C232 C221 C222 121.9(2) . . ?
C232 C221 C220 121.3(2) . . ?
C222 C221 C220 107.7(2) . . ?
C233 C222 C211 122.6(2) . . ?
C233 C222 C221 120.1(2) . . ?
C211 C222 C221 108.7(2) . . ?
C224 C223 C234 121.7(2) . . ?
C224 C223 C212 107.1(2) . . ?
C234 C223 C212 122.0(2) . . ?
C223 C224 C235 121.7(2) . . ?
C223 C224 C213 107.1(2) . . ?
C235 C224 C213 121.9(2) . . ?
C236 C225 C214 122.4(2) . . ?
C236 C225 C226 120.1(2) . . ?
C214 C225 C226 108.5(2) . . ?
C237 C226 C225 121.9(2) . . ?
C237 C226 C215 121.1(2) . . ?
C225 C226 C215 107.9(2) . . ?
C238 C227 C228 121.1(2) . . ?
C238 C227 C216 121.6(2) . . ?
C228 C227 C216 108.0(2) . . ?
C239 C228 C227 121.4(2) . . ?
C239 C228 C217 121.7(2) . . ?
C227 C228 C217 107.4(2) . . ?
C240 C229 C230 121.1(2) . . ?
C240 C229 C218 121.9(2) . . ?
C230 C229 C218 107.4(2) . . ?
C231 C230 C229 121.4(2) . . ?
C231 C230 C219 121.7(2) . . ?
C229 C230 C219 107.9(2) . . ?
C242 C231 C230 116.2(2) . . ?
C242 C231 C232 119.0(2) . . ?
C230 C231 C232 118.4(2) . . ?
C221 C232 C243 116.6(2) . . ?
C221 C232 C231 118.8(2) . . ?
C243 C232 C231 118.0(2) . . ?
C244 C233 C222 116.6(2) . . ?
C244 C233 C234 118.6(2) . . ?
C222 C233 C234 117.8(2) . . ?
C223 C234 C245 115.8(2) . . ?
C223 C234 C233 118.7(2) . . ?
C245 C234 C233 118.7(2) . . ?
C224 C235 C246 115.9(2) . . ?
C224 C235 C236 118.8(2) . . ?
C246 C235 C236 118.5(2) . . ?
C247 C236 C225 116.9(2) . . ?
C247 C236 C235 118.4(2) . . ?
C225 C236 C235 117.6(2) . . ?
C248 C237 C226 116.2(2) . . ?
C248 C237 C238 118.3(2) . . ?
C226 C237 C238 118.6(2) . . ?
C227 C238 C249 116.2(2) . . ?
C227 C238 C237 118.6(2) . . ?
C249 C238 C237 118.6(2) . . ?
C250 C239 C228 116.2(2) . . ?
C250 C239 C240 118.7(2) . . ?
C228 C239 C240 118.5(2) . . ?
C229 C240 C241 116.3(2) . . ?
C229 C240 C239 118.4(2) . . ?
C241 C240 C239 118.5(2) . . ?
C240 C241 C242 121.0(2) . . ?
C240 C241 C252 121.5(2) . . ?
C242 C241 C252 108.1(2) . . ?
C231 C242 C241 121.4(2) . . ?
C231 C242 C253 121.3(2) . . ?
C241 C242 C253 108.0(2) . . ?
C232 C243 C244 120.6(2) . . ?
C232 C243 C254 121.6(2) . . ?
C244 C243 C254 108.2(2) . . ?
C233 C244 C243 121.9(2) . . ?
C233 C244 C255 121.5(2) . . ?
C243 C244 C255 107.8(2) . . ?
C234 C245 C246 121.1(2) . . ?
C234 C245 C256 121.2(2) . . ?
C246 C245 C256 108.0(2) . . ?
C235 C246 C245 121.2(2) . . ?
C235 C246 C257 121.7(2) . . ?
C245 C246 C257 108.0(2) . . ?
C236 C247 C248 121.7(2) . . ?
C236 C247 C258 121.9(2) . . ?
C248 C247 C258 107.7(2) . . ?
C237 C248 C247 121.0(2) . . ?
C237 C248 C259 121.6(2) . . ?
C247 C248 C259 108.2(2) . . ?
C238 C249 C250 121.3(2) . . ?
C238 C249 C260 121.4(2) . . ?
C250 C249 C260 108.2(2) . . ?
C239 C250 C249 121.2(2) . . ?
C239 C250 C251 121.5(2) . . ?
C249 C250 C251 107.7(2) . . ?
C252 C251 C261 120.2(2) . . ?
C252 C251 C250 119.6(2) . . ?
C261 C251 C250 108.6(2) . . ?
C251 C252 C241 119.9(2) . . ?
C251 C252 C262 120.0(2) . . ?
C241 C252 C262 108.3(2) . . ?
C254 C253 C262 120.5(2) . . ?
C254 C253 C242 119.4(2) . . ?
C262 C253 C242 108.2(2) . . ?
C253 C254 C243 120.5(2) . . ?
C253 C254 C263 120.1(2) . . ?
C243 C254 C263 108.4(2) . . ?
C256 C255 C263 120.0(2) . . ?
C256 C255 C244 120.2(2) . . ?
C263 C255 C244 108.3(2) . . ?
C255 C256 C264 120.5(2) . . ?
C255 C256 C245 119.4(2) . . ?
C264 C256 C245 108.2(2) . . ?
C258 C257 C264 119.9(2) . . ?
C258 C257 C246 119.3(2) . . ?
C264 C257 C246 108.6(2) . . ?
C257 C258 C265 120.2(2) . . ?
C257 C258 C247 119.9(2) . . ?
C265 C258 C247 108.5(2) . . ?
C260 C259 C248 120.3(2) . . ?
C260 C259 C265 120.2(2) . . ?
C248 C259 C265 108.4(2) . . ?
C259 C260 C261 119.9(2) . . ?
C259 C260 C249 119.4(2) . . ?
C261 C260 C249 108.4(2) . . ?
C267 C261 C260 120.3(2) . . ?
C267 C261 C251 120.1(2) . . ?
C260 C261 C251 107.0(2) . . ?
C268 C262 C253 120.2(2) . . ?
C268 C262 C252 119.8(2) . . ?
C253 C262 C252 107.3(2) . . ?
C269 C263 C255 120.1(2) . . ?
C269 C263 C254 120.1(2) . . ?
C255 C263 C254 107.4(2) . . ?
C270 C264 C257 120.2(2) . . ?
C270 C264 C256 119.8(2) . . ?
C257 C264 C256 107.3(2) . . ?
C266 C265 C258 120.2(2) . . ?
C266 C265 C259 120.1(2) . . ?
C258 C265 C259 107.2(2) . . ?
C265 C266 C270 119.6(2) . . ?
C265 C266 C267 119.9(2) . . ?
C270 C266 C267 108.3(2) . . ?
C261 C267 C268 119.7(2) . . ?
C261 C267 C266 119.6(2) . . ?
C268 C267 C266 108.0(2) . . ?
C262 C268 C267 120.2(2) . . ?
C262 C268 C269 119.2(2) . . ?
C267 C268 C269 108.2(2) . . ?
C263 C269 C270 119.9(2) . . ?
C263 C269 C268 120.0(2) . . ?
C270 C269 C268 107.8(2) . . ?
C264 C270 C266 119.8(2) . . ?
C264 C270 C269 119.7(2) . . ?
C266 C270 C269 107.7(2) . . ?
O34 Na1 O35 124.07(8) . . ?
O34 Na1 O32 91.85(7) . . ?
O35 Na1 O32 105.80(6) . . ?
O34 Na1 O33 67.67(6) . . ?
O35 Na1 O33 110.15(7) . . ?
O32 Na1 O33 144.04(7) . . ?
O34 Na1 O31 114.86(7) . . ?
O35 Na1 O31 121.04(7) . . ?
O32 Na1 O31 68.78(6) . . ?
O33 Na1 O31 92.58(6) . . ?
O34 Na1 N32 69.66(7) . . ?
O35 Na1 N32 69.13(7) . . ?
O32 Na1 N32 68.04(6) . . ?
O33 Na1 N32 125.16(7) . . ?
O31 Na1 N32 136.71(7) . . ?
O34 Na1 N31 136.17(7) . . ?
O35 Na1 N31 70.42(7) . . ?
O32 Na1 N31 126.22(7) . . ?
O33 Na1 N31 68.55(6) . . ?
O31 Na1 N31 69.11(6) . . ?
N32 Na1 N31 139.52(8) . . ?
O34 Na1 C309 48.59(7) . . ?
O35 Na1 C309 133.89(7) . . ?
O32 Na1 C309 118.99(7) . . ?
O33 Na1 C309 26.20(6) . . ?
O31 Na1 C309 86.87(7) . . ?
N32 Na1 C309 116.92(8) . . ?
N31 Na1 C309 90.23(7) . . ?
C307 N31 C313 112.01(19) . . ?
C307 N31 C301 111.2(2) . . ?
C313 N31 C301 110.46(19) . . ?
C307 N31 Na1 108.32(14) . . ?
C313 N31 Na1 105.78(15) . . ?
C301 N31 Na1 108.83(14) . . ?
C312 N32 C306 113.1(2) . . ?
C312 N32 C316 111.1(2) . . ?
C306 N32 C316 110.5(2) . . ?
C312 N32 Na1 102.67(15) . . ?
C306 N32 Na1 110.23(14) . . ?
C316 N32 Na1 108.95(16) . . ?
C302 O31 C303 113.06(17) . . ?
C302 O31 Na1 103.92(13) . . ?
C303 O31 Na1 110.86(13) . . ?
C304 O32 C305 112.77(17) . . ?
C304 O32 Na1 116.83(13) . . ?
C305 O32 Na1 116.84(13) . . ?
C309 O33 C308 113.17(19) . . ?
C309 O33 Na1 104.62(14) . . ?
C308 O33 Na1 116.29(14) . . ?
C310 O34 C311 114.7(2) . . ?
C310 O34 Na1 117.73(15) . . ?
C311 O34 Na1 119.32(17) . . ?
C314 O35 C315 112.74(19) . . ?
C314 O35 Na1 115.04(14) . . ?
C315 O35 Na1 115.80(16) . . ?
N31 C301 C302 111.83(19) . . ?
O31 C302 C301 107.56(19) . . ?
O31 C303 C304 112.66(18) . . ?
O32 C304 C303 106.99(18) . . ?
O32 C305 C306 107.27(18) . . ?
N32 C306 C305 111.0(2) . . ?
N31 C307 C308 111.6(2) . . ?
O33 C308 C307 107.2(2) . . ?
O33 C309 C310 106.9(2) . . ?
O33 C309 Na1 49.18(11) . . ?
C310 C309 Na1 82.96(14) . . ?
O34 C310 C309 107.4(2) . . ?
O34 C311 C312 110.2(2) . . ?
N32 C312 C311 113.7(2) . . ?
N31 C313 C314 113.1(2) . . ?
O35 C314 C313 107.69(19) . . ?
O35 C315 C316 107.7(2) . . ?
N32 C316 C315 112.8(2) . . ?
O45 Na2 O42 116.54(6) . . ?
O45 Na2 O44 99.89(6) . . ?
O42 Na2 O44 104.73(6) . . ?
O45 Na2 O43 122.45(7) . . ?
O42 Na2 O43 121.00(7) . . ?
O44 Na2 O43 67.14(6) . . ?
O45 Na2 O41 101.37(6) . . ?
O42 Na2 O41 68.96(6) . . ?
O44 Na2 O41 158.36(7) . . ?
O43 Na2 O41 97.68(6) . . ?
O45 Na2 N44 69.13(6) . . ?
O42 Na2 N44 68.29(6) . . ?
O44 Na2 N44 67.63(6) . . ?
O43 Na2 N44 134.63(7) . . ?
O41 Na2 N44 124.45(7) . . ?
O45 Na2 N43 68.42(6) . . ?
O42 Na2 N43 135.58(7) . . ?
O44 Na2 N43 118.23(7) . . ?
O43 Na2 N43 70.54(6) . . ?
O41 Na2 N43 66.92(6) . . ?
N44 Na2 N43 137.50(7) . . ?
C401 N43 C407 111.99(19) . . ?
C401 N43 C413 111.21(19) . . ?
C407 N43 C413 110.12(19) . . ?
C401 N43 Na2 104.95(14) . . ?
C407 N43 Na2 110.01(14) . . ?
C413 N43 Na2 108.38(14) . . ?
C406 N44 C416 111.7(2) . . ?
C406 N44 C412 110.5(2) . . ?
C416 N44 C412 111.36(19) . . ?
C406 N44 Na2 109.14(14) . . ?
C416 N44 Na2 105.35(14) . . ?
C412 N44 Na2 108.62(15) . . ?
C408 O41 C409 112.71(18) . . ?
C408 O41 Na2 113.22(13) . . ?
C409 O41 Na2 112.30(14) . . ?
C411 O42 C410 113.69(19) . . ?
C411 O42 Na2 113.03(14) . . ?
C410 O42 Na2 111.75(13) . . ?
C403 O43 C402 112.81(18) . . ?
C403 O43 Na2 114.33(13) . . ?
C402 O43 Na2 113.32(13) . . ?
C405 O44 C404 112.84(18) . . ?
C405 O44 Na2 114.61(14) . . ?
C404 O44 Na2 113.09(13) . . ?
C415 O45 C414 112.14(18) . . ?
C415 O45 Na2 117.80(14) . . ?
C414 O45 Na2 112.54(13) . . ?
N43 C401 C402 112.3(2) . . ?
O43 C402 C401 112.40(19) . . ?
O43 C403 C404 107.92(19) . . ?
O44 C404 C403 106.95(19) . . ?
O44 C405 C406 107.24(19) . . ?
N44 C406 C405 112.0(2) . . ?
N43 C407 C408 111.16(19) . . ?
O41 C408 C407 106.88(19) . . ?
O41 C409 C410 106.96(19) . . ?
O42 C410 C409 111.7(2) . . ?
O42 C411 C412 107.2(2) . . ?
N44 C412 C411 112.4(2) . . ?
N43 C413 C414 112.7(2) . . ?
O45 C414 C413 107.96(19) . . ?
O45 C415 C416 108.5(2) . . ?
N44 C416 C415 112.41(19) . . ?
C2S C1S C6S 120.04(12) . . ?
C2S C1S Cl1 120.89(11) . . ?
C6S C1S Cl1 119.07(11) . . ?
C3S C2S C1S 120.02(12) . . ?
C3S C2S Cl2 119.04(11) . . ?
C1S C2S Cl2 120.91(11) . . ?
C2S C3S C4S 119.96(13) . . ?
C5S C4S C3S 120.01(14) . . ?
C4S C5S C6S 120.06(14) . . ?
C1S C6S C5S 119.88(13) . . ?
C12S C11S C16S 119.94(11) . . ?
C12S C11S Cl3 121.03(10) . . ?
C16S C11S Cl3 119.02(11) . . ?
C11S C12S C13S 120.02(11) . . ?
C11S C12S Cl4 120.75(10) . . ?
C13S C12S Cl4 119.23(11) . . ?
C12S C13S C14S 119.98(13) . . ?
C15S C14S C13S 119.92(13) . . ?
C14S C15S C16S 120.07(13) . . ?
C15S C16S C11S 120.02(13) . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 120.71(8) . . ?
C26S C21S Cl5 119.26(8) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl6 119.25(8) . . ?
C21S C22S Cl6 120.72(8) . . ?
C22S C23S C24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl7 120.54(18) . . ?
C36S C31S Cl7 118.78(17) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl8 119.18(15) . . ?
C31S C32S Cl8 120.75(15) . . ?
C32S C33S C34S 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_chemical_compound_source        no
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
