# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_m13104_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2lbmbx
_database_code_depnum_ccdc_archive 'CCDC 2393489'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-925jm 2025
loop_
_audit_author_name
_audit_author_address
youzhi
;henan university
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H57 K O8, C66 H59 K O8, 2(F6 P), 4(C H Cl3)'
_chemical_formula_sum            'C136 H120 Cl12 F12 K2 O16 P2'
_chemical_formula_weight         2803.85
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   22.914(16)
_cell_length_b                   23.096(14)
_cell_length_c                   25.886(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13699(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      53.161
_cell_measurement_theta_min      3.219
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68112
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        54.582
_diffrn_reflns_theta_max         54.582
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                12764
_reflns_number_total             15727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         15727
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1671P)²+6.2429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2215
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(2)
 0.36(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C256(H256), C266(H266), C274(H274), C272(H272)
3.b Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C77(H77A,H77B), C108(H10A,H10B), C148(H14A,H14B), C165(H16C,
 H16D), C182(H18A,H18B), C205(H20C,H20D), C208(H20E,H20F), C223(H22A,H22B),
 C234(H23E,H23F), C251(H25E,H25F), C112(H11A,H11B), C122(H12A,H12B), C138(H13A,
 H13B), C156(H15A,H15B), C169(H16A,H16B), C202(H20A,H20B), C237(H23A,H23B),
 C239(H23C,H23D), C242(H24A,H24B), C248(H24C,H24D), C258(H25A,H25B), C259(H25C,
 H25D), C268(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C26(H26), C27(H27), C39(H39), C59(H59), C62(H62),
 C65(H65), C66(H66), C74(H74), C80(H80), C93(H93), C96(H96), C103(H103),
 C116(H116), C125(H125), C127(H127), C134(H134), C137(H137), C149(H149),
 C163(H163), C188(H188), C189(H189), C191(H191), C193(H193), C194(H194),
 C198(H198), C201(H201), C206(H206), C207(H207), C217(H217), C220(H220),
 C225(H225), C241(H241), C255(H255), C10(H10), C17(H17), C33(H33), C37(H37),
 C40(H40), C64(H64), C99(H99), C100(H100), C115(H115), C117(H117), C121(H121),
 C132(H132), C141(H141), C166(H166), C179(H179), C180(H180), C184(H184),
 C186(H186), C200(H200), C209(H209), C211(H211), C212(H212), C213(H213),
 C215(H215), C224(H224), C226(H226), C228(H228), C230(H230), C233(H233),
 C246(H246), C261(H261), C264(H264), C273(H273)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K -0.02490(16) -0.00890(17) 0.25399(15) 0.0817(10) Uani 1 1 d . . . . .
O1 O 0.0594(3) -0.0506(3) 0.2934(2) 0.0307(16) Uani 1 1 d . . . . .
O5 O 0.0490(3) 0.0637(3) 0.2897(3) 0.0317(16) Uani 1 1 d . . . . .
O8 O -0.0558(3) -0.0550(3) 0.3346(3) 0.0383(18) Uani 1 1 d . . . . .
O15 O -0.0042(3) -0.0838(3) 0.1872(3) 0.0431(19) Uani 1 1 d . . . . .
O16 O 0.0369(3) 0.0244(3) 0.1808(3) 0.0414(19) Uani 1 1 d . . . . .
O17 O -0.0688(3) 0.0753(3) 0.2963(3) 0.0408(18) Uani 1 1 d . . . . .
O21 O -0.0864(3) 0.0427(3) 0.1919(3) 0.0460(19) Uani 1 1 d . . . . .
O27 O -0.1071(3) -0.0818(4) 0.2400(3) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.1089(4) -0.0195(4) 0.3040(3) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.0623(5) -0.0183(6) 0.1486(4) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.3524(5) 0.2221(5) 0.0480(4) 0.039(3) Uani 1 1 d . . . . .
C19 C 0.2446(5) -0.2439(4) 0.1499(4) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.204374 -0.253010 0.146441 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1776(4) -0.1050(4) 0.2940(4) 0.031(2) Uani 1 1 d . . . . .
C23 C 0.2092(4) -0.0097(5) 0.3283(4) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.244439 -0.026060 0.340896 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3277(4) -0.2282(5) 0.2037(5) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.344369 -0.227340 0.237268 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1325(4) 0.1432(4) 0.2344(4) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.101147 0.118925 0.223882 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2297(4) -0.1970(4) 0.2362(4) 0.031(2) Uani 1 1 d . . . . .
C39 C 0.2577(5) 0.2589(5) 0.0826(5) 0.041(3) Uani 1 1 d . . . . .
H39 H 0.243350 0.266602 0.048859 0.049 Uiso 1 1 calc R U . . .
C45 C 0.1641(4) -0.0462(4) 0.3130(4) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.1045(4) 0.0412(5) 0.3023(3) 0.031(3) Uani 1 1 d . . . . .
C59 C 0.1795(4) -0.1668(5) 0.2186(4) 0.031(2) Uani 1 1 d . . . . .
H59 H 0.162755 -0.177489 0.186377 0.037 Uiso 1 1 calc R U . . .
C60 C 0.0411(5) -0.0742(6) 0.1515(4) 0.041(3) Uani 1 1 d . . . . .
C62 C 0.4694(4) -0.0182(5) 0.0120(4) 0.037(3) Uani 1 1 d . . . . .
H62 H 0.498625 -0.036150 0.032475 0.045 Uiso 1 1 calc R U . . .
C65 C 0.4515(5) -0.1464(6) 0.0332(4) 0.044(3) Uani 1 1 d . . . . .
H65 H 0.492298 -0.139109 0.032895 0.053 Uiso 1 1 calc R U . . .
C66 C 0.1543(4) -0.1231(5) 0.2462(4) 0.032(2) Uani 1 1 d . . . . .
H66 H 0.120485 -0.104554 0.233003 0.038 Uiso 1 1 calc R U . . .
C67 C 0.2668(5) -0.2283(4) 0.1977(4) 0.032(3) Uani 1 1 d . . . . .
C68 C 0.0436(5) -0.0935(5) 0.3325(4) 0.040(3) Uani 1 1 d . . . . .
H68A H 0.077834 -0.102199 0.354528 0.047 Uiso 1 1 calc R U . . .
H68B H 0.031065 -0.129876 0.315571 0.047 Uiso 1 1 calc R U . . .
C74 C 0.2038(4) 0.0513(5) 0.3255(4) 0.031(3) Uani 1 1 d . . . . .
H74 H 0.235527 0.074864 0.336166 0.038 Uiso 1 1 calc R U . . .
C77 C -0.0059(4) -0.0699(5) 0.3657(4) 0.038(3) Uani 1 1 d . . . . .
H77A H -0.017333 -0.099332 0.391587 0.046 Uiso 1 1 calc R U . . .
H77B H 0.007782 -0.035091 0.384480 0.046 Uiso 1 1 calc R U . . .
C80 C 0.2808(4) -0.2463(5) 0.1074(5) 0.036(3) Uani 1 1 d . . . . .
H80 H 0.265205 -0.258377 0.075203 0.043 Uiso 1 1 calc R U . . .
C81 C 0.1538(4) 0.0770(4) 0.3076(4) 0.030(2) Uani 1 1 d . . . . .
C82 C 0.4303(5) -0.0534(6) -0.0151(4) 0.049(3) Uani 1 1 d . . . . .
C93 C 0.2220(4) -0.1396(5) 0.3149(4) 0.034(3) Uani 1 1 d . . . . .
H93 H 0.235209 -0.132070 0.349098 0.041 Uiso 1 1 calc R U . . .
C94 C 0.3158(5) 0.2496(5) 0.0883(4) 0.038(3) Uani 1 1 d . . . . .
C96 C 0.4126(5) 0.2121(5) 0.0542(4) 0.039(3) Uani 1 1 d . . . . .
H96 H 0.434832 0.235599 0.077031 0.047 Uiso 1 1 calc R U . . .
C103 C 0.2176(5) 0.2576(5) 0.1233(4) 0.042(3) Uani 1 1 d . . . . .
H103 H 0.177074 0.262447 0.116969 0.051 Uiso 1 1 calc R U . . .
C108 C -0.0854(6) -0.1356(6) 0.2201(5) 0.057(3) Uani 1 1 d . . . . .
H10A H -0.118563 -0.161299 0.211330 0.068 Uiso 1 1 calc R U . . .
H10B H -0.061396 -0.155117 0.246638 0.068 Uiso 1 1 calc R U . . .
C111 C 0.4151(5) -0.1136(6) 0.0026(4) 0.043(3) Uani 1 1 d . . . . .
C113 C 0.2008(5) 0.2223(5) 0.2159(4) 0.034(2) Uani 1 1 d . . . . .
C116 C 0.4401(5) 0.1667(6) 0.0263(5) 0.045(3) Uani 1 1 d . . . . .
H116 H 0.480554 0.159690 0.031177 0.054 Uiso 1 1 calc R U . . .
C120 C 0.3408(5) -0.2312(5) 0.1105(4) 0.038(3) Uani 1 1 d . . . . .
C125 C 0.3251(5) 0.1935(6) 0.0065(5) 0.047(3) Uani 1 1 d . . . . .
H125 H 0.286822 0.204956 -0.003365 0.057 Uiso 1 1 calc R U . . .
C127 C 0.1541(5) 0.1860(5) 0.2000(4) 0.040(3) Uani 1 1 d . . . . .
H127 H 0.137475 0.190349 0.166651 0.048 Uiso 1 1 calc R U . . .
C134 C 0.2471(4) -0.1841(4) 0.2874(4) 0.033(3) Uani 1 1 d . . . . .
H134 H 0.276805 -0.206700 0.303154 0.039 Uiso 1 1 calc R U . . .
C137 C 0.3942(5) -0.0220(7) -0.0516(4) 0.052(4) Uani 1 1 d . . . . .
H137 H 0.369421 -0.043509 -0.073953 0.062 Uiso 1 1 calc R U . . .
C139 C 0.4272(5) 0.0712(5) -0.0202(4) 0.037(3) Uani 1 1 d . . . . .
C143 C 0.1565(4) 0.1364(5) 0.2827(4) 0.034(3) Uani 1 1 d . . . . .
C148 C 0.0234(5) 0.1028(5) 0.3283(4) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.050085 0.135495 0.335618 0.047 Uiso 1 1 calc R U . . .
H14B H 0.015465 0.081873 0.360895 0.047 Uiso 1 1 calc R U . . .
C149 C 0.3643(5) -0.2293(5) 0.1593(5) 0.040(3) Uani 1 1 d . . . . .
H149 H 0.405453 -0.228705 0.163454 0.048 Uiso 1 1 calc R U . . .
C155 C 0.4086(5) 0.1320(6) -0.0083(4) 0.044(3) Uani 1 1 d . . . . .
C163 C 0.4673(5) 0.0423(6) 0.0104(4) 0.043(3) Uani 1 1 d . . . . .
H163 H 0.493936 0.064054 0.030753 0.051 Uiso 1 1 calc R U . . .
C165 C -0.1384(5) -0.0893(6) 0.2863(5) 0.047(3) Uani 1 1 d . . . . .
H16C H -0.165286 -0.122621 0.282397 0.056 Uiso 1 1 calc R U . . .
H16D H -0.162360 -0.054398 0.292797 0.056 Uiso 1 1 calc R U . . .
C170 C 0.2388(5) 0.2491(5) 0.1741(5) 0.043(3) Uani 1 1 d . . . . .
C182 C -0.0491(6) -0.1247(6) 0.1724(5) 0.055(3) Uani 1 1 d . . . . .
H18A H -0.031310 -0.161226 0.160055 0.066 Uiso 1 1 calc R U . . .
H18B H -0.073528 -0.108434 0.144422 0.066 Uiso 1 1 calc R U . . .
C188 C 0.1078(6) -0.0056(7) 0.1171(5) 0.059(4) Uani 1 1 d . . . . .
H188 H 0.122220 0.032906 0.114588 0.070 Uiso 1 1 calc R U . . .
C189 C 0.3003(5) 0.2507(5) 0.1813(5) 0.046(3) Uani 1 1 d . . . . .
H189 H 0.316032 0.251326 0.215239 0.056 Uiso 1 1 calc R U . . .
C191 C 0.4297(5) -0.1893(6) 0.0638(5) 0.048(3) Uani 1 1 d . . . . .
H191 H 0.455864 -0.211213 0.084524 0.058 Uiso 1 1 calc R U . . .
C193 C 0.1976(4) 0.1784(5) 0.3000(4) 0.037(3) Uani 1 1 d . . . . .
H193 H 0.211232 0.177805 0.334675 0.044 Uiso 1 1 calc R U . . .
C194 C 0.2172(5) 0.2194(5) 0.2664(5) 0.043(3) Uani 1 1 d . . . . .
H194 H 0.243819 0.247680 0.278984 0.051 Uiso 1 1 calc R U . . .
C197 C 0.3700(5) -0.2022(5) 0.0656(4) 0.039(3) Uani 1 1 d . . . . .
C198 C 0.0667(5) -0.1178(6) 0.1232(4) 0.051(3) Uani 1 1 d . . . . .
H198 H 0.052173 -0.156269 0.125403 0.061 Uiso 1 1 calc R U . . .
C201 C 0.3368(5) 0.2514(5) 0.1399(5) 0.040(3) Uani 1 1 d . . . . .
H201 H 0.377748 0.253021 0.145701 0.048 Uiso 1 1 calc R U . . .
C205 C -0.0314(5) 0.1239(5) 0.3050(5) 0.040(3) Uani 1 1 d . . . . .
H20C H -0.050545 0.151824 0.328519 0.049 Uiso 1 1 calc R U . . .
H20D H -0.023076 0.143677 0.271923 0.049 Uiso 1 1 calc R U . . .
C206 C 0.0064(6) 0.0690(6) 0.1523(5) 0.056(3) Uani 1 1 d . . . . .
H206 H 0.023134 0.104244 0.140618 0.068 Uiso 1 1 calc R U . . .
C207 C 0.3942(5) 0.0370(6) -0.0555(4) 0.042(3) Uani 1 1 d . . . . .
H207 H 0.372094 0.055356 -0.081819 0.051 Uiso 1 1 calc R U . . .
C208 C -0.0990(5) -0.0998(5) 0.3325(4) 0.041(3) Uiso 1 1 d . . . . .
H20E H -0.122420 -0.099732 0.364618 0.050 Uiso 1 1 calc R U . . .
H20F H -0.079844 -0.138060 0.329207 0.050 Uiso 1 1 calc R U . . .
C217 C 0.3358(5) -0.1742(6) 0.0299(5) 0.054(3) Uani 1 1 d . . . . .
H217 H 0.295977 -0.185031 0.026629 0.064 Uiso 1 1 calc R U . . .
C220 C 0.3519(5) 0.1494(6) -0.0204(5) 0.045(3) Uani 1 1 d . . . . .
H220 H 0.331554 0.130610 -0.047587 0.054 Uiso 1 1 calc R U . . .
C223 C -0.0576(5) 0.0505(6) 0.1437(4) 0.046(3) Uani 1 1 d . . . . .
H22A H -0.078107 0.080442 0.123312 0.055 Uiso 1 1 calc R U . . .
H22B H -0.058603 0.013796 0.123918 0.055 Uiso 1 1 calc R U . . .
C225 C 0.3574(5) -0.1308(6) -0.0014(5) 0.054(3) Uani 1 1 d . . . . .
H225 H 0.332452 -0.112545 -0.025772 0.065 Uiso 1 1 calc R U . . .
C234 C -0.1119(6) 0.0945(5) 0.2121(5) 0.052(3) Uani 1 1 d . . . . .
H23E H -0.148870 0.102704 0.193763 0.063 Uiso 1 1 calc R U . . .
H23F H -0.085067 0.127485 0.206179 0.063 Uiso 1 1 calc R U . . .
C241 C 0.1335(6) -0.0510(9) 0.0878(5) 0.074(5) Uani 1 1 d . . . . .
H241 H 0.165111 -0.042852 0.065200 0.089 Uiso 1 1 calc R U . . .
C251 C -0.1236(5) 0.0885(6) 0.2690(5) 0.050(3) Uani 1 1 d . . . . .
H25E H -0.140414 0.124988 0.282515 0.060 Uiso 1 1 calc R U . . .
H25F H -0.152212 0.057070 0.274899 0.060 Uiso 1 1 calc R U . . .
C255 C 0.1131(6) -0.1052(8) 0.0919(5) 0.060(4) Uani 1 1 d . . . . .
H255 H 0.131262 -0.135438 0.072864 0.072 Uiso 1 1 calc R U . . .
O7 O 0.3124(3) 0.4599(3) 0.1938(3) 0.0365(17) Uani 1 1 d . . . . .
O19 O 0.3162(3) 0.5706(3) 0.2103(3) 0.0365(17) Uani 1 1 d . . . . .
O22 O 0.1942(3) 0.4352(3) 0.1804(3) 0.0435(19) Uani 1 1 d . . . . .
O23 O 0.1995(4) 0.5710(3) 0.1736(3) 0.052(2) Uani 1 1 d . . . . .
O28 O 0.1438(4) 0.5617(4) 0.2690(4) 0.062(2) Uani 1 1 d . . . . .
O30 O 0.2509(4) 0.5788(4) 0.3185(3) 0.061(2) Uani 1 1 d . . . . .
O31 O 0.1754(4) 0.4302(4) 0.2870(3) 0.055(2) Uani 1 1 d . . . . .
O35 O 0.2826(4) 0.4654(4) 0.3211(3) 0.063(2) Uani 1 1 d . . . . .
C10 C 0.4691(4) 0.3566(5) 0.1648(4) 0.036(3) Uani 1 1 d . . . . .
H10 H 0.482805 0.365765 0.131112 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3677(4) 0.5448(5) 0.1929(4) 0.032(3) Uani 1 1 d . . . . .
C16 C 0.4261(5) 0.3920(5) 0.1886(4) 0.038(3) Uani 1 1 d . . . . .
C17 C 0.6046(4) 0.2489(4) 0.3168(4) 0.035(3) Uani 1 1 d . . . . .
H17 H 0.645731 0.246925 0.312725 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3659(5) 0.4864(5) 0.1855(4) 0.036(3) Uani 1 1 d . . . . .
C24 C 0.5799(5) 0.2418(4) 0.3670(4) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.4178(5) 0.4542(4) 0.1745(4) 0.036(3) Uani 1 1 d . . . . .
C33 C 0.4912(5) 0.3086(5) 0.1904(4) 0.036(3) Uani 1 1 d . . . . .
H33 H 0.518977 0.284748 0.173463 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4022(5) 0.3728(5) 0.2353(4) 0.036(3) Uani 1 1 d . . . . .
H37 H 0.369829 0.392907 0.249555 0.044 Uiso 1 1 calc R U . . .
C40 C 0.5195(5) 0.2319(5) 0.3675(5) 0.041(3) Uani 1 1 d . . . . .
H40 H 0.501899 0.218483 0.398525 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6115(5) 0.2586(5) 0.4136(4) 0.039(3) Uani 1 1 d . . . . .
C63 C 0.4203(5) 0.5777(5) 0.1897(4) 0.035(3) Uani 1 1 d . . . . .
C64 C 0.6729(5) 0.2660(5) 0.4162(4) 0.041(3) Uani 1 1 d . . . . .
H64 H 0.697214 0.245927 0.392542 0.049 Uiso 1 1 calc R U . . .
C69 C 0.5847(5) 0.7102(5) 0.4258(4) 0.038(3) Uani 1 1 d . . . . .
C70 C 0.4792(5) 0.7120(5) 0.2899(5) 0.046(3) Uani 1 1 d . . . . .
C71 C 0.5163(5) 0.7323(5) 0.3352(5) 0.037(3) Uani 1 1 d . . . . .
C84 C 0.4315(5) 0.6331(5) 0.2166(5) 0.043(3) Uani 1 1 d . . . . .
C85 C 0.6796(5) 0.5132(5) 0.5228(4) 0.041(3) Uani 1 1 d . . . . .
C88 C 0.6636(5) 0.5737(6) 0.5144(4) 0.046(3) Uani 1 1 d . . . . .
C90 C 0.6804(5) 0.3897(6) 0.5111(4) 0.044(3) Uani 1 1 d . . . . .
C92 C 0.5083(4) 0.2602(5) 0.2769(5) 0.037(3) Uani 1 1 d . . . . .
C99 C 0.4679(5) 0.4869(5) 0.1620(4) 0.038(3) Uani 1 1 d . . . . .
H99 H 0.501336 0.468145 0.148133 0.046 Uiso 1 1 calc R U . . .
C100 C 0.5821(6) 0.6408(6) 0.5000(5) 0.052(3) Uani 1 1 d . . . . .
H100 H 0.543343 0.652189 0.508147 0.063 Uiso 1 1 calc R U . . .
C112 C 0.2935(5) 0.6195(5) 0.1789(5) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.277045 0.649665 0.201877 0.049 Uiso 1 1 calc R U . . .
H11B H 0.325580 0.636976 0.158611 0.049 Uiso 1 1 calc R U . . .
C115 C 0.5766(5) 0.7316(5) 0.3325(5) 0.040(3) Uani 1 1 d . . . . .
H115 H 0.595213 0.738199 0.300280 0.048 Uiso 1 1 calc R U . . .
C117 C 0.4846(4) 0.2410(4) 0.3247(4) 0.029(2) Uani 1 1 d . . . . .
H117 H 0.443811 0.234266 0.327242 0.034 Uiso 1 1 calc R U . . .
C121 C 0.6974(5) 0.6135(5) 0.4855(4) 0.041(3) Uani 1 1 d . . . . .
H121 H 0.738235 0.606969 0.483224 0.049 Uiso 1 1 calc R U . . .
C122 C 0.2954(5) 0.4124(5) 0.1593(5) 0.044(3) Uani 1 1 d . . . . .
H12A H 0.295661 0.375188 0.178328 0.052 Uiso 1 1 calc R U . . .
H12B H 0.323033 0.409504 0.130064 0.052 Uiso 1 1 calc R U . . .
C126 C 0.6150(5) 0.6743(5) 0.4639(4) 0.036(3) Uani 1 1 d . . . . .
C128 C 0.4736(5) 0.2945(5) 0.2407(4) 0.037(3) Uani 1 1 d . . . . .
C132 C 0.5700(5) 0.2587(5) 0.2737(5) 0.036(3) Uani 1 1 d . . . . .
H132 H 0.588158 0.264485 0.241104 0.044 Uiso 1 1 calc R U . . .
C138 C 0.2477(6) 0.5973(5) 0.1438(5) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.232358 0.629465 0.122507 0.061 Uiso 1 1 calc R U . . .
H13B H 0.264707 0.567989 0.120358 0.061 Uiso 1 1 calc R U . . .
C141 C 0.4796(5) 0.6691(5) 0.2044(5) 0.043(3) Uani 1 1 d . . . . .
H141 H 0.497021 0.666335 0.171221 0.052 Uiso 1 1 calc R U . . .
C147 C 0.6644(5) 0.3344(5) 0.4877(4) 0.041(3) Uani 1 1 d . . . . .
C156 C 0.6109(4) 0.7211(5) 0.3770(4) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.636884 0.755049 0.381354 0.044 Uiso 1 1 calc R U . . .
H15B H 0.636335 0.687632 0.369080 0.044 Uiso 1 1 calc R U . . .
C166 C 0.5018(5) 0.7080(5) 0.2393(5) 0.046(3) Uani 1 1 d . . . . .
H166 H 0.532909 0.732680 0.229281 0.056 Uiso 1 1 calc R U . . .
C169 C 0.2336(5) 0.4257(6) 0.1394(5) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.234854 0.460436 0.117059 0.063 Uiso 1 1 calc R U . . .
H16B H 0.219631 0.392773 0.118185 0.063 Uiso 1 1 calc R U . . .
C179 C 0.4271(5) 0.6818(4) 0.2993(5) 0.040(3) Uani 1 1 d . . . . .
H179 H 0.407960 0.687158 0.331466 0.048 Uiso 1 1 calc R U . . .
C180 C 0.6753(5) 0.6603(6) 0.4609(4) 0.044(3) Uani 1 1 d . . . . .
H180 H 0.700628 0.684255 0.441238 0.053 Uiso 1 1 calc R U . . .
C184 C 0.4919(5) 0.7329(5) 0.3867(5) 0.049(3) Uani 1 1 d . . . . .
H184 H 0.451353 0.740197 0.390858 0.059 Uiso 1 1 calc R U . . .
C186 C 0.4031(5) 0.6452(5) 0.2642(4) 0.044(3) Uani 1 1 d . . . . .
H186 H 0.366707 0.627437 0.271529 0.053 Uiso 1 1 calc R U . . .
C200 C 0.5253(5) 0.7233(5) 0.4293(5) 0.043(3) Uani 1 1 d . . . . .
H200 H 0.507718 0.725669 0.462511 0.051 Uiso 1 1 calc R U . . .
C202 C 0.1673(6) 0.3845(6) 0.2008(5) 0.058(4) Uani 1 1 d . . . . .
H20A H 0.197083 0.354739 0.208583 0.070 Uiso 1 1 calc R U . . .
H20B H 0.139242 0.368268 0.175576 0.070 Uiso 1 1 calc R U . . .
C209 C 0.4687(5) 0.5472(5) 0.1699(4) 0.040(3) Uani 1 1 d . . . . .
H209 H 0.503102 0.568137 0.161494 0.048 Uiso 1 1 calc R U . . .
C211 C 0.7234(6) 0.4255(6) 0.4900(5) 0.050(3) Uani 1 1 d . . . . .
H211 H 0.754640 0.408228 0.471504 0.060 Uiso 1 1 calc R U . . .
C212 C 0.6427(6) 0.4763(6) 0.5551(5) 0.056(4) Uani 1 1 d . . . . .
H212 H 0.617604 0.493102 0.580228 0.067 Uiso 1 1 calc R U . . .
C213 C 0.6981(5) 0.3025(5) 0.4530(4) 0.044(3) Uani 1 1 d . . . . .
H213 H 0.739389 0.305692 0.454443 0.053 Uiso 1 1 calc R U . . .
C215 C 0.4239(5) 0.3263(5) 0.2608(4) 0.039(3) Uani 1 1 d . . . . .
H215 H 0.406321 0.314311 0.292257 0.047 Uiso 1 1 calc R U . . .
C224 C 0.6049(6) 0.3173(6) 0.4915(4) 0.052(3) Uani 1 1 d . . . . .
H224 H 0.582123 0.330927 0.519672 0.063 Uiso 1 1 calc R U . . .
C226 C 0.6053(6) 0.5921(6) 0.5231(4) 0.049(3) Uani 1 1 d . . . . .
H226 H 0.581428 0.570080 0.545815 0.059 Uiso 1 1 calc R U . . .
C228 C 0.6444(6) 0.4182(6) 0.5491(5) 0.059(4) Uani 1 1 d . . . . .
H228 H 0.620740 0.394946 0.570970 0.071 Uiso 1 1 calc R U . . .
C229 C 0.2977(6) 0.5625(7) 0.3516(6) 0.061(4) Uani 1 1 d . . . . .
C230 C 0.7222(5) 0.4854(6) 0.4950(5) 0.048(3) Uani 1 1 d . . . . .
H230 H 0.751766 0.507741 0.478694 0.058 Uiso 1 1 calc R U . . .
C233 C 0.5789(6) 0.2806(6) 0.4545(5) 0.055(3) Uani 1 1 d . . . . .
H233 H 0.538789 0.270856 0.457516 0.066 Uiso 1 1 calc R U . . .
C237 C 0.1358(7) 0.4024(6) 0.2498(6) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.103994 0.429607 0.240932 0.077 Uiso 1 1 calc R U . . .
H23B H 0.118092 0.367794 0.265988 0.077 Uiso 1 1 calc R U . . .
C239 C 0.2485(8) 0.4246(7) 0.3500(6) 0.082(5) Uani 1 1 d . . . . .
H23C H 0.222056 0.444929 0.374190 0.099 Uiso 1 1 calc R U . . .
H23D H 0.274154 0.398478 0.370094 0.099 Uiso 1 1 calc R U . . .
C242 C 0.1122(6) 0.5796(7) 0.2254(6) 0.071(4) Uani 1 1 d . . . . .
H24A H 0.081186 0.606929 0.236045 0.086 Uiso 1 1 calc R U . . .
H24B H 0.093259 0.545568 0.209237 0.086 Uiso 1 1 calc R U . . .
C246 C 0.3270(7) 0.6022(9) 0.3822(6) 0.083(5) Uani 1 1 d . . . . .
H246 H 0.315784 0.641777 0.383442 0.100 Uiso 1 1 calc R U . . .
C248 C 0.2142(7) 0.3910(7) 0.3114(7) 0.077(4) Uani 1 1 d . . . . .
H24C H 0.240636 0.373322 0.285576 0.092 Uiso 1 1 calc R U . . .
H24D H 0.192076 0.359767 0.328708 0.092 Uiso 1 1 calc R U . . .
C258 C 0.1967(6) 0.5870(7) 0.3440(6) 0.065(4) Uani 1 1 d . . . . .
H25A H 0.201348 0.615387 0.372414 0.078 Uiso 1 1 calc R U . . .
H25B H 0.183170 0.549965 0.359042 0.078 Uiso 1 1 calc R U . . .
C259 C 0.1542(7) 0.6082(6) 0.3069(6) 0.074(4) Uani 1 1 d . . . . .
H25C H 0.169346 0.643157 0.289329 0.088 Uiso 1 1 calc R U . . .
H25D H 0.117398 0.618415 0.324683 0.088 Uiso 1 1 calc R U . . .
C261 C 0.3747(7) 0.5809(12) 0.4117(7) 0.094(6) Uani 1 1 d . . . . .
H261 H 0.397593 0.607435 0.431067 0.112 Uiso 1 1 calc R U . . .
C263 C 0.3130(7) 0.5031(8) 0.3513(6) 0.075(5) Uani 1 1 d . . . . .
C264 C 0.3598(8) 0.4859(9) 0.3823(7) 0.091(5) Uani 1 1 d . . . . .
H264 H 0.371198 0.446361 0.380834 0.110 Uiso 1 1 calc R U . . .
C268 C 0.1522(6) 0.6091(7) 0.1858(7) 0.075(5) Uani 1 1 d . . . . .
H26A H 0.129848 0.618204 0.154062 0.090 Uiso 1 1 calc R U . . .
H26B H 0.167518 0.645737 0.200188 0.090 Uiso 1 1 calc R U . . .
C273 C 0.3895(10) 0.5203(13) 0.4133(9) 0.118(8) Uani 1 1 d . . . . .
H273 H 0.419048 0.505873 0.435534 0.141 Uiso 1 1 calc R U . . .
P1 P 0.32372(13) 0.24809(16) 0.39643(12) 0.0503(8) Uani 1 1 d . . . . .
F2 F 0.3394(3) 0.2266(3) 0.3388(3) 0.0574(18) Uani 1 1 d . . . . .
F4 F 0.3818(3) 0.2157(4) 0.4171(3) 0.070(2) Uani 1 1 d . . . . .
F7 F 0.2660(3) 0.2771(4) 0.3743(3) 0.066(2) Uani 1 1 d . . . . .
F8 F 0.3596(4) 0.3049(4) 0.3878(3) 0.076(2) Uani 1 1 d . . . . .
F14 F 0.2869(4) 0.1900(5) 0.4052(4) 0.095(3) Uani 1 1 d . . . . .
F15 F 0.3079(3) 0.2667(5) 0.4545(3) 0.090(3) Uani 1 1 d . . . . .
P3 P 0.60761(15) 0.28562(18) 0.04918(14) 0.0620(10) Uani 1 1 d . . . . .
F9 F 0.6588(4) 0.2383(4) 0.0427(3) 0.082(3) Uani 1 1 d . . . . .
F12 F 0.6090(4) 0.2957(4) -0.0121(3) 0.090(3) Uani 1 1 d . . . . .
F18 F 0.6553(4) 0.3314(5) 0.0587(5) 0.109(4) Uani 1 1 d . . . . .
F19 F 0.5570(4) 0.3302(6) 0.0549(4) 0.127(4) Uani 1 1 d . . . . .
F20 F 0.5615(4) 0.2368(6) 0.0404(5) 0.134(5) Uani 1 1 d . . . . .
F24 F 0.6075(4) 0.2726(7) 0.1090(4) 0.123(4) Uani 1 1 d . . . . .
Cl1 Cl 0.84102(15) 0.19698(18) 0.39608(14) 0.0738(10) Uani 1 1 d . . . . .
Cl5 Cl 0.7977(2) 0.1050(3) 0.4605(2) 0.1110(18) Uani 1 1 d . . . . .
Cl8 Cl 0.9219(2) 0.1183(3) 0.44314(19) 0.124(2) Uani 1 1 d . . . . .
C256 C 0.8570(5) 0.1529(7) 0.4486(5) 0.060(4) Uani 1 1 d . . . . .
H256 H 0.860091 0.178803 0.479437 0.071 Uiso 1 1 calc R U . . .
Cl11 Cl 0.2714(4) 0.0974(3) 0.1597(4) 0.228(6) Uani 1 1 d . . . . .
Cl4 Cl 0.2506(2) -0.0145(5) 0.1893(3) 0.184(4) Uani 1 1 d . . . . .
Cl10 Cl 0.3105(3) 0.0043(5) 0.0963(2) 0.199(5) Uani 1 1 d . . . . .
C266 C 0.3008(6) 0.0293(7) 0.1554(6) 0.069(4) Uani 1 1 d . . . . .
H266 H 0.339053 0.028721 0.174026 0.083 Uiso 1 1 calc R U . . .
Cl3 Cl 0.39788(17) 0.0633(2) 0.47949(16) 0.0956(15) Uani 1 1 d . . . . .
Cl2 Cl 0.2761(3) 0.0535(3) 0.4684(6) 0.232(6) Uani 1 1 d . . . . .
Cl12 Cl 0.3144(4) 0.1183(4) 0.5459(2) 0.195(4) Uani 1 1 d . . . . .
C274 C 0.3331(7) 0.1009(8) 0.4867(7) 0.093(6) Uani 1 1 d . . . . .
H274 H 0.333106 0.136035 0.464134 0.111 Uiso 1 1 calc R U . . .
Cl6 Cl 0.0694(3) 0.5188(4) 0.4085(3) 0.178(4) Uani 1 1 d . . . . .
Cl7 Cl 0.0033(3) 0.5313(5) 0.3181(4) 0.224(6) Uani 1 1 d . . . . .
Cl9 Cl 0.0333(3) 0.4193(2) 0.3581(4) 0.179(4) Uani 1 1 d . . . . .
C272 C 0.0549(6) 0.4906(7) 0.3486(6) 0.067(4) Uani 1 1 d . . . . .
H272 H 0.091483 0.491055 0.327608 0.081 Uiso 1 1 calc R U . . .
K2 K 0.23441(18) 0.50787(17) 0.24293(17) 0.0895(11) Uani 1 1 d . . . . .


_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
K1 O1 2.387(8) . ?
K1 O5 2.556(8) . ?
K1 O8 2.446(8) . ?
K1 O15 2.492(8) . ?
K1 O16 2.487(8) . ?
K1 O17 2.449(8) . ?
K1 O21 2.447(8) . ?
K1 O27 2.552(9) . ?
O1 C2 1.372(12) . ?
O1 C68 1.462(12) . ?
O5 C53 1.414(12) . ?
O5 C148 1.468(12) . ?
O8 C77 1.441(13) . ?
O8 C208 1.434(13) . ?
O15 C60 1.407(13) . ?
O15 C182 1.448(14) . ?
O16 C3 1.415(14) . ?
O16 C206 1.449(15) . ?
O17 C205 1.430(13) . ?
O17 C251 1.474(13) . ?
O21 C223 1.423(14) . ?
O21 C234 1.431(15) . ?
O27 C108 1.434(15) . ?
O27 C165 1.408(14) . ?
C2 C45 1.427(14) . ?
C2 C53 1.405(15) . ?
C3 C60 1.383(17) . ?
C3 C188 1.356(17) . ?
C14 C94 1.482(17) . ?
C14 C96 1.408(15) . ?
C14 C125 1.410(17) . ?
C19 H19 0.9500 . ?
C19 C67 1.385(15) . ?
C19 C80 1.379(15) . ?
C21 C45 1.477(15) . ?
C21 C66 1.412(15) . ?
C21 C93 1.403(15) . ?
C23 H23 0.9500 . ?
C23 C45 1.390(14) . ?
C23 C74 1.415(15) . ?
C26 H26 0.9500 . ?
C26 C67 1.402(15) . ?
C26 C149 1.423(17) . ?
C27 H27 0.9500 . ?
C27 C127 1.420(15) . ?
C27 C143 1.374(15) . ?
C38 C59 1.421(15) . ?
C38 C67 1.497(15) . ?
C38 C134 1.415(15) . ?
C39 H39 0.9500 . ?
C39 C94 1.357(16) . ?
C39 C103 1.397(16) . ?
C53 C81 1.406(15) . ?
C59 H59 0.9500 . ?
C59 C66 1.364(15) . ?
C60 C198 1.375(17) . ?
C62 H62 0.9500 . ?
C62 C82 1.398(16) . ?
C62 C163 1.399(17) . ?
C65 H65 0.9500 . ?
C65 C111 1.377(17) . ?
C65 C191 1.363(17) . ?
C66 H66 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C77 1.523(16) . ?
C74 H74 0.9500 . ?
C74 C81 1.371(15) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C80 H80 0.9500 . ?
C80 C120 1.420(16) . ?
C81 C143 1.519(16) . ?
C82 C111 1.507(19) . ?
C82 C137 1.450(18) . ?
C93 H93 0.9500 . ?
C93 C134 1.376(15) . ?
C94 C201 1.420(17) . ?
C96 H96 0.9500 . ?
C96 C116 1.420(18) . ?
C103 H103 0.9500 . ?
C103 C170 1.417(17) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 C182 1.509(18) . ?
C111 C225 1.384(17) . ?
C113 C127 1.421(16) . ?
C113 C170 1.518(16) . ?
C113 C194 1.363(17) . ?
C116 H116 0.9500 . ?
C116 C155 1.401(17) . ?
C120 C149 1.373(16) . ?
C120 C197 1.500(17) . ?
C125 H125 0.9500 . ?
C125 C220 1.378(18) . ?
C127 H127 0.9500 . ?
C134 H134 0.9500 . ?
C137 H137 0.9500 . ?
C137 C207 1.367(18) . ?
C139 C155 1.499(17) . ?
C139 C163 1.383(16) . ?
C139 C207 1.425(16) . ?
C143 C193 1.426(15) . ?
C148 H14A 0.9900 . ?
C148 H14B 0.9900 . ?
C148 C205 1.474(16) . ?
C149 H149 0.9500 . ?
C155 C220 1.395(16) . ?
C163 H163 0.9500 . ?
C165 H16C 0.9900 . ?
C165 H16D 0.9900 . ?
C165 C208 1.517(16) . ?
C170 C189 1.422(17) . ?
C182 H18A 0.9900 . ?
C182 H18B 0.9900 . ?
C188 H188 0.9500 . ?
C188 C241 1.42(2) . ?
C189 H189 0.9500 . ?
C189 C201 1.359(17) . ?
C191 H191 0.9500 . ?
C191 C197 1.400(16) . ?
C193 H193 0.9500 . ?
C193 C194 1.362(16) . ?
C194 H194 0.9500 . ?
C197 C217 1.374(17) . ?
C198 H198 0.9500 . ?
C198 C255 1.369(19) . ?
C201 H201 0.9500 . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C206 H206 0.9500 . ?
C206 C223 1.542(18) . ?
C207 H207 0.9500 . ?
C208 H20E 0.9900 . ?
C208 H20F 0.9900 . ?
C217 H217 0.9500 . ?
C217 C225 1.380(19) . ?
C220 H220 0.9500 . ?
C223 H22A 0.9900 . ?
C223 H22B 0.9900 . ?
C225 H225 0.9500 . ?
C234 H23E 0.9900 . ?
C234 H23F 0.9900 . ?
C234 C251 1.504(18) . ?
C241 H241 0.9500 . ?
C241 C255 1.34(2) . ?
C251 H25E 0.9900 . ?
C251 H25F 0.9900 . ?
C255 H255 0.9500 . ?
O7 C20 1.388(13) . ?
O7 C122 1.467(13) . ?
O7 K2 2.456(8) . ?
O19 C13 1.397(13) . ?
O19 C112 1.485(13) . ?
O19 K2 2.514(8) . ?
O22 C169 1.410(15) . ?
O22 C202 1.426(15) . ?
O22 K2 2.507(9) . ?
O23 C138 1.476(15) . ?
O23 C268 1.430(17) . ?
O23 K2 2.448(9) . ?
O28 C242 1.404(17) . ?
O28 C259 1.473(18) . ?
O28 K2 2.513(10) . ?
O30 C229 1.424(18) . ?
O30 C258 1.420(16) . ?
O30 K2 2.578(10) . ?
O31 C237 1.470(17) . ?
O31 C248 1.417(16) . ?
O31 K2 2.518(10) . ?
O35 C239 1.436(17) . ?
O35 C263 1.361(19) . ?
O35 K2 2.506(10) . ?
C10 H10 0.9500 . ?
C10 C16 1.422(16) . ?
C10 C33 1.386(15) . ?
C13 C20 1.364(16) . ?
C13 C63 1.427(15) . ?
C16 C25 1.495(16) . ?
C16 C37 1.400(16) . ?
C17 H17 0.9500 . ?
C17 C24 1.429(16) . ?
C17 C132 1.386(16) . ?
C20 C25 1.430(16) . ?
C24 C40 1.402(16) . ?
C24 C50 1.460(16) . ?
C25 C99 1.413(15) . ?
C33 H33 0.9500 . ?
C33 C128 1.400(16) . ?
C37 H37 0.9500 . ?
C37 C215 1.354(16) . ?
C40 H40 0.9500 . ?
C40 C117 1.384(16) . ?
C50 C64 1.417(16) . ?
C50 C233 1.392(17) . ?
C63 C84 1.478(16) . ?
C63 C209 1.410(16) . ?
C64 H64 0.9500 . ?
C64 C213 1.396(17) . ?
C69 C126 1.465(17) . ?
C69 C156 1.422(16) . ?
C69 C200 1.396(16) . ?
C70 C71 1.523(17) . ?
C70 C166 1.410(18) . ?
C70 C179 1.403(16) . ?
C71 C115 1.382(16) . ?
C71 C184 1.445(17) . ?
C84 C141 1.417(16) . ?
C84 C186 1.422(17) . ?
C85 C88 1.460(18) . ?
C85 C212 1.463(18) . ?
C85 C230 1.374(17) . ?
C88 C121 1.417(17) . ?
C88 C226 1.419(17) . ?
C90 C147 1.461(17) . ?
C90 C211 1.398(17) . ?
C90 C228 1.442(18) . ?
C92 C117 1.421(16) . ?
C92 C128 1.463(15) . ?
C92 C132 1.416(15) . ?
C99 H99 0.9500 . ?
C99 C209 1.406(17) . ?
C100 H100 0.9500 . ?
C100 C126 1.428(16) . ?
C100 C226 1.382(18) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C138 1.481(17) . ?
C115 H115 0.9500 . ?
C115 C156 1.415(16) . ?
C117 H117 0.9500 . ?
C121 H121 0.9500 . ?
C121 C180 1.351(17) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C122 C169 1.538(17) . ?
C126 C180 1.422(15) . ?
C128 C215 1.452(15) . ?
C132 H132 0.9500 . ?
C138 H13A 0.9900 . ?
C138 H13B 0.9900 . ?
C141 H141 0.9500 . ?
C141 C166 1.370(17) . ?
C147 C213 1.394(16) . ?
C147 C224 1.422(17) . ?
C156 H15A 0.9900 . ?
C156 H15B 0.9900 . ?
C166 H166 0.9500 . ?
C169 H16A 0.9900 . ?
C169 H16B 0.9900 . ?
C179 H179 0.9500 . ?
C179 C186 1.357(16) . ?
C180 H180 0.9500 . ?
C184 H184 0.9500 . ?
C184 C200 1.362(17) . ?
C186 H186 0.9500 . ?
C200 H200 0.9500 . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C202 C237 1.52(2) . ?
C209 H209 0.9500 . ?
C211 H211 0.9500 . ?
C211 C230 1.389(18) . ?
C212 H212 0.9500 . ?
C212 C228 1.352(19) . ?
C213 H213 0.9500 . ?
C215 H215 0.9500 . ?
C224 H224 0.9500 . ?
C224 C233 1.410(18) . ?
C226 H226 0.9500 . ?
C228 H228 0.9500 . ?
C229 C246 1.39(2) . ?
C229 C263 1.41(2) . ?
C230 H230 0.9500 . ?
C233 H233 0.9500 . ?
C237 H23A 0.9900 . ?
C237 H23B 0.9900 . ?
C239 H23C 0.9900 . ?
C239 H23D 0.9900 . ?
C239 C248 1.49(2) . ?
C242 H24A 0.9900 . ?
C242 H24B 0.9900 . ?
C242 C268 1.53(2) . ?
C246 H246 0.9500 . ?
C246 C261 1.42(3) . ?
C248 H24C 0.9900 . ?
C248 H24D 0.9900 . ?
C258 H25A 0.9900 . ?
C258 H25B 0.9900 . ?
C258 C259 1.45(2) . ?
C259 H25C 0.9900 . ?
C259 H25D 0.9900 . ?
C261 H261 0.9500 . ?
C261 C273 1.44(3) . ?
C263 C264 1.40(2) . ?
C264 H264 0.9500 . ?
C264 C273 1.32(3) . ?
C268 H26A 0.9900 . ?
C268 H26B 0.9900 . ?
C273 H273 0.9500 . ?
P1 F2 1.612(8) . ?
P1 F4 1.618(7) . ?
P1 F7 1.590(7) . ?
P1 F8 1.564(9) . ?
P1 F14 1.601(10) . ?
P1 F15 1.604(8) . ?
P3 F9 1.612(9) . ?
P3 F12 1.603(9) . ?
P3 F18 1.540(10) . ?
P3 F19 1.557(11) . ?
P3 F20 1.562(10) . ?
P3 F24 1.578(10) . ?
Cl1 C256 1.738(14) . ?
Cl5 C256 1.779(14) . ?
Cl8 C256 1.693(14) . ?
C256 H256 1.0000 . ?
Cl11 C266 1.715(17) . ?
Cl4 C266 1.766(17) . ?
Cl10 C266 1.652(17) . ?
C266 H266 1.0000 . ?
Cl3 C274 1.728(16) . ?
Cl2 C274 1.77(2) . ?
Cl12 C274 1.641(19) . ?
C274 H274 1.0000 . ?
Cl6 C272 1.714(17) . ?
Cl7 C272 1.704(16) . ?
Cl9 C272 1.738(16) . ?
C272 H272 1.0000 . ?

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
O1 K1 O5 64.8(2) . . ?
O1 K1 O8 72.2(2) . . ?
O1 K1 O15 82.1(3) . . ?
O1 K1 O16 89.4(3) . . ?
O1 K1 O17 117.5(3) . . ?
O1 K1 O21 160.6(3) . . ?
O1 K1 O27 113.0(3) . . ?
O8 K1 O5 99.7(3) . . ?
O8 K1 O15 110.1(3) . . ?
O8 K1 O16 161.6(3) . . ?
O8 K1 O17 81.1(3) . . ?
O8 K1 O27 67.7(3) . . ?
O15 K1 O5 125.5(3) . . ?
O15 K1 O27 65.4(3) . . ?
O16 K1 O5 72.3(3) . . ?
O16 K1 O15 65.0(3) . . ?
O16 K1 O27 121.1(3) . . ?
O17 K1 O5 65.7(2) . . ?
O17 K1 O15 160.1(3) . . ?
O17 K1 O16 109.3(3) . . ?
O17 K1 O27 106.5(3) . . ?
O21 K1 O5 107.4(3) . . ?
O21 K1 O8 127.2(3) . . ?
O21 K1 O15 89.6(3) . . ?
O21 K1 O16 71.2(3) . . ?
O21 K1 O17 70.8(3) . . ?
O21 K1 O27 78.7(3) . . ?
O27 K1 O5 166.6(3) . . ?
C2 O1 K1 122.9(6) . . ?
C2 O1 C68 115.0(7) . . ?
C68 O1 K1 111.7(6) . . ?
C53 O5 K1 116.0(6) . . ?
C53 O5 C148 115.5(7) . . ?
C148 O5 K1 112.6(6) . . ?
C77 O8 K1 110.5(5) . . ?
C208 O8 K1 118.8(6) . . ?
C208 O8 C77 113.4(8) . . ?
C60 O15 K1 119.1(7) . . ?
C60 O15 C182 116.9(9) . . ?
C182 O15 K1 120.1(7) . . ?
C3 O16 K1 117.9(6) . . ?
C3 O16 C206 113.1(8) . . ?
C206 O16 K1 109.4(7) . . ?
C205 O17 K1 116.5(6) . . ?
C205 O17 C251 115.1(9) . . ?
C251 O17 K1 107.4(7) . . ?
C223 O21 K1 111.7(7) . . ?
C223 O21 C234 113.9(9) . . ?
C234 O21 K1 113.7(7) . . ?
C108 O27 K1 111.6(7) . . ?
C165 O27 K1 109.7(6) . . ?
C165 O27 C108 112.1(9) . . ?
O1 C2 C45 122.7(9) . . ?
O1 C2 C53 117.2(8) . . ?
C53 C2 C45 120.0(9) . . ?
C60 C3 O16 118.3(10) . . ?
C188 C3 O16 121.3(12) . . ?
C188 C3 C60 120.3(12) . . ?
C96 C14 C94 123.0(10) . . ?
C96 C14 C125 116.4(11) . . ?
C125 C14 C94 119.1(10) . . ?
C67 C19 H19 119.9 . . ?
C80 C19 H19 119.9 . . ?
C80 C19 C67 120.1(10) . . ?
C66 C21 C45 119.1(9) . . ?
C93 C21 C45 123.1(10) . . ?
C93 C21 C66 116.3(9) . . ?
C45 C23 H23 119.2 . . ?
C45 C23 C74 121.6(10) . . ?
C74 C23 H23 119.2 . . ?
C67 C26 H26 120.1 . . ?
C67 C26 C149 119.8(10) . . ?
C149 C26 H26 120.1 . . ?
C127 C27 H27 119.7 . . ?
C143 C27 H27 119.7 . . ?
C143 C27 C127 120.6(10) . . ?
C59 C38 C67 118.9(9) . . ?
C134 C38 C59 115.2(10) . . ?
C134 C38 C67 124.4(9) . . ?
C94 C39 H39 118.0 . . ?
C94 C39 C103 124.0(11) . . ?
C103 C39 H39 118.0 . . ?
C2 C45 C21 121.9(9) . . ?
C23 C45 C2 116.3(9) . . ?
C23 C45 C21 119.8(9) . . ?
C2 C53 O5 116.1(9) . . ?
C2 C53 C81 121.8(9) . . ?
C81 C53 O5 121.9(10) . . ?
C38 C59 H59 118.8 . . ?
C66 C59 C38 122.4(10) . . ?
C66 C59 H59 118.8 . . ?
C3 C60 O15 116.2(10) . . ?
C198 C60 O15 123.2(12) . . ?
C198 C60 C3 120.4(11) . . ?
C82 C62 H62 118.5 . . ?
C82 C62 C163 122.9(11) . . ?
C163 C62 H62 118.5 . . ?
C111 C65 H65 119.6 . . ?
C191 C65 H65 119.6 . . ?
C191 C65 C111 120.8(11) . . ?
C21 C66 H66 119.3 . . ?
C59 C66 C21 121.3(10) . . ?
C59 C66 H66 119.3 . . ?
C19 C67 C26 117.7(10) . . ?
C19 C67 C38 120.8(9) . . ?
C26 C67 C38 119.4(9) . . ?
O1 C68 H68A 109.8 . . ?
O1 C68 H68B 109.8 . . ?
O1 C68 C77 109.4(9) . . ?
H68A C68 H68B 108.2 . . ?
C77 C68 H68A 109.8 . . ?
C77 C68 H68B 109.8 . . ?
C23 C74 H74 119.3 . . ?
C81 C74 C23 121.4(9) . . ?
C81 C74 H74 119.3 . . ?
O8 C77 C68 111.2(9) . . ?
O8 C77 H77A 109.4 . . ?
O8 C77 H77B 109.4 . . ?
C68 C77 H77A 109.4 . . ?
C68 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C19 C80 H80 119.1 . . ?
C19 C80 C120 121.9(11) . . ?
C120 C80 H80 119.1 . . ?
C53 C81 C143 121.5(9) . . ?
C74 C81 C53 116.7(10) . . ?
C74 C81 C143 120.1(9) . . ?
C62 C82 C111 122.1(11) . . ?
C62 C82 C137 113.8(12) . . ?
C137 C82 C111 121.8(11) . . ?
C21 C93 H93 119.1 . . ?
C134 C93 C21 121.9(10) . . ?
C134 C93 H93 119.1 . . ?
C39 C94 C14 123.1(11) . . ?
C39 C94 C201 115.6(11) . . ?
C201 C94 C14 118.8(10) . . ?
C14 C96 H96 120.1 . . ?
C14 C96 C116 119.8(11) . . ?
C116 C96 H96 120.1 . . ?
C39 C103 H103 120.7 . . ?
C39 C103 C170 118.6(10) . . ?
C170 C103 H103 120.7 . . ?
O27 C108 H10A 109.7 . . ?
O27 C108 H10B 109.7 . . ?
O27 C108 C182 109.9(10) . . ?
H10A C108 H10B 108.2 . . ?
C182 C108 H10A 109.7 . . ?
C182 C108 H10B 109.7 . . ?
C65 C111 C82 122.9(11) . . ?
C65 C111 C225 117.7(12) . . ?
C225 C111 C82 117.6(12) . . ?
C127 C113 C170 117.8(10) . . ?
C194 C113 C127 117.1(10) . . ?
C194 C113 C170 123.1(10) . . ?
C96 C116 H116 119.3 . . ?
C155 C116 C96 121.3(11) . . ?
C155 C116 H116 119.3 . . ?
C80 C120 C197 119.9(10) . . ?
C149 C120 C80 116.0(11) . . ?
C149 C120 C197 121.6(10) . . ?
C14 C125 H125 118.9 . . ?
C220 C125 C14 122.2(11) . . ?
C220 C125 H125 118.9 . . ?
C27 C127 C113 119.6(10) . . ?
C27 C127 H127 120.2 . . ?
C113 C127 H127 120.2 . . ?
C38 C134 H134 119.2 . . ?
C93 C134 C38 121.7(10) . . ?
C93 C134 H134 119.2 . . ?
C82 C137 H137 118.5 . . ?
C207 C137 C82 123.0(12) . . ?
C207 C137 H137 118.5 . . ?
C163 C139 C155 121.6(10) . . ?
C163 C139 C207 116.8(11) . . ?
C207 C139 C155 120.0(10) . . ?
C27 C143 C81 118.3(9) . . ?
C27 C143 C193 118.3(10) . . ?
C193 C143 C81 120.5(10) . . ?
O5 C148 H14A 110.7 . . ?
O5 C148 H14B 110.7 . . ?
O5 C148 C205 105.4(9) . . ?
H14A C148 H14B 108.8 . . ?
C205 C148 H14A 110.7 . . ?
C205 C148 H14B 110.7 . . ?
C26 C149 H149 119.6 . . ?
C120 C149 C26 120.8(10) . . ?
C120 C149 H149 119.6 . . ?
C116 C155 C139 121.3(10) . . ?
C220 C155 C116 117.2(12) . . ?
C220 C155 C139 119.3(10) . . ?
C62 C163 H163 119.3 . . ?
C139 C163 C62 121.5(11) . . ?
C139 C163 H163 119.3 . . ?
O27 C165 H16C 109.0 . . ?
O27 C165 H16D 109.0 . . ?
O27 C165 C208 112.7(9) . . ?
H16C C165 H16D 107.8 . . ?
C208 C165 H16C 109.0 . . ?
C208 C165 H16D 109.0 . . ?
C103 C170 C113 121.4(10) . . ?
C103 C170 C189 117.2(11) . . ?
C189 C170 C113 119.1(11) . . ?
O15 C182 C108 106.5(10) . . ?
O15 C182 H18A 110.4 . . ?
O15 C182 H18B 110.4 . . ?
C108 C182 H18A 110.4 . . ?
C108 C182 H18B 110.4 . . ?
H18A C182 H18B 108.6 . . ?
C3 C188 H188 120.7 . . ?
C3 C188 C241 118.7(15) . . ?
C241 C188 H188 120.7 . . ?
C170 C189 H189 119.7 . . ?
C201 C189 C170 120.5(12) . . ?
C201 C189 H189 119.7 . . ?
C65 C191 H191 119.0 . . ?
C65 C191 C197 122.1(11) . . ?
C197 C191 H191 119.0 . . ?
C143 C193 H193 120.3 . . ?
C194 C193 C143 119.4(11) . . ?
C194 C193 H193 120.3 . . ?
C113 C194 H194 118.1 . . ?
C193 C194 C113 123.8(11) . . ?
C193 C194 H194 118.1 . . ?
C191 C197 C120 123.8(10) . . ?
C217 C197 C120 118.5(10) . . ?
C217 C197 C191 115.8(11) . . ?
C60 C198 H198 120.3 . . ?
C255 C198 C60 119.4(14) . . ?
C255 C198 H198 120.3 . . ?
C94 C201 H201 118.9 . . ?
C189 C201 C94 122.1(11) . . ?
C189 C201 H201 118.9 . . ?
O17 C205 C148 108.4(9) . . ?
O17 C205 H20C 110.0 . . ?
O17 C205 H20D 110.0 . . ?
C148 C205 H20C 110.0 . . ?
C148 C205 H20D 110.0 . . ?
H20C C205 H20D 108.4 . . ?
O16 C206 H206 125.2 . . ?
O16 C206 C223 109.6(10) . . ?
C223 C206 H206 125.2 . . ?
C137 C207 C139 120.5(10) . . ?
C137 C207 H207 119.8 . . ?
C139 C207 H207 119.8 . . ?
O8 C208 C165 109.0(9) . . ?
O8 C208 H20E 109.9 . . ?
O8 C208 H20F 109.9 . . ?
C165 C208 H20E 109.9 . . ?
C165 C208 H20F 109.9 . . ?
H20E C208 H20F 108.3 . . ?
C197 C217 H217 118.9 . . ?
C197 C217 C225 122.1(12) . . ?
C225 C217 H217 118.9 . . ?
C125 C220 C155 121.1(12) . . ?
C125 C220 H220 119.5 . . ?
C155 C220 H220 119.5 . . ?
O21 C223 C206 110.5(9) . . ?
O21 C223 H22A 109.6 . . ?
O21 C223 H22B 109.6 . . ?
C206 C223 H22A 109.6 . . ?
C206 C223 H22B 109.6 . . ?
H22A C223 H22B 108.1 . . ?
C111 C225 H225 119.8 . . ?
C217 C225 C111 120.4(13) . . ?
C217 C225 H225 119.8 . . ?
O21 C234 H23E 109.5 . . ?
O21 C234 H23F 109.5 . . ?
O21 C234 C251 110.7(10) . . ?
H23E C234 H23F 108.1 . . ?
C251 C234 H23E 109.5 . . ?
C251 C234 H23F 109.5 . . ?
C188 C241 H241 119.9 . . ?
C255 C241 C188 120.2(14) . . ?
C255 C241 H241 119.9 . . ?
O17 C251 C234 109.7(9) . . ?
O17 C251 H25E 109.7 . . ?
O17 C251 H25F 109.7 . . ?
C234 C251 H25E 109.7 . . ?
C234 C251 H25F 109.7 . . ?
H25E C251 H25F 108.2 . . ?
C198 C255 H255 119.5 . . ?
C241 C255 C198 121.0(14) . . ?
C241 C255 H255 119.5 . . ?
C20 O7 C122 118.0(9) . . ?
C20 O7 K2 121.7(6) . . ?
C122 O7 K2 117.3(6) . . ?
C13 O19 C112 116.4(8) . . ?
C13 O19 K2 119.5(6) . . ?
C112 O19 K2 111.2(6) . . ?
C169 O22 C202 115.3(9) . . ?
C169 O22 K2 110.9(6) . . ?
C202 O22 K2 118.0(7) . . ?
C138 O23 K2 112.5(6) . . ?
C268 O23 C138 115.4(10) . . ?
C268 O23 K2 116.9(8) . . ?
C242 O28 C259 114.0(12) . . ?
C242 O28 K2 110.8(9) . . ?
C259 O28 K2 113.9(8) . . ?
C229 O30 K2 113.5(8) . . ?
C258 O30 C229 114.4(10) . . ?
C258 O30 K2 108.1(8) . . ?
C237 O31 K2 110.2(7) . . ?
C248 O31 C237 113.6(11) . . ?
C248 O31 K2 108.7(8) . . ?
C239 O35 K2 115.9(8) . . ?
C263 O35 C239 113.6(11) . . ?
C263 O35 K2 116.0(9) . . ?
C16 C10 H10 119.8 . . ?
C33 C10 H10 119.8 . . ?
C33 C10 C16 120.3(10) . . ?
O19 C13 C63 120.4(9) . . ?
C20 C13 O19 116.2(9) . . ?
C20 C13 C63 122.9(10) . . ?
C10 C16 C25 122.4(10) . . ?
C37 C16 C10 117.6(10) . . ?
C37 C16 C25 117.7(10) . . ?
C24 C17 H17 119.2 . . ?
C132 C17 H17 119.2 . . ?
C132 C17 C24 121.7(10) . . ?
O7 C20 C25 122.5(10) . . ?
C13 C20 O7 116.1(9) . . ?
C13 C20 C25 121.1(10) . . ?
C17 C24 C50 121.7(10) . . ?
C40 C24 C17 114.7(11) . . ?
C40 C24 C50 121.7(11) . . ?
C20 C25 C16 123.8(10) . . ?
C99 C25 C16 117.8(10) . . ?
C99 C25 C20 116.3(10) . . ?
C10 C33 H33 119.1 . . ?
C10 C33 C128 121.7(10) . . ?
C128 C33 H33 119.1 . . ?
C16 C37 H37 119.1 . . ?
C215 C37 C16 121.9(10) . . ?
C215 C37 H37 119.1 . . ?
C24 C40 H40 118.7 . . ?
C117 C40 C24 122.6(11) . . ?
C117 C40 H40 118.7 . . ?
C64 C50 C24 124.3(10) . . ?
C233 C50 C24 117.3(10) . . ?
C233 C50 C64 116.9(11) . . ?
C13 C63 C84 125.4(10) . . ?
C209 C63 C13 114.8(10) . . ?
C209 C63 C84 117.8(10) . . ?
C50 C64 H64 119.5 . . ?
C213 C64 C50 121.1(11) . . ?
C213 C64 H64 119.5 . . ?
C156 C69 C126 119.9(10) . . ?
C200 C69 C126 122.7(10) . . ?
C200 C69 C156 115.6(11) . . ?
C166 C70 C71 122.1(11) . . ?
C179 C70 C71 119.6(11) . . ?
C179 C70 C166 116.1(11) . . ?
C115 C71 C70 121.0(11) . . ?
C115 C71 C184 115.7(10) . . ?
C184 C71 C70 119.8(10) . . ?
C141 C84 C63 122.7(11) . . ?
C141 C84 C186 115.6(11) . . ?
C186 C84 C63 119.9(10) . . ?
C88 C85 C212 119.9(10) . . ?
C230 C85 C88 123.1(11) . . ?
C230 C85 C212 116.0(11) . . ?
C121 C88 C85 124.3(11) . . ?
C121 C88 C226 113.9(12) . . ?
C226 C88 C85 119.9(11) . . ?
C211 C90 C147 122.2(10) . . ?
C211 C90 C228 113.5(12) . . ?
C228 C90 C147 122.6(11) . . ?
C117 C92 C128 121.3(9) . . ?
C132 C92 C117 115.1(10) . . ?
C132 C92 C128 121.2(10) . . ?
C25 C99 H99 119.8 . . ?
C209 C99 C25 120.4(10) . . ?
C209 C99 H99 119.8 . . ?
C126 C100 H100 119.3 . . ?
C226 C100 H100 119.3 . . ?
C226 C100 C126 121.4(11) . . ?
O19 C112 H11A 110.0 . . ?
O19 C112 H11B 110.0 . . ?
H11A C112 H11B 108.3 . . ?
C138 C112 O19 108.7(9) . . ?
C138 C112 H11A 110.0 . . ?
C138 C112 H11B 110.0 . . ?
C71 C115 H115 119.4 . . ?
C71 C115 C156 121.1(11) . . ?
C156 C115 H115 119.4 . . ?
C40 C117 C92 121.6(9) . . ?
C40 C117 H117 119.2 . . ?
C92 C117 H117 119.2 . . ?
C88 C121 H121 117.9 . . ?
C180 C121 C88 124.3(11) . . ?
C180 C121 H121 117.9 . . ?
O7 C122 H12A 110.2 . . ?
O7 C122 H12B 110.2 . . ?
O7 C122 C169 107.4(9) . . ?
H12A C122 H12B 108.5 . . ?
C169 C122 H12A 110.2 . . ?
C169 C122 H12B 110.2 . . ?
C100 C126 C69 119.7(10) . . ?
C180 C126 C69 123.6(10) . . ?
C180 C126 C100 115.2(11) . . ?
C33 C128 C92 124.5(10) . . ?
C33 C128 C215 116.2(10) . . ?
C215 C128 C92 118.0(10) . . ?
C17 C132 C92 121.8(11) . . ?
C17 C132 H132 119.1 . . ?
C92 C132 H132 119.1 . . ?
O23 C138 C112 110.7(10) . . ?
O23 C138 H13A 109.5 . . ?
O23 C138 H13B 109.5 . . ?
C112 C138 H13A 109.5 . . ?
C112 C138 H13B 109.5 . . ?
H13A C138 H13B 108.1 . . ?
C84 C141 H141 119.1 . . ?
C166 C141 C84 121.8(12) . . ?
C166 C141 H141 119.1 . . ?
C213 C147 C90 126.1(11) . . ?
C213 C147 C224 115.5(11) . . ?
C224 C147 C90 117.0(11) . . ?
C69 C156 H15A 107.0 . . ?
C69 C156 H15B 107.0 . . ?
C115 C156 C69 121.2(10) . . ?
C115 C156 H15A 107.0 . . ?
C115 C156 H15B 107.0 . . ?
H15A C156 H15B 106.8 . . ?
C70 C166 H166 119.4 . . ?
C141 C166 C70 121.3(12) . . ?
C141 C166 H166 119.4 . . ?
O22 C169 C122 111.6(9) . . ?
O22 C169 H16A 109.3 . . ?
O22 C169 H16B 109.3 . . ?
C122 C169 H16A 109.3 . . ?
C122 C169 H16B 109.3 . . ?
H16A C169 H16B 108.0 . . ?
C70 C179 H179 118.7 . . ?
C186 C179 C70 122.5(12) . . ?
C186 C179 H179 118.7 . . ?
C121 C180 C126 121.4(11) . . ?
C121 C180 H180 119.3 . . ?
C126 C180 H180 119.3 . . ?
C71 C184 H184 119.1 . . ?
C200 C184 C71 121.9(10) . . ?
C200 C184 H184 119.1 . . ?
C84 C186 H186 119.4 . . ?
C179 C186 C84 121.2(11) . . ?
C179 C186 H186 119.4 . . ?
C69 C200 H200 119.0 . . ?
C184 C200 C69 121.9(11) . . ?
C184 C200 H200 119.0 . . ?
O22 C202 H20A 110.3 . . ?
O22 C202 H20B 110.3 . . ?
O22 C202 C237 107.0(11) . . ?
H20A C202 H20B 108.6 . . ?
C237 C202 H20A 110.3 . . ?
C237 C202 H20B 110.3 . . ?
C63 C209 H209 118.7 . . ?
C99 C209 C63 122.5(10) . . ?
C99 C209 H209 118.7 . . ?
C90 C211 H211 118.7 . . ?
C230 C211 C90 122.7(12) . . ?
C230 C211 H211 118.7 . . ?
C85 C212 H212 120.1 . . ?
C228 C212 C85 119.7(12) . . ?
C228 C212 H212 120.1 . . ?
C64 C213 H213 119.1 . . ?
C147 C213 C64 121.9(11) . . ?
C147 C213 H213 119.1 . . ?
C37 C215 C128 120.9(10) . . ?
C37 C215 H215 119.5 . . ?
C128 C215 H215 119.5 . . ?
C147 C224 H224 119.2 . . ?
C233 C224 C147 121.5(11) . . ?
C233 C224 H224 119.2 . . ?
C88 C226 H226 118.8 . . ?
C100 C226 C88 122.5(11) . . ?
C100 C226 H226 118.8 . . ?
C90 C228 H228 118.4 . . ?
C212 C228 C90 123.3(12) . . ?
C212 C228 H228 118.4 . . ?
C246 C229 O30 122.3(15) . . ?
C246 C229 C263 121.6(16) . . ?
C263 C229 O30 116.1(12) . . ?
C85 C230 C211 121.9(12) . . ?
C85 C230 H230 119.1 . . ?
C211 C230 H230 119.1 . . ?
C50 C233 C224 120.6(12) . . ?
C50 C233 H233 119.7 . . ?
C224 C233 H233 119.7 . . ?
O31 C237 C202 111.9(11) . . ?
O31 C237 H23A 109.2 . . ?
O31 C237 H23B 109.2 . . ?
C202 C237 H23A 109.2 . . ?
C202 C237 H23B 109.2 . . ?
H23A C237 H23B 107.9 . . ?
O35 C239 H23C 110.5 . . ?
O35 C239 H23D 110.5 . . ?
O35 C239 C248 106.3(11) . . ?
H23C C239 H23D 108.7 . . ?
C248 C239 H23C 110.5 . . ?
C248 C239 H23D 110.5 . . ?
O28 C242 H24A 109.4 . . ?
O28 C242 H24B 109.4 . . ?
O28 C242 C268 111.1(11) . . ?
H24A C242 H24B 108.0 . . ?
C268 C242 H24A 109.4 . . ?
C268 C242 H24B 109.4 . . ?
C229 C246 H246 121.6 . . ?
C229 C246 C261 116.8(19) . . ?
C261 C246 H246 121.6 . . ?
O31 C248 C239 107.3(13) . . ?
O31 C248 H24C 110.2 . . ?
O31 C248 H24D 110.2 . . ?
C239 C248 H24C 110.2 . . ?
C239 C248 H24D 110.2 . . ?
H24C C248 H24D 108.5 . . ?
O30 C258 H25A 109.9 . . ?
O30 C258 H25B 109.9 . . ?
O30 C258 C259 108.8(12) . . ?
H25A C258 H25B 108.3 . . ?
C259 C258 H25A 109.9 . . ?
C259 C258 H25B 109.9 . . ?
O28 C259 H25C 110.2 . . ?
O28 C259 H25D 110.2 . . ?
C258 C259 O28 107.8(11) . . ?
C258 C259 H25C 110.2 . . ?
C258 C259 H25D 110.2 . . ?
H25C C259 H25D 108.5 . . ?
C246 C261 H261 118.9 . . ?
C246 C261 C273 122.2(18) . . ?
C273 C261 H261 118.9 . . ?
O35 C263 C229 119.7(14) . . ?
O35 C263 C264 122.6(16) . . ?
C264 C263 C229 117.6(16) . . ?
C263 C264 H264 117.5 . . ?
C273 C264 C263 125(2) . . ?
C273 C264 H264 117.5 . . ?
O23 C268 C242 109.1(11) . . ?
O23 C268 H26A 109.9 . . ?
O23 C268 H26B 109.9 . . ?
C242 C268 H26A 109.9 . . ?
C242 C268 H26B 109.9 . . ?
H26A C268 H26B 108.3 . . ?
C261 C273 H273 121.7 . . ?
C264 C273 C261 117(2) . . ?
C264 C273 H273 121.7 . . ?
F2 P1 F4 88.9(4) . . ?
F7 P1 F2 89.0(4) . . ?
F7 P1 F4 177.1(5) . . ?
F7 P1 F14 88.0(5) . . ?
F7 P1 F15 92.1(4) . . ?
F8 P1 F2 90.6(4) . . ?
F8 P1 F4 90.1(5) . . ?
F8 P1 F7 91.9(5) . . ?
F8 P1 F14 179.9(6) . . ?
F8 P1 F15 91.6(5) . . ?
F14 P1 F2 89.4(5) . . ?
F14 P1 F4 89.9(5) . . ?
F14 P1 F15 88.4(6) . . ?
F15 P1 F2 177.6(6) . . ?
F15 P1 F4 90.0(5) . . ?
F12 P3 F9 88.9(5) . . ?
F18 P3 F9 88.1(5) . . ?
F18 P3 F12 92.5(6) . . ?
F18 P3 F19 93.3(7) . . ?
F18 P3 F20 177.1(7) . . ?
F18 P3 F24 88.6(7) . . ?
F19 P3 F9 178.5(7) . . ?
F19 P3 F12 90.8(6) . . ?
F19 P3 F20 89.3(8) . . ?
F19 P3 F24 91.8(6) . . ?
F20 P3 F9 89.3(7) . . ?
F20 P3 F12 88.6(6) . . ?
F20 P3 F24 90.2(7) . . ?
F24 P3 F9 88.6(6) . . ?
F24 P3 F12 177.2(7) . . ?
Cl1 C256 Cl5 109.7(7) . . ?
Cl1 C256 H256 106.7 . . ?
Cl5 C256 H256 106.7 . . ?
Cl8 C256 Cl1 113.3(7) . . ?
Cl8 C256 Cl5 113.1(9) . . ?
Cl8 C256 H256 106.7 . . ?
Cl11 C266 Cl4 103.7(10) . . ?
Cl11 C266 H266 108.9 . . ?
Cl4 C266 H266 108.9 . . ?
Cl10 C266 Cl11 115.7(10) . . ?
Cl10 C266 Cl4 110.4(10) . . ?
Cl10 C266 H266 108.9 . . ?
Cl3 C274 Cl2 107.2(11) . . ?
Cl3 C274 H274 110.2 . . ?
Cl2 C274 H274 110.2 . . ?
Cl12 C274 Cl3 116.6(11) . . ?
Cl12 C274 Cl2 102.0(10) . . ?
Cl12 C274 H274 110.2 . . ?
Cl6 C272 Cl9 106.7(9) . . ?
Cl6 C272 H272 109.0 . . ?
Cl7 C272 Cl6 110.2(10) . . ?
Cl7 C272 Cl9 113.0(10) . . ?
Cl7 C272 H272 109.0 . . ?
Cl9 C272 H272 109.0 . . ?
O7 K2 O19 62.9(3) . . ?
O7 K2 O22 68.3(3) . . ?
O7 K2 O28 164.4(3) . . ?
O7 K2 O30 124.9(3) . . ?
O7 K2 O31 107.7(3) . . ?
O7 K2 O35 85.5(3) . . ?
O19 K2 O30 77.3(3) . . ?
O19 K2 O31 164.2(3) . . ?
O22 K2 O19 116.2(3) . . ?
O22 K2 O28 101.6(3) . . ?
O22 K2 O30 165.6(3) . . ?
O22 K2 O31 67.6(3) . . ?
O23 K2 O7 97.3(3) . . ?
O23 K2 O19 69.7(3) . . ?
O23 K2 O22 78.7(3) . . ?
O23 K2 O28 68.4(3) . . ?
O23 K2 O30 103.0(3) . . ?
O23 K2 O31 125.5(3) . . ?
O23 K2 O35 165.9(3) . . ?
O28 K2 O19 114.9(3) . . ?
O28 K2 O30 66.6(3) . . ?
O28 K2 O31 77.7(3) . . ?
O31 K2 O30 100.8(3) . . ?
O35 K2 O19 99.7(3) . . ?
O35 K2 O22 115.0(3) . . ?
O35 K2 O28 109.9(3) . . ?
O35 K2 O30 64.6(3) . . ?
O35 K2 O31 65.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C2 C45 -161.1(7) . . . . ?
K1 O1 C2 C53 14.7(10) . . . . ?
K1 O1 C68 C77 -44.2(10) . . . . ?
K1 O5 C53 C2 -12.8(9) . . . . ?
K1 O5 C53 C81 161.1(7) . . . . ?
K1 O5 C148 C205 -47.8(10) . . . . ?
K1 O8 C77 C68 -40.3(10) . . . . ?
K1 O8 C208 C165 -28.9(11) . . . . ?
K1 O15 C60 C3 -14.3(12) . . . . ?
K1 O15 C60 C198 161.3(8) . . . . ?
K1 O15 C182 C108 -32.6(13) . . . . ?
K1 O16 C3 C60 14.8(12) . . . . ?
K1 O16 C3 C188 -162.5(9) . . . . ?
K1 O16 C206 C223 -44.9(10) . . . . ?
K1 O17 C205 C148 -47.8(10) . . . . ?
K1 O17 C251 C234 -53.0(11) . . . . ?
K1 O21 C223 C206 -43.1(11) . . . . ?
K1 O21 C234 C251 -31.8(12) . . . . ?
K1 O27 C108 C182 -53.0(12) . . . . ?
K1 O27 C165 C208 -48.5(11) . . . . ?
O1 C2 C45 C21 22.5(13) . . . . ?
O1 C2 C45 C23 -173.8(8) . . . . ?
O1 C2 C53 O5 0.0(11) . . . . ?
O1 C2 C53 C81 -173.9(8) . . . . ?
O1 C68 C77 O8 57.5(11) . . . . ?
O5 C53 C81 C74 172.9(8) . . . . ?
O5 C53 C81 C143 -22.1(13) . . . . ?
O5 C148 C205 O17 61.7(11) . . . . ?
O15 C60 C198 C255 -175.6(10) . . . . ?
O16 C3 C60 O15 -0.4(14) . . . . ?
O16 C3 C60 C198 -176.1(9) . . . . ?
O16 C3 C188 C241 176.5(11) . . . . ?
O16 C206 C223 O21 60.9(13) . . . . ?
O21 C234 C251 O17 58.2(14) . . . . ?
O27 C108 C182 O15 55.4(14) . . . . ?
O27 C165 C208 O8 52.1(13) . . . . ?
C2 O1 C68 C77 101.8(10) . . . . ?
C2 C53 C81 C74 -13.5(13) . . . . ?
C2 C53 C81 C143 151.4(9) . . . . ?
C3 O16 C206 C223 88.7(11) . . . . ?
C3 C60 C198 C255 -0.2(16) . . . . ?
C3 C188 C241 C255 -1(2) . . . . ?
C14 C94 C201 C189 -149.9(11) . . . . ?
C14 C96 C116 C155 1.2(16) . . . . ?
C14 C125 C220 C155 -1.6(17) . . . . ?
C19 C80 C120 C149 16.9(16) . . . . ?
C19 C80 C120 C197 -145.4(11) . . . . ?
C21 C93 C134 C38 0.6(15) . . . . ?
C23 C74 C81 C53 12.4(14) . . . . ?
C23 C74 C81 C143 -152.7(10) . . . . ?
C27 C143 C193 C194 -8.0(15) . . . . ?
C38 C59 C66 C21 0.8(15) . . . . ?
C39 C94 C201 C189 12.6(16) . . . . ?
C39 C103 C170 C113 -153.6(11) . . . . ?
C39 C103 C170 C189 8.9(16) . . . . ?
C45 C2 C53 O5 176.0(8) . . . . ?
C45 C2 C53 C81 2.1(13) . . . . ?
C45 C21 C66 C59 157.6(9) . . . . ?
C45 C21 C93 C134 -157.7(9) . . . . ?
C45 C23 C74 C81 0.1(15) . . . . ?
C53 O5 C148 C205 175.8(9) . . . . ?
C53 C2 C45 C21 -153.3(9) . . . . ?
C53 C2 C45 C23 10.4(13) . . . . ?
C53 C81 C143 C27 -38.0(13) . . . . ?
C53 C81 C143 C193 161.6(9) . . . . ?
C59 C38 C67 C19 -20.6(14) . . . . ?
C59 C38 C67 C26 142.1(10) . . . . ?
C59 C38 C134 C93 -8.9(14) . . . . ?
C60 O15 C182 C108 169.7(10) . . . . ?
C60 C3 C188 C241 -0.7(18) . . . . ?
C60 C198 C255 C241 -1.2(19) . . . . ?
C62 C82 C111 C65 -24.9(16) . . . . ?
C62 C82 C111 C225 139.3(11) . . . . ?
C62 C82 C137 C207 -6.2(16) . . . . ?
C65 C111 C225 C217 8.9(17) . . . . ?
C65 C191 C197 C120 -156.0(11) . . . . ?
C65 C191 C197 C217 8.1(17) . . . . ?
C66 C21 C45 C2 35.0(13) . . . . ?
C66 C21 C45 C23 -128.1(10) . . . . ?
C66 C21 C93 C134 8.6(14) . . . . ?
C67 C19 C80 C120 -2.2(17) . . . . ?
C67 C26 C149 C120 -0.8(17) . . . . ?
C67 C38 C59 C66 -158.4(9) . . . . ?
C67 C38 C134 C93 156.9(10) . . . . ?
C68 O1 C2 C45 57.0(12) . . . . ?
C68 O1 C2 C53 -127.1(9) . . . . ?
C74 C23 C45 C2 -11.6(14) . . . . ?
C74 C23 C45 C21 152.4(10) . . . . ?
C74 C81 C143 C27 126.4(10) . . . . ?
C74 C81 C143 C193 -33.9(14) . . . . ?
C77 O8 C208 C165 -161.3(9) . . . . ?
C80 C19 C67 C26 -14.2(15) . . . . ?
C80 C19 C67 C38 148.8(10) . . . . ?
C80 C120 C149 C26 -15.0(16) . . . . ?
C80 C120 C197 C191 -175.5(11) . . . . ?
C80 C120 C197 C217 20.8(16) . . . . ?
C81 C143 C193 C194 152.3(10) . . . . ?
C82 C62 C163 C139 -2.5(16) . . . . ?
C82 C111 C225 C217 -156.1(11) . . . . ?
C82 C137 C207 C139 -4.9(18) . . . . ?
C93 C21 C45 C2 -159.1(9) . . . . ?
C93 C21 C45 C23 37.8(14) . . . . ?
C93 C21 C66 C59 -9.2(14) . . . . ?
C94 C14 C96 C116 154.1(10) . . . . ?
C94 C14 C125 C220 -154.2(10) . . . . ?
C94 C39 C103 C170 3.2(18) . . . . ?
C96 C14 C94 C39 -179.4(10) . . . . ?
C96 C14 C94 C201 -18.2(15) . . . . ?
C96 C14 C125 C220 12.6(15) . . . . ?
C96 C116 C155 C139 -153.2(10) . . . . ?
C96 C116 C155 C220 9.9(16) . . . . ?
C103 C39 C94 C14 148.0(12) . . . . ?
C103 C39 C94 C201 -13.7(17) . . . . ?
C103 C170 C189 C201 -10.0(16) . . . . ?
C108 O27 C165 C208 76.1(12) . . . . ?
C111 C65 C191 C197 0.2(17) . . . . ?
C111 C82 C137 C207 157.0(11) . . . . ?
C113 C170 C189 C201 153.1(11) . . . . ?
C116 C155 C220 C125 -9.7(16) . . . . ?
C120 C197 C217 C225 157.1(11) . . . . ?
C125 C14 C94 C39 -13.4(16) . . . . ?
C125 C14 C94 C201 147.7(10) . . . . ?
C125 C14 C96 C116 -12.2(14) . . . . ?
C127 C27 C143 C81 -152.1(9) . . . . ?
C127 C27 C143 C193 8.7(14) . . . . ?
C127 C113 C170 C103 24.4(16) . . . . ?
C127 C113 C170 C189 -137.8(11) . . . . ?
C127 C113 C194 C193 10.0(16) . . . . ?
C134 C38 C59 C66 8.2(15) . . . . ?
C134 C38 C67 C19 174.1(10) . . . . ?
C134 C38 C67 C26 -23.2(15) . . . . ?
C137 C82 C111 C65 173.3(10) . . . . ?
C137 C82 C111 C225 -22.5(15) . . . . ?
C139 C155 C220 C125 153.7(10) . . . . ?
C143 C27 C127 C113 -0.2(15) . . . . ?
C143 C193 C194 C113 -1.7(16) . . . . ?
C148 O5 C53 C2 122.1(9) . . . . ?
C148 O5 C53 C81 -64.0(11) . . . . ?
C149 C26 C67 C19 15.7(15) . . . . ?
C149 C26 C67 C38 -147.5(10) . . . . ?
C149 C120 C197 C191 23.3(17) . . . . ?
C149 C120 C197 C217 -140.4(12) . . . . ?
C155 C139 C163 C62 156.4(10) . . . . ?
C155 C139 C207 C137 -153.1(11) . . . . ?
C163 C62 C82 C111 -153.2(11) . . . . ?
C163 C62 C82 C137 9.9(15) . . . . ?
C163 C139 C155 C116 14.9(15) . . . . ?
C163 C139 C155 C220 -147.8(11) . . . . ?
C163 C139 C207 C137 12.5(15) . . . . ?
C165 O27 C108 C182 -176.5(10) . . . . ?
C170 C113 C127 C27 155.3(10) . . . . ?
C170 C113 C194 C193 -153.4(11) . . . . ?
C170 C189 C201 C94 -0.9(17) . . . . ?
C182 O15 C60 C3 143.6(11) . . . . ?
C182 O15 C60 C198 -40.9(15) . . . . ?
C188 C3 C60 O15 176.8(10) . . . . ?
C188 C3 C60 C198 1.1(17) . . . . ?
C188 C241 C255 C198 2(2) . . . . ?
C191 C65 C111 C82 155.4(11) . . . . ?
C191 C65 C111 C225 -8.8(16) . . . . ?
C191 C197 C217 C225 -7.9(18) . . . . ?
C194 C113 C127 C27 -9.0(15) . . . . ?
C194 C113 C170 C103 -172.3(11) . . . . ?
C194 C113 C170 C189 25.4(16) . . . . ?
C197 C120 C149 C26 146.9(11) . . . . ?
C197 C217 C225 C111 -0.4(19) . . . . ?
C205 O17 C251 C234 78.6(12) . . . . ?
C206 O16 C3 C60 -114.7(11) . . . . ?
C206 O16 C3 C188 68.1(13) . . . . ?
C207 C139 C155 C116 179.8(10) . . . . ?
C207 C139 C155 C220 17.1(15) . . . . ?
C207 C139 C163 C62 -9.0(15) . . . . ?
C208 O8 C77 C68 96.1(10) . . . . ?
C223 O21 C234 C251 -161.3(10) . . . . ?
C234 O21 C223 C206 87.4(12) . . . . ?
C251 O17 C205 C148 -174.9(9) . . . . ?
O7 C20 C25 C16 -22.4(16) . . . . ?
O7 C20 C25 C99 174.0(9) . . . . ?
O7 C122 C169 O22 -54.5(13) . . . . ?
O19 C13 C20 O7 2.8(13) . . . . ?
O19 C13 C20 C25 -171.5(9) . . . . ?
O19 C13 C63 C84 18.5(15) . . . . ?
O19 C13 C63 C209 -177.8(9) . . . . ?
O19 C112 C138 O23 59.6(13) . . . . ?
O22 C202 C237 O31 -56.3(14) . . . . ?
O28 C242 C268 O23 54.6(18) . . . . ?
O30 C229 C246 C261 -177.1(12) . . . . ?
O30 C229 C263 O35 -1(2) . . . . ?
O30 C229 C263 C264 178.2(13) . . . . ?
O30 C258 C259 O28 66.2(15) . . . . ?
O35 C239 C248 O31 -64.5(17) . . . . ?
O35 C263 C264 C273 -177.9(18) . . . . ?
C10 C16 C25 C20 160.9(10) . . . . ?
C10 C16 C25 C99 -35.7(15) . . . . ?
C10 C16 C37 C215 8.4(16) . . . . ?
C10 C33 C128 C92 -155.9(11) . . . . ?
C10 C33 C128 C215 10.6(15) . . . . ?
C13 O19 C112 C138 97.7(11) . . . . ?
C13 C20 C25 C16 151.6(10) . . . . ?
C13 C20 C25 C99 -12.0(15) . . . . ?
C13 C63 C84 C141 -167.7(10) . . . . ?
C13 C63 C84 C186 28.3(16) . . . . ?
C13 C63 C209 C99 -10.1(15) . . . . ?
C16 C10 C33 C128 -2.0(16) . . . . ?
C16 C25 C99 C209 -152.8(10) . . . . ?
C16 C37 C215 C128 0.5(17) . . . . ?
C17 C24 C40 C117 -13.7(15) . . . . ?
C17 C24 C50 C64 -20.1(17) . . . . ?
C17 C24 C50 C233 145.4(11) . . . . ?
C20 O7 C122 C169 -129.4(10) . . . . ?
C20 C13 C63 C84 -153.6(11) . . . . ?
C20 C13 C63 C209 10.1(15) . . . . ?
C20 C25 C99 C209 11.8(15) . . . . ?
C24 C17 C132 C92 -2.1(16) . . . . ?
C24 C40 C117 C92 1.0(16) . . . . ?
C24 C50 C64 C213 154.4(11) . . . . ?
C24 C50 C233 C224 -155.6(12) . . . . ?
C25 C16 C37 C215 -155.0(10) . . . . ?
C25 C99 C209 C63 -0.8(16) . . . . ?
C33 C10 C16 C25 154.9(10) . . . . ?
C33 C10 C16 C37 -7.7(15) . . . . ?
C33 C128 C215 C37 -10.0(16) . . . . ?
C37 C16 C25 C20 -36.5(15) . . . . ?
C37 C16 C25 C99 126.8(11) . . . . ?
C40 C24 C50 C64 176.4(11) . . . . ?
C40 C24 C50 C233 -18.2(16) . . . . ?
C50 C24 C40 C117 150.9(11) . . . . ?
C50 C64 C213 C147 -1.9(17) . . . . ?
C63 C13 C20 O7 175.3(9) . . . . ?
C63 C13 C20 C25 0.9(16) . . . . ?
C63 C84 C141 C166 -156.5(11) . . . . ?
C63 C84 C186 C179 153.8(10) . . . . ?
C64 C50 C233 C224 10.9(18) . . . . ?
C69 C126 C180 C121 -157.9(11) . . . . ?
C70 C71 C115 C156 -147.4(11) . . . . ?
C70 C71 C184 C200 148.2(11) . . . . ?
C70 C179 C186 C84 3.5(17) . . . . ?
C71 C70 C166 C141 152.2(11) . . . . ?
C71 C70 C179 C186 -155.7(11) . . . . ?
C71 C115 C156 C69 1.0(16) . . . . ?
C71 C184 C200 C69 -2.5(18) . . . . ?
C84 C63 C209 C99 154.9(10) . . . . ?
C84 C141 C166 C70 2.9(17) . . . . ?
C85 C88 C121 C180 153.6(11) . . . . ?
C85 C88 C226 C100 -156.9(11) . . . . ?
C85 C212 C228 C90 -1(2) . . . . ?
C88 C85 C212 C228 156.9(12) . . . . ?
C88 C85 C230 C211 -156.9(12) . . . . ?
C88 C121 C180 C126 2.3(17) . . . . ?
C90 C147 C213 C64 -151.6(11) . . . . ?
C90 C147 C224 C233 152.9(12) . . . . ?
C90 C211 C230 C85 2.5(19) . . . . ?
C92 C128 C215 C37 157.5(10) . . . . ?
C100 C126 C180 C121 8.3(16) . . . . ?
C112 O19 C13 C20 -125.7(10) . . . . ?
C112 O19 C13 C63 61.7(12) . . . . ?
C115 C71 C184 C200 -10.8(17) . . . . ?
C117 C92 C128 C33 -171.4(10) . . . . ?
C117 C92 C128 C215 22.2(15) . . . . ?
C117 C92 C132 C17 -10.8(15) . . . . ?
C121 C88 C226 C100 7.8(17) . . . . ?
C122 O7 C20 C13 142.4(10) . . . . ?
C122 O7 C20 C25 -43.4(13) . . . . ?
C126 C69 C156 C115 151.4(10) . . . . ?
C126 C69 C200 C184 -150.2(11) . . . . ?
C126 C100 C226 C88 2.5(19) . . . . ?
C128 C92 C117 C40 -151.3(11) . . . . ?
C128 C92 C132 C17 151.9(11) . . . . ?
C132 C17 C24 C40 14.2(15) . . . . ?
C132 C17 C24 C50 -150.4(11) . . . . ?
C132 C92 C117 C40 11.4(15) . . . . ?
C132 C92 C128 C33 26.9(17) . . . . ?
C132 C92 C128 C215 -139.5(11) . . . . ?
C138 O23 C268 C242 -168.7(11) . . . . ?
C141 C84 C186 C179 -11.3(16) . . . . ?
C147 C90 C211 C230 149.9(12) . . . . ?
C147 C90 C228 C212 -150.5(13) . . . . ?
C147 C224 C233 C50 2(2) . . . . ?
C156 C69 C126 C100 -150.1(10) . . . . ?
C156 C69 C126 C180 15.4(16) . . . . ?
C156 C69 C200 C184 14.7(16) . . . . ?
C166 C70 C71 C115 -19.1(16) . . . . ?
C166 C70 C71 C184 -176.9(11) . . . . ?
C166 C70 C179 C186 7.6(16) . . . . ?
C169 O22 C202 C237 169.9(10) . . . . ?
C179 C70 C71 C115 143.3(11) . . . . ?
C179 C70 C71 C184 -14.6(16) . . . . ?
C179 C70 C166 C141 -10.7(16) . . . . ?
C184 C71 C115 C156 11.3(16) . . . . ?
C186 C84 C141 C166 8.1(16) . . . . ?
C200 C69 C126 C100 14.2(16) . . . . ?
C200 C69 C126 C180 179.8(11) . . . . ?
C200 C69 C156 C115 -14.0(15) . . . . ?
C202 O22 C169 C122 -86.8(12) . . . . ?
C209 C63 C84 C141 29.1(15) . . . . ?
C209 C63 C84 C186 -134.9(11) . . . . ?
C211 C90 C147 C213 19.8(18) . . . . ?
C211 C90 C147 C224 -146.0(12) . . . . ?
C211 C90 C228 C212 14.8(19) . . . . ?
C212 C85 C88 C121 177.5(11) . . . . ?
C212 C85 C88 C226 -19.4(16) . . . . ?
C212 C85 C230 C211 11.8(18) . . . . ?
C213 C147 C224 C233 -14.4(18) . . . . ?
C224 C147 C213 C64 14.4(16) . . . . ?
C226 C88 C121 C180 -10.4(16) . . . . ?
C226 C100 C126 C69 156.1(11) . . . . ?
C226 C100 C126 C180 -10.6(16) . . . . ?
C228 C90 C147 C213 -176.2(12) . . . . ?
C228 C90 C147 C224 18.1(17) . . . . ?
C228 C90 C211 C230 -15.4(17) . . . . ?
C229 O30 C258 C259 175.2(12) . . . . ?
C229 C246 C261 C273 -5(2) . . . . ?
C229 C263 C264 C273 3(3) . . . . ?
C230 C85 C88 C121 -14.3(18) . . . . ?
C230 C85 C88 C226 148.8(12) . . . . ?
C230 C85 C212 C228 -12.2(18) . . . . ?
C233 C50 C64 C213 -11.1(17) . . . . ?
C237 O31 C248 C239 -176.4(12) . . . . ?
C239 O35 C263 C229 -112.2(16) . . . . ?
C239 O35 C263 C264 68.5(19) . . . . ?
C242 O28 C259 C258 -168.6(11) . . . . ?
C246 C229 C263 O35 179.2(13) . . . . ?
C246 C229 C263 C264 -1(2) . . . . ?
C246 C261 C273 C264 6(3) . . . . ?
C248 O31 C237 C202 -73.0(15) . . . . ?
C258 O30 C229 C246 -78.6(16) . . . . ?
C258 O30 C229 C263 101.8(14) . . . . ?
C259 O28 C242 C268 81.8(16) . . . . ?
C263 O35 C239 C248 174.7(13) . . . . ?
C263 C229 C246 C261 2(2) . . . . ?
C263 C264 C273 C261 -5(3) . . . . ?
C268 O23 C138 C112 92.6(13) . . . . ?
K2 O7 C20 C13 -17.6(12) . . . . ?
K2 O7 C20 C25 156.6(8) . . . . ?
K2 O7 C122 C169 31.5(11) . . . . ?
K2 O19 C13 C20 12.4(11) . . . . ?
K2 O19 C13 C63 -160.2(7) . . . . ?
K2 O19 C112 C138 -43.8(11) . . . . ?
K2 O22 C169 C122 50.5(11) . . . . ?
K2 O22 C202 C237 35.8(13) . . . . ?
K2 O23 C138 C112 -45.0(12) . . . . ?
K2 O23 C268 C242 -33.0(15) . . . . ?
K2 O28 C242 C268 -48.2(15) . . . . ?
K2 O28 C259 C258 -40.1(14) . . . . ?
K2 O30 C229 C246 156.7(10) . . . . ?
K2 O30 C229 C263 -22.9(14) . . . . ?
K2 O30 C258 C259 -57.3(13) . . . . ?
K2 O31 C237 C202 49.2(13) . . . . ?
K2 O31 C248 C239 60.5(14) . . . . ?
K2 O35 C239 C248 36.5(16) . . . . ?
K2 O35 C263 C229 25.9(16) . . . . ?
K2 O35 C263 C264 -153.4(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.071 0.387 0.034 296.4 97.2 ?
2 -0.071 0.613 0.534 296.4 96.5 ?
3 0.149 0.983 0.877 16.1 2.0 ?
4 0.219 0.690 0.791 10.8 0.0 ?
5 0.246 0.881 0.609 17.1 0.0 ?
6 0.254 0.881 0.109 17.1 0.0 ?
7 0.281 0.690 0.291 10.8 0.0 ?
8 0.429 0.387 0.534 296.4 96.8 ?
9 0.351 -0.017 0.377 16.1 2.0 ?
10 0.571 0.613 0.034 296.4 96.6 ?
11 0.649 0.017 0.877 16.1 2.0 ?
12 0.719 0.310 0.791 10.8 0.0 ?
13 0.746 0.119 0.609 17.1 0.0 ?
14 0.754 0.119 0.109 17.1 0.0 ?
15 0.781 0.310 0.291 10.8 0.0 ?
16 0.851 0.017 0.377 16.1 2.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(2)
2 0.36(2)

####################################################################### 
# 
# 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_m13194_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2lbmcy
_database_code_depnum_ccdc_archive 'CCDC 2393490'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-925jm 2025
loop_
_audit_author_name
_audit_author_address
youzhi
;henan university
China
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C66 H58 O8), 0.5(C7 H7), 1.5(C7 H8)'
_chemical_formula_sum            'C80 H73.50 O8'
_chemical_formula_weight         1162.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.9739(14)
_cell_length_b                   21.8794(13)
_cell_length_c                   27.0805(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.434(3)
_cell_angle_gamma                90
_cell_volume                     12487.7(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12422
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      65.285
_cell_measurement_theta_min      2.096
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.1621
_exptl_absorpt_correction_T_min  0.0635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            112251
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.285
_diffrn_reflns_theta_max         65.285
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12422
_reflns_number_total             21290
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         21290
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1140
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3217
_refine_ls_wR_factor_ref         0.3659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00G-C04G \\sim O00G-C3
 with sigma of 0.02
 C03M-C04G \\sim C03M-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C04A \\sim C049 \\sim C04B \\sim C03W \\sim C03I \\sim C044 \\sim C2: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C2) \\sim Ueq, Uanis(C049) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C03I)
\\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04I) \\sim Ueq, Uanis(C04Q) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C04H) \\sim Ueq,
Uanis(C04V) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04P) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C04S) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H03F)=Sof(H03G)=Sof(C3)=Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(H03C)=Sof(H03D)=Sof(C04G)=Sof(H04M)=Sof(H04N)=FVAR(1)
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C02B(H02G,H02H), C02G(H02I,H02J), C02S(H02L,H02N), C02Z(H02B,H02D), C03A(H03A,
 H03B), C03B(H03M,H03N), C03C(H03O,H03P), C03G(H03T,H03U), C03J(H03V,H03W),
 C03K(H03X,H03Y), C03M(H03C,H03D), C03M(H03F,H03G), C03O(H03I,H03J), C03R(H2,H),
  C03Y(H4,HA), C03Z(H03K,H03L), C042(H04A,H04B), C045(H04C,H04D), C046(H04O,
 H04P), C048(H04E,H04F), C04C(H04G,H04H), C04D(H04Q,H04R), C04E(H04I,H04J),
 C04F(H04K,H04L), C04G(H04M,H04N), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00U(H00U), C00X(H00X), C010(H010), C012(H012), C015(H015), C016(H016),
 C017(H017), C01A(H01A), C01E(H01E), C01F(H01F), C01H(H01H), C01J(H01J),
 C01K(H01K), C01M(H01M), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01X(H01X), C01Y(H01Y), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C028(H028), C02A(H02A), C02C(H02C),
 C02E(H02E), C02F(H02F), C02H(H02K), C02M(H02M), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X),
 C02Y(H02Y), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C037(H037), C038(H038), C039(H039), C03D(H03Q), C03E(H03E),
 C03F(H03R), C03H(H03H), C03I(H5), C03L(H03Z), C03N(H03), C03P(H1), C03S(H03S),
 C03T(H3), C03V(H7), C03W(H6), C03X(H8), C040(H040), C041(H041), C043(H043),
 C044(H044), C047(H047), C04B(H04S), C04H(H04W), C04M(H04X), C04O(H04Y),
 C04U(H04Z), C04Q(H04), C04L(H10), C04N(H11), C04R(H13), C04S(H14), C04T(H15)
5.c Fitted hexagon refined as free rotating group:
 C04I(C04H,C04M,C04O,C04U,C04Q)
5.d Idealised Me refined as rotating group:
 C04J(H04T,H04U,H04V), C04P(H12,HB,HC), C04V(H9,HD,HE), C2(H2A,H2B,H2C),
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.40193(14) 0.23971(14) 0.34738(11) 0.0726(7) Uani 1 1 d . . . . .
O002 O 0.07826(15) 0.25701(14) 0.15930(12) 0.0744(7) Uani 1 1 d . . . . .
O003 O 0.15115(15) 0.31967(16) 0.23799(12) 0.0788(8) Uani 1 1 d . . . . .
O004 O 0.33038(13) 0.29550(15) 0.26511(11) 0.0746(8) Uani 1 1 d . . . . .
O005 O 0.32526(16) -0.10028(16) 0.22015(13) 0.0848(9) Uani 1 1 d . . . . .
O006 O 0.28663(18) -0.04671(16) 0.13189(13) 0.0888(9) Uani 1 1 d . . . . .
O007 O 0.19235(17) -0.08658(16) 0.28290(14) 0.0880(9) Uani 1 1 d . . . . .
O008 O 0.28825(17) 0.19822(17) 0.18390(14) 0.0888(9) Uani 1 1 d . . . . .
O009 O 0.42552(18) -0.03702(17) 0.29620(14) 0.0921(10) Uani 1 1 d . . . . .
O00A O 0.09636(19) -0.02060(17) 0.20577(14) 0.0945(10) Uani 1 1 d . . . . .
O00B O 0.45641(16) 0.09541(16) 0.30956(13) 0.0852(9) Uani 1 1 d . . . . .
O00C O 0.04477(17) 0.10709(16) 0.20015(15) 0.0920(10) Uani 1 1 d . . . . .
O00D O 0.27589(18) 0.08874(19) 0.10960(15) 0.0984(11) Uani 1 1 d . . . . .
O00E O 0.2481(3) -0.03505(18) 0.37403(16) 0.1154(14) Uani 1 1 d . . . . .
C00F C -0.0409(2) 0.3598(2) 0.18588(18) 0.0757(11) Uani 1 1 d . . . . .
H00F H -0.085563 0.365802 0.176212 0.091 Uiso 1 1 calc R U . . .
O00G O 0.1857(2) 0.2067(2) 0.29860(19) 0.1120(13) Uani 1 1 d D . . . .
C00H C 0.5230(2) 0.3351(2) 0.31369(18) 0.0740(11) Uani 1 1 d . . . . .
H00H H 0.567723 0.340007 0.322625 0.089 Uiso 1 1 calc R U . . .
C00I C -0.0150(2) 0.3168(2) 0.15961(17) 0.0717(11) Uani 1 1 d . . . . .
C00J C 0.4850(2) 0.3664(2) 0.27245(17) 0.0730(11) Uani 1 1 d . . . . .
H00J H 0.504224 0.392990 0.253499 0.088 Uiso 1 1 calc R U . . .
C00K C 0.3818(2) 0.4134(2) 0.23077(16) 0.0719(11) Uani 1 1 d . . . . .
C00L C 0.1012(2) 0.4403(2) 0.26724(17) 0.0747(11) Uani 1 1 d . . . . .
C00M C 0.1380(2) 0.5647(2) 0.27813(17) 0.0747(11) Uani 1 1 d . . . . .
C00N C 0.0492(2) 0.3021(2) 0.18120(17) 0.0708(10) Uani 1 1 d . . . . .
C00O C 0.5480(2) 0.3099(2) 0.48551(18) 0.0753(11) Uani 1 1 d . . . . .
H00O H 0.529354 0.320177 0.512048 0.090 Uiso 1 1 calc R U . . .
C00P C 0.0631(2) 0.3869(2) 0.24198(16) 0.0729(11) Uani 1 1 d . . . . .
C00Q C -0.0032(2) 0.3933(2) 0.22525(18) 0.0771(12) Uani 1 1 d . . . . .
H00Q H -0.022676 0.422295 0.242100 0.092 Uiso 1 1 calc R U . . .
C00R C 0.1490(2) 0.4626(3) 0.24699(18) 0.0782(12) Uani 1 1 d . . . . .
H00R H 0.169971 0.435595 0.229686 0.094 Uiso 1 1 calc R U . . .
C00S C 0.6143(2) 0.3070(2) 0.49712(17) 0.0721(10) Uani 1 1 d . . . . .
C00T C 0.0881(2) 0.3357(2) 0.22199(17) 0.0714(11) Uani 1 1 d . . . . .
C00U C -0.1556(2) 0.2961(2) 0.04373(19) 0.0780(12) Uani 1 1 d . . . . .
H00U H -0.199555 0.286727 0.035877 0.094 Uiso 1 1 calc R U . . .
C00V C 0.4316(2) 0.2813(2) 0.32263(17) 0.0710(10) Uani 1 1 d . . . . .
C00W C 0.3930(2) 0.3122(2) 0.27983(16) 0.0686(10) Uani 1 1 d . . . . .
C00X C 0.5091(2) 0.2981(2) 0.43679(17) 0.0732(11) Uani 1 1 d . . . . .
H00X H 0.464343 0.300359 0.430518 0.088 Uiso 1 1 calc R U . . .
C00Y C 0.4960(2) 0.2958(2) 0.34276(16) 0.0712(10) Uani 1 1 d . . . . .
C00Z C 0.6549(2) 0.3416(2) 0.54111(17) 0.0748(11) Uani 1 1 d . . . . .
C010 C -0.1173(2) 0.2879(2) 0.0934(2) 0.0803(12) Uani 1 1 d . . . . .
H010 H -0.135579 0.273591 0.119157 0.096 Uiso 1 1 calc R U . . .
O011 O 0.2154(2) 0.0896(2) 0.3597(2) 0.1253(15) Uani 1 1 d . . . . .
C012 C 0.6377(2) 0.2820(2) 0.45863(18) 0.0809(12) Uani 1 1 d . . . . .
H012 H 0.681407 0.271826 0.466469 0.097 Uiso 1 1 calc R U . . .
C013 C 0.5343(2) 0.2830(2) 0.39659(17) 0.0718(10) Uani 1 1 d . . . . .
C014 C 0.3520(2) 0.5397(2) 0.21770(16) 0.0727(11) Uani 1 1 d . . . . .
C015 C 0.3237(2) 0.5015(2) 0.24660(17) 0.0778(12) Uani 1 1 d . . . . .
H015 H 0.293933 0.518471 0.262210 0.093 Uiso 1 1 calc R U . . .
C016 C 0.0810(3) 0.4790(2) 0.30017(18) 0.0843(13) Uani 1 1 d . . . . .
H016 H 0.054252 0.463291 0.319232 0.101 Uiso 1 1 calc R U . . .
C017 C 0.3385(2) 0.6334(2) 0.26813(18) 0.0796(12) Uani 1 1 d . . . . .
H017 H 0.303675 0.615806 0.277237 0.095 Uiso 1 1 calc R U . . .
C018 C -0.2023(2) 0.6529(2) -0.07908(17) 0.0748(11) Uani 1 1 d . . . . .
C019 C 0.4186(2) 0.3603(2) 0.25741(16) 0.0724(11) Uani 1 1 d . . . . .
C01A C 0.4015(2) 0.4489(2) 0.19527(17) 0.0767(11) Uani 1 1 d . . . . .
H01A H 0.425814 0.430394 0.175356 0.092 Uiso 1 1 calc R U . . .
C01B C -0.1753(2) 0.7074(2) -0.04836(18) 0.0759(11) Uani 1 1 d . . . . .
C01C C -0.0524(2) 0.3002(2) 0.10663(18) 0.0739(11) Uani 1 1 d . . . . .
C01D C 0.7141(2) 0.4450(2) 0.59853(16) 0.0772(12) Uani 1 1 d . . . . .
C01E C 0.0988(2) 0.5395(2) 0.30586(18) 0.0815(12) Uani 1 1 d . . . . .
H01E H 0.084418 0.564590 0.328886 0.098 Uiso 1 1 calc R U . . .
C01F C 0.3378(2) 0.4401(2) 0.25300(17) 0.0755(11) Uani 1 1 d . . . . .
H01F H 0.317585 0.415647 0.272693 0.091 Uiso 1 1 calc R U . . .
C01G C 0.0937(2) 0.7393(2) 0.20804(17) 0.0742(11) Uani 1 1 d . . . . .
C01H C 0.3866(2) 0.5101(2) 0.18842(17) 0.0793(12) Uani 1 1 d . . . . .
H01H H 0.400075 0.532698 0.163414 0.095 Uiso 1 1 calc R U . . .
C01I C -0.1704(2) 0.3531(2) -0.03995(18) 0.0775(11) Uani 1 1 d . . . . .
C01J C -0.1845(2) 0.7145(2) 0.00082(18) 0.0779(12) Uani 1 1 d . . . . .
H01J H -0.218548 0.693715 0.008745 0.093 Uiso 1 1 calc R U . . .
C01K C 0.1659(2) 0.5234(2) 0.25201(18) 0.0774(12) Uani 1 1 d . . . . .
H01K H 0.197561 0.537655 0.237147 0.093 Uiso 1 1 calc R U . . .
C01L C 0.3589(2) 0.6061(2) 0.22842(17) 0.0766(12) Uani 1 1 d . . . . .
C01M C -0.0265(2) 0.3117(2) 0.06599(18) 0.0769(11) Uani 1 1 d . . . . .
H01M H 0.018258 0.313231 0.072524 0.092 Uiso 1 1 calc R U . . .
C01N C -0.2248(2) 0.5274(2) -0.10487(17) 0.0778(12) Uani 1 1 d . . . . .
C01O C 0.5988(2) 0.2715(2) 0.40940(18) 0.0786(12) Uani 1 1 d . . . . .
H01O H 0.616752 0.256051 0.383875 0.094 Uiso 1 1 calc R U . . .
C01P C -0.0649(2) 0.3209(2) 0.01639(18) 0.0800(12) Uani 1 1 d . . . . .
H01P H -0.045981 0.329430 -0.010342 0.096 Uiso 1 1 calc R U . . .
C01Q C 0.2972(2) -0.1379(2) 0.1794(2) 0.0782(12) Uani 1 1 d . . . . .
C01R C -0.1295(2) 0.7455(2) -0.05946(19) 0.0791(12) Uani 1 1 d . . . . .
H01R H -0.125289 0.746122 -0.093422 0.095 Uiso 1 1 calc R U . . .
C01S C 0.4002(3) 0.6424(2) 0.20975(19) 0.0841(13) Uani 1 1 d . . . . .
H01S H 0.408829 0.631033 0.178533 0.101 Uiso 1 1 calc R U . . .
C01T C -0.1762(2) 0.5602(3) -0.11740(18) 0.0820(12) Uani 1 1 d . . . . .
H01T H -0.150138 0.539897 -0.134833 0.098 Uiso 1 1 calc R U . . .
C01U C 0.3668(2) 0.6838(2) 0.2939(2) 0.0811(12) Uani 1 1 d . . . . .
H01U H 0.351635 0.699834 0.320785 0.097 Uiso 1 1 calc R U . . .
C01V C 0.7281(2) 0.5110(2) 0.60725(17) 0.0782(12) Uani 1 1 d . . . . .
C01W C -0.1310(2) 0.3180(2) 0.00481(18) 0.0769(11) Uani 1 1 d . . . . .
C01X C 0.0686(2) 0.7778(2) 0.11718(19) 0.0802(12) Uani 1 1 d . . . . .
H01X H 0.110597 0.770561 0.115520 0.096 Uiso 1 1 calc R U . . .
C01Y C -0.1451(2) 0.7511(2) 0.03741(19) 0.0800(12) Uani 1 1 d . . . . .
H01Y H -0.152767 0.755218 0.070059 0.096 Uiso 1 1 calc R U . . .
C01Z C 0.4644(2) 0.7485(2) 0.32123(19) 0.0785(12) Uani 1 1 d . . . . .
C020 C 0.1358(2) 0.6311(2) 0.26593(17) 0.0752(11) Uani 1 1 d . . . . .
C021 C 0.5049(3) 0.7745(2) 0.4112(2) 0.0841(13) Uani 1 1 d . . . . .
H021 H 0.496505 0.785200 0.442624 0.101 Uiso 1 1 calc R U . . .
C022 C 0.7072(2) 0.6847(3) 0.4935(2) 0.0850(13) Uani 1 1 d . . . . .
H022 H 0.740590 0.659982 0.488737 0.102 Uiso 1 1 calc R U . . .
C023 C 0.4548(2) 0.7648(2) 0.3680(2) 0.0824(12) Uani 1 1 d . . . . .
H023 H 0.412679 0.769349 0.370201 0.099 Uiso 1 1 calc R U . . .
C024 C -0.1462(3) 0.3741(2) -0.07955(18) 0.0813(12) Uani 1 1 d . . . . .
H024 H -0.112707 0.352457 -0.087440 0.098 Uiso 1 1 calc R U . . .
C025 C 0.4176(2) 0.7127(2) 0.28186(18) 0.0771(12) Uani 1 1 d . . . . .
C026 C 0.0216(2) 0.7886(2) 0.07251(19) 0.0806(12) Uani 1 1 d . . . . .
H026 H 0.031619 0.787581 0.040630 0.097 Uiso 1 1 calc R U . . .
C027 C 0.6973(2) 0.6874(2) 0.54200(19) 0.0806(12) Uani 1 1 d . . . . .
C028 C 0.7164(2) 0.3592(2) 0.5424(2) 0.0818(12) Uani 1 1 d . . . . .
H028 H 0.739002 0.336272 0.523526 0.098 Uiso 1 1 calc R U . . .
C029 C -0.2195(2) 0.4598(2) -0.09623(17) 0.0781(12) Uani 1 1 d . . . . .
C02A C -0.1707(2) 0.4260(2) -0.10725(18) 0.0832(13) Uani 1 1 d . . . . .
H02A H -0.154040 0.439030 -0.134298 0.100 Uiso 1 1 calc R U . . .
C02B C 0.2523(2) 0.2484(2) 0.19448(19) 0.0757(11) Uani 1 1 d . . . . .
H02G H 0.232649 0.236753 0.221773 0.091 Uiso 1 1 calc R U . . .
H02H H 0.217953 0.258745 0.163118 0.091 Uiso 1 1 calc R U . . .
C02C C -0.1654(2) 0.6209(2) -0.10515(18) 0.0813(12) Uani 1 1 d . . . . .
H02C H -0.132349 0.641647 -0.114494 0.098 Uiso 1 1 calc R U . . .
C02D C 0.2745(2) -0.1083(3) 0.1321(2) 0.0822(13) Uani 1 1 d . . . . .
C02E C -0.2681(2) 0.5627(3) -0.08816(19) 0.0813(12) Uani 1 1 d . . . . .
H02E H -0.306228 0.544370 -0.085483 0.098 Uiso 1 1 calc R U . . .
C02F C 0.0908(3) 0.6705(2) 0.2767(2) 0.0849(13) Uani 1 1 d . . . . .
H02F H 0.073767 0.660755 0.304326 0.102 Uiso 1 1 calc R U . . .
C02G C 0.2941(2) 0.3033(2) 0.21158(16) 0.0747(11) Uani 1 1 d . . . . .
H02I H 0.323323 0.307816 0.189882 0.090 Uiso 1 1 calc R U . . .
H02J H 0.267796 0.340638 0.207797 0.090 Uiso 1 1 calc R U . . .
C02H C 0.7452(2) 0.4094(2) 0.5707(2) 0.0840(13) Uani 1 1 d . . . . .
H02K H 0.787259 0.419835 0.571044 0.101 Uiso 1 1 calc R U . . .
C02I C 0.7202(2) 0.6361(2) 0.57778(19) 0.0835(13) Uani 1 1 d . . . . .
C02J C 0.2214(2) -0.1252(2) 0.3216(2) 0.0808(12) Uani 1 1 d . . . . .
C02K C -0.0405(2) 0.8010(2) 0.07264(19) 0.0807(12) Uani 1 1 d . . . . .
C02L C 0.0564(2) 0.7770(2) 0.1650(2) 0.0799(12) Uani 1 1 d . . . . .
C02M C 0.6529(3) 0.7318(2) 0.5486(2) 0.0851(13) Uani 1 1 d . . . . .
H02M H 0.648918 0.739460 0.582013 0.102 Uiso 1 1 calc R U . . .
C02N C 0.6202(2) 0.7537(2) 0.4567(2) 0.0843(13) Uani 1 1 d . . . . .
C02O C -0.0937(2) 0.7827(2) 0.02799(19) 0.0778(12) Uani 1 1 d . . . . .
C02P C -0.2272(2) 0.3794(3) -0.0375(2) 0.0883(14) Uani 1 1 d . . . . .
H02P H -0.249706 0.361397 -0.016049 0.106 Uiso 1 1 calc R U . . .
C02Q C -0.0905(2) 0.7819(2) -0.02243(18) 0.0795(12) Uani 1 1 d . . . . .
H02Q H -0.060453 0.807356 -0.031663 0.095 Uiso 1 1 calc R U . . .
C02R C -0.2570(2) 0.6238(2) -0.07541(19) 0.0813(12) Uani 1 1 d . . . . .
H02R H -0.287401 0.646232 -0.063896 0.098 Uiso 1 1 calc R U . . .
C02S C 0.3586(2) -0.1272(2) 0.2683(2) 0.0839(13) Uani 1 1 d . . . . .
H02L H 0.395867 -0.150265 0.264669 0.101 Uiso 1 1 calc R U . . .
H02N H 0.330503 -0.155814 0.279860 0.101 Uiso 1 1 calc R U . . .
C02T C 0.7755(2) 0.5397(3) 0.58978(19) 0.0840(13) Uani 1 1 d . . . . .
H02T H 0.811345 0.516573 0.587848 0.101 Uiso 1 1 calc R U . . .
C02U C 0.4284(3) 0.6933(3) 0.2350(2) 0.0852(13) Uani 1 1 d . . . . .
H02U H 0.455953 0.716520 0.220875 0.102 Uiso 1 1 calc R U . . .
C02V C 0.1477(2) 0.7071(3) 0.2038(2) 0.0863(14) Uani 1 1 d . . . . .
H02V H 0.170403 0.721532 0.181011 0.104 Uiso 1 1 calc R U . . .
C02W C 0.1679(2) 0.6547(3) 0.2323(2) 0.0846(13) Uani 1 1 d . . . . .
H02W H 0.204620 0.634254 0.229045 0.102 Uiso 1 1 calc R U . . .
C02X C 0.6302(3) 0.3697(3) 0.57794(19) 0.0900(14) Uani 1 1 d . . . . .
H02X H 0.592561 0.353827 0.583750 0.108 Uiso 1 1 calc R U . . .
C02Y C 0.6702(2) 0.7167(3) 0.4523(2) 0.0863(13) Uani 1 1 d . . . . .
H02Y H 0.678767 0.713659 0.419881 0.104 Uiso 1 1 calc R U . . .
C02Z C 0.1604(3) -0.1123(3) 0.2339(2) 0.0886(13) Uani 1 1 d . . . . .
H02B H 0.122218 -0.134870 0.236080 0.106 Uiso 1 1 calc R U . . .
H02D H 0.188808 -0.141254 0.223045 0.106 Uiso 1 1 calc R U . . .
C030 C -0.2517(2) 0.4313(3) -0.0658(2) 0.0875(13) Uani 1 1 d . . . . .
H030 H -0.291219 0.447353 -0.064075 0.105 Uiso 1 1 calc R U . . .
C031 C 0.6158(2) 0.7637(2) 0.5072(2) 0.0828(12) Uani 1 1 d . . . . .
H031 H 0.586532 0.793033 0.512717 0.099 Uiso 1 1 calc R U . . .
C032 C 0.0707(3) 0.7229(2) 0.2485(2) 0.0849(13) Uani 1 1 d . . . . .
H032 H 0.040160 0.748274 0.257145 0.102 Uiso 1 1 calc R U . . .
C033 C 0.2912(2) -0.2010(3) 0.1826(2) 0.0855(13) Uani 1 1 d . . . . .
H033 H 0.308692 -0.221526 0.214426 0.103 Uiso 1 1 calc R U . . .
C034 C 0.6839(3) 0.5507(3) 0.6189(2) 0.0939(15) Uani 1 1 d . . . . .
H034 H 0.655665 0.535089 0.636737 0.113 Uiso 1 1 calc R U . . .
C035 C 0.2255(2) -0.1887(3) 0.3174(2) 0.0891(14) Uani 1 1 d . . . . .
H035 H 0.205025 -0.208661 0.285864 0.107 Uiso 1 1 calc R U . . .
C036 C 0.5680(2) 0.7689(2) 0.4098(2) 0.0850(13) Uani 1 1 d . . . . .
C037 C 0.7716(2) 0.6002(3) 0.5754(2) 0.0854(13) Uani 1 1 d . . . . .
H037 H 0.804549 0.617718 0.563725 0.102 Uiso 1 1 calc R U . . .
C038 C 0.6590(3) 0.4194(3) 0.6058(2) 0.0900(14) Uani 1 1 d . . . . .
H038 H 0.640989 0.436892 0.630526 0.108 Uiso 1 1 calc R U . . .
C039 C 0.2599(3) -0.2227(3) 0.3600(3) 0.0924(15) Uani 1 1 d . . . . .
H039 H 0.262239 -0.265884 0.357326 0.111 Uiso 1 1 calc R U . . .
C03A C 0.1420(3) -0.0622(3) 0.1960(2) 0.0968(15) Uani 1 1 d . . . . .
H03A H 0.180498 -0.038909 0.195662 0.116 Uiso 1 1 calc R U . . .
H03B H 0.124299 -0.080126 0.161324 0.116 Uiso 1 1 calc R U . . .
C03B C 0.4291(3) 0.1792(2) 0.3536(2) 0.0836(12) Uani 1 1 d . . . . .
H03M H 0.412514 0.156023 0.378390 0.100 Uiso 1 1 calc R U . . .
H03N H 0.475694 0.182346 0.367847 0.100 Uiso 1 1 calc R U . . .
C03C C 0.3797(3) -0.0762(3) 0.3069(2) 0.0918(14) Uani 1 1 d . . . . .
H03O H 0.342138 -0.051590 0.307708 0.110 Uiso 1 1 calc R U . . .
H03P H 0.397465 -0.094190 0.341525 0.110 Uiso 1 1 calc R U . . .
C03D C 0.2594(2) -0.2337(3) 0.1391(3) 0.0925(15) Uani 1 1 d . . . . .
H03Q H 0.255479 -0.276835 0.140994 0.111 Uiso 1 1 calc R U . . .
C03E C -0.0490(3) 0.8143(3) 0.1207(2) 0.0935(15) Uani 1 1 d . . . . .
H03E H -0.087998 0.831481 0.122461 0.112 Uiso 1 1 calc R U . . .
C03F C 0.5274(3) 0.7526(3) 0.3179(2) 0.0939(15) Uani 1 1 d . . . . .
H03R H 0.535348 0.748073 0.285420 0.113 Uiso 1 1 calc R U . . .
C03G C 0.4478(3) 0.0595(2) 0.2642(2) 0.0840(13) Uani 1 1 d . . . . .
H03T H 0.489152 0.041344 0.264411 0.101 Uiso 1 1 calc R U . . .
H03U H 0.434555 0.086793 0.233878 0.101 Uiso 1 1 calc R U . . .
C03H C -0.0022(3) 0.8030(3) 0.1652(2) 0.0893(14) Uani 1 1 d . . . . .
H03H H -0.009382 0.812997 0.197262 0.107 Uiso 1 1 calc R U . . .
C03I C 0.5069(3) 0.0708(3) 0.1486(2) 0.0929(14) Uani 1 1 d . U . . .
H5 H 0.523563 0.095031 0.178463 0.111 Uiso 1 1 calc R U . . .
C03J C 0.3124(3) 0.0436(3) 0.0926(2) 0.0949(15) Uani 1 1 d . . . . .
H03V H 0.354238 0.039944 0.118567 0.114 Uiso 1 1 calc R U . . .
H03W H 0.319934 0.057823 0.060090 0.114 Uiso 1 1 calc R U . . .
C03K C 0.4135(2) 0.1452(2) 0.3030(2) 0.0833(12) Uani 1 1 d . . . . .
H03X H 0.369251 0.130182 0.293676 0.100 Uiso 1 1 calc R U . . .
H03Y H 0.418476 0.172479 0.275174 0.100 Uiso 1 1 calc R U . . .
C03L C 0.5772(3) 0.7629(3) 0.3609(2) 0.1000(17) Uani 1 1 d . . . . .
H03Z H 0.618873 0.765937 0.357405 0.120 Uiso 1 1 calc R U . . .
C03M C 0.1830(3) 0.3201(3) 0.29228(19) 0.0881(14) Uani 1 1 d D . . . .
H03C H 0.169753 0.356117 0.308755 0.106 Uiso 0.767(14) 1 calc R U P A 1
H03D H 0.229525 0.321962 0.298096 0.106 Uiso 0.767(14) 1 calc R U P A 1
H03F H 0.150647 0.329509 0.310222 0.106 Uiso 0.233(14) 1 calc R U P A 2
H03G H 0.213081 0.354810 0.298765 0.106 Uiso 0.233(14) 1 calc R U P A 2
C03N C 0.2415(3) -0.1419(3) 0.0894(2) 0.0918(14) Uani 1 1 d . . . . .
H03 H 0.224050 -0.121917 0.057411 0.110 Uiso 1 1 calc R U . . .
C03O C 0.0513(3) 0.1972(2) 0.1564(2) 0.0875(13) Uani 1 1 d . . . . .
H03I H 0.061752 0.173766 0.128593 0.105 Uiso 1 1 calc R U . . .
H03J H 0.004541 0.200423 0.147978 0.105 Uiso 1 1 calc R U . . .
C03P C 0.2338(3) -0.2043(3) 0.0932(3) 0.0973(16) Uani 1 1 d . . . . .
H1 H 0.210609 -0.226780 0.063953 0.117 Uiso 1 1 calc R U . . .
C03Q C 0.2495(3) -0.0969(2) 0.3690(2) 0.0894(14) Uani 1 1 d . . . . .
C03R C 0.2824(3) -0.0176(3) 0.0839(2) 0.0939(15) Uani 1 1 d . . . . .
H2 H 0.237293 -0.013479 0.063926 0.113 Uiso 1 1 calc R U . . .
H H 0.303944 -0.043068 0.063667 0.113 Uiso 1 1 calc R U . . .
C03S C 0.2897(3) -0.1948(3) 0.4048(3) 0.0969(16) Uani 1 1 d . . . . .
H03S H 0.314397 -0.218407 0.432800 0.116 Uiso 1 1 calc R U . . .
C03T C 0.6802(3) 0.6116(3) 0.6053(2) 0.0904(14) Uani 1 1 d . . . . .
H3 H 0.650370 0.637315 0.614621 0.108 Uiso 1 1 calc R U . . .
C03U C -0.0513(3) 0.5326(3) 0.0569(2) 0.0984(16) Uani 1 1 d . . . . .
C03V C -0.0532(3) 0.5949(3) 0.0576(2) 0.0959(15) Uani 1 1 d . . . . .
H7 H -0.075300 0.616202 0.027228 0.115 Uiso 1 1 calc R U . . .
C03W C 0.5127(3) 0.0096(3) 0.1514(2) 0.0995(15) Uani 1 1 d . U . . .
H6 H 0.533648 -0.009680 0.183149 0.119 Uiso 1 1 calc R U . . .
C03X C -0.0198(3) 0.5018(3) 0.1022(3) 0.1022(17) Uani 1 1 d . . . . .
H8 H -0.018291 0.458412 0.102647 0.123 Uiso 1 1 calc R U . . .
C03Y C 0.4005(3) 0.0095(2) 0.2579(2) 0.0883(13) Uani 1 1 d . . . . .
H4 H 0.360280 0.025846 0.262288 0.106 Uiso 1 1 calc R U . . .
HA H 0.391579 -0.008255 0.222996 0.106 Uiso 1 1 calc R U . . .
C03Z C 0.0757(3) 0.1653(3) 0.2050(2) 0.0875(13) Uani 1 1 d . . . . .
H03K H 0.122150 0.159849 0.212822 0.105 Uiso 1 1 calc R U . . .
H03L H 0.066703 0.189101 0.233263 0.105 Uiso 1 1 calc R U . . .
C040 C 0.0066(3) 0.5964(3) 0.1454(2) 0.1011(17) Uani 1 1 d . . . . .
H040 H 0.026328 0.618476 0.175985 0.121 Uiso 1 1 calc R U . . .
C041 C 0.2848(3) -0.1324(3) 0.4103(2) 0.0979(16) Uani 1 1 d . . . . .
H041 H 0.305358 -0.113491 0.442225 0.118 Uiso 1 1 calc R U . . .
C042 C 0.2065(4) 0.0554(3) 0.4015(3) 0.122(2) Uani 1 1 d . . . . .
H04A H 0.167860 0.069960 0.409861 0.146 Uiso 1 1 calc R U . . .
H04B H 0.243140 0.061716 0.432199 0.146 Uiso 1 1 calc R U . . .
C043 C 0.0090(3) 0.5344(3) 0.1460(2) 0.0980(16) Uani 1 1 d . . . . .
H043 H 0.030564 0.513434 0.176689 0.118 Uiso 1 1 calc R U . . .
C044 C 0.4766(3) 0.0984(3) 0.1023(3) 0.1062(16) Uani 1 1 d . U . . .
H044 H 0.472323 0.141611 0.100066 0.127 Uiso 1 1 calc R U . . .
C045 C 0.0710(3) 0.0705(3) 0.2444(2) 0.0991(16) Uani 1 1 d . . . . .
H04C H 0.036854 0.045169 0.251141 0.119 Uiso 1 1 calc R U . . .
H04D H 0.087471 0.097638 0.274505 0.119 Uiso 1 1 calc R U . . .
C046 C 0.2491(3) 0.1439(3) 0.1748(3) 0.1010(16) Uani 1 1 d . . . . .
H04O H 0.210476 0.151827 0.146145 0.121 Uiso 1 1 calc R U . . .
H04P H 0.235613 0.134856 0.205957 0.121 Uiso 1 1 calc R U . . .
C047 C -0.0236(3) 0.6277(3) 0.1017(3) 0.1032(17) Uani 1 1 d . . . . .
H047 H -0.024297 0.671085 0.101465 0.124 Uiso 1 1 calc R U . . .
C048 C 0.1237(3) 0.0293(3) 0.2392(2) 0.1052(19) Uani 1 1 d . . . . .
H04E H 0.153297 0.052382 0.224596 0.126 Uiso 1 1 calc R U . . .
H04F H 0.147705 0.013492 0.273394 0.126 Uiso 1 1 calc R U . . .
C049 C 0.4524(3) 0.0624(5) 0.0591(3) 0.1197(19) Uani 1 1 d . U . . .
C04A C 0.4578(4) 0.0033(5) 0.0621(3) 0.124(2) Uani 1 1 d . U . . .
C04B C 0.4880(4) -0.0249(4) 0.1076(3) 0.1192(18) Uani 1 1 d . U . . .
H04S H 0.491839 -0.068186 0.109001 0.143 Uiso 1 1 calc R U . . .
C04C C 0.1999(4) -0.0114(3) 0.3885(4) 0.147(3) Uani 1 1 d . . . . .
H04G H 0.195591 -0.034115 0.418947 0.176 Uiso 1 1 calc R U . . .
H04H H 0.160257 -0.017566 0.360385 0.176 Uiso 1 1 calc R U . . .
C04D C 0.2829(3) 0.0893(3) 0.1619(2) 0.1066(17) Uani 1 1 d . . . . .
H04Q H 0.328445 0.091173 0.180991 0.128 Uiso 1 1 calc R U . . .
H04R H 0.264853 0.051447 0.171992 0.128 Uiso 1 1 calc R U . . .
C04E C 0.2435(3) 0.1817(4) 0.3274(3) 0.116(2) Uani 1 1 d . . . . .
H04I H 0.275191 0.215050 0.337000 0.139 Uiso 1 1 calc R U . . .
H04J H 0.258540 0.152785 0.305245 0.139 Uiso 1 1 calc R U . . .
C04F C 0.2412(4) 0.1506(3) 0.3729(3) 0.120(2) Uani 1 1 d . . . . .
H04K H 0.214156 0.173669 0.390115 0.144 Uiso 1 1 calc R U . . .
H04L H 0.284380 0.147781 0.397012 0.144 Uiso 1 1 calc R U . . .
C04G C 0.1647(4) 0.2602(4) 0.3156(3) 0.099(3) Uani 0.767(14) 1 d D . P A 1
H04M H 0.182020 0.262155 0.353567 0.118 Uiso 0.767(14) 1 calc R U P A 1
H04N H 0.117890 0.258329 0.307610 0.118 Uiso 0.767(14) 1 calc R U P A 1
C04I C 0.0947(3) 0.0008(3) 0.0218(3) 0.140(3) Uani 1 1 d G U . . .
C04H C 0.0994(3) -0.0626(3) 0.0248(2) 0.148(3) Uani 1 1 d G U . . .
H04W H 0.115398 -0.081915 0.057255 0.178 Uiso 1 1 calc R U . . .
C04M C 0.0808(4) -0.0976(3) -0.0198(3) 0.177(4) Uani 1 1 d G U . . .
H04X H 0.084025 -0.140849 -0.017793 0.212 Uiso 1 1 calc R U . . .
C04O C 0.0574(4) -0.0693(5) -0.0674(2) 0.187(4) Uani 1 1 d G U . . .
H04Y H 0.044649 -0.093184 -0.097855 0.224 Uiso 1 1 calc R U . . .
C04U C 0.0526(4) -0.0059(5) -0.0704(2) 0.189(4) Uani 1 1 d G U . . .
H04Z H 0.036646 0.013415 -0.102870 0.226 Uiso 1 1 calc R U . . .
C04Q C 0.0713(4) 0.0291(3) -0.0258(3) 0.202(5) Uani 1 1 d G U . . .
H04 H 0.068019 0.072350 -0.027822 0.242 Uiso 1 1 calc R U . . .
C04J C -0.0846(4) 0.4973(5) 0.0093(3) 0.148(3) Uani 1 1 d . . . . .
H04T H -0.130016 0.507050 -0.000599 0.223 Uiso 1 1 calc R U . . .
H04U H -0.078830 0.453387 0.016208 0.223 Uiso 1 1 calc R U . . .
H04V H -0.066784 0.508446 -0.018783 0.223 Uiso 1 1 calc R U . . .
C04K C 0.5665(5) 0.0565(5) 0.4792(4) 0.160(3) Uani 1 1 d . U . . .
C04L C 0.6057(5) -0.0478(5) 0.5035(4) 0.156(3) Uani 1 1 d . U . . .
H10 H 0.628975 -0.075820 0.528547 0.187 Uiso 1 1 calc R U . . .
C04N C 0.5986(5) 0.0141(5) 0.5151(4) 0.162(3) Uani 1 1 d . U . . .
H11 H 0.616903 0.027493 0.549486 0.194 Uiso 1 1 calc R U . . .
C04P C 0.5555(6) 0.1193(4) 0.4930(5) 0.184(4) Uani 1 1 d . U . . .
H12 H 0.509867 0.128029 0.481970 0.276 Uiso 1 1 calc R U . . .
HB H 0.577523 0.147621 0.475842 0.276 Uiso 1 1 calc R U . . .
HC H 0.571666 0.124482 0.530373 0.276 Uiso 1 1 calc R U . . .
C04R C 0.5380(5) 0.0385(6) 0.4310(4) 0.166(3) Uani 1 1 d . U . . .
H13 H 0.515849 0.067112 0.405937 0.199 Uiso 1 1 calc R U . . .
C04S C 0.5760(6) -0.0654(5) 0.4525(5) 0.166(3) Uani 1 1 d . U . . .
H14 H 0.580192 -0.106297 0.442196 0.199 Uiso 1 1 calc R U . . .
C04T C 0.5417(5) -0.0253(6) 0.4177(4) 0.163(3) Uani 1 1 d . U . . .
H15 H 0.519610 -0.039064 0.384145 0.196 Uiso 1 1 calc R U . . .
C04V C 0.1091(6) 0.0347(7) 0.0707(6) 0.234(6) Uani 1 1 d . U . . .
H9 H 0.072813 0.032257 0.084914 0.352 Uiso 1 1 calc R U . . .
HD H 0.117513 0.077629 0.064546 0.352 Uiso 1 1 calc R U . . .
HE H 0.146556 0.016901 0.095172 0.352 Uiso 1 1 calc R U . . .
C2 C 0.4199(6) 0.0715(7) 0.0033(5) 0.112(4) Uani 0.5 1 d . U P . .
H2A H 0.399961 0.112003 -0.001869 0.168 Uiso 0.5 1 calc R U P . .
H2B H 0.387320 0.040030 -0.008516 0.168 Uiso 0.5 1 calc R U P . .
H2C H 0.450994 0.068607 -0.016335 0.168 Uiso 0.5 1 calc R U P . .
C1 C 0.4181(6) -0.0164(7) 0.0095(5) 0.113(4) Uani 0.5 1 d . . P . .
H1A H 0.384099 0.013423 -0.003770 0.170 Uiso 0.5 1 calc R U P . .
H1B H 0.399566 -0.056596 0.011909 0.170 Uiso 0.5 1 calc R U P . .
H1C H 0.444884 -0.018712 -0.013902 0.170 Uiso 0.5 1 calc R U P . .
C3 C 0.2193(8) 0.2649(6) 0.3186(6) 0.067(6) Uani 0.233(14) 1 d D . P A 2
H3A H 0.261916 0.264603 0.312932 0.080 Uiso 0.233(14) 1 calc R U P A 2
H3B H 0.224992 0.267764 0.356071 0.080 Uiso 0.233(14) 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
O001 C00V 1.396(5) . ?
O001 C03B 1.441(6) . ?
O002 C00N 1.395(5) . ?
O002 C03O 1.429(6) . ?
O003 C00T 1.376(5) . ?
O003 C03M 1.439(6) . ?
O004 C00W 1.369(5) . ?
O004 C02G 1.453(5) . ?
O005 C01Q 1.376(6) . ?
O005 C02S 1.429(6) . ?
O006 C02D 1.374(6) . ?
O006 C03R 1.427(6) . ?
O007 C02J 1.356(6) . ?
O007 C02Z 1.430(6) . ?
O008 C02B 1.428(6) . ?
O008 C046 1.446(7) . ?
O009 C03C 1.413(6) . ?
O009 C03Y 1.446(6) . ?
O00A C03A 1.432(7) . ?
O00A C048 1.436(7) . ?
O00B C03G 1.426(6) . ?
O00B C03K 1.418(6) . ?
O00C C03Z 1.432(6) . ?
O00C C045 1.420(6) . ?
O00D C03J 1.428(6) . ?
O00D C04D 1.380(7) . ?
O00E C03Q 1.362(7) . ?
O00E C04C 1.334(8) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.395(6) . ?
C00F C00Q 1.364(7) . ?
O00G C04E 1.400(8) . ?
O00G C04G 1.383(8) . ?
O00G C3 1.494(14) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.373(7) . ?
C00H C00Y 1.406(6) . ?
C00I C00N 1.403(6) . ?
C00I C01C 1.483(7) . ?
C00J H00J 0.9500 . ?
C00J C019 1.407(6) . ?
C00K C019 1.480(7) . ?
C00K C01A 1.398(6) . ?
C00K C01F 1.402(6) . ?
C00L C00P 1.486(7) . ?
C00L C00R 1.404(7) . ?
C00L C016 1.391(6) . ?
C00M C01E 1.405(7) . ?
C00M C01K 1.391(6) . ?
C00M C020 1.487(7) . ?
C00N C00T 1.399(7) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.403(6) . ?
C00O C00X 1.378(6) . ?
C00P C00Q 1.406(7) . ?
C00P C00T 1.419(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C01K 1.377(7) . ?
C00S C00Z 1.477(7) . ?
C00S C012 1.397(6) . ?
C00U H00U 0.9500 . ?
C00U C010 1.383(7) . ?
C00U C01W 1.398(7) . ?
C00V C00W 1.402(6) . ?
C00V C00Y 1.401(6) . ?
C00W C019 1.409(6) . ?
C00X H00X 0.9500 . ?
C00X C013 1.394(6) . ?
C00Y C013 1.489(6) . ?
C00Z C028 1.398(7) . ?
C00Z C02X 1.404(7) . ?
C010 H010 0.9500 . ?
C010 C01C 1.395(7) . ?
O011 C042 1.416(9) . ?
O011 C04F 1.455(8) . ?
C012 H012 0.9500 . ?
C012 C01O 1.384(7) . ?
C013 C01O 1.383(6) . ?
C014 C015 1.405(7) . ?
C014 C01H 1.402(6) . ?
C014 C01L 1.480(7) . ?
C015 H015 0.9500 . ?
C015 C01F 1.378(7) . ?
C016 H016 0.9500 . ?
C016 C01E 1.377(7) . ?
C017 H017 0.9500 . ?
C017 C01L 1.409(7) . ?
C017 C01U 1.357(7) . ?
C018 C01B 1.478(7) . ?
C018 C02C 1.404(6) . ?
C018 C02R 1.388(7) . ?
C01A H01A 0.9500 . ?
C01A C01H 1.379(7) . ?
C01B C01J 1.411(6) . ?
C01B C01R 1.404(7) . ?
C01C C01M 1.397(6) . ?
C01D C01V 1.481(7) . ?
C01D C02H 1.389(7) . ?
C01D C038 1.398(7) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G C02L 1.474(7) . ?
C01G C02V 1.414(7) . ?
C01G C032 1.377(7) . ?
C01H H01H 0.9500 . ?
C01I C01W 1.488(7) . ?
C01I C024 1.402(7) . ?
C01I C02P 1.391(7) . ?
C01J H01J 0.9500 . ?
C01J C01Y 1.374(7) . ?
C01K H01K 0.9500 . ?
C01L C01S 1.404(7) . ?
C01M H01M 0.9500 . ?
C01M C01P 1.384(7) . ?
C01N C01T 1.405(7) . ?
C01N C029 1.496(7) . ?
C01N C02E 1.398(7) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01W 1.398(7) . ?
C01Q C02D 1.394(7) . ?
C01Q C033 1.392(7) . ?
C01R H01R 0.9500 . ?
C01R C02Q 1.374(7) . ?
C01S H01S 0.9500 . ?
C01S C02U 1.361(8) . ?
C01T H01T 0.9500 . ?
C01T C02C 1.373(7) . ?
C01U H01U 0.9500 . ?
C01U C025 1.400(7) . ?
C01V C02T 1.409(7) . ?
C01V C034 1.404(8) . ?
C01X H01X 0.9500 . ?
C01X C026 1.371(7) . ?
C01X C02L 1.394(7) . ?
C01Y H01Y 0.9500 . ?
C01Y C02O 1.409(7) . ?
C01Z C023 1.387(7) . ?
C01Z C025 1.480(7) . ?
C01Z C03F 1.414(7) . ?
C020 C02F 1.403(7) . ?
C020 C02W 1.398(7) . ?
C021 H021 0.9500 . ?
C021 C023 1.377(7) . ?
C021 C036 1.403(7) . ?
C022 H022 0.9500 . ?
C022 C027 1.392(7) . ?
C022 C02Y 1.372(7) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02A 1.383(7) . ?
C025 C02U 1.420(7) . ?
C026 H026 0.9500 . ?
C026 C02K 1.391(7) . ?
C027 C02I 1.474(7) . ?
C027 C02M 1.422(8) . ?
C028 H028 0.9500 . ?
C028 C02H 1.385(7) . ?
C029 C02A 1.404(7) . ?
C029 C030 1.378(7) . ?
C02A H02A 0.9500 . ?
C02B H02G 0.9900 . ?
C02B H02H 0.9900 . ?
C02B C02G 1.502(7) . ?
C02C H02C 0.9500 . ?
C02D C03N 1.389(8) . ?
C02E H02E 0.9500 . ?
C02E C02R 1.384(7) . ?
C02F H02F 0.9500 . ?
C02F C032 1.381(8) . ?
C02G H02I 0.9900 . ?
C02G H02J 0.9900 . ?
C02H H02K 0.9500 . ?
C02I C037 1.393(7) . ?
C02I C03T 1.410(7) . ?
C02J C035 1.399(7) . ?
C02J C03Q 1.403(8) . ?
C02K C02O 1.479(7) . ?
C02K C03E 1.396(7) . ?
C02L C03H 1.409(7) . ?
C02M H02M 0.9500 . ?
C02M C031 1.374(7) . ?
C02N C02Y 1.396(8) . ?
C02N C031 1.415(7) . ?
C02N C036 1.489(7) . ?
C02O C02Q 1.386(7) . ?
C02P H02P 0.9500 . ?
C02P C030 1.390(7) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S H02L 0.9900 . ?
C02S H02N 0.9900 . ?
C02S C03C 1.511(8) . ?
C02T H02T 0.9500 . ?
C02T C037 1.374(8) . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C02W 1.383(7) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C038 1.372(7) . ?
C02Y H02Y 0.9500 . ?
C02Z H02B 0.9900 . ?
C02Z H02D 0.9900 . ?
C02Z C03A 1.478(8) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03D 1.388(8) . ?
C034 H034 0.9500 . ?
C034 C03T 1.379(8) . ?
C035 H035 0.9500 . ?
C035 C039 1.401(8) . ?
C036 C03L 1.401(8) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03S 1.351(9) . ?
C03A H03A 0.9900 . ?
C03A H03B 0.9900 . ?
C03B H03M 0.9900 . ?
C03B H03N 0.9900 . ?
C03B C03K 1.512(7) . ?
C03C H03O 0.9900 . ?
C03C H03P 0.9900 . ?
C03D H03Q 0.9500 . ?
C03D C03P 1.370(9) . ?
C03E H03E 0.9500 . ?
C03E C03H 1.368(8) . ?
C03F H03R 0.9500 . ?
C03F C03L 1.371(8) . ?
C03G H03T 0.9900 . ?
C03G H03U 0.9900 . ?
C03G C03Y 1.485(8) . ?
C03H H03H 0.9500 . ?
C03I H5 0.9500 . ?
C03I C03W 1.346(9) . ?
C03I C044 1.382(9) . ?
C03J H03V 0.9900 . ?
C03J H03W 0.9900 . ?
C03J C03R 1.483(8) . ?
C03K H03X 0.9900 . ?
C03K H03Y 0.9900 . ?
C03L H03Z 0.9500 . ?
C03M H03C 0.9900 . ?
C03M H03D 0.9900 . ?
C03M H03F 0.9900 . ?
C03M H03G 0.9900 . ?
C03M C04G 1.557(9) . ?
C03M C3 1.509(14) . ?
C03N H03 0.9500 . ?
C03N C03P 1.382(8) . ?
C03O H03I 0.9900 . ?
C03O H03J 0.9900 . ?
C03O C03Z 1.452(7) . ?
C03P H1 0.9500 . ?
C03Q C041 1.401(8) . ?
C03R H2 0.9900 . ?
C03R H 0.9900 . ?
C03S H03S 0.9500 . ?
C03S C041 1.381(9) . ?
C03T H3 0.9500 . ?
C03U C03V 1.364(9) . ?
C03U C03X 1.397(9) . ?
C03U C04J 1.504(9) . ?
C03V H7 0.9500 . ?
C03V C047 1.388(9) . ?
C03W H6 0.9500 . ?
C03W C04B 1.382(9) . ?
C03X H8 0.9500 . ?
C03X C043 1.375(9) . ?
C03Y H4 0.9900 . ?
C03Y HA 0.9900 . ?
C03Z H03K 0.9900 . ?
C03Z H03L 0.9900 . ?
C040 H040 0.9500 . ?
C040 C043 1.359(9) . ?
C040 C047 1.366(9) . ?
C041 H041 0.9500 . ?
C042 H04A 0.9900 . ?
C042 H04B 0.9900 . ?
C042 C04C 1.501(10) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C044 C049 1.384(11) . ?
C045 H04C 0.9900 . ?
C045 H04D 0.9900 . ?
C045 C048 1.507(9) . ?
C046 H04O 0.9900 . ?
C046 H04P 0.9900 . ?
C046 C04D 1.499(9) . ?
C047 H047 0.9500 . ?
C048 H04E 0.9900 . ?
C048 H04F 0.9900 . ?
C049 C04A 1.298(12) . ?
C049 C2 1.492(13) . ?
C04A C04B 1.371(11) . ?
C04A C1 1.507(13) . ?
C04B H04S 0.9500 . ?
C04C H04G 0.9900 . ?
C04C H04H 0.9900 . ?
C04D H04Q 0.9900 . ?
C04D H04R 0.9900 . ?
C04E H04I 0.9900 . ?
C04E H04J 0.9900 . ?
C04E C04F 1.423(10) . ?
C04F H04K 0.9900 . ?
C04F H04L 0.9900 . ?
C04G H04M 0.9900 . ?
C04G H04N 0.9900 . ?
C04I C04H 1.3900 . ?
C04I C04Q 1.3900 . ?
C04I C04V 1.473(14) . ?
C04H H04W 0.9500 . ?
C04H C04M 1.3900 . ?
C04M H04X 0.9500 . ?
C04M C04O 1.3900 . ?
C04O H04Y 0.9500 . ?
C04O C04U 1.3900 . ?
C04U H04Z 0.9500 . ?
C04U C04Q 1.3900 . ?
C04Q H04 0.9500 . ?
C04J H04T 0.9800 . ?
C04J H04U 0.9800 . ?
C04J H04V 0.9800 . ?
C04K C04N 1.383(14) . ?
C04K C04P 1.463(14) . ?
C04K C04R 1.337(13) . ?
C04L H10 0.9500 . ?
C04L C04N 1.409(14) . ?
C04L C04S 1.404(14) . ?
C04N H11 0.9500 . ?
C04P H12 0.9800 . ?
C04P HB 0.9800 . ?
C04P HC 0.9800 . ?
C04R H13 0.9500 . ?
C04R C04T 1.450(15) . ?
C04S H14 0.9500 . ?
C04S C04T 1.350(15) . ?
C04T H15 0.9500 . ?
C04V H9 0.9800 . ?
C04V HD 0.9800 . ?
C04V HE 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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
C00V O001 C03B 114.8(3) . . ?
C00N O002 C03O 116.0(4) . . ?
C00T O003 C03M 118.4(4) . . ?
C00W O004 C02G 118.8(3) . . ?
C01Q O005 C02S 118.9(4) . . ?
C02D O006 C03R 118.6(4) . . ?
C02J O007 C02Z 118.1(4) . . ?
C02B O008 C046 109.3(4) . . ?
C03C O009 C03Y 115.1(4) . . ?
C03A O00A C048 114.2(5) . . ?
C03K O00B C03G 113.2(4) . . ?
C045 O00C C03Z 110.8(4) . . ?
C04D O00D C03J 115.3(5) . . ?
C04C O00E C03Q 117.2(5) . . ?
C00I C00F H00F 119.5 . . ?
C00Q C00F H00F 119.5 . . ?
C00Q C00F C00I 121.0(4) . . ?
C04E O00G C3 81.6(7) . . ?
C04G O00G C04E 118.7(6) . . ?
C00J C00H H00H 119.8 . . ?
C00J C00H C00Y 120.4(4) . . ?
C00Y C00H H00H 119.8 . . ?
C00F C00I C00N 116.8(4) . . ?
C00F C00I C01C 117.6(4) . . ?
C00N C00I C01C 124.3(4) . . ?
C00H C00J H00J 119.0 . . ?
C00H C00J C019 122.0(4) . . ?
C019 C00J H00J 119.0 . . ?
C01A C00K C019 122.5(4) . . ?
C01A C00K C01F 116.7(4) . . ?
C01F C00K C019 117.7(4) . . ?
C00R C00L C00P 118.7(4) . . ?
C016 C00L C00P 122.2(4) . . ?
C016 C00L C00R 116.6(5) . . ?
C01E C00M C020 121.0(4) . . ?
C01K C00M C01E 116.2(5) . . ?
C01K C00M C020 120.8(4) . . ?
O002 C00N C00I 120.8(4) . . ?
O002 C00N C00T 117.2(4) . . ?
C00T C00N C00I 121.6(4) . . ?
C00S C00O H00O 119.0 . . ?
C00X C00O H00O 119.0 . . ?
C00X C00O C00S 122.1(4) . . ?
C00Q C00P C00L 117.9(4) . . ?
C00Q C00P C00T 115.7(4) . . ?
C00T C00P C00L 124.5(4) . . ?
C00F C00Q C00P 122.9(4) . . ?
C00F C00Q H00Q 118.6 . . ?
C00P C00Q H00Q 118.6 . . ?
C00L C00R H00R 119.7 . . ?
C01K C00R C00L 120.5(4) . . ?
C01K C00R H00R 119.7 . . ?
C00O C00S C00Z 120.6(4) . . ?
C012 C00S C00O 115.3(4) . . ?
C012 C00S C00Z 122.6(4) . . ?
O003 C00T C00N 116.7(4) . . ?
O003 C00T C00P 123.0(4) . . ?
C00N C00T C00P 120.1(4) . . ?
C010 C00U H00U 119.4 . . ?
C010 C00U C01W 121.3(4) . . ?
C01W C00U H00U 119.4 . . ?
O001 C00V C00W 117.1(4) . . ?
O001 C00V C00Y 121.2(4) . . ?
C00Y C00V C00W 121.4(4) . . ?
O004 C00W C00V 115.8(4) . . ?
O004 C00W C019 124.3(4) . . ?
C00V C00W C019 119.7(4) . . ?
C00O C00X H00X 119.5 . . ?
C00O C00X C013 121.0(4) . . ?
C013 C00X H00X 119.5 . . ?
C00H C00Y C013 116.8(4) . . ?
C00V C00Y C00H 117.4(4) . . ?
C00V C00Y C013 124.6(4) . . ?
C028 C00Z C00S 121.3(4) . . ?
C028 C00Z C02X 115.3(4) . . ?
C02X C00Z C00S 122.1(4) . . ?
C00U C010 H010 119.3 . . ?
C00U C010 C01C 121.4(4) . . ?
C01C C010 H010 119.3 . . ?
C042 O011 C04F 114.8(6) . . ?
C00S C012 H012 119.1 . . ?
C01O C012 C00S 121.8(4) . . ?
C01O C012 H012 119.1 . . ?
C00X C013 C00Y 118.7(4) . . ?
C01O C013 C00X 116.9(4) . . ?
C01O C013 C00Y 122.4(4) . . ?
C015 C014 C01L 120.8(4) . . ?
C01H C014 C015 115.9(5) . . ?
C01H C014 C01L 121.5(4) . . ?
C014 C015 H015 119.0 . . ?
C01F C015 C014 122.1(4) . . ?
C01F C015 H015 119.0 . . ?
C00L C016 H016 119.1 . . ?
C01E C016 C00L 121.7(5) . . ?
C01E C016 H016 119.1 . . ?
C01L C017 H017 118.7 . . ?
C01U C017 H017 118.7 . . ?
C01U C017 C01L 122.6(5) . . ?
C02C C018 C01B 119.2(4) . . ?
C02R C018 C01B 123.2(4) . . ?
C02R C018 C02C 116.2(5) . . ?
C00J C019 C00K 116.5(4) . . ?
C00J C019 C00W 117.0(4) . . ?
C00W C019 C00K 124.5(4) . . ?
C00K C01A H01A 119.2 . . ?
C01H C01A C00K 121.7(4) . . ?
C01H C01A H01A 119.2 . . ?
C01J C01B C018 118.6(4) . . ?
C01R C01B C018 123.8(4) . . ?
C01R C01B C01J 116.1(5) . . ?
C010 C01C C00I 122.8(4) . . ?
C010 C01C C01M 116.6(4) . . ?
C01M C01C C00I 118.7(4) . . ?
C02H C01D C01V 121.4(4) . . ?
C02H C01D C038 115.5(5) . . ?
C038 C01D C01V 121.1(5) . . ?
C00M C01E H01E 119.5 . . ?
C016 C01E C00M 121.0(4) . . ?
C016 C01E H01E 119.5 . . ?
C00K C01F H01F 119.7 . . ?
C015 C01F C00K 120.7(4) . . ?
C015 C01F H01F 119.7 . . ?
C02V C01G C02L 120.4(4) . . ?
C032 C01G C02L 121.9(4) . . ?
C032 C01G C02V 116.1(5) . . ?
C014 C01H H01H 119.4 . . ?
C01A C01H C014 121.2(4) . . ?
C01A C01H H01H 119.4 . . ?
C024 C01I C01W 122.3(4) . . ?
C02P C01I C01W 119.8(4) . . ?
C02P C01I C024 116.0(5) . . ?
C01B C01J H01J 119.5 . . ?
C01Y C01J C01B 121.0(5) . . ?
C01Y C01J H01J 119.5 . . ?
C00M C01K H01K 118.9 . . ?
C00R C01K C00M 122.2(4) . . ?
C00R C01K H01K 118.9 . . ?
C017 C01L C014 121.9(4) . . ?
C01S C01L C014 121.6(4) . . ?
C01S C01L C017 114.4(5) . . ?
C01C C01M H01M 119.4 . . ?
C01P C01M C01C 121.2(4) . . ?
C01P C01M H01M 119.4 . . ?
C01T C01N C029 120.9(4) . . ?
C02E C01N C01T 115.4(5) . . ?
C02E C01N C029 121.7(4) . . ?
C012 C01O H01O 119.3 . . ?
C013 C01O C012 121.4(4) . . ?
C013 C01O H01O 119.3 . . ?
C01M C01P H01P 119.3 . . ?
C01M C01P C01W 121.4(4) . . ?
C01W C01P H01P 119.3 . . ?
O005 C01Q C02D 114.9(4) . . ?
O005 C01Q C033 124.9(5) . . ?
C033 C01Q C02D 120.2(5) . . ?
C01B C01R H01R 119.2 . . ?
C02Q C01R C01B 121.7(5) . . ?
C02Q C01R H01R 119.2 . . ?
C01L C01S H01S 119.0 . . ?
C02U C01S C01L 122.1(5) . . ?
C02U C01S H01S 119.0 . . ?
C01N C01T H01T 119.1 . . ?
C02C C01T C01N 121.8(5) . . ?
C02C C01T H01T 119.1 . . ?
C017 C01U H01U 119.1 . . ?
C017 C01U C025 121.8(5) . . ?
C025 C01U H01U 119.1 . . ?
C02T C01V C01D 121.4(5) . . ?
C034 C01V C01D 120.9(5) . . ?
C034 C01V C02T 115.1(5) . . ?
C00U C01W C01I 122.1(4) . . ?
C01P C01W C00U 116.5(4) . . ?
C01P C01W C01I 119.1(4) . . ?
C026 C01X H01X 119.1 . . ?
C026 C01X C02L 121.7(4) . . ?
C02L C01X H01X 119.1 . . ?
C01J C01Y H01Y 119.0 . . ?
C01J C01Y C02O 122.0(4) . . ?
C02O C01Y H01Y 119.0 . . ?
C023 C01Z C025 122.6(4) . . ?
C023 C01Z C03F 116.5(5) . . ?
C03F C01Z C025 118.8(5) . . ?
C02F C020 C00M 122.3(4) . . ?
C02W C020 C00M 121.0(4) . . ?
C02W C020 C02F 115.0(5) . . ?
C023 C021 H021 119.3 . . ?
C023 C021 C036 121.4(5) . . ?
C036 C021 H021 119.3 . . ?
C027 C022 H022 118.9 . . ?
C02Y C022 H022 118.9 . . ?
C02Y C022 C027 122.1(5) . . ?
C01Z C023 H023 119.2 . . ?
C021 C023 C01Z 121.6(5) . . ?
C021 C023 H023 119.2 . . ?
C01I C024 H024 119.6 . . ?
C02A C024 C01I 120.8(5) . . ?
C02A C024 H024 119.6 . . ?
C01U C025 C01Z 120.7(4) . . ?
C01U C025 C02U 114.8(5) . . ?
C02U C025 C01Z 123.0(4) . . ?
C01X C026 H026 119.1 . . ?
C01X C026 C02K 121.7(5) . . ?
C02K C026 H026 119.1 . . ?
C022 C027 C02I 118.3(5) . . ?
C022 C027 C02M 116.2(5) . . ?
C02M C027 C02I 123.7(5) . . ?
C00Z C028 H028 119.4 . . ?
C02H C028 C00Z 121.3(5) . . ?
C02H C028 H028 119.4 . . ?
C02A C029 C01N 121.1(5) . . ?
C030 C029 C01N 120.8(5) . . ?
C030 C029 C02A 116.2(5) . . ?
C024 C02A C029 121.3(5) . . ?
C024 C02A H02A 119.3 . . ?
C029 C02A H02A 119.3 . . ?
O008 C02B H02G 109.5 . . ?
O008 C02B H02H 109.5 . . ?
O008 C02B C02G 110.6(4) . . ?
H02G C02B H02H 108.1 . . ?
C02G C02B H02G 109.5 . . ?
C02G C02B H02H 109.5 . . ?
C018 C02C H02C 119.3 . . ?
C01T C02C C018 121.3(5) . . ?
C01T C02C H02C 119.3 . . ?
O006 C02D C01Q 116.1(5) . . ?
O006 C02D C03N 124.9(5) . . ?
C03N C02D C01Q 119.0(5) . . ?
C01N C02E H02E 119.1 . . ?
C02R C02E C01N 121.8(5) . . ?
C02R C02E H02E 119.1 . . ?
C020 C02F H02F 119.0 . . ?
C032 C02F C020 121.9(5) . . ?
C032 C02F H02F 119.0 . . ?
O004 C02G C02B 109.2(4) . . ?
O004 C02G H02I 109.8 . . ?
O004 C02G H02J 109.8 . . ?
C02B C02G H02I 109.8 . . ?
C02B C02G H02J 109.8 . . ?
H02I C02G H02J 108.3 . . ?
C01D C02H H02K 119.1 . . ?
C028 C02H C01D 121.8(5) . . ?
C028 C02H H02K 119.1 . . ?
C037 C02I C027 122.0(5) . . ?
C037 C02I C03T 116.3(5) . . ?
C03T C02I C027 119.3(5) . . ?
O007 C02J C035 125.7(5) . . ?
O007 C02J C03Q 114.9(4) . . ?
C035 C02J C03Q 119.4(5) . . ?
C026 C02K C02O 119.5(4) . . ?
C026 C02K C03E 115.6(5) . . ?
C03E C02K C02O 122.4(5) . . ?
C01X C02L C01G 122.1(4) . . ?
C01X C02L C03H 114.6(5) . . ?
C03H C02L C01G 121.7(5) . . ?
C027 C02M H02M 119.5 . . ?
C031 C02M C027 121.0(5) . . ?
C031 C02M H02M 119.5 . . ?
C02Y C02N C031 116.3(5) . . ?
C02Y C02N C036 119.4(5) . . ?
C031 C02N C036 123.0(5) . . ?
C01Y C02O C02K 118.3(4) . . ?
C02Q C02O C01Y 116.0(5) . . ?
C02Q C02O C02K 124.1(5) . . ?
C01I C02P H02P 119.2 . . ?
C030 C02P C01I 121.7(5) . . ?
C030 C02P H02P 119.2 . . ?
C01R C02Q C02O 122.1(5) . . ?
C01R C02Q H02Q 118.9 . . ?
C02O C02Q H02Q 118.9 . . ?
C018 C02R H02R 119.3 . . ?
C02E C02R C018 121.4(5) . . ?
C02E C02R H02R 119.3 . . ?
O005 C02S H02L 110.2 . . ?
O005 C02S H02N 110.2 . . ?
O005 C02S C03C 107.7(4) . . ?
H02L C02S H02N 108.5 . . ?
C03C C02S H02L 110.2 . . ?
C03C C02S H02N 110.2 . . ?
C01V C02T H02T 119.0 . . ?
C037 C02T C01V 122.1(5) . . ?
C037 C02T H02T 119.0 . . ?
C01S C02U C025 121.7(5) . . ?
C01S C02U H02U 119.1 . . ?
C025 C02U H02U 119.1 . . ?
C01G C02V H02V 119.6 . . ?
C02W C02V C01G 120.7(5) . . ?
C02W C02V H02V 119.6 . . ?
C020 C02W H02W 119.0 . . ?
C02V C02W C020 122.0(5) . . ?
C02V C02W H02W 119.0 . . ?
C00Z C02X H02X 119.1 . . ?
C038 C02X C00Z 121.8(5) . . ?
C038 C02X H02X 119.1 . . ?
C022 C02Y C02N 121.6(5) . . ?
C022 C02Y H02Y 119.2 . . ?
C02N C02Y H02Y 119.2 . . ?
O007 C02Z H02B 110.0 . . ?
O007 C02Z H02D 110.0 . . ?
O007 C02Z C03A 108.6(4) . . ?
H02B C02Z H02D 108.4 . . ?
C03A C02Z H02B 110.0 . . ?
C03A C02Z H02D 110.0 . . ?
C029 C030 C02P 121.0(5) . . ?
C029 C030 H030 119.5 . . ?
C02P C030 H030 119.5 . . ?
C02M C031 C02N 121.4(5) . . ?
C02M C031 H031 119.3 . . ?
C02N C031 H031 119.3 . . ?
C01G C032 C02F 121.7(5) . . ?
C01G C032 H032 119.2 . . ?
C02F C032 H032 119.2 . . ?
C01Q C033 H033 120.3 . . ?
C03D C033 C01Q 119.4(6) . . ?
C03D C033 H033 120.3 . . ?
C01V C034 H034 119.0 . . ?
C03T C034 C01V 122.0(5) . . ?
C03T C034 H034 119.0 . . ?
C02J C035 H035 120.3 . . ?
C02J C035 C039 119.5(6) . . ?
C039 C035 H035 120.3 . . ?
C021 C036 C02N 121.6(5) . . ?
C03L C036 C021 116.2(5) . . ?
C03L C036 C02N 120.2(5) . . ?
C02I C037 H037 119.4 . . ?
C02T C037 C02I 121.2(5) . . ?
C02T C037 H037 119.4 . . ?
C01D C038 H038 119.2 . . ?
C02X C038 C01D 121.6(5) . . ?
C02X C038 H038 119.2 . . ?
C035 C039 H039 119.6 . . ?
C03S C039 C035 120.8(6) . . ?
C03S C039 H039 119.6 . . ?
O00A C03A C02Z 114.3(4) . . ?
O00A C03A H03A 108.7 . . ?
O00A C03A H03B 108.7 . . ?
C02Z C03A H03A 108.7 . . ?
C02Z C03A H03B 108.7 . . ?
H03A C03A H03B 107.6 . . ?
O001 C03B H03M 109.3 . . ?
O001 C03B H03N 109.3 . . ?
O001 C03B C03K 111.5(4) . . ?
H03M C03B H03N 108.0 . . ?
C03K C03B H03M 109.3 . . ?
C03K C03B H03N 109.3 . . ?
O009 C03C C02S 113.8(4) . . ?
O009 C03C H03O 108.8 . . ?
O009 C03C H03P 108.8 . . ?
C02S C03C H03O 108.8 . . ?
C02S C03C H03P 108.8 . . ?
H03O C03C H03P 107.7 . . ?
C033 C03D H03Q 119.8 . . ?
C03P C03D C033 120.4(6) . . ?
C03P C03D H03Q 119.8 . . ?
C02K C03E H03E 119.4 . . ?
C03H C03E C02K 121.3(5) . . ?
C03H C03E H03E 119.4 . . ?
C01Z C03F H03R 119.4 . . ?
C03L C03F C01Z 121.1(5) . . ?
C03L C03F H03R 119.4 . . ?
O00B C03G H03T 108.5 . . ?
O00B C03G H03U 108.5 . . ?
O00B C03G C03Y 115.0(4) . . ?
H03T C03G H03U 107.5 . . ?
C03Y C03G H03T 108.5 . . ?
C03Y C03G H03U 108.5 . . ?
C02L C03H H03H 119.1 . . ?
C03E C03H C02L 121.8(5) . . ?
C03E C03H H03H 119.1 . . ?
C03W C03I H5 120.0 . . ?
C03W C03I C044 120.1(6) . . ?
C044 C03I H5 120.0 . . ?
O00D C03J H03V 108.7 . . ?
O00D C03J H03W 108.7 . . ?
O00D C03J C03R 114.2(5) . . ?
H03V C03J H03W 107.6 . . ?
C03R C03J H03V 108.7 . . ?
C03R C03J H03W 108.7 . . ?
O00B C03K C03B 107.0(4) . . ?
O00B C03K H03X 110.3 . . ?
O00B C03K H03Y 110.3 . . ?
C03B C03K H03X 110.3 . . ?
C03B C03K H03Y 110.3 . . ?
H03X C03K H03Y 108.6 . . ?
C036 C03L H03Z 119.2 . . ?
C03F C03L C036 121.6(5) . . ?
C03F C03L H03Z 119.2 . . ?
O003 C03M H03C 110.2 . . ?
O003 C03M H03D 110.2 . . ?
O003 C03M H03F 107.0 . . ?
O003 C03M H03G 107.0 . . ?
O003 C03M C04G 107.7(5) . . ?
O003 C03M C3 121.1(7) . . ?
H03C C03M H03D 108.5 . . ?
H03F C03M H03G 106.8 . . ?
C04G C03M H03C 110.2 . . ?
C04G C03M H03D 110.2 . . ?
C3 C03M H03F 107.0 . . ?
C3 C03M H03G 107.0 . . ?
C02D C03N H03 119.8 . . ?
C03P C03N C02D 120.4(6) . . ?
C03P C03N H03 119.8 . . ?
O002 C03O H03I 109.6 . . ?
O002 C03O H03J 109.6 . . ?
O002 C03O C03Z 110.4(4) . . ?
H03I C03O H03J 108.1 . . ?
C03Z C03O H03I 109.6 . . ?
C03Z C03O H03J 109.6 . . ?
C03D C03P C03N 120.3(6) . . ?
C03D C03P H1 119.9 . . ?
C03N C03P H1 119.9 . . ?
O00E C03Q C02J 120.9(5) . . ?
O00E C03Q C041 119.6(5) . . ?
C041 C03Q C02J 119.2(5) . . ?
O006 C03R C03J 110.3(5) . . ?
O006 C03R H2 109.6 . . ?
O006 C03R H 109.6 . . ?
C03J C03R H2 109.6 . . ?
C03J C03R H 109.6 . . ?
H2 C03R H 108.1 . . ?
C039 C03S H03S 119.7 . . ?
C039 C03S C041 120.7(6) . . ?
C041 C03S H03S 119.7 . . ?
C02I C03T H3 119.6 . . ?
C034 C03T C02I 120.7(5) . . ?
C034 C03T H3 119.6 . . ?
C03V C03U C03X 118.7(6) . . ?
C03V C03U C04J 120.9(7) . . ?
C03X C03U C04J 120.4(7) . . ?
C03U C03V H7 119.4 . . ?
C03U C03V C047 121.2(6) . . ?
C047 C03V H7 119.4 . . ?
C03I C03W H6 120.5 . . ?
C03I C03W C04B 119.1(6) . . ?
C04B C03W H6 120.5 . . ?
C03U C03X H8 120.0 . . ?
C043 C03X C03U 120.0(6) . . ?
C043 C03X H8 120.0 . . ?
O009 C03Y C03G 108.9(4) . . ?
O009 C03Y H4 109.9 . . ?
O009 C03Y HA 109.9 . . ?
C03G C03Y H4 109.9 . . ?
C03G C03Y HA 109.9 . . ?
H4 C03Y HA 108.3 . . ?
O00C C03Z C03O 107.5(4) . . ?
O00C C03Z H03K 110.2 . . ?
O00C C03Z H03L 110.2 . . ?
C03O C03Z H03K 110.2 . . ?
C03O C03Z H03L 110.2 . . ?
H03K C03Z H03L 108.5 . . ?
C043 C040 H040 119.4 . . ?
C043 C040 C047 121.2(6) . . ?
C047 C040 H040 119.4 . . ?
C03Q C041 H041 119.9 . . ?
C03S C041 C03Q 120.3(6) . . ?
C03S C041 H041 119.9 . . ?
O011 C042 H04A 109.5 . . ?
O011 C042 H04B 109.5 . . ?
O011 C042 C04C 110.6(6) . . ?
H04A C042 H04B 108.1 . . ?
C04C C042 H04A 109.5 . . ?
C04C C042 H04B 109.5 . . ?
C03X C043 H043 120.0 . . ?
C040 C043 C03X 120.1(6) . . ?
C040 C043 H043 120.0 . . ?
C03I C044 H044 120.4 . . ?
C03I C044 C049 119.2(7) . . ?
C049 C044 H044 120.4 . . ?
O00C C045 H04C 108.9 . . ?
O00C C045 H04D 108.9 . . ?
O00C C045 C048 113.4(5) . . ?
H04C C045 H04D 107.7 . . ?
C048 C045 H04C 108.9 . . ?
C048 C045 H04D 108.9 . . ?
O008 C046 H04O 109.1 . . ?
O008 C046 H04P 109.1 . . ?
O008 C046 C04D 112.6(5) . . ?
H04O C046 H04P 107.8 . . ?
C04D C046 H04O 109.1 . . ?
C04D C046 H04P 109.1 . . ?
C03V C047 H047 120.6 . . ?
C040 C047 C03V 118.8(6) . . ?
C040 C047 H047 120.6 . . ?
O00A C048 C045 108.6(5) . . ?
O00A C048 H04E 110.0 . . ?
O00A C048 H04F 110.0 . . ?
C045 C048 H04E 110.0 . . ?
C045 C048 H04F 110.0 . . ?
H04E C048 H04F 108.3 . . ?
C044 C049 C2 137.6(10) . . ?
C04A C049 C044 120.6(7) . . ?
C04A C049 C2 101.8(10) . . ?
C049 C04A C04B 121.1(7) . . ?
C049 C04A C1 102.0(10) . . ?
C04B C04A C1 136.4(10) . . ?
C03W C04B H04S 120.0 . . ?
C04A C04B C03W 120.0(7) . . ?
C04A C04B H04S 120.0 . . ?
O00E C04C C042 114.5(6) . . ?
O00E C04C H04G 108.6 . . ?
O00E C04C H04H 108.6 . . ?
C042 C04C H04G 108.6 . . ?
C042 C04C H04H 108.6 . . ?
H04G C04C H04H 107.6 . . ?
O00D C04D C046 109.2(5) . . ?
O00D C04D H04Q 109.8 . . ?
O00D C04D H04R 109.8 . . ?
C046 C04D H04Q 109.8 . . ?
C046 C04D H04R 109.8 . . ?
H04Q C04D H04R 108.3 . . ?
O00G C04E H04I 108.6 . . ?
O00G C04E H04J 108.6 . . ?
O00G C04E C04F 114.8(7) . . ?
H04I C04E H04J 107.6 . . ?
C04F C04E H04I 108.6 . . ?
C04F C04E H04J 108.6 . . ?
O011 C04F H04K 109.8 . . ?
O011 C04F H04L 109.8 . . ?
C04E C04F O011 109.4(6) . . ?
C04E C04F H04K 109.8 . . ?
C04E C04F H04L 109.8 . . ?
H04K C04F H04L 108.2 . . ?
O00G C04G C03M 115.3(5) . . ?
O00G C04G H04M 108.5 . . ?
O00G C04G H04N 108.5 . . ?
C03M C04G H04M 108.5 . . ?
C03M C04G H04N 108.5 . . ?
H04M C04G H04N 107.5 . . ?
C04H C04I C04Q 120.0 . . ?
C04H C04I C04V 117.2(8) . . ?
C04Q C04I C04V 122.5(8) . . ?
C04I C04H H04W 120.0 . . ?
C04I C04H C04M 120.0 . . ?
C04M C04H H04W 120.0 . . ?
C04H C04M H04X 120.0 . . ?
C04O C04M C04H 120.0 . . ?
C04O C04M H04X 120.0 . . ?
C04M C04O H04Y 120.0 . . ?
C04M C04O C04U 120.0 . . ?
C04U C04O H04Y 120.0 . . ?
C04O C04U H04Z 120.0 . . ?
C04Q C04U C04O 120.0 . . ?
C04Q C04U H04Z 120.0 . . ?
C04I C04Q H04 120.0 . . ?
C04U C04Q C04I 120.0 . . ?
C04U C04Q H04 120.0 . . ?
C03U C04J H04T 109.5 . . ?
C03U C04J H04U 109.5 . . ?
C03U C04J H04V 109.5 . . ?
H04T C04J H04U 109.5 . . ?
H04T C04J H04V 109.5 . . ?
H04U C04J H04V 109.5 . . ?
C04N C04K C04P 122.6(10) . . ?
C04R C04K C04N 119.6(11) . . ?
C04R C04K C04P 117.4(11) . . ?
C04N C04L H10 122.2 . . ?
C04S C04L H10 122.2 . . ?
C04S C04L C04N 115.7(11) . . ?
C04K C04N C04L 123.6(11) . . ?
C04K C04N H11 118.2 . . ?
C04L C04N H11 118.2 . . ?
C04K C04P H12 109.5 . . ?
C04K C04P HB 109.5 . . ?
C04K C04P HC 109.5 . . ?
H12 C04P HB 109.5 . . ?
H12 C04P HC 109.5 . . ?
HB C04P HC 109.5 . . ?
C04K C04R H13 120.6 . . ?
C04K C04R C04T 118.8(11) . . ?
C04T C04R H13 120.6 . . ?
C04L C04S H14 119.3 . . ?
C04T C04S C04L 121.4(11) . . ?
C04T C04S H14 119.3 . . ?
C04R C04T H15 119.6 . . ?
C04S C04T C04R 120.7(11) . . ?
C04S C04T H15 119.6 . . ?
C04I C04V H9 109.5 . . ?
C04I C04V HD 109.5 . . ?
C04I C04V HE 109.5 . . ?
H9 C04V HD 109.5 . . ?
H9 C04V HE 109.5 . . ?
HD C04V HE 109.5 . . ?
C049 C2 H2A 109.5 . . ?
C049 C2 H2B 109.5 . . ?
C049 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C04A C1 H1A 109.5 . . ?
C04A C1 H1B 109.5 . . ?
C04A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O00G C3 C03M 111.7(9) . . ?
O00G C3 H3A 109.3 . . ?
O00G C3 H3B 109.3 . . ?
C03M C3 H3A 109.3 . . ?
C03M C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00V C00W O004 -3.6(6) . . . . ?
O001 C00V C00W C019 171.7(4) . . . . ?
O001 C00V C00Y C00H 176.1(4) . . . . ?
O001 C00V C00Y C013 -16.7(7) . . . . ?
O001 C03B C03K O00B 163.0(4) . . . . ?
O002 C00N C00T O003 -2.3(6) . . . . ?
O002 C00N C00T C00P 172.6(4) . . . . ?
O002 C03O C03Z O00C 177.5(4) . . . . ?
O003 C03M C04G O00G 65.1(7) . . . . ?
O003 C03M C3 O00G -39.6(16) . . . . ?
O004 C00W C019 C00J -172.0(4) . . . . ?
O004 C00W C019 C00K 24.8(7) . . . . ?
O005 C01Q C02D O006 3.9(6) . . . . ?
O005 C01Q C02D C03N -175.5(4) . . . . ?
O005 C01Q C033 C03D 177.3(4) . . . . ?
O005 C02S C03C O009 -66.5(6) . . . . ?
O006 C02D C03N C03P 177.6(5) . . . . ?
O007 C02J C035 C039 176.7(4) . . . . ?
O007 C02J C03Q O00E -1.6(7) . . . . ?
O007 C02J C03Q C041 -175.2(5) . . . . ?
O007 C02Z C03A O00A -64.8(6) . . . . ?
O008 C02B C02G O004 -78.0(5) . . . . ?
O008 C046 C04D O00D -86.3(7) . . . . ?
O00B C03G C03Y O009 -69.7(6) . . . . ?
O00C C045 C048 O00A -74.8(6) . . . . ?
O00D C03J C03R O006 -74.3(6) . . . . ?
O00E C03Q C041 C03S -176.1(5) . . . . ?
C00F C00I C00N O002 176.2(4) . . . . ?
C00F C00I C00N C00T -10.4(6) . . . . ?
C00F C00I C01C C010 -45.0(6) . . . . ?
C00F C00I C01C C01M 118.8(5) . . . . ?
O00G C04E C04F O011 80.1(8) . . . . ?
C00H C00J C019 C00K 152.6(4) . . . . ?
C00H C00J C019 C00W -12.0(6) . . . . ?
C00H C00Y C013 C00X 120.7(5) . . . . ?
C00H C00Y C013 C01O -42.7(6) . . . . ?
C00I C00F C00Q C00P -0.3(7) . . . . ?
C00I C00N C00T O003 -176.0(4) . . . . ?
C00I C00N C00T C00P -1.1(6) . . . . ?
C00I C01C C01M C01P -153.9(5) . . . . ?
C00J C00H C00Y C00V 11.6(6) . . . . ?
C00J C00H C00Y C013 -156.6(4) . . . . ?
C00K C01A C01H C014 1.4(7) . . . . ?
C00L C00P C00Q C00F 153.9(4) . . . . ?
C00L C00P C00T O003 22.2(6) . . . . ?
C00L C00P C00T C00N -152.3(4) . . . . ?
C00L C00R C01K C00M 1.7(7) . . . . ?
C00L C016 C01E C00M 0.5(8) . . . . ?
C00M C020 C02F C032 -152.6(5) . . . . ?
C00M C020 C02W C02V 152.5(5) . . . . ?
C00N O002 C03O C03Z -83.0(5) . . . . ?
C00N C00I C01C C010 148.3(5) . . . . ?
C00N C00I C01C C01M -47.9(7) . . . . ?
C00O C00S C00Z C028 -154.9(5) . . . . ?
C00O C00S C00Z C02X 11.1(7) . . . . ?
C00O C00S C012 C01O 11.6(7) . . . . ?
C00O C00X C013 C00Y -154.9(5) . . . . ?
C00O C00X C013 C01O 9.4(7) . . . . ?
C00P C00L C00R C01K 151.0(4) . . . . ?
C00P C00L C016 C01E -151.4(5) . . . . ?
C00Q C00F C00I C00N 11.1(6) . . . . ?
C00Q C00F C00I C01C -156.6(4) . . . . ?
C00Q C00P C00T O003 -173.9(4) . . . . ?
C00Q C00P C00T C00N 11.5(6) . . . . ?
C00R C00L C00P C00Q -124.3(5) . . . . ?
C00R C00L C00P C00T 39.2(6) . . . . ?
C00R C00L C016 C01E 10.7(7) . . . . ?
C00S C00O C00X C013 -0.2(7) . . . . ?
C00S C00Z C028 C02H 154.3(5) . . . . ?
C00S C00Z C02X C038 -154.1(5) . . . . ?
C00S C012 C01O C013 -2.7(8) . . . . ?
C00T O003 C03M C04G 79.4(5) . . . . ?
C00T O003 C03M C3 127.5(10) . . . . ?
C00T C00P C00Q C00F -11.1(6) . . . . ?
C00U C010 C01C C00I 154.3(5) . . . . ?
C00U C010 C01C C01M -9.9(7) . . . . ?
C00V O001 C03B C03K -72.6(5) . . . . ?
C00V C00W C019 C00J 13.1(6) . . . . ?
C00V C00W C019 C00K -150.1(4) . . . . ?
C00V C00Y C013 C00X -46.6(7) . . . . ?
C00V C00Y C013 C01O 150.0(5) . . . . ?
C00W O004 C02G C02B 138.6(4) . . . . ?
C00W C00V C00Y C00H -10.3(6) . . . . ?
C00W C00V C00Y C013 156.9(4) . . . . ?
C00X C00O C00S C00Z 156.0(5) . . . . ?
C00X C00O C00S C012 -10.1(7) . . . . ?
C00X C013 C01O C012 -8.0(8) . . . . ?
C00Y C00H C00J C019 -0.5(7) . . . . ?
C00Y C00V C00W O004 -177.5(4) . . . . ?
C00Y C00V C00W C019 -2.2(6) . . . . ?
C00Y C013 C01O C012 155.7(5) . . . . ?
C00Z C00S C012 C01O -154.2(5) . . . . ?
C00Z C028 C02H C01D -0.7(8) . . . . ?
C00Z C02X C038 C01D 0.5(9) . . . . ?
C010 C00U C01W C01I -151.7(5) . . . . ?
C010 C00U C01W C01P 10.7(7) . . . . ?
C010 C01C C01M C01P 10.9(7) . . . . ?
O011 C042 C04C O00E 55.9(11) . . . . ?
C012 C00S C00Z C028 10.1(7) . . . . ?
C012 C00S C00Z C02X 176.1(5) . . . . ?
C014 C015 C01F C00K 0.3(7) . . . . ?
C014 C01L C01S C02U -150.8(5) . . . . ?
C015 C014 C01H C01A -11.6(7) . . . . ?
C015 C014 C01L C017 1.1(7) . . . . ?
C015 C014 C01L C01S 163.8(4) . . . . ?
C016 C00L C00P C00Q 37.5(6) . . . . ?
C016 C00L C00P C00T -159.0(4) . . . . ?
C016 C00L C00R C01K -11.7(7) . . . . ?
C017 C01L C01S C02U 13.1(7) . . . . ?
C017 C01U C025 C01Z -153.7(5) . . . . ?
C017 C01U C025 C02U 12.2(7) . . . . ?
C018 C01B C01J C01Y 158.4(4) . . . . ?
C018 C01B C01R C02Q -157.7(4) . . . . ?
C019 C00K C01A C01H -149.9(5) . . . . ?
C019 C00K C01F C015 150.1(4) . . . . ?
C01A C00K C019 C00J 38.2(6) . . . . ?
C01A C00K C019 C00W -158.5(4) . . . . ?
C01A C00K C01F C015 -10.7(7) . . . . ?
C01B C018 C02C C01T 155.1(5) . . . . ?
C01B C018 C02R C02E -155.1(5) . . . . ?
C01B C01J C01Y C02O -0.5(7) . . . . ?
C01B C01R C02Q C02O 0.7(7) . . . . ?
C01C C00I C00N O002 -17.0(7) . . . . ?
C01C C00I C00N C00T 156.4(4) . . . . ?
C01C C01M C01P C01W -1.2(8) . . . . ?
C01D C01V C02T C037 149.5(5) . . . . ?
C01D C01V C034 C03T -150.6(5) . . . . ?
C01E C00M C01K C00R 9.4(7) . . . . ?
C01E C00M C020 C02F -6.4(7) . . . . ?
C01E C00M C020 C02W -170.8(4) . . . . ?
C01F C00K C019 C00J -121.4(5) . . . . ?
C01F C00K C019 C00W 41.8(6) . . . . ?
C01F C00K C01A C01H 9.9(7) . . . . ?
C01G C02L C03H C03E -151.0(6) . . . . ?
C01G C02V C02W C020 0.8(8) . . . . ?
C01H C014 C015 C01F 10.8(6) . . . . ?
C01H C014 C01L C017 -162.7(4) . . . . ?
C01H C014 C01L C01S 0.1(7) . . . . ?
C01I C024 C02A C029 1.0(8) . . . . ?
C01I C02P C030 C029 -1.9(8) . . . . ?
C01J C01B C01R C02Q 7.9(7) . . . . ?
C01J C01Y C02O C02K -157.0(5) . . . . ?
C01J C01Y C02O C02Q 9.0(7) . . . . ?
C01K C00M C01E C016 -10.5(7) . . . . ?
C01K C00M C020 C02F 157.0(5) . . . . ?
C01K C00M C020 C02W -7.4(7) . . . . ?
C01L C014 C015 C01F -153.7(4) . . . . ?
C01L C014 C01H C01A 152.9(5) . . . . ?
C01L C017 C01U C025 1.2(8) . . . . ?
C01L C01S C02U C025 0.1(8) . . . . ?
C01M C01P C01W C00U -9.6(8) . . . . ?
C01M C01P C01W C01I 153.3(5) . . . . ?
C01N C01T C02C C018 0.5(8) . . . . ?
C01N C029 C02A C024 149.2(5) . . . . ?
C01N C029 C030 C02P -148.9(5) . . . . ?
C01N C02E C02R C018 0.6(7) . . . . ?
C01Q O005 C02S C03C -175.4(4) . . . . ?
C01Q C02D C03N C03P -3.0(7) . . . . ?
C01Q C033 C03D C03P -0.4(7) . . . . ?
C01R C01B C01J C01Y -7.9(7) . . . . ?
C01T C01N C029 C02A -8.9(7) . . . . ?
C01T C01N C029 C030 154.7(5) . . . . ?
C01T C01N C02E C02R -12.0(7) . . . . ?
C01U C017 C01L C014 150.0(5) . . . . ?
C01U C017 C01L C01S -13.9(7) . . . . ?
C01U C025 C02U C01S -12.9(7) . . . . ?
C01V C01D C02H C028 -150.0(5) . . . . ?
C01V C01D C038 C02X 150.1(5) . . . . ?
C01V C02T C037 C02I 0.3(8) . . . . ?
C01V C034 C03T C02I 1.5(9) . . . . ?
C01W C00U C010 C01C -0.9(8) . . . . ?
C01W C01I C024 C02A -151.7(5) . . . . ?
C01W C01I C02P C030 152.4(5) . . . . ?
C01X C026 C02K C02O -149.7(5) . . . . ?
C01X C026 C02K C03E 12.9(8) . . . . ?
C01X C02L C03H C03E 14.9(8) . . . . ?
C01Y C02O C02Q C01R -9.1(7) . . . . ?
C01Z C025 C02U C01S 152.7(5) . . . . ?
C01Z C03F C03L C036 0.9(10) . . . . ?
C020 C00M C01E C016 153.7(5) . . . . ?
C020 C00M C01K C00R -154.8(5) . . . . ?
C020 C02F C032 C01G 0.1(8) . . . . ?
C021 C036 C03L C03F -10.6(9) . . . . ?
C022 C027 C02I C037 27.6(7) . . . . ?
C022 C027 C02I C03T -134.5(5) . . . . ?
C022 C027 C02M C031 8.9(7) . . . . ?
C023 C01Z C025 C01U -12.2(7) . . . . ?
C023 C01Z C025 C02U -176.9(5) . . . . ?
C023 C01Z C03F C03L 9.7(8) . . . . ?
C023 C021 C036 C02N -154.3(5) . . . . ?
C023 C021 C036 C03L 9.9(8) . . . . ?
C024 C01I C01W C00U -178.8(5) . . . . ?
C024 C01I C01W C01P 19.3(7) . . . . ?
C024 C01I C02P C030 -12.2(7) . . . . ?
C025 C01Z C023 C021 152.7(5) . . . . ?
C025 C01Z C03F C03L -154.1(6) . . . . ?
C026 C01X C02L C01G 150.5(5) . . . . ?
C026 C01X C02L C03H -15.4(7) . . . . ?
C026 C02K C02O C01Y 131.6(5) . . . . ?
C026 C02K C02O C02Q -33.2(7) . . . . ?
C026 C02K C03E C03H -13.3(8) . . . . ?
C027 C022 C02Y C02N -0.3(8) . . . . ?
C027 C02I C037 C02T -149.6(5) . . . . ?
C027 C02I C03T C034 149.2(5) . . . . ?
C027 C02M C031 C02N 0.0(7) . . . . ?
C028 C00Z C02X C038 12.7(8) . . . . ?
C029 C01N C01T C02C -152.5(5) . . . . ?
C029 C01N C02E C02R 151.8(5) . . . . ?
C02A C029 C030 C02P 15.5(7) . . . . ?
C02B O008 C046 C04D 178.3(5) . . . . ?
C02C C018 C01B C01J -136.3(5) . . . . ?
C02C C018 C01B C01R 29.0(7) . . . . ?
C02C C018 C02R C02E 11.5(7) . . . . ?
C02D O006 C03R C03J -165.6(4) . . . . ?
C02D C01Q C033 C03D -3.5(7) . . . . ?
C02D C03N C03P C03D -0.9(8) . . . . ?
C02E C01N C01T C02C 11.5(7) . . . . ?
C02E C01N C029 C02A -171.9(4) . . . . ?
C02E C01N C029 C030 -8.3(7) . . . . ?
C02F C020 C02W C02V -12.9(7) . . . . ?
C02G O004 C00W C00V -153.2(4) . . . . ?
C02G O004 C00W C019 31.7(6) . . . . ?
C02H C01D C01V C02T -3.1(7) . . . . ?
C02H C01D C01V C034 157.8(5) . . . . ?
C02H C01D C038 C02X -13.9(8) . . . . ?
C02I C027 C02M C031 -155.5(5) . . . . ?
C02J O007 C02Z C03A -170.6(4) . . . . ?
C02J C035 C039 C03S -0.8(8) . . . . ?
C02J C03Q C041 C03S -2.5(8) . . . . ?
C02K C02O C02Q C01R 156.0(5) . . . . ?
C02K C03E C03H C02L -0.6(9) . . . . ?
C02L C01G C02V C02W -154.0(5) . . . . ?
C02L C01G C032 C02F 153.4(5) . . . . ?
C02L C01X C026 C02K 1.7(8) . . . . ?
C02M C027 C02I C037 -168.3(5) . . . . ?
C02M C027 C02I C03T 29.6(7) . . . . ?
C02N C036 C03L C03F 153.8(6) . . . . ?
C02O C02K C03E C03H 148.7(6) . . . . ?
C02P C01I C01W C00U 17.5(7) . . . . ?
C02P C01I C01W C01P -144.4(5) . . . . ?
C02P C01I C024 C02A 12.6(7) . . . . ?
C02R C018 C01B C01J 29.9(6) . . . . ?
C02R C018 C01B C01R -164.9(5) . . . . ?
C02R C018 C02C C01T -12.0(7) . . . . ?
C02S O005 C01Q C02D -170.3(4) . . . . ?
C02S O005 C01Q C033 9.0(6) . . . . ?
C02T C01V C034 C03T 11.5(8) . . . . ?
C02V C01G C02L C01X 6.5(7) . . . . ?
C02V C01G C02L C03H 171.4(5) . . . . ?
C02V C01G C032 C02F -12.5(7) . . . . ?
C02W C020 C02F C032 12.7(7) . . . . ?
C02X C00Z C028 C02H -12.6(7) . . . . ?
C02Y C022 C027 C02I 156.5(5) . . . . ?
C02Y C022 C027 C02M -8.8(7) . . . . ?
C02Y C02N C031 C02M -9.0(7) . . . . ?
C02Y C02N C036 C021 144.4(5) . . . . ?
C02Y C02N C036 C03L -19.3(7) . . . . ?
C02Z O007 C02J C035 2.9(7) . . . . ?
C02Z O007 C02J C03Q -177.5(4) . . . . ?
C030 C029 C02A C024 -15.1(7) . . . . ?
C031 C02N C02Y C022 9.2(7) . . . . ?
C031 C02N C036 C021 -21.8(8) . . . . ?
C031 C02N C036 C03L 174.6(5) . . . . ?
C032 C01G C02L C01X -158.8(5) . . . . ?
C032 C01G C02L C03H 6.1(7) . . . . ?
C032 C01G C02V C02W 12.1(7) . . . . ?
C033 C01Q C02D O006 -175.4(4) . . . . ?
C033 C01Q C02D C03N 5.2(7) . . . . ?
C033 C03D C03P C03N 2.6(8) . . . . ?
C034 C01V C02T C037 -12.5(7) . . . . ?
C035 C02J C03Q O00E 178.0(5) . . . . ?
C035 C02J C03Q C041 4.4(8) . . . . ?
C035 C039 C03S C041 2.8(8) . . . . ?
C036 C021 C023 C01Z 0.6(8) . . . . ?
C036 C02N C02Y C022 -157.9(5) . . . . ?
C036 C02N C031 C02M 157.5(5) . . . . ?
C037 C02I C03T C034 -13.8(8) . . . . ?
C038 C01D C01V C02T -166.2(5) . . . . ?
C038 C01D C01V C034 -5.2(7) . . . . ?
C038 C01D C02H C028 14.0(7) . . . . ?
C039 C03S C041 C03Q -1.2(9) . . . . ?
C03A O00A C048 C045 177.7(5) . . . . ?
C03B O001 C00V C00W 126.6(4) . . . . ?
C03B O001 C00V C00Y -59.5(5) . . . . ?
C03C O009 C03Y C03G 159.4(4) . . . . ?
C03E C02K C02O C01Y -29.7(7) . . . . ?
C03E C02K C02O C02Q 165.5(5) . . . . ?
C03F C01Z C023 C021 -10.5(7) . . . . ?
C03F C01Z C025 C01U 150.6(5) . . . . ?
C03F C01Z C025 C02U -14.2(7) . . . . ?
C03G O00B C03K C03B -179.1(4) . . . . ?
C03I C03W C04B C04A -0.1(9) . . . . ?
C03I C044 C049 C04A 0.5(9) . . . . ?
C03I C044 C049 C2 -177.1(9) . . . . ?
C03J O00D C04D C046 172.3(5) . . . . ?
C03K O00B C03G C03Y -87.7(5) . . . . ?
C03M O003 C00T C00N -140.7(4) . . . . ?
C03M O003 C00T C00P 44.6(6) . . . . ?
C03O O002 C00N C00I -59.8(5) . . . . ?
C03O O002 C00N C00T 126.6(4) . . . . ?
C03Q O00E C04C C042 170.6(7) . . . . ?
C03Q C02J C035 C039 -2.8(7) . . . . ?
C03R O006 C02D C01Q 161.4(4) . . . . ?
C03R O006 C02D C03N -19.3(7) . . . . ?
C03T C02I C037 C02T 12.9(7) . . . . ?
C03U C03V C047 C040 -1.6(9) . . . . ?
C03U C03X C043 C040 0.3(9) . . . . ?
C03V C03U C03X C043 -0.6(9) . . . . ?
C03W C03I C044 C049 0.1(8) . . . . ?
C03X C03U C03V C047 1.3(9) . . . . ?
C03Y O009 C03C C02S 81.2(6) . . . . ?
C03Z O00C C045 C048 -92.9(6) . . . . ?
C042 O011 C04F C04E -175.8(6) . . . . ?
C043 C040 C047 C03V 1.2(9) . . . . ?
C044 C03I C03W C04B -0.2(8) . . . . ?
C044 C049 C04A C04B -0.8(10) . . . . ?
C044 C049 C04A C1 172.6(7) . . . . ?
C045 O00C C03Z C03O 173.9(5) . . . . ?
C046 O008 C02B C02G 171.8(4) . . . . ?
C047 C040 C043 C03X -0.6(9) . . . . ?
C048 O00A C03A C02Z 88.3(6) . . . . ?
C049 C04A C04B C03W 0.7(10) . . . . ?
C04C O00E C03Q C02J 91.9(8) . . . . ?
C04C O00E C03Q C041 -94.5(8) . . . . ?
C04D O00D C03J C03R 83.8(7) . . . . ?
C04E O00G C04G C03M 93.7(8) . . . . ?
C04E O00G C3 C03M 169.6(13) . . . . ?
C04F O011 C042 C04C -162.1(7) . . . . ?
C04G O00G C04E C04F 76.6(8) . . . . ?
C04I C04H C04M C04O 0.0 . . . . ?
C04H C04I C04Q C04U 0.0 . . . . ?
C04H C04M C04O C04U 0.0 . . . . ?
C04M C04O C04U C04Q 0.0 . . . . ?
C04O C04U C04Q C04I 0.0 . . . . ?
C04Q C04I C04H C04M 0.0 . . . . ?
C04J C03U C03V C047 178.8(6) . . . . ?
C04J C03U C03X C043 -178.1(6) . . . . ?
C04K C04R C04T C04S -3.6(17) . . . . ?
C04L C04S C04T C04R 4.5(17) . . . . ?
C04N C04K C04R C04T 0.1(17) . . . . ?
C04N C04L C04S C04T -1.8(16) . . . . ?
C04P C04K C04N C04L 175.1(11) . . . . ?
C04P C04K C04R C04T -172.7(10) . . . . ?
C04R C04K C04N C04L 2.7(18) . . . . ?
C04S C04L C04N C04K -1.9(16) . . . . ?
C04V C04I C04H C04M 174.0(8) . . . . ?
C04V C04I C04Q C04U -173.7(8) . . . . ?
C2 C049 C04A C04B 177.5(7) . . . . ?
C2 C049 C04A C1 -9.0(9) . . . . ?
C1 C04A C04B C03W -170.0(9) . . . . ?
C3 O00G C04E C04F 108.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_m13194_0m           
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PROBLEM: High wR2 Value (i.e. > 0.25)
RESPONSE: These alerts are inherent to the quality of the data.
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