# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_(all-R)-cycHC[8]
_database_code_depnum_ccdc_archive 'CCDC 1053111'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_audit_creation_date             2014-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            (all-R)cyclohexylhemicucurbit[8]uril
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C64 H96 N16 O8), 6.75(C H4 O), H2 O'
_chemical_formula_sum            'C134.75 H221 N32 O23.75'
_chemical_formula_weight         2669.42
_chemical_absolute_configuration ad
_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'
N N 0.0311 0.0180 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.510(4)
_cell_length_b                   27.312(3)
_cell_length_c                   17.957(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.33(3)
_cell_angle_gamma                90
_cell_volume                     8048(3)
_cell_formula_units_Z            2
_cell_measurement.radiation      'Cu K\a'
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      67.567
_cell_measurement_theta_min      22.516
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_special_details           
;
_exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max
derived from ABSORP.cbf files for all scans, output by XSCALE.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2887
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84720
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.550
_diffrn_reflns_theta_max         67.553
_diffrn_reflns_theta_min         2.476
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 22.17
_diffrn_detector_type            'CCD MSC saturn944'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Rigaku Saturn944+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroGrippersTM'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku MicroMax-003'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                23872
_reflns_number_total             27756
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
XDS (Kabsch, W. 2010)
;
_computing_data_collection       
;
HKL-2000
Rigaku Collection Strategy
;
_computing_data_reduction        
;
XDS (Kabsch, W. 2010)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 10228 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         27756
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+1.6358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1M-O206_$1
 1.914 with sigma of 0.02
 H8M-O106 = H6M-O4M
 2 with sigma of 0.02
 H1SA-O103_$2
 1.929 with sigma of 0.02
 H1SB-O8M
 1.787 with sigma of 0.02
 O202-H7M
 1.923 with sigma of 0.02
 O2M-C2M \\sim O8M-C8M \\sim O1M-C1M \\sim O9M-C9M \\sim O7M-C7M \\sim O6M-C6M
\\sim O4M-C4M \\sim O3M-C3M
 \\sim O5M-C5M
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O7M) \\sim Ueq, Uanis(C7M) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: O3M(0.75) H3M(0.75) O8M(0.75) H8M(0.75) O4M(0.75) H4M(0.75)
 C4M(0.75) H4MA(0.75) H4MB(0.75) H4MC(0.75) C8M(0.75) H8MA(0.75) H8MB(0.75)
 H8MC(0.75) C7M(0.5) H7MA(0.5) H7MB(0.5) H7MC(0.5) O7M(0.5) H7M(0.5) C3M(0.75)
 H3MA(0.75) H3MB(0.75) H3MC(0.75) O5M(0.5) H5M(0.5) C5M(0.5) H5MA(0.5)
 H5MB(0.5) H5MC(0.5) O6M(0.5) H6M(0.5) C6M(0.5) H6MA(0.5) H6MB(0.5) H6MC(0.5)
5.a Free rotating group:
 O1S(H1SA,H1SB)
5.b Ternary CH refined with riding coordinates:
 C257(H257), C202(H202), C242(H242), C249(H249), C201(H201), C134(H134),
 C141(H141), C109(H109), C102(H102), C258(H258), C133(H133), C226(H226),
 C250(H250), C149(H149), C150(H150), C142(H142), C101(H101), C218(H218),
 C241(H241), C209(H209), C210(H210), C217(H217), C125(H125), C118(H118),
 C157(H157), C117(H117), C158(H158), C225(H225), C126(H126), C110(H110),
 C234(H234), C233(H233)
5.c Secondary CH2 refined with riding coordinates:
 C163(H16A,H16B), C247(H24A,H24B), C239(H23A,H23B), C139(H13A,H13B), C231(H23C,
 H23D), C255(H25A,H25B), C215(H21A,H21B), C131(H13C,H13D), C219(H21C,H21D),
 C223(H22A,H22B), C207(H20A,H20B), C251(H25C,H25D), C115(H11A,H11B), C155(H15A,
 H15B), C107(H10A,H10B), C147(H14A,H14B), C263(H26A,H26B), C206(H20C,H20D),
 C220(H22C,H22D), C203(H20E,H20F), C151(H15C,H15D), C254(H25E,H25F), C123(H12A,
 H12B), C259(H25G,H25H), C222(H22E,H22F), C154(H15E,H15F), C243(H24C,H24D),
 C246(H24E,H24F), C152(H15G,H15H), C252(H25I,H25J), C112(H11C,H11D), C227(H22G,
 H22H), C211(H21E,H21F), C162(H16C,H16D), C161(H16E,H16F), C127(H12C,H12D),
 C130(H13E,H13F), C261(H26C,H26D), C111(H11E,H11F), C235(H23E,H23F), C135(H13G,
 H13H), C138(H13I,H13J), C120(H12E,H12F), C205(H20G,H20H), C153(H15I,H15J),
 C143(H14C,H14D), C230(H23G,H23H), C253(H25K,H25L), C221(H22I,H22J), C113(H11G,
 H11H), C159(H15K,H15L), C129(H12G,H12H), C204(H20I,H20J), C114(H11I,H11J),
 C146(H14E,H14F), C103(H10C,H10D), C122(H12I,H12J), C105(H10E,H10F), C136(H13K,
 H13L), C260(H26E,H26F), C160(H16G,H16H), C244(H24G,H24H), C236(H23I,H23J),
 C262(H26G,H26H), C245(H24I,H24J), C145(H14G,H14H), C238(H23K,H23L), C212(H21G,
 H21H), C137(H13M,H13N), C144(H14I,H14J), C106(H10G,H10H), C128(H12K,H12L),
 C104(H10I,H10J), C119(H11K,H11L), C214(H21I,H21J), C229(H22K,H22L), C237(H23M,
 H23N), C121(H12M,H12N), C228(H22M,H22N), C213(H21K,H21L)
5.d Me refined with riding coordinates:
 C6M(H6MA,H6MB,H6MC)
5.e Tetrahedral OH refined with riding coordinates:
 O7M(H7M)
5.f Idealised Me refined as rotating group:
 C9M(H9MA,H9MB,H9MC), C4M(H4MA,H4MB,H4MC), C2M(H2MA,H2MB,H2MC), C8M(H8MA,H8MB,
 H8MC), C7M(H7MA,H7MB,H7MC), C3M(H3MA,H3MB,H3MC), C1M(H1MA,H1MB,H1MC), C5M(H5MA,
 H5MB,H5MC)
5.g Idealised tetrahedral OH refined as rotating group:
 O2M(H2M), O9M(H9M), O3M(H3M), O8M(H8M), O4M(H4M), O1M(H1M), O5M(H5M), O6M(H6M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O205 O 0.35753(18) 0.59546(12) 0.77020(18) 0.0570(7) Uani 1 1 d . . . . .
O206 O 0.68382(19) 0.55178(12) 0.8567(2) 0.0677(9) Uani 1 1 d D . . . .
O107 O 0.7096(2) 0.81913(13) 0.18553(18) 0.0658(8) Uani 1 1 d . . . . .
O103 O 1.3611(2) 0.65036(13) -0.06303(18) 0.0648(8) Uani 1 1 d D . . . .
N201 N 0.7176(2) 0.29654(13) 0.5195(2) 0.0549(9) Uani 1 1 d . . . . .
N209 N 0.3155(2) 0.59990(12) 0.5572(2) 0.0546(9) Uani 1 1 d . . . . .
N210 N 0.4151(2) 0.61571(12) 0.6621(2) 0.0521(8) Uani 1 1 d . . . . .
N207 N 0.2906(2) 0.56549(13) 0.3239(2) 0.0562(9) Uani 1 1 d . . . . .
N203 N 0.6122(2) 0.32992(13) 0.2775(2) 0.0534(8) Uani 1 1 d . . . . .
N214 N 0.7351(2) 0.42362(12) 0.7760(2) 0.0497(8) Uani 1 1 d . . . . .
O204 O 0.3148(2) 0.65976(11) 0.46531(19) 0.0695(9) Uani 1 1 d . . . . .
O102 O 1.1663(2) 0.74119(14) -0.30866(18) 0.0698(9) Uani 1 1 d . . . . .
N204 N 0.4695(2) 0.35127(13) 0.2375(2) 0.0516(8) Uani 1 1 d . . . . .
N105 N 1.2199(2) 0.73581(15) -0.1838(2) 0.0578(9) Uani 1 1 d . . . . .
O207 O 0.7223(2) 0.34575(12) 0.8245(2) 0.0710(9) Uani 1 1 d . . . . .
N206 N 0.3519(2) 0.50078(13) 0.2785(2) 0.0588(9) Uani 1 1 d . . . . .
O203 O 0.2168(2) 0.49380(12) 0.3004(2) 0.0731(10) Uani 1 1 d . . . . .
O200 O 0.8556(2) 0.30782(14) 0.5570(2) 0.0710(9) Uani 1 1 d . . . . .
N213 N 0.6316(2) 0.47644(13) 0.8169(2) 0.0515(8) Uani 1 1 d . . . . .
N200 N 0.7616(2) 0.29758(13) 0.6422(2) 0.0564(9) Uani 1 1 d . . . . .
O201 O 0.6001(2) 0.25183(11) 0.3274(2) 0.0641(8) Uani 1 1 d . . . . .
N205 N 0.3995(2) 0.41943(13) 0.2546(2) 0.0556(9) Uani 1 1 d . . . . .
O100 O 0.7092(2) 0.87653(14) -0.11168(18) 0.0678(9) Uani 1 1 d . . . . .
N110 N 1.0085(2) 0.54510(12) 0.1652(2) 0.0544(9) Uani 1 1 d . . . . .
C108 C 0.9981(3) 0.86732(16) -0.1984(3) 0.0579(11) Uani 1 1 d . . . . .
N113 N 0.7723(2) 0.68559(13) 0.2002(2) 0.0569(9) Uani 1 1 d . . . . .
O101 O 1.0320(2) 0.90674(12) -0.1838(2) 0.0711(9) Uani 1 1 d . . . . .
N109 N 1.1363(2) 0.55898(12) 0.1149(2) 0.0544(9) Uani 1 1 d . . . . .
N211 N 0.4970(2) 0.60898(13) 0.7694(2) 0.0506(8) Uani 1 1 d . . . . .
N202 N 0.6765(2) 0.31377(13) 0.3910(2) 0.0536(8) Uani 1 1 d . . . . .
O106 O 0.7073(2) 0.61031(13) 0.1955(3) 0.0795(11) Uani 1 1 d D . . . .
N100 N 0.7601(3) 0.87754(14) 0.0146(2) 0.0588(9) Uani 1 1 d . . . . .
O202 O 0.4866(2) 0.41876(13) 0.16219(19) 0.0696(9) Uani 1 1 d D . . . .
C240 C 0.4167(3) 0.60577(14) 0.7367(2) 0.0477(9) Uani 1 1 d . . . . .
N114 N 0.7029(2) 0.74645(13) 0.1190(2) 0.0544(8) Uani 1 1 d . . . . .
C100 C 0.7658(3) 0.87561(16) -0.0617(3) 0.0583(11) Uani 1 1 d . . . . .
O105 O 1.0238(2) 0.56594(12) 0.29093(19) 0.0674(9) Uani 1 1 d . . . . .
C140 C 0.9817(3) 0.55453(14) 0.2322(3) 0.0537(11) Uani 1 1 d . . . . .
N115 N 0.6693(2) 0.81653(13) 0.0581(2) 0.0553(8) Uani 1 1 d . . . . .
N208 N 0.2452(2) 0.58637(13) 0.4451(2) 0.0554(9) Uani 1 1 d . . . . .
N212 N 0.5454(2) 0.53577(13) 0.8401(2) 0.0517(8) Uani 1 1 d . . . . .
C256 C 0.7512(3) 0.37401(16) 0.7817(2) 0.0504(10) Uani 1 1 d . . . . .
N215 N 0.8052(2) 0.36268(12) 0.7316(2) 0.0539(9) Uani 1 1 d . . . . .
N108 N 1.2475(2) 0.57011(14) 0.0559(2) 0.0614(10) Uani 1 1 d . . . . .
N107 N 1.2690(2) 0.58579(15) -0.0737(2) 0.0610(9) Uani 1 1 d . . . . .
C248 C 0.6257(3) 0.52418(16) 0.8391(2) 0.0517(10) Uani 1 1 d . . . . .
N111 N 0.8979(2) 0.54902(13) 0.2254(2) 0.0536(8) Uani 1 1 d . . . . .
N102 N 0.9284(2) 0.85111(13) -0.1701(2) 0.0571(9) Uani 1 1 d . . . . .
C257 C 0.7963(3) 0.44608(15) 0.7341(2) 0.0516(10) Uani 1 1 d . . . . .
H257 H 0.8465 0.4518 0.7696 0.062 Uiso 1 1 calc R . . . .
N112 N 0.8308(2) 0.62308(13) 0.2663(2) 0.0570(9) Uani 1 1 d . . . . .
C132 C 1.1886(3) 0.53684(16) 0.0702(3) 0.0614(12) Uani 1 1 d . . . . .
C163 C 0.6835(3) 0.86716(16) 0.0434(3) 0.0625(12) Uani 1 1 d . . . . .
H16A H 0.6815 0.8858 0.0905 0.075 Uiso 1 1 calc R . . . .
H16B H 0.6386 0.8792 0.0069 0.075 Uiso 1 1 calc R . . . .
C247 C 0.5185(3) 0.58650(17) 0.8421(3) 0.0572(10) Uani 1 1 d . . . . .
H24A H 0.4705 0.5881 0.8706 0.069 Uiso 1 1 calc R . . . .
H24B H 0.5624 0.6061 0.8698 0.069 Uiso 1 1 calc R . . . .
C148 C 0.7637(3) 0.63694(17) 0.2186(3) 0.0587(11) Uani 1 1 d . . . . .
C156 C 0.6949(3) 0.79627(16) 0.1266(2) 0.0525(10) Uani 1 1 d . . . . .
C202 C 0.6720(3) 0.29910(15) 0.6367(3) 0.0531(10) Uani 1 1 d . . . . .
H202 H 0.6543 0.3341 0.6352 0.064 Uiso 1 1 calc R . . . .
C239 C 0.3397(3) 0.63187(16) 0.6196(3) 0.0577(11) Uani 1 1 d . . . . .
H23A H 0.2959 0.6328 0.6531 0.069 Uiso 1 1 calc R . . . .
H23B H 0.3470 0.6655 0.6008 0.069 Uiso 1 1 calc R . . . .
C139 C 1.0922(3) 0.52858(15) 0.1636(3) 0.0619(12) Uani 1 1 d . . . . .
H13A H 1.0919 0.4943 0.1457 0.074 Uiso 1 1 calc R . . . .
H13B H 1.1208 0.5294 0.2150 0.074 Uiso 1 1 calc R . . . .
N103 N 1.0220(2) 0.83288(14) -0.2477(2) 0.0573(9) Uani 1 1 d . . . . .
C242 C 0.4932(3) 0.63714(15) 0.6491(3) 0.0549(10) Uani 1 1 d . . . . .
H242 H 0.4920 0.6728 0.6618 0.066 Uiso 1 1 calc R . . . .
N101 N 0.8476(2) 0.87146(13) -0.0723(2) 0.0588(9) Uani 1 1 d . . . . .
N106 N 1.2417(2) 0.65291(14) -0.1442(2) 0.0559(9) Uani 1 1 d . . . . .
C224 C 0.2796(3) 0.51763(16) 0.3009(3) 0.0567(11) Uani 1 1 d . . . . .
C249 C 0.5527(3) 0.45311(16) 0.8209(3) 0.0523(10) Uani 1 1 d . . . . .
H249 H 0.5495 0.4429 0.8740 0.063 Uiso 1 1 calc R . . . .
C231 C 0.2312(3) 0.59042(17) 0.3640(2) 0.0577(11) Uani 1 1 d . . . . .
H23C H 0.1766 0.5770 0.3471 0.069 Uiso 1 1 calc R . . . .
H23D H 0.2309 0.6255 0.3504 0.069 Uiso 1 1 calc R . . . .
C201 C 0.6506(3) 0.27708(15) 0.5592(3) 0.0554(10) Uani 1 1 d . . . . .
H201 H 0.6578 0.2408 0.5637 0.066 Uiso 1 1 calc R . . . .
C255 C 0.7063(3) 0.44910(18) 0.8392(3) 0.0586(11) Uani 1 1 d . . . . .
H25A H 0.7490 0.4719 0.8611 0.070 Uiso 1 1 calc R . . . .
H25B H 0.6960 0.4250 0.8783 0.070 Uiso 1 1 calc R . . . .
C134 C 1.1747(3) 0.60412(16) 0.1449(3) 0.0571(11) Uani 1 1 d . . . . .
H134 H 1.2145 0.5951 0.1888 0.069 Uiso 1 1 calc R . . . .
C232 C 0.2945(3) 0.61991(15) 0.4869(3) 0.0562(10) Uani 1 1 d . . . . .
C216 C 0.4548(3) 0.39872(16) 0.2127(2) 0.0524(10) Uani 1 1 d . . . . .
C141 C 0.8687(3) 0.54406(17) 0.1455(3) 0.0574(11) Uani 1 1 d . . . . .
H141 H 0.8595 0.5773 0.1228 0.069 Uiso 1 1 calc R . . . .
C109 C 0.9759(3) 0.78803(16) -0.2392(3) 0.0567(11) Uani 1 1 d . . . . .
H109 H 1.0032 0.7692 -0.1957 0.068 Uiso 1 1 calc R . . . .
C215 C 0.5434(3) 0.32564(17) 0.2201(3) 0.0552(10) Uani 1 1 d . . . . .
H21A H 0.5303 0.2905 0.2123 0.066 Uiso 1 1 calc R . . . .
H21B H 0.5595 0.3387 0.1725 0.066 Uiso 1 1 calc R . . . .
C102 C 0.8396(3) 0.86610(16) 0.0540(3) 0.0614(12) Uani 1 1 d . . . . .
H102 H 0.8452 0.8297 0.0570 0.074 Uiso 1 1 calc R . . . .
C258 C 0.8139(3) 0.40476(15) 0.6821(2) 0.0516(9) Uani 1 1 d . . . . .
H258 H 0.7691 0.4035 0.6398 0.062 Uiso 1 1 calc R . . . .
O104 O 1.1838(3) 0.49422(12) 0.0479(2) 0.0806(11) Uani 1 1 d . . . . .
N104 N 1.1643(2) 0.80662(14) -0.2265(2) 0.0568(9) Uani 1 1 d . . . . .
C131 C 1.2975(3) 0.5616(2) -0.0041(3) 0.0649(12) Uani 1 1 d . . . . .
H13C H 1.3537 0.5728 0.0123 0.078 Uiso 1 1 calc R . . . .
H13D H 1.2999 0.5259 -0.0134 0.078 Uiso 1 1 calc R . . . .
C116 C 1.1814(3) 0.75915(17) -0.2463(2) 0.0543(10) Uani 1 1 d . . . . .
C219 C 0.3280(3) 0.39066(18) 0.3682(3) 0.0644(12) Uani 1 1 d . . . . .
H21C H 0.2828 0.4146 0.3605 0.077 Uiso 1 1 calc R . . . .
H21D H 0.3710 0.4042 0.4053 0.077 Uiso 1 1 calc R . . . .
C200 C 0.7849(3) 0.30149(15) 0.5723(3) 0.0560(11) Uani 1 1 d . . . . .
C133 C 1.2232(3) 0.61862(16) 0.0808(2) 0.0541(10) Uani 1 1 d . . . . .
H133 H 1.1848 0.6334 0.0400 0.065 Uiso 1 1 calc R . . . .
C226 C 0.3773(3) 0.57695(16) 0.3304(3) 0.0569(10) Uani 1 1 d . . . . .
H226 H 0.4024 0.5654 0.3805 0.068 Uiso 1 1 calc R . . . .
C223 C 0.3497(3) 0.46071(16) 0.2254(3) 0.0644(13) Uani 1 1 d . . . . .
H22A H 0.3696 0.4724 0.1785 0.077 Uiso 1 1 calc R . . . .
H22B H 0.2927 0.4497 0.2133 0.077 Uiso 1 1 calc R . . . .
C207 C 0.7253(3) 0.28230(17) 0.4426(3) 0.0592(11) Uani 1 1 d . . . . .
H20A H 0.7832 0.2845 0.4331 0.071 Uiso 1 1 calc R . . . .
H20B H 0.7075 0.2479 0.4346 0.071 Uiso 1 1 calc R . . . .
C208 C 0.6266(3) 0.29417(15) 0.3326(3) 0.0519(10) Uani 1 1 d . . . . .
C250 C 0.4954(3) 0.49625(15) 0.8039(2) 0.0487(9) Uani 1 1 d . . . . .
H250 H 0.4886 0.5020 0.7486 0.058 Uiso 1 1 calc R . . . .
C251 C 0.4134(3) 0.48386(19) 0.8284(3) 0.0642(12) Uani 1 1 d . . . . .
H25C H 0.3754 0.5118 0.8192 0.077 Uiso 1 1 calc R . . . .
H25D H 0.4187 0.4758 0.8825 0.077 Uiso 1 1 calc R . . . .
C149 C 0.8382(3) 0.70612(15) 0.2535(3) 0.0540(10) Uani 1 1 d . . . . .
H149 H 0.8147 0.7148 0.3008 0.065 Uiso 1 1 calc R . . . .
C115 C 1.1024(3) 0.83483(19) -0.2717(3) 0.0598(11) Uani 1 1 d . . . . .
H11A H 1.1202 0.8695 -0.2716 0.072 Uiso 1 1 calc R . . . .
H11B H 1.0992 0.8229 -0.3240 0.072 Uiso 1 1 calc R . . . .
C150 C 0.8931(3) 0.66222(14) 0.2689(3) 0.0504(9) Uani 1 1 d . . . . .
H150 H 0.9262 0.6577 0.2260 0.061 Uiso 1 1 calc R . . . .
C155 C 0.6976(3) 0.71411(19) 0.1824(3) 0.0648(12) Uani 1 1 d . . . . .
H15A H 0.6510 0.6915 0.1709 0.078 Uiso 1 1 calc R . . . .
H15B H 0.6872 0.7338 0.2266 0.078 Uiso 1 1 calc R . . . .
C142 C 0.9435(3) 0.52087(16) 0.1171(3) 0.0562(10) Uani 1 1 d . . . . .
H142 H 0.9441 0.4853 0.1305 0.067 Uiso 1 1 calc R . . . .
C101 C 0.8944(3) 0.88463(17) -0.0006(3) 0.0636(12) Uani 1 1 d . . . . .
H101 H 0.8961 0.9212 0.0031 0.076 Uiso 1 1 calc R . . . .
C107 C 0.8737(3) 0.88596(17) -0.1425(3) 0.0628(12) Uani 1 1 d . . . . .
H10A H 0.9012 0.9181 -0.1365 0.075 Uiso 1 1 calc R . . . .
H10B H 0.8253 0.8898 -0.1799 0.075 Uiso 1 1 calc R . . . .
C218 C 0.3618(3) 0.38012(16) 0.2952(3) 0.0542(10) Uani 1 1 d . . . . .
H218 H 0.3174 0.3650 0.2602 0.065 Uiso 1 1 calc R . . . .
C241 C 0.5500(3) 0.61113(15) 0.7100(2) 0.0511(9) Uani 1 1 d . . . . .
H241 H 0.5601 0.5770 0.6929 0.061 Uiso 1 1 calc R . . . .
C124 C 1.2974(3) 0.63141(18) -0.0905(3) 0.0574(11) Uani 1 1 d . . . . .
C209 C 0.6406(3) 0.37691(16) 0.3092(3) 0.0538(10) Uani 1 1 d . . . . .
H209 H 0.5964 0.3909 0.3366 0.065 Uiso 1 1 calc R . . . .
C147 C 0.8494(3) 0.57153(16) 0.2792(3) 0.0605(12) Uani 1 1 d . . . . .
H14A H 0.7975 0.5533 0.2785 0.073 Uiso 1 1 calc R . . . .
H14B H 0.8790 0.5679 0.3299 0.073 Uiso 1 1 calc R . . . .
C210 C 0.7085(3) 0.35968(17) 0.3668(3) 0.0580(11) Uani 1 1 d . . . . .
H210 H 0.7569 0.3521 0.3399 0.070 Uiso 1 1 calc R . . . .
C217 C 0.4318(3) 0.34373(15) 0.3067(2) 0.0504(9) Uani 1 1 d . . . . .
H217 H 0.4707 0.3549 0.3500 0.060 Uiso 1 1 calc R . . . .
C263 C 0.8139(3) 0.31257(16) 0.7082(3) 0.0604(12) Uani 1 1 d . . . . .
H26A H 0.8032 0.2909 0.7502 0.072 Uiso 1 1 calc R . . . .
H26B H 0.8712 0.3074 0.6987 0.072 Uiso 1 1 calc R . . . .
C125 C 1.1879(3) 0.61443(18) -0.1766(3) 0.0604(11) Uani 1 1 d . . . . .
H125 H 1.2158 0.5971 -0.2157 0.072 Uiso 1 1 calc R . . . .
C206 C 0.5640(3) 0.28687(18) 0.5301(3) 0.0632(12) Uani 1 1 d . . . . .
H20C H 0.5513 0.2726 0.4795 0.076 Uiso 1 1 calc R . . . .
H20D H 0.5536 0.3226 0.5271 0.076 Uiso 1 1 calc R . . . .
C118 C 1.2442(3) 0.77251(19) -0.1273(3) 0.0632(12) Uani 1 1 d . . . . .
H118 H 1.2975 0.7867 -0.1381 0.076 Uiso 1 1 calc R . . . .
C220 C 0.3998(3) 0.29459(17) 0.3248(3) 0.0637(12) Uani 1 1 d . . . . .
H22C H 0.4446 0.2704 0.3317 0.076 Uiso 1 1 calc R . . . .
H22D H 0.3589 0.2832 0.2840 0.076 Uiso 1 1 calc R . . . .
C157 C 0.6636(3) 0.73292(17) 0.0445(3) 0.0569(10) Uani 1 1 d . . . . .
H157 H 0.6043 0.7281 0.0486 0.068 Uiso 1 1 calc R . . . .
C203 C 0.6267(4) 0.2724(2) 0.6927(3) 0.0726(14) Uani 1 1 d . . . . .
H20E H 0.6399 0.2866 0.7434 0.087 Uiso 1 1 calc R . . . .
H20F H 0.6416 0.2373 0.6945 0.087 Uiso 1 1 calc R . . . .
C151 C 0.9495(3) 0.67039(18) 0.3393(3) 0.0638(12) Uani 1 1 d . . . . .
H15C H 0.9848 0.6414 0.3504 0.077 Uiso 1 1 calc R . . . .
H15D H 0.9179 0.6762 0.3822 0.077 Uiso 1 1 calc R . . . .
C117 C 1.1790(3) 0.81093(17) -0.1448(3) 0.0582(11) Uani 1 1 d . . . . .
H117 H 1.1287 0.7999 -0.1232 0.070 Uiso 1 1 calc R . . . .
C158 C 0.6726(3) 0.77879(17) -0.0003(3) 0.0579(11) Uani 1 1 d . . . . .
H158 H 0.7285 0.7791 -0.0168 0.069 Uiso 1 1 calc R . . . .
C225 C 0.4044(3) 0.54266(17) 0.2709(3) 0.0604(11) Uani 1 1 d . . . . .
H225 H 0.3886 0.5578 0.2207 0.073 Uiso 1 1 calc R . . . .
C254 C 0.5274(3) 0.41020(17) 0.7708(3) 0.0636(12) Uani 1 1 d . . . . .
H25E H 0.5654 0.3824 0.7816 0.076 Uiso 1 1 calc R . . . .
H25F H 0.5272 0.4195 0.7175 0.076 Uiso 1 1 calc R . . . .
C123 C 1.2682(3) 0.69137(18) -0.1906(3) 0.0602(11) Uani 1 1 d . . . . .
H12A H 1.2625 0.6805 -0.2435 0.072 Uiso 1 1 calc R . . . .
H12B H 1.3265 0.6986 -0.1754 0.072 Uiso 1 1 calc R . . . .
C126 C 1.1854(3) 0.58014(19) -0.1100(3) 0.0632(12) Uani 1 1 d . . . . .
H126 H 1.1467 0.5936 -0.0762 0.076 Uiso 1 1 calc R . . . .
C259 C 0.8936(4) 0.4147(2) 0.6502(3) 0.0746(14) Uani 1 1 d . . . . .
H25G H 0.9060 0.3879 0.6162 0.090 Uiso 1 1 calc R . . . .
H25H H 0.9388 0.4173 0.6911 0.090 Uiso 1 1 calc R . . . .
C222 C 0.2973(3) 0.3417(2) 0.3955(3) 0.0687(13) Uani 1 1 d . . . . .
H22E H 0.2803 0.3462 0.4462 0.082 Uiso 1 1 calc R . . . .
H22F H 0.2487 0.3316 0.3618 0.082 Uiso 1 1 calc R . . . .
C154 C 0.8879(3) 0.74935(16) 0.2308(3) 0.0625(12) Uani 1 1 d . . . . .
H15E H 0.8525 0.7782 0.2193 0.075 Uiso 1 1 calc R . . . .
H15F H 0.9152 0.7412 0.1861 0.075 Uiso 1 1 calc R . . . .
C243 C 0.5247(4) 0.6318(2) 0.5727(3) 0.0736(14) Uani 1 1 d . . . . .
H24C H 0.5295 0.5968 0.5597 0.088 Uiso 1 1 calc R . . . .
H24D H 0.4871 0.6479 0.5334 0.088 Uiso 1 1 calc R . . . .
C246 C 0.6305(3) 0.6380(2) 0.7217(3) 0.0701(13) Uani 1 1 d . . . . .
H24E H 0.6678 0.6219 0.7612 0.084 Uiso 1 1 calc R . . . .
H24F H 0.6221 0.6724 0.7369 0.084 Uiso 1 1 calc R . . . .
C152 C 1.0010(3) 0.71546(18) 0.3254(3) 0.0675(13) Uani 1 1 d . . . . .
H15G H 1.0350 0.7240 0.3725 0.081 Uiso 1 1 calc R . . . .
H15H H 1.0382 0.7070 0.2877 0.081 Uiso 1 1 calc R . . . .
C110 C 0.8974(3) 0.80943(16) -0.2170(3) 0.0573(11) Uani 1 1 d . . . . .
H110 H 0.8656 0.8228 -0.2632 0.069 Uiso 1 1 calc R . . . .
C252 C 0.3821(3) 0.43921(18) 0.7812(3) 0.0706(14) Uani 1 1 d . . . . .
H25I H 0.3294 0.4286 0.7973 0.085 Uiso 1 1 calc R . . . .
H25J H 0.3722 0.4492 0.7280 0.085 Uiso 1 1 calc R . . . .
C112 C 0.8270(3) 0.7321(2) -0.2441(4) 0.0871(18) Uani 1 1 d . . . . .
H11C H 0.7898 0.7459 -0.2858 0.105 Uiso 1 1 calc R . . . .
H11D H 0.7984 0.7046 -0.2223 0.105 Uiso 1 1 calc R . . . .
C234 C 0.2613(3) 0.55915(16) 0.5659(3) 0.0618(11) Uani 1 1 d . . . . .
H234 H 0.2086 0.5729 0.5790 0.074 Uiso 1 1 calc R . . . .
C227 C 0.4066(3) 0.62908(18) 0.3189(3) 0.0687(13) Uani 1 1 d . . . . .
H22G H 0.3888 0.6511 0.3578 0.082 Uiso 1 1 calc R . . . .
H22H H 0.3840 0.6415 0.2691 0.082 Uiso 1 1 calc R . . . .
C211 C 0.7327(3) 0.39993(18) 0.4230(3) 0.0721(14) Uani 1 1 d . . . . .
H21E H 0.7775 0.3887 0.4603 0.087 Uiso 1 1 calc R . . . .
H21F H 0.6858 0.4094 0.4497 0.087 Uiso 1 1 calc R . . . .
C162 C 0.6927(4) 0.6901(2) 0.0024(4) 0.0802(16) Uani 1 1 d . . . . .
H16C H 0.6887 0.6596 0.0316 0.096 Uiso 1 1 calc R . . . .
H16D H 0.7502 0.6948 -0.0066 0.096 Uiso 1 1 calc R . . . .
C161 C 0.6385(4) 0.6868(3) -0.0716(4) 0.094(2) Uani 1 1 d . . . . .
H16E H 0.5833 0.6765 -0.0615 0.112 Uiso 1 1 calc R . . . .
H16F H 0.6604 0.6612 -0.1029 0.112 Uiso 1 1 calc R . . . .
C127 C 1.1570(4) 0.5297(2) -0.1361(4) 0.0830(17) Uani 1 1 d . . . . .
H12C H 1.1566 0.5071 -0.0930 0.100 Uiso 1 1 calc R . . . .
H12D H 1.1930 0.5160 -0.1715 0.100 Uiso 1 1 calc R . . . .
C233 C 0.2470(3) 0.54001(16) 0.4859(3) 0.0591(11) Uani 1 1 d . . . . .
H233 H 0.2961 0.5211 0.4749 0.071 Uiso 1 1 calc R . . . .
C130 C 1.1011(3) 0.6265(2) -0.2095(3) 0.0704(13) Uani 1 1 d . . . . .
H13E H 1.1014 0.6498 -0.2518 0.084 Uiso 1 1 calc R . . . .
H13F H 1.0702 0.6413 -0.1710 0.084 Uiso 1 1 calc R . . . .
C261 C 0.8539(5) 0.5050(2) 0.6531(3) 0.0865(18) Uani 1 1 d . . . . .
H26C H 0.8425 0.5336 0.6197 0.104 Uiso 1 1 calc R . . . .
H26D H 0.8983 0.5143 0.6922 0.104 Uiso 1 1 calc R . . . .
O2M O 0.4905(4) 0.72083(19) 0.1621(3) 0.1063(15) Uani 1 1 d . . . . .
H2M H 0.4925 0.6979 0.1313 0.160 Uiso 1 1 calc GR . . . .
C111 C 0.8461(3) 0.77117(19) -0.1846(4) 0.0764(15) Uani 1 1 d . . . . .
H11E H 0.7951 0.7859 -0.1707 0.092 Uiso 1 1 calc R . . . .
H11F H 0.8761 0.7567 -0.1391 0.092 Uiso 1 1 calc R . . . .
O9M O 1.1393(5) 0.66267(19) -0.4068(3) 0.126(2) Uani 1 1 d . . . . .
H9M H 1.1230 0.6798 -0.3725 0.190 Uiso 1 1 calc GR . . . .
C235 C 0.2855(4) 0.51811(19) 0.6199(3) 0.0766(15) Uani 1 1 d . . . . .
H23E H 0.2949 0.5308 0.6718 0.092 Uiso 1 1 calc R . . . .
H23F H 0.3362 0.5023 0.6073 0.092 Uiso 1 1 calc R . . . .
C135 C 1.1235(4) 0.64510(16) 0.1685(3) 0.0670(13) Uani 1 1 d . . . . .
H13G H 1.0932 0.6346 0.2103 0.080 Uiso 1 1 calc R . . . .
H13H H 1.0838 0.6557 0.1262 0.080 Uiso 1 1 calc R . . . .
C138 C 1.2864(4) 0.6566(2) 0.1077(3) 0.0755(15) Uani 1 1 d . . . . .
H13I H 1.3181 0.6664 0.0664 0.091 Uiso 1 1 calc R . . . .
H13J H 1.3246 0.6434 0.1492 0.091 Uiso 1 1 calc R . . . .
C120 C 1.2062(4) 0.8589(2) -0.1083(3) 0.0808(17) Uani 1 1 d . . . . .
H12E H 1.1649 0.8847 -0.1211 0.097 Uiso 1 1 calc R . . . .
H12F H 1.2586 0.8696 -0.1249 0.097 Uiso 1 1 calc R . . . .
C205 C 0.5117(4) 0.2630(2) 0.5852(3) 0.0775(15) Uani 1 1 d . . . . .
H20G H 0.4539 0.2715 0.5705 0.093 Uiso 1 1 calc R . . . .
H20H H 0.5169 0.2270 0.5817 0.093 Uiso 1 1 calc R . . . .
C153 C 0.9511(3) 0.75984(18) 0.2982(3) 0.0713(14) Uani 1 1 d . . . . .
H15I H 0.9884 0.7858 0.2842 0.086 Uiso 1 1 calc R . . . .
H15J H 0.9225 0.7725 0.3399 0.086 Uiso 1 1 calc R . . . .
C143 C 0.9395(3) 0.5249(2) 0.0329(3) 0.0746(14) Uani 1 1 d . . . . .
H14C H 0.9890 0.5107 0.0149 0.090 Uiso 1 1 calc R . . . .
H14D H 0.9347 0.5595 0.0170 0.090 Uiso 1 1 calc R . . . .
C230 C 0.4960(3) 0.5372(2) 0.2814(4) 0.0790(15) Uani 1 1 d . . . . .
H23G H 0.5142 0.5153 0.2425 0.095 Uiso 1 1 calc R . . . .
H23H H 0.5141 0.5231 0.3313 0.095 Uiso 1 1 calc R . . . .
C253 C 0.4408(3) 0.39601(19) 0.7877(4) 0.0742(15) Uani 1 1 d . . . . .
H25K H 0.4194 0.3701 0.7524 0.089 Uiso 1 1 calc R . . . .
H25L H 0.4437 0.3824 0.8391 0.089 Uiso 1 1 calc R . . . .
C221 C 0.3602(3) 0.3011(2) 0.3984(3) 0.0718(13) Uani 1 1 d . . . . .
H22I H 0.3339 0.2699 0.4102 0.086 Uiso 1 1 calc R . . . .
H22J H 0.4036 0.3080 0.4396 0.086 Uiso 1 1 calc R . . . .
C113 C 0.9040(4) 0.7125(2) -0.2749(4) 0.0874(18) Uani 1 1 d . . . . .
H11G H 0.8877 0.6893 -0.3161 0.105 Uiso 1 1 calc R . . . .
H11H H 0.9371 0.6943 -0.2347 0.105 Uiso 1 1 calc R . . . .
C159 C 0.6114(4) 0.7796(2) -0.0695(3) 0.0786(15) Uani 1 1 d . . . . .
H15K H 0.6166 0.8101 -0.0983 0.094 Uiso 1 1 calc R . . . .
H15L H 0.5552 0.7774 -0.0556 0.094 Uiso 1 1 calc R . . . .
C129 C 1.0631(4) 0.5778(3) -0.2365(4) 0.0886(18) Uani 1 1 d . . . . .
H12G H 1.0904 0.5661 -0.2795 0.106 Uiso 1 1 calc R . . . .
H12H H 1.0049 0.5832 -0.2545 0.106 Uiso 1 1 calc R . . . .
C204 C 0.5351(4) 0.2786(2) 0.6663(3) 0.0797(16) Uani 1 1 d . . . . .
H20I H 0.5033 0.2591 0.6992 0.096 Uiso 1 1 calc R . . . .
H20J H 0.5201 0.3134 0.6717 0.096 Uiso 1 1 calc R . . . .
C114 C 0.9569(3) 0.7532(2) -0.3043(3) 0.0742(14) Uani 1 1 d . . . . .
H11I H 1.0077 0.7393 -0.3201 0.089 Uiso 1 1 calc R . . . .
H11J H 0.9269 0.7702 -0.3475 0.089 Uiso 1 1 calc R . . . .
C146 C 0.7952(3) 0.5118(2) 0.1222(3) 0.0787(16) Uani 1 1 d . . . . .
H14E H 0.7456 0.5256 0.1406 0.094 Uiso 1 1 calc R . . . .
H14F H 0.8040 0.4784 0.1427 0.094 Uiso 1 1 calc R . . . .
C103 C 0.8647(5) 0.8870(2) 0.1305(3) 0.095(2) Uani 1 1 d . . . . .
H10C H 0.8294 0.8741 0.1671 0.114 Uiso 1 1 calc R . . . .
H10D H 0.8604 0.9231 0.1295 0.114 Uiso 1 1 calc R . . . .
C122 C 1.2726(5) 0.8058(2) -0.0010(3) 0.090(2) Uani 1 1 d . . . . .
H12I H 1.2713 0.7989 0.0529 0.109 Uiso 1 1 calc R . . . .
H12J H 1.3290 0.8154 -0.0083 0.109 Uiso 1 1 calc R . . . .
C105 C 1.0117(5) 0.8836(3) 0.0954(4) 0.111(3) Uani 1 1 d . . . . .
H10E H 1.0658 0.8689 0.1107 0.134 Uiso 1 1 calc R . . . .
H10F H 1.0186 0.9196 0.0941 0.134 Uiso 1 1 calc R . . . .
C136 C 1.1826(5) 0.6875(2) 0.1938(4) 0.091(2) Uani 1 1 d . . . . .
H13K H 1.1505 0.7168 0.2045 0.109 Uiso 1 1 calc R . . . .
H13L H 1.2160 0.6781 0.2408 0.109 Uiso 1 1 calc R . . . .
C260 C 0.8827(4) 0.4628(2) 0.6077(4) 0.0837(17) Uani 1 1 d . . . . .
H26E H 0.9353 0.4719 0.5899 0.100 Uiso 1 1 calc R . . . .
H26F H 0.8428 0.4578 0.5630 0.100 Uiso 1 1 calc R . . . .
C160 C 0.6314(5) 0.7348(3) -0.1160(4) 0.097(2) Uani 1 1 d . . . . .
H16G H 0.5882 0.7310 -0.1585 0.117 Uiso 1 1 calc R . . . .
H16H H 0.6834 0.7408 -0.1370 0.117 Uiso 1 1 calc R . . . .
C244 C 0.6072(4) 0.6561(2) 0.5793(4) 0.0871(18) Uani 1 1 d . . . . .
H24G H 0.6001 0.6918 0.5857 0.105 Uiso 1 1 calc R . . . .
H24H H 0.6320 0.6509 0.5322 0.105 Uiso 1 1 calc R . . . .
C236 C 0.2151(6) 0.4815(2) 0.6126(4) 0.105(2) Uani 1 1 d . . . . .
H23I H 0.1667 0.4969 0.6307 0.126 Uiso 1 1 calc R . . . .
H23J H 0.2303 0.4528 0.6448 0.126 Uiso 1 1 calc R . . . .
C262 C 0.7768(4) 0.49282(17) 0.6909(3) 0.0678(13) Uani 1 1 d . . . . .
H26G H 0.7644 0.5196 0.7251 0.081 Uiso 1 1 calc R . . . .
H26H H 0.7293 0.4881 0.6528 0.081 Uiso 1 1 calc R . . . .
C245 C 0.6662(4) 0.6363(2) 0.6461(4) 0.0836(17) Uani 1 1 d . . . . .
H24I H 0.6806 0.6020 0.6354 0.100 Uiso 1 1 calc R . . . .
H24J H 0.7171 0.6559 0.6501 0.100 Uiso 1 1 calc R . . . .
C145 C 0.7862(4) 0.5108(3) 0.0355(3) 0.098(2) Uani 1 1 d . . . . .
H14G H 0.7416 0.4880 0.0178 0.117 Uiso 1 1 calc R . . . .
H14H H 0.7700 0.5439 0.0167 0.117 Uiso 1 1 calc R . . . .
C9M C 1.1109(5) 0.6824(3) -0.4755(4) 0.099(2) Uani 1 1 d . . . . .
H9MA H 1.0964 0.6559 -0.5113 0.148 Uiso 1 1 calc GR . . . .
H9MB H 1.1534 0.7028 -0.4936 0.148 Uiso 1 1 calc GR . . . .
H9MC H 1.0626 0.7024 -0.4703 0.148 Uiso 1 1 calc GR . . . .
C238 C 0.1739(4) 0.5064(2) 0.4761(4) 0.0851(18) Uani 1 1 d . . . . .
H23K H 0.1650 0.4941 0.4240 0.102 Uiso 1 1 calc R . . . .
H23L H 0.1243 0.5239 0.4876 0.102 Uiso 1 1 calc R . . . .
C212 C 0.7608(4) 0.4435(2) 0.3778(4) 0.0875(18) Uani 1 1 d . . . . .
H21G H 0.7730 0.4716 0.4120 0.105 Uiso 1 1 calc R . . . .
H21H H 0.8118 0.4345 0.3569 0.105 Uiso 1 1 calc R . . . .
C137 C 1.2394(5) 0.7006(2) 0.1345(3) 0.093(2) Uani 1 1 d . . . . .
H13M H 1.2790 0.7256 0.1557 0.111 Uiso 1 1 calc R . . . .
H13N H 1.2066 0.7155 0.0908 0.111 Uiso 1 1 calc R . . . .
C144 C 0.8626(4) 0.4955(3) 0.0017(4) 0.100(2) Uani 1 1 d . . . . .
H14I H 0.8536 0.5000 -0.0533 0.120 Uiso 1 1 calc R . . . .
H14J H 0.8726 0.4603 0.0117 0.120 Uiso 1 1 calc R . . . .
C106 C 0.9806(3) 0.8655(2) 0.0166(4) 0.0841(17) Uani 1 1 d . . . . .
H10G H 1.0156 0.8781 -0.0205 0.101 Uiso 1 1 calc R . . . .
H10H H 0.9811 0.8293 0.0149 0.101 Uiso 1 1 calc R . . . .
C128 C 1.0692(4) 0.5375(3) -0.1756(5) 0.096(2) Uani 1 1 d . . . . .
H12K H 1.0493 0.5063 -0.1988 0.115 Uiso 1 1 calc R . . . .
H12L H 1.0328 0.5463 -0.1373 0.115 Uiso 1 1 calc R . . . .
C104 C 0.9552(5) 0.8709(3) 0.1526(4) 0.114(3) Uani 1 1 d . . . . .
H10I H 0.9755 0.8867 0.2007 0.137 Uiso 1 1 calc R . . . .
H10J H 0.9567 0.8350 0.1606 0.137 Uiso 1 1 calc R . . . .
O3M O 0.9512(4) 0.3533(3) 0.4665(3) 0.0976(18) Uani 0.75 1 d . . P . .
H3M H 0.9141 0.3400 0.4877 0.146 Uiso 0.75 1 calc GR . P . .
C119 C 1.2509(4) 0.7591(2) -0.0455(3) 0.0787(16) Uani 1 1 d . . . . .
H11K H 1.2937 0.7340 -0.0339 0.094 Uiso 1 1 calc R . . . .
H11L H 1.1985 0.7457 -0.0326 0.094 Uiso 1 1 calc R . . . .
O8M O 0.5985(6) 0.5814(3) 0.0670(5) 0.136(3) Uani 0.75 1 d D . P . .
H8M H 0.6230 0.5882 0.1093 0.204 Uiso 0.75 1 calc DGR . P . .
C214 C 0.6700(4) 0.4163(2) 0.2622(3) 0.0788(15) Uani 1 1 d . . . . .
H21I H 0.6258 0.4267 0.2237 0.095 Uiso 1 1 calc R . . . .
H21J H 0.7162 0.4044 0.2365 0.095 Uiso 1 1 calc R . . . .
O4M O 0.9774(5) 0.4532(3) 0.4363(3) 0.107(2) Uani 0.75 1 d D . P . .
H4M H 0.9805 0.4255 0.4569 0.160 Uiso 0.75 1 calc GR . P . .
C229 C 0.5316(5) 0.5888(3) 0.2745(5) 0.102(2) Uani 1 1 d . . . . .
H22K H 0.5915 0.5870 0.2862 0.122 Uiso 1 1 calc R . . . .
H22L H 0.5201 0.5997 0.2218 0.122 Uiso 1 1 calc R . . . .
C237 C 0.1930(6) 0.4640(3) 0.5308(4) 0.117(3) Uani 1 1 d . . . . .
H23M H 0.2390 0.4449 0.5150 0.140 Uiso 1 1 calc R . . . .
H23N H 0.1450 0.4421 0.5288 0.140 Uiso 1 1 calc R . . . .
C121 C 1.2160(5) 0.8488(2) -0.0229(3) 0.091(2) Uani 1 1 d . . . . .
H12M H 1.2379 0.8785 0.0038 0.109 Uiso 1 1 calc R . . . .
H12N H 1.1618 0.8419 -0.0066 0.109 Uiso 1 1 calc R . . . .
C4M C 1.0044(7) 0.4499(4) 0.3647(4) 0.105(3) Uani 0.75 1 d . . P . .
H4MA H 0.9617 0.4348 0.3298 0.158 Uiso 0.75 1 calc GR . P . .
H4MB H 1.0538 0.4298 0.3675 0.158 Uiso 0.75 1 calc GR . P . .
H4MC H 1.0163 0.4827 0.3469 0.158 Uiso 0.75 1 calc GR . P . .
C228 C 0.4993(4) 0.6271(2) 0.3246(4) 0.0899(18) Uani 1 1 d . . . . .
H22M H 0.5200 0.6596 0.3113 0.108 Uiso 1 1 calc R . . . .
H22N H 0.5208 0.6202 0.3772 0.108 Uiso 1 1 calc R . . . .
C213 C 0.6971(4) 0.4594(2) 0.3133(4) 0.0870(18) Uani 1 1 d . . . . .
H21K H 0.6491 0.4733 0.3343 0.104 Uiso 1 1 calc R . . . .
H21L H 0.7206 0.4853 0.2836 0.104 Uiso 1 1 calc R . . . .
C2M C 0.4623(4) 0.7633(3) 0.1241(4) 0.099(2) Uani 1 1 d . . . . .
H2MA H 0.4558 0.7571 0.0701 0.148 Uiso 1 1 calc GR . . . .
H2MB H 0.5017 0.7898 0.1356 0.148 Uiso 1 1 calc GR . . . .
H2MC H 0.4097 0.7728 0.1402 0.148 Uiso 1 1 calc GR . . . .
C8M C 0.5691(7) 0.5331(3) 0.0673(9) 0.129(4) Uani 0.75 1 d . . P . .
H8MA H 0.5844 0.5156 0.0233 0.194 Uiso 0.75 1 calc GR . P . .
H8MB H 0.5096 0.5335 0.0660 0.194 Uiso 0.75 1 calc GR . P . .
H8MC H 0.5928 0.5164 0.1129 0.194 Uiso 0.75 1 calc GR . P . .
C7M C 0.5600(9) 0.3868(6) 0.0080(8) 0.111(6) Uani 0.5 1 d . U P . .
H7MA H 0.5827 0.3882 -0.0401 0.166 Uiso 0.5 1 calc GR . P . .
H7MB H 0.5347 0.3547 0.0136 0.166 Uiso 0.5 1 calc GR . P . .
H7MC H 0.6037 0.3918 0.0488 0.166 Uiso 0.5 1 calc GR . P . .
O7M O 0.5016(5) 0.4233(4) 0.0103(4) 0.088(2) Uani 0.5 1 d . U P . .
H7M H 0.4918 0.4276 0.0548 0.133 Uiso 0.5 1 calc DR . P . .
C3M C 1.0252(6) 0.3342(5) 0.4946(6) 0.112(3) Uani 0.75 1 d . . P . .
H3MA H 1.0657 0.3415 0.4602 0.168 Uiso 0.75 1 calc GR . P . .
H3MB H 1.0203 0.2987 0.5002 0.168 Uiso 0.75 1 calc GR . P . .
H3MC H 1.0423 0.3489 0.5437 0.168 Uiso 0.75 1 calc GR . P . .
O1M O 0.8163(3) 0.6129(2) -0.1099(4) 0.1207(19) Uani 1 1 d . . . . .
H1M H 0.7697 0.6002 -0.1150 0.181 Uiso 1 1 calc DGR . . . .
C1M C 0.8608(5) 0.5958(3) -0.1657(5) 0.116(3) Uani 1 1 d . . . . .
H1MA H 0.8298 0.6011 -0.2147 0.174 Uiso 1 1 calc GR . . . .
H1MB H 0.8713 0.5607 -0.1584 0.174 Uiso 1 1 calc GR . . . .
H1MC H 0.9127 0.6134 -0.1633 0.174 Uiso 1 1 calc GR . . . .
O5M O 0.7296(7) 0.5562(5) 0.4927(5) 0.111(3) Uani 0.5 1 d . . P . .
H5M H 0.7796 0.5497 0.4944 0.167 Uiso 0.5 1 calc GR . P . .
C5M C 0.7062(11) 0.5848(6) 0.4299(8) 0.130(7) Uani 0.5 1 d . . P . .
H5MA H 0.7048 0.5646 0.3847 0.194 Uiso 0.5 1 calc GR . P . .
H5MB H 0.7454 0.6115 0.4272 0.194 Uiso 0.5 1 calc GR . P . .
H5MC H 0.6519 0.5985 0.4337 0.194 Uiso 0.5 1 calc GR . P . .
O1S O 0.4869(3) 0.6491(2) 0.0546(3) 0.1111(16) Uani 1 1 d . . . . .
H1SA H 0.4533 0.6479 0.0137 0.167 Uiso 1 1 d DG . . . .
H1SB H 0.5135 0.6217 0.0604 0.167 Uiso 1 1 d DG . . . .
O6M O 0.8953(5) 0.5411(3) 0.4720(5) 0.086(2) Uani 0.5 1 d . . P . .
H6M H 0.9144 0.5129 0.4678 0.128 Uiso 0.5 1 calc DGR . P . .
C6M C 0.9559(10) 0.5719(5) 0.5081(10) 0.121(6) Uani 0.5 1 d . . P . .
H6MA H 0.9994 0.5765 0.4757 0.182 Uiso 0.5 1 calc R . P . .
H6MB H 0.9787 0.5568 0.5554 0.182 Uiso 0.5 1 calc R . P . .
H6MC H 0.9320 0.6037 0.5183 0.182 Uiso 0.5 1 calc R . P . .


_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
O205 C240 1.235(5) . ?
O206 C248 1.234(5) . ?
O107 C156 1.230(5) . ?
O103 C124 1.225(6) . ?
N201 C201 1.479(6) . ?
N201 C200 1.386(6) . ?
N201 C207 1.453(6) . ?
N209 C239 1.442(5) . ?
N209 C232 1.385(6) . ?
N209 C234 1.447(6) . ?
N210 C240 1.365(6) . ?
N210 C239 1.455(6) . ?
N210 C242 1.459(6) . ?
N207 C224 1.377(6) . ?
N207 C231 1.448(6) . ?
N207 C226 1.457(6) . ?
N203 C215 1.453(6) . ?
N203 C208 1.391(6) . ?
N203 C209 1.460(5) . ?
N214 C256 1.382(6) . ?
N214 C257 1.460(6) . ?
N214 C255 1.456(6) . ?
O204 C232 1.215(6) . ?
O102 C116 1.223(5) . ?
N204 C216 1.383(6) . ?
N204 C215 1.469(6) . ?
N204 C217 1.466(6) . ?
N105 C116 1.382(6) . ?
N105 C118 1.451(6) . ?
N105 C123 1.465(6) . ?
O207 C256 1.222(6) . ?
N206 C224 1.380(6) . ?
N206 C223 1.448(6) . ?
N206 C225 1.450(6) . ?
O203 C224 1.223(6) . ?
O200 C200 1.240(6) . ?
N213 C248 1.370(6) . ?
N213 C249 1.460(5) . ?
N213 C255 1.458(6) . ?
N200 C202 1.473(6) . ?
N200 C200 1.356(7) . ?
N200 C263 1.446(6) . ?
O201 C208 1.236(5) . ?
N205 C216 1.367(6) . ?
N205 C223 1.458(6) . ?
N205 C218 1.474(6) . ?
O100 C100 1.222(6) . ?
N110 C140 1.350(6) . ?
N110 C139 1.457(6) . ?
N110 C142 1.461(5) . ?
C108 O101 1.229(5) . ?
C108 N102 1.381(6) . ?
C108 N103 1.379(6) . ?
N113 C148 1.380(6) . ?
N113 C149 1.479(6) . ?
N113 C155 1.465(6) . ?
N109 C132 1.380(6) . ?
N109 C139 1.458(6) . ?
N109 C134 1.461(5) . ?
N211 C240 1.393(5) . ?
N211 C247 1.451(6) . ?
N211 C241 1.454(6) . ?
N202 C207 1.443(6) . ?
N202 C208 1.370(5) . ?
N202 C210 1.446(6) . ?
O106 C148 1.218(6) . ?
N100 C100 1.384(6) . ?
N100 C163 1.447(7) . ?
N100 C102 1.454(6) . ?
O202 C216 1.226(6) . ?
N114 C156 1.376(6) . ?
N114 C155 1.451(6) . ?
N114 C157 1.468(6) . ?
C100 N101 1.389(6) . ?
O105 C140 1.237(5) . ?
C140 N111 1.384(6) . ?
N115 C163 1.432(6) . ?
N115 C156 1.371(6) . ?
N115 C158 1.477(6) . ?
N208 C231 1.453(6) . ?
N208 C232 1.389(6) . ?
N208 C233 1.461(6) . ?
N212 C248 1.365(6) . ?
N212 C247 1.457(6) . ?
N212 C250 1.466(5) . ?
C256 N215 1.370(6) . ?
N215 C258 1.469(6) . ?
N215 C263 1.444(6) . ?
N108 C132 1.377(7) . ?
N108 C131 1.447(7) . ?
N108 C133 1.468(6) . ?
N107 C131 1.446(7) . ?
N107 C124 1.376(7) . ?
N107 C126 1.467(6) . ?
N111 C141 1.468(6) . ?
N111 C147 1.457(7) . ?
N102 C107 1.437(6) . ?
N102 C110 1.474(6) . ?
C257 H257 1.0000 . ?
C257 C258 1.513(6) . ?
C257 C262 1.510(6) . ?
N112 C148 1.377(6) . ?
N112 C150 1.481(5) . ?
N112 C147 1.454(6) . ?
C132 O104 1.231(6) . ?
C163 H16A 0.9900 . ?
C163 H16B 0.9900 . ?
C247 H24A 0.9900 . ?
C247 H24B 0.9900 . ?
C202 H202 1.0000 . ?
C202 C201 1.520(6) . ?
C202 C203 1.507(7) . ?
C239 H23A 0.9900 . ?
C239 H23B 0.9900 . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
N103 C109 1.459(6) . ?
N103 C115 1.442(6) . ?
C242 H242 1.0000 . ?
C242 C241 1.534(6) . ?
C242 C243 1.527(7) . ?
N101 C101 1.471(6) . ?
N101 C107 1.433(7) . ?
N106 C124 1.388(6) . ?
N106 C125 1.455(6) . ?
N106 C123 1.439(7) . ?
C249 H249 1.0000 . ?
C249 C250 1.521(6) . ?
C249 C254 1.509(6) . ?
C231 H23C 0.9900 . ?
C231 H23D 0.9900 . ?
C201 H201 1.0000 . ?
C201 C206 1.491(6) . ?
C255 H25A 0.9900 . ?
C255 H25B 0.9900 . ?
C134 H134 1.0000 . ?
C134 C133 1.525(7) . ?
C134 C135 1.491(7) . ?
C141 H141 1.0000 . ?
C141 C142 1.525(7) . ?
C141 C146 1.521(6) . ?
C109 H109 1.0000 . ?
C109 C110 1.516(7) . ?
C109 C114 1.513(7) . ?
C215 H21A 0.9900 . ?
C215 H21B 0.9900 . ?
C102 H102 1.0000 . ?
C102 C101 1.493(8) . ?
C102 C103 1.503(7) . ?
C258 H258 1.0000 . ?
C258 C259 1.516(7) . ?
N104 C116 1.382(6) . ?
N104 C115 1.453(6) . ?
N104 C117 1.464(6) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C219 H21C 0.9900 . ?
C219 H21D 0.9900 . ?
C219 C218 1.508(7) . ?
C219 C222 1.530(8) . ?
C133 H133 1.0000 . ?
C133 C138 1.513(6) . ?
C226 H226 1.0000 . ?
C226 C225 1.524(7) . ?
C226 C227 1.525(7) . ?
C223 H22A 0.9900 . ?
C223 H22B 0.9900 . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C250 H250 1.0000 . ?
C250 C251 1.507(6) . ?
C251 H25C 0.9900 . ?
C251 H25D 0.9900 . ?
C251 C252 1.541(8) . ?
C149 H149 1.0000 . ?
C149 C150 1.510(6) . ?
C149 C154 1.519(6) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C150 H150 1.0000 . ?
C150 C151 1.502(6) . ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
C142 H142 1.0000 . ?
C142 C143 1.509(7) . ?
C101 H101 1.0000 . ?
C101 C106 1.516(8) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C218 H218 1.0000 . ?
C218 C217 1.521(6) . ?
C241 H241 1.0000 . ?
C241 C246 1.513(6) . ?
C209 H209 1.0000 . ?
C209 C210 1.515(6) . ?
C209 C214 1.481(7) . ?
C147 H14A 0.9900 . ?
C147 H14B 0.9900 . ?
C210 H210 1.0000 . ?
C210 C211 1.515(7) . ?
C217 H217 1.0000 . ?
C217 C220 1.491(6) . ?
C263 H26A 0.9900 . ?
C263 H26B 0.9900 . ?
C125 H125 1.0000 . ?
C125 C126 1.523(8) . ?
C125 C130 1.525(6) . ?
C206 H20C 0.9900 . ?
C206 H20D 0.9900 . ?
C206 C205 1.530(8) . ?
C118 H118 1.0000 . ?
C118 C117 1.512(7) . ?
C118 C119 1.506(7) . ?
C220 H22C 0.9900 . ?
C220 H22D 0.9900 . ?
C220 C221 1.547(8) . ?
C157 H157 1.0000 . ?
C157 C158 1.505(7) . ?
C157 C162 1.500(7) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.543(8) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.533(7) . ?
C117 H117 1.0000 . ?
C117 C120 1.512(7) . ?
C158 H158 1.0000 . ?
C158 C159 1.512(7) . ?
C225 H225 1.0000 . ?
C225 C230 1.512(8) . ?
C254 H25E 0.9900 . ?
C254 H25F 0.9900 . ?
C254 C253 1.544(7) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C126 H126 1.0000 . ?
C126 C127 1.513(8) . ?
C259 H25G 0.9900 . ?
C259 H25H 0.9900 . ?
C259 C260 1.520(9) . ?
C222 H22E 0.9900 . ?
C222 H22F 0.9900 . ?
C222 C221 1.517(7) . ?
C154 H15E 0.9900 . ?
C154 H15F 0.9900 . ?
C154 C153 1.534(7) . ?
C243 H24C 0.9900 . ?
C243 H24D 0.9900 . ?
C243 C244 1.508(8) . ?
C246 H24E 0.9900 . ?
C246 H24F 0.9900 . ?
C246 C245 1.540(8) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C152 C153 1.516(7) . ?
C110 H110 1.0000 . ?
C110 C111 1.502(7) . ?
C252 H25I 0.9900 . ?
C252 H25J 0.9900 . ?
C252 C253 1.523(8) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C111 1.519(9) . ?
C112 C113 1.537(9) . ?
C234 H234 1.0000 . ?
C234 C233 1.522(7) . ?
C234 C235 1.507(7) . ?
C227 H22G 0.9900 . ?
C227 H22H 0.9900 . ?
C227 C228 1.524(9) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C211 C212 1.541(9) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C162 C161 1.521(10) . ?
C161 H16E 0.9900 . ?
C161 H16F 0.9900 . ?
C161 C160 1.530(11) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C127 C128 1.558(8) . ?
C233 H233 1.0000 . ?
C233 C238 1.510(7) . ?
C130 H13E 0.9900 . ?
C130 H13F 0.9900 . ?
C130 C129 1.528(9) . ?
C261 H26C 0.9900 . ?
C261 H26D 0.9900 . ?
C261 C260 1.517(9) . ?
C261 C262 1.544(9) . ?
O2M H2M 0.8400 . ?
O2M C2M 1.399(7) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
O9M H9M 0.8400 . ?
O9M C9M 1.380(7) . ?
C235 H23E 0.9900 . ?
C235 H23F 0.9900 . ?
C235 C236 1.528(9) . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C135 C136 1.551(7) . ?
C138 H13I 0.9900 . ?
C138 H13J 0.9900 . ?
C138 C137 1.538(10) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C120 C121 1.548(9) . ?
C205 H20G 0.9900 . ?
C205 H20H 0.9900 . ?
C205 C204 1.526(8) . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C143 H14C 0.9900 . ?
C143 H14D 0.9900 . ?
C143 C144 1.552(8) . ?
C230 H23G 0.9900 . ?
C230 H23H 0.9900 . ?
C230 C229 1.537(9) . ?
C253 H25K 0.9900 . ?
C253 H25L 0.9900 . ?
C221 H22I 0.9900 . ?
C221 H22J 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.541(9) . ?
C159 H15K 0.9900 . ?
C159 H15L 0.9900 . ?
C159 C160 1.537(9) . ?
C129 H12G 0.9900 . ?
C129 H12H 0.9900 . ?
C129 C128 1.546(10) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C146 H14E 0.9900 . ?
C146 H14F 0.9900 . ?
C146 C145 1.548(8) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.565(12) . ?
C122 H12I 0.9900 . ?
C122 H12J 0.9900 . ?
C122 C119 1.527(8) . ?
C122 C121 1.523(8) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C105 C106 1.533(10) . ?
C105 C104 1.502(11) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C136 C137 1.535(8) . ?
C260 H26E 0.9900 . ?
C260 H26F 0.9900 . ?
C160 H16G 0.9900 . ?
C160 H16H 0.9900 . ?
C244 H24G 0.9900 . ?
C244 H24H 0.9900 . ?
C244 C245 1.557(10) . ?
C236 H23I 0.9900 . ?
C236 H23J 0.9900 . ?
C236 C237 1.549(11) . ?
C262 H26G 0.9900 . ?
C262 H26H 0.9900 . ?
C245 H24I 0.9900 . ?
C245 H24J 0.9900 . ?
C145 H14G 0.9900 . ?
C145 H14H 0.9900 . ?
C145 C144 1.518(10) . ?
C9M H9MA 0.9800 . ?
C9M H9MB 0.9800 . ?
C9M H9MC 0.9800 . ?
C238 H23K 0.9900 . ?
C238 H23L 0.9900 . ?
C238 C237 1.528(9) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C212 C213 1.538(9) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
O3M H3M 0.8400 . ?
O3M C3M 1.371(9) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
O8M H8M 0.8400 . ?
O8M C8M 1.408(9) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 C213 1.530(9) . ?
O4M H4M 0.8400 . ?
O4M C4M 1.410(9) . ?
C229 H22K 0.9900 . ?
C229 H22L 0.9900 . ?
C229 C228 1.515(10) . ?
C237 H23M 0.9900 . ?
C237 H23N 0.9900 . ?
C121 H12M 0.9900 . ?
C121 H12N 0.9900 . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C228 H22M 0.9900 . ?
C228 H22N 0.9900 . ?
C213 H21K 0.9900 . ?
C213 H21L 0.9900 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C8M H8MA 0.9800 . ?
C8M H8MB 0.9800 . ?
C8M H8MC 0.9800 . ?
C7M H7MA 0.9800 . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7M O7M 1.392(10) . ?
O7M H7M 0.8400 . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
O1M H1M 0.8400 . ?
O1M C1M 1.387(8) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O5M H5M 0.8400 . ?
O5M C5M 1.391(11) . ?
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
O1S H1SA 0.8706 . ?
O1S H1SB 0.8700 . ?
O6M H6M 0.8400 . ?
O6M C6M 1.410(10) . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?

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
C200 N201 C201 106.9(4) . . ?
C200 N201 C207 121.9(4) . . ?
C207 N201 C201 120.8(4) . . ?
C239 N209 C234 120.3(4) . . ?
C232 N209 C239 119.3(3) . . ?
C232 N209 C234 107.8(4) . . ?
C240 N210 C239 119.9(4) . . ?
C240 N210 C242 108.3(3) . . ?
C239 N210 C242 121.0(4) . . ?
C224 N207 C231 121.4(4) . . ?
C224 N207 C226 108.9(4) . . ?
C231 N207 C226 124.9(4) . . ?
C215 N203 C209 122.6(4) . . ?
C208 N203 C215 120.4(4) . . ?
C208 N203 C209 108.6(3) . . ?
C256 N214 C257 108.2(4) . . ?
C256 N214 C255 119.1(4) . . ?
C255 N214 C257 120.4(4) . . ?
C216 N204 C215 119.9(4) . . ?
C216 N204 C217 109.2(3) . . ?
C217 N204 C215 123.6(3) . . ?
C116 N105 C118 108.4(4) . . ?
C116 N105 C123 121.3(4) . . ?
C118 N105 C123 121.3(4) . . ?
C224 N206 C223 119.0(4) . . ?
C224 N206 C225 108.0(4) . . ?
C223 N206 C225 120.4(4) . . ?
C248 N213 C249 107.9(4) . . ?
C248 N213 C255 119.5(3) . . ?
C255 N213 C249 119.6(4) . . ?
C200 N200 C202 108.7(3) . . ?
C200 N200 C263 122.1(4) . . ?
C263 N200 C202 123.5(4) . . ?
C216 N205 C223 120.4(4) . . ?
C216 N205 C218 108.3(3) . . ?
C223 N205 C218 119.3(4) . . ?
C140 N110 C139 118.8(4) . . ?
C140 N110 C142 108.8(4) . . ?
C139 N110 C142 119.0(4) . . ?
O101 C108 N102 125.5(5) . . ?
O101 C108 N103 125.4(5) . . ?
N103 C108 N102 109.1(4) . . ?
C148 N113 C149 107.3(4) . . ?
C148 N113 C155 117.2(4) . . ?
C155 N113 C149 118.8(4) . . ?
C132 N109 C139 119.0(4) . . ?
C132 N109 C134 108.1(4) . . ?
C139 N109 C134 119.0(4) . . ?
C240 N211 C247 118.6(4) . . ?
C240 N211 C241 108.4(3) . . ?
C247 N211 C241 124.8(4) . . ?
C207 N202 C210 120.8(4) . . ?
C208 N202 C207 120.4(3) . . ?
C208 N202 C210 108.5(4) . . ?
C100 N100 C163 120.2(4) . . ?
C100 N100 C102 108.5(4) . . ?
C163 N100 C102 124.1(4) . . ?
O205 C240 N210 126.4(4) . . ?
O205 C240 N211 125.2(4) . . ?
N210 C240 N211 108.4(4) . . ?
C156 N114 C155 120.6(4) . . ?
C156 N114 C157 107.6(4) . . ?
C155 N114 C157 120.2(4) . . ?
O100 C100 N100 126.6(5) . . ?
O100 C100 N101 125.3(5) . . ?
N100 C100 N101 108.1(4) . . ?
N110 C140 N111 108.9(3) . . ?
O105 C140 N110 126.8(4) . . ?
O105 C140 N111 124.3(5) . . ?
C163 N115 C158 121.5(4) . . ?
C156 N115 C163 121.0(4) . . ?
C156 N115 C158 108.9(3) . . ?
C231 N208 C233 124.1(4) . . ?
C232 N208 C231 120.7(4) . . ?
C232 N208 C233 108.8(3) . . ?
C248 N212 C247 121.3(4) . . ?
C248 N212 C250 108.9(3) . . ?
C247 N212 C250 123.6(3) . . ?
O207 C256 N214 125.5(4) . . ?
O207 C256 N215 126.7(4) . . ?
N215 C256 N214 107.8(4) . . ?
C256 N215 C258 109.6(3) . . ?
C256 N215 C263 119.9(4) . . ?
C263 N215 C258 123.1(4) . . ?
C132 N108 C131 120.4(4) . . ?
C132 N108 C133 108.4(4) . . ?
C131 N108 C133 124.8(4) . . ?
C131 N107 C126 122.4(4) . . ?
C124 N107 C131 121.1(4) . . ?
C124 N107 C126 108.9(4) . . ?
O206 C248 N213 125.2(4) . . ?
O206 C248 N212 125.7(4) . . ?
N212 C248 N213 109.0(3) . . ?
C140 N111 C141 108.2(4) . . ?
C140 N111 C147 120.9(4) . . ?
C147 N111 C141 122.8(4) . . ?
C108 N102 C107 119.7(4) . . ?
C108 N102 C110 106.8(4) . . ?
C107 N102 C110 121.1(4) . . ?
N214 C257 H257 108.0 . . ?
N214 C257 C258 101.3(3) . . ?
N214 C257 C262 119.9(4) . . ?
C258 C257 H257 108.0 . . ?
C262 C257 H257 108.0 . . ?
C262 C257 C258 111.0(4) . . ?
C148 N112 C150 109.2(3) . . ?
C148 N112 C147 120.5(4) . . ?
C147 N112 C150 124.0(4) . . ?
N108 C132 N109 108.6(4) . . ?
O104 C132 N109 125.6(5) . . ?
O104 C132 N108 125.8(5) . . ?
N100 C163 H16A 108.5 . . ?
N100 C163 H16B 108.5 . . ?
N115 C163 N100 115.0(4) . . ?
N115 C163 H16A 108.5 . . ?
N115 C163 H16B 108.5 . . ?
H16A C163 H16B 107.5 . . ?
N211 C247 N212 115.2(3) . . ?
N211 C247 H24A 108.5 . . ?
N211 C247 H24B 108.5 . . ?
N212 C247 H24A 108.5 . . ?
N212 C247 H24B 108.5 . . ?
H24A C247 H24B 107.5 . . ?
O106 C148 N113 126.1(4) . . ?
O106 C148 N112 125.5(4) . . ?
N112 C148 N113 108.5(4) . . ?
O107 C156 N114 125.1(4) . . ?
O107 C156 N115 125.4(4) . . ?
N115 C156 N114 109.5(4) . . ?
N200 C202 H202 108.4 . . ?
N200 C202 C201 100.4(4) . . ?
N200 C202 C203 120.7(4) . . ?
C201 C202 H202 108.4 . . ?
C203 C202 H202 108.4 . . ?
C203 C202 C201 109.7(4) . . ?
N209 C239 N210 111.8(3) . . ?
N209 C239 H23A 109.3 . . ?
N209 C239 H23B 109.3 . . ?
N210 C239 H23A 109.3 . . ?
N210 C239 H23B 109.3 . . ?
H23A C239 H23B 107.9 . . ?
N110 C139 N109 111.9(3) . . ?
N110 C139 H13A 109.2 . . ?
N110 C139 H13B 109.2 . . ?
N109 C139 H13A 109.2 . . ?
N109 C139 H13B 109.2 . . ?
H13A C139 H13B 107.9 . . ?
C108 N103 C109 108.4(4) . . ?
C108 N103 C115 120.3(4) . . ?
C115 N103 C109 124.8(4) . . ?
N210 C242 H242 108.3 . . ?
N210 C242 C241 100.5(3) . . ?
N210 C242 C243 120.0(4) . . ?
C241 C242 H242 108.3 . . ?
C243 C242 H242 108.3 . . ?
C243 C242 C241 110.7(4) . . ?
C100 N101 C101 106.6(4) . . ?
C100 N101 C107 119.3(4) . . ?
C107 N101 C101 121.5(4) . . ?
C124 N106 C125 107.5(4) . . ?
C124 N106 C123 119.4(4) . . ?
C123 N106 C125 120.5(4) . . ?
N207 C224 N206 108.3(4) . . ?
O203 C224 N207 126.2(5) . . ?
O203 C224 N206 125.4(4) . . ?
N213 C249 H249 108.1 . . ?
N213 C249 C250 101.0(3) . . ?
N213 C249 C254 119.9(4) . . ?
C250 C249 H249 108.1 . . ?
C254 C249 H249 108.1 . . ?
C254 C249 C250 110.9(4) . . ?
N207 C231 N208 114.9(3) . . ?
N207 C231 H23C 108.6 . . ?
N207 C231 H23D 108.6 . . ?
N208 C231 H23C 108.6 . . ?
N208 C231 H23D 108.6 . . ?
H23C C231 H23D 107.5 . . ?
N201 C201 C202 100.9(3) . . ?
N201 C201 H201 107.8 . . ?
N201 C201 C206 120.3(4) . . ?
C202 C201 H201 107.8 . . ?
C206 C201 C202 111.5(4) . . ?
C206 C201 H201 107.8 . . ?
N214 C255 N213 111.7(4) . . ?
N214 C255 H25A 109.3 . . ?
N214 C255 H25B 109.3 . . ?
N213 C255 H25A 109.3 . . ?
N213 C255 H25B 109.3 . . ?
H25A C255 H25B 107.9 . . ?
N109 C134 H134 107.7 . . ?
N109 C134 C133 100.6(3) . . ?
N109 C134 C135 120.1(4) . . ?
C133 C134 H134 107.7 . . ?
C135 C134 H134 107.7 . . ?
C135 C134 C133 112.4(4) . . ?
N209 C232 N208 107.8(4) . . ?
O204 C232 N209 126.4(4) . . ?
O204 C232 N208 125.8(4) . . ?
N205 C216 N204 108.3(4) . . ?
O202 C216 N204 125.6(4) . . ?
O202 C216 N205 126.1(4) . . ?
N111 C141 H141 109.4 . . ?
N111 C141 C142 100.1(3) . . ?
N111 C141 C146 119.2(4) . . ?
C142 C141 H141 109.4 . . ?
C146 C141 H141 109.4 . . ?
C146 C141 C142 108.6(4) . . ?
N103 C109 H109 108.5 . . ?
N103 C109 C110 100.1(3) . . ?
N103 C109 C114 120.9(5) . . ?
C110 C109 H109 108.5 . . ?
C114 C109 H109 108.5 . . ?
C114 C109 C110 109.6(4) . . ?
N203 C215 N204 114.5(4) . . ?
N203 C215 H21A 108.6 . . ?
N203 C215 H21B 108.6 . . ?
N204 C215 H21A 108.6 . . ?
N204 C215 H21B 108.6 . . ?
H21A C215 H21B 107.6 . . ?
N100 C102 H102 108.2 . . ?
N100 C102 C101 100.8(4) . . ?
N100 C102 C103 120.4(5) . . ?
C101 C102 H102 108.2 . . ?
C101 C102 C103 110.2(4) . . ?
C103 C102 H102 108.2 . . ?
N215 C258 C257 99.9(3) . . ?
N215 C258 H258 108.6 . . ?
N215 C258 C259 121.0(4) . . ?
C257 C258 H258 108.6 . . ?
C257 C258 C259 109.4(4) . . ?
C259 C258 H258 108.6 . . ?
C116 N104 C115 120.3(4) . . ?
C116 N104 C117 108.5(4) . . ?
C115 N104 C117 123.0(4) . . ?
N108 C131 H13C 108.7 . . ?
N108 C131 H13D 108.7 . . ?
N107 C131 N108 114.3(4) . . ?
N107 C131 H13C 108.7 . . ?
N107 C131 H13D 108.7 . . ?
H13C C131 H13D 107.6 . . ?
O102 C116 N105 126.0(4) . . ?
O102 C116 N104 125.8(4) . . ?
N104 C116 N105 108.2(4) . . ?
H21C C219 H21D 108.7 . . ?
C218 C219 H21C 110.5 . . ?
C218 C219 H21D 110.5 . . ?
C218 C219 C222 106.2(4) . . ?
C222 C219 H21C 110.5 . . ?
C222 C219 H21D 110.5 . . ?
O200 C200 N201 124.4(5) . . ?
O200 C200 N200 125.8(4) . . ?
N200 C200 N201 109.8(4) . . ?
N108 C133 C134 100.4(4) . . ?
N108 C133 H133 108.4 . . ?
N108 C133 C138 120.9(4) . . ?
C134 C133 H133 108.4 . . ?
C138 C133 C134 109.8(4) . . ?
C138 C133 H133 108.4 . . ?
N207 C226 H226 108.1 . . ?
N207 C226 C225 100.0(3) . . ?
N207 C226 C227 120.9(4) . . ?
C225 C226 H226 108.1 . . ?
C227 C226 H226 108.1 . . ?
C227 C226 C225 110.9(4) . . ?
N206 C223 N205 112.1(4) . . ?
N206 C223 H22A 109.2 . . ?
N206 C223 H22B 109.2 . . ?
N205 C223 H22A 109.2 . . ?
N205 C223 H22B 109.2 . . ?
H22A C223 H22B 107.9 . . ?
N201 C207 H20A 109.6 . . ?
N201 C207 H20B 109.6 . . ?
N202 C207 N201 110.4(3) . . ?
N202 C207 H20A 109.6 . . ?
N202 C207 H20B 109.6 . . ?
H20A C207 H20B 108.1 . . ?
O201 C208 N203 124.9(4) . . ?
O201 C208 N202 127.0(4) . . ?
N202 C208 N203 108.1(3) . . ?
N212 C250 C249 100.0(3) . . ?
N212 C250 H250 108.7 . . ?
N212 C250 C251 121.1(4) . . ?
C249 C250 H250 108.7 . . ?
C251 C250 C249 109.1(3) . . ?
C251 C250 H250 108.7 . . ?
C250 C251 H25C 110.5 . . ?
C250 C251 H25D 110.5 . . ?
C250 C251 C252 105.9(4) . . ?
H25C C251 H25D 108.7 . . ?
C252 C251 H25C 110.5 . . ?
C252 C251 H25D 110.5 . . ?
N113 C149 H149 108.3 . . ?
N113 C149 C150 101.6(3) . . ?
N113 C149 C154 120.1(4) . . ?
C150 C149 H149 108.3 . . ?
C150 C149 C154 109.6(4) . . ?
C154 C149 H149 108.3 . . ?
N103 C115 N104 115.3(4) . . ?
N103 C115 H11A 108.4 . . ?
N103 C115 H11B 108.4 . . ?
N104 C115 H11A 108.4 . . ?
N104 C115 H11B 108.4 . . ?
H11A C115 H11B 107.5 . . ?
N112 C150 C149 99.6(3) . . ?
N112 C150 H150 109.0 . . ?
N112 C150 C151 119.8(4) . . ?
C149 C150 H150 109.0 . . ?
C151 C150 C149 109.9(4) . . ?
C151 C150 H150 109.0 . . ?
N113 C155 H15A 109.2 . . ?
N113 C155 H15B 109.2 . . ?
N114 C155 N113 111.8(4) . . ?
N114 C155 H15A 109.2 . . ?
N114 C155 H15B 109.2 . . ?
H15A C155 H15B 107.9 . . ?
N110 C142 C141 100.5(4) . . ?
N110 C142 H142 108.0 . . ?
N110 C142 C143 120.5(4) . . ?
C141 C142 H142 108.0 . . ?
C143 C142 C141 111.0(4) . . ?
C143 C142 H142 108.0 . . ?
N101 C101 C102 101.2(4) . . ?
N101 C101 H101 108.1 . . ?
N101 C101 C106 119.0(5) . . ?
C102 C101 H101 108.1 . . ?
C102 C101 C106 111.9(4) . . ?
C106 C101 H101 108.1 . . ?
N102 C107 H10A 109.1 . . ?
N102 C107 H10B 109.1 . . ?
N101 C107 N102 112.4(4) . . ?
N101 C107 H10A 109.1 . . ?
N101 C107 H10B 109.1 . . ?
H10A C107 H10B 107.9 . . ?
N205 C218 C219 120.5(4) . . ?
N205 C218 H218 108.0 . . ?
N205 C218 C217 100.8(4) . . ?
C219 C218 H218 108.0 . . ?
C219 C218 C217 110.7(4) . . ?
C217 C218 H218 108.0 . . ?
N211 C241 C242 99.9(3) . . ?
N211 C241 H241 108.8 . . ?
N211 C241 C246 120.5(4) . . ?
C242 C241 H241 108.8 . . ?
C246 C241 C242 109.4(4) . . ?
C246 C241 H241 108.8 . . ?
O103 C124 N107 126.3(4) . . ?
O103 C124 N106 125.1(5) . . ?
N107 C124 N106 108.6(4) . . ?
N203 C209 H209 107.8 . . ?
N203 C209 C210 100.0(3) . . ?
N203 C209 C214 121.9(4) . . ?
C210 C209 H209 107.8 . . ?
C214 C209 H209 107.8 . . ?
C214 C209 C210 110.5(4) . . ?
N111 C147 H14A 108.5 . . ?
N111 C147 H14B 108.5 . . ?
N112 C147 N111 115.2(4) . . ?
N112 C147 H14A 108.5 . . ?
N112 C147 H14B 108.5 . . ?
H14A C147 H14B 107.5 . . ?
N202 C210 C209 102.0(3) . . ?
N202 C210 H210 107.7 . . ?
N202 C210 C211 120.5(4) . . ?
C209 C210 H210 107.7 . . ?
C209 C210 C211 110.5(4) . . ?
C211 C210 H210 107.7 . . ?
N204 C217 C218 100.4(3) . . ?
N204 C217 H217 108.6 . . ?
N204 C217 C220 120.3(4) . . ?
C218 C217 H217 108.6 . . ?
C220 C217 C218 109.6(4) . . ?
C220 C217 H217 108.6 . . ?
N200 C263 H26A 108.3 . . ?
N200 C263 H26B 108.3 . . ?
N215 C263 N200 115.9(3) . . ?
N215 C263 H26A 108.3 . . ?
N215 C263 H26B 108.3 . . ?
H26A C263 H26B 107.4 . . ?
N106 C125 H125 108.4 . . ?
N106 C125 C126 101.5(4) . . ?
N106 C125 C130 120.3(4) . . ?
C126 C125 H125 108.4 . . ?
C126 C125 C130 109.4(4) . . ?
C130 C125 H125 108.4 . . ?
C201 C206 H20C 110.4 . . ?
C201 C206 H20D 110.4 . . ?
C201 C206 C205 106.5(4) . . ?
H20C C206 H20D 108.6 . . ?
C205 C206 H20C 110.4 . . ?
C205 C206 H20D 110.4 . . ?
N105 C118 H118 108.3 . . ?
N105 C118 C117 101.4(4) . . ?
N105 C118 C119 119.9(5) . . ?
C117 C118 H118 108.3 . . ?
C119 C118 H118 108.2 . . ?
C119 C118 C117 110.2(4) . . ?
C217 C220 H22C 110.5 . . ?
C217 C220 H22D 110.5 . . ?
C217 C220 C221 106.0(4) . . ?
H22C C220 H22D 108.7 . . ?
C221 C220 H22C 110.5 . . ?
C221 C220 H22D 110.5 . . ?
N114 C157 H157 107.7 . . ?
N114 C157 C158 102.6(3) . . ?
N114 C157 C162 121.4(5) . . ?
C158 C157 H157 107.7 . . ?
C162 C157 H157 107.7 . . ?
C162 C157 C158 108.9(4) . . ?
C202 C203 H20E 110.4 . . ?
C202 C203 H20F 110.4 . . ?
C202 C203 C204 106.4(4) . . ?
H20E C203 H20F 108.6 . . ?
C204 C203 H20E 110.4 . . ?
C204 C203 H20F 110.4 . . ?
C150 C151 H15C 110.4 . . ?
C150 C151 H15D 110.4 . . ?
C150 C151 C152 106.6(4) . . ?
H15C C151 H15D 108.6 . . ?
C152 C151 H15C 110.4 . . ?
C152 C151 H15D 110.4 . . ?
N104 C117 C118 100.9(4) . . ?
N104 C117 H117 108.2 . . ?
N104 C117 C120 120.9(4) . . ?
C118 C117 H117 108.2 . . ?
C118 C117 C120 109.9(4) . . ?
C120 C117 H117 108.2 . . ?
N115 C158 C157 100.8(4) . . ?
N115 C158 H158 108.2 . . ?
N115 C158 C159 120.0(4) . . ?
C157 C158 H158 108.2 . . ?
C157 C158 C159 110.8(4) . . ?
C159 C158 H158 108.2 . . ?
N206 C225 C226 101.2(4) . . ?
N206 C225 H225 108.1 . . ?
N206 C225 C230 120.7(4) . . ?
C226 C225 H225 108.1 . . ?
C230 C225 C226 109.9(4) . . ?
C230 C225 H225 108.1 . . ?
C249 C254 H25E 110.5 . . ?
C249 C254 H25F 110.5 . . ?
C249 C254 C253 106.2(5) . . ?
H25E C254 H25F 108.7 . . ?
C253 C254 H25E 110.5 . . ?
C253 C254 H25F 110.5 . . ?
N105 C123 H12A 109.5 . . ?
N105 C123 H12B 109.5 . . ?
N106 C123 N105 110.7(4) . . ?
N106 C123 H12A 109.5 . . ?
N106 C123 H12B 109.5 . . ?
H12A C123 H12B 108.1 . . ?
N107 C126 C125 100.3(4) . . ?
N107 C126 H126 109.0 . . ?
N107 C126 C127 118.5(4) . . ?
C125 C126 H126 109.0 . . ?
C127 C126 C125 110.6(5) . . ?
C127 C126 H126 109.0 . . ?
C258 C259 H25G 110.4 . . ?
C258 C259 H25H 110.4 . . ?
C258 C259 C260 106.6(5) . . ?
H25G C259 H25H 108.6 . . ?
C260 C259 H25G 110.4 . . ?
C260 C259 H25H 110.4 . . ?
C219 C222 H22E 108.8 . . ?
C219 C222 H22F 108.8 . . ?
H22E C222 H22F 107.7 . . ?
C221 C222 C219 113.6(4) . . ?
C221 C222 H22E 108.8 . . ?
C221 C222 H22F 108.8 . . ?
C149 C154 H15E 110.6 . . ?
C149 C154 H15F 110.6 . . ?
C149 C154 C153 105.9(4) . . ?
H15E C154 H15F 108.7 . . ?
C153 C154 H15E 110.6 . . ?
C153 C154 H15F 110.6 . . ?
C242 C243 H24C 110.5 . . ?
C242 C243 H24D 110.5 . . ?
H24C C243 H24D 108.6 . . ?
C244 C243 C242 106.4(4) . . ?
C244 C243 H24C 110.5 . . ?
C244 C243 H24D 110.5 . . ?
C241 C246 H24E 110.5 . . ?
C241 C246 H24F 110.5 . . ?
C241 C246 C245 106.2(4) . . ?
H24E C246 H24F 108.7 . . ?
C245 C246 H24E 110.5 . . ?
C245 C246 H24F 110.5 . . ?
C151 C152 H15G 108.8 . . ?
C151 C152 H15H 108.8 . . ?
H15G C152 H15H 107.7 . . ?
C153 C152 C151 113.7(4) . . ?
C153 C152 H15G 108.8 . . ?
C153 C152 H15H 108.8 . . ?
N102 C110 C109 101.2(3) . . ?
N102 C110 H110 108.0 . . ?
N102 C110 C111 119.4(5) . . ?
C109 C110 H110 108.0 . . ?
C111 C110 C109 111.6(4) . . ?
C111 C110 H110 108.0 . . ?
C251 C252 H25I 108.9 . . ?
C251 C252 H25J 108.9 . . ?
H25I C252 H25J 107.7 . . ?
C253 C252 C251 113.5(4) . . ?
C253 C252 H25I 108.9 . . ?
C253 C252 H25J 108.9 . . ?
H11C C112 H11D 107.9 . . ?
C111 C112 H11C 109.1 . . ?
C111 C112 H11D 109.1 . . ?
C111 C112 C113 112.4(4) . . ?
C113 C112 H11C 109.1 . . ?
C113 C112 H11D 109.1 . . ?
N209 C234 H234 107.6 . . ?
N209 C234 C233 101.4(4) . . ?
N209 C234 C235 121.2(4) . . ?
C233 C234 H234 107.6 . . ?
C235 C234 H234 107.6 . . ?
C235 C234 C233 110.8(4) . . ?
C226 C227 H22G 110.4 . . ?
C226 C227 H22H 110.4 . . ?
C226 C227 C228 106.8(4) . . ?
H22G C227 H22H 108.6 . . ?
C228 C227 H22G 110.4 . . ?
C228 C227 H22H 110.4 . . ?
C210 C211 H21E 110.4 . . ?
C210 C211 H21F 110.4 . . ?
C210 C211 C212 106.5(5) . . ?
H21E C211 H21F 108.6 . . ?
C212 C211 H21E 110.4 . . ?
C212 C211 H21F 110.4 . . ?
C157 C162 H16C 110.3 . . ?
C157 C162 H16D 110.3 . . ?
C157 C162 C161 107.2(5) . . ?
H16C C162 H16D 108.5 . . ?
C161 C162 H16C 110.3 . . ?
C161 C162 H16D 110.3 . . ?
C162 C161 H16E 108.7 . . ?
C162 C161 H16F 108.7 . . ?
C162 C161 C160 114.2(5) . . ?
H16E C161 H16F 107.6 . . ?
C160 C161 H16E 108.7 . . ?
C160 C161 H16F 108.7 . . ?
C126 C127 H12C 110.8 . . ?
C126 C127 H12D 110.8 . . ?
C126 C127 C128 104.9(5) . . ?
H12C C127 H12D 108.8 . . ?
C128 C127 H12C 110.8 . . ?
C128 C127 H12D 110.8 . . ?
N208 C233 C234 99.7(3) . . ?
N208 C233 H233 108.6 . . ?
N208 C233 C238 119.8(4) . . ?
C234 C233 H233 108.6 . . ?
C238 C233 C234 111.0(5) . . ?
C238 C233 H233 108.6 . . ?
C125 C130 H13E 110.6 . . ?
C125 C130 H13F 110.6 . . ?
C125 C130 C129 105.7(4) . . ?
H13E C130 H13F 108.7 . . ?
C129 C130 H13E 110.6 . . ?
C129 C130 H13F 110.6 . . ?
H26C C261 H26D 107.7 . . ?
C260 C261 H26C 108.9 . . ?
C260 C261 H26D 108.9 . . ?
C260 C261 C262 113.3(5) . . ?
C262 C261 H26C 108.9 . . ?
C262 C261 H26D 108.9 . . ?
C2M O2M H2M 109.5 . . ?
C110 C111 C112 107.4(5) . . ?
C110 C111 H11E 110.2 . . ?
C110 C111 H11F 110.2 . . ?
C112 C111 H11E 110.2 . . ?
C112 C111 H11F 110.2 . . ?
H11E C111 H11F 108.5 . . ?
C9M O9M H9M 109.5 . . ?
C234 C235 H23E 110.4 . . ?
C234 C235 H23F 110.4 . . ?
C234 C235 C236 106.7(5) . . ?
H23E C235 H23F 108.6 . . ?
C236 C235 H23E 110.4 . . ?
C236 C235 H23F 110.4 . . ?
C134 C135 H13G 110.4 . . ?
C134 C135 H13H 110.4 . . ?
C134 C135 C136 106.6(5) . . ?
H13G C135 H13H 108.6 . . ?
C136 C135 H13G 110.4 . . ?
C136 C135 H13H 110.4 . . ?
C133 C138 H13I 110.5 . . ?
C133 C138 H13J 110.5 . . ?
C133 C138 C137 106.3(5) . . ?
H13I C138 H13J 108.7 . . ?
C137 C138 H13I 110.5 . . ?
C137 C138 H13J 110.5 . . ?
C117 C120 H12E 110.6 . . ?
C117 C120 H12F 110.6 . . ?
C117 C120 C121 105.6(5) . . ?
H12E C120 H12F 108.8 . . ?
C121 C120 H12E 110.6 . . ?
C121 C120 H12F 110.6 . . ?
C206 C205 H20G 108.9 . . ?
C206 C205 H20H 108.9 . . ?
H20G C205 H20H 107.7 . . ?
C204 C205 C206 113.3(4) . . ?
C204 C205 H20G 108.9 . . ?
C204 C205 H20H 108.9 . . ?
C154 C153 H15I 108.8 . . ?
C154 C153 H15J 108.8 . . ?
C152 C153 C154 113.8(4) . . ?
C152 C153 H15I 108.8 . . ?
C152 C153 H15J 108.8 . . ?
H15I C153 H15J 107.7 . . ?
C142 C143 H14C 110.6 . . ?
C142 C143 H14D 110.6 . . ?
C142 C143 C144 105.5(5) . . ?
H14C C143 H14D 108.8 . . ?
C144 C143 H14C 110.6 . . ?
C144 C143 H14D 110.6 . . ?
C225 C230 H23G 110.4 . . ?
C225 C230 H23H 110.4 . . ?
C225 C230 C229 106.6(5) . . ?
H23G C230 H23H 108.6 . . ?
C229 C230 H23G 110.4 . . ?
C229 C230 H23H 110.4 . . ?
C254 C253 H25K 109.1 . . ?
C254 C253 H25L 109.1 . . ?
C252 C253 C254 112.7(4) . . ?
C252 C253 H25K 109.1 . . ?
C252 C253 H25L 109.1 . . ?
H25K C253 H25L 107.8 . . ?
C220 C221 H22I 108.8 . . ?
C220 C221 H22J 108.8 . . ?
C222 C221 C220 114.0(4) . . ?
C222 C221 H22I 108.8 . . ?
C222 C221 H22J 108.8 . . ?
H22I C221 H22J 107.6 . . ?
C112 C113 H11G 108.9 . . ?
C112 C113 H11H 108.9 . . ?
C112 C113 C114 113.3(5) . . ?
H11G C113 H11H 107.7 . . ?
C114 C113 H11G 108.9 . . ?
C114 C113 H11H 108.9 . . ?
C158 C159 H15K 110.6 . . ?
C158 C159 H15L 110.6 . . ?
C158 C159 C160 105.7(5) . . ?
H15K C159 H15L 108.7 . . ?
C160 C159 H15K 110.6 . . ?
C160 C159 H15L 110.6 . . ?
C130 C129 H12G 108.8 . . ?
C130 C129 H12H 108.8 . . ?
C130 C129 C128 113.8(5) . . ?
H12G C129 H12H 107.7 . . ?
C128 C129 H12G 108.8 . . ?
C128 C129 H12H 108.8 . . ?
C203 C204 H20I 108.9 . . ?
C203 C204 H20J 108.9 . . ?
C205 C204 C203 113.5(6) . . ?
C205 C204 H20I 108.9 . . ?
C205 C204 H20J 108.9 . . ?
H20I C204 H20J 107.7 . . ?
C109 C114 C113 105.4(5) . . ?
C109 C114 H11I 110.7 . . ?
C109 C114 H11J 110.7 . . ?
C113 C114 H11I 110.7 . . ?
C113 C114 H11J 110.7 . . ?
H11I C114 H11J 108.8 . . ?
C141 C146 H14E 110.6 . . ?
C141 C146 H14F 110.6 . . ?
C141 C146 C145 105.8(5) . . ?
H14E C146 H14F 108.7 . . ?
C145 C146 H14E 110.6 . . ?
C145 C146 H14F 110.6 . . ?
C102 C103 H10C 110.4 . . ?
C102 C103 H10D 110.4 . . ?
C102 C103 C104 106.6(6) . . ?
H10C C103 H10D 108.6 . . ?
C104 C103 H10C 110.4 . . ?
C104 C103 H10D 110.4 . . ?
H12I C122 H12J 107.6 . . ?
C119 C122 H12I 108.8 . . ?
C119 C122 H12J 108.8 . . ?
C121 C122 H12I 108.8 . . ?
C121 C122 H12J 108.8 . . ?
C121 C122 C119 114.0(5) . . ?
H10E C105 H10F 107.8 . . ?
C106 C105 H10E 109.0 . . ?
C106 C105 H10F 109.0 . . ?
C104 C105 H10E 109.0 . . ?
C104 C105 H10F 109.0 . . ?
C104 C105 C106 112.8(5) . . ?
C135 C136 H13K 109.1 . . ?
C135 C136 H13L 109.1 . . ?
H13K C136 H13L 107.8 . . ?
C137 C136 C135 112.5(4) . . ?
C137 C136 H13K 109.1 . . ?
C137 C136 H13L 109.1 . . ?
C259 C260 H26E 108.7 . . ?
C259 C260 H26F 108.7 . . ?
C261 C260 C259 114.4(5) . . ?
C261 C260 H26E 108.7 . . ?
C261 C260 H26F 108.7 . . ?
H26E C260 H26F 107.6 . . ?
C161 C160 C159 114.0(5) . . ?
C161 C160 H16G 108.7 . . ?
C161 C160 H16H 108.7 . . ?
C159 C160 H16G 108.7 . . ?
C159 C160 H16H 108.7 . . ?
H16G C160 H16H 107.6 . . ?
C243 C244 H24G 109.0 . . ?
C243 C244 H24H 109.0 . . ?
C243 C244 C245 112.9(5) . . ?
H24G C244 H24H 107.8 . . ?
C245 C244 H24G 109.0 . . ?
C245 C244 H24H 109.0 . . ?
C235 C236 H23I 109.1 . . ?
C235 C236 H23J 109.1 . . ?
C235 C236 C237 112.4(6) . . ?
H23I C236 H23J 107.9 . . ?
C237 C236 H23I 109.1 . . ?
C237 C236 H23J 109.1 . . ?
C257 C262 C261 105.6(5) . . ?
C257 C262 H26G 110.6 . . ?
C257 C262 H26H 110.6 . . ?
C261 C262 H26G 110.6 . . ?
C261 C262 H26H 110.6 . . ?
H26G C262 H26H 108.8 . . ?
C246 C245 C244 113.6(5) . . ?
C246 C245 H24I 108.8 . . ?
C246 C245 H24J 108.8 . . ?
C244 C245 H24I 108.8 . . ?
C244 C245 H24J 108.8 . . ?
H24I C245 H24J 107.7 . . ?
C146 C145 H14G 108.6 . . ?
C146 C145 H14H 108.6 . . ?
H14G C145 H14H 107.6 . . ?
C144 C145 C146 114.5(5) . . ?
C144 C145 H14G 108.6 . . ?
C144 C145 H14H 108.6 . . ?
O9M C9M H9MA 109.5 . . ?
O9M C9M H9MB 109.5 . . ?
O9M C9M H9MC 109.5 . . ?
H9MA C9M H9MB 109.5 . . ?
H9MA C9M H9MC 109.5 . . ?
H9MB C9M H9MC 109.5 . . ?
C233 C238 H23K 110.5 . . ?
C233 C238 H23L 110.5 . . ?
C233 C238 C237 106.3(5) . . ?
H23K C238 H23L 108.7 . . ?
C237 C238 H23K 110.5 . . ?
C237 C238 H23L 110.5 . . ?
C211 C212 H21G 108.9 . . ?
C211 C212 H21H 108.9 . . ?
H21G C212 H21H 107.8 . . ?
C213 C212 C211 113.2(4) . . ?
C213 C212 H21G 108.9 . . ?
C213 C212 H21H 108.9 . . ?
C138 C137 H13M 108.8 . . ?
C138 C137 H13N 108.8 . . ?
C136 C137 C138 113.8(5) . . ?
C136 C137 H13M 108.8 . . ?
C136 C137 H13N 108.8 . . ?
H13M C137 H13N 107.7 . . ?
C143 C144 H14I 108.9 . . ?
C143 C144 H14J 108.9 . . ?
C145 C144 C143 113.3(6) . . ?
C145 C144 H14I 108.9 . . ?
C145 C144 H14J 108.9 . . ?
H14I C144 H14J 107.7 . . ?
C101 C106 C105 106.8(6) . . ?
C101 C106 H10G 110.4 . . ?
C101 C106 H10H 110.4 . . ?
C105 C106 H10G 110.4 . . ?
C105 C106 H10H 110.4 . . ?
H10G C106 H10H 108.6 . . ?
C127 C128 H12K 108.8 . . ?
C127 C128 H12L 108.8 . . ?
C129 C128 C127 113.9(6) . . ?
C129 C128 H12K 108.8 . . ?
C129 C128 H12L 108.8 . . ?
H12K C128 H12L 107.7 . . ?
C103 C104 H10I 108.7 . . ?
C103 C104 H10J 108.7 . . ?
C105 C104 C103 114.2(6) . . ?
C105 C104 H10I 108.7 . . ?
C105 C104 H10J 108.7 . . ?
H10I C104 H10J 107.6 . . ?
C3M O3M H3M 109.5 . . ?
C118 C119 C122 107.1(5) . . ?
C118 C119 H11K 110.3 . . ?
C118 C119 H11L 110.3 . . ?
C122 C119 H11K 110.3 . . ?
C122 C119 H11L 110.3 . . ?
H11K C119 H11L 108.5 . . ?
C8M O8M H8M 109.5 . . ?
C209 C214 H21I 110.1 . . ?
C209 C214 H21J 110.1 . . ?
C209 C214 C213 108.0(5) . . ?
H21I C214 H21J 108.4 . . ?
C213 C214 H21I 110.1 . . ?
C213 C214 H21J 110.1 . . ?
C4M O4M H4M 109.5 . . ?
C230 C229 H22K 108.5 . . ?
C230 C229 H22L 108.5 . . ?
H22K C229 H22L 107.5 . . ?
C228 C229 C230 115.0(6) . . ?
C228 C229 H22K 108.5 . . ?
C228 C229 H22L 108.5 . . ?
C236 C237 H23M 109.0 . . ?
C236 C237 H23N 109.0 . . ?
C238 C237 C236 112.8(6) . . ?
C238 C237 H23M 109.0 . . ?
C238 C237 H23N 109.0 . . ?
H23M C237 H23N 107.8 . . ?
C120 C121 H12M 109.0 . . ?
C120 C121 H12N 109.0 . . ?
C122 C121 C120 112.8(5) . . ?
C122 C121 H12M 109.0 . . ?
C122 C121 H12N 109.0 . . ?
H12M C121 H12N 107.8 . . ?
O4M C4M H4MA 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C227 C228 H22M 108.8 . . ?
C227 C228 H22N 108.8 . . ?
C229 C228 C227 113.6(5) . . ?
C229 C228 H22M 108.8 . . ?
C229 C228 H22N 108.8 . . ?
H22M C228 H22N 107.7 . . ?
C212 C213 H21K 109.3 . . ?
C212 C213 H21L 109.3 . . ?
C214 C213 C212 111.5(5) . . ?
C214 C213 H21K 109.3 . . ?
C214 C213 H21L 109.3 . . ?
H21K C213 H21L 108.0 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
O8M C8M H8MA 109.5 . . ?
O8M C8M H8MB 109.5 . . ?
O8M C8M H8MC 109.5 . . ?
H8MA C8M H8MB 109.5 . . ?
H8MA C8M H8MC 109.5 . . ?
H8MB C8M H8MC 109.5 . . ?
H7MA C7M H7MB 109.5 . . ?
H7MA C7M H7MC 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
O7M C7M H7MA 109.5 . . ?
O7M C7M H7MB 109.5 . . ?
O7M C7M H7MC 109.5 . . ?
C7M O7M H7M 109.5 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C5M O5M H5M 109.5 . . ?
O5M C5M H5MA 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
H1SA O1S H1SB 109.4 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6MA 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?

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
N201 C201 C206 C205 -178.5(4) . . . . ?
N209 C234 C233 N208 -36.7(4) . . . . ?
N209 C234 C233 C238 -163.9(4) . . . . ?
N209 C234 C235 C236 -178.6(6) . . . . ?
N210 C242 C241 N211 -36.5(4) . . . . ?
N210 C242 C241 C246 -163.9(4) . . . . ?
N210 C242 C243 C244 -177.9(5) . . . . ?
N207 C226 C225 N206 -35.4(4) . . . . ?
N207 C226 C225 C230 -164.1(4) . . . . ?
N207 C226 C227 C228 -176.4(5) . . . . ?
N203 C209 C210 N202 -34.5(4) . . . . ?
N203 C209 C210 C211 -163.8(4) . . . . ?
N203 C209 C214 C213 -178.3(5) . . . . ?
N214 C256 N215 C258 -10.1(4) . . . . ?
N214 C256 N215 C263 -160.8(3) . . . . ?
N214 C257 C258 N215 -34.8(4) . . . . ?
N214 C257 C258 C259 -162.9(4) . . . . ?
N214 C257 C262 C261 -178.9(4) . . . . ?
N204 C217 C220 C221 -176.6(4) . . . . ?
N105 C118 C117 N104 -34.3(5) . . . . ?
N105 C118 C117 C120 -163.0(5) . . . . ?
N105 C118 C119 C122 -176.8(5) . . . . ?
O207 C256 N215 C258 170.3(4) . . . . ?
O207 C256 N215 C263 19.5(6) . . . . ?
N206 C225 C230 C229 -176.4(5) . . . . ?
N213 C249 C250 N212 -34.7(4) . . . . ?
N213 C249 C250 C251 -162.7(4) . . . . ?
N213 C249 C254 C253 -178.1(4) . . . . ?
N200 C202 C201 N201 -35.1(4) . . . . ?
N200 C202 C201 C206 -164.0(4) . . . . ?
N200 C202 C203 C204 -175.7(4) . . . . ?
N205 C218 C217 N204 -34.3(4) . . . . ?
N205 C218 C217 C220 -161.9(4) . . . . ?
O100 C100 N101 C101 165.6(4) . . . . ?
O100 C100 N101 C107 23.2(7) . . . . ?
N110 C140 N111 C141 -10.3(4) . . . . ?
N110 C140 N111 C147 -159.8(3) . . . . ?
N110 C142 C143 C144 -179.1(5) . . . . ?
C108 N102 C107 N101 -134.9(4) . . . . ?
C108 N102 C110 C109 31.4(4) . . . . ?
C108 N102 C110 C111 154.3(4) . . . . ?
C108 N103 C109 C110 31.0(5) . . . . ?
C108 N103 C109 C114 151.2(4) . . . . ?
C108 N103 C115 N104 91.5(5) . . . . ?
N113 C149 C150 N112 -35.5(4) . . . . ?
N113 C149 C150 C151 -162.2(4) . . . . ?
N113 C149 C154 C153 -178.6(4) . . . . ?
O101 C108 N102 C107 22.6(7) . . . . ?
O101 C108 N102 C110 165.0(4) . . . . ?
O101 C108 N103 C109 169.7(4) . . . . ?
O101 C108 N103 C115 16.7(7) . . . . ?
N109 C134 C133 N108 -35.8(4) . . . . ?
N109 C134 C133 C138 -164.2(4) . . . . ?
N109 C134 C135 C136 -177.5(4) . . . . ?
N211 C241 C246 C245 -175.5(4) . . . . ?
N202 C210 C211 C212 -178.0(4) . . . . ?
N100 C100 N101 C101 -15.5(5) . . . . ?
N100 C100 N101 C107 -157.9(4) . . . . ?
N100 C102 C101 N101 -37.2(4) . . . . ?
N100 C102 C101 C106 -164.9(4) . . . . ?
N100 C102 C103 C104 -175.3(5) . . . . ?
C240 N210 C239 N209 -122.4(4) . . . . ?
C240 N210 C242 C241 31.8(4) . . . . ?
C240 N210 C242 C243 153.3(4) . . . . ?
C240 N211 C247 N212 90.3(5) . . . . ?
C240 N211 C241 C242 30.7(4) . . . . ?
C240 N211 C241 C246 150.3(4) . . . . ?
N114 C157 C158 N115 -31.5(4) . . . . ?
N114 C157 C158 C159 -159.7(4) . . . . ?
N114 C157 C162 C161 179.9(5) . . . . ?
C100 N100 C163 N115 87.3(5) . . . . ?
C100 N100 C102 C101 29.9(4) . . . . ?
C100 N100 C102 C103 151.2(5) . . . . ?
C100 N101 C101 C102 33.3(4) . . . . ?
C100 N101 C101 C106 156.3(4) . . . . ?
C100 N101 C107 N102 -135.2(4) . . . . ?
O105 C140 N111 C141 170.1(4) . . . . ?
O105 C140 N111 C147 20.6(6) . . . . ?
C140 N110 C139 N109 -126.1(4) . . . . ?
C140 N110 C142 C141 31.6(4) . . . . ?
C140 N110 C142 C143 153.8(5) . . . . ?
C140 N111 C141 C142 28.9(4) . . . . ?
C140 N111 C141 C146 146.9(5) . . . . ?
C140 N111 C147 N112 81.3(5) . . . . ?
N115 C158 C159 C160 -178.3(5) . . . . ?
N208 C233 C238 C237 -175.4(6) . . . . ?
N212 C250 C251 C252 -176.9(4) . . . . ?
C256 N214 C257 C258 31.5(4) . . . . ?
C256 N214 C257 C262 154.0(4) . . . . ?
C256 N214 C255 N213 -127.3(4) . . . . ?
C256 N215 C258 C257 28.7(4) . . . . ?
C256 N215 C258 C259 148.6(4) . . . . ?
C256 N215 C263 N200 90.9(5) . . . . ?
N215 C258 C259 C260 -175.3(4) . . . . ?
N108 C133 C138 C137 -175.7(4) . . . . ?
N107 C126 C127 C128 -176.7(5) . . . . ?
C248 N213 C249 C250 31.0(4) . . . . ?
C248 N213 C249 C254 153.1(4) . . . . ?
C248 N213 C255 N214 -131.9(4) . . . . ?
C248 N212 C247 N211 90.4(5) . . . . ?
C248 N212 C250 C249 28.8(4) . . . . ?
C248 N212 C250 C251 148.3(4) . . . . ?
N111 C141 C142 N110 -35.0(4) . . . . ?
N111 C141 C142 C143 -163.6(4) . . . . ?
N111 C141 C146 C145 -174.7(5) . . . . ?
N102 C108 N103 C109 -12.3(5) . . . . ?
N102 C108 N103 C115 -165.3(4) . . . . ?
N102 C110 C111 C112 -177.3(4) . . . . ?
C257 N214 C256 O207 165.3(4) . . . . ?
C257 N214 C256 N215 -14.3(4) . . . . ?
C257 N214 C255 N213 94.9(5) . . . . ?
C257 C258 C259 C260 -60.2(5) . . . . ?
N112 C150 C151 C152 -175.7(4) . . . . ?
C132 N109 C139 N110 -140.0(4) . . . . ?
C132 N109 C134 C133 31.6(4) . . . . ?
C132 N109 C134 C135 155.4(4) . . . . ?
C132 N108 C131 N107 96.2(5) . . . . ?
C132 N108 C133 C134 29.8(4) . . . . ?
C132 N108 C133 C138 150.5(4) . . . . ?
C163 N100 C100 O100 17.5(7) . . . . ?
C163 N100 C100 N101 -161.4(4) . . . . ?
C163 N100 C102 C101 -179.8(4) . . . . ?
C163 N100 C102 C103 -58.5(6) . . . . ?
C163 N115 C156 O107 21.7(7) . . . . ?
C163 N115 C156 N114 -157.3(4) . . . . ?
C163 N115 C158 C157 173.7(4) . . . . ?
C163 N115 C158 C159 -64.4(6) . . . . ?
C247 N211 C240 O205 17.6(6) . . . . ?
C247 N211 C240 N210 -162.2(3) . . . . ?
C247 N211 C241 C242 178.4(4) . . . . ?
C247 N211 C241 C246 -61.9(6) . . . . ?
C247 N212 C248 O206 17.7(7) . . . . ?
C247 N212 C248 N213 -163.7(4) . . . . ?
C247 N212 C250 C249 -178.8(4) . . . . ?
C247 N212 C250 C251 -59.2(6) . . . . ?
C148 N113 C149 C150 32.1(5) . . . . ?
C148 N113 C149 C154 153.0(4) . . . . ?
C148 N113 C155 N114 -138.7(5) . . . . ?
C148 N112 C150 C149 29.3(5) . . . . ?
C148 N112 C150 C151 148.9(4) . . . . ?
C148 N112 C147 N111 86.3(5) . . . . ?
C156 N114 C155 N113 -120.3(5) . . . . ?
C156 N114 C157 C158 28.2(5) . . . . ?
C156 N114 C157 C162 150.0(5) . . . . ?
C156 N115 C163 N100 89.1(5) . . . . ?
C156 N115 C158 C157 25.8(5) . . . . ?
C156 N115 C158 C159 147.6(5) . . . . ?
C202 N200 C200 N201 -10.8(4) . . . . ?
C202 N200 C200 O200 170.1(4) . . . . ?
C202 N200 C263 N215 -59.5(6) . . . . ?
C202 C201 C206 C205 -60.7(5) . . . . ?
C202 C203 C204 C205 53.5(6) . . . . ?
C239 N209 C232 O204 22.4(7) . . . . ?
C239 N209 C232 N208 -157.2(4) . . . . ?
C239 N209 C234 C233 174.6(4) . . . . ?
C239 N209 C234 C235 -62.4(6) . . . . ?
C239 N210 C240 O205 21.9(6) . . . . ?
C239 N210 C240 N211 -158.3(3) . . . . ?
C239 N210 C242 C241 176.0(3) . . . . ?
C239 N210 C242 C243 -62.5(6) . . . . ?
C139 N110 C140 O105 24.7(6) . . . . ?
C139 N110 C140 N111 -154.8(3) . . . . ?
C139 N110 C142 C141 171.9(4) . . . . ?
C139 N110 C142 C143 -65.9(6) . . . . ?
C139 N109 C132 N108 -153.8(4) . . . . ?
C139 N109 C132 O104 25.2(7) . . . . ?
C139 N109 C134 C133 171.4(4) . . . . ?
C139 N109 C134 C135 -64.8(5) . . . . ?
N103 C108 N102 C107 -155.4(4) . . . . ?
N103 C108 N102 C110 -12.9(5) . . . . ?
N103 C109 C110 N102 -36.6(4) . . . . ?
N103 C109 C110 C111 -164.7(4) . . . . ?
N103 C109 C114 C113 -176.8(4) . . . . ?
C242 N210 C240 O205 166.7(4) . . . . ?
C242 N210 C240 N211 -13.6(4) . . . . ?
C242 N210 C239 N209 97.4(5) . . . . ?
C242 C241 C246 C245 -60.7(5) . . . . ?
C242 C243 C244 C245 53.8(7) . . . . ?
N101 C101 C106 C105 -177.9(5) . . . . ?
N106 C125 C126 N107 -34.9(4) . . . . ?
N106 C125 C126 C127 -160.8(4) . . . . ?
N106 C125 C130 C129 -179.0(5) . . . . ?
C224 N207 C231 N208 90.8(5) . . . . ?
C224 N207 C226 C225 29.5(5) . . . . ?
C224 N207 C226 C227 151.4(4) . . . . ?
C224 N206 C223 N205 -123.0(5) . . . . ?
C224 N206 C225 C226 31.0(4) . . . . ?
C224 N206 C225 C230 152.4(5) . . . . ?
C249 N213 C248 O206 164.8(4) . . . . ?
C249 N213 C248 N212 -13.8(5) . . . . ?
C249 N213 C255 N214 91.3(5) . . . . ?
C249 C250 C251 C252 -61.9(5) . . . . ?
C249 C254 C253 C252 53.1(6) . . . . ?
C231 N207 C224 N206 -168.0(4) . . . . ?
C231 N207 C224 O203 11.8(7) . . . . ?
C231 N207 C226 C225 -174.9(4) . . . . ?
C231 N207 C226 C227 -53.0(6) . . . . ?
C231 N208 C232 N209 -163.3(4) . . . . ?
C231 N208 C232 O204 17.1(7) . . . . ?
C231 N208 C233 C234 -178.6(4) . . . . ?
C231 N208 C233 C238 -57.5(7) . . . . ?
C201 N201 C200 O200 165.6(4) . . . . ?
C201 N201 C200 N200 -13.5(4) . . . . ?
C201 N201 C207 N202 86.5(5) . . . . ?
C201 C202 C203 C204 -59.8(5) . . . . ?
C201 C206 C205 C204 53.1(6) . . . . ?
C255 N214 C256 O207 22.9(6) . . . . ?
C255 N214 C256 N215 -156.7(4) . . . . ?
C255 N214 C257 C258 173.4(3) . . . . ?
C255 N214 C257 C262 -64.2(5) . . . . ?
C255 N213 C248 O206 23.5(7) . . . . ?
C255 N213 C248 N212 -155.2(4) . . . . ?
C255 N213 C249 C250 172.3(4) . . . . ?
C255 N213 C249 C254 -65.6(5) . . . . ?
C134 N109 C132 N108 -14.0(5) . . . . ?
C134 N109 C132 O104 165.0(5) . . . . ?
C134 N109 C139 N110 84.6(5) . . . . ?
C134 C133 C138 C137 -59.7(6) . . . . ?
C134 C135 C136 C137 52.4(7) . . . . ?
C232 N209 C239 N210 -130.9(4) . . . . ?
C232 N209 C234 C233 33.0(5) . . . . ?
C232 N209 C234 C235 156.0(5) . . . . ?
C232 N208 C231 N207 88.2(5) . . . . ?
C232 N208 C233 C234 29.6(5) . . . . ?
C232 N208 C233 C238 150.6(5) . . . . ?
C216 N204 C215 N203 93.1(5) . . . . ?
C216 N204 C217 C218 28.1(4) . . . . ?
C216 N204 C217 C220 148.3(4) . . . . ?
C216 N205 C223 N206 -130.0(5) . . . . ?
C216 N205 C218 C219 153.3(4) . . . . ?
C216 N205 C218 C217 31.2(4) . . . . ?
C141 N111 C147 N112 -63.7(5) . . . . ?
C141 C142 C143 C144 -62.2(6) . . . . ?
C141 C146 C145 C144 53.8(8) . . . . ?
C109 N103 C115 N104 -56.9(6) . . . . ?
C109 C110 C111 C112 -59.6(6) . . . . ?
C215 N203 C208 O201 20.8(7) . . . . ?
C215 N203 C208 N202 -161.0(4) . . . . ?
C215 N203 C209 C210 177.4(4) . . . . ?
C215 N203 C209 C214 -60.6(6) . . . . ?
C215 N204 C216 N205 -160.8(3) . . . . ?
C215 N204 C216 O202 18.6(6) . . . . ?
C215 N204 C217 C218 178.1(4) . . . . ?
C215 N204 C217 C220 -61.7(5) . . . . ?
C102 N100 C100 O100 169.2(5) . . . . ?
C102 N100 C100 N101 -9.7(5) . . . . ?
C102 N100 C163 N115 -59.8(6) . . . . ?
C102 C101 C106 C105 -60.4(6) . . . . ?
C102 C103 C104 C105 53.1(8) . . . . ?
C258 N215 C263 N200 -55.8(6) . . . . ?
C258 C257 C262 C261 -61.4(5) . . . . ?
C258 C259 C260 C261 53.4(7) . . . . ?
N104 C117 C120 C121 -179.3(5) . . . . ?
C131 N108 C132 N109 -164.1(4) . . . . ?
C131 N108 C132 O104 16.9(7) . . . . ?
C131 N108 C133 C134 -178.6(4) . . . . ?
C131 N108 C133 C138 -57.9(6) . . . . ?
C131 N107 C124 O103 21.1(7) . . . . ?
C131 N107 C124 N106 -158.9(4) . . . . ?
C131 N107 C126 C125 177.4(4) . . . . ?
C131 N107 C126 C127 -62.3(7) . . . . ?
C116 N105 C118 C117 30.1(5) . . . . ?
C116 N105 C118 C119 151.6(5) . . . . ?
C116 N105 C123 N106 -127.0(4) . . . . ?
C116 N104 C115 N103 93.5(5) . . . . ?
C116 N104 C117 C118 28.5(5) . . . . ?
C116 N104 C117 C120 149.7(5) . . . . ?
C219 C218 C217 N204 -163.0(4) . . . . ?
C219 C218 C217 C220 69.4(5) . . . . ?
C219 C222 C221 C220 -51.3(6) . . . . ?
C200 N201 C201 C202 30.8(4) . . . . ?
C200 N201 C201 C206 153.8(4) . . . . ?
C200 N201 C207 N202 -133.4(4) . . . . ?
C200 N200 C202 C201 29.4(4) . . . . ?
C200 N200 C202 C203 149.9(4) . . . . ?
C200 N200 C263 N215 90.8(5) . . . . ?
C133 N108 C132 N109 -11.0(5) . . . . ?
C133 N108 C132 O104 169.9(5) . . . . ?
C133 N108 C131 N107 -52.2(6) . . . . ?
C133 C134 C135 C136 -59.6(5) . . . . ?
C133 C138 C137 C136 54.9(7) . . . . ?
C226 N207 C224 N206 -11.4(5) . . . . ?
C226 N207 C224 O203 168.4(4) . . . . ?
C226 N207 C231 N208 -61.9(6) . . . . ?
C226 C225 C230 C229 -59.3(6) . . . . ?
C226 C227 C228 C229 51.8(7) . . . . ?
C223 N206 C224 N207 -155.4(4) . . . . ?
C223 N206 C224 O203 24.7(7) . . . . ?
C223 N206 C225 C226 172.4(4) . . . . ?
C223 N206 C225 C230 -66.1(6) . . . . ?
C223 N205 C216 N204 -156.9(4) . . . . ?
C223 N205 C216 O202 23.7(7) . . . . ?
C223 N205 C218 C219 -63.8(5) . . . . ?
C223 N205 C218 C217 174.1(4) . . . . ?
C207 N201 C201 C202 176.1(3) . . . . ?
C207 N201 C201 C206 -60.8(6) . . . . ?
C207 N201 C200 O200 20.7(6) . . . . ?
C207 N201 C200 N200 -158.3(4) . . . . ?
C207 N202 C208 N203 -157.2(4) . . . . ?
C207 N202 C208 O201 20.8(7) . . . . ?
C207 N202 C210 C209 174.9(4) . . . . ?
C207 N202 C210 C211 -62.4(6) . . . . ?
C208 N203 C215 N204 94.0(5) . . . . ?
C208 N203 C209 C210 29.2(4) . . . . ?
C208 N203 C209 C214 151.2(5) . . . . ?
C208 N202 C207 N201 -132.6(4) . . . . ?
C208 N202 C210 C209 29.8(5) . . . . ?
C208 N202 C210 C211 152.5(4) . . . . ?
C250 N212 C248 O206 170.9(4) . . . . ?
C250 N212 C248 N213 -10.5(5) . . . . ?
C250 N212 C247 N211 -58.7(6) . . . . ?
C250 C249 C254 C253 -61.0(5) . . . . ?
C250 C251 C252 C253 55.6(5) . . . . ?
C251 C252 C253 C254 -53.3(7) . . . . ?
C149 N113 C148 O106 167.0(5) . . . . ?
C149 N113 C148 N112 -14.3(5) . . . . ?
C149 N113 C155 N114 89.6(5) . . . . ?
C149 C150 C151 C152 -61.4(5) . . . . ?
C149 C154 C153 C152 53.2(6) . . . . ?
C115 N103 C109 C110 -177.5(4) . . . . ?
C115 N103 C109 C114 -57.3(6) . . . . ?
C115 N104 C116 O102 20.9(7) . . . . ?
C115 N104 C116 N105 -160.2(4) . . . . ?
C115 N104 C117 C118 177.0(4) . . . . ?
C115 N104 C117 C120 -61.8(7) . . . . ?
C150 N112 C148 N113 -10.3(6) . . . . ?
C150 N112 C148 O106 168.4(5) . . . . ?
C150 N112 C147 N111 -62.7(6) . . . . ?
C150 C149 C154 C153 -61.7(5) . . . . ?
C150 C151 C152 C153 52.7(6) . . . . ?
C155 N113 C148 O106 30.3(8) . . . . ?
C155 N113 C148 N112 -151.0(4) . . . . ?
C155 N113 C149 C150 168.0(4) . . . . ?
C155 N113 C149 C154 -71.0(6) . . . . ?
C155 N114 C156 O107 25.4(7) . . . . ?
C155 N114 C156 N115 -155.7(4) . . . . ?
C155 N114 C157 C158 171.5(4) . . . . ?
C155 N114 C157 C162 -66.7(6) . . . . ?
C142 N110 C140 O105 165.2(4) . . . . ?
C142 N110 C140 N111 -14.4(4) . . . . ?
C142 N110 C139 N109 97.5(5) . . . . ?
C142 C141 C146 C145 -61.2(6) . . . . ?
C142 C143 C144 C145 52.4(8) . . . . ?
C101 N101 C107 N102 88.2(5) . . . . ?
C101 C102 C103 C104 -58.7(6) . . . . ?
C107 N102 C110 C109 173.2(4) . . . . ?
C107 N102 C110 C111 -63.9(6) . . . . ?
C107 N101 C101 C102 174.7(4) . . . . ?
C107 N101 C101 C106 -62.4(6) . . . . ?
C218 N205 C216 N204 -14.5(4) . . . . ?
C218 N205 C216 O202 166.1(4) . . . . ?
C218 N205 C223 N206 91.6(5) . . . . ?
C218 C219 C222 C221 52.2(6) . . . . ?
C218 C217 C220 C221 -61.2(5) . . . . ?
C241 N211 C240 O205 167.6(4) . . . . ?
C241 N211 C240 N210 -12.1(4) . . . . ?
C241 N211 C247 N212 -54.4(6) . . . . ?
C241 C242 C243 C244 -61.6(5) . . . . ?
C241 C246 C245 C244 54.1(6) . . . . ?
C124 N107 C131 N108 92.9(5) . . . . ?
C124 N107 C126 C125 27.5(5) . . . . ?
C124 N107 C126 C127 147.8(5) . . . . ?
C124 N106 C125 C126 32.0(5) . . . . ?
C124 N106 C125 C130 152.7(5) . . . . ?
C124 N106 C123 N105 -123.0(4) . . . . ?
C209 N203 C215 N204 -50.6(6) . . . . ?
C209 N203 C208 O201 169.8(4) . . . . ?
C209 N203 C208 N202 -12.1(5) . . . . ?
C209 C210 C211 C212 -59.5(6) . . . . ?
C209 C214 C213 C212 55.1(7) . . . . ?
C147 N111 C141 C142 177.6(3) . . . . ?
C147 N111 C141 C146 -64.3(6) . . . . ?
C147 N112 C148 N113 -163.5(4) . . . . ?
C147 N112 C148 O106 15.2(8) . . . . ?
C147 N112 C150 C149 -178.7(4) . . . . ?
C147 N112 C150 C151 -59.1(6) . . . . ?
C210 N202 C207 N201 86.3(5) . . . . ?
C210 N202 C208 N203 -12.0(5) . . . . ?
C210 N202 C208 O201 166.1(5) . . . . ?
C210 C209 C214 C213 -61.4(6) . . . . ?
C210 C211 C212 C213 54.2(7) . . . . ?
C217 N204 C216 N205 -9.6(4) . . . . ?
C217 N204 C216 O202 169.9(4) . . . . ?
C217 N204 C215 N203 -53.8(5) . . . . ?
C217 C220 C221 C222 53.6(6) . . . . ?
C263 N200 C202 C201 -176.9(4) . . . . ?
C263 N200 C202 C203 -56.4(6) . . . . ?
C263 N200 C200 N201 -165.0(3) . . . . ?
C263 N200 C200 O200 16.0(6) . . . . ?
C263 N215 C258 C257 178.3(4) . . . . ?
C263 N215 C258 C259 -61.8(6) . . . . ?
C125 N106 C124 O103 164.3(4) . . . . ?
C125 N106 C124 N107 -15.7(5) . . . . ?
C125 N106 C123 N105 99.9(5) . . . . ?
C125 C126 C127 C128 -61.7(6) . . . . ?
C125 C130 C129 C128 53.7(7) . . . . ?
C206 C205 C204 C203 -52.2(7) . . . . ?
C118 N105 C116 O102 165.8(5) . . . . ?
C118 N105 C116 N104 -13.1(5) . . . . ?
C118 N105 C123 N106 89.6(5) . . . . ?
C118 C117 C120 C121 -62.6(6) . . . . ?
C157 N114 C156 O107 168.5(4) . . . . ?
C157 N114 C156 N115 -12.6(5) . . . . ?
C157 N114 C155 N113 101.1(5) . . . . ?
C157 C158 C159 C160 -61.5(6) . . . . ?
C157 C162 C161 C160 52.0(7) . . . . ?
C203 C202 C201 N201 -163.2(4) . . . . ?
C203 C202 C201 C206 67.9(5) . . . . ?
C151 C152 C153 C154 -51.2(7) . . . . ?
C117 N104 C116 O102 170.4(5) . . . . ?
C117 N104 C116 N105 -10.7(5) . . . . ?
C117 N104 C115 N103 -51.4(6) . . . . ?
C117 C118 C119 C122 -59.7(6) . . . . ?
C117 C120 C121 C122 54.5(8) . . . . ?
C158 N115 C163 N100 -55.2(6) . . . . ?
C158 N115 C156 O107 169.9(5) . . . . ?
C158 N115 C156 N114 -9.1(5) . . . . ?
C158 C157 C162 C161 -61.4(6) . . . . ?
C158 C159 C160 C161 50.7(7) . . . . ?
C225 N206 C224 N207 -13.4(5) . . . . ?
C225 N206 C224 O203 166.8(4) . . . . ?
C225 N206 C223 N205 99.6(5) . . . . ?
C225 C226 C227 C228 -59.9(6) . . . . ?
C225 C230 C229 C228 52.6(9) . . . . ?
C254 C249 C250 N212 -162.9(4) . . . . ?
C254 C249 C250 C251 69.1(5) . . . . ?
C123 N105 C116 O102 18.4(7) . . . . ?
C123 N105 C116 N104 -160.5(4) . . . . ?
C123 N105 C118 C117 177.6(4) . . . . ?
C123 N105 C118 C119 -60.9(7) . . . . ?
C123 N106 C124 O103 22.3(6) . . . . ?
C123 N106 C124 N107 -157.7(4) . . . . ?
C123 N106 C125 C126 173.5(4) . . . . ?
C123 N106 C125 C130 -65.8(6) . . . . ?
C126 N107 C131 N108 -53.4(6) . . . . ?
C126 N107 C124 O103 171.5(5) . . . . ?
C126 N107 C124 N106 -8.5(5) . . . . ?
C126 C125 C130 C129 -62.3(6) . . . . ?
C126 C127 C128 C129 52.4(8) . . . . ?
C222 C219 C218 N205 -177.8(4) . . . . ?
C222 C219 C218 C217 -60.6(5) . . . . ?
C154 C149 C150 N112 -163.5(4) . . . . ?
C154 C149 C150 C151 69.8(5) . . . . ?
C243 C242 C241 N211 -164.3(4) . . . . ?
C243 C242 C241 C246 68.2(5) . . . . ?
C243 C244 C245 C246 -53.3(7) . . . . ?
C110 N102 C107 N101 88.1(5) . . . . ?
C110 C109 C114 C113 -61.3(5) . . . . ?
C112 C113 C114 C109 56.2(7) . . . . ?
C234 N209 C239 N210 91.9(5) . . . . ?
C234 N209 C232 O204 164.3(5) . . . . ?
C234 N209 C232 N208 -15.2(5) . . . . ?
C234 C233 C238 C237 -60.1(7) . . . . ?
C234 C235 C236 C237 55.0(8) . . . . ?
C227 C226 C225 N206 -164.1(4) . . . . ?
C227 C226 C225 C230 67.1(5) . . . . ?
C211 C212 C213 C214 -53.6(8) . . . . ?
C162 C157 C158 N115 -161.4(4) . . . . ?
C162 C157 C158 C159 70.4(6) . . . . ?
C162 C161 C160 C159 -49.0(8) . . . . ?
C233 N208 C231 N207 -60.5(6) . . . . ?
C233 N208 C232 N209 -10.3(5) . . . . ?
C233 N208 C232 O204 170.1(5) . . . . ?
C233 C234 C235 C236 -60.2(7) . . . . ?
C233 C238 C237 C236 55.0(9) . . . . ?
C130 C125 C126 N107 -163.0(4) . . . . ?
C130 C125 C126 C127 71.1(5) . . . . ?
C130 C129 C128 C127 -51.9(8) . . . . ?
C111 C112 C113 C114 -54.1(8) . . . . ?
C235 C234 C233 N208 -166.6(4) . . . . ?
C235 C234 C233 C238 66.2(6) . . . . ?
C235 C236 C237 C238 -55.2(10) . . . . ?
C135 C134 C133 N108 -164.8(4) . . . . ?
C135 C134 C133 C138 66.9(5) . . . . ?
C135 C136 C137 C138 -53.1(9) . . . . ?
C230 C229 C228 C227 -51.1(9) . . . . ?
C113 C112 C111 C110 52.6(7) . . . . ?
C114 C109 C110 N102 -164.7(4) . . . . ?
C114 C109 C110 C111 67.2(6) . . . . ?
C146 C141 C142 N110 -160.7(4) . . . . ?
C146 C141 C142 C143 70.7(5) . . . . ?
C146 C145 C144 C143 -51.4(9) . . . . ?
C103 C102 C101 N101 -165.5(4) . . . . ?
C103 C102 C101 C106 66.8(6) . . . . ?
C260 C261 C262 C257 52.9(6) . . . . ?
C262 C257 C258 N215 -163.2(4) . . . . ?
C262 C257 C258 C259 68.7(5) . . . . ?
C262 C261 C260 C259 -52.2(8) . . . . ?
C106 C105 C104 C103 -52.2(10) . . . . ?
C104 C105 C106 C101 52.9(8) . . . . ?
C119 C118 C117 N104 -162.3(5) . . . . ?
C119 C118 C117 C120 69.0(6) . . . . ?
C119 C122 C121 C120 -52.0(9) . . . . ?
C214 C209 C210 N202 -164.2(4) . . . . ?
C214 C209 C210 C211 66.5(6) . . . . ?
C121 C122 C119 C118 52.2(8) . . . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.009 0.207 -0.017 123 22 ' '
2 -0.010 0.707 1.017 123 22 ' '
3 0.337 0.352 0.565 329 73 ' '
4 0.663 0.852 0.435 329 73 ' '
_platon_squeeze_details          
;
TITL cycHC_SMosher_x3 in P21 #4
CELL   16.5100   27.3120   17.9570     90.00     96.33     90.00
SPGR P21
# Solvent Accessible Volume =     907.9
# Electrons Found in S.A.V. =     190.0
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.267 0.308 0.655 !       3.40 eA-3
C102 0.913 0.690 0.950 !       2.16 eA-3
C103 0.253 0.342 0.642 !       2.15 eA-3
C104 0.728 0.729 0.433 !       1.92 eA-3
C105 0.806 0.725 0.503 !       1.79 eA-3
C106 0.439 0.986 0.465 !       1.47 eA-3
C107 0.381 0.985 0.469 !       1.40 eA-3
C108 0.878 0.655 0.048 !       1.20 eA-3
C109 0.870 0.713 0.511 !       0.92 eA-3
Q110 0.470 0.096 0.940 !       0.74 eA-3
Q111 0.030 0.037 0.560 !       0.67 eA-3
C112 0.392 0.375 0.579 !       0.60 eA-3
Q113 0.029 0.015 0.579 !       0.60 eA-3
C114 0.177 0.161 0.474 !       0.59 eA-3
Q115 0.519 0.967 0.967 !       0.53 eA-3
C116 0.119 0.382 0.688 !       0.52 eA-3
Q117 0.572 0.465 0.029 !       0.52 eA-3
C118 0.120 0.151 0.439 !       0.51 eA-3
;
_olex2_submission_special_instructions 'No special instructions were received'
