#------------------------------------------------------------------------------
#$Date: 2017-05-05 23:29:39 +0200 (vie 05 de may de 2017) $
#$Revision: 196265 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/00/7120019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7120019
loop_
_publ_author_name
'Wierzbicki, M.'
'Głowacka, A A'
'Szymański, M P'
'Szumna, A.'
_publ_section_title
;
 A chiral member of the family of organic hexameric cages.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5200
_journal_page_last               5203
_journal_paper_doi               10.1039/c7cc02245j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C288 H336 N24 O48, 13.5(C7 H8)'
_chemical_formula_sum            'C382.5 H444 N24 O48'
_chemical_formula_weight         6145.59
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   36.9553(7)
_cell_length_b                   36.9553(7)
_cell_length_c                   119.924(3)
_cell_measurement_reflns_used    17159
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      68.6410
_cell_measurement_theta_min      3.7210
_cell_volume                     141837(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00  -35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega -131.00 -104.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -57.4132 -125.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega -126.00  -72.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -57.4132 -125.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00  102.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       57.4132  -94.0000   30.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega   29.00   94.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       57.4132  -94.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  121.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       57.4132   61.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   23.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       57.4132  -94.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega -146.00  -54.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.5000  -77.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 11 omega  101.00  176.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  104.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   89.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -37.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   99.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -50.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   50.00  149.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -77.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   78.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -37.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 16 omega   84.00  141.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264   50.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 17 omega  110.00  167.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  104.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 18 omega  102.00  141.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  104.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 19 omega  113.00  145.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -77.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   58.00   93.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -77.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   76.00   1.0000  134.0000
omega____ theta____ kappa____ phi______ frames
    -      114.8264  -37.0000  120.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0218839333
_diffrn_orient_matrix_UB_12      -0.0095143333
_diffrn_orient_matrix_UB_13      0.0095674667
_diffrn_orient_matrix_UB_21      0.0133332000
_diffrn_orient_matrix_UB_22      -0.0231718000
_diffrn_orient_matrix_UB_23      -0.0082238000
_diffrn_orient_matrix_UB_31      0.0407715333
_diffrn_orient_matrix_UB_32      0.0410556667
_diffrn_orient_matrix_UB_33      -0.0024227333
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            30276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.214
_diffrn_reflns_theta_min         3.673
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_F_000             39492
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         30276
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10031
_reflns_number_total             30276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc02245j2.cif
_cod_data_source_block           hexamer_3
_cod_depositor_comments          'Adding full bibliography for 7120019.cif.'
_cod_original_cell_volume        141838(6)
_cod_original_formula_sum        'C382.50 H444 N24 O48'
_cod_database_code               7120019
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
2. Restrained distances
 C211-C212
 0.005 with sigma of 1.505
 C247-C241
 2.52 with sigma of 0.01
 C243-C241
 2.52 with sigma of 0.01
3. Restrained planarity
 C247, C242, C243, C241
 with sigma of 0.05
4. Rigid bond restraints
 C241, C242, C247, C246, C245
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C222, C223, C224, C225
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C31(H31), C33(H33), C51(H51), C53(H53), C71(H71),
 C73(H73), C91(H91), C93(H93), C111(H111), C113(H113), C131(H131), C133(H133),
 C151(H151), C153(H153)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C32(H32A,H32B), C52(H52A,H52B), C72(H72A,H72B), C92(H92A,
 H92B), C112(H11A,H11B), C132(H13A,H13B), C152(H15D,H15E)
6.c Me refined with riding coordinates:
 C241(H24A,H24B,H24C), C211(H21A,H21B,H21C), C201(H20A,H20B,H20C), C231(H23A,
 H23B,H23C), C221(H22A,H22B,H22C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C22(H22), C29(H29), C42(H42), C49(H49), C62(H62), C69(H69),
 C82(H82), C89(H89), C102(H102), C109(H109), C122(H122), C129(H129), C142(H142),
  C149(H149), C247(H247), C246(H246), C245(H245), C244(H244), C243(H243),
 C213(H213), C214(H214), C215(H215), C216(H216), C217(H217), C203(H203),
 C204(H204), C205(H205), C206(H206), C207(H207), C233(H233), C234(H234),
 C235(H235), C236(H236), C237(H237), C223(H223), C224(H224), C225(H225)
6.e Fitted hexagon refined as free rotating group:
 C242(C247,C246,C245,C244,C243), C212(C213,C214,C215,C216,C217)
6.f Tetrahedral OH refined with riding coordinates:
 O147(H147)
6.g Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C114(H11C,H11D,H11E),
 C115(H11F,H11G,H11H), C134(H13C,H13D,H13E), C135(H13F,H13G,H13H), C154(H15F,
 H15G,H15H), C155(H15I,H15J,H15K)
6.h Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O87(H87), O88(H88), O107(H107), O108(H108), O127(H127), O128(H128), O148(H148)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
C1 C 0.35888(12) 0.23317(13) -0.00295(3) 0.0714(10) Uani 1 1 d . . . . .
C2 C 0.36855(12) 0.25800(14) 0.00666(3) 0.0737(10) Uani 1 1 d . . . . .
H2 H 0.3571 0.2443 0.0133 0.088 Uiso 1 1 calc R . . . .
C3 C 0.39305(12) 0.30009(13) 0.00709(3) 0.0715(10) Uani 1 1 d . . . . .
C4 C 0.41126(13) 0.32022(14) -0.00275(3) 0.0757(11) Uani 1 1 d . . . . .
C5 C 0.40408(13) 0.29786(14) -0.01278(3) 0.0779(11) Uani 1 1 d . . . . .
C6 C 0.37823(14) 0.25500(14) -0.01280(3) 0.0783(11) Uani 1 1 d . . . . .
C9 C 0.42184(16) 0.31939(17) -0.02322(3) 0.0926(13) Uani 1 1 d . . . . .
H9 H 0.4159 0.3040 -0.0298 0.111 Uiso 1 1 calc R . . . .
C11 C 0.40130(12) 0.32568(13) 0.01791(3) 0.0757(10) Uani 1 1 d . . . . .
H11 H 0.4090 0.3541 0.0156 0.091 Uiso 1 1 calc R . . . .
C12 C 0.36193(12) 0.31010(14) 0.02512(3) 0.0856(12) Uani 1 1 d . . . . .
H12A H 0.3536 0.2821 0.0276 0.103 Uiso 1 1 calc R . . . .
H12B H 0.3692 0.3278 0.0317 0.103 Uiso 1 1 calc R . . . .
C13 C 0.32463(14) 0.30920(17) 0.01954(4) 0.1010(15) Uani 1 1 d . . . . .
H13 H 0.3150 0.2878 0.0137 0.121 Uiso 1 1 calc R . . . .
C14 C 0.33674(18) 0.35168(18) 0.01356(5) 0.131(2) Uani 1 1 d . . . . .
H14A H 0.3517 0.3744 0.0187 0.197 Uiso 1 1 calc GR . . . .
H14B H 0.3118 0.3514 0.0112 0.197 Uiso 1 1 calc GR . . . .
H14C H 0.3540 0.3552 0.0072 0.197 Uiso 1 1 calc GR . . . .
C15 C 0.28919(15) 0.2967(2) 0.02729(4) 0.139(2) Uani 1 1 d . . . . .
H15A H 0.2826 0.2708 0.0308 0.208 Uiso 1 1 calc GR . . . .
H15B H 0.2653 0.2932 0.0232 0.208 Uiso 1 1 calc GR . . . .
H15C H 0.2967 0.3180 0.0329 0.208 Uiso 1 1 calc GR . . . .
C21 C 0.43925(12) 0.32946(13) 0.02412(3) 0.0693(10) Uani 1 1 d . . . . .
C22 C 0.43556(12) 0.29917(12) 0.03154(3) 0.0675(10) Uani 1 1 d . . . . .
H22 H 0.4094 0.2755 0.0324 0.081 Uiso 1 1 calc R . . . .
C23 C 0.46802(12) 0.30173(12) 0.03772(3) 0.0656(9) Uani 1 1 d . . . . .
C24 C 0.50716(12) 0.33674(12) 0.03597(3) 0.0677(10) Uani 1 1 d . . . . .
C25 C 0.51335(13) 0.36790(13) 0.02866(3) 0.0719(10) Uani 1 1 d . . . . .
C26 C 0.47859(13) 0.36378(13) 0.02272(3) 0.0726(10) Uani 1 1 d . . . . .
C29 C 0.55343(12) 0.40447(13) 0.02713(3) 0.0767(11) Uani 1 1 d . . . . .
H29 H 0.5561 0.4250 0.0222 0.092 Uiso 1 1 calc R . . . .
C31 C 0.46239(11) 0.26828(11) 0.04600(3) 0.0676(9) Uani 1 1 d . . . . .
H31 H 0.4858 0.2816 0.0513 0.081 Uiso 1 1 calc R . . . .
C32 C 0.42250(11) 0.25208(12) 0.05287(3) 0.0705(10) Uani 1 1 d . . . . .
H32A H 0.4210 0.2760 0.0556 0.085 Uiso 1 1 calc R . . . .
H32B H 0.3989 0.2367 0.0479 0.085 Uiso 1 1 calc R . . . .
C33 C 0.41713(12) 0.22464(12) 0.06268(3) 0.0753(11) Uani 1 1 d . . . . .
H33 H 0.4149 0.1987 0.0599 0.090 Uiso 1 1 calc R . . . .
C34 C 0.45414(13) 0.24481(14) 0.07066(3) 0.0919(13) Uani 1 1 d . . . . .
H34A H 0.4780 0.2455 0.0673 0.138 Uiso 1 1 calc GR . . . .
H34B H 0.4473 0.2288 0.0774 0.138 Uiso 1 1 calc GR . . . .
H34C H 0.4604 0.2728 0.0723 0.138 Uiso 1 1 calc GR . . . .
C35 C 0.37664(12) 0.21363(13) 0.06869(3) 0.0849(12) Uani 1 1 d . . . . .
H35A H 0.3773 0.2388 0.0710 0.127 Uiso 1 1 calc GR . . . .
H35B H 0.3736 0.1969 0.0751 0.127 Uiso 1 1 calc GR . . . .
H35C H 0.3535 0.1983 0.0637 0.127 Uiso 1 1 calc GR . . . .
C41 C 0.46617(11) 0.23344(12) 0.04018(3) 0.0637(9) Uani 1 1 d . . . . .
C42 C 0.43247(12) 0.20015(12) 0.03514(3) 0.0676(10) Uani 1 1 d . . . . .
H42 H 0.4071 0.1996 0.0352 0.081 Uiso 1 1 calc R . . . .
C43 C 0.43408(11) 0.16722(11) 0.02997(3) 0.0643(9) Uani 1 1 d . . . . .
C44 C 0.47212(12) 0.16913(12) 0.02985(3) 0.0670(9) Uani 1 1 d . . . . .
C45 C 0.50747(12) 0.20177(12) 0.03464(3) 0.0678(9) Uani 1 1 d . . . . .
C46 C 0.50434(12) 0.23405(12) 0.03986(3) 0.0693(10) Uani 1 1 d . . . . .
C49 C 0.54703(12) 0.20156(13) 0.03509(3) 0.0766(11) Uani 1 1 d . . . . .
H49 H 0.5696 0.2227 0.0389 0.092 Uiso 1 1 calc R . . . .
C51 C 0.39478(11) 0.13030(11) 0.02488(3) 0.0664(9) Uani 1 1 d . . . . .
H51 H 0.4006 0.1072 0.0245 0.080 Uiso 1 1 calc R . . . .
C52 C 0.35692(11) 0.11513(12) 0.03239(3) 0.0726(10) Uani 1 1 d . . . . .
H52A H 0.3330 0.0924 0.0287 0.087 Uiso 1 1 calc R . . . .
H52B H 0.3509 0.1377 0.0334 0.087 Uiso 1 1 calc R . . . .
C53 C 0.36190(13) 0.10029(14) 0.04379(3) 0.0855(12) Uani 1 1 d . . . . .
H53 H 0.3886 0.1218 0.0469 0.103 Uiso 1 1 calc R . . . .
C54 C 0.32755(16) 0.09534(18) 0.05151(4) 0.1188(17) Uani 1 1 d . . . . .
H54A H 0.3303 0.1222 0.0529 0.178 Uiso 1 1 calc GR . . . .
H54B H 0.3296 0.0835 0.0584 0.178 Uiso 1 1 calc GR . . . .
H54C H 0.3009 0.0772 0.0481 0.178 Uiso 1 1 calc GR . . . .
C55 C 0.36311(16) 0.06061(18) 0.04306(4) 0.1197(17) Uani 1 1 d . . . . .
H55A H 0.3386 0.0399 0.0392 0.180 Uiso 1 1 calc GR . . . .
H55B H 0.3639 0.0509 0.0504 0.180 Uiso 1 1 calc GR . . . .
H55C H 0.3876 0.0655 0.0390 0.180 Uiso 1 1 calc GR . . . .
C61 C 0.38699(11) 0.13849(11) 0.01296(3) 0.0672(9) Uani 1 1 d . . . . .
C62 C 0.36300(11) 0.15710(12) 0.01036(3) 0.0715(10) Uani 1 1 d . . . . .
H62 H 0.3520 0.1650 0.0162 0.086 Uiso 1 1 calc R . . . .
C63 C 0.35469(12) 0.16448(12) -0.00033(3) 0.0693(10) Uani 1 1 d . . . . .
C64 C 0.37117(12) 0.15200(12) -0.00902(3) 0.0730(10) Uani 1 1 d . . . . .
C65 C 0.39562(12) 0.13416(11) -0.00717(3) 0.0699(10) Uani 1 1 d . . . . .
C66 C 0.40404(12) 0.12789(11) 0.00401(3) 0.0689(10) Uani 1 1 d . . . . .
C69 C 0.41184(13) 0.11984(12) -0.01627(3) 0.0793(11) Uani 1 1 d . . . . .
H69 H 0.4276 0.1072 -0.0147 0.095 Uiso 1 1 calc R . . . .
C71 C 0.33005(12) 0.18607(13) -0.00298(3) 0.0752(11) Uani 1 1 d . . . . .
H71 H 0.3201 0.1784 -0.0107 0.090 Uiso 1 1 calc R . . . .
C72 C 0.29091(12) 0.17328(13) 0.00424(3) 0.0807(11) Uani 1 1 d . . . . .
H72A H 0.2747 0.1430 0.0046 0.097 Uiso 1 1 calc R . . . .
H72B H 0.2997 0.1836 0.0118 0.097 Uiso 1 1 calc R . . . .
C73 C 0.26314(13) 0.18950(14) -0.00004(3) 0.0851(12) Uani 1 1 d . . . . .
H73 H 0.2804 0.2196 -0.0013 0.102 Uiso 1 1 calc R . . . .
C74 C 0.24241(15) 0.16870(17) -0.01097(4) 0.1149(16) Uani 1 1 d . . . . .
H74A H 0.2634 0.1765 -0.0166 0.172 Uiso 1 1 calc GR . . . .
H74B H 0.2231 0.1776 -0.0131 0.172 Uiso 1 1 calc GR . . . .
H74C H 0.2277 0.1389 -0.0101 0.172 Uiso 1 1 calc GR . . . .
C75 C 0.22968(15) 0.18222(18) 0.00850(4) 0.1162(17) Uani 1 1 d . . . . .
H75A H 0.2136 0.1530 0.0102 0.174 Uiso 1 1 calc GR . . . .
H75B H 0.2117 0.1916 0.0055 0.174 Uiso 1 1 calc GR . . . .
H75C H 0.2427 0.1976 0.0152 0.174 Uiso 1 1 calc GR . . . .
C81 C 0.42786(11) 0.07817(12) -0.07292(3) 0.0696(10) Uani 1 1 d . . . . .
C82 C 0.43907(11) 0.04907(12) -0.06981(3) 0.0705(10) Uani 1 1 d . . . . .
H82 H 0.4451 0.0356 -0.0755 0.085 Uiso 1 1 calc R . . . .
C83 C 0.44200(12) 0.03856(12) -0.05897(3) 0.0726(10) Uani 1 1 d . . . . .
C84 C 0.43442(12) 0.05998(12) -0.05049(3) 0.0704(10) Uani 1 1 d . . . . .
C85 C 0.42382(12) 0.09079(12) -0.05317(3) 0.0728(10) Uani 1 1 d . . . . .
C86 C 0.42082(12) 0.09986(12) -0.06430(3) 0.0711(10) Uani 1 1 d . . . . .
C89 C 0.41420(12) 0.11216(12) -0.04437(3) 0.0753(11) Uani 1 1 d . . . . .
H89 H 0.4053 0.1309 -0.0462 0.090 Uiso 1 1 calc R . . . .
C91 C 0.45481(13) 0.00649(12) -0.05605(3) 0.0750(11) Uani 1 1 d . . . . .
H91 H 0.4451 -0.0027 -0.0484 0.090 Uiso 1 1 calc R . . . .
C92 C 0.43255(13) -0.03309(12) -0.06356(3) 0.0810(11) Uani 1 1 d . . . . .
H92A H 0.4410 -0.0249 -0.0712 0.097 Uiso 1 1 calc R . . . .
H92B H 0.4419 -0.0524 -0.0614 0.097 Uiso 1 1 calc R . . . .
C93 C 0.38588(13) -0.05525(13) -0.06293(3) 0.0840(12) Uani 1 1 d . . . . .
H93 H 0.3766 -0.0363 -0.0658 0.101 Uiso 1 1 calc R . . . .
C94 C 0.37060(14) -0.06669(15) -0.05118(3) 0.1042(15) Uani 1 1 d . . . . .
H94A H 0.3807 -0.0840 -0.0481 0.156 Uiso 1 1 calc GR . . . .
H94B H 0.3406 -0.0817 -0.0511 0.156 Uiso 1 1 calc GR . . . .
H94C H 0.3807 -0.0417 -0.0468 0.156 Uiso 1 1 calc GR . . . .
C95 C 0.36663(16) -0.09408(18) -0.07020(4) 0.144(2) Uani 1 1 d . . . . .
H95A H 0.3733 -0.0861 -0.0779 0.217 Uiso 1 1 calc GR . . . .
H95B H 0.3368 -0.1089 -0.0693 0.217 Uiso 1 1 calc GR . . . .
H95C H 0.3776 -0.1118 -0.0681 0.217 Uiso 1 1 calc GR . . . .
C101 C 0.50120(13) 0.02558(12) -0.05588(3) 0.0738(10) Uani 1 1 d . . . . .
C102 C 0.52492(13) 0.02865(11) -0.06534(3) 0.0722(10) Uani 1 1 d . . . . .
H102 H 0.5108 0.0193 -0.0721 0.087 Uiso 1 1 calc R . . . .
C103 C 0.56708(13) 0.04430(12) -0.06545(3) 0.0734(10) Uani 1 1 d . . . . .
C104 C 0.58837(15) 0.05882(14) -0.05543(3) 0.0845(12) Uani 1 1 d . . . . .
C105 C 0.56636(14) 0.05675(14) -0.04555(3) 0.0851(12) Uani 1 1 d . . . . .
C106 C 0.52333(15) 0.04046(14) -0.04611(3) 0.0865(12) Uani 1 1 d . . . . .
C109 C 0.58720(18) 0.06788(15) -0.03490(4) 0.1010(14) Uani 1 1 d . . . . .
H109 H 0.5719 0.0643 -0.0284 0.121 Uiso 1 1 calc R . . . .
C111 C 0.59133(13) 0.04625(12) -0.07588(3) 0.0766(11) Uani 1 1 d . . . . .
H111 H 0.6174 0.0483 -0.0732 0.092 Uiso 1 1 calc R . . . .
C112 C 0.56960(13) 0.00611(12) -0.08274(3) 0.0781(11) Uani 1 1 d . . . . .
H11A H 0.5450 0.0044 -0.0862 0.094 Uiso 1 1 calc R . . . .
H11B H 0.5883 0.0082 -0.0887 0.094 Uiso 1 1 calc R . . . .
C113 C 0.55641(15) -0.03398(13) -0.07648(3) 0.0860(12) Uani 1 1 d . . . . .
H113 H 0.5349 -0.0379 -0.0711 0.103 Uiso 1 1 calc R . . . .
C114 C 0.59368(16) -0.03160(15) -0.07017(4) 0.1089(15) Uani 1 1 d . . . . .
H11C H 0.6172 -0.0218 -0.0751 0.163 Uiso 1 1 calc GR . . . .
H11D H 0.5863 -0.0588 -0.0674 0.163 Uiso 1 1 calc GR . . . .
H11E H 0.6008 -0.0126 -0.0640 0.163 Uiso 1 1 calc GR . . . .
C115 C 0.53760(14) -0.07093(13) -0.08460(4) 0.0932(13) Uani 1 1 d . . . . .
H11F H 0.5170 -0.0695 -0.0892 0.140 Uiso 1 1 calc GR . . . .
H11G H 0.5247 -0.0966 -0.0805 0.140 Uiso 1 1 calc GR . . . .
H11H H 0.5593 -0.0698 -0.0892 0.140 Uiso 1 1 calc GR . . . .
C121 C 0.60424(13) 0.08534(13) -0.08258(3) 0.0729(10) Uani 1 1 d . . . . .
C122 C 0.57792(13) 0.08797(12) -0.09035(3) 0.0728(10) Uani 1 1 d . . . . .
H122 H 0.5516 0.0646 -0.0913 0.087 Uiso 1 1 calc R . . . .
C123 C 0.58802(12) 0.12316(12) -0.09687(3) 0.0709(10) Uani 1 1 d . . . . .
C124 C 0.62803(13) 0.15745(13) -0.09522(3) 0.0791(11) Uani 1 1 d . . . . .
C125 C 0.65671(13) 0.15689(14) -0.08758(3) 0.0806(11) Uani 1 1 d . . . . .
C126 C 0.64319(14) 0.12005(14) -0.08124(3) 0.0798(11) Uani 1 1 d . . . . .
C129 C 0.69858(14) 0.19085(14) -0.08651(4) 0.0903(13) Uani 1 1 d . . . . .
H129 H 0.7169 0.1888 -0.0816 0.108 Uiso 1 1 calc R . . . .
C131 C 0.55837(12) 0.12466(11) -0.10540(3) 0.0705(10) Uani 1 1 d . . . . .
H131 H 0.5757 0.1468 -0.1107 0.085 Uiso 1 1 calc R . . . .
C132 C 0.53480(12) 0.08392(12) -0.11219(3) 0.0753(10) Uani 1 1 d . . . . .
H13A H 0.5550 0.0773 -0.1153 0.090 Uiso 1 1 calc R . . . .
H13B H 0.5169 0.0614 -0.1072 0.090 Uiso 1 1 calc R . . . .
C133 C 0.50865(13) 0.08559(13) -0.12144(3) 0.0819(11) Uani 1 1 d . . . . .
H133 H 0.4870 0.0900 -0.1180 0.098 Uiso 1 1 calc R . . . .
C134 C 0.48637(16) 0.04405(14) -0.12760(4) 0.1111(16) Uani 1 1 d . . . . .
H13C H 0.5062 0.0406 -0.1320 0.167 Uiso 1 1 calc GR . . . .
H13D H 0.4654 0.0436 -0.1324 0.167 Uiso 1 1 calc GR . . . .
H13E H 0.4734 0.0217 -0.1223 0.167 Uiso 1 1 calc GR . . . .
C135 C 0.53298(17) 0.12138(16) -0.12933(4) 0.1187(17) Uani 1 1 d . . . . .
H13F H 0.5403 0.1472 -0.1256 0.178 Uiso 1 1 calc GR . . . .
H13G H 0.5162 0.1183 -0.1358 0.178 Uiso 1 1 calc GR . . . .
H13H H 0.5580 0.1215 -0.1316 0.178 Uiso 1 1 calc GR . . . .
C141 C 0.52923(12) 0.13736(11) -0.10008(3) 0.0663(9) Uani 1 1 d . . . . .
C142 C 0.49183(11) 0.10868(11) -0.09525(3) 0.0674(9) Uani 1 1 d . . . . .
H142 H 0.4849 0.0808 -0.0953 0.081 Uiso 1 1 calc R . . . .
C143 C 0.46364(11) 0.11850(12) -0.09034(3) 0.0655(9) Uani 1 1 d . . . . .
C144 C 0.47441(12) 0.16023(12) -0.09033(3) 0.0686(10) Uani 1 1 d . . . . .
C145 C 0.51218(13) 0.19149(12) -0.09498(3) 0.0746(10) Uani 1 1 d . . . . .
C146 C 0.53946(12) 0.17929(12) -0.09980(3) 0.0715(10) Uani 1 1 d . . . . .
C149 C 0.52359(13) 0.23480(12) -0.09545(4) 0.0809(11) Uani 1 1 d . . . . .
H149 H 0.5482 0.2542 -0.0989 0.097 Uiso 1 1 calc R . . . .
C151 C 0.42208(11) 0.08562(11) -0.08505(3) 0.0702(10) Uani 1 1 d . . . . .
H151 H 0.4032 0.0971 -0.0852 0.084 Uiso 1 1 calc R . . . .
C152 C 0.40101(13) 0.04457(12) -0.09183(3) 0.0793(11) Uani 1 1 d . . . . .
H15D H 0.4200 0.0337 -0.0921 0.095 Uiso 1 1 calc R . . . .
H15E H 0.3763 0.0244 -0.0878 0.095 Uiso 1 1 calc R . . . .
C153 C 0.38849(13) 0.04775(13) -0.10351(3) 0.0864(12) Uani 1 1 d . . . . .
H153 H 0.4132 0.0691 -0.1075 0.104 Uiso 1 1 calc R . . . .
C154 C 0.35576(19) 0.0597(3) -0.10394(5) 0.177(3) Uani 1 1 d . . . . .
H15F H 0.3441 0.0572 -0.0966 0.265 Uiso 1 1 calc GR . . . .
H15G H 0.3341 0.0416 -0.1090 0.265 Uiso 1 1 calc GR . . . .
H15H H 0.3678 0.0881 -0.1065 0.265 Uiso 1 1 calc GR . . . .
C155 C 0.3728(2) 0.00539(15) -0.10950(4) 0.162(3) Uani 1 1 d . . . . .
H15I H 0.3947 -0.0014 -0.1097 0.242 Uiso 1 1 calc GR . . . .
H15J H 0.3647 0.0073 -0.1170 0.242 Uiso 1 1 calc GR . . . .
H15K H 0.3491 -0.0160 -0.1056 0.242 Uiso 1 1 calc GR . . . .
N10 N 0.44520(13) 0.35866(13) -0.02356(3) 0.0961(11) Uani 1 1 d . . . . .
N30 N 0.58581(10) 0.40964(10) 0.03245(3) 0.0761(8) Uani 1 1 d . . . . .
N50 N 0.55096(10) 0.17302(10) 0.03035(3) 0.0760(9) Uani 1 1 d . . . . .
N70 N 0.40439(10) 0.12469(10) -0.02642(3) 0.0788(9) Uani 1 1 d . . . . .
N90 N 0.41814(10) 0.10471(10) -0.03406(3) 0.0796(9) Uani 1 1 d . . . . .
N110 N 0.62694(13) 0.08283(13) -0.03437(3) 0.1005(12) Uani 1 1 d . . . . .
N130 N 0.71100(11) 0.22408(11) -0.09229(3) 0.0898(10) Uani 1 1 d . . . . .
N150 N 0.49952(11) 0.24632(10) -0.09101(3) 0.0886(10) Uani 1 1 d . . . . .
O7 O 0.37022(10) 0.23471(9) -0.02284(2) 0.0915(8) Uani 1 1 d . . . . .
H7 H 0.3711 0.2131 -0.0221 0.137 Uiso 1 1 calc GR . . . .
O8 O 0.43615(9) 0.36267(9) -0.00256(2) 0.0886(8) Uani 1 1 d . . . . .
H8 H 0.4473 0.3708 -0.0087 0.133 Uiso 1 1 calc GR . . . .
O27 O 0.48641(9) 0.39601(9) 0.01553(2) 0.0925(8) Uani 1 1 d . . . . .
H27 H 0.4706 0.3868 0.0102 0.139 Uiso 1 1 calc GR . . . .
O28 O 0.54023(7) 0.33938(8) 0.04214(2) 0.0757(7) Uani 1 1 d . . . . .
H28 H 0.5617 0.3611 0.0406 0.114 Uiso 1 1 calc GR . . . .
O47 O 0.54015(8) 0.26554(8) 0.04453(2) 0.0770(7) Uani 1 1 d . . . . .
H47 H 0.5417 0.2881 0.0433 0.115 Uiso 1 1 calc GR . . . .
O48 O 0.47405(8) 0.13669(8) 0.02464(2) 0.0763(7) Uani 1 1 d . . . . .
H48 H 0.4975 0.1399 0.0254 0.114 Uiso 1 1 calc GR . . . .
O67 O 0.42832(9) 0.10992(9) 0.00529(2) 0.0783(7) Uani 1 1 d . . . . .
H67 H 0.4366 0.1129 0.0117 0.117 Uiso 1 1 calc GR . . . .
O68 O 0.36306(9) 0.15892(9) -0.01977(2) 0.0849(8) Uani 1 1 d . . . . .
H68 H 0.3782 0.1553 -0.0241 0.127 Uiso 1 1 calc GR . . . .
O87 O 0.40948(9) 0.12907(9) -0.06622(2) 0.0811(7) Uani 1 1 d . . . . .
H87 H 0.4141 0.1365 -0.0728 0.122 Uiso 1 1 calc GR . . . .
O88 O 0.43687(9) 0.05025(8) -0.03985(2) 0.0814(7) Uani 1 1 d . . . . .
H88 H 0.4417 0.0701 -0.0358 0.122 Uiso 1 1 calc GR . . . .
O107 O 0.50406(10) 0.03958(12) -0.03615(2) 0.1043(10) Uani 1 1 d . . . . .
H107 H 0.4816 0.0381 -0.0374 0.156 Uiso 1 1 calc GR . . . .
O108 O 0.63043(9) 0.07482(11) -0.05534(2) 0.0955(9) Uani 1 1 d . . . . .
H108 H 0.6384 0.0756 -0.0489 0.143 Uiso 1 1 calc GR . . . .
O127 O 0.67215(9) 0.12156(10) -0.07379(2) 0.0988(9) Uani 1 1 d . . . . .
H127 H 0.6603 0.1094 -0.0680 0.148 Uiso 1 1 calc GR . . . .
O128 O 0.63841(8) 0.19174(8) -0.10172(2) 0.0834(7) Uani 1 1 d . . . . .
H128 H 0.6627 0.2097 -0.1005 0.125 Uiso 1 1 calc GR . . . .
O147 O 0.57544(8) 0.21071(8) -0.10443(2) 0.0842(8) Uani 1 1 d . . . . .
H147 H 0.5947 0.2061 -0.1034 0.126 Uiso 1 1 calc R . . . .
O148 O 0.44731(8) 0.17088(8) -0.08564(2) 0.0809(7) Uani 1 1 d . . . . .
H148 H 0.4534 0.1945 -0.0877 0.121 Uiso 1 1 calc GR . . . .
C241 C 0.5032(4) 0.0777(3) 0.04615(7) 0.313(7) Uani 1 1 d D U . . .
H24A H 0.5262 0.0726 0.0465 0.470 Uiso 1 1 calc R . . . .
H24B H 0.4780 0.0531 0.0483 0.470 Uiso 1 1 calc R . . . .
H24C H 0.5004 0.0851 0.0387 0.470 Uiso 1 1 calc R . . . .
C242 C 0.51167(19) 0.11461(16) 0.05419(4) 0.181(4) Uani 1 1 d . U . . .
C247 C 0.48057(14) 0.12530(16) 0.05443(4) 0.147(2) Uani 1 1 d DG U . . .
H247 H 0.4562 0.1099 0.0503 0.177 Uiso 1 1 calc R . . . .
C246 C 0.48587(18) 0.15900(18) 0.06082(4) 0.161(3) Uani 1 1 d G U . . .
H246 H 0.4651 0.1662 0.0610 0.194 Uiso 1 1 calc R . . . .
C245 C 0.5223(2) 0.18201(15) 0.06696(4) 0.172(3) Uani 1 1 d G U . . .
H245 H 0.5258 0.2046 0.0712 0.207 Uiso 1 1 calc R . . . .
C244 C 0.55338(17) 0.1713(2) 0.06672(5) 0.238(5) Uani 1 1 d G . . . .
H244 H 0.5777 0.1867 0.0708 0.286 Uiso 1 1 calc R . . . .
C243 C 0.54808(16) 0.1376(2) 0.06034(5) 0.211(5) Uani 1 1 d DG . . . .
H243 H 0.5689 0.1305 0.0602 0.253 Uiso 1 1 calc R . . . .
C211 C 0.3157(3) 0.1308(3) -0.04798(11) 0.289(7) Uani 1 1 d D . . . .
H21A H 0.3146 0.1253 -0.0558 0.434 Uiso 1 1 calc R . . . .
H21B H 0.3181 0.1576 -0.0468 0.434 Uiso 1 1 calc R . . . .
H21C H 0.3396 0.1307 -0.0448 0.434 Uiso 1 1 calc R . . . .
C212 C 0.2714(2) 0.09306(19) -0.04176(6) 0.254(7) Uani 1 1 d D . . . .
C213 C 0.2647(2) 0.09326(19) -0.03036(6) 0.187(4) Uani 1 1 d G . . . .
H213 H 0.2856 0.1132 -0.0258 0.224 Uiso 1 1 calc R . . . .
C214 C 0.2269(3) 0.0636(2) -0.02573(4) 0.200(4) Uani 1 1 d G . . . .
H214 H 0.2224 0.0637 -0.0181 0.240 Uiso 1 1 calc R . . . .
C215 C 0.1957(2) 0.03373(19) -0.03250(7) 0.240(5) Uani 1 1 d G . . . .
H215 H 0.1704 0.0139 -0.0294 0.289 Uiso 1 1 calc R . . . .
C216 C 0.2024(2) 0.03353(19) -0.04390(6) 0.206(4) Uani 1 1 d G . . . .
H216 H 0.1816 0.0135 -0.0484 0.248 Uiso 1 1 calc R . . . .
C217 C 0.2402(3) 0.0632(2) -0.04853(4) 0.202(4) Uani 1 1 d G . . . .
H217 H 0.2447 0.0631 -0.0562 0.242 Uiso 1 1 calc R . . . .
C201 C 0.3530(2) 0.2876(3) -0.05059(6) 0.188(3) Uani 1 1 d . . . . .
H20A H 0.3569 0.3122 -0.0544 0.283 Uiso 1 1 calc R . . . .
H20B H 0.3611 0.2942 -0.0429 0.283 Uiso 1 1 calc R . . . .
H20C H 0.3700 0.2780 -0.0541 0.283 Uiso 1 1 calc R . . . .
C202 C 0.3090(3) 0.2549(3) -0.05121(6) 0.146(2) Uani 1 1 d . . . . .
C203 C 0.2959(3) 0.2169(3) -0.04641(6) 0.164(3) Uani 1 1 d . . . . .
H203 H 0.3149 0.2118 -0.0426 0.197 Uiso 1 1 calc R . . . .
C204 C 0.2518(3) 0.1838(3) -0.04717(7) 0.172(3) Uani 1 1 d . . . . .
H204 H 0.2426 0.1580 -0.0438 0.207 Uiso 1 1 calc R . . . .
C205 C 0.2247(2) 0.1918(2) -0.05298(6) 0.141(2) Uani 1 1 d . . . . .
H205 H 0.1969 0.1711 -0.0537 0.170 Uiso 1 1 calc R . . . .
C206 C 0.2385(2) 0.2300(2) -0.05772(5) 0.134(2) Uani 1 1 d . . . . .
H206 H 0.2195 0.2351 -0.0615 0.161 Uiso 1 1 calc R . . . .
C207 C 0.2789(3) 0.2607(2) -0.05711(5) 0.145(2) Uani 1 1 d . . . . .
H207 H 0.2872 0.2861 -0.0606 0.174 Uiso 1 1 calc R . . . .
C231 C 0.2983(2) -0.0143(2) 0.01844(7) 0.186(3) Uani 1 1 d . . . . .
H23A H 0.2916 -0.0279 0.0256 0.279 Uiso 1 1 calc R . . . .
H23B H 0.2884 -0.0349 0.0126 0.279 Uiso 1 1 calc R . . . .
H23C H 0.3280 0.0034 0.0178 0.279 Uiso 1 1 calc R . . . .
C232 C 0.2776(2) 0.0117(3) 0.01736(7) 0.147(2) Uani 1 1 d . . . . .
C233 C 0.2815(2) 0.0352(2) 0.00791(6) 0.129(2) Uani 1 1 d . . . . .
H233 H 0.2969 0.0347 0.0018 0.155 Uiso 1 1 calc R . . . .
C234 C 0.2636(2) 0.0582(2) 0.00753(6) 0.151(2) Uani 1 1 d . . . . .
H234 H 0.2670 0.0740 0.0012 0.181 Uiso 1 1 calc R . . . .
C235 C 0.2392(2) 0.0599(2) 0.01644(7) 0.157(2) Uani 1 1 d . . . . .
H235 H 0.2261 0.0757 0.0158 0.188 Uiso 1 1 calc R . . . .
C236 C 0.2355(2) 0.0381(2) 0.02579(7) 0.138(2) Uani 1 1 d . . . . .
H236 H 0.2207 0.0396 0.0319 0.165 Uiso 1 1 calc R . . . .
C237 C 0.25397(19) 0.0131(2) 0.02624(6) 0.136(2) Uani 1 1 d . . . . .
H237 H 0.2505 -0.0028 0.0326 0.163 Uiso 1 1 calc R . . . .
C221 C 0.3333 0.2717(3) -0.0833 0.200(5) Uani 1 2 d S T P . .
H22A H 0.3569 0.2921 -0.0875 0.300 Uiso 0.5 1 calc R . . A -1
H22B H 0.3080 0.2677 -0.0867 0.300 Uiso 0.5 1 calc R . . A -1
H22C H 0.3351 0.2812 -0.0758 0.300 Uiso 0.5 1 calc R . . A -1
C222 C 0.3333 0.2293(3) -0.0833 0.151(3) Uani 1 2 d S TU P . .
C223 C 0.3645(2) 0.2255(3) -0.08883(8) 0.187(3) Uani 1 1 d . U . . .
H223 H 0.3871 0.2485 -0.0921 0.224 Uiso 1 1 calc R . . . .
C224 C 0.3607(4) 0.1875(4) -0.08925(9) 0.224(4) Uani 1 1 d . U . . .
H224 H 0.3787 0.1847 -0.0941 0.269 Uiso 1 1 calc R . . . .
C225 C 0.3333 0.1519(4) -0.0833 0.233(8) Uani 1 2 d S TU P . .
H225 H 0.3333 0.1267 -0.0833 0.279 Uiso 1 2 calc RS T P . .
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'
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
C2 C1 C6 115.1(4) . .
C2 C1 C71 123.7(4) . .
C6 C1 C71 121.3(3) . .
C1 C2 H2 117.0 . .
C3 C2 C1 126.0(4) . .
C3 C2 H2 117.0 . .
C2 C3 C4 117.0(4) . .
C2 C3 C11 123.3(4) . .
C4 C3 C11 119.7(4) . .
C3 C4 C5 121.1(4) . .
O8 C4 C3 118.2(3) . .
O8 C4 C5 120.7(4) . .
C4 C5 C9 120.9(4) . .
C6 C5 C4 119.6(4) . .
C6 C5 C9 119.4(4) . .
C5 C6 C1 121.2(4) . .
O7 C6 C1 121.0(4) . .
O7 C6 C5 117.7(4) . .
C5 C9 H9 119.4 . .
N10 C9 C5 121.3(4) . .
N10 C9 H9 119.4 . .
C3 C11 H11 106.1 . .
C12 C11 C3 112.6(3) . .
C12 C11 H11 106.1 . .
C21 C11 C3 110.9(3) . .
C21 C11 H11 106.1 . .
C21 C11 C12 114.4(3) . .
C11 C12 H12A 108.3 . .
C11 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C13 C12 C11 116.1(4) . .
C13 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C12 C13 H13 106.8 . .
C12 C13 C14 112.1(4) . .
C14 C13 H13 106.8 . .
C15 C13 C12 112.5(4) . .
C15 C13 H13 106.8 . .
C15 C13 C14 111.3(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 C11 121.6(4) . .
C26 C21 C11 121.4(4) . .
C26 C21 C22 117.0(4) . .
C21 C22 H22 117.9 . .
C23 C22 C21 124.3(4) . .
C23 C22 H22 117.9 . .
C22 C23 C24 116.6(4) . .
C22 C23 C31 122.6(3) . .
C24 C23 C31 120.8(3) . .
C25 C24 C23 122.4(4) . .
C25 C24 O28 120.6(3) . .
O28 C24 C23 116.9(3) . .
C24 C25 C26 118.1(4) . .
C24 C25 C29 122.3(4) . .
C26 C25 C29 119.6(4) . .
C21 C26 C25 121.5(4) . .
O27 C26 C21 122.6(4) . .
O27 C26 C25 115.9(4) . .
C25 C29 H29 119.2 . .
N30 C29 C25 121.6(4) . .
N30 C29 H29 119.2 . .
C23 C31 H31 106.6 . .
C23 C31 C32 112.7(3) . .
C23 C31 C41 110.8(3) . .
C32 C31 H31 106.6 . .
C32 C31 C41 113.1(3) . .
C41 C31 H31 106.6 . .
C31 C32 H32A 107.9 . .
C31 C32 H32B 107.9 . .
H32A C32 H32B 107.2 . .
C33 C32 C31 117.7(3) . .
C33 C32 H32A 107.9 . .
C33 C32 H32B 107.9 . .
C32 C33 H33 108.1 . .
C32 C33 C34 112.3(3) . .
C32 C33 C35 109.4(3) . .
C34 C33 H33 108.1 . .
C35 C33 H33 108.1 . .
C35 C33 C34 110.8(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C42 C41 C31 121.9(3) . .
C42 C41 C46 117.1(3) . .
C46 C41 C31 120.9(3) . .
C41 C42 H42 117.9 . .
C41 C42 C43 124.1(4) . .
C43 C42 H42 117.9 . .
C42 C43 C51 121.2(3) . .
C44 C43 C42 116.7(3) . .
C44 C43 C51 122.0(3) . .
C43 C44 C45 122.5(3) . .
C43 C44 O48 117.1(3) . .
C45 C44 O48 120.4(3) . .
C44 C45 C46 118.9(3) . .
C44 C45 C49 121.3(4) . .
C46 C45 C49 119.6(4) . .
C41 C46 C45 120.6(4) . .
O47 C46 C41 122.6(3) . .
O47 C46 C45 116.7(3) . .
C45 C49 H49 119.5 . .
N50 C49 C45 121.1(4) . .
N50 C49 H49 119.5 . .
C43 C51 H51 105.8 . .
C52 C51 C43 112.3(3) . .
C52 C51 H51 105.8 . .
C52 C51 C61 113.6(3) . .
C61 C51 C43 112.7(3) . .
C61 C51 H51 105.8 . .
C51 C52 H52A 108.7 . .
C51 C52 H52B 108.7 . .
C51 C52 C53 114.3(3) . .
H52A C52 H52B 107.6 . .
C53 C52 H52A 108.7 . .
C53 C52 H52B 108.7 . .
C52 C53 H53 107.9 . .
C54 C53 C52 110.5(4) . .
C54 C53 H53 107.9 . .
C55 C53 C52 111.8(4) . .
C55 C53 H53 107.9 . .
C55 C53 C54 110.8(4) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C62 C61 C51 122.4(3) . .
C66 C61 C51 120.7(3) . .
C66 C61 C62 116.9(3) . .
C61 C62 H62 117.9 . .
C63 C62 C61 124.2(3) . .
C63 C62 H62 117.9 . .
C62 C63 C64 116.9(4) . .
C62 C63 C71 123.5(3) . .
C64 C63 C71 119.6(3) . .
C65 C64 C63 122.5(4) . .
O68 C64 C63 117.8(4) . .
O68 C64 C65 119.8(3) . .
C64 C65 C66 118.7(3) . .
C64 C65 C69 122.5(4) . .
C66 C65 C69 118.8(4) . .
C61 C66 C65 120.9(4) . .
O67 C66 C61 123.3(3) . .
O67 C66 C65 115.9(3) . .
C65 C69 H69 119.9 . .
N70 C69 C65 120.2(4) . .
N70 C69 H69 119.9 . .
C1 C71 H71 106.3 . .
C1 C71 C72 111.2(3) . .
C63 C71 C1 109.9(3) . .
C63 C71 H71 106.3 . .
C63 C71 C72 116.1(3) . .
C72 C71 H71 106.3 . .
C71 C72 H72A 108.8 . .
C71 C72 H72B 108.8 . .
H72A C72 H72B 107.7 . .
C73 C72 C71 113.9(3) . .
C73 C72 H72A 108.8 . .
C73 C72 H72B 108.8 . .
C72 C73 H73 108.5 . .
C72 C73 C74 111.2(4) . .
C72 C73 C75 110.7(4) . .
C74 C73 H73 108.5 . .
C74 C73 C75 109.4(4) . .
C75 C73 H73 108.5 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C82 C81 C86 117.1(4) . .
C82 C81 C151 121.7(3) . .
C86 C81 C151 121.2(4) . .
C81 C82 H82 117.6 . .
C83 C82 C81 124.8(4) . .
C83 C82 H82 117.6 . .
C82 C83 C84 117.4(4) . .
C82 C83 C91 122.4(3) . .
C84 C83 C91 120.1(3) . .
C83 C84 C85 120.3(4) . .
O88 C84 C83 118.7(4) . .
O88 C84 C85 121.0(3) . .
C84 C85 C89 120.7(4) . .
C86 C85 C84 119.9(3) . .
C86 C85 C89 119.3(4) . .
C85 C86 C81 120.4(4) . .
O87 C86 C81 123.0(3) . .
O87 C86 C85 116.5(3) . .
C85 C89 H89 120.3 . .
N90 C89 C85 119.4(4) . .
N90 C89 H89 120.3 . .
C83 C91 H91 106.5 . .
C83 C91 C92 112.0(3) . .
C92 C91 H91 106.5 . .
C101 C91 C83 111.5(3) . .
C101 C91 H91 106.5 . .
C101 C91 C92 113.2(3) . .
C91 C92 H92A 108.7 . .
C91 C92 H92B 108.7 . .
H92A C92 H92B 107.6 . .
C93 C92 C91 114.1(3) . .
C93 C92 H92A 108.7 . .
C93 C92 H92B 108.7 . .
C92 C93 H93 108.1 . .
C92 C93 C94 111.8(4) . .
C92 C93 C95 110.9(4) . .
C94 C93 H93 108.1 . .
C94 C93 C95 109.9(4) . .
C95 C93 H93 108.1 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94B 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C102 C101 C91 123.4(4) . .
C106 C101 C91 120.8(3) . .
C106 C101 C102 115.7(4) . .
C101 C102 H102 117.4 . .
C103 C102 C101 125.2(4) . .
C103 C102 H102 117.4 . .
C102 C103 C104 117.5(4) . .
C102 C103 C111 123.3(4) . .
C104 C103 C111 119.2(4) . .
C103 C104 C105 120.2(4) . .
O108 C104 C103 118.6(4) . .
O108 C104 C105 121.2(4) . .
C104 C105 C109 121.0(4) . .
C106 C105 C104 118.9(4) . .
C106 C105 C109 119.9(4) . .
C101 C106 C105 122.4(4) . .
C101 C106 O107 122.0(4) . .
O107 C106 C105 115.6(4) . .
C105 C109 H109 120.1 . .
N110 C109 C105 119.9(4) . .
N110 C109 H109 120.1 . .
C103 C111 H111 105.7 . .
C103 C111 C112 112.7(3) . .
C112 C111 H111 105.7 . .
C121 C111 C103 112.4(3) . .
C121 C111 H111 105.7 . .
C121 C111 C112 113.8(3) . .
C111 C112 H11A 108.3 . .
C111 C112 H11B 108.3 . .
H11A C112 H11B 107.4 . .
C113 C112 C111 116.1(3) . .
C113 C112 H11A 108.3 . .
C113 C112 H11B 108.3 . .
C112 C113 H113 108.5 . .
C112 C113 C114 110.4(4) . .
C112 C113 C115 109.8(3) . .
C114 C113 H113 108.5 . .
C115 C113 H113 108.5 . .
C115 C113 C114 111.0(4) . .
C113 C114 H11C 109.5 . .
C113 C114 H11D 109.5 . .
C113 C114 H11E 109.5 . .
H11C C114 H11D 109.5 . .
H11C C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
C113 C115 H11F 109.5 . .
C113 C115 H11G 109.5 . .
C113 C115 H11H 109.5 . .
H11F C115 H11G 109.5 . .
H11F C115 H11H 109.5 . .
H11G C115 H11H 109.5 . .
C122 C121 C111 122.0(4) . .
C126 C121 C111 120.8(4) . .
C126 C121 C122 117.2(4) . .
C121 C122 H122 117.6 . .
C121 C122 C123 124.8(4) . .
C123 C122 H122 117.6 . .
C122 C123 C124 115.6(4) . .
C122 C123 C131 123.2(4) . .
C124 C123 C131 121.1(4) . .
C123 C124 C125 122.7(4) . .
O128 C124 C123 116.0(4) . .
O128 C124 C125 121.3(4) . .
C124 C125 C126 117.2(4) . .
C124 C125 C129 122.5(4) . .
C126 C125 C129 120.2(4) . .
C121 C126 C125 122.3(4) . .
O127 C126 C121 123.0(4) . .
O127 C126 C125 114.7(4) . .
C125 C129 H129 119.8 . .
N130 C129 C125 120.4(4) . .
N130 C129 H129 119.8 . .
C123 C131 H131 106.6 . .
C123 C131 C132 112.7(3) . .
C132 C131 H131 106.6 . .
C141 C131 C123 111.4(3) . .
C141 C131 H131 106.6 . .
C141 C131 C132 112.5(3) . .
C131 C132 H13A 108.7 . .
C131 C132 H13B 108.7 . .
H13A C132 H13B 107.6 . .
C133 C132 C131 114.4(3) . .
C133 C132 H13A 108.7 . .
C133 C132 H13B 108.7 . .
C132 C133 H133 107.1 . .
C132 C133 C134 110.7(4) . .
C132 C133 C135 112.9(4) . .
C134 C133 H133 107.1 . .
C135 C133 H133 107.1 . .
C135 C133 C134 111.5(4) . .
C133 C134 H13C 109.5 . .
C133 C134 H13D 109.5 . .
C133 C134 H13E 109.5 . .
H13C C134 H13D 109.5 . .
H13C C134 H13E 109.5 . .
H13D C134 H13E 109.5 . .
C133 C135 H13F 109.5 . .
C133 C135 H13G 109.5 . .
C133 C135 H13H 109.5 . .
H13F C135 H13G 109.5 . .
H13F C135 H13H 109.5 . .
H13G C135 H13H 109.5 . .
C142 C141 C131 122.2(3) . .
C142 C141 C146 116.9(3) . .
C146 C141 C131 120.9(3) . .
C141 C142 H142 117.7 . .
C141 C142 C143 124.7(4) . .
C143 C142 H142 117.7 . .
C142 C143 C151 123.3(3) . .
C144 C143 C142 117.0(3) . .
C144 C143 C151 119.7(3) . .
C143 C144 C145 121.8(3) . .
O148 C144 C143 118.5(3) . .
O148 C144 C145 119.7(3) . .
C144 C145 C146 118.2(4) . .
C144 C145 C149 123.2(4) . .
C146 C145 C149 118.6(4) . .
C141 C146 C145 121.4(3) . .
O147 C146 C141 122.6(3) . .
O147 C146 C145 116.0(3) . .
C145 C149 H149 120.4 . .
N150 C149 C145 119.2(4) . .
N150 C149 H149 120.4 . .
C81 C151 C143 111.3(3) . .
C81 C151 H151 107.1 . .
C81 C151 C152 112.0(3) . .
C143 C151 H151 107.1 . .
C143 C151 C152 111.8(3) . .
C152 C151 H151 107.1 . .
C151 C152 H15D 108.3 . .
C151 C152 H15E 108.3 . .
H15D C152 H15E 107.4 . .
C153 C152 C151 116.0(3) . .
C153 C152 H15D 108.3 . .
C153 C152 H15E 108.3 . .
C152 C153 H153 108.4 . .
C152 C153 C155 109.2(4) . .
C154 C153 C152 112.7(4) . .
C154 C153 H153 108.4 . .
C154 C153 C155 109.6(5) . .
C155 C153 H153 108.4 . .
C153 C154 H15F 109.5 . .
C153 C154 H15G 109.5 . .
C153 C154 H15H 109.5 . .
H15F C154 H15G 109.5 . .
H15F C154 H15H 109.5 . .
H15G C154 H15H 109.5 . .
C153 C155 H15I 109.5 . .
C153 C155 H15J 109.5 . .
C153 C155 H15K 109.5 . .
H15I C155 H15J 109.5 . .
H15I C155 H15K 109.5 . .
H15J C155 H15K 109.5 . .
C9 N10 N110 111.8(4) . 3_665
C29 N30 N50 113.2(3) . 3_665
C49 N50 N30 113.0(3) . 2_655
C69 N70 N90 112.5(3) . .
C89 N90 N70 113.6(3) . .
C109 N110 N10 112.9(4) . 2_655
C129 N130 N150 113.8(4) . 2_655
C149 N150 N130 114.3(3) . 3_665
C6 O7 H7 109.5 . .
C4 O8 H8 109.5 . .
C26 O27 H27 109.5 . .
C24 O28 H28 109.5 . .
C46 O47 H47 109.5 . .
C44 O48 H48 109.5 . .
C66 O67 H67 109.5 . .
C64 O68 H68 109.5 . .
C86 O87 H87 109.5 . .
C84 O88 H88 109.5 . .
C106 O107 H107 109.5 . .
C104 O108 H108 109.5 . .
C126 O127 H127 109.5 . .
C124 O128 H128 109.5 . .
C146 O147 H147 109.5 . .
C144 O148 H148 109.5 . .
H24A C241 H24B 109.5 . .
H24A C241 H24C 109.5 . .
H24B C241 H24C 109.5 . .
C242 C241 H24A 109.5 . .
C242 C241 H24B 109.5 . .
C242 C241 H24C 109.5 . .
C247 C242 C241 115.2(4) . .
C247 C242 C243 120.0 . .
C243 C242 C241 124.7(4) . .
C242 C247 H247 120.0 . .
C242 C247 C246 120.0 . .
C246 C247 H247 120.0 . .
C247 C246 H246 120.0 . .
C245 C246 C247 120.0 . .
C245 C246 H246 120.0 . .
C246 C245 H245 120.0 . .
C244 C245 C246 120.0 . .
C244 C245 H245 120.0 . .
C245 C244 H244 120.0 . .
C245 C244 C243 120.0 . .
C243 C244 H244 120.0 . .
C242 C243 H243 120.0 . .
C244 C243 C242 120.0 . .
C244 C243 H243 120.0 . .
H21A C211 H21B 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C212 C211 H21A 109.5 . .
C212 C211 H21B 109.5 . .
C212 C211 H21C 109.5 . .
C213 C212 C211 121.8(7) . .
C213 C212 C217 120.0 . .
C217 C212 C211 118.1(7) . .
C212 C213 H213 120.0 . .
C212 C213 C214 120.0 . .
C214 C213 H213 120.0 . .
C213 C214 H214 120.0 . .
C213 C214 C215 120.0 . .
C215 C214 H214 120.0 . .
C214 C215 H215 120.0 . .
C216 C215 C214 120.0 . .
C216 C215 H215 120.0 . .
C215 C216 H216 120.0 . .
C215 C216 C217 120.0 . .
C217 C216 H216 120.0 . .
C212 C217 H217 120.0 . .
C216 C217 C212 120.0 . .
C216 C217 H217 120.0 . .
H20A C201 H20B 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C202 C201 H20A 109.5 . .
C202 C201 H20B 109.5 . .
C202 C201 H20C 109.5 . .
C203 C202 C201 120.3(8) . .
C203 C202 C207 117.6(8) . .
C207 C202 C201 122.1(9) . .
C202 C203 H203 119.8 . .
C202 C203 C204 120.4(8) . .
C204 C203 H203 119.8 . .
C203 C204 H204 120.8 . .
C205 C204 C203 118.5(8) . .
C205 C204 H204 120.8 . .
C204 C205 H205 119.9 . .
C206 C205 C204 120.2(7) . .
C206 C205 H205 119.9 . .
C205 C206 H206 119.1 . .
C207 C206 C205 121.9(7) . .
C207 C206 H206 119.1 . .
C202 C207 H207 119.3 . .
C206 C207 C202 121.4(7) . .
C206 C207 H207 119.3 . .
H23A C231 H23B 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C232 C231 H23A 109.5 . .
C232 C231 H23B 109.5 . .
C232 C231 H23C 109.5 . .
C233 C232 C231 122.9(7) . .
C233 C232 C237 118.0(8) . .
C237 C232 C231 119.1(9) . .
C232 C233 H233 119.9 . .
C234 C233 C232 120.2(7) . .
C234 C233 H233 119.9 . .
C233 C234 H234 118.7 . .
C233 C234 C235 122.7(8) . .
C235 C234 H234 118.7 . .
C234 C235 H235 120.8 . .
C236 C235 C234 118.4(8) . .
C236 C235 H235 120.8 . .
C235 C236 H236 120.3 . .
C235 C236 C237 119.4(7) . .
C237 C236 H236 120.3 . .
C232 C237 C236 121.2(7) . .
C232 C237 H237 119.4 . .
C236 C237 H237 119.4 . .
H22A C221 H22B 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C222 C221 H22A 109.5 . .
C222 C221 H22B 109.5 . .
C222 C221 H22C 109.5 . .
C223 C222 C221 120.9(6) 11_554 .
C223 C222 C221 120.9(6) . .
C223 C222 C223 118.2(12) 11_554 .
C222 C223 H223 121.2 . .
C224 C223 C222 117.7(10) . .
C224 C223 H223 121.2 . .
C223 C224 H224 115.9 . .
C223 C224 C225 128.2(12) . .
C225 C224 H224 115.9 . .
C224 C225 C224 108.6(14) 11_554 .
C224 C225 H225 125.7 11_554 .
C224 C225 H225 125.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.404(5) .
C1 C6 1.407(5) .
C1 C71 1.520(5) .
C2 H2 0.9300 .
C2 C3 1.354(5) .
C3 C4 1.378(5) .
C3 C11 1.544(5) .
C4 C5 1.407(5) .
C4 O8 1.366(4) .
C5 C6 1.381(5) .
C5 C9 1.452(6) .
C6 O7 1.370(4) .
C9 H9 0.9300 .
C9 N10 1.265(5) .
C11 H11 0.9800 .
C11 C12 1.535(5) .
C11 C21 1.531(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.518(5) .
C13 H13 0.9800 .
C13 C14 1.573(7) .
C13 C15 1.480(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.382(5) .
C21 C26 1.381(5) .
C22 H22 0.9300 .
C22 C23 1.373(5) .
C23 C24 1.393(5) .
C23 C31 1.516(5) .
C24 C25 1.372(5) .
C24 O28 1.390(4) .
C25 C26 1.409(5) .
C25 C29 1.433(5) .
C26 O27 1.379(4) .
C29 H29 0.9300 .
C29 N30 1.283(4) .
C31 H31 0.9800 .
C31 C32 1.526(5) .
C31 C41 1.531(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.500(5) .
C33 H33 0.9800 .
C33 C34 1.524(5) .
C33 C35 1.522(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 C42 1.378(5) .
C41 C46 1.400(5) .
C42 H42 0.9300 .
C42 C43 1.393(5) .
C43 C44 1.372(5) .
C43 C51 1.537(5) .
C44 C45 1.384(5) .
C44 O48 1.385(4) .
C45 C46 1.402(5) .
C45 C49 1.467(5) .
C46 O47 1.371(4) .
C49 H49 0.9300 .
C49 N50 1.268(5) .
C51 H51 0.9800 .
C51 C52 1.516(5) .
C51 C61 1.519(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.518(5) .
C53 H53 0.9800 .
C53 C54 1.507(6) .
C53 C55 1.492(6) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C61 C62 1.402(5) .
C61 C66 1.396(5) .
C62 H62 0.9300 .
C62 C63 1.378(5) .
C63 C64 1.396(5) .
C63 C71 1.514(5) .
C64 C65 1.377(5) .
C64 O68 1.377(4) .
C65 C66 1.420(5) .
C65 C69 1.466(5) .
C66 O67 1.366(4) .
C69 H69 0.9300 .
C69 N70 1.279(4) .
C71 H71 0.9800 .
C71 C72 1.544(5) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C72 C73 1.513(5) .
C73 H73 0.9800 .
C73 C74 1.520(6) .
C73 C75 1.522(6) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C81 C82 1.383(5) .
C81 C86 1.410(5) .
C81 C151 1.515(5) .
C82 H82 0.9300 .
C82 C83 1.377(5) .
C83 C84 1.401(5) .
C83 C91 1.521(5) .
C84 C85 1.414(5) .
C84 O88 1.340(4) .
C85 C86 1.395(5) .
C85 C89 1.464(5) .
C86 O87 1.359(4) .
C89 H89 0.9300 .
C89 N90 1.291(4) .
C91 H91 0.9800 .
C91 C92 1.557(5) .
C91 C101 1.493(5) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C92 C93 1.496(5) .
C93 H93 0.9800 .
C93 C94 1.498(5) .
C93 C95 1.517(6) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C101 C102 1.403(5) .
C101 C106 1.377(5) .
C102 H102 0.9300 .
C102 C103 1.364(5) .
C103 C104 1.389(5) .
C103 C111 1.519(5) .
C104 C105 1.417(5) .
C104 O108 1.359(5) .
C105 C106 1.392(6) .
C105 C109 1.441(6) .
C106 O107 1.382(4) .
C109 H109 0.9300 .
C109 N110 1.286(5) .
C111 H111 0.9800 .
C111 C112 1.527(5) .
C111 C121 1.508(5) .
C112 H11A 0.9700 .
C112 H11B 0.9700 .
C112 C113 1.508(5) .
C113 H113 0.9800 .
C113 C114 1.535(6) .
C113 C115 1.531(5) .
C114 H11C 0.9600 .
C114 H11D 0.9600 .
C114 H11E 0.9600 .
C115 H11F 0.9600 .
C115 H11G 0.9600 .
C115 H11H 0.9600 .
C121 C122 1.384(5) .
C121 C126 1.377(5) .
C122 H122 0.9300 .
C122 C123 1.399(5) .
C123 C124 1.399(5) .
C123 C131 1.520(5) .
C124 C125 1.409(5) .
C124 O128 1.369(4) .
C125 C126 1.414(5) .
C125 C129 1.430(6) .
C126 O127 1.373(5) .
C129 H129 0.9300 .
C129 N130 1.279(5) .
C131 H131 0.9800 .
C131 C132 1.542(5) .
C131 C141 1.514(5) .
C132 H13A 0.9700 .
C132 H13B 0.9700 .
C132 C133 1.493(5) .
C133 H133 0.9800 .
C133 C134 1.522(5) .
C133 C135 1.504(6) .
C134 H13C 0.9600 .
C134 H13D 0.9600 .
C134 H13E 0.9600 .
C135 H13F 0.9600 .
C135 H13G 0.9600 .
C135 H13H 0.9600 .
C141 C142 1.380(5) .
C141 C146 1.400(5) .
C142 H142 0.9300 .
C142 C143 1.394(5) .
C143 C144 1.387(5) .
C143 C151 1.540(5) .
C144 C145 1.408(5) .
C144 O148 1.366(4) .
C145 C146 1.417(5) .
C145 C149 1.438(5) .
C146 O147 1.372(4) .
C149 H149 0.9300 .
C149 N150 1.278(5) .
C151 H151 0.9800 .
C151 C152 1.545(5) .
C152 H15D 0.9700 .
C152 H15E 0.9700 .
C152 C153 1.499(5) .
C153 H153 0.9800 .
C153 C154 1.482(7) .
C153 C155 1.547(6) .
C154 H15F 0.9600 .
C154 H15G 0.9600 .
C154 H15H 0.9600 .
C155 H15I 0.9600 .
C155 H15J 0.9600 .
C155 H15K 0.9600 .
N10 N110 1.382(5) 3_665
N30 N50 1.424(4) 3_665
N50 N30 1.424(4) 2_655
N70 N90 1.421(4) .
N110 N10 1.382(5) 2_655
N130 N150 1.404(4) 2_655
N150 N130 1.404(4) 3_665
O7 H7 0.8200 .
O8 H8 0.8200 .
O27 H27 0.8200 .
O28 H28 0.8200 .
O47 H47 0.8200 .
O48 H48 0.8200 .
O67 H67 0.8200 .
O68 H68 0.8200 .
O87 H87 0.8200 .
O88 H88 0.8200 .
O107 H107 0.8200 .
O108 H108 0.8200 .
O127 H127 0.8200 .
O128 H128 0.8200 .
O147 H147 0.8200 .
O148 H148 0.8200 .
C241 H24A 0.9600 .
C241 H24B 0.9600 .
C241 H24C 0.9600 .
C241 C242 1.568(7) .
C242 C247 1.3900 .
C242 C243 1.3900 .
C247 H247 0.9300 .
C247 C246 1.3900 .
C246 H246 0.9300 .
C246 C245 1.3900 .
C245 H245 0.9300 .
C245 C244 1.3900 .
C244 H244 0.9300 .
C244 C243 1.3900 .
C243 H243 0.9300 .
C211 H21A 0.9600 .
C211 H21B 0.9600 .
C211 H21C 0.9600 .
C211 C212 1.703(11) .
C212 C213 1.3900 .
C212 C217 1.3900 .
C213 H213 0.9300 .
C213 C214 1.3900 .
C214 H214 0.9300 .
C214 C215 1.3900 .
C215 H215 0.9300 .
C215 C216 1.3900 .
C216 H216 0.9300 .
C216 C217 1.3900 .
C217 H217 0.9300 .
C201 H20A 0.9600 .
C201 H20B 0.9600 .
C201 H20C 0.9600 .
C201 C202 1.466(9) .
C202 C203 1.365(9) .
C202 C207 1.420(9) .
C203 H203 0.9300 .
C203 C204 1.471(10) .
C204 H204 0.9300 .
C204 C205 1.369(8) .
C205 H205 0.9300 .
C205 C206 1.365(8) .
C206 H206 0.9300 .
C206 C207 1.354(8) .
C207 H207 0.9300 .
C231 H23A 0.9600 .
C231 H23B 0.9600 .
C231 H23C 0.9600 .
C231 C232 1.501(9) .
C232 C233 1.391(9) .
C232 C237 1.396(8) .
C233 H233 0.9300 .
C233 C234 1.315(8) .
C234 H234 0.9300 .
C234 C235 1.419(9) .
C235 H235 0.9300 .
C235 C236 1.349(8) .
C236 H236 0.9300 .
C236 C237 1.396(8) .
C237 H237 0.9300 .
C221 H22A 0.9600 .
C221 H22B 0.9600 .
C221 H22C 0.9600 .
C221 C222 1.566(13) .
C222 C223 1.393(9) 11_554
C222 C223 1.393(8) .
C223 H223 0.9300 .
C223 C224 1.340(10) .
C224 H224 0.9300 .
C224 C225 1.389(11) .
C225 C224 1.389(11) 11_554
C225 H225 0.9300 .
