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#$Date: 2020-06-05 01:49:55 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135060.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_4135060
loop_
_publ_author_name
'Sun, Zhongwei'
'Li, Pan'
'Xu, Shijun'
'Li, Zi-Ying'
'Nomura, Yoshiaki'
'Li, Zimu'
'Liu, Xiaoyun'
'Zhang, Shaodong'
_publ_section_title
;
 Controlled Hierarchical Self-Assembly of Catenated Cages.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03330
_journal_year                    2020
_chemical_formula_moiety         '2(C84 H72 N6 S6), 3(C4 H8 O)'
_chemical_formula_sum            'C180 H168 N12 O3 S12'
_chemical_formula_weight         2931.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.0400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   70.5814(19)
_cell_length_b                   15.2442(4)
_cell_length_c                   41.8633(11)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      46.671
_cell_measurement_theta_min      3.142
_cell_volume                     39755.9(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       85
_diffrn_reflns_limit_h_min       -86
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            216292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.073
_diffrn_reflns_theta_min         2.875
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1636 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.8034.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_description       block
_exptl_crystal_F_000             12384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         37817
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1878P)²+114.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3125
_refine_ls_wR_factor_ref         0.3594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20221
_reflns_number_total             37817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03330_si_003.cif
_cod_data_source_block           CDC-1_3THF
_cod_database_code               4135060
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C115-C114
 2.2 with sigma of 0.001
 C64-C65
 2.2 with sigma of 0.001
 C35-C36
 2.2 with sigma of 0.001
 C99-C100
 2.2 with sigma of 0.001
 C148-C149
 2.2 with sigma of 0.001
 C119-C120
 2.2 with sigma of 0.001
 N4-C36 = N6-C64 = N8-C99 = N9-C115 = N12-C148
 1.4 with sigma of 0.001
 N5-C51
 1.4 with sigma of 0.001
 N6-C65 = N4-C36 = N3-C30 = N12-C149 = N10-C120 = N9-C114
 1.4 with sigma of 0.001
 N10-C119
 1.4 with sigma of 0.001
 N4-C35
 1.4 with sigma of 0.001
3.a Riding coordinates:
 N3(H3), N4(H4), N6(H6), N9(H9A), N10(H10), N12(H12)
3.b Ternary CH refined with riding coordinates:
 C1(H1), C22(H22), C42(H42), C85(H85), C106(H106), C126(H126)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C31(H31A,H31B), C35(H35A,H35B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C64(H64A,H64B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,
 H88B), C107(H10A,H10B), C108(H10C,H10D), C109(H10E,H10F), C115(H11A,H11B),
 C119(H11C,H11D), C127(H12A,H12B), C128(H12C,H12D), C129(H12E,H12F), C148(H14A,
 H14B), C169(H16A,H16B), C170(H17A,H17B), C171(H17C,H17D), C172(H17E,H17F),
 C173(H17G,H17H), C174(H17I,H17J), C175(H17K,H17L), C176(H17M,H17N), C177(H17O,
 H17P), C178(H17Q,H17R), C179(H17S,H17T), C180(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6A), C9(H9), C11(H11), C13(H13), C15(H15), C17(H17), C20(H20), C26(H26),
 C29(H29), C33(H33), C37(H37), C40(H40), C46(H46), C49(H49), C51(H51), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84), C90(H90), C93(H93), C95(H95), C97(H97),
  C99(H99), C101(H101), C104(H104), C110(H110), C113(H113), C117(H117),
 C121(H121), C124(H124), C130(H130), C133(H133), C135(H135), C137(H137),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C143(H143),
 C144(H144), C145(H145), C146(H146), C150(H150), C153(H153), C154(H154),
 C155(H155), C156(H156), C157(H157), C158(H158), C159(H159), C160(H160),
 C161(H161), C162(H162), C163(H163), C164(H164), C165(H165), C166(H166),
 C167(H167), C168(H168)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.32639(2) -0.52402(11) 0.66017(4) 0.0642(4) Uani 1 1 d . . . . .
S2 S 0.35782(3) -0.67539(11) 0.68591(5) 0.0761(5) Uani 1 1 d . . . . .
S3 S 0.21702(3) 0.23614(11) 0.40716(6) 0.0778(5) Uani 1 1 d . . . . .
S4 S 0.23376(4) 0.09945(13) 0.46621(6) 0.0878(6) Uani 1 1 d . . . . .
S5 S 0.45550(3) -0.13652(13) 0.28116(5) 0.0749(5) Uani 1 1 d . . . . .
S6 S 0.41943(3) -0.01144(11) 0.26753(5) 0.0714(4) Uani 1 1 d . . . . .
N1 N 0.38576(8) -0.1494(3) 0.57543(13) 0.0632(12) Uani 1 1 d . . . . .
N2 N 0.34435(7) 0.0935(3) 0.43173(12) 0.0511(10) Uani 1 1 d . . . . .
N3 N 0.27421(6) -0.2960(3) 0.34869(14) 0.0611(12) Uani 1 1 d D . . . .
H3 H 0.2850 -0.2789 0.3705 0.073 Uiso 1 1 d R . . . .
N4 N 0.34551(6) -0.4356(3) 0.32408(11) 0.0596(12) Uani 1 1 d D . . . .
H4 H 0.3449 -0.4928 0.3298 0.071 Uiso 1 1 d R . . . .
N5 N 0.43453(6) -0.1083(3) 0.47906(11) 0.0525(11) Uani 1 1 d D . . . .
N6 N 0.33622(11) -0.5928(3) 0.46146(10) 0.093(2) Uani 1 1 d D . . . .
H6 H 0.3437 -0.6210 0.4517 0.111 Uiso 1 1 d R . . . .
N9 N 0.39511(12) 0.0891(4) 0.60393(18) 0.125(3) Uani 1 1 d D . . . .
H9A H 0.3850 0.0982 0.5806 0.151 Uiso 1 1 d R . . . .
C1 C 0.35395(9) -0.5593(4) 0.67783(15) 0.0533(13) Uani 1 1 d . . . . .
H1 H 0.3628 -0.5279 0.7012 0.064 Uiso 1 1 calc R . . . .
C2 C 0.34543(12) -0.6948(5) 0.71435(19) 0.0797(19) Uani 1 1 d . . . . .
H2A H 0.3463 -0.7582 0.7199 0.096 Uiso 1 1 calc R . . . .
H2B H 0.3537 -0.6633 0.7375 0.096 Uiso 1 1 calc R . . . .
C3 C 0.32199(13) -0.6659(5) 0.6979(2) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.3138 -0.6935 0.6738 0.107 Uiso 1 1 calc R . . . .
H3B H 0.3158 -0.6867 0.7135 0.107 Uiso 1 1 calc R . . . .
C4 C 0.31955(11) -0.5672(5) 0.69394(18) 0.0745(18) Uani 1 1 d . . . . .
H4A H 0.3289 -0.5395 0.7176 0.089 Uiso 1 1 calc R . . . .
H4B H 0.3045 -0.5513 0.6871 0.089 Uiso 1 1 calc R . . . .
C5 C 0.36137(8) -0.5319(4) 0.65127(14) 0.0495(12) Uani 1 1 d . . . . .
C6 C 0.37256(9) -0.4531(4) 0.65539(14) 0.0538(13) Uani 1 1 d . . . . .
H6A H 0.3764 -0.4185 0.6764 0.065 Uiso 1 1 calc R . . . .
C7 C 0.37808(8) -0.4248(3) 0.62935(13) 0.0484(12) Uani 1 1 d . . . . .
C8 C 0.38913(9) -0.3395(4) 0.63369(15) 0.0524(13) Uani 1 1 d . . . . .
C9 C 0.38307(9) -0.2838(4) 0.60356(15) 0.0553(13) Uani 1 1 d . . . . .
H9 H 0.3722 -0.3025 0.5805 0.066 Uiso 1 1 calc R . . . .
C10 C 0.39244(9) -0.2033(4) 0.60660(15) 0.0548(13) Uani 1 1 d . . . . .
C11 C 0.39693(10) -0.1493(4) 0.56028(16) 0.0587(14) Uani 1 1 d . . . . .
H11 H 0.4097 -0.1832 0.5707 0.070 Uiso 1 1 calc R . . . .
C12 C 0.39187(9) -0.0997(4) 0.52670(14) 0.0526(13) Uani 1 1 d . . . . .
C13 C 0.37324(9) -0.0501(4) 0.50887(15) 0.0531(13) Uani 1 1 d . . . . .
H13 H 0.3636 -0.0460 0.5187 0.064 Uiso 1 1 calc R . . . .
C14 C 0.36861(9) -0.0070(3) 0.47729(15) 0.0516(13) Uani 1 1 d . . . . .
C15 C 0.34893(9) 0.0445(4) 0.45940(15) 0.0549(13) Uani 1 1 d . . . . .
H15 H 0.3390 0.0418 0.4687 0.066 Uiso 1 1 calc R . . . .
C16 C 0.32428(8) 0.1375(3) 0.41660(13) 0.0450(11) Uani 1 1 d . . . . .
C17 C 0.30583(8) 0.0960(3) 0.41193(14) 0.0479(12) Uani 1 1 d . . . . .
H17 H 0.3062 0.0357 0.4179 0.058 Uiso 1 1 calc R . . . .
C18 C 0.28667(8) 0.1425(3) 0.39854(13) 0.0478(12) Uani 1 1 d . . . . .
C19 C 0.26660(8) 0.0957(4) 0.39335(14) 0.0506(12) Uani 1 1 d . . . . .
C20 C 0.25348(9) 0.1293(4) 0.40654(16) 0.0570(14) Uani 1 1 d . . . . .
H20 H 0.2567 0.1849 0.4182 0.068 Uiso 1 1 calc R . . . .
C21 C 0.23573(9) 0.0836(4) 0.40314(16) 0.0555(13) Uani 1 1 d . . . . .
C22 C 0.22144(10) 0.1215(4) 0.41829(18) 0.0639(15) Uani 1 1 d . . . . .
H22 H 0.2073 0.0908 0.4063 0.077 Uiso 1 1 calc R . . . .
C23 C 0.19921(13) 0.2605(6) 0.4260(3) 0.101(3) Uani 1 1 d . . . . .
H23A H 0.1953 0.3234 0.4221 0.121 Uiso 1 1 calc R . . . .
H23B H 0.1858 0.2261 0.4128 0.121 Uiso 1 1 calc R . . . .
C24 C 0.20861(16) 0.2406(6) 0.4659(3) 0.108(3) Uani 1 1 d . . . . .
H24A H 0.1987 0.2625 0.4746 0.129 Uiso 1 1 calc R . . . .
H24B H 0.2223 0.2731 0.4790 0.129 Uiso 1 1 calc R . . . .
C25 C 0.21281(18) 0.1447(6) 0.4750(3) 0.119(3) Uani 1 1 d . . . . .
H25A H 0.1994 0.1115 0.4608 0.143 Uiso 1 1 calc R . . . .
H25B H 0.2170 0.1365 0.5010 0.143 Uiso 1 1 calc R . . . .
C26 C 0.23130(9) 0.0020(3) 0.38692(15) 0.0515(13) Uani 1 1 d . . . . .
H26 H 0.2193 -0.0302 0.3852 0.062 Uiso 1 1 calc R . . . .
C27 C 0.24410(8) -0.0343(3) 0.37296(14) 0.0470(12) Uani 1 1 d . . . . .
C28 C 0.24037(8) -0.1223(3) 0.35696(13) 0.0446(11) Uani 1 1 d . . . . .
C29 C 0.25783(8) -0.1710(3) 0.35985(14) 0.0484(12) Uani 1 1 d . . . . .
H29 H 0.2718 -0.1462 0.3724 0.058 Uiso 1 1 calc R . . . .
C30 C 0.25562(7) -0.2544(3) 0.34508(14) 0.0482(12) Uani 1 1 d D . . . .
C31 C 0.27590(9) -0.3903(4) 0.34707(17) 0.0592(14) Uani 1 1 d . . . . .
H31A H 0.2695 -0.4098 0.3215 0.071 Uiso 1 1 calc R . . . .
H31B H 0.2681 -0.4192 0.3587 0.071 Uiso 1 1 calc R . . . .
C32 C 0.29944(8) -0.4147(3) 0.36672(14) 0.0482(12) Uani 1 1 d . . . . .
C33 C 0.31276(9) -0.3926(4) 0.35194(14) 0.0526(13) Uani 1 1 d . . . . .
H33 H 0.3069 -0.3641 0.3291 0.063 Uiso 1 1 calc R . . . .
C34 C 0.33466(9) -0.4117(4) 0.37022(15) 0.0531(13) Uani 1 1 d . . . . .
C35 C 0.35120(10) -0.3819(4) 0.35427(15) 0.082(2) Uani 1 1 d D . . . .
H35A H 0.3492 -0.3193 0.3473 0.099 Uiso 1 1 calc R . . . .
H35B H 0.3663 -0.3917 0.3725 0.099 Uiso 1 1 calc R . . . .
C36 C 0.36207(7) -0.4235(3) 0.31509(12) 0.0511(13) Uani 1 1 d D . . . .
C37 C 0.37609(8) -0.3585(3) 0.32113(13) 0.0460(11) Uani 1 1 d . . . . .
H37 H 0.3761 -0.3117 0.3361 0.055 Uiso 1 1 calc R . . . .
C38 C 0.39059(8) -0.3531(3) 0.30753(13) 0.0473(12) Uani 1 1 d . . . . .
C39 C 0.40551(8) -0.2789(3) 0.31658(13) 0.0441(11) Uani 1 1 d . . . . .
C40 C 0.40935(8) -0.2376(3) 0.29025(14) 0.0478(12) Uani 1 1 d . . . . .
H40 H 0.4017 -0.2565 0.2658 0.057 Uiso 1 1 calc R . . . .
C41 C 0.42405(8) -0.1698(3) 0.29915(14) 0.0495(12) Uani 1 1 d . . . . .
C42 C 0.42775(9) -0.1245(4) 0.27093(15) 0.0554(13) Uani 1 1 d . . . . .
H42 H 0.4186 -0.1536 0.2472 0.066 Uiso 1 1 calc R . . . .
C43 C 0.45382(14) -0.0802(6) 0.2416(2) 0.096(2) Uani 1 1 d . . . . .
H43A H 0.4679 -0.0849 0.2418 0.115 Uiso 1 1 calc R . . . .
H43B H 0.4431 -0.1106 0.2196 0.115 Uiso 1 1 calc R . . . .
C44 C 0.44790(17) 0.0134(7) 0.2391(3) 0.114(3) Uani 1 1 d . . . . .
H44A H 0.4500 0.0419 0.2198 0.137 Uiso 1 1 calc R . . . .
H44B H 0.4574 0.0429 0.2623 0.137 Uiso 1 1 calc R . . . .
C45 C 0.42467(14) 0.0238(5) 0.2310(2) 0.094(2) Uani 1 1 d . . . . .
H45A H 0.4155 -0.0106 0.2090 0.112 Uiso 1 1 calc R . . . .
H45B H 0.4206 0.0862 0.2256 0.112 Uiso 1 1 calc R . . . .
C46 C 0.43548(8) -0.1417(4) 0.33521(15) 0.0524(13) Uani 1 1 d . . . . .
H46 H 0.4457 -0.0956 0.3414 0.063 Uiso 1 1 calc R . . . .
C47 C 0.43196(8) -0.1812(4) 0.36208(14) 0.0491(12) Uani 1 1 d . . . . .
C48 C 0.44396(8) -0.1508(4) 0.40022(14) 0.0509(12) Uani 1 1 d . . . . .
C49 C 0.43364(8) -0.1454(3) 0.42142(14) 0.0484(12) Uani 1 1 d . . . . .
H49 H 0.4191 -0.1629 0.4116 0.058 Uiso 1 1 calc R . . . .
C50 C 0.44446(8) -0.1148(4) 0.45684(14) 0.0505(12) Uani 1 1 d . . . . .
C51 C 0.41436(7) -0.0683(3) 0.46185(14) 0.0570(14) Uani 1 1 d D . . . .
H51 H 0.4092 -0.0452 0.4381 0.068 Uiso 1 1 calc R . . . .
C52 C 0.40147(9) -0.0621(3) 0.47980(14) 0.0493(12) Uani 1 1 d . . . . .
C53 C 0.40595(9) -0.1052(4) 0.51206(15) 0.0553(13) Uani 1 1 d . . . . .
H53 H 0.4187 -0.1386 0.5242 0.066 Uiso 1 1 calc R . . . .
C54 C 0.38279(9) -0.0134(3) 0.46264(14) 0.0514(13) Uani 1 1 d . . . . .
H54 H 0.3795 0.0160 0.4406 0.062 Uiso 1 1 calc R . . . .
C55 C 0.46607(10) -0.0908(5) 0.47153(17) 0.0709(17) Uani 1 1 d . . . . .
H55 H 0.4738 -0.0725 0.4961 0.085 Uiso 1 1 calc R . . . .
C56 C 0.47595(10) -0.0940(5) 0.45048(18) 0.080(2) Uani 1 1 d . . . . .
H56 H 0.4904 -0.0745 0.4601 0.095 Uiso 1 1 calc R . . . .
C57 C 0.46538(9) -0.1251(5) 0.41522(16) 0.0676(16) Uani 1 1 d . . . . .
H57 H 0.4728 -0.1289 0.4013 0.081 Uiso 1 1 calc R . . . .
C58 C 0.41690(8) -0.2483(3) 0.35221(14) 0.0481(12) Uani 1 1 d . . . . .
H58 H 0.4142 -0.2744 0.3703 0.058 Uiso 1 1 calc R . . . .
C59 C 0.39069(9) -0.4205(4) 0.28459(14) 0.0534(13) Uani 1 1 d . . . . .
H59 H 0.4002 -0.4180 0.2745 0.064 Uiso 1 1 calc R . . . .
C60 C 0.37663(10) -0.4910(4) 0.27686(15) 0.0581(14) Uani 1 1 d . . . . .
H60 H 0.3772 -0.5380 0.2625 0.070 Uiso 1 1 calc R . . . .
C61 C 0.36198(9) -0.4941(4) 0.28955(14) 0.0539(13) Uani 1 1 d . . . . .
H61 H 0.3518 -0.5403 0.2824 0.065 Uiso 1 1 calc R . . . .
C62 C 0.34288(9) -0.4524(4) 0.40410(16) 0.0622(15) Uani 1 1 d . . . . .
H62 H 0.3577 -0.4678 0.4165 0.075 Uiso 1 1 calc R . . . .
C63 C 0.32995(10) -0.4709(4) 0.42010(15) 0.0574(14) Uani 1 1 d . . . . .
C64 C 0.34033(14) -0.5029(3) 0.46264(16) 0.095(2) Uani 1 1 d D . . . .
H64A H 0.3560 -0.4915 0.4755 0.114 Uiso 1 1 calc R . . . .
H64B H 0.3335 -0.4713 0.4753 0.114 Uiso 1 1 calc R . . . .
C65 C 0.34488(11) -0.6171(3) 0.49782(12) 0.0731(17) Uani 1 1 d D . . . .
C66 C 0.35060(9) -0.5748(4) 0.52835(13) 0.0550(13) Uani 1 1 d . . . . .
H66 H 0.3509 -0.5126 0.5274 0.066 Uiso 1 1 calc R . . . .
C67 C 0.35627(9) -0.6125(4) 0.56181(14) 0.0542(13) Uani 1 1 d . . . . .
C68 C 0.36212(9) -0.5560(4) 0.59442(14) 0.0510(12) Uani 1 1 d . . . . .
C69 C 0.35618(8) -0.5824(4) 0.62058(14) 0.0510(12) Uani 1 1 d . . . . .
H69 H 0.3485 -0.6357 0.6173 0.061 Uiso 1 1 calc R . . . .
C70 C 0.37273(9) -0.4780(4) 0.59913(14) 0.0520(13) Uani 1 1 d . . . . .
H70 H 0.3766 -0.4595 0.5813 0.062 Uiso 1 1 calc R . . . .
C71 C 0.35596(10) -0.7034(4) 0.56517(16) 0.0630(15) Uani 1 1 d . . . . .
H71 H 0.3600 -0.7303 0.5879 0.076 Uiso 1 1 calc R . . . .
C72 C 0.34950(13) -0.7535(4) 0.53384(18) 0.080(2) Uani 1 1 d . . . . .
H72 H 0.3493 -0.8156 0.5356 0.097 Uiso 1 1 calc R . . . .
C73 C 0.34347(13) -0.7162(4) 0.50090(17) 0.083(2) Uani 1 1 d . . . . .
H73 H 0.3384 -0.7520 0.4799 0.100 Uiso 1 1 calc R . . . .
C74 C 0.30813(9) -0.4523(4) 0.40056(15) 0.0538(13) Uani 1 1 d . . . . .
H74 H 0.2990 -0.4658 0.4108 0.065 Uiso 1 1 calc R . . . .
C75 C 0.23521(9) -0.2912(4) 0.32690(15) 0.0541(13) Uani 1 1 d . . . . .
H75 H 0.2332 -0.3481 0.3165 0.065 Uiso 1 1 calc R . . . .
C76 C 0.21779(9) -0.2421(4) 0.32434(15) 0.0545(13) Uani 1 1 d . . . . .
H76 H 0.2038 -0.2671 0.3120 0.065 Uiso 1 1 calc R . . . .
C77 C 0.21981(8) -0.1609(4) 0.33855(14) 0.0516(13) Uani 1 1 d . . . . .
H77 H 0.2075 -0.1300 0.3362 0.062 Uiso 1 1 calc R . . . .
C78 C 0.26173(8) 0.0151(3) 0.37660(14) 0.0472(12) Uani 1 1 d . . . . .
H78 H 0.2706 -0.0078 0.3672 0.057 Uiso 1 1 calc R . . . .
C79 C 0.28620(9) 0.2301(4) 0.38971(15) 0.0536(13) Uani 1 1 d . . . . .
H79 H 0.2733 0.2626 0.3814 0.064 Uiso 1 1 calc R . . . .
C80 C 0.30478(9) 0.2709(3) 0.39302(14) 0.0517(13) Uani 1 1 d . . . . .
H80 H 0.3043 0.3307 0.3863 0.062 Uiso 1 1 calc R . . . .
C81 C 0.32356(9) 0.2256(3) 0.40572(13) 0.0487(12) Uani 1 1 d . . . . .
H81 H 0.3360 0.2530 0.4072 0.058 Uiso 1 1 calc R . . . .
C82 C 0.40784(11) -0.1750(4) 0.64014(17) 0.0700(17) Uani 1 1 d . . . . .
H82 H 0.4141 -0.1186 0.6426 0.084 Uiso 1 1 calc R . . . .
C83 C 0.41413(10) -0.2280(4) 0.66990(16) 0.0652(15) Uani 1 1 d . . . . .
H83 H 0.4248 -0.2082 0.6929 0.078 Uiso 1 1 calc R . . . .
C84 C 0.40501(9) -0.3102(4) 0.66647(15) 0.0569(14) Uani 1 1 d . . . . .
H84 H 0.4098 -0.3470 0.6871 0.068 Uiso 1 1 calc R . . . .
S7 S 0.34352(2) 0.30182(9) 0.22343(4) 0.0534(3) Uani 1 1 d . . . . .
S8 S 0.37048(3) 0.13647(11) 0.24920(5) 0.0659(4) Uani 1 1 d . . . . .
S9 S 0.29851(3) 0.00649(12) 0.68108(4) 0.0777(5) Uani 1 1 d . . . . .
S10 S 0.27321(3) 0.05675(13) 0.60204(5) 0.0801(5) Uani 1 1 d . . . . .
S11 S 0.54279(5) -0.4646(2) 0.62515(8) 0.1274(9) Uani 1 1 d . . . . .
S12 S 0.50728(5) -0.5107(2) 0.64363(11) 0.1538(13) Uani 1 1 d . . . . .
N7 N 0.30765(7) -0.1104(3) 0.36816(11) 0.0464(10) Uani 1 1 d . . . . .
N8 N 0.33643(7) -0.3339(3) 0.51812(10) 0.0536(11) Uani 1 1 d D . . . .
N10 N 0.47448(11) 0.0554(4) 0.5842(2) 0.150(4) Uani 1 1 d D . . . .
H10 H 0.4802 0.1000 0.5771 0.180 Uiso 1 1 d R . . . .
N11 N 0.39761(7) -0.3054(3) 0.44208(12) 0.0535(11) Uani 1 1 d . . . . .
N12 N 0.39197(12) 0.2387(4) 0.46590(14) 0.121(3) Uani 1 1 d D . . . .
H12 H 0.3795 0.2176 0.4644 0.145 Uiso 1 1 d R . . . .
C85 C 0.34535(8) 0.1887(3) 0.23865(14) 0.0483(12) Uani 1 1 d . . . . .
H85 H 0.3336 0.1544 0.2189 0.058 Uiso 1 1 calc R . . . .
C86 C 0.36890(11) 0.1432(5) 0.20522(19) 0.0738(18) Uani 1 1 d . . . . .
H86A H 0.3820 0.1162 0.2065 0.089 Uiso 1 1 calc R . . . .
H86B H 0.3565 0.1078 0.1882 0.089 Uiso 1 1 calc R . . . .
C87 C 0.36663(11) 0.2351(4) 0.18996(18) 0.0706(17) Uani 1 1 d . . . . .
H87A H 0.3788 0.2713 0.2071 0.085 Uiso 1 1 calc R . . . .
H87B H 0.3674 0.2322 0.1670 0.085 Uiso 1 1 calc R . . . .
C88 C 0.34597(10) 0.2789(4) 0.18310(16) 0.0633(15) Uani 1 1 d . . . . .
H88A H 0.3339 0.2409 0.1670 0.076 Uiso 1 1 calc R . . . .
H88B H 0.3447 0.3348 0.1702 0.076 Uiso 1 1 calc R . . . .
C89 C 0.34203(8) 0.1852(3) 0.27158(13) 0.0472(12) Uani 1 1 d . . . . .
C90 C 0.32622(8) 0.1308(3) 0.27148(13) 0.0437(11) Uani 1 1 d . . . . .
H90 H 0.3167 0.1008 0.2500 0.052 Uiso 1 1 calc R . . . .
C91 C 0.32432(8) 0.1202(3) 0.30327(13) 0.0440(11) Uani 1 1 d . . . . .
C92 C 0.30852(8) 0.0566(3) 0.30387(13) 0.0445(11) Uani 1 1 d . . . . .
C93 C 0.31441(8) 0.0067(3) 0.33543(13) 0.0445(11) Uani 1 1 d . . . . .
H93 H 0.3278 0.0174 0.3561 0.053 Uiso 1 1 calc R . . . .
C94 C 0.30100(8) -0.0577(3) 0.33680(13) 0.0450(11) Uani 1 1 d . . . . .
C95 C 0.32663(9) -0.1398(3) 0.38109(14) 0.0488(12) Uani 1 1 d . . . . .
H95 H 0.3345 -0.1279 0.3683 0.059 Uiso 1 1 calc R . . . .
C96 C 0.33720(8) -0.1908(3) 0.41446(13) 0.0454(11) Uani 1 1 d . . . . .
C97 C 0.32807(8) -0.2084(3) 0.43703(13) 0.0481(12) Uani 1 1 d . . . . .
H97 H 0.3141 -0.1876 0.4307 0.058 Uiso 1 1 calc R . . . .
C98 C 0.33942(9) -0.2561(3) 0.46872(13) 0.0506(12) Uani 1 1 d . . . . .
C99 C 0.32867(8) -0.2672(3) 0.49226(11) 0.0550(13) Uani 1 1 d D . . . .
H99 H 0.3172 -0.2304 0.4896 0.066 Uiso 1 1 calc R . . . .
C100 C 0.32689(8) -0.3262(3) 0.53880(11) 0.0502(12) Uani 1 1 d D . . . .
C101 C 0.32614(9) -0.2510(4) 0.55718(14) 0.0531(13) Uani 1 1 d . . . . .
H101 H 0.3315 -0.1979 0.5527 0.064 Uiso 1 1 calc R . . . .
C102 C 0.31800(10) -0.2491(4) 0.58180(15) 0.0581(14) Uani 1 1 d . . . . .
C103 C 0.31914(10) -0.1627(4) 0.60038(15) 0.0578(14) Uani 1 1 d . . . . .
C104 C 0.30333(10) -0.1396(4) 0.60974(16) 0.0619(15) Uani 1 1 d . . . . .
H104 H 0.2919 -0.1791 0.6053 0.074 Uiso 1 1 calc R . . . .
C105 C 0.30421(11) -0.0592(4) 0.62553(16) 0.0648(15) Uani 1 1 d . . . . .
C106 C 0.28636(11) -0.0289(4) 0.63358(17) 0.0692(17) Uani 1 1 d . . . . .
H106 H 0.2761 -0.0782 0.6294 0.083 Uiso 1 1 calc R . . . .
C107 C 0.27542(12) 0.0514(5) 0.68294(17) 0.0782(19) Uani 1 1 d . . . . .
H10A H 0.2648 0.0041 0.6780 0.094 Uiso 1 1 calc R . . . .
H10B H 0.2799 0.0736 0.7077 0.094 Uiso 1 1 calc R . . . .
C108 C 0.26476(14) 0.1257(5) 0.6559(2) 0.090(2) Uani 1 1 d . . . . .
H10C H 0.2756 0.1713 0.6596 0.108 Uiso 1 1 calc R . . . .
H10D H 0.2535 0.1527 0.6604 0.108 Uiso 1 1 calc R . . . .
C109 C 0.25465(13) 0.0926(6) 0.6164(2) 0.093(2) Uani 1 1 d . . . . .
H10E H 0.2459 0.1405 0.6002 0.112 Uiso 1 1 calc R . . . .
H10F H 0.2448 0.0434 0.6136 0.112 Uiso 1 1 calc R . . . .
C110 C 0.32123(11) -0.0046(4) 0.63361(17) 0.0702(17) Uani 1 1 d . . . . .
H110 H 0.3217 0.0504 0.6446 0.084 Uiso 1 1 calc R . . . .
C111 C 0.33784(10) -0.0272(4) 0.62614(17) 0.0658(16) Uani 1 1 d . . . . .
C112 C 0.35682(12) 0.0315(4) 0.6368(2) 0.080(2) Uani 1 1 d . . . . .
C113 C 0.36803(11) 0.0354(5) 0.6171(2) 0.0771(18) Uani 1 1 d . . . . .
H113 H 0.3637 -0.0015 0.5965 0.092 Uiso 1 1 calc R . . . .
C114 C 0.38541(11) 0.0916(5) 0.6264(2) 0.095(2) Uani 1 1 d D . . . .
C115 C 0.40912(17) 0.1609(7) 0.6155(3) 0.176(6) Uani 1 1 d D . . . .
H11A H 0.4215 0.1512 0.6397 0.211 Uiso 1 1 calc R . . . .
H11B H 0.4017 0.2161 0.6154 0.211 Uiso 1 1 calc R . . . .
C116 C 0.41618(17) 0.1589(8) 0.5831(3) 0.133(4) Uani 1 1 d . . . . .
C117 C 0.4302(2) 0.1002(7) 0.5821(3) 0.132(4) Uani 1 1 d . . . . .
H117 H 0.4358 0.0574 0.6007 0.159 Uiso 1 1 calc R . . . .
C118 C 0.43694(14) 0.0969(6) 0.5566(4) 0.122(4) Uani 1 1 d . . . . .
C119 C 0.45449(10) 0.0184(8) 0.5613(4) 0.267(12) Uani 1 1 d D . . . .
H11C H 0.4519 -0.0348 0.5723 0.321 Uiso 1 1 calc R . . . .
H11D H 0.4535 0.0028 0.5376 0.321 Uiso 1 1 calc R . . . .
C120 C 0.48822(9) -0.0169(4) 0.59700(18) 0.081(2) Uani 1 1 d D . . . .
C121 C 0.48497(10) -0.0974(4) 0.58262(18) 0.0695(17) Uani 1 1 d . . . . .
H121 H 0.4718 -0.1091 0.5616 0.083 Uiso 1 1 calc R . . . .
C122 C 0.49984(10) -0.1641(4) 0.59684(17) 0.0668(16) Uani 1 1 d . . . . .
C123 C 0.49464(10) -0.2551(4) 0.58117(19) 0.0705(17) Uani 1 1 d . . . . .
C124 C 0.50617(12) -0.3264(5) 0.6016(2) 0.093(2) Uani 1 1 d . . . . .
H124 H 0.5171 -0.3177 0.6258 0.111 Uiso 1 1 calc R . . . .
C125 C 0.50187(13) -0.4115(5) 0.5869(2) 0.103(3) Uani 1 1 d . . . . .
C126 C 0.51563(17) -0.4908(8) 0.6080(3) 0.152(5) Uani 1 1 d . . . . .
H126 H 0.5120 -0.5429 0.5917 0.182 Uiso 1 1 calc R . . . .
C127 C 0.5534(2) -0.5691(9) 0.6448(3) 0.164(6) Uani 1 1 d . . . . .
H12A H 0.5483 -0.6139 0.6255 0.197 Uiso 1 1 calc R . . . .
H12B H 0.5693 -0.5670 0.6559 0.197 Uiso 1 1 calc R . . . .
C128 C 0.5473(2) -0.5959(9) 0.6726(4) 0.181(6) Uani 1 1 d . . . . .
H12C H 0.5529 -0.5508 0.6919 0.217 Uiso 1 1 calc R . . . .
H12D H 0.5551 -0.6511 0.6835 0.217 Uiso 1 1 calc R . . . .
C129 C 0.5236(2) -0.6108(10) 0.6624(5) 0.220(9) Uani 1 1 d . . . . .
H12E H 0.5226 -0.6297 0.6841 0.264 Uiso 1 1 calc R . . . .
H12F H 0.5178 -0.6585 0.6443 0.264 Uiso 1 1 calc R . . . .
C130 C 0.48511(12) -0.4231(5) 0.5523(2) 0.097(3) Uani 1 1 d . . . . .
H130 H 0.4818 -0.4805 0.5423 0.116 Uiso 1 1 calc R . . . .
C131 C 0.47328(10) -0.3540(4) 0.53227(19) 0.0705(17) Uani 1 1 d . . . . .
C132 C 0.45485(10) -0.3692(4) 0.49554(18) 0.0666(16) Uani 1 1 d . . . . .
C133 C 0.43547(9) -0.3290(4) 0.48601(16) 0.0578(14) Uani 1 1 d . . . . .
H133 H 0.4342 -0.2908 0.5028 0.069 Uiso 1 1 calc R . . . .
C134 C 0.41783(9) -0.3429(4) 0.45253(15) 0.0536(13) Uani 1 1 d . . . . .
C135 C 0.39007(9) -0.3073(4) 0.46454(15) 0.0525(13) Uani 1 1 d . . . . .
H135 H 0.3985 -0.3327 0.4877 0.063 Uiso 1 1 calc R . . . .
C136 C 0.36909(8) -0.2718(3) 0.45558(14) 0.0480(12) Uani 1 1 d . . . . .
C137 C 0.35978(8) -0.2873(4) 0.47795(14) 0.0506(12) Uani 1 1 d . . . . .
H137 H 0.3675 -0.3197 0.4997 0.061 Uiso 1 1 calc R . . . .
C138 C 0.35742(9) -0.2235(3) 0.42360(14) 0.0495(12) Uani 1 1 d . . . . .
H138 H 0.3635 -0.2131 0.4080 0.059 Uiso 1 1 calc R . . . .
C139 C 0.42032(10) -0.3958(4) 0.42730(17) 0.0624(15) Uani 1 1 d . . . . .
H139 H 0.4087 -0.4033 0.4037 0.075 Uiso 1 1 calc R . . . .
C140 C 0.43961(12) -0.4368(5) 0.4366(2) 0.083(2) Uani 1 1 d . . . . .
H140 H 0.4412 -0.4736 0.4198 0.099 Uiso 1 1 calc R . . . .
C141 C 0.45652(12) -0.4239(5) 0.4707(2) 0.083(2) Uani 1 1 d . . . . .
H141 H 0.4697 -0.4534 0.4773 0.100 Uiso 1 1 calc R . . . .
C142 C 0.47786(10) -0.2709(5) 0.54598(19) 0.0729(17) Uani 1 1 d . . . . .
H142 H 0.4696 -0.2231 0.5316 0.088 Uiso 1 1 calc R . . . .
C143 C 0.51936(13) -0.1456(6) 0.6262(2) 0.099(3) Uani 1 1 d . . . . .
H143 H 0.5302 -0.1894 0.6358 0.119 Uiso 1 1 calc R . . . .
C144 C 0.52314(12) -0.0624(6) 0.6416(2) 0.091(2) Uani 1 1 d . . . . .
H144 H 0.5365 -0.0509 0.6624 0.109 Uiso 1 1 calc R . . . .
C145 C 0.50843(11) 0.0026(5) 0.62804(19) 0.0707(17) Uani 1 1 d . . . . .
H145 H 0.5113 0.0594 0.6386 0.085 Uiso 1 1 calc R . . . .
C146 C 0.42667(14) 0.1572(6) 0.5260(3) 0.113(3) Uani 1 1 d . . . . .
H146 H 0.4296 0.1559 0.5061 0.136 Uiso 1 1 calc R . . . .
C147 C 0.41205(13) 0.2178(6) 0.5281(2) 0.097(2) Uani 1 1 d . . . . .
C148 C 0.40264(18) 0.2986(6) 0.49409(15) 0.175(6) Uani 1 1 d D . . . .
H14A H 0.3928 0.3410 0.4966 0.210 Uiso 1 1 calc R . . . .
H14B H 0.4144 0.3299 0.4923 0.210 Uiso 1 1 calc R . . . .
C149 C 0.38685(11) 0.2880(4) 0.43467(14) 0.080(2) Uani 1 1 d D . . . .
C150 C 0.37357(9) 0.2422(4) 0.40058(15) 0.0599(14) Uani 1 1 d . . . . .
H150 H 0.3690 0.1845 0.4021 0.072 Uiso 1 1 calc R . . . .
C151 C 0.36720(9) 0.2757(4) 0.36671(15) 0.0556(13) Uani 1 1 d . . . . .
C152 C 0.35348(8) 0.2235(3) 0.33400(13) 0.0476(12) Uani 1 1 d . . . . .
C153 C 0.35550(9) 0.2318(3) 0.30271(14) 0.0503(12) Uani 1 1 d . . . . .
H153 H 0.3661 0.2696 0.3025 0.060 Uiso 1 1 calc R . . . .
C154 C 0.33805(8) 0.1673(3) 0.33368(14) 0.0476(12) Uani 1 1 d . . . . .
H154 H 0.3368 0.1606 0.3552 0.057 Uiso 1 1 calc R . . . .
C155 C 0.37387(12) 0.3593(4) 0.36387(19) 0.084(2) Uani 1 1 d . . . . .
H155 H 0.3695 0.3845 0.3407 0.101 Uiso 1 1 calc R . . . .
C156 C 0.38686(14) 0.4062(5) 0.3948(2) 0.101(3) Uani 1 1 d . . . . .
H156 H 0.3919 0.4627 0.3928 0.122 Uiso 1 1 calc R . . . .
C157 C 0.39250(13) 0.3708(6) 0.4287(2) 0.096(2) Uani 1 1 d . . . . .
H157 H 0.4009 0.4061 0.4493 0.116 Uiso 1 1 calc R . . . .
C158 C 0.40700(16) 0.2147(8) 0.5555(3) 0.129(4) Uani 1 1 d . . . . .
H158 H 0.3964 0.2540 0.5550 0.155 Uiso 1 1 calc R . . . .
C159 C 0.39171(16) 0.1438(6) 0.6583(3) 0.107(3) Uani 1 1 d . . . . .
H159 H 0.4037 0.1822 0.6662 0.129 Uiso 1 1 calc R . . . .
C160 C 0.38086(17) 0.1385(6) 0.6769(3) 0.115(3) Uani 1 1 d . . . . .
H160 H 0.3854 0.1744 0.6978 0.138 Uiso 1 1 calc R . . . .
C161 C 0.36349(13) 0.0849(5) 0.6683(2) 0.094(2) Uani 1 1 d . . . . .
H161 H 0.3563 0.0834 0.6825 0.113 Uiso 1 1 calc R . . . .
C162 C 0.33641(11) -0.1074(4) 0.60956(15) 0.0630(15) Uani 1 1 d . . . . .
H162 H 0.3476 -0.1248 0.6044 0.076 Uiso 1 1 calc R . . . .
C163 C 0.30983(10) -0.3261(4) 0.58823(16) 0.0597(15) Uani 1 1 d . . . . .
H163 H 0.3036 -0.3255 0.6040 0.072 Uiso 1 1 calc R . . . .
C164 C 0.31072(10) -0.4032(4) 0.57200(15) 0.0610(15) Uani 1 1 d . . . . .
H164 H 0.3052 -0.4554 0.5769 0.073 Uiso 1 1 calc R . . . .
C165 C 0.31945(9) -0.4060(4) 0.54869(15) 0.0557(13) Uani 1 1 d . . . . .
H165 H 0.3206 -0.4608 0.5389 0.067 Uiso 1 1 calc R . . . .
C166 C 0.28097(9) -0.0710(4) 0.30721(15) 0.0561(14) Uani 1 1 d . . . . .
H166 H 0.2715 -0.1138 0.3082 0.067 Uiso 1 1 calc R . . . .
C167 C 0.27485(9) -0.0203(4) 0.27573(15) 0.0604(15) Uani 1 1 d . . . . .
H167 H 0.2612 -0.0290 0.2554 0.072 Uiso 1 1 calc R . . . .
C168 C 0.28867(9) 0.0420(4) 0.27435(14) 0.0542(13) Uani 1 1 d . . . . .
H168 H 0.2845 0.0752 0.2529 0.065 Uiso 1 1 calc R . . . .
O1 O 0.31737(9) 0.4136(4) 0.29773(14) 0.0945(16) Uani 1 1 d . . . . .
C169 C 0.30913(11) 0.3797(4) 0.32066(19) 0.0725(17) Uani 1 1 d . . . . .
H16A H 0.3116 0.4216 0.3403 0.087 Uiso 1 1 calc R . . . .
H16B H 0.3160 0.3231 0.3315 0.087 Uiso 1 1 calc R . . . .
C170 C 0.28639(15) 0.3679(9) 0.2969(3) 0.139(4) Uani 1 1 d . . . . .
H17A H 0.2783 0.4205 0.2973 0.167 Uiso 1 1 calc R . . . .
H17B H 0.2809 0.3165 0.3045 0.167 Uiso 1 1 calc R . . . .
C171 C 0.28414(14) 0.3542(8) 0.2608(3) 0.121(3) Uani 1 1 d . . . . .
H17C H 0.2721 0.3895 0.2426 0.145 Uiso 1 1 calc R . . . .
H17D H 0.2814 0.2916 0.2538 0.145 Uiso 1 1 calc R . . . .
C172 C 0.30458(11) 0.3825(6) 0.2630(2) 0.089(2) Uani 1 1 d . . . . .
H17E H 0.3117 0.3325 0.2579 0.106 Uiso 1 1 calc R . . . .
H17F H 0.3021 0.4293 0.2451 0.106 Uiso 1 1 calc R . . . .
O2 O 0.31069(15) -0.0443(5) 0.4882(3) 0.126(2) Uani 1 1 d . . . . .
C173 C 0.2905(2) -0.0697(8) 0.4728(3) 0.125(3) Uani 1 1 d . . . . .
H17G H 0.2893 -0.1307 0.4638 0.150 Uiso 1 1 calc R . . . .
H17H H 0.2817 -0.0311 0.4520 0.150 Uiso 1 1 calc R . . . .
C174 C 0.28324(16) -0.0646(6) 0.4998(3) 0.108(3) Uani 1 1 d . . . . .
H17I H 0.2865 -0.1198 0.5139 0.129 Uiso 1 1 calc R . . . .
H17J H 0.2676 -0.0546 0.4882 0.129 Uiso 1 1 calc R . . . .
C175 C 0.29472(17) 0.0090(7) 0.5234(3) 0.110(3) Uani 1 1 d . . . . .
H17K H 0.2991 -0.0037 0.5491 0.132 Uiso 1 1 calc R . . . .
H17L H 0.2862 0.0638 0.5160 0.132 Uiso 1 1 calc R . . . .
C176 C 0.3144(2) 0.0129(10) 0.5159(4) 0.153(5) Uani 1 1 d . . . . .
H17M H 0.3163 0.0732 0.5091 0.183 Uiso 1 1 calc R . . . .
H17N H 0.3277 -0.0040 0.5380 0.183 Uiso 1 1 calc R . . . .
O3 O 0.35156(10) -0.1617(4) 0.33082(15) 0.1008(17) Uani 1 1 d . . . . .
C177 C 0.3345(2) -0.1813(10) 0.2960(3) 0.155(5) Uani 1 1 d . . . . .
H17O H 0.3361 -0.2414 0.2887 0.187 Uiso 1 1 calc R . . . .
H17P H 0.3205 -0.1776 0.2963 0.187 Uiso 1 1 calc R . . . .
C178 C 0.3351(3) -0.1200(9) 0.2715(4) 0.175(6) Uani 1 1 d . . . . .
H17Q H 0.3267 -0.0669 0.2701 0.210 Uiso 1 1 calc R . . . .
H17R H 0.3296 -0.1456 0.2470 0.210 Uiso 1 1 calc R . . . .
C179 C 0.3591(2) -0.0987(8) 0.2878(4) 0.155(6) Uani 1 1 d . . . . .
H17S H 0.3616 -0.0404 0.2801 0.186 Uiso 1 1 calc R . . . .
H17T H 0.3670 -0.1440 0.2818 0.186 Uiso 1 1 calc R . . . .
C180 C 0.3654(2) -0.1004(8) 0.3314(4) 0.155(5) Uani 1 1 d . . . . .
H18A H 0.3805 -0.1183 0.3469 0.186 Uiso 1 1 calc R . . . .
H18B H 0.3628 -0.0429 0.3397 0.186 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 101.7(3) . . ?
C1 S2 C2 102.0(3) . . ?
C22 S3 C23 99.1(4) . . ?
C22 S4 C25 98.2(4) . . ?
C42 S5 C43 97.9(3) . . ?
C42 S6 C45 99.2(3) . . ?
C11 N1 C10 117.4(5) . . ?
C15 N2 C16 116.9(4) . . ?
C30 N3 C31 122.6(4) . . ?
C35 N4 C36 104.19(9) . . ?
C51 N5 C50 113.1(4) . . ?
C64 N6 C65 104.15(10) . . ?
C114 N9 C115 103.70(10) . . ?
S2 C1 S1 114.1(3) . . ?
C5 C1 S1 107.4(4) . . ?
C5 C1 S2 109.8(4) . . ?
C3 C2 S2 114.5(5) . . ?
C4 C3 C2 112.3(6) . . ?
C3 C4 S1 112.7(5) . . ?
C6 C5 C1 121.4(5) . . ?
C69 C5 C1 120.0(5) . . ?
C69 C5 C6 118.5(5) . . ?
C7 C6 C5 121.3(5) . . ?
C6 C7 C8 120.2(5) . . ?
C6 C7 C70 118.3(5) . . ?
C70 C7 C8 121.5(5) . . ?
C9 C8 C7 119.9(5) . . ?
C84 C8 C7 122.8(5) . . ?
C84 C8 C9 117.3(5) . . ?
C10 C9 C8 121.7(5) . . ?
C9 C10 N1 119.6(5) . . ?
C9 C10 C82 119.3(5) . . ?
C82 C10 N1 121.1(5) . . ?
N1 C11 C12 124.5(6) . . ?
C13 C12 C11 122.1(5) . . ?
C53 C12 C11 118.9(5) . . ?
C53 C12 C13 119.1(5) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 C54 119.5(5) . . ?
C54 C14 C15 121.1(5) . . ?
N2 C15 C14 123.4(5) . . ?
C17 C16 N2 121.7(5) . . ?
C17 C16 C81 120.2(5) . . ?
C81 C16 N2 118.1(4) . . ?
C16 C17 C18 119.9(5) . . ?
C17 C18 C19 119.1(5) . . ?
C79 C18 C17 119.8(5) . . ?
C79 C18 C19 121.1(5) . . ?
C20 C19 C18 121.9(5) . . ?
C78 C19 C18 119.2(5) . . ?
C78 C19 C20 118.8(5) . . ?
C19 C20 C21 121.2(5) . . ?
C20 C21 C22 120.5(5) . . ?
C26 C21 C20 119.4(5) . . ?
C26 C21 C22 120.1(5) . . ?
S3 C22 S4 113.8(3) . . ?
C21 C22 S3 109.1(4) . . ?
C21 C22 S4 108.8(4) . . ?
C24 C23 S3 114.0(6) . . ?
C23 C24 C25 114.1(8) . . ?
C24 C25 S4 113.4(6) . . ?
C21 C26 C27 121.3(5) . . ?
C26 C27 C28 122.6(5) . . ?
C78 C27 C26 117.2(5) . . ?
C78 C27 C28 120.1(4) . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 C77 117.8(5) . . ?
C77 C28 C27 123.2(5) . . ?
C30 C29 C28 122.6(5) . . ?
C29 C30 N3 117.6(5) . . ?
C29 C30 C75 118.8(4) . . ?
C75 C30 N3 123.6(5) . . ?
N3 C31 C32 108.2(4) . . ?
C33 C32 C31 119.9(5) . . ?
C74 C32 C31 120.4(5) . . ?
C74 C32 C33 119.5(5) . . ?
C32 C33 C34 120.8(5) . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 C62 118.2(5) . . ?
C62 C34 C35 119.6(5) . . ?
N4 C35 C34 104.3(4) . . ?
N4 C36 C61 111.7(4) . . ?
C37 C36 N4 133.2(4) . . ?
C37 C36 C61 114.6(4) . . ?
C36 C37 C38 126.1(5) . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 C59 118.5(5) . . ?
C59 C38 C39 120.4(4) . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 C58 117.5(5) . . ?
C58 C39 C38 121.0(4) . . ?
C41 C40 C39 121.4(5) . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 C46 119.7(5) . . ?
C46 C41 C42 118.9(5) . . ?
S6 C42 S5 113.1(3) . . ?
C41 C42 S5 109.8(4) . . ?
C41 C42 S6 109.4(4) . . ?
C44 C43 S5 114.4(6) . . ?
C43 C44 C45 110.9(7) . . ?
C44 C45 S6 113.9(6) . . ?
C47 C46 C41 120.3(5) . . ?
C46 C47 C48 120.2(5) . . ?
C58 C47 C46 118.6(5) . . ?
C58 C47 C48 121.2(5) . . ?
C49 C48 C47 119.9(5) . . ?
C49 C48 C57 118.6(5) . . ?
C57 C48 C47 121.4(5) . . ?
C48 C49 C50 120.7(5) . . ?
C49 C50 N5 122.3(5) . . ?
C49 C50 C55 119.6(5) . . ?
C55 C50 N5 118.1(5) . . ?
N5 C51 C52 120.3(5) . . ?
C53 C52 C51 124.4(5) . . ?
C54 C52 C51 116.7(5) . . ?
C54 C52 C53 118.8(5) . . ?
C12 C53 C52 120.9(5) . . ?
C52 C54 C14 120.8(5) . . ?
C56 C55 C50 119.5(6) . . ?
C55 C56 C57 121.3(6) . . ?
C56 C57 C48 120.2(5) . . ?
C47 C58 C39 122.5(5) . . ?
C60 C59 C38 119.3(5) . . ?
C61 C60 C59 121.5(5) . . ?
C60 C61 C36 119.8(5) . . ?
C63 C62 C34 121.6(5) . . ?
C62 C63 C64 121.4(6) . . ?
C62 C63 C74 118.1(5) . . ?
C74 C63 C64 120.2(6) . . ?
N6 C64 C63 105.8(4) . . ?
N6 C65 C73 110.0(4) . . ?
C66 C65 N6 134.9(5) . . ?
C66 C65 C73 114.0(4) . . ?
C65 C66 C67 126.1(5) . . ?
C66 C67 C68 120.4(5) . . ?
C66 C67 C71 120.2(5) . . ?
C71 C67 C68 119.4(5) . . ?
C69 C68 C67 119.3(5) . . ?
C70 C68 C67 121.9(5) . . ?
C70 C68 C69 118.7(5) . . ?
C5 C69 C68 121.1(5) . . ?
C68 C70 C7 122.1(5) . . ?
C67 C71 C72 117.5(6) . . ?
C73 C72 C71 122.2(6) . . ?
C72 C73 C65 119.8(5) . . ?
C32 C74 C63 121.6(5) . . ?
C30 C75 C76 118.2(5) . . ?
C77 C76 C75 123.3(5) . . ?
C76 C77 C28 119.4(5) . . ?
C19 C78 C27 122.1(5) . . ?
C18 C79 C80 120.0(5) . . ?
C81 C80 C79 120.6(5) . . ?
C80 C81 C16 119.3(5) . . ?
C83 C82 C10 120.3(6) . . ?
C82 C83 C84 120.2(6) . . ?
C8 C84 C83 121.2(6) . . ?
C88 S7 C85 97.0(3) . . ?
C86 S8 C85 98.3(3) . . ?
C107 S9 C106 100.8(3) . . ?
C109 S10 C106 100.7(3) . . ?
C126 S11 C127 97.3(7) . . ?
C129 S12 C126 96.0(8) . . ?
C95 N7 C94 114.8(4) . . ?
C100 N8 C99 107.9(3) . . ?
C119 N10 C120 103.83(10) . . ?
C135 N11 C134 118.4(5) . . ?
C148 N12 C149 103.76(10) . . ?
S8 C85 S7 113.9(3) . . ?
C89 C85 S7 109.8(4) . . ?
C89 C85 S8 108.6(4) . . ?
C87 C86 S8 115.3(5) . . ?
C88 C87 C86 113.1(5) . . ?
C87 C88 S7 114.6(4) . . ?
C90 C89 C85 119.3(5) . . ?
C90 C89 C153 120.1(5) . . ?
C153 C89 C85 120.5(4) . . ?
C89 C90 C91 120.0(5) . . ?
C90 C91 C92 119.8(4) . . ?
C154 C91 C90 118.2(5) . . ?
C154 C91 C92 121.9(4) . . ?
C93 C92 C91 118.4(4) . . ?
C168 C92 C91 122.9(5) . . ?
C168 C92 C93 118.7(5) . . ?
C94 C93 C92 121.1(5) . . ?
C93 C94 N7 120.3(4) . . ?
C93 C94 C166 119.7(5) . . ?
C166 C94 N7 119.9(4) . . ?
N7 C95 C96 124.0(5) . . ?
C97 C96 C95 123.9(5) . . ?
C138 C96 C95 116.9(4) . . ?
C138 C96 C97 119.2(5) . . ?
C98 C97 C96 120.3(5) . . ?
C97 C98 C99 116.2(5) . . ?
C137 C98 C97 120.2(5) . . ?
C137 C98 C99 123.6(5) . . ?
N8 C99 C98 117.0(4) . . ?
N8 C100 C101 126.4(4) . . ?
N8 C100 C165 118.2(5) . . ?
C101 C100 C165 114.6(4) . . ?
C100 C101 C102 124.0(5) . . ?
C101 C102 C103 117.2(5) . . ?
C163 C102 C101 118.5(5) . . ?
C163 C102 C103 124.3(5) . . ?
C104 C103 C102 120.6(6) . . ?
C162 C103 C102 120.1(5) . . ?
C162 C103 C104 119.2(5) . . ?
C105 C104 C103 119.9(6) . . ?
C104 C105 C106 121.4(6) . . ?
C110 C105 C104 119.7(6) . . ?
C110 C105 C106 118.9(6) . . ?
S10 C106 S9 113.8(3) . . ?
C105 C106 S9 108.4(5) . . ?
C105 C106 S10 104.8(5) . . ?
C108 C107 S9 113.0(5) . . ?
C107 C108 C109 111.7(6) . . ?
C108 C109 S10 115.0(6) . . ?
C105 C110 C111 121.9(6) . . ?
C110 C111 C112 121.1(6) . . ?
C162 C111 C110 117.4(6) . . ?
C162 C111 C112 121.4(6) . . ?
C113 C112 C111 122.1(6) . . ?
C113 C112 C161 119.4(7) . . ?
C161 C112 C111 118.5(8) . . ?
C112 C113 C114 122.3(7) . . ?
N9 C114 C159 127.2(7) . . ?
C113 C114 N9 116.1(7) . . ?
C113 C114 C159 116.6(8) . . ?
N9 C115 C116 98.0(6) . . ?
C117 C116 C115 123.3(12) . . ?
C158 C116 C115 119.4(12) . . ?
C158 C116 C117 117.3(13) . . ?
C116 C117 C118 125.7(12) . . ?
C117 C118 C119 116.8(13) . . ?
C117 C118 C146 116.8(9) . . ?
C146 C118 C119 126.2(13) . . ?
N10 C119 C118 104.2(7) . . ?
N10 C120 C145 113.4(6) . . ?
C121 C120 N10 127.5(5) . . ?
C121 C120 C145 118.9(5) . . ?
C120 C121 C122 123.1(6) . . ?
C121 C122 C123 120.7(6) . . ?
C143 C122 C121 118.3(7) . . ?
C143 C122 C123 120.9(6) . . ?
C124 C123 C122 120.1(6) . . ?
C124 C123 C142 118.1(6) . . ?
C142 C123 C122 121.8(6) . . ?
C123 C124 C125 120.7(7) . . ?
C124 C125 C126 121.6(8) . . ?
C130 C125 C124 118.6(7) . . ?
C130 C125 C126 119.8(8) . . ?
S11 C126 S12 113.9(5) . . ?
C125 C126 S11 109.3(7) . . ?
C125 C126 S12 103.5(9) . . ?
C128 C127 S11 113.2(9) . . ?
C127 C128 C129 120.4(13) . . ?
C128 C129 S12 112.1(9) . . ?
C131 C130 C125 121.3(7) . . ?
C130 C131 C132 119.9(6) . . ?
C130 C131 C142 120.3(6) . . ?
C142 C131 C132 119.8(6) . . ?
C133 C132 C131 119.7(6) . . ?
C133 C132 C141 118.4(6) . . ?
C141 C132 C131 121.9(6) . . ?
C132 C133 C134 121.5(6) . . ?
C133 C134 N11 123.5(5) . . ?
C133 C134 C139 118.6(5) . . ?
C139 C134 N11 117.9(5) . . ?
N11 C135 C136 121.8(5) . . ?
C137 C136 C135 120.6(5) . . ?
C137 C136 C138 118.6(5) . . ?
C138 C136 C135 120.8(5) . . ?
C98 C137 C136 120.6(5) . . ?
C96 C138 C136 121.2(5) . . ?
C140 C139 C134 120.3(6) . . ?
C139 C140 C141 119.3(6) . . ?
C140 C141 C132 121.8(7) . . ?
C131 C142 C123 121.0(6) . . ?
C122 C143 C144 119.6(8) . . ?
C145 C144 C143 122.0(7) . . ?
C144 C145 C120 117.9(6) . . ?
C147 C146 C118 115.5(10) . . ?
C146 C147 C148 114.5(8) . . ?
C158 C147 C146 121.3(9) . . ?
C158 C147 C148 124.1(8) . . ?
N12 C148 C147 94.3(5) . . ?
N12 C149 C150 114.8(5) . . ?
C157 C149 N12 133.7(6) . . ?
C157 C149 C150 111.4(5) . . ?
C151 C150 C149 125.4(6) . . ?
C150 C151 C152 120.7(5) . . ?
C150 C151 C155 118.2(6) . . ?
C155 C151 C152 121.1(5) . . ?
C153 C152 C151 120.7(5) . . ?
C154 C152 C151 120.8(5) . . ?
C154 C152 C153 118.5(5) . . ?
C152 C153 C89 120.5(5) . . ?
C152 C154 C91 122.6(5) . . ?
C156 C155 C151 120.0(7) . . ?
C155 C156 C157 120.0(7) . . ?
C149 C157 C156 124.9(7) . . ?
C116 C158 C147 123.0(11) . . ?
C160 C159 C114 120.1(9) . . ?
C159 C160 C161 124.9(10) . . ?
C160 C161 C112 116.7(9) . . ?
C103 C162 C111 121.7(6) . . ?
C164 C163 C102 120.5(5) . . ?
C163 C164 C165 121.1(5) . . ?
C164 C165 C100 121.0(5) . . ?
C94 C166 C167 119.4(5) . . ?
C168 C167 C166 120.2(5) . . ?
C167 C168 C92 120.8(5) . . ?
C172 O1 C169 108.0(5) . . ?
O1 C169 C170 104.7(6) . . ?
C169 C170 C171 105.9(7) . . ?
C170 C171 C172 105.5(7) . . ?
O1 C172 C171 107.7(6) . . ?
C173 O2 C176 109.7(9) . . ?
O2 C173 C174 107.4(9) . . ?
C173 C174 C175 106.3(9) . . ?
C174 C175 C176 99.1(8) . . ?
O2 C176 C175 107.9(9) . . ?
C180 O3 C177 115.1(10) . . ?
C178 C177 O3 107.8(14) . . ?
C177 C178 C179 103.0(13) . . ?
C178 C179 C180 98.9(9) . . ?
O3 C180 C179 100.0(11) . . ?
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
S1 C1 1.808(6) . ?
S1 C4 1.818(6) . ?
S2 C1 1.799(6) . ?
S2 C2 1.803(7) . ?
S3 C22 1.797(6) . ?
S3 C23 1.809(7) . ?
S4 C22 1.804(7) . ?
S4 C25 1.820(8) . ?
S5 C42 1.807(6) . ?
S5 C43 1.821(8) . ?
S6 C42 1.805(6) . ?
S6 C45 1.817(7) . ?
N1 C10 1.422(7) . ?
N1 C11 1.222(7) . ?
N2 C15 1.285(7) . ?
N2 C16 1.420(6) . ?
N3 C30 1.3997(10) . ?
N3 C31 1.447(7) . ?
N4 C35 1.3969(10) . ?
N4 C36 1.3984(7) . ?
N5 C50 1.406(6) . ?
N5 C51 1.3977(10) . ?
N6 C64 1.3970(10) . ?
N6 C65 1.3975(10) . ?
N9 C114 1.3994(10) . ?
N9 C115 1.3995(10) . ?
C1 C5 1.494(7) . ?
C2 C3 1.528(10) . ?
C3 C4 1.515(10) . ?
C5 C6 1.403(8) . ?
C5 C69 1.391(7) . ?
C6 C7 1.388(7) . ?
C7 C8 1.482(8) . ?
C7 C70 1.397(7) . ?
C8 C9 1.411(8) . ?
C8 C84 1.376(8) . ?
C9 C10 1.371(8) . ?
C10 C82 1.380(8) . ?
C11 C12 1.484(8) . ?
C12 C13 1.392(8) . ?
C12 C53 1.394(8) . ?
C13 C14 1.371(7) . ?
C14 C15 1.459(8) . ?
C14 C54 1.402(7) . ?
C16 C17 1.376(7) . ?
C16 C81 1.412(7) . ?
C17 C18 1.391(7) . ?
C18 C19 1.508(7) . ?
C18 C79 1.382(8) . ?
C19 C20 1.380(7) . ?
C19 C78 1.377(7) . ?
C20 C21 1.381(8) . ?
C21 C22 1.535(7) . ?
C21 C26 1.381(8) . ?
C23 C24 1.508(12) . ?
C24 C25 1.506(12) . ?
C26 C27 1.400(7) . ?
C27 C28 1.468(7) . ?
C27 C78 1.400(7) . ?
C28 C29 1.394(7) . ?
C28 C77 1.412(7) . ?
C29 C30 1.390(7) . ?
C30 C75 1.393(7) . ?
C31 C32 1.514(7) . ?
C32 C33 1.389(7) . ?
C32 C74 1.376(7) . ?
C33 C34 1.395(8) . ?
C34 C35 1.658(7) . ?
C34 C62 1.400(8) . ?
C36 C37 1.338(7) . ?
C36 C61 1.515(7) . ?
C37 C38 1.388(7) . ?
C38 C39 1.468(7) . ?
C38 C59 1.409(7) . ?
C39 C40 1.402(7) . ?
C39 C58 1.401(7) . ?
C40 C41 1.386(7) . ?
C41 C42 1.494(7) . ?
C41 C46 1.403(7) . ?
C43 C44 1.477(12) . ?
C44 C45 1.518(12) . ?
C46 C47 1.398(7) . ?
C47 C48 1.487(7) . ?
C47 C58 1.391(7) . ?
C48 C49 1.390(7) . ?
C48 C57 1.393(8) . ?
C49 C50 1.391(7) . ?
C50 C55 1.399(8) . ?
C51 C52 1.430(7) . ?
C52 C53 1.398(7) . ?
C52 C54 1.383(7) . ?
C55 C56 1.358(9) . ?
C56 C57 1.388(9) . ?
C59 C60 1.393(8) . ?
C60 C61 1.367(8) . ?
C62 C63 1.391(8) . ?
C63 C64 1.649(8) . ?
C63 C74 1.392(8) . ?
C65 C66 1.314(7) . ?
C65 C73 1.524(8) . ?
C66 C67 1.388(7) . ?
C67 C68 1.499(7) . ?
C67 C71 1.394(8) . ?
C68 C69 1.403(7) . ?
C68 C70 1.368(8) . ?
C71 C72 1.396(8) . ?
C72 C73 1.361(9) . ?
C75 C76 1.400(7) . ?
C76 C77 1.352(8) . ?
C79 C80 1.398(7) . ?
C80 C81 1.362(7) . ?
C82 C83 1.372(8) . ?
C83 C84 1.385(8) . ?
S7 C85 1.822(5) . ?
S7 C88 1.811(6) . ?
S8 C85 1.799(5) . ?
S8 C86 1.795(6) . ?
S9 C106 1.838(6) . ?
S9 C107 1.802(7) . ?
S10 C106 1.777(7) . ?
S10 C109 1.765(8) . ?
S11 C126 1.749(11) . ?
S11 C127 1.790(12) . ?
S12 C126 1.868(14) . ?
S12 C129 1.851(14) . ?
N7 C94 1.418(6) . ?
N7 C95 1.267(6) . ?
N8 C99 1.3957(10) . ?
N8 C100 1.328(6) . ?
N10 C119 1.3988(10) . ?
N10 C120 1.3986(10) . ?
N11 C134 1.402(7) . ?
N11 C135 1.280(7) . ?
N12 C148 1.3987(10) . ?
N12 C149 1.4001(10) . ?
C85 C89 1.504(7) . ?
C86 C87 1.517(9) . ?
C87 C88 1.504(9) . ?
C89 C90 1.388(7) . ?
C89 C153 1.394(7) . ?
C90 C91 1.408(7) . ?
C91 C92 1.487(7) . ?
C91 C154 1.384(7) . ?
C92 C93 1.408(7) . ?
C92 C168 1.383(7) . ?
C93 C94 1.383(7) . ?
C94 C166 1.388(7) . ?
C95 C96 1.460(7) . ?
C96 C97 1.397(7) . ?
C96 C138 1.385(7) . ?
C97 C98 1.390(7) . ?
C98 C99 1.509(7) . ?
C98 C137 1.385(7) . ?
C100 C101 1.396(7) . ?
C100 C165 1.460(7) . ?
C101 C102 1.396(7) . ?
C102 C103 1.512(8) . ?
C102 C163 1.389(8) . ?
C103 C104 1.391(8) . ?
C103 C162 1.379(8) . ?
C104 C105 1.380(8) . ?
C105 C106 1.521(9) . ?
C105 C110 1.367(9) . ?
C107 C108 1.525(10) . ?
C108 C109 1.547(11) . ?
C110 C111 1.391(9) . ?
C111 C112 1.494(10) . ?
C111 C162 1.386(8) . ?
C112 C113 1.386(10) . ?
C112 C161 1.428(10) . ?
C113 C114 1.393(9) . ?
C114 C159 1.436(12) . ?
C115 C116 1.648(16) . ?
C116 C117 1.349(16) . ?
C116 C158 1.334(14) . ?
C117 C118 1.359(16) . ?
C118 C119 1.665(12) . ?
C118 C146 1.463(15) . ?
C120 C121 1.338(9) . ?
C120 C145 1.438(9) . ?
C121 C122 1.379(9) . ?
C122 C123 1.504(9) . ?
C122 C143 1.377(9) . ?
C123 C124 1.387(10) . ?
C123 C142 1.411(9) . ?
C124 C125 1.406(11) . ?
C125 C126 1.541(13) . ?
C125 C130 1.387(10) . ?
C127 C128 1.475(18) . ?
C128 C129 1.536(19) . ?
C130 C131 1.361(9) . ?
C131 C132 1.494(9) . ?
C131 C142 1.365(9) . ?
C132 C133 1.376(8) . ?
C132 C141 1.381(9) . ?
C133 C134 1.385(8) . ?
C134 C139 1.404(8) . ?
C135 C136 1.451(7) . ?
C136 C137 1.394(7) . ?
C136 C138 1.406(7) . ?
C139 C140 1.378(9) . ?
C140 C141 1.376(10) . ?
C143 C144 1.392(11) . ?
C144 C145 1.352(10) . ?
C146 C147 1.418(12) . ?
C147 C148 1.760(12) . ?
C147 C158 1.352(12) . ?
C149 C150 1.465(8) . ?
C149 C157 1.381(11) . ?
C150 C151 1.369(8) . ?
C151 C152 1.483(7) . ?
C151 C155 1.383(9) . ?
C152 C153 1.388(7) . ?
C152 C154 1.381(7) . ?
C155 C156 1.382(10) . ?
C156 C157 1.391(11) . ?
C159 C160 1.326(13) . ?
C160 C161 1.372(13) . ?
C163 C164 1.373(8) . ?
C164 C165 1.378(8) . ?
C166 C167 1.409(8) . ?
C167 C168 1.382(8) . ?
O1 C169 1.433(8) . ?
O1 C172 1.386(8) . ?
C169 C170 1.448(11) . ?
C170 C171 1.461(12) . ?
C171 C172 1.466(11) . ?
O2 C173 1.317(12) . ?
O2 C176 1.373(14) . ?
C173 C174 1.448(13) . ?
C174 C175 1.462(13) . ?
C175 C176 1.564(15) . ?
O3 C177 1.421(12) . ?
O3 C180 1.343(12) . ?
C177 C178 1.403(17) . ?
C178 C179 1.533(19) . ?
C179 C180 1.664(17) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.739 -0.210 5154.7 801.9 ?
2 0.181 0.325 0.343 7.4 0.0 ?
3 0.181 0.675 0.843 7.4 0.0 ?
4 0.231 0.165 0.269 177.8 33.0 ?
5 0.231 0.835 0.769 177.8 33.0 ?
6 0.250 0.250 0.000 413.1 79.7 ?
7 0.250 -0.250 0.500 413.1 79.7 ?
8 0.269 0.335 0.731 177.8 32.3 ?
9 0.269 0.665 0.231 177.8 32.3 ?
10 0.319 0.175 0.657 7.4 0.0 ?
11 0.319 0.825 0.157 7.4 0.0 ?
12 0.500 -0.244 -0.787 5154.7 801.9 ?
13 0.681 0.175 0.843 7.4 0.0 ?
14 0.681 0.825 0.343 7.4 0.0 ?
15 0.731 0.335 0.769 177.8 33.0 ?
16 0.731 0.665 0.269 177.8 33.0 ?
17 0.750 0.750 0.000 413.1 79.6 ?
18 0.750 0.250 0.500 413.1 79.6 ?
19 0.769 0.165 0.231 177.8 32.3 ?
20 0.769 0.835 0.731 177.8 32.2 ?
21 0.819 0.325 0.157 7.4 0.0 ?
22 0.819 0.675 0.657 7.4 0.0 ?
