#------------------------------------------------------------------------------
#$Date: 2022-08-03 00:56:14 +0300 (Wed, 03 Aug 2022) $
#$Revision: 277042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130461.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_7130461
loop_
_publ_author_name
'Luo, Jinwen'
'Guo, Yunlong'
'Li, Ping'
'Sue, Andrew C.-H.'
'Cheng, Chuyang'
_publ_section_title
;
 Dynamic combinatorial libraries of a dimercapto-pillar[5]arene.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8646
_journal_page_last               8649
_journal_paper_doi               10.1039/d2cc02752f
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety
'C129 H133 O24 S6, 2(C4 H8 O), 3(C3 H6 O), 1.5[tetrahydrofuran], 2[C3H6O], 0.5[Tetrahydrofuran]'
_chemical_formula_sum            'C160 H194 O33 S6'
_chemical_formula_weight         2837.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-25 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.883(2)
_cell_angle_beta                 93.032(2)
_cell_angle_gamma                103.195(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3614(6)
_cell_length_b                   23.4929(13)
_cell_length_c                   27.5134(14)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      26.261
_cell_measurement_theta_min      2.257
_cell_volume                     7653.4(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            72725
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.920
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9516.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1671
_refine_ls_number_reflns         26604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0559P)²+5.3946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17028
_reflns_number_total             26604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02752f2.cif
_cod_data_source_block           mo_ccy_ljw_44_6_180k_0m_a
_cod_database_code               7130461
_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   0.986
_shelx_estimated_absorpt_t_min   0.964
_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
2. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C01J(H01B,H01F), C01W(H01G,H01H), C02H(H02A,H02B), C02Y(H02C,
 H02D), C02C(H02E,H02F), C02G(H02G,H02H), C03Y(H03D,H03E), C03K(H03P,H03Q),
 C03R(H03Z,HB), C04N(H11,HG), C04P(H15,HH), C04R(H12,HI), C04V(H13,HN),
 C04Y(H16,HQ), C04F(H17,HV), C026(H02I,H02L), C027(H02M,H02N), C028(H02O,H02Q),
 C034(H4,H24), C037(H5,H25), C042(H04,H26), C045(H18,H31), C046(H14,H32)
3.b Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E), C01L(H01L), C01N(H01N),
 C01O(H01O), C01S(H01S), C01V(H01V), C02J(H02J), C02K(H02K), C02P(H02P),
 C02R(H02R), C02T(H02T), C02V(H02V), C03D(H03L), C03E(H03M), C03F(H03N),
 C03I(H03O), C03N(H03R), C03T(H03), C03X(H3), C019(H019), C020(H020),
 C024(H024), C025(H025), C029(H029), C038(H038), C039(H039)
3.c Idealised Me refined as rotating group:
 C03W(H03A,H03B,H03C), C03Z(H03F,H03G,H03H), C03C(H03I,H03J,H03K), C03O(H03S,
 H03T,H03U), C03P(H03V,H03W,H03X), C03Q(H03Y,H,HA), C03U(H1,HC,HD), C03V(H2,HE,
 HF), C04J(H04A,H04B,H04C), C04M(H04D,H04E,H04F), C04Q(H04G,H04H,H04I),
 C04S(H22,HJ,HK), C04T(H20,HL,HM), C04U(H04J,H04K,H04L), C04W(H04M,H04N,H04O),
 C04X(H21,HO,HP), C04Z(H19,HR,HS), C04A(H04P,H04Q,H04R), C04B(H04S,H04T,H04U),
 C04C(H04V,H04W,H04X), C04E(H23,HT,HU), C04G(H04Y,HW,HX), C04H(H04Z,HY,HZ),
 C043(H6,H27,H28), C044(H7,H29,H30), C047(H8,H33,H34), C048(H9,H35,H36),
 C049(H10,H37,H38), C050(H05A,H05B,H05C), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S001 S 0.56342(7) 0.11255(3) 0.74001(3) 0.03338(19) Uani 1 1 d . . . . .
S002 S 0.62632(7) 0.14349(4) 0.67931(3) 0.03393(19) Uani 1 1 d . . . . .
S003 S 0.66473(7) 0.34741(4) 0.90054(3) 0.0362(2) Uani 1 1 d . . . . .
S004 S 0.51487(8) 0.37019(4) 0.89599(3) 0.0387(2) Uani 1 1 d . . . . .
S005 S 0.33288(7) 0.32660(4) 0.64860(3) 0.0382(2) Uani 1 1 d . . . . .
S006 S 0.44198(7) 0.40702(4) 0.67470(3) 0.0378(2) Uani 1 1 d . . . . .
O007 O 0.44540(19) 0.14088(9) 0.92597(8) 0.0369(5) Uani 1 1 d . . . . .
O008 O 1.13530(18) 0.10983(9) 0.78365(8) 0.0385(5) Uani 1 1 d . . . . .
O00D O 0.02674(19) 0.21587(10) 0.51892(8) 0.0430(6) Uani 1 1 d . . . . .
O00E O 1.11322(19) 0.28276(10) 0.92831(8) 0.0415(6) Uani 1 1 d . . . . .
O00F O 0.86533(18) -0.08934(10) 0.83335(8) 0.0432(6) Uani 1 1 d . . . . .
O00G O 0.92422(18) 0.26781(11) 0.73878(8) 0.0442(6) Uani 1 1 d . . . . .
O00H O 0.5959(2) 0.72333(10) 0.96306(8) 0.0441(6) Uani 1 1 d . . . . .
O00I O 0.7511(2) 0.36706(10) 0.60207(9) 0.0499(6) Uani 1 1 d . . . . .
O00J O 0.1040(2) 0.01000(10) 0.42003(9) 0.0464(6) Uani 1 1 d . . . . .
O00A O 0.4734(2) -0.06928(9) 0.81195(8) 0.0436(6) Uani 1 1 d . . . . .
O00B O 0.67239(17) 0.01646(10) 0.98843(8) 0.0392(5) Uani 1 1 d . . . . .
O00C O 1.0850(2) 0.08885(9) 0.97898(8) 0.0401(6) Uani 1 1 d . . . . .
O01P O 0.8882(3) 0.19299(15) 0.99862(11) 0.0811(10) Uani 1 1 d . . . . .
C03W C 0.1893(3) 0.01786(15) 0.61593(14) 0.0484(9) Uani 1 1 d . . . . .
H03A H 0.2250 0.0095 0.5856 0.073 Uiso 1 1 calc R U . . .
H03B H 0.1086 0.0013 0.6096 0.073 Uiso 1 1 calc R U . . .
H03C H 0.2193 -0.0002 0.6418 0.073 Uiso 1 1 calc R U . . .
O040 O 0.3211(4) 0.35849(17) 0.50363(15) 0.1106(13) Uani 1 1 d . . . . .
O00S O 0.1615(2) 0.65215(13) 0.87720(10) 0.0618(7) Uani 1 1 d . . . . .
O00T O 0.7992(2) 0.50299(13) 0.81283(9) 0.0694(8) Uani 1 1 d . . . . .
C00U C 0.6408(2) 0.28067(13) 0.85611(10) 0.0271(7) Uani 1 1 d . . . . .
C00V C 0.5473(2) 0.23498(13) 0.85741(11) 0.0286(7) Uani 1 1 d . . . . .
H00A H 0.5533 0.2232 0.8903 0.034 Uiso 1 1 calc R U . . .
H00B H 0.4817 0.2525 0.8563 0.034 Uiso 1 1 calc R U . . .
C00W C 0.5951(2) 0.24967(13) 0.65741(11) 0.0288(7) Uani 1 1 d . . . . .
C00X C 0.5950(2) 0.17745(13) 0.78637(11) 0.0269(7) Uani 1 1 d . . . . .
O00R O 0.6389(2) 0.31814(11) 0.41844(10) 0.0627(8) Uani 1 1 d . . . . .
O00Q O 0.1596(2) 0.43719(13) 0.80302(10) 0.0667(8) Uani 1 1 d . . . . .
O00P O 0.4626(3) 0.75107(12) 0.78967(9) 0.0606(7) Uani 1 1 d . . . . .
O00O O 0.2303(2) 0.23611(11) 0.37557(9) 0.0603(7) Uani 1 1 d . . . . .
O00M O 0.4732(2) 0.07798(11) 0.35177(9) 0.0552(7) Uani 1 1 d . . . . .
O00L O 0.7541(2) 0.15003(11) 0.49146(9) 0.0505(6) Uani 1 1 d . . . . .
O00N O 0.6919(2) 0.60232(10) 0.65349(10) 0.0579(7) Uani 1 1 d . . . . .
O00K O 0.3305(2) 0.52114(10) 0.99754(9) 0.0530(7) Uani 1 1 d . . . . .
C010 C 0.8856(2) -0.02666(12) 0.91003(11) 0.0271(7) Uani 1 1 d . . . . .
C011 C 0.3631(2) 0.21889(13) 0.66759(10) 0.0283(7) Uani 1 1 d . . . . .
C012 C 0.4680(3) 0.40317(13) 0.73839(11) 0.0312(7) Uani 1 1 d . . . . .
C014 C 1.1514(2) 0.15476(13) 0.86720(11) 0.0277(7) Uani 1 1 d . . . . .
O009 O 0.21100(18) 0.08061(9) 0.63174(8) 0.0370(5) Uani 1 1 d . . . . .
C00Y C 0.4883(2) -0.00957(13) 0.88968(11) 0.0276(7) Uani 1 1 d . . . . .
C00Z C 0.4677(3) -0.01557(13) 0.83862(11) 0.0300(7) Uani 1 1 d . . . . .
C01A C 0.4796(2) 0.04237(13) 0.91909(11) 0.0297(7) Uani 1 1 d . . . . .
H01A H 0.4911 0.0465 0.9540 0.036 Uiso 1 1 calc R U . . .
C01B C 0.7238(3) -0.00993(13) 0.95071(11) 0.0306(7) Uani 1 1 d . . . . .
C01C C 0.8380(3) 0.00025(13) 0.94963(11) 0.0306(7) Uani 1 1 d . . . . .
H01C H 0.8853 0.0260 0.9763 0.037 Uiso 1 1 calc R U . . .
C01D C 1.0571(2) 0.24255(13) 0.79556(11) 0.0308(7) Uani 1 1 d . . . . .
H01D H 1.0858 0.2219 0.7687 0.037 Uiso 1 1 calc R U . . .
C01E C 1.1399(2) 0.14982(13) 0.91654(11) 0.0304(7) Uani 1 1 d . . . . .
H01E H 1.1623 0.1844 0.9411 0.036 Uiso 1 1 calc R U . . .
C01F C 1.1024(2) 0.24552(13) 0.84303(11) 0.0272(7) Uani 1 1 d . . . . .
C01G C 0.6523(2) -0.04822(13) 0.91262(11) 0.0288(7) Uani 1 1 d . . . . .
C01H C 0.5763(3) 0.40882(13) 0.75943(11) 0.0321(7) Uani 1 1 d . . . . .
C01I C 1.0631(2) 0.04457(13) 0.89518(11) 0.0276(7) Uani 1 1 d . . . . .
C01J C 0.4166(2) 0.13549(13) 0.82495(11) 0.0298(7) Uani 1 1 d . . . . .
H01B H 0.3641 0.1534 0.8445 0.036 Uiso 1 1 calc R U . . .
H01F H 0.3803 0.1205 0.7910 0.036 Uiso 1 1 calc R U . . .
C01K C 0.9234(2) 0.29748(13) 0.82452(11) 0.0290(7) Uani 1 1 d . . . . .
C01L C 0.9710(2) 0.30194(13) 0.87233(11) 0.0308(7) Uani 1 1 d . . . . .
H01L H 0.9418 0.3223 0.8991 0.037 Uiso 1 1 calc R U . . .
C01M C 0.4979(3) 0.38707(13) 0.83541(11) 0.0323(7) Uani 1 1 d . . . . .
C01N C 0.5273(3) 0.28787(14) 0.64995(11) 0.0328(7) Uani 1 1 d . . . . .
H01N H 0.5599 0.3249 0.6408 0.039 Uiso 1 1 calc R U . . .
C01O C 0.4415(2) 0.03039(13) 0.81819(11) 0.0300(7) Uani 1 1 d . . . . .
H01O H 0.4257 0.0254 0.7834 0.036 Uiso 1 1 calc R U . . .
C01Q C 0.8144(2) -0.06435(13) 0.87184(11) 0.0294(7) Uani 1 1 d . . . . .
C01R C 1.0968(2) 0.09578(13) 0.93071(11) 0.0292(7) Uani 1 1 d . . . . .
C01S C 0.5893(3) 0.40036(13) 0.80753(11) 0.0326(7) Uani 1 1 d . . . . .
H01S H 0.6621 0.4036 0.8223 0.039 Uiso 1 1 calc R U . . .
C01T C 1.1199(2) 0.10314(14) 0.83216(11) 0.0295(7) Uani 1 1 d . . . . .
C01U C 1.0603(2) 0.27725(13) 0.88175(11) 0.0297(7) Uani 1 1 d . . . . .
C01V C 0.6992(3) -0.07527(13) 0.87331(11) 0.0308(7) Uani 1 1 d . . . . .
H01V H 0.6519 -0.1017 0.8470 0.037 Uiso 1 1 calc R U . . .
C01W C 0.2390(2) 0.19988(14) 0.67199(11) 0.0316(7) Uani 1 1 d . . . . .
H01G H 0.2118 0.2348 0.6862 0.038 Uiso 1 1 calc R U . . .
H01H H 0.2252 0.1708 0.6948 0.038 Uiso 1 1 calc R U . . .
C01X C 0.1667(2) 0.11313(13) 0.60207(11) 0.0304(7) Uani 1 1 d . . . . .
C01Y C 0.5442(2) 0.19487(13) 0.66944(10) 0.0288(7) Uani 1 1 d . . . . .
C01Z C 0.0697(2) 0.12496(14) 0.52633(11) 0.0325(7) Uani 1 1 d . . . . .
C02H C 0.6788(3) 0.42492(14) 0.73157(12) 0.0359(8) Uani 1 1 d . . . . .
H02A H 0.7406 0.4112 0.7467 0.043 Uiso 1 1 calc R U . . .
H02B H 0.6620 0.4040 0.6969 0.043 Uiso 1 1 calc R U . . .
C02I C 0.2998(3) 0.64297(14) 0.93614(13) 0.0410(9) Uani 1 1 d . . . . .
C02J C 0.4084(3) 0.66062(14) 0.95830(12) 0.0382(8) Uani 1 1 d . . . . .
H02J H 0.4292 0.6419 0.9843 0.046 Uiso 1 1 calc R U . . .
C02K C 0.1274(2) 0.20661(14) 0.59444(11) 0.0319(7) Uani 1 1 d . . . . .
H02K H 0.1307 0.2467 0.6081 0.038 Uiso 1 1 calc R U . . .
C02L C 0.7160(3) 0.49108(14) 0.73201(11) 0.0329(7) Uani 1 1 d . . . . .
C02M C 0.2889(3) 0.49960(14) 0.94883(13) 0.0397(8) Uani 1 1 d . . . . .
C02N C 0.2654(3) 0.42739(14) 0.87325(12) 0.0372(8) Uani 1 1 d . . . . .
C02O C 0.7534(3) 0.20318(15) 0.52024(13) 0.0393(8) Uani 1 1 d . . . . .
C02P C 0.7419(3) 0.20962(15) 0.57054(13) 0.0389(8) Uani 1 1 d . . . . .
H02P H 0.7350 0.1762 0.5867 0.047 Uiso 1 1 calc R U . . .
C02Q C 0.1388(3) 0.06647(15) 0.40905(12) 0.0381(8) Uani 1 1 d . . . . .
C02R C 0.6916(3) 0.51571(14) 0.69176(12) 0.0365(8) Uani 1 1 d . . . . .
H02R H 0.6559 0.4902 0.6623 0.044 Uiso 1 1 calc R U . . .
C02S C 0.0948(3) 0.11046(15) 0.43468(11) 0.0376(8) Uani 1 1 d . . . . .
C02T C 0.2149(3) 0.07996(16) 0.37501(12) 0.0426(9) Uani 1 1 d . . . . .
H02T H 0.2453 0.0496 0.3583 0.051 Uiso 1 1 calc R U . . .
C02U C 0.6084(3) 0.75750(14) 0.84938(12) 0.0421(9) Uani 1 1 d . . . . .
C02V C 0.3065(3) 0.44735(14) 0.92236(13) 0.0400(8) Uani 1 1 d . . . . .
H02V H 0.3476 0.4248 0.9384 0.048 Uiso 1 1 calc R U . . .
C02W C 0.7177(3) 0.57669(14) 0.69280(12) 0.0398(8) Uani 1 1 d . . . . .
C02X C 0.2301(3) 0.53312(15) 0.92627(13) 0.0408(8) Uani 1 1 d . . . . .
C02Y C 0.0156(3) 0.09892(15) 0.47444(11) 0.0401(8) Uani 1 1 d . . . . .
H02C H -0.0489 0.1161 0.4682 0.048 Uiso 1 1 calc R U . . .
H02D H -0.0131 0.0555 0.4721 0.048 Uiso 1 1 calc R U . . .
C02Z C 0.2477(3) 0.13737(16) 0.36481(12) 0.0409(8) Uani 1 1 d . . . . .
C02A C 0.0755(2) 0.18378(14) 0.54731(11) 0.0325(7) Uani 1 1 d . . . . .
C02B C 0.7530(3) 0.31335(14) 0.57379(13) 0.0391(8) Uani 1 1 d . . . . .
C02C C 1.1948(2) 0.21493(13) 0.85280(12) 0.0311(7) Uani 1 1 d . . . . .
H02E H 1.2347 0.2100 0.8227 0.037 Uiso 1 1 calc R U . . .
H02F H 1.2490 0.2404 0.8797 0.037 Uiso 1 1 calc R U . . .
C02D C 0.4872(3) 0.70498(14) 0.94323(12) 0.0367(8) Uani 1 1 d . . . . .
C02E C 0.3897(3) 0.38404(13) 0.81540(12) 0.0321(7) Uani 1 1 d . . . . .
C02F C 0.4570(3) 0.73333(14) 0.90555(12) 0.0374(8) Uani 1 1 d . . . . .
C02G C 0.7189(3) 0.26931(15) 0.65185(12) 0.0359(8) Uani 1 1 d . . . . .
H02G H 0.7592 0.2441 0.6677 0.043 Uiso 1 1 calc R U . . .
H02H H 0.7476 0.3109 0.6688 0.043 Uiso 1 1 calc R U . . .
C03Y C 0.7751(3) 0.24436(17) 0.44083(13) 0.0514(10) Uani 1 1 d . . . . .
H03D H 0.8118 0.2831 0.4322 0.062 Uiso 1 1 calc R U . . .
H03E H 0.8230 0.2165 0.4321 0.062 Uiso 1 1 calc R U . . .
C03Z C 0.4349(4) 0.14130(17) 0.97701(13) 0.0576(11) Uani 1 1 d . . . . .
H03F H 0.3736 0.1083 0.9814 0.086 Uiso 1 1 calc R U . . .
H03G H 0.4192 0.1789 0.9919 0.086 Uiso 1 1 calc R U . . .
H03H H 0.5046 0.1370 0.9931 0.086 Uiso 1 1 calc R U . . .
O03A O 0.3858(3) 0.03748(15) 0.52870(13) 0.0980(11) Uani 1 1 d . . . . .
C03B C 0.5664(3) 0.74147(15) 0.79989(13) 0.0473(9) Uani 1 1 d . . . . .
C03C C 0.7961(3) -0.12090(17) 0.79050(13) 0.0514(10) Uani 1 1 d . . . . .
H03I H 0.7451 -0.1559 0.7987 0.077 Uiso 1 1 calc R U . . .
H03J H 0.8424 -0.1335 0.7651 0.077 Uiso 1 1 calc R U . . .
H03K H 0.7528 -0.0952 0.7781 0.077 Uiso 1 1 calc R U . . .
C03D C 0.3485(3) 0.71591(16) 0.88366(13) 0.0451(9) Uani 1 1 d . . . . .
H03L H 0.3275 0.7351 0.8580 0.054 Uiso 1 1 calc R U . . .
C03E C 0.6292(4) 0.71839(15) 0.76533(13) 0.0496(10) Uani 1 1 d . . . . .
H03M H 0.5999 0.7079 0.7317 0.060 Uiso 1 1 calc R U . . .
C03F C 0.6230(3) 0.16035(17) 0.39390(12) 0.0474(9) Uani 1 1 d . . . . .
H03N H 0.6679 0.1340 0.4002 0.057 Uiso 1 1 calc R U . . .
C03G C 0.7643(3) 0.25205(16) 0.49615(12) 0.0409(8) Uani 1 1 d . . . . .
C03H C 0.2021(3) 0.46026(16) 0.85166(13) 0.0464(9) Uani 1 1 d . . . . .
C03I C 0.7990(3) 0.58999(17) 0.77497(13) 0.0544(11) Uani 1 1 d . . . . .
H03O H 0.8375 0.6153 0.8040 0.065 Uiso 1 1 calc R U . . .
C03J C 0.4522(3) 0.17551(16) 0.35778(12) 0.0447(9) Uani 1 1 d . . . . .
C03K C 0.3380(3) 0.15174(17) 0.32983(12) 0.0485(9) Uani 1 1 d . . . . .
H03P H 0.3379 0.1154 0.3062 0.058 Uiso 1 1 calc R U . . .
H03Q H 0.3211 0.1816 0.3107 0.058 Uiso 1 1 calc R U . . .
C03L C 0.6627(3) 0.22091(17) 0.41087(13) 0.0470(9) Uani 1 1 d . . . . .
C03M C 0.7723(3) 0.52939(17) 0.77394(13) 0.0475(9) Uani 1 1 d . . . . .
C03N C 0.7647(3) 0.30651(16) 0.52364(13) 0.0432(9) Uani 1 1 d . . . . .
H03R H 0.7732 0.3402 0.5077 0.052 Uiso 1 1 calc R U . . .
C03O C 1.1234(3) 0.13996(15) 1.01625(12) 0.0450(9) Uani 1 1 d . . . . .
H03S H 1.2027 0.1569 1.0140 0.068 Uiso 1 1 calc R U . . .
H03T H 1.1131 0.1287 1.0488 0.068 Uiso 1 1 calc R U . . .
H03U H 1.0808 0.1694 1.0116 0.068 Uiso 1 1 calc R U . . .
C03P C 0.7420(3) 0.04825(17) 1.03150(12) 0.0490(10) Uani 1 1 d . . . . .
H03V H 0.7763 0.0210 1.0469 0.074 Uiso 1 1 calc R U . . .
H03W H 0.6971 0.0662 1.0549 0.074 Uiso 1 1 calc R U . . .
H03X H 0.8006 0.0795 1.0223 0.074 Uiso 1 1 calc R U . . .
C03Q C 0.4726(4) -0.07395(17) 0.75957(13) 0.0571(11) Uani 1 1 d . . . . .
H03Y H 0.4011 -0.0691 0.7459 0.086 Uiso 1 1 calc R U . . .
H H 0.4829 -0.1130 0.7453 0.086 Uiso 1 1 calc R U . . .
HA H 0.5334 -0.0429 0.7516 0.086 Uiso 1 1 calc R U . . .
C03R C 0.2165(3) 0.59260(15) 0.95183(14) 0.0466(9) Uani 1 1 d . . . . .
H03Z H 0.2276 0.5951 0.9881 0.056 Uiso 1 1 calc R U . . .
HB H 0.1398 0.5963 0.9435 0.056 Uiso 1 1 calc R U . . .
C03S C 0.5956(3) 0.25829(16) 0.40095(13) 0.0480(10) Uani 1 1 d . . . . .
C03T C 0.4917(3) 0.23596(16) 0.37456(12) 0.0456(9) Uani 1 1 d . . . . .
H03 H 0.4472 0.2624 0.3679 0.055 Uiso 1 1 calc R U . . .
C03U C 0.0417(3) 0.27781(16) 0.53732(15) 0.0528(10) Uani 1 1 d . . . . .
H1 H 0.0035 0.2829 0.5674 0.079 Uiso 1 1 calc R U . . .
HC H 0.0103 0.2965 0.5123 0.079 Uiso 1 1 calc R U . . .
HD H 0.1215 0.2964 0.5448 0.079 Uiso 1 1 calc R U . . .
C03V C 1.1231(4) 0.05708(17) 0.74857(13) 0.0577(11) Uani 1 1 d . . . . .
H2 H 1.1717 0.0332 0.7598 0.087 Uiso 1 1 calc R U . . .
HE H 1.1438 0.0674 0.7166 0.087 Uiso 1 1 calc R U . . .
HF H 1.0453 0.0342 0.7451 0.087 Uiso 1 1 calc R U . . .
C03X C 0.7130(3) 0.75097(16) 0.86217(14) 0.0551(11) Uani 1 1 d . . . . .
H3 H 0.7431 0.7625 0.8957 0.066 Uiso 1 1 calc R U . . .
C04J C 0.4125(4) 0.7346(2) 0.74088(15) 0.0831(15) Uani 1 1 d . . . . .
H04A H 0.4603 0.7562 0.7191 0.125 Uiso 1 1 calc R U . . .
H04B H 0.3396 0.7444 0.7393 0.125 Uiso 1 1 calc R U . . .
H04C H 0.4027 0.6918 0.7302 0.125 Uiso 1 1 calc R U . . .
C04K C 0.4046(5) 0.3441(3) 0.51651(17) 0.0857(16) Uani 1 1 d . . . . .
O04L O 0.3087(4) 0.5868(3) 0.7821(2) 0.157(2) Uani 1 1 d . . . . .
C04M C 0.1374(4) 0.6679(3) 0.83118(18) 0.0872(16) Uani 1 1 d . . . . .
H04D H 0.1418 0.7106 0.8356 0.131 Uiso 1 1 calc R U . . .
H04E H 0.0620 0.6459 0.8175 0.131 Uiso 1 1 calc R U . . .
H04F H 0.1915 0.6582 0.8085 0.131 Uiso 1 1 calc R U . . .
C04N C 0.7408(4) 0.2307(2) 0.97355(19) 0.0868(16) Uani 1 1 d . . . . .
H11 H 0.7734 0.2697 0.9644 0.104 Uiso 1 1 calc R U . . .
HG H 0.6620 0.2285 0.9799 0.104 Uiso 1 1 calc R U . . .
C04O C 0.3963(6) 0.5756(2) 0.7826(3) 0.107(2) Uani 1 1 d . . . . .
C04P C 0.3867(5) 0.0532(2) 0.48167(18) 0.0935(17) Uani 1 1 d . . . . .
H15 H 0.3122 0.0372 0.4632 0.112 Uiso 1 1 calc R U . . .
HH H 0.4420 0.0368 0.4629 0.112 Uiso 1 1 calc R U . . .
C04Q C 0.8096(5) 0.41898(19) 0.5871(2) 0.0999(19) Uani 1 1 d . . . . .
H04G H 0.8846 0.4151 0.5798 0.150 Uiso 1 1 calc R U . . .
H04H H 0.8154 0.4529 0.6136 0.150 Uiso 1 1 calc R U . . .
H04I H 0.7699 0.4253 0.5573 0.150 Uiso 1 1 calc R U . . .
C04R C 0.7499(4) 0.1810(2) 0.9339(2) 0.0855(15) Uani 1 1 d . . . . .
H12 H 0.6876 0.1458 0.9331 0.103 Uiso 1 1 calc R U . . .
HI H 0.7496 0.1934 0.9011 0.103 Uiso 1 1 calc R U . . .
C04S C 0.7715(6) 0.0669(4) 0.8226(2) 0.162(4) Uani 1 1 d . . . . .
H22 H 0.6907 0.0614 0.8233 0.243 Uiso 1 1 calc R U . . .
HJ H 0.8093 0.1071 0.8390 0.243 Uiso 1 1 calc R U . . .
HK H 0.7964 0.0379 0.8398 0.243 Uiso 1 1 calc R U . . .
C04T C 0.4474(5) 0.5610(2) 0.7374(2) 0.114(2) Uani 1 1 d . . . . .
H20 H 0.3910 0.5518 0.7091 0.171 Uiso 1 1 calc R U . . .
HL H 0.4784 0.5264 0.7392 0.171 Uiso 1 1 calc R U . . .
HM H 0.5073 0.5948 0.7333 0.171 Uiso 1 1 calc R U . . .
C04U C 0.8382(5) 0.5398(3) 0.85917(17) 0.118(2) Uani 1 1 d . . . . .
H04J H 0.9123 0.5649 0.8571 0.177 Uiso 1 1 calc R U . . .
H04K H 0.8428 0.5150 0.8844 0.177 Uiso 1 1 calc R U . . .
H04L H 0.7864 0.5649 0.8681 0.177 Uiso 1 1 calc R U . . .
C04V C 0.8050(5) 0.2212(3) 1.01697(19) 0.0934(17) Uani 1 1 d . . . . .
H13 H 0.8398 0.2596 1.0385 0.112 Uiso 1 1 calc R U . . .
HN H 0.7557 0.1958 1.0364 0.112 Uiso 1 1 calc R U . . .
C04W C 0.0749(5) 0.4611(3) 0.7832(2) 0.113(2) Uani 1 1 d . . . . .
H04M H 0.0141 0.4585 0.8048 0.170 Uiso 1 1 calc R U . . .
H04N H 0.0461 0.4385 0.7502 0.170 Uiso 1 1 calc R U . . .
H04O H 0.1060 0.5027 0.7807 0.170 Uiso 1 1 calc R U . . .
C04X C 0.4619(6) 0.5765(3) 0.8294(3) 0.125(2) Uani 1 1 d . . . . .
H21 H 0.4384 0.6022 0.8563 0.187 Uiso 1 1 calc R U . . .
HO H 0.5414 0.5917 0.8261 0.187 Uiso 1 1 calc R U . . .
HP H 0.4494 0.5361 0.8368 0.187 Uiso 1 1 calc R U . . .
C04Y C 0.4168(5) 0.1198(3) 0.48841(19) 0.107(2) Uani 1 1 d . . . . .
H16 H 0.4866 0.1339 0.4732 0.129 Uiso 1 1 calc R U . . .
HQ H 0.3566 0.1341 0.4727 0.129 Uiso 1 1 calc R U . . .
C04Z C 0.4067(6) 0.2809(3) 0.5111(2) 0.121(2) Uani 1 1 d . . . . .
H19 H 0.4051 0.2688 0.5436 0.182 Uiso 1 1 calc R U . . .
HR H 0.4749 0.2751 0.4966 0.182 Uiso 1 1 calc R U . . .
HS H 0.3414 0.2569 0.4895 0.182 Uiso 1 1 calc R U . . .
C04A C 0.1228(3) -0.03778(16) 0.38487(15) 0.0577(11) Uani 1 1 d . . . . .
H04P H 0.0950 -0.0344 0.3517 0.087 Uiso 1 1 calc R U . . .
H04Q H 0.0833 -0.0757 0.3931 0.087 Uiso 1 1 calc R U . . .
H04R H 0.2029 -0.0359 0.3858 0.087 Uiso 1 1 calc R U . . .
C04B C 0.5399(4) 0.03829(18) 0.36077(16) 0.0691(12) Uani 1 1 d . . . . .
H04S H 0.6077 0.0467 0.3435 0.104 Uiso 1 1 calc R U . . .
H04T H 0.4977 -0.0026 0.3487 0.104 Uiso 1 1 calc R U . . .
H04U H 0.5605 0.0434 0.3963 0.104 Uiso 1 1 calc R U . . .
C04C C 0.9882(3) 0.2539(3) 0.69928(14) 0.0813(16) Uani 1 1 d . . . . .
H04V H 1.0656 0.2769 0.7073 0.122 Uiso 1 1 calc R U . . .
H04W H 0.9571 0.2638 0.6690 0.122 Uiso 1 1 calc R U . . .
H04X H 0.9860 0.2114 0.6942 0.122 Uiso 1 1 calc R U . . .
O04D O 0.7705(4) 0.00981(19) 0.7452(2) 0.1419(19) Uani 1 1 d . . . . .
C04E C 0.8610(3) 0.10836(18) 0.7520(2) 0.0760(14) Uani 1 1 d . . . . .
H23 H 0.9405 0.1149 0.7625 0.114 Uiso 1 1 calc R U . . .
HT H 0.8347 0.1435 0.7653 0.114 Uiso 1 1 calc R U . . .
HU H 0.8500 0.1013 0.7159 0.114 Uiso 1 1 calc R U . . .
C04F C 0.4317(4) 0.1415(2) 0.54171(16) 0.0696(13) Uani 1 1 d . . . . .
H17 H 0.3665 0.1559 0.5531 0.083 Uiso 1 1 calc R U . . .
HV H 0.4999 0.1739 0.5509 0.083 Uiso 1 1 calc R U . . .
C04G C 0.5771(4) 0.35755(19) 0.40494(18) 0.0808(15) Uani 1 1 d . . . . .
H04Y H 0.5708 0.3544 0.3689 0.121 Uiso 1 1 calc R U . . .
HW H 0.6150 0.3982 0.4202 0.121 Uiso 1 1 calc R U . . .
HX H 0.5024 0.3474 0.4163 0.121 Uiso 1 1 calc R U . . .
C04H C 0.6468(5) 0.56374(19) 0.60810(17) 0.0850(16) Uani 1 1 d . . . . .
H04Z H 0.6970 0.5380 0.5984 0.127 Uiso 1 1 calc R U . . .
HY H 0.6391 0.5874 0.5823 0.127 Uiso 1 1 calc R U . . .
HZ H 0.5735 0.5393 0.6124 0.127 Uiso 1 1 calc R U . . .
C04I C 0.7995(5) 0.0580(3) 0.7701(2) 0.0932(18) Uani 1 1 d . . . . .
C013 C 0.4378(2) 0.08373(12) 0.84729(10) 0.0242(6) Uani 1 1 d . . . . .
C015 C 0.4543(2) 0.08844(13) 0.89833(11) 0.0288(7) Uani 1 1 d . . . . .
C016 C 0.4136(2) 0.27385(13) 0.65541(11) 0.0294(7) Uani 1 1 d . . . . .
C017 C 0.7143(2) 0.27468(13) 0.81984(11) 0.0268(7) Uani 1 1 d . . . . .
C018 C 0.5214(2) 0.18322(12) 0.82301(11) 0.0253(7) Uani 1 1 d . . . . .
C019 C 0.6892(2) 0.22272(13) 0.78602(11) 0.0291(7) Uani 1 1 d . . . . .
H019 H 0.7387 0.2176 0.7613 0.035 Uiso 1 1 calc R U . . .
C020 C 0.4301(3) 0.18051(14) 0.67401(11) 0.0314(7) Uani 1 1 d . . . . .
H020 H 0.3970 0.1428 0.6819 0.038 Uiso 1 1 calc R U . . .
C021 C 0.1747(2) 0.17233(14) 0.62227(11) 0.0303(7) Uani 1 1 d . . . . .
C022 C 0.9704(2) 0.26918(14) 0.78605(11) 0.0318(7) Uani 1 1 d . . . . .
C023 C 0.7403(2) 0.26472(14) 0.59773(12) 0.0330(7) Uani 1 1 d . . . . .
C024 C 0.1152(3) 0.09050(14) 0.55435(11) 0.0337(7) Uani 1 1 d . . . . .
H024 H 0.1112 0.0503 0.5407 0.040 Uiso 1 1 calc R U . . .
C025 C 1.0757(2) 0.04846(13) 0.84625(11) 0.0297(7) Uani 1 1 d . . . . .
H025 H 1.0542 0.0136 0.8219 0.036 Uiso 1 1 calc R U . . .
C026 C 1.0110(2) -0.01501(13) 0.90998(11) 0.0294(7) Uani 1 1 d . . . . .
H02I H 1.0299 -0.0471 0.8868 0.035 Uiso 1 1 calc R U . . .
H02L H 1.0437 -0.0159 0.9434 0.035 Uiso 1 1 calc R U . . .
C027 C 0.8212(2) 0.32123(14) 0.81600(12) 0.0337(7) Uani 1 1 d . . . . .
H02M H 0.8193 0.3326 0.7828 0.040 Uiso 1 1 calc R U . . .
H02N H 0.8255 0.3572 0.8408 0.040 Uiso 1 1 calc R U . . .
C028 C 0.5269(2) -0.05722(13) 0.91245(12) 0.0301(7) Uani 1 1 d . . . . .
H02O H 0.5057 -0.0558 0.9467 0.036 Uiso 1 1 calc R U . . .
H02Q H 0.4896 -0.0968 0.8934 0.036 Uiso 1 1 calc R U . . .
C029 C 0.3776(3) 0.39200(13) 0.76700(12) 0.0350(8) Uani 1 1 d . . . . .
H029 H 0.3050 0.3898 0.7525 0.042 Uiso 1 1 calc R U . . .
C030 C 0.2704(3) 0.67141(16) 0.89816(13) 0.0435(9) Uani 1 1 d . . . . .
C031 C 0.7328(4) 0.71024(15) 0.77828(14) 0.0519(10) Uani 1 1 d . . . . .
C032 C 0.7716(3) 0.61480(16) 0.73529(13) 0.0482(10) Uani 1 1 d . . . . .
O033 O 0.8816(3) 0.71999(17) 0.83891(13) 0.1046(14) Uani 1 1 d . . . . .
C034 C 0.2890(3) 0.37218(14) 0.84452(13) 0.0397(8) Uani 1 1 d . . . . .
H4 H 0.2227 0.3512 0.8214 0.048 Uiso 1 1 calc R U . . .
H24 H 0.3006 0.3455 0.8678 0.048 Uiso 1 1 calc R U . . .
C035 C 0.5181(3) 0.13768(16) 0.36776(12) 0.0458(9) Uani 1 1 d . . . . .
C036 C 0.1994(3) 0.18061(16) 0.38860(12) 0.0450(9) Uani 1 1 d . . . . .
C037 C 0.5411(3) 0.78223(14) 0.88804(13) 0.0434(9) Uani 1 1 d . . . . .
H5 H 0.5013 0.8090 0.8741 0.052 Uiso 1 1 calc R U . . .
H25 H 0.5923 0.8059 0.9166 0.052 Uiso 1 1 calc R U . . .
C038 C 0.1852(3) 0.51216(16) 0.87758(14) 0.0472(9) Uani 1 1 d . . . . .
H038 H 0.1421 0.5340 0.8619 0.057 Uiso 1 1 calc R U . . .
C039 C 0.1250(3) 0.16695(16) 0.42330(12) 0.0444(9) Uani 1 1 d . . . . .
H039 H 0.0937 0.1972 0.4397 0.053 Uiso 1 1 calc R U . . .
C041 C 0.7769(4) 0.72773(18) 0.82701(16) 0.0652(12) Uani 1 1 d . . . . .
C042 C 0.7972(4) 0.68219(16) 0.73914(15) 0.0612(12) Uani 1 1 d . . . . .
H04 H 0.7772 0.6922 0.7067 0.073 Uiso 1 1 calc R U . . .
H26 H 0.8783 0.6989 0.7477 0.073 Uiso 1 1 calc R U . . .
C043 C 1.0822(3) 0.32128(19) 0.96706(14) 0.0597(11) Uani 1 1 d . . . . .
H6 H 1.0925 0.3610 0.9583 0.089 Uiso 1 1 calc R U . . .
H27 H 1.1289 0.3235 0.9975 0.089 Uiso 1 1 calc R U . . .
H28 H 1.0037 0.3060 0.9721 0.089 Uiso 1 1 calc R U . . .
C044 C 0.3584(4) 0.48017(17) 1.02606(14) 0.0611(11) Uani 1 1 d . . . . .
H7 H 0.2946 0.4460 1.0238 0.092 Uiso 1 1 calc R U . . .
H29 H 0.3773 0.4995 1.0606 0.092 Uiso 1 1 calc R U . . .
H30 H 0.4225 0.4667 1.0134 0.092 Uiso 1 1 calc R U . . .
C045 C 0.4422(4) 0.0863(2) 0.56324(15) 0.0682(12) Uani 1 1 d . . . . .
H18 H 0.5216 0.0856 0.5689 0.082 Uiso 1 1 calc R U . . .
H31 H 0.4085 0.0861 0.5951 0.082 Uiso 1 1 calc R U . . .
C046 C 0.8572(4) 0.16825(19) 0.94779(16) 0.0628(11) Uani 1 1 d . . . . .
H14 H 0.8499 0.1248 0.9425 0.075 Uiso 1 1 calc R U . . .
H32 H 0.9148 0.1860 0.9273 0.075 Uiso 1 1 calc R U . . .
C047 C 0.7513(4) 0.10038(17) 0.51563(16) 0.0663(12) Uani 1 1 d . . . . .
H8 H 0.8176 0.1086 0.5391 0.100 Uiso 1 1 calc R U . . .
H33 H 0.7502 0.0652 0.4911 0.100 Uiso 1 1 calc R U . . .
H34 H 0.6841 0.0931 0.5334 0.100 Uiso 1 1 calc R U . . .
C048 C 0.1722(4) 0.27844(18) 0.39540(16) 0.0671(12) Uani 1 1 d . . . . .
H9 H 0.0920 0.2629 0.3860 0.101 Uiso 1 1 calc R U . . .
H35 H 0.1982 0.3153 0.3824 0.101 Uiso 1 1 calc R U . . .
H36 H 0.1860 0.2864 0.4315 0.101 Uiso 1 1 calc R U . . .
C049 C 0.6244(4) 0.70101(18) 1.00601(16) 0.0660(12) Uani 1 1 d . . . . .
H10 H 0.5741 0.7088 1.0312 0.099 Uiso 1 1 calc R U . . .
H37 H 0.7015 0.7207 1.0188 0.099 Uiso 1 1 calc R U . . .
H38 H 0.6172 0.6582 0.9975 0.099 Uiso 1 1 calc R U . . .
C050 C 0.5073(6) 0.3885(3) 0.5365(2) 0.144(3) Uani 1 1 d . . . . .
H05A H 0.5001 0.4278 0.5310 0.216 Uiso 1 1 calc R U . . .
H05B H 0.5704 0.3786 0.5198 0.216 Uiso 1 1 calc R U . . .
H05C H 0.5203 0.3888 0.5720 0.216 Uiso 1 1 calc R U . . .
C1 C 0.9383(10) 0.7591(11) 0.8810(6) 0.112(8) Uani 0.61(3) 1 d . . P A 1
H1A H 0.9307 0.7994 0.8792 0.168 Uiso 0.61(3) 1 calc R U P A 1
H1B H 1.0175 0.7586 0.8826 0.168 Uiso 0.61(3) 1 calc R U P A 1
H1C H 0.9064 0.7467 0.9106 0.168 Uiso 0.61(3) 1 calc R U P A 1
C1A C 0.9091(13) 0.7120(14) 0.8972(5) 0.081(7) Uani 0.39(3) 1 d . . P A 2
H1AA H 0.9338 0.7512 0.9181 0.121 Uiso 0.39(3) 1 calc R U P A 2
H1AB H 0.9682 0.6905 0.8988 0.121 Uiso 0.39(3) 1 calc R U P A 2
H1AC H 0.8416 0.6895 0.9090 0.121 Uiso 0.39(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C00X S001 S002 103.03(10) . . ?
C01Y S002 S001 102.01(10) . . ?
C00U S003 S004 102.88(10) . . ?
C01M S004 S003 105.64(11) . . ?
C016 S005 S006 103.88(11) . . ?
C012 S006 S005 102.16(11) . . ?
C015 O007 C03Z 116.8(2) . . ?
C01T O008 C03V 116.9(2) . . ?
C02A O00D C03U 117.3(3) . . ?
C01U O00E C043 117.3(3) . . ?
C01Q O00F C03C 117.4(3) . . ?
C022 O00G C04C 116.8(3) . . ?
C02D O00H C049 117.1(3) . . ?
C02B O00I C04Q 117.7(3) . . ?
C02Q O00J C04A 116.5(3) . . ?
C00Z O00A C03Q 117.4(3) . . ?
C01B O00B C03P 116.9(2) . . ?
C01R O00C C03O 117.7(2) . . ?
C04V O01P C046 108.8(3) . . ?
H03A C03W H03B 109.5 . . ?
H03A C03W H03C 109.5 . . ?
H03B C03W H03C 109.5 . . ?
O009 C03W H03A 109.5 . . ?
O009 C03W H03B 109.5 . . ?
O009 C03W H03C 109.5 . . ?
C030 O00S C04M 117.3(3) . . ?
C03M O00T C04U 118.1(4) . . ?
C00V C00U S003 119.5(2) . . ?
C00V C00U C017 120.1(3) . . ?
C017 C00U S003 120.3(2) . . ?
C00U C00V H00A 106.7 . . ?
C00U C00V H00B 106.7 . . ?
H00A C00V H00B 106.6 . . ?
C018 C00V C00U 122.5(3) . . ?
C018 C00V H00A 106.7 . . ?
C018 C00V H00B 106.7 . . ?
C01N C00W C01Y 117.4(3) . . ?
C01N C00W C02G 118.8(3) . . ?
C01Y C00W C02G 123.8(3) . . ?
C018 C00X S001 119.1(2) . . ?
C019 C00X S001 121.1(2) . . ?
C019 C00X C018 119.8(3) . . ?
C03S O00R C04G 117.1(3) . . ?
C03H O00Q C04W 117.0(3) . . ?
C03B O00P C04J 118.9(3) . . ?
C036 O00O C048 116.6(3) . . ?
C035 O00M C04B 117.6(3) . . ?
C02O O00L C047 117.6(3) . . ?
C02W O00N C04H 117.5(3) . . ?
C02M O00K C044 117.5(3) . . ?
C01C C010 C026 120.1(3) . . ?
C01Q C010 C01C 118.0(3) . . ?
C01Q C010 C026 121.9(3) . . ?
C016 C011 C01W 122.5(3) . . ?
C020 C011 C01W 119.9(3) . . ?
C020 C011 C016 117.6(3) . . ?
C01H C012 S006 121.1(2) . . ?
C01H C012 C029 119.9(3) . . ?
C029 C012 S006 119.0(2) . . ?
C01E C014 C02C 120.3(3) . . ?
C01T C014 C01E 117.9(3) . . ?
C01T C014 C02C 121.9(3) . . ?
C01X O009 C03W 117.9(2) . . ?
C00Z C00Y C028 120.7(3) . . ?
C01A C00Y C00Z 118.7(3) . . ?
C01A C00Y C028 120.5(3) . . ?
O00A C00Z C00Y 115.5(3) . . ?
O00A C00Z C01O 124.6(3) . . ?
C01O C00Z C00Y 119.9(3) . . ?
C00Y C01A H01A 119.5 . . ?
C00Y C01A C015 121.0(3) . . ?
C015 C01A H01A 119.5 . . ?
O00B C01B C01G 115.6(3) . . ?
C01C C01B O00B 123.7(3) . . ?
C01C C01B C01G 120.7(3) . . ?
C010 C01C H01C 119.4 . . ?
C01B C01C C010 121.3(3) . . ?
C01B C01C H01C 119.4 . . ?
C01F C01D H01D 119.2 . . ?
C01F C01D C022 121.5(3) . . ?
C022 C01D H01D 119.2 . . ?
C014 C01E H01E 119.2 . . ?
C01R C01E C014 121.7(3) . . ?
C01R C01E H01E 119.2 . . ?
C01D C01F C01U 118.1(3) . . ?
C01D C01F C02C 120.8(3) . . ?
C01U C01F C02C 121.1(3) . . ?
C01B C01G C028 120.9(3) . . ?
C01V C01G C01B 118.1(3) . . ?
C01V C01G C028 120.9(3) . . ?
C012 C01H C02H 122.6(3) . . ?
C01S C01H C012 118.0(3) . . ?
C01S C01H C02H 119.4(3) . . ?
C01R C01I C026 120.6(3) . . ?
C025 C01I C01R 119.1(3) . . ?
C025 C01I C026 120.2(3) . . ?
H01B C01J H01F 107.7 . . ?
C013 C01J H01B 108.8 . . ?
C013 C01J H01F 108.8 . . ?
C013 C01J C018 113.7(2) . . ?
C018 C01J H01B 108.8 . . ?
C018 C01J H01F 108.8 . . ?
C01L C01K C027 120.0(3) . . ?
C022 C01K C01L 117.8(3) . . ?
C022 C01K C027 122.2(3) . . ?
C01K C01L H01L 119.2 . . ?
C01U C01L C01K 121.5(3) . . ?
C01U C01L H01L 119.2 . . ?
C01S C01M S004 121.2(3) . . ?
C02E C01M S004 118.1(2) . . ?
C02E C01M C01S 120.6(3) . . ?
C00W C01N H01N 118.8 . . ?
C00W C01N C016 122.5(3) . . ?
C016 C01N H01N 118.8 . . ?
C00Z C01O H01O 119.2 . . ?
C00Z C01O C013 121.6(3) . . ?
C013 C01O H01O 119.2 . . ?
O00F C01Q C010 115.8(3) . . ?
O00F C01Q C01V 123.5(3) . . ?
C010 C01Q C01V 120.7(3) . . ?
O00C C01R C01E 123.6(3) . . ?
O00C C01R C01I 116.5(3) . . ?
C01E C01R C01I 120.0(3) . . ?
C01H C01S C01M 121.8(3) . . ?
C01H C01S H01S 119.1 . . ?
C01M C01S H01S 119.1 . . ?
O008 C01T C014 116.0(3) . . ?
O008 C01T C025 123.3(3) . . ?
C014 C01T C025 120.7(3) . . ?
O00E C01U C01F 116.3(3) . . ?
O00E C01U C01L 123.5(3) . . ?
C01L C01U C01F 120.2(3) . . ?
C01G C01V C01Q 121.1(3) . . ?
C01G C01V H01V 119.4 . . ?
C01Q C01V H01V 119.4 . . ?
C011 C01W H01G 109.3 . . ?
C011 C01W H01H 109.3 . . ?
C011 C01W C021 111.7(2) . . ?
H01G C01W H01H 107.9 . . ?
C021 C01W H01G 109.3 . . ?
C021 C01W H01H 109.3 . . ?
O009 C01X C021 116.0(3) . . ?
O009 C01X C024 124.3(3) . . ?
C021 C01X C024 119.7(3) . . ?
C00W C01Y S002 119.8(2) . . ?
C020 C01Y S002 120.2(2) . . ?
C020 C01Y C00W 120.1(3) . . ?
C02A C01Z C02Y 121.6(3) . . ?
C024 C01Z C02Y 120.4(3) . . ?
C024 C01Z C02A 118.0(3) . . ?
C01H C02H H02A 109.2 . . ?
C01H C02H H02B 109.2 . . ?
H02A C02H H02B 107.9 . . ?
C02L C02H C01H 112.2(3) . . ?
C02L C02H H02A 109.2 . . ?
C02L C02H H02B 109.2 . . ?
C02J C02I C03R 120.4(3) . . ?
C02J C02I C030 118.5(3) . . ?
C030 C02I C03R 121.1(3) . . ?
C02I C02J H02J 119.3 . . ?
C02D C02J C02I 121.4(3) . . ?
C02D C02J H02J 119.3 . . ?
C02A C02K H02K 119.1 . . ?
C02A C02K C021 121.7(3) . . ?
C021 C02K H02K 119.1 . . ?
C02R C02L C02H 121.4(3) . . ?
C02R C02L C03M 117.6(3) . . ?
C03M C02L C02H 121.0(3) . . ?
O00K C02M C02V 123.0(3) . . ?
C02X C02M O00K 116.9(3) . . ?
C02X C02M C02V 120.1(3) . . ?
C02V C02N C03H 117.5(3) . . ?
C02V C02N C034 121.1(3) . . ?
C03H C02N C034 121.4(3) . . ?
O00L C02O C02P 123.4(3) . . ?
O00L C02O C03G 116.4(3) . . ?
C02P C02O C03G 120.2(3) . . ?
C02O C02P H02P 119.6 . . ?
C02O C02P C023 120.7(3) . . ?
C023 C02P H02P 119.6 . . ?
O00J C02Q C02S 116.7(3) . . ?
C02T C02Q O00J 122.8(3) . . ?
C02T C02Q C02S 120.4(3) . . ?
C02L C02R H02R 118.9 . . ?
C02L C02R C02W 122.1(3) . . ?
C02W C02R H02R 118.9 . . ?
C02Q C02S C02Y 122.8(3) . . ?
C039 C02S C02Q 118.1(3) . . ?
C039 C02S C02Y 119.1(3) . . ?
C02Q C02T H02T 119.4 . . ?
C02Q C02T C02Z 121.1(3) . . ?
C02Z C02T H02T 119.4 . . ?
C03B C02U C037 121.0(4) . . ?
C03X C02U C03B 118.4(3) . . ?
C03X C02U C037 120.6(3) . . ?
C02M C02V H02V 119.1 . . ?
C02N C02V C02M 121.7(3) . . ?
C02N C02V H02V 119.1 . . ?
O00N C02W C02R 123.2(3) . . ?
O00N C02W C032 116.9(3) . . ?
C02R C02W C032 119.9(3) . . ?
C02M C02X C03R 122.4(3) . . ?
C02M C02X C038 118.4(3) . . ?
C038 C02X C03R 119.2(3) . . ?
C01Z C02Y C02S 113.2(3) . . ?
C01Z C02Y H02C 108.9 . . ?
C01Z C02Y H02D 108.9 . . ?
C02S C02Y H02C 108.9 . . ?
C02S C02Y H02D 108.9 . . ?
H02C C02Y H02D 107.7 . . ?
C02T C02Z C03K 119.8(3) . . ?
C036 C02Z C02T 118.3(3) . . ?
C036 C02Z C03K 121.8(3) . . ?
O00D C02A C01Z 116.2(3) . . ?
O00D C02A C02K 123.5(3) . . ?
C02K C02A C01Z 120.3(3) . . ?
O00I C02B C03N 123.0(3) . . ?
O00I C02B C023 117.0(3) . . ?
C03N C02B C023 120.0(3) . . ?
C014 C02C C01F 112.5(2) . . ?
C014 C02C H02E 109.1 . . ?
C014 C02C H02F 109.1 . . ?
C01F C02C H02E 109.1 . . ?
C01F C02C H02F 109.1 . . ?
H02E C02C H02F 107.8 . . ?
O00H C02D C02J 123.9(3) . . ?
O00H C02D C02F 116.4(3) . . ?
C02J C02D C02F 119.7(3) . . ?
C01M C02E C034 122.7(3) . . ?
C029 C02E C01M 117.0(3) . . ?
C029 C02E C034 120.3(3) . . ?
C02D C02F C037 121.1(3) . . ?
C03D C02F C02D 118.9(3) . . ?
C03D C02F C037 120.0(3) . . ?
C00W C02G H02G 109.5 . . ?
C00W C02G H02H 109.5 . . ?
C00W C02G C023 110.9(2) . . ?
H02G C02G H02H 108.1 . . ?
C023 C02G H02G 109.5 . . ?
C023 C02G H02H 109.5 . . ?
H03D C03Y H03E 107.9 . . ?
C03G C03Y H03D 109.2 . . ?
C03G C03Y H03E 109.2 . . ?
C03L C03Y H03D 109.2 . . ?
C03L C03Y H03E 109.2 . . ?
C03L C03Y C03G 112.2(3) . . ?
O007 C03Z H03F 109.5 . . ?
O007 C03Z H03G 109.5 . . ?
O007 C03Z H03H 109.5 . . ?
H03F C03Z H03G 109.5 . . ?
H03F C03Z H03H 109.5 . . ?
H03G C03Z H03H 109.5 . . ?
C045 O03A C04P 109.2(4) . . ?
O00P C03B C02U 115.0(3) . . ?
O00P C03B C03E 125.1(4) . . ?
C03E C03B C02U 119.8(4) . . ?
O00F C03C H03I 109.5 . . ?
O00F C03C H03J 109.5 . . ?
O00F C03C H03K 109.5 . . ?
H03I C03C H03J 109.5 . . ?
H03I C03C H03K 109.5 . . ?
H03J C03C H03K 109.5 . . ?
C02F C03D H03L 119.2 . . ?
C030 C03D C02F 121.6(3) . . ?
C030 C03D H03L 119.2 . . ?
C03B C03E H03M 119.1 . . ?
C031 C03E C03B 121.9(4) . . ?
C031 C03E H03M 119.1 . . ?
C03L C03F H03N 119.5 . . ?
C03L C03F C035 121.1(4) . . ?
C035 C03F H03N 119.5 . . ?
C02O C03G C03Y 119.8(3) . . ?
C03N C03G C02O 118.5(3) . . ?
C03N C03G C03Y 121.7(3) . . ?
C02N C03H O00Q 115.2(3) . . ?
C038 C03H O00Q 123.9(4) . . ?
C038 C03H C02N 121.0(3) . . ?
C03M C03I H03O 119.0 . . ?
C032 C03I H03O 119.0 . . ?
C032 C03I C03M 122.1(3) . . ?
C03T C03J C03K 120.2(4) . . ?
C035 C03J C03K 121.0(3) . . ?
C035 C03J C03T 118.9(3) . . ?
C02Z C03K H03P 109.3 . . ?
C02Z C03K H03Q 109.3 . . ?
C03J C03K C02Z 111.4(3) . . ?
C03J C03K H03P 109.3 . . ?
C03J C03K H03Q 109.3 . . ?
H03P C03K H03Q 108.0 . . ?
C03F C03L C03Y 120.2(4) . . ?
C03S C03L C03Y 121.6(3) . . ?
C03S C03L C03F 118.2(3) . . ?
O00T C03M C02L 116.0(3) . . ?
O00T C03M C03I 123.7(3) . . ?
C03I C03M C02L 120.4(3) . . ?
C02B C03N H03R 119.1 . . ?
C03G C03N C02B 121.7(3) . . ?
C03G C03N H03R 119.1 . . ?
O00C C03O H03S 109.5 . . ?
O00C C03O H03T 109.5 . . ?
O00C C03O H03U 109.5 . . ?
H03S C03O H03T 109.5 . . ?
H03S C03O H03U 109.5 . . ?
H03T C03O H03U 109.5 . . ?
O00B C03P H03V 109.5 . . ?
O00B C03P H03W 109.5 . . ?
O00B C03P H03X 109.5 . . ?
H03V C03P H03W 109.5 . . ?
H03V C03P H03X 109.5 . . ?
H03W C03P H03X 109.5 . . ?
O00A C03Q H03Y 109.5 . . ?
O00A C03Q H 109.5 . . ?
O00A C03Q HA 109.5 . . ?
H03Y C03Q H 109.5 . . ?
H03Y C03Q HA 109.5 . . ?
H C03Q HA 109.5 . . ?
C02I C03R H03Z 109.5 . . ?
C02I C03R HB 109.5 . . ?
C02X C03R C02I 110.9(3) . . ?
C02X C03R H03Z 109.5 . . ?
C02X C03R HB 109.5 . . ?
H03Z C03R HB 108.1 . . ?
O00R C03S C03L 116.1(3) . . ?
O00R C03S C03T 123.1(4) . . ?
C03L C03S C03T 120.9(3) . . ?
C03J C03T C03S 120.8(4) . . ?
C03J C03T H03 119.6 . . ?
C03S C03T H03 119.6 . . ?
O00D C03U H1 109.5 . . ?
O00D C03U HC 109.5 . . ?
O00D C03U HD 109.5 . . ?
H1 C03U HC 109.5 . . ?
H1 C03U HD 109.5 . . ?
HC C03U HD 109.5 . . ?
O008 C03V H2 109.5 . . ?
O008 C03V HE 109.5 . . ?
O008 C03V HF 109.5 . . ?
H2 C03V HE 109.5 . . ?
H2 C03V HF 109.5 . . ?
HE C03V HF 109.5 . . ?
C02U C03X H3 119.1 . . ?
C02U C03X C041 121.7(4) . . ?
C041 C03X H3 119.1 . . ?
O00P C04J H04A 109.5 . . ?
O00P C04J H04B 109.5 . . ?
O00P C04J H04C 109.5 . . ?
H04A C04J H04B 109.5 . . ?
H04A C04J H04C 109.5 . . ?
H04B C04J H04C 109.5 . . ?
O040 C04K C04Z 120.6(6) . . ?
O040 C04K C050 121.4(6) . . ?
C050 C04K C04Z 118.0(6) . . ?
O00S C04M H04D 109.5 . . ?
O00S C04M H04E 109.5 . . ?
O00S C04M H04F 109.5 . . ?
H04D C04M H04E 109.5 . . ?
H04D C04M H04F 109.5 . . ?
H04E C04M H04F 109.5 . . ?
H11 C04N HG 109.0 . . ?
C04R C04N H11 111.0 . . ?
C04R C04N HG 111.0 . . ?
C04V C04N H11 111.0 . . ?
C04V C04N HG 111.0 . . ?
C04V C04N C04R 103.7(4) . . ?
O04L C04O C04T 121.9(8) . . ?
O04L C04O C04X 121.7(7) . . ?
C04T C04O C04X 116.3(6) . . ?
O03A C04P H15 110.2 . . ?
O03A C04P HH 110.2 . . ?
O03A C04P C04Y 107.6(4) . . ?
H15 C04P HH 108.5 . . ?
C04Y C04P H15 110.2 . . ?
C04Y C04P HH 110.2 . . ?
O00I C04Q H04G 109.5 . . ?
O00I C04Q H04H 109.5 . . ?
O00I C04Q H04I 109.5 . . ?
H04G C04Q H04H 109.5 . . ?
H04G C04Q H04I 109.5 . . ?
H04H C04Q H04I 109.5 . . ?
C04N C04R H12 110.9 . . ?
C04N C04R HI 110.9 . . ?
H12 C04R HI 109.0 . . ?
C046 C04R C04N 104.1(4) . . ?
C046 C04R H12 110.9 . . ?
C046 C04R HI 110.9 . . ?
H22 C04S HJ 109.5 . . ?
H22 C04S HK 109.5 . . ?
HJ C04S HK 109.5 . . ?
C04I C04S H22 109.5 . . ?
C04I C04S HJ 109.5 . . ?
C04I C04S HK 109.5 . . ?
C04O C04T H20 109.5 . . ?
C04O C04T HL 109.5 . . ?
C04O C04T HM 109.5 . . ?
H20 C04T HL 109.5 . . ?
H20 C04T HM 109.5 . . ?
HL C04T HM 109.5 . . ?
O00T C04U H04J 109.5 . . ?
O00T C04U H04K 109.5 . . ?
O00T C04U H04L 109.5 . . ?
H04J C04U H04K 109.5 . . ?
H04J C04U H04L 109.5 . . ?
H04K C04U H04L 109.5 . . ?
O01P C04V C04N 106.5(4) . . ?
O01P C04V H13 110.4 . . ?
O01P C04V HN 110.4 . . ?
C04N C04V H13 110.4 . . ?
C04N C04V HN 110.4 . . ?
H13 C04V HN 108.6 . . ?
O00Q C04W H04M 109.5 . . ?
O00Q C04W H04N 109.5 . . ?
O00Q C04W H04O 109.5 . . ?
H04M C04W H04N 109.5 . . ?
H04M C04W H04O 109.5 . . ?
H04N C04W H04O 109.5 . . ?
C04O C04X H21 109.5 . . ?
C04O C04X HO 109.5 . . ?
C04O C04X HP 109.5 . . ?
H21 C04X HO 109.5 . . ?
H21 C04X HP 109.5 . . ?
HO C04X HP 109.5 . . ?
C04P C04Y H16 110.4 . . ?
C04P C04Y HQ 110.4 . . ?
H16 C04Y HQ 108.6 . . ?
C04F C04Y C04P 106.7(4) . . ?
C04F C04Y H16 110.4 . . ?
C04F C04Y HQ 110.4 . . ?
C04K C04Z H19 109.5 . . ?
C04K C04Z HR 109.5 . . ?
C04K C04Z HS 109.5 . . ?
H19 C04Z HR 109.5 . . ?
H19 C04Z HS 109.5 . . ?
HR C04Z HS 109.5 . . ?
O00J C04A H04P 109.5 . . ?
O00J C04A H04Q 109.5 . . ?
O00J C04A H04R 109.5 . . ?
H04P C04A H04Q 109.5 . . ?
H04P C04A H04R 109.5 . . ?
H04Q C04A H04R 109.5 . . ?
O00M C04B H04S 109.5 . . ?
O00M C04B H04T 109.5 . . ?
O00M C04B H04U 109.5 . . ?
H04S C04B H04T 109.5 . . ?
H04S C04B H04U 109.5 . . ?
H04T C04B H04U 109.5 . . ?
O00G C04C H04V 109.5 . . ?
O00G C04C H04W 109.5 . . ?
O00G C04C H04X 109.5 . . ?
H04V C04C H04W 109.5 . . ?
H04V C04C H04X 109.5 . . ?
H04W C04C H04X 109.5 . . ?
H23 C04E HT 109.5 . . ?
H23 C04E HU 109.5 . . ?
HT C04E HU 109.5 . . ?
C04I C04E H23 109.5 . . ?
C04I C04E HT 109.5 . . ?
C04I C04E HU 109.5 . . ?
C04Y C04F H17 111.2 . . ?
C04Y C04F HV 111.2 . . ?
C04Y C04F C045 102.9(4) . . ?
H17 C04F HV 109.1 . . ?
C045 C04F H17 111.2 . . ?
C045 C04F HV 111.2 . . ?
O00R C04G H04Y 109.5 . . ?
O00R C04G HW 109.5 . . ?
O00R C04G HX 109.5 . . ?
H04Y C04G HW 109.5 . . ?
H04Y C04G HX 109.5 . . ?
HW C04G HX 109.5 . . ?
O00N C04H H04Z 109.5 . . ?
O00N C04H HY 109.5 . . ?
O00N C04H HZ 109.5 . . ?
H04Z C04H HY 109.5 . . ?
H04Z C04H HZ 109.5 . . ?
HY C04H HZ 109.5 . . ?
O04D C04I C04S 119.7(7) . . ?
O04D C04I C04E 122.7(6) . . ?
C04E C04I C04S 117.6(6) . . ?
C01O C013 C01J 121.9(3) . . ?
C01O C013 C015 117.9(3) . . ?
C015 C013 C01J 120.2(3) . . ?
O007 C015 C01A 123.0(3) . . ?
O007 C015 C013 116.3(3) . . ?
C01A C015 C013 120.7(3) . . ?
C011 C016 S005 120.0(2) . . ?
C01N C016 S005 120.1(2) . . ?
C01N C016 C011 119.8(3) . . ?
C00U C017 C027 124.4(3) . . ?
C019 C017 C00U 117.2(3) . . ?
C019 C017 C027 118.3(3) . . ?
C00V C018 C00X 117.3(3) . . ?
C00V C018 C01J 120.6(3) . . ?
C00X C018 C01J 122.1(3) . . ?
C00X C019 H019 118.5 . . ?
C017 C019 C00X 123.0(3) . . ?
C017 C019 H019 118.5 . . ?
C011 C020 C01Y 122.6(3) . . ?
C011 C020 H020 118.7 . . ?
C01Y C020 H020 118.7 . . ?
C01X C021 C01W 121.1(3) . . ?
C02K C021 C01W 120.5(3) . . ?
C02K C021 C01X 118.3(3) . . ?
O00G C022 C01D 122.9(3) . . ?
O00G C022 C01K 116.4(3) . . ?
C01K C022 C01D 120.6(3) . . ?
C02P C023 C02G 119.4(3) . . ?
C02B C023 C02P 118.9(3) . . ?
C02B C023 C02G 121.7(3) . . ?
C01X C024 H024 119.0 . . ?
C01Z C024 C01X 122.0(3) . . ?
C01Z C024 H024 119.0 . . ?
C01I C025 C01T 120.6(3) . . ?
C01I C025 H025 119.7 . . ?
C01T C025 H025 119.7 . . ?
C010 C026 C01I 112.9(2) . . ?
C010 C026 H02I 109.0 . . ?
C010 C026 H02L 109.0 . . ?
C01I C026 H02I 109.0 . . ?
C01I C026 H02L 109.0 . . ?
H02I C026 H02L 107.8 . . ?
C01K C027 C017 111.0(2) . . ?
C01K C027 H02M 109.4 . . ?
C01K C027 H02N 109.4 . . ?
C017 C027 H02M 109.4 . . ?
C017 C027 H02N 109.4 . . ?
H02M C027 H02N 108.0 . . ?
C00Y C028 H02O 109.5 . . ?
C00Y C028 H02Q 109.5 . . ?
C01G C028 C00Y 110.6(2) . . ?
C01G C028 H02O 109.5 . . ?
C01G C028 H02Q 109.5 . . ?
H02O C028 H02Q 108.1 . . ?
C012 C029 H029 118.7 . . ?
C02E C029 C012 122.6(3) . . ?
C02E C029 H029 118.7 . . ?
O00S C030 C02I 116.3(3) . . ?
C03D C030 O00S 123.7(3) . . ?
C03D C030 C02I 120.0(3) . . ?
C03E C031 C041 118.8(3) . . ?
C03E C031 C042 120.0(4) . . ?
C041 C031 C042 121.1(4) . . ?
C02W C032 C042 121.9(4) . . ?
C03I C032 C02W 117.9(3) . . ?
C03I C032 C042 120.2(3) . . ?
C041 O033 C1 113.6(5) . . ?
C041 O033 C1A 116.0(6) . . ?
C02N C034 C02E 113.9(3) . . ?
C02N C034 H4 108.8 . . ?
C02N C034 H24 108.8 . . ?
C02E C034 H4 108.8 . . ?
C02E C034 H24 108.8 . . ?
H4 C034 H24 107.7 . . ?
O00M C035 C03F 123.3(4) . . ?
O00M C035 C03J 116.5(3) . . ?
C03J C035 C03F 120.2(3) . . ?
O00O C036 C02Z 116.4(3) . . ?
O00O C036 C039 123.6(3) . . ?
C039 C036 C02Z 120.1(3) . . ?
C02U C037 C02F 111.8(3) . . ?
C02U C037 H5 109.2 . . ?
C02U C037 H25 109.2 . . ?
C02F C037 H5 109.2 . . ?
C02F C037 H25 109.2 . . ?
H5 C037 H25 107.9 . . ?
C02X C038 H038 119.4 . . ?
C03H C038 C02X 121.2(4) . . ?
C03H C038 H038 119.4 . . ?
C02S C039 C036 121.8(3) . . ?
C02S C039 H039 119.1 . . ?
C036 C039 H039 119.1 . . ?
C031 C041 C03X 119.3(4) . . ?
O033 C041 C03X 122.9(4) . . ?
O033 C041 C031 117.7(4) . . ?
C031 C042 H04 109.3 . . ?
C031 C042 H26 109.3 . . ?
C032 C042 C031 111.5(3) . . ?
C032 C042 H04 109.3 . . ?
C032 C042 H26 109.3 . . ?
H04 C042 H26 108.0 . . ?
O00E C043 H6 109.5 . . ?
O00E C043 H27 109.5 . . ?
O00E C043 H28 109.5 . . ?
H6 C043 H27 109.5 . . ?
H6 C043 H28 109.5 . . ?
H27 C043 H28 109.5 . . ?
O00K C044 H7 109.5 . . ?
O00K C044 H29 109.5 . . ?
O00K C044 H30 109.5 . . ?
H7 C044 H29 109.5 . . ?
H7 C044 H30 109.5 . . ?
H29 C044 H30 109.5 . . ?
O03A C045 C04F 106.4(3) . . ?
O03A C045 H18 110.4 . . ?
O03A C045 H31 110.4 . . ?
C04F C045 H18 110.4 . . ?
C04F C045 H31 110.4 . . ?
H18 C045 H31 108.6 . . ?
O01P C046 C04R 107.9(3) . . ?
O01P C046 H14 110.1 . . ?
O01P C046 H32 110.1 . . ?
C04R C046 H14 110.1 . . ?
C04R C046 H32 110.1 . . ?
H14 C046 H32 108.4 . . ?
O00L C047 H8 109.5 . . ?
O00L C047 H33 109.5 . . ?
O00L C047 H34 109.5 . . ?
H8 C047 H33 109.5 . . ?
H8 C047 H34 109.5 . . ?
H33 C047 H34 109.5 . . ?
O00O C048 H9 109.5 . . ?
O00O C048 H35 109.5 . . ?
O00O C048 H36 109.5 . . ?
H9 C048 H35 109.5 . . ?
H9 C048 H36 109.5 . . ?
H35 C048 H36 109.5 . . ?
O00H C049 H10 109.5 . . ?
O00H C049 H37 109.5 . . ?
O00H C049 H38 109.5 . . ?
H10 C049 H37 109.5 . . ?
H10 C049 H38 109.5 . . ?
H37 C049 H38 109.5 . . ?
C04K C050 H05A 109.5 . . ?
C04K C050 H05B 109.5 . . ?
C04K C050 H05C 109.5 . . ?
H05A C050 H05B 109.5 . . ?
H05A C050 H05C 109.5 . . ?
H05B C050 H05C 109.5 . . ?
O033 C1 H1A 109.5 . . ?
O033 C1 H1B 109.5 . . ?
O033 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O033 C1A H1AA 109.5 . . ?
O033 C1A H1AB 109.5 . . ?
O033 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
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
S001 S002 2.0437(11) . ?
S001 C00X 1.783(3) . ?
S002 C01Y 1.787(3) . ?
S003 S004 2.0452(12) . ?
S003 C00U 1.788(3) . ?
S004 C01M 1.784(3) . ?
S005 S006 2.0541(12) . ?
S005 C016 1.784(3) . ?
S006 C012 1.785(3) . ?
O007 C03Z 1.416(4) . ?
O007 C015 1.375(3) . ?
O008 C01T 1.386(3) . ?
O008 C03V 1.421(4) . ?
O00D C02A 1.372(4) . ?
O00D C03U 1.431(4) . ?
O00E C01U 1.381(4) . ?
O00E C043 1.416(4) . ?
O00F C01Q 1.382(4) . ?
O00F C03C 1.416(4) . ?
O00G C04C 1.418(4) . ?
O00G C022 1.385(4) . ?
O00H C02D 1.370(4) . ?
O00H C049 1.424(4) . ?
O00I C02B 1.382(4) . ?
O00I C04Q 1.402(5) . ?
O00J C02Q 1.383(4) . ?
O00J C04A 1.435(4) . ?
O00A C00Z 1.377(4) . ?
O00A C03Q 1.428(4) . ?
O00B C01B 1.384(4) . ?
O00B C03P 1.424(4) . ?
O00C C01R 1.374(4) . ?
O00C C03O 1.424(4) . ?
O01P C04V 1.419(5) . ?
O01P C046 1.425(5) . ?
C03W H03A 0.9800 . ?
C03W H03B 0.9800 . ?
C03W H03C 0.9800 . ?
C03W O009 1.430(4) . ?
O040 C04K 1.209(6) . ?
O00S C04M 1.408(5) . ?
O00S C030 1.382(4) . ?
O00T C03M 1.379(4) . ?
O00T C04U 1.418(5) . ?
C00U C00V 1.392(4) . ?
C00U C017 1.398(4) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C018 1.383(4) . ?
C00W C01N 1.390(4) . ?
C00W C01Y 1.395(4) . ?
C00W C02G 1.517(4) . ?
C00X C018 1.405(4) . ?
C00X C019 1.388(4) . ?
O00R C03S 1.384(4) . ?
O00R C04G 1.406(5) . ?
O00Q C03H 1.390(4) . ?
O00Q C04W 1.419(5) . ?
O00P C03B 1.375(5) . ?
O00P C04J 1.406(5) . ?
O00O C036 1.381(4) . ?
O00O C048 1.415(5) . ?
O00M C04B 1.419(5) . ?
O00M C035 1.377(4) . ?
O00L C02O 1.374(4) . ?
O00L C047 1.424(5) . ?
O00N C02W 1.373(4) . ?
O00N C04H 1.428(5) . ?
O00K C02M 1.384(4) . ?
O00K C044 1.420(4) . ?
C010 C01C 1.399(4) . ?
C010 C01Q 1.386(4) . ?
C010 C026 1.512(4) . ?
C011 C01W 1.513(4) . ?
C011 C016 1.399(4) . ?
C011 C020 1.381(4) . ?
C012 C01H 1.399(4) . ?
C012 C029 1.400(4) . ?
C014 C01E 1.392(4) . ?
C014 C01T 1.391(4) . ?
C014 C02C 1.514(4) . ?
O009 C01X 1.374(4) . ?
C00Y C00Z 1.394(4) . ?
C00Y C01A 1.386(4) . ?
C00Y C028 1.518(4) . ?
C00Z C01O 1.383(4) . ?
C01A H01A 0.9500 . ?
C01A C015 1.386(4) . ?
C01B C01C 1.380(4) . ?
C01B C01G 1.391(4) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01F 1.379(4) . ?
C01D C022 1.392(4) . ?
C01E H01E 0.9500 . ?
C01E C01R 1.383(4) . ?
C01F C01U 1.397(4) . ?
C01F C02C 1.515(4) . ?
C01G C01V 1.390(4) . ?
C01G C028 1.516(4) . ?
C01H C01S 1.375(4) . ?
C01H C02H 1.520(4) . ?
C01I C01R 1.393(4) . ?
C01I C025 1.378(4) . ?
C01I C026 1.527(4) . ?
C01J H01B 0.9900 . ?
C01J H01F 0.9900 . ?
C01J C013 1.512(4) . ?
C01J C018 1.517(4) . ?
C01K C01L 1.391(4) . ?
C01K C022 1.387(4) . ?
C01K C027 1.514(4) . ?
C01L H01L 0.9500 . ?
C01L C01U 1.389(4) . ?
C01M C01S 1.402(4) . ?
C01M C02E 1.401(4) . ?
C01N H01N 0.9500 . ?
C01N C016 1.391(4) . ?
C01O H01O 0.9500 . ?
C01O C013 1.391(4) . ?
C01Q C01V 1.392(4) . ?
C01S H01S 0.9500 . ?
C01T C025 1.398(4) . ?
C01V H01V 0.9500 . ?
C01W H01G 0.9900 . ?
C01W H01H 0.9900 . ?
C01W C021 1.516(4) . ?
C01X C021 1.395(4) . ?
C01X C024 1.397(4) . ?
C01Y C020 1.390(4) . ?
C01Z C02Y 1.518(4) . ?
C01Z C02A 1.397(4) . ?
C01Z C024 1.385(4) . ?
C02H H02A 0.9900 . ?
C02H H02B 0.9900 . ?
C02H C02L 1.515(4) . ?
C02I C02J 1.389(5) . ?
C02I C03R 1.515(5) . ?
C02I C030 1.399(5) . ?
C02J H02J 0.9500 . ?
C02J C02D 1.385(5) . ?
C02K H02K 0.9500 . ?
C02K C02A 1.386(4) . ?
C02K C021 1.391(4) . ?
C02L C02R 1.376(4) . ?
C02L C03M 1.391(5) . ?
C02M C02V 1.395(5) . ?
C02M C02X 1.378(5) . ?
C02N C02V 1.388(5) . ?
C02N C03H 1.390(5) . ?
C02N C034 1.507(4) . ?
C02O C02P 1.387(5) . ?
C02O C03G 1.396(5) . ?
C02P H02P 0.9500 . ?
C02P C023 1.396(4) . ?
C02Q C02S 1.390(5) . ?
C02Q C02T 1.382(5) . ?
C02R H02R 0.9500 . ?
C02R C02W 1.390(4) . ?
C02S C02Y 1.521(4) . ?
C02S C039 1.383(5) . ?
C02T H02T 0.9500 . ?
C02T C02Z 1.394(5) . ?
C02U C03B 1.394(5) . ?
C02U C03X 1.371(5) . ?
C02U C037 1.511(5) . ?
C02V H02V 0.9500 . ?
C02W C032 1.391(5) . ?
C02X C03R 1.514(5) . ?
C02X C038 1.392(5) . ?
C02Y H02C 0.9900 . ?
C02Y H02D 0.9900 . ?
C02Z C03K 1.526(5) . ?
C02Z C036 1.389(5) . ?
C02B C03N 1.383(5) . ?
C02B C023 1.388(4) . ?
C02C H02E 0.9900 . ?
C02C H02F 0.9900 . ?
C02D C02F 1.394(5) . ?
C02E C029 1.378(4) . ?
C02E C034 1.512(4) . ?
C02F C03D 1.384(5) . ?
C02F C037 1.521(4) . ?
C02G H02G 0.9900 . ?
C02G H02H 0.9900 . ?
C02G C023 1.518(4) . ?
C03Y H03D 0.9900 . ?
C03Y H03E 0.9900 . ?
C03Y C03G 1.521(5) . ?
C03Y C03L 1.517(5) . ?
C03Z H03F 0.9800 . ?
C03Z H03G 0.9800 . ?
C03Z H03H 0.9800 . ?
O03A C04P 1.399(5) . ?
O03A C045 1.390(5) . ?
C03B C03E 1.383(5) . ?
C03C H03I 0.9800 . ?
C03C H03J 0.9800 . ?
C03C H03K 0.9800 . ?
C03D H03L 0.9500 . ?
C03D C030 1.376(5) . ?
C03E H03M 0.9500 . ?
C03E C031 1.374(6) . ?
C03F H03N 0.9500 . ?
C03F C03L 1.391(5) . ?
C03F C035 1.396(5) . ?
C03G C03N 1.381(5) . ?
C03H C038 1.379(5) . ?
C03I H03O 0.9500 . ?
C03I C03M 1.382(5) . ?
C03I C032 1.376(5) . ?
C03J C03K 1.514(5) . ?
C03J C03T 1.388(5) . ?
C03J C035 1.382(5) . ?
C03K H03P 0.9900 . ?
C03K H03Q 0.9900 . ?
C03L C03S 1.384(5) . ?
C03N H03R 0.9500 . ?
C03O H03S 0.9800 . ?
C03O H03T 0.9800 . ?
C03O H03U 0.9800 . ?
C03P H03V 0.9800 . ?
C03P H03W 0.9800 . ?
C03P H03X 0.9800 . ?
C03Q H03Y 0.9800 . ?
C03Q H 0.9800 . ?
C03Q HA 0.9800 . ?
C03R H03Z 0.9900 . ?
C03R HB 0.9900 . ?
C03S C03T 1.388(5) . ?
C03T H03 0.9500 . ?
C03U H1 0.9800 . ?
C03U HC 0.9800 . ?
C03U HD 0.9800 . ?
C03V H2 0.9800 . ?
C03V HE 0.9800 . ?
C03V HF 0.9800 . ?
C03X H3 0.9500 . ?
C03X C041 1.404(5) . ?
C04J H04A 0.9800 . ?
C04J H04B 0.9800 . ?
C04J H04C 0.9800 . ?
C04K C04Z 1.476(8) . ?
C04K C050 1.465(8) . ?
O04L C04O 1.172(7) . ?
C04M H04D 0.9800 . ?
C04M H04E 0.9800 . ?
C04M H04F 0.9800 . ?
C04N H11 0.9900 . ?
C04N HG 0.9900 . ?
C04N C04R 1.498(6) . ?
C04N C04V 1.473(6) . ?
C04O C04T 1.455(8) . ?
C04O C04X 1.480(9) . ?
C04P H15 0.9900 . ?
C04P HH 0.9900 . ?
C04P C04Y 1.502(7) . ?
C04Q H04G 0.9800 . ?
C04Q H04H 0.9800 . ?
C04Q H04I 0.9800 . ?
C04R H12 0.9900 . ?
C04R HI 0.9900 . ?
C04R C046 1.469(6) . ?
C04S H22 0.9800 . ?
C04S HJ 0.9800 . ?
C04S HK 0.9800 . ?
C04S C04I 1.497(7) . ?
C04T H20 0.9800 . ?
C04T HL 0.9800 . ?
C04T HM 0.9800 . ?
C04U H04J 0.9800 . ?
C04U H04K 0.9800 . ?
C04U H04L 0.9800 . ?
C04V H13 0.9900 . ?
C04V HN 0.9900 . ?
C04W H04M 0.9800 . ?
C04W H04N 0.9800 . ?
C04W H04O 0.9800 . ?
C04X H21 0.9800 . ?
C04X HO 0.9800 . ?
C04X HP 0.9800 . ?
C04Y H16 0.9900 . ?
C04Y HQ 0.9900 . ?
C04Y C04F 1.464(6) . ?
C04Z H19 0.9800 . ?
C04Z HR 0.9800 . ?
C04Z HS 0.9800 . ?
C04A H04P 0.9800 . ?
C04A H04Q 0.9800 . ?
C04A H04R 0.9800 . ?
C04B H04S 0.9800 . ?
C04B H04T 0.9800 . ?
C04B H04U 0.9800 . ?
C04C H04V 0.9800 . ?
C04C H04W 0.9800 . ?
C04C H04X 0.9800 . ?
O04D C04I 1.195(7) . ?
C04E H23 0.9800 . ?
C04E HT 0.9800 . ?
C04E HU 0.9800 . ?
C04E C04I 1.427(8) . ?
C04F H17 0.9900 . ?
C04F HV 0.9900 . ?
C04F C045 1.535(6) . ?
C04G H04Y 0.9800 . ?
C04G HW 0.9800 . ?
C04G HX 0.9800 . ?
C04H H04Z 0.9800 . ?
C04H HY 0.9800 . ?
C04H HZ 0.9800 . ?
C013 C015 1.392(4) . ?
C017 C019 1.378(4) . ?
C017 C027 1.531(4) . ?
C019 H019 0.9500 . ?
C020 H020 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H02I 0.9900 . ?
C026 H02L 0.9900 . ?
C027 H02M 0.9900 . ?
C027 H02N 0.9900 . ?
C028 H02O 0.9900 . ?
C028 H02Q 0.9900 . ?
C029 H029 0.9500 . ?
C031 C041 1.383(6) . ?
C031 C042 1.530(5) . ?
C032 C042 1.528(5) . ?
O033 C041 1.376(5) . ?
O033 C1 1.403(9) . ?
O033 C1A 1.671(18) . ?
C034 H4 0.9900 . ?
C034 H24 0.9900 . ?
C036 C039 1.383(5) . ?
C037 H5 0.9900 . ?
C037 H25 0.9900 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C042 H04 0.9900 . ?
C042 H26 0.9900 . ?
C043 H6 0.9800 . ?
C043 H27 0.9800 . ?
C043 H28 0.9800 . ?
C044 H7 0.9800 . ?
C044 H29 0.9800 . ?
C044 H30 0.9800 . ?
C045 H18 0.9900 . ?
C045 H31 0.9900 . ?
C046 H14 0.9900 . ?
C046 H32 0.9900 . ?
C047 H8 0.9800 . ?
C047 H33 0.9800 . ?
C047 H34 0.9800 . ?
C048 H9 0.9800 . ?
C048 H35 0.9800 . ?
C048 H36 0.9800 . ?
C049 H10 0.9800 . ?
C049 H37 0.9800 . ?
C049 H38 0.9800 . ?
C050 H05A 0.9800 . ?
C050 H05B 0.9800 . ?
C050 H05C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 S002 C01Y C00W 137.6(2) . . . . ?
S001 S002 C01Y C020 -42.0(2) . . . . ?
S001 C00X C018 C00V -178.2(2) . . . . ?
S001 C00X C018 C01J 1.0(4) . . . . ?
S001 C00X C019 C017 177.2(2) . . . . ?
S002 S001 C00X C018 147.1(2) . . . . ?
S002 S001 C00X C019 -31.3(3) . . . . ?
S002 C01Y C020 C011 178.9(2) . . . . ?
S003 S004 C01M C01S -19.0(3) . . . . ?
S003 S004 C01M C02E 158.2(2) . . . . ?
S003 C00U C00V C018 177.4(2) . . . . ?
S003 C00U C017 C019 -178.4(2) . . . . ?
S003 C00U C017 C027 2.9(4) . . . . ?
S004 S003 C00U C00V -50.6(2) . . . . ?
S004 S003 C00U C017 128.5(2) . . . . ?
S004 C01M C01S C01H 174.8(2) . . . . ?
S004 C01M C02E C029 -174.3(2) . . . . ?
S004 C01M C02E C034 5.2(4) . . . . ?
S005 S006 C012 C01H 121.7(2) . . . . ?
S005 S006 C012 C029 -55.8(2) . . . . ?
S006 S005 C016 C011 145.2(2) . . . . ?
S006 S005 C016 C01N -33.0(3) . . . . ?
S006 C012 C01H C01S -174.5(2) . . . . ?
S006 C012 C01H C02H 6.6(4) . . . . ?
S006 C012 C029 C02E 175.1(2) . . . . ?
O008 C01T C025 C01I 179.5(3) . . . . ?
O00F C01Q C01V C01G -179.0(3) . . . . ?
O00H C02D C02F C03D 179.0(3) . . . . ?
O00H C02D C02F C037 -0.4(4) . . . . ?
O00I C02B C03N C03G -178.8(3) . . . . ?
O00I C02B C023 C02P -179.9(3) . . . . ?
O00I C02B C023 C02G 3.3(4) . . . . ?
O00J C02Q C02S C02Y 2.3(5) . . . . ?
O00J C02Q C02S C039 -177.8(3) . . . . ?
O00J C02Q C02T C02Z 179.8(3) . . . . ?
O00A C00Z C01O C013 -179.6(3) . . . . ?
O00B C01B C01C C010 -178.6(3) . . . . ?
O00B C01B C01G C01V 179.0(3) . . . . ?
O00B C01B C01G C028 2.7(4) . . . . ?
C03W O009 C01X C021 170.2(3) . . . . ?
C03W O009 C01X C024 -9.4(4) . . . . ?
C00U C00V C018 C00X 1.2(4) . . . . ?
C00U C00V C018 C01J -178.0(3) . . . . ?
C00U C017 C019 C00X 0.7(4) . . . . ?
C00U C017 C027 C01K 115.3(3) . . . . ?
C00V C00U C017 C019 0.7(4) . . . . ?
C00V C00U C017 C027 -178.0(3) . . . . ?
C00W C01N C016 S005 176.5(2) . . . . ?
C00W C01N C016 C011 -1.7(5) . . . . ?
C00W C01Y C020 C011 -0.7(4) . . . . ?
C00W C02G C023 C02P -80.3(4) . . . . ?
C00W C02G C023 C02B 96.4(3) . . . . ?
O00R C03S C03T C03J 179.9(3) . . . . ?
O00Q C03H C038 C02X -179.9(3) . . . . ?
O00P C03B C03E C031 179.7(3) . . . . ?
O00O C036 C039 C02S 178.9(3) . . . . ?
O00L C02O C02P C023 -179.2(3) . . . . ?
O00L C02O C03G C03Y 0.6(5) . . . . ?
O00L C02O C03G C03N -179.6(3) . . . . ?
O00N C02W C032 C03I -179.4(3) . . . . ?
O00N C02W C032 C042 2.3(5) . . . . ?
O00K C02M C02V C02N -178.8(3) . . . . ?
O00K C02M C02X C03R 3.6(5) . . . . ?
O00K C02M C02X C038 -178.7(3) . . . . ?
C010 C01Q C01V C01G 0.9(4) . . . . ?
C011 C01W C021 C01X 81.4(3) . . . . ?
C011 C01W C021 C02K -95.0(3) . . . . ?
C012 C01H C01S C01M -0.7(4) . . . . ?
C012 C01H C02H C02L 81.4(4) . . . . ?
C014 C01E C01R O00C 179.4(3) . . . . ?
C014 C01E C01R C01I -0.3(4) . . . . ?
C014 C01T C025 C01I -0.4(4) . . . . ?
O009 C01X C021 C01W 5.9(4) . . . . ?
O009 C01X C021 C02K -177.6(2) . . . . ?
O009 C01X C024 C01Z 178.7(3) . . . . ?
C00Y C00Z C01O C013 1.7(4) . . . . ?
C00Y C01A C015 O007 -179.6(3) . . . . ?
C00Y C01A C015 C013 -0.5(4) . . . . ?
C00Z C00Y C01A C015 -2.0(4) . . . . ?
C00Z C00Y C028 C01G 84.2(3) . . . . ?
C00Z C01O C013 C01J 176.0(3) . . . . ?
C00Z C01O C013 C015 -4.1(4) . . . . ?
C01A C00Y C00Z O00A -177.4(3) . . . . ?
C01A C00Y C00Z C01O 1.4(4) . . . . ?
C01A C00Y C028 C01G -91.7(3) . . . . ?
C01B C01G C01V C01Q -0.2(4) . . . . ?
C01B C01G C028 C00Y 85.1(3) . . . . ?
C01C C010 C01Q O00F 179.3(3) . . . . ?
C01C C010 C01Q C01V -0.5(4) . . . . ?
C01C C010 C026 C01I -78.9(3) . . . . ?
C01C C01B C01G C01V -0.7(4) . . . . ?
C01C C01B C01G C028 -177.0(3) . . . . ?
C01D C01F C01U O00E -175.5(3) . . . . ?
C01D C01F C01U C01L 3.6(4) . . . . ?
C01D C01F C02C C014 -97.1(3) . . . . ?
C01E C014 C01T O008 -178.4(2) . . . . ?
C01E C014 C01T C025 1.6(4) . . . . ?
C01E C014 C02C C01F -88.8(3) . . . . ?
C01F C01D C022 O00G 179.0(3) . . . . ?
C01F C01D C022 C01K -2.8(5) . . . . ?
C01G C01B C01C C010 1.1(5) . . . . ?
C01H C012 C029 C02E -2.4(5) . . . . ?
C01H C02H C02L C02R -101.5(3) . . . . ?
C01H C02H C02L C03M 76.1(4) . . . . ?
C01J C013 C015 O007 2.6(4) . . . . ?
C01J C013 C015 C01A -176.6(3) . . . . ?
C01K C01L C01U O00E 177.1(3) . . . . ?
C01K C01L C01U C01F -1.9(5) . . . . ?
C01L C01K C022 O00G -177.2(3) . . . . ?
C01L C01K C022 C01D 4.5(4) . . . . ?
C01L C01K C027 C017 -86.2(3) . . . . ?
C01M C02E C029 C012 -0.5(4) . . . . ?
C01M C02E C034 C02N 88.5(4) . . . . ?
C01N C00W C01Y S002 179.8(2) . . . . ?
C01N C00W C01Y C020 -0.6(4) . . . . ?
C01N C00W C02G C023 -76.2(4) . . . . ?
C01O C013 C015 O007 -177.3(2) . . . . ?
C01O C013 C015 C01A 3.4(4) . . . . ?
C01Q C010 C01C C01B -0.4(4) . . . . ?
C01Q C010 C026 C01I 102.0(3) . . . . ?
C01R C01I C025 C01T -1.1(4) . . . . ?
C01R C01I C026 C010 89.4(3) . . . . ?
C01S C01H C02H C02L -97.4(3) . . . . ?
C01S C01M C02E C029 2.8(4) . . . . ?
C01S C01M C02E C034 -177.6(3) . . . . ?
C01T C014 C01E C01R -1.2(4) . . . . ?
C01T C014 C02C C01F 90.1(3) . . . . ?
C01U C01F C02C C014 82.6(3) . . . . ?
C01V C01G C028 C00Y -91.0(3) . . . . ?
C01W C011 C016 S005 4.4(4) . . . . ?
C01W C011 C016 C01N -177.4(3) . . . . ?
C01W C011 C020 C01Y 178.6(3) . . . . ?
C01Y C00W C01N C016 1.8(4) . . . . ?
C01Y C00W C02G C023 103.5(3) . . . . ?
C02H C01H C01S C01M 178.2(3) . . . . ?
C02H C02L C02R C02W 175.1(3) . . . . ?
C02H C02L C03M O00T 4.9(5) . . . . ?
C02H C02L C03M C03I -175.6(3) . . . . ?
C02I C02J C02D O00H -178.6(3) . . . . ?
C02I C02J C02D C02F 0.9(5) . . . . ?
C02J C02I C03R C02X -82.2(4) . . . . ?
C02J C02I C030 O00S 179.8(3) . . . . ?
C02J C02I C030 C03D -0.2(5) . . . . ?
C02J C02D C02F C03D -0.6(5) . . . . ?
C02J C02D C02F C037 180.0(3) . . . . ?
C02L C02R C02W O00N -178.5(3) . . . . ?
C02L C02R C02W C032 1.0(5) . . . . ?
C02M C02X C03R C02I 98.6(4) . . . . ?
C02M C02X C038 C03H -2.3(5) . . . . ?
C02N C03H C038 C02X -0.5(5) . . . . ?
C02O C02P C023 C02B -1.4(5) . . . . ?
C02O C02P C023 C02G 175.4(3) . . . . ?
C02O C03G C03N C02B -0.9(5) . . . . ?
C02P C02O C03G C03Y -179.0(3) . . . . ?
C02P C02O C03G C03N 0.7(5) . . . . ?
C02Q C02S C02Y C01Z 106.5(4) . . . . ?
C02Q C02S C039 C036 -2.0(5) . . . . ?
C02Q C02T C02Z C03K 175.6(3) . . . . ?
C02Q C02T C02Z C036 -2.0(5) . . . . ?
C02R C02L C03M O00T -177.5(3) . . . . ?
C02R C02L C03M C03I 2.0(5) . . . . ?
C02R C02W C032 C03I 1.1(5) . . . . ?
C02R C02W C032 C042 -177.2(3) . . . . ?
C02S C02Q C02T C02Z -1.2(5) . . . . ?
C02T C02Q C02S C02Y -176.8(3) . . . . ?
C02T C02Q C02S C039 3.2(5) . . . . ?
C02T C02Z C03K C03J -93.7(4) . . . . ?
C02T C02Z C036 O00O -176.9(3) . . . . ?
C02T C02Z C036 C039 3.2(5) . . . . ?
C02U C03B C03E C031 0.4(5) . . . . ?
C02U C03X C041 C031 -0.8(6) . . . . ?
C02U C03X C041 O033 -179.2(4) . . . . ?
C02V C02M C02X C03R -174.9(3) . . . . ?
C02V C02M C02X C038 2.7(5) . . . . ?
C02V C02N C03H O00Q -177.7(3) . . . . ?
C02V C02N C03H C038 2.9(5) . . . . ?
C02V C02N C034 C02E -94.0(4) . . . . ?
C02W C032 C042 C031 115.1(4) . . . . ?
C02X C02M C02V C02N -0.4(5) . . . . ?
C02Y C01Z C02A O00D 1.8(4) . . . . ?
C02Y C01Z C02A C02K -178.8(3) . . . . ?
C02Y C01Z C024 C01X 179.4(3) . . . . ?
C02Y C02S C039 C036 178.0(3) . . . . ?
C02Z C036 C039 C02S -1.2(5) . . . . ?
C02A C01Z C02Y C02S 85.8(4) . . . . ?
C02A C01Z C024 C01X -0.6(4) . . . . ?
C02A C02K C021 C01W 175.0(3) . . . . ?
C02A C02K C021 C01X -1.5(4) . . . . ?
C02C C014 C01E C01R 177.7(3) . . . . ?
C02C C014 C01T O008 2.7(4) . . . . ?
C02C C014 C01T C025 -177.3(3) . . . . ?
C02C C01F C01U O00E 4.8(4) . . . . ?
C02C C01F C01U C01L -176.1(3) . . . . ?
C02D C02F C03D C030 -0.1(5) . . . . ?
C02D C02F C037 C02U 85.4(4) . . . . ?
C02E C01M C01S C01H -2.3(5) . . . . ?
C02F C03D C030 O00S -179.5(3) . . . . ?
C02F C03D C030 C02I 0.5(5) . . . . ?
C02G C00W C01N C016 -178.5(3) . . . . ?
C02G C00W C01Y S002 0.1(4) . . . . ?
C02G C00W C01Y C020 179.7(3) . . . . ?
C03Y C03G C03N C02B 178.8(3) . . . . ?
C03Y C03L C03S O00R 2.2(5) . . . . ?
C03Y C03L C03S C03T -178.3(3) . . . . ?
C03Z O007 C015 C01A -15.6(4) . . . . ?
C03Z O007 C015 C013 165.2(3) . . . . ?
O03A C04P C04Y C04F -0.8(7) . . . . ?
C03B C02U C03X C041 -1.2(6) . . . . ?
C03B C02U C037 C02F 82.4(4) . . . . ?
C03B C03E C031 C041 -2.4(6) . . . . ?
C03B C03E C031 C042 177.5(3) . . . . ?
C03C O00F C01Q C010 -170.9(3) . . . . ?
C03C O00F C01Q C01V 9.0(4) . . . . ?
C03D C02F C037 C02U -94.0(4) . . . . ?
C03E C031 C041 C03X 2.6(6) . . . . ?
C03E C031 C041 O033 -179.0(4) . . . . ?
C03E C031 C042 C032 -90.7(5) . . . . ?
C03F C03L C03S O00R -179.8(3) . . . . ?
C03F C03L C03S C03T -0.3(5) . . . . ?
C03G C02O C02P C023 0.4(5) . . . . ?
C03G C03Y C03L C03F -94.7(4) . . . . ?
C03G C03Y C03L C03S 83.2(4) . . . . ?
C03H C02N C02V C02M -2.4(5) . . . . ?
C03H C02N C034 C02E 85.9(4) . . . . ?
C03I C032 C042 C031 -63.1(5) . . . . ?
C03K C02Z C036 O00O 5.6(5) . . . . ?
C03K C02Z C036 C039 -174.3(3) . . . . ?
C03K C03J C03T C03S 178.9(3) . . . . ?
C03K C03J C035 O00M -1.1(5) . . . . ?
C03K C03J C035 C03F -179.5(3) . . . . ?
C03L C03Y C03G C02O 81.7(4) . . . . ?
C03L C03Y C03G C03N -98.0(4) . . . . ?
C03L C03F C035 O00M -177.5(3) . . . . ?
C03L C03F C035 C03J 0.8(5) . . . . ?
C03L C03S C03T C03J 0.5(5) . . . . ?
C03M C02L C02R C02W -2.5(5) . . . . ?
C03M C03I C032 C02W -1.6(5) . . . . ?
C03M C03I C032 C042 176.7(3) . . . . ?
C03N C02B C023 C02P 1.2(5) . . . . ?
C03N C02B C023 C02G -175.5(3) . . . . ?
C03O O00C C01R C01E -2.5(4) . . . . ?
C03O O00C C01R C01I 177.2(3) . . . . ?
C03P O00B C01B C01C -10.0(4) . . . . ?
C03P O00B C01B C01G 170.3(3) . . . . ?
C03Q O00A C00Z C00Y -169.2(3) . . . . ?
C03Q O00A C00Z C01O 12.0(5) . . . . ?
C03R C02I C02J C02D 177.4(3) . . . . ?
C03R C02I C030 O00S 1.8(5) . . . . ?
C03R C02I C030 C03D -178.2(3) . . . . ?
C03R C02X C038 C03H 175.4(3) . . . . ?
C03T C03J C03K C02Z -89.2(4) . . . . ?
C03T C03J C035 O00M 177.8(3) . . . . ?
C03T C03J C035 C03F -0.6(5) . . . . ?
C03U O00D C02A C01Z -173.6(3) . . . . ?
C03U O00D C02A C02K 7.1(4) . . . . ?
C03V O008 C01T C014 169.0(3) . . . . ?
C03V O008 C01T C025 -11.0(4) . . . . ?
C03X C02U C03B O00P -178.0(3) . . . . ?
C03X C02U C03B C03E 1.4(5) . . . . ?
C03X C02U C037 C02F -98.4(4) . . . . ?
C04J O00P C03B C02U -178.2(3) . . . . ?
C04J O00P C03B C03E 2.4(5) . . . . ?
C04M O00S C030 C02I -163.4(4) . . . . ?
C04M O00S C030 C03D 16.6(5) . . . . ?
C04N C04R C046 O01P 18.4(6) . . . . ?
C04P O03A C045 C04F 26.9(5) . . . . ?
C04P C04Y C04F C045 15.7(6) . . . . ?
C04Q O00I C02B C03N -28.7(5) . . . . ?
C04Q O00I C02B C023 152.5(4) . . . . ?
C04R C04N C04V O01P 29.0(6) . . . . ?
C04U O00T C03M C02L -168.8(4) . . . . ?
C04U O00T C03M C03I 11.7(6) . . . . ?
C04V O01P C046 C04R -0.5(5) . . . . ?
C04V C04N C04R C046 -28.6(6) . . . . ?
C04W O00Q C03H C02N 166.1(4) . . . . ?
C04W O00Q C03H C038 -14.5(6) . . . . ?
C04Y C04F C045 O03A -26.1(5) . . . . ?
C04A O00J C02Q C02S 162.8(3) . . . . ?
C04A O00J C02Q C02T -18.2(5) . . . . ?
C04B O00M C035 C03F -2.8(5) . . . . ?
C04B O00M C035 C03J 178.9(3) . . . . ?
C04C O00G C022 C01D -18.2(5) . . . . ?
C04C O00G C022 C01K 163.5(4) . . . . ?
C04G O00R C03S C03L 174.2(3) . . . . ?
C04G O00R C03S C03T -5.2(5) . . . . ?
C04H O00N C02W C02R -6.7(5) . . . . ?
C04H O00N C02W C032 173.9(4) . . . . ?
C013 C01J C018 C00V -101.6(3) . . . . ?
C013 C01J C018 C00X 79.3(3) . . . . ?
C016 C011 C01W C021 85.0(3) . . . . ?
C016 C011 C020 C01Y 0.8(4) . . . . ?
C017 C00U C00V C018 -1.7(4) . . . . ?
C018 C00X C019 C017 -1.2(4) . . . . ?
C018 C01J C013 C01O -101.0(3) . . . . ?
C018 C01J C013 C015 79.1(3) . . . . ?
C019 C00X C018 C00V 0.3(4) . . . . ?
C019 C00X C018 C01J 179.4(3) . . . . ?
C019 C017 C027 C01K -63.4(4) . . . . ?
C020 C011 C01W C021 -92.7(3) . . . . ?
C020 C011 C016 S005 -177.9(2) . . . . ?
C020 C011 C016 C01N 0.3(4) . . . . ?
C021 C01X C024 C01Z -1.0(4) . . . . ?
C021 C02K C02A O00D 179.2(3) . . . . ?
C021 C02K C02A C01Z -0.1(4) . . . . ?
C022 C01D C01F C01U -1.3(4) . . . . ?
C022 C01D C01F C02C 178.4(3) . . . . ?
C022 C01K C01L C01U -2.1(4) . . . . ?
C022 C01K C027 C017 91.6(3) . . . . ?
C023 C02B C03N C03G -0.1(5) . . . . ?
C024 C01X C021 C01W -174.4(3) . . . . ?
C024 C01X C021 C02K 2.0(4) . . . . ?
C024 C01Z C02Y C02S -94.2(4) . . . . ?
C024 C01Z C02A O00D -178.2(3) . . . . ?
C024 C01Z C02A C02K 1.2(4) . . . . ?
C025 C01I C01R O00C -178.3(3) . . . . ?
C025 C01I C01R C01E 1.4(4) . . . . ?
C025 C01I C026 C010 -89.5(3) . . . . ?
C026 C010 C01C C01B -179.6(3) . . . . ?
C026 C010 C01Q O00F -1.5(4) . . . . ?
C026 C010 C01Q C01V 178.6(3) . . . . ?
C026 C01I C01R O00C 2.8(4) . . . . ?
C026 C01I C01R C01E -177.5(3) . . . . ?
C026 C01I C025 C01T 177.9(3) . . . . ?
C027 C01K C01L C01U 175.8(3) . . . . ?
C027 C01K C022 O00G 4.9(4) . . . . ?
C027 C01K C022 C01D -173.4(3) . . . . ?
C027 C017 C019 C00X 179.5(3) . . . . ?
C028 C00Y C00Z O00A 6.5(4) . . . . ?
C028 C00Y C00Z C01O -174.6(3) . . . . ?
C028 C00Y C01A C015 174.0(3) . . . . ?
C028 C01G C01V C01Q 176.1(3) . . . . ?
C029 C012 C01H C01S 2.9(4) . . . . ?
C029 C012 C01H C02H -175.9(3) . . . . ?
C029 C02E C034 C02N -92.0(4) . . . . ?
C030 C02I C02J C02D -0.5(5) . . . . ?
C030 C02I C03R C02X 95.7(4) . . . . ?
C032 C03I C03M O00T 179.5(3) . . . . ?
C032 C03I C03M C02L 0.0(6) . . . . ?
C034 C02N C02V C02M 177.5(3) . . . . ?
C034 C02N C03H O00Q 2.3(5) . . . . ?
C034 C02N C03H C038 -177.1(3) . . . . ?
C034 C02E C029 C012 179.9(3) . . . . ?
C035 C03F C03L C03Y 177.7(3) . . . . ?
C035 C03F C03L C03S -0.3(5) . . . . ?
C035 C03J C03K C02Z 89.7(4) . . . . ?
C035 C03J C03T C03S 0.0(5) . . . . ?
C036 C02Z C03K C03J 83.8(4) . . . . ?
C037 C02U C03B O00P 1.2(5) . . . . ?
C037 C02U C03B C03E -179.3(3) . . . . ?
C037 C02U C03X C041 179.6(3) . . . . ?
C037 C02F C03D C030 179.3(3) . . . . ?
C038 C02X C03R C02I -79.0(4) . . . . ?
C039 C02S C02Y C01Z -73.4(4) . . . . ?
C041 C031 C042 C032 89.3(5) . . . . ?
C042 C031 C041 C03X -177.3(4) . . . . ?
C042 C031 C041 O033 1.1(6) . . . . ?
C043 O00E C01U C01F 171.7(3) . . . . ?
C043 O00E C01U C01L -7.4(4) . . . . ?
C044 O00K C02M C02V -21.5(5) . . . . ?
C044 O00K C02M C02X 160.0(3) . . . . ?
C045 O03A C04P C04Y -16.7(6) . . . . ?
C046 O01P C04V C04N -18.1(6) . . . . ?
C047 O00L C02O C02P -4.8(5) . . . . ?
C047 O00L C02O C03G 175.5(3) . . . . ?
C048 O00O C036 C02Z 173.0(3) . . . . ?
C048 O00O C036 C039 -7.0(5) . . . . ?
C049 O00H C02D C02J -9.0(5) . . . . ?
C049 O00H C02D C02F 171.4(3) . . . . ?
C1 O033 C041 C03X -26.9(15) . . . . ?
C1 O033 C041 C031 154.7(14) . . . . ?
C1A O033 C041 C03X 24.8(13) . . . . ?
C1A O033 C041 C031 -153.6(12) . . . . ?
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 0.074 0.500 0.500 1198.5 245.7 '3 tetrahydrofuran'
2 0.000 0.500 0.000 121.0 35.3 '4 acetone'
3 0.345 0.381 0.091 13.8 2.4 '0.25 Tetrahydrofuran'
4 0.431 0.265 0.772 14.0 0.6 '0.25 Tetrahydrofuran'
5 0.569 0.735 0.228 14.0 0.5 '0.25 Tetrahydrofuran'
6 0.655 0.619 0.909 13.8 2.4 '0.25 Tetrahydrofuran'
