#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:31:02 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134196.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_7134196
loop_
_publ_author_name
'Kang, Bangxiong'
'Li, Wei'
'Jiang, Huanfeng'
'Qi, Chaorong'
_publ_section_title
;
 Metal-free four-component coupling of cyclic diarylchloronium salts,
 tetrahydrothiophene, amines and carbon dioxide.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3395
_journal_page_last               3398
_journal_paper_doi               10.1039/d4cc05919k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C23 H30 Cl N O2 S'
_chemical_formula_sum            'C23 H30 Cl N O2 S'
_chemical_formula_weight         419.99
_chemical_name_systematic
'4-((2'-chloro-4,4'-dimethyl-[1,1'-biphenyl]-3-yl)thio)butyl butylcarbamate'
_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             2024-01-01
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-08-03 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.541(2)
_cell_angle_beta                 98.294(2)
_cell_angle_gamma                90.455(2)
_cell_formula_units_Z            12
_cell_length_a                   14.5277(6)
_cell_length_b                   14.8392(6)
_cell_length_c                   32.2982(14)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.822
_cell_measurement_theta_min      2.797
_cell_volume                     6810.5(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21724
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        63.984
_diffrn_reflns_theta_max         63.983
_diffrn_reflns_theta_min         2.797
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1469 before and 0.0814 after correction.
 
For component 2:
 wR2(int) was 0.1511 before and 0.0814 after correction.
 The Ratio of minimum to maximum transmission is 0.61.

Final HKLF 4 output contains 79988 reflections, Rint = 0.1421
 (36823 with I > 3sig(I), Rint = 0.1122)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       needle
_exptl_crystal_F_000             2688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/n-Hexane'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         21724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1217P)²+21.3606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15417
_reflns_number_total             21724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05919k2.cif
_cod_data_source_block           kb_0m_4
_cod_depositor_comments          'Adding full bibliography for 7134196.cif.'
_cod_database_code               7134196
_shelx_shelxl_version_number     2019/3
_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   0.952
_shelx_estimated_absorpt_t_min   0.692
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6032(14)
 0.3968(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C017(H01O,H01P), C018(H01Q,H01R), C18(H18A,H18B), C01B(H01C,
 H01D), C01D(H01E,H01F), C01F(H01G,H01H), C01G(H01S,H01T), C01I(H01V,H01W),
 C01J(H01Z,H), C01K(H01I,H01J), C01L(H01,HA), C16(H16A,H16B), C01N(H01K,H01L),
 C01O(H01M,H01N), C17(H17A,H17B), C15(H15A,H15B), C01W(H01X,H01Y), C01Y(H2,HB),
 C01Z(H5,HC), C028(H02Q,H02R), C02O(H02L,H02O), C02R(H02E,H02F), C02U(H02A,
 H02B), C02Y(H02C,H02D), C030(H03A,H03B), C032(H03P,H03Q), C20(H20A,H20B),
 C036(H03C,H03D), C03A(H03X,H03Y), C03D(H03M,H03N), C03L(H03K,H03L), C21(H21A,
 H21B), C03N(H14,HD), C03U(H16,HE), C03W(H17,HF), C22(H22A,H22B), C043(H04A,
 H04B), C046(H6,HI), C047(H04K,H04L), C04B(H18,HL), C04I(H04V,H04W)
3.b Aromatic/amide H refined with riding coordinates:
 N00P(H00P), N1(H1), N3(H3A), N00T(H00T), N00U(H00U), C00X(H00X), N2(H2A),
 C010(H010), C012(H012), C7(H7), C01U(H01U), C11(H11), C022(H022), C10(H10),
 C4(H4), C02B(H02J), C02G(H02S), C02I(H02K), C9(H9), C02M(H02M), C02N(H02N),
 C02P(H02P), C3(H3), C02X(H02X), C02Z(H02Z), C034(H034), C038(H038), C03B(H03),
 C03E(H03H), C03H(H13), C03I(H03I), C03J(H03J), C03O(H03O), C03P(H15),
 C03S(H03S), C03T(H03T), C03V(H03V), C03Z(H03Z), C044(H044), C048(H048),
 C04C(H04C), C04D(H04D)
3.c Idealised Me refined as rotating group:
 C02T(H02G,H02H,H02I), C14(H14A,H14B,H14C), C039(H03R,H03U,H03W), C1(H1A,H1B,
 H1C), C03Y(H03E,H03F,H03G), C042(H04,HG,HH), C049(H04M,H04N,H04O), C04A(H8,HJ,
 HK), C04E(H04S,H04T,H04U), C04F(H04P,H04Q,H04R), C04G(H04E,H04F,H04G),
 C04H(H19,HM,HN), C04J(H04H,H04I,H04J), C04K(H04X,H04Y,HO), C04L(H12,HP,HQ),
 C04M(H20,HR,HS), C23(H23A,H23B,H23C), C04O(H04Z,HT,HU)
;
_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 0.63922(11) 0.07188(10) 0.32738(4) 0.0380(3) Uani 1 1 d . . . . .
S002 S 1.00762(11) 0.07223(9) 0.34431(4) 0.0383(3) Uani 1 1 d . . . . .
S1 S 0.08041(11) 0.42962(9) 0.16479(4) 0.0357(3) Uani 1 1 d . . . . .
S004 S 0.31688(11) 0.06555(10) 0.33625(4) 0.0379(3) Uani 1 1 d . . . . .
Cl1 Cl -0.12727(11) 0.15756(10) 0.05642(4) 0.0426(3) Uani 1 1 d . . . . .
S006 S 0.76057(11) 0.42783(10) 0.16064(4) 0.0384(3) Uani 1 1 d . . . . .
Cl07 Cl 0.49549(13) 0.34422(11) 0.43547(4) 0.0500(4) Uani 1 1 d . . . . .
Cl08 Cl 0.21262(13) 0.33786(10) 0.44718(4) 0.0528(4) Uani 1 1 d . . . . .
Cl09 Cl 0.16793(11) 0.10905(11) 0.06998(5) 0.0489(4) Uani 1 1 d . . . . .
Cl0A Cl 0.78072(12) 0.38838(12) 0.43450(5) 0.0587(4) Uani 1 1 d . . . . .
Cl0B Cl 0.55603(13) 0.15359(11) 0.05651(5) 0.0538(4) Uani 1 1 d . . . . .
S00C S 0.44757(12) 0.43382(11) 0.17051(5) 0.0479(4) Uani 1 1 d . . . . .
O2 O 0.1462(2) 0.3752(2) -0.03276(11) 0.0296(8) Uani 1 1 d . . . . .
O1 O 0.0170(3) 0.3813(3) -0.08079(12) 0.0367(9) Uani 1 1 d . . . . .
O00F O 0.8326(3) 0.1252(3) 0.52473(11) 0.0339(9) Uani 1 1 d . . . . .
O00G O 0.8115(3) 0.3809(3) -0.03875(11) 0.0339(9) Uani 1 1 d . . . . .
O00H O 0.5035(2) 0.1193(2) 0.53486(11) 0.0319(9) Uani 1 1 d . . . . .
O00I O 0.6820(3) 0.3842(3) -0.08716(12) 0.0390(10) Uani 1 1 d . . . . .
O00J O 0.4074(3) 0.1103(3) 0.58351(12) 0.0380(9) Uani 1 1 d . . . . .
O00K O 1.1795(3) 0.1185(3) 0.54411(12) 0.0351(9) Uani 1 1 d . . . . .
O00L O 0.4845(3) 0.3779(3) -0.03042(14) 0.0418(10) Uani 1 1 d . . . . .
O00M O 0.7337(3) 0.1226(3) 0.57268(12) 0.0410(10) Uani 1 1 d . . . . .
O00N O 1.0782(3) 0.1229(3) 0.59172(12) 0.0420(10) Uani 1 1 d . . . . .
O00O O 0.3500(3) 0.3672(3) -0.07506(17) 0.0566(13) Uani 1 1 d . . . . .
N00P N 0.8876(3) 0.1447(3) 0.59391(14) 0.0341(11) Uani 1 1 d . . . . .
H00P H 0.942606 0.145792 0.585526 0.041 Uiso 1 1 calc R U . . .
N1 N 0.1599(3) 0.3560(3) -0.10111(14) 0.0340(11) Uani 1 1 d . . . . .
H1 H 0.219604 0.351578 -0.092250 0.041 Uiso 1 1 calc R U . . .
N3 N 0.8244(3) 0.3599(3) -0.10719(14) 0.0381(12) Uani 1 1 d . . . . .
H3A H 0.883595 0.353180 -0.097941 0.046 Uiso 1 1 calc R U . . .
C00S C 0.8696(4) 0.1702(4) 0.30846(15) 0.0328(13) Uani 1 1 d . . . . .
N00T N 0.5616(3) 0.1397(3) 0.60312(14) 0.0359(11) Uani 1 1 d . . . . .
H00T H 0.614556 0.148545 0.593894 0.043 Uiso 1 1 calc R U . . .
N00U N 1.2338(3) 0.1410(3) 0.61303(13) 0.0335(11) Uani 1 1 d . . . . .
H00U H 1.288260 0.144089 0.604366 0.040 Uiso 1 1 calc R U . . .
C00V C 0.9113(4) 0.3295(4) 0.36836(16) 0.0319(12) Uani 1 1 d . . . . .
C00W C 0.9446(4) 0.1731(4) 0.34182(15) 0.0307(12) Uani 1 1 d . . . . .
C00X C 0.5897(4) 0.2522(4) 0.34948(16) 0.0331(13) Uani 1 1 d . . . . .
H00X H 0.638304 0.256795 0.372852 0.040 Uiso 1 1 calc R U . . .
N2 N 0.4891(3) 0.3557(3) -0.09980(17) 0.0428(13) Uani 1 1 d . . . . .
H2A H 0.550032 0.359190 -0.093033 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1002(4) 0.3713(3) -0.07276(16) 0.0283(12) Uani 1 1 d . . . . .
C010 C 0.9656(4) 0.2537(3) 0.37074(16) 0.0307(12) Uani 1 1 d . . . . .
H010 H 1.017926 0.256240 0.392270 0.037 Uiso 1 1 calc R U . . .
C011 C 0.9354(4) 0.4150(4) 0.39862(17) 0.0354(13) Uani 1 1 d . . . . .
C012 C 0.2809(4) 0.2483(4) 0.35876(17) 0.0362(13) Uani 1 1 d . . . . .
H012 H 0.327258 0.248082 0.382697 0.043 Uiso 1 1 calc R U . . .
C013 C 0.2596(4) 0.1688(4) 0.33074(17) 0.0393(14) Uani 1 1 d . . . . .
C014 C 0.7825(4) 0.1207(4) 0.45069(17) 0.0329(13) Uani 1 1 d . . . . .
H01A H 0.833675 0.080105 0.443855 0.039 Uiso 1 1 calc R U . . .
H01B H 0.805178 0.184578 0.453053 0.039 Uiso 1 1 calc R U . . .
C015 C 0.4851(4) 0.1214(3) 0.57535(17) 0.0296(12) Uani 1 1 d . . . . .
C016 C 0.5736(4) 0.1701(4) 0.32231(16) 0.0325(12) Uani 1 1 d . . . . .
C017 C 0.4549(4) 0.1135(4) 0.46027(16) 0.0310(12) Uani 1 1 d . . . . .
H01O H 0.506580 0.073084 0.453977 0.037 Uiso 1 1 calc R U . . .
H01P H 0.477806 0.177427 0.462976 0.037 Uiso 1 1 calc R U . . .
C018 C 0.4247(4) 0.0970(3) 0.50156(17) 0.0299(12) Uani 1 1 d . . . . .
H01Q H 0.371718 0.135864 0.507712 0.036 Uiso 1 1 calc R U . . .
H01R H 0.404624 0.032442 0.499659 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0897(4) 0.3986(4) 0.00067(16) 0.0321(12) Uani 1 1 d . . . . .
H18A H 0.030685 0.362024 -0.005863 0.038 Uiso 1 1 calc R U . . .
H18B H 0.074521 0.463938 0.003052 0.038 Uiso 1 1 calc R U . . .
C01A C 0.7653(4) 0.3761(4) -0.07937(17) 0.0314(12) Uani 1 1 d . . . . .
C01B C 0.7543(4) 0.1046(4) 0.49192(16) 0.0290(12) Uani 1 1 d . . . . .
H01C H 0.701985 0.143946 0.498504 0.035 Uiso 1 1 calc R U . . .
H01D H 0.733448 0.040206 0.489969 0.035 Uiso 1 1 calc R U . . .
C01C C 1.1571(4) 0.1270(4) 0.58443(16) 0.0322(13) Uani 1 1 d . . . . .
C01D C 1.0566(4) 0.0933(4) 0.43208(17) 0.0318(12) Uani 1 1 d . . . . .
H01E H 1.026798 0.032648 0.431091 0.038 Uiso 1 1 calc R U . . .
H01F H 1.008945 0.139981 0.435865 0.038 Uiso 1 1 calc R U . . .
C6 C -0.0655(4) 0.0708(4) 0.07739(17) 0.0329(13) Uani 1 1 d . . . . .
C01F C 1.1367(4) 0.1103(4) 0.46957(17) 0.0339(12) Uani 1 1 d . . . . .
H01G H 1.187166 0.067633 0.464254 0.041 Uiso 1 1 calc R U . . .
H01H H 1.162345 0.173263 0.472154 0.041 Uiso 1 1 calc R U . . .
C01G C 0.4065(4) 0.0960(4) 0.38139(17) 0.0348(13) Uani 1 1 d . . . . .
H01S H 0.457952 0.053111 0.378844 0.042 Uiso 1 1 calc R U . . .
H01T H 0.431688 0.157789 0.380531 0.042 Uiso 1 1 calc R U . . .
C01H C 0.8109(4) 0.1304(4) 0.56524(16) 0.0302(12) Uani 1 1 d . . . . .
C01I C 0.3743(4) 0.0951(4) 0.42418(16) 0.0314(12) Uani 1 1 d . . . . .
H01V H 0.327127 0.142101 0.428243 0.038 Uiso 1 1 calc R U . . .
H01W H 0.344750 0.035010 0.424606 0.038 Uiso 1 1 calc R U . . .
C01J C 0.7553(4) 0.4030(4) -0.00552(17) 0.0345(13) Uani 1 1 d . . . . .
H01Z H 0.698739 0.362879 -0.011028 0.041 Uiso 1 1 calc R U . . .
H H 0.735851 0.467084 -0.004158 0.041 Uiso 1 1 calc R U . . .
C01K C 1.2294(4) 0.1513(4) 0.65841(17) 0.0392(14) Uani 1 1 d . . . . .
H01I H 1.280617 0.117233 0.672005 0.047 Uiso 1 1 calc R U . . .
H01J H 1.169980 0.123554 0.662678 0.047 Uiso 1 1 calc R U . . .
C01L C 0.8131(4) 0.3895(4) 0.03548(17) 0.0316(12) Uani 1 1 d . . . . .
H01 H 0.867821 0.432128 0.041262 0.038 Uiso 1 1 calc R U . . .
HA H 0.836073 0.326602 0.032920 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0863(4) 0.4000(4) 0.07764(16) 0.0302(12) Uani 1 1 d . . . . .
H16A H 0.060756 0.461629 0.077286 0.036 Uiso 1 1 calc R U . . .
H16B H 0.033208 0.355633 0.072880 0.036 Uiso 1 1 calc R U . . .
C01N C 1.1022(3) 0.0970(4) 0.51060(15) 0.0286(12) Uani 1 1 d . . . . .
H01K H 1.050112 0.137723 0.515723 0.034 Uiso 1 1 calc R U . . .
H01L H 1.080129 0.033136 0.509085 0.034 Uiso 1 1 calc R U . . .
C01O C 1.0946(4) 0.0977(4) 0.39086(17) 0.0337(13) Uani 1 1 d . . . . .
H01M H 1.145363 0.053950 0.388518 0.040 Uiso 1 1 calc R U . . .
H01N H 1.121638 0.159576 0.391765 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0603(4) -0.0106(4) 0.05040(18) 0.0376(14) Uani 1 1 d . . . . .
H7 H -0.089067 -0.016379 0.021753 0.045 Uiso 1 1 calc R U . . .
C01Q C 0.6875(5) -0.0820(4) 0.0508(2) 0.0448(15) Uani 1 1 d . . . . .
C01R C 0.2354(4) 0.3297(4) 0.35270(16) 0.0362(13) Uani 1 1 d . . . . .
C17 C 0.1441(4) 0.3791(4) 0.04190(16) 0.0302(12) Uani 1 1 d . . . . .
H17A H 0.202299 0.416987 0.048599 0.036 Uiso 1 1 calc R U . . .
H17B H 0.161093 0.314246 0.038971 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1426(4) 0.3960(4) 0.12076(16) 0.0335(13) Uani 1 1 d . . . . .
H15A H 0.198794 0.436116 0.124135 0.040 Uiso 1 1 calc R U . . .
H15B H 0.163562 0.332918 0.121666 0.040 Uiso 1 1 calc R U . . .
C01U C 0.8167(4) 0.2462(4) 0.30675(17) 0.0357(13) Uani 1 1 d . . . . .
H01U H 0.765960 0.244877 0.284508 0.043 Uiso 1 1 calc R U . . .
C01V C 0.2622(4) 0.4148(4) 0.38217(17) 0.0348(13) Uani 1 1 d . . . . .
C01W C 0.5609(4) 0.1459(4) 0.64851(17) 0.0391(14) Uani 1 1 d . . . . .
H01X H 0.618088 0.118637 0.661305 0.047 Uiso 1 1 calc R U . . .
H01Y H 0.506950 0.109664 0.653314 0.047 Uiso 1 1 calc R U . . .
C01X C 0.5371(4) 0.3272(4) 0.34339(17) 0.0380(13) Uani 1 1 d . . . . .
C01Y C 0.7573(4) 0.4058(4) 0.07235(17) 0.0318(13) Uani 1 1 d . . . . .
H2 H 0.707009 0.358524 0.068234 0.038 Uiso 1 1 calc R U . . .
HB H 0.728098 0.465933 0.072816 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.8191(4) 0.4031(4) 0.11472(17) 0.0335(13) Uani 1 1 d . . . . .
H5 H 0.871562 0.447679 0.117560 0.040 Uiso 1 1 calc R U . . .
HC H 0.845648 0.341813 0.114342 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0714(4) 0.2556(4) 0.21228(16) 0.0392(14) Uani 1 1 d . . . . .
H11 H -0.102805 0.257507 0.236228 0.047 Uiso 1 1 calc R U . . .
C021 C 0.1893(4) 0.1673(5) 0.29588(17) 0.0457(16) Uani 1 1 d . . . . .
C022 C 0.8343(4) 0.3249(4) 0.33627(17) 0.0371(14) Uani 1 1 d . . . . .
H022 H 0.794636 0.375276 0.334725 0.045 Uiso 1 1 calc R U . . .
C023 C 0.4995(4) 0.1617(4) 0.28824(17) 0.0363(13) Uani 1 1 d . . . . .
C024 C 0.6790(4) 0.0766(4) 0.11193(17) 0.0367(13) Uani 1 1 d . . . . .
C025 C 0.2574(4) 0.4265(4) 0.42522(18) 0.0362(13) Uani 1 1 d . . . . .
C026 C 0.7132(4) 0.3217(4) 0.16642(16) 0.0345(13) Uani 1 1 d . . . . .
C027 C 0.4348(4) 0.3664(4) -0.0696(2) 0.0427(15) Uani 1 1 d . . . . .
C028 C 0.4384(4) 0.4081(4) 0.0825(2) 0.0408(15) Uani 1 1 d . . . . .
H02Q H 0.407399 0.467325 0.083078 0.049 Uiso 1 1 calc R U . . .
H02R H 0.389761 0.359472 0.079384 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0736(4) 0.1747(4) 0.18476(17) 0.0366(13) Uani 1 1 d . . . . .
H10 H -0.105904 0.122628 0.190080 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0180(5) 0.0074(4) 0.13430(19) 0.0430(15) Uani 1 1 d . . . . .
H4 H 0.045206 0.012143 0.163139 0.052 Uiso 1 1 calc R U . . .
C02B C 0.7303(4) 0.0017(4) 0.1215(2) 0.0429(15) Uani 1 1 d . . . . .
H02J H 0.763702 0.003746 0.149150 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0135(5) -0.0835(4) 0.0650(2) 0.0451(16) Uani 1 1 d . . . . .
C13 C 0.0212(4) 0.3293(4) 0.17074(16) 0.0316(12) Uani 1 1 d . . . . .
C02E C 0.6272(4) 0.0675(4) 0.07045(18) 0.0407(14) Uani 1 1 d . . . . .
C02F C 0.2677(4) 0.0502(4) 0.0834(2) 0.0429(15) Uani 1 1 d . . . . .
C02G C 0.2588(4) 0.1873(4) 0.17007(17) 0.0386(14) Uani 1 1 d . . . . .
H02S H 0.217253 0.137480 0.169871 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0270(4) 0.0823(4) 0.11996(16) 0.0343(13) Uani 1 1 d . . . . .
C02I C 0.6413(4) 0.2335(5) 0.20996(18) 0.0438(16) Uani 1 1 d . . . . .
H02K H 0.614206 0.229744 0.234737 0.053 Uiso 1 1 calc R U . . .
C02J C 0.5580(4) 0.4160(4) 0.37093(19) 0.0422(14) Uani 1 1 d . . . . .
C8 C -0.0284(4) 0.1691(4) 0.14906(17) 0.0346(13) Uani 1 1 d . . . . .
C9 C 0.0181(4) 0.2480(4) 0.14240(16) 0.0326(12) Uani 1 1 d . . . . .
H9 H 0.048116 0.246025 0.118038 0.039 Uiso 1 1 calc R U . . .
C02M C 1.0153(4) 0.4661(4) 0.3971(2) 0.0477(16) Uani 1 1 d . . . . .
H02M H 1.055788 0.444005 0.377482 0.057 Uiso 1 1 calc R U . . .
C02N C 0.6329(5) -0.0092(4) 0.04084(19) 0.0438(16) Uani 1 1 d . . . . .
H02N H 0.598963 -0.012235 0.013209 0.053 Uiso 1 1 calc R U . . .
C02O C 0.7937(4) 0.3528(4) -0.15317(16) 0.0363(14) Uani 1 1 d . . . . .
H02L H 0.836098 0.390530 -0.165398 0.044 Uiso 1 1 calc R U . . .
H02O H 0.730502 0.377230 -0.158094 0.044 Uiso 1 1 calc R U . . .
C02P C 0.4477(4) 0.2371(5) 0.28247(18) 0.0465(16) Uani 1 1 d . . . . .
H02P H 0.398613 0.232370 0.259313 0.056 Uiso 1 1 calc R U . . .
C02Q C 0.3379(4) 0.0918(4) 0.11561(18) 0.0375(14) Uani 1 1 d . . . . .
C02R C 1.2365(5) 0.2494(4) 0.68030(19) 0.0452(16) Uani 1 1 d . . . . .
H02E H 1.294908 0.277978 0.675283 0.054 Uiso 1 1 calc R U . . .
H02F H 1.240024 0.250002 0.711181 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0258(4) 0.3335(4) 0.20665(16) 0.0333(13) Uani 1 1 d . . . . .
C02T C 0.8504(5) 0.0854(4) 0.27659(18) 0.0421(15) Uani 1 1 d . . . . .
H02G H 0.904148 0.073492 0.261616 0.063 Uiso 1 1 calc R U . . .
H02H H 0.795362 0.093644 0.256238 0.063 Uiso 1 1 calc R U . . .
H02I H 0.839189 0.033757 0.291083 0.063 Uiso 1 1 calc R U . . .
C02U C 0.7295(4) 0.1058(4) 0.37215(16) 0.0323(12) Uani 1 1 d . . . . .
H02A H 0.782993 0.065661 0.369137 0.039 Uiso 1 1 calc R U . . .
H02B H 0.751071 0.168834 0.371354 0.039 Uiso 1 1 calc R U . . .
C02V C 0.6762(4) 0.1596(4) 0.14329(17) 0.0360(13) Uani 1 1 d . . . . .
C3 C 0.0239(5) -0.0729(4) 0.1077(2) 0.0468(16) Uani 1 1 d . . . . .
H3 H 0.054299 -0.122551 0.118695 0.056 Uiso 1 1 calc R U . . .
C02X C 0.7109(4) 0.2431(4) 0.13689(16) 0.0327(13) Uani 1 1 d . . . . .
H02X H 0.734253 0.246612 0.111152 0.039 Uiso 1 1 calc R U . . .
C02Y C 0.8808(4) 0.1586(4) 0.63923(16) 0.0380(14) Uani 1 1 d . . . . .
H02C H 0.939821 0.141085 0.655090 0.046 Uiso 1 1 calc R U . . .
H02D H 0.830288 0.118421 0.644403 0.046 Uiso 1 1 calc R U . . .
C02Z C 0.4189(5) 0.0432(4) 0.1223(2) 0.0476(16) Uani 1 1 d . . . . .
H02Z H 0.468047 0.069163 0.143522 0.057 Uiso 1 1 calc R U . . .
C030 C 0.8614(5) 0.2573(4) 0.65558(18) 0.0471(16) Uani 1 1 d . . . . .
H03A H 0.913170 0.297152 0.651352 0.057 Uiso 1 1 calc R U . . .
H03B H 0.803715 0.275435 0.638984 0.057 Uiso 1 1 calc R U . . .
C14 C -0.0228(4) 0.4201(4) 0.23764(18) 0.0427(15) Uani 1 1 d . . . . .
H14A H -0.057823 0.410622 0.260492 0.064 Uiso 1 1 calc R U . . .
H14B H -0.050700 0.468899 0.223110 0.064 Uiso 1 1 calc R U . . .
H14C H 0.041953 0.437090 0.249529 0.064 Uiso 1 1 calc R U . . .
C032 C 0.4313(4) 0.3995(4) 0.0047(2) 0.0426(15) Uani 1 1 d . . . . .
H03P H 0.377301 0.356416 0.000923 0.051 Uiso 1 1 calc R U . . .
H03Q H 0.407728 0.461976 0.005261 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1263(4) 0.3465(4) -0.14647(16) 0.0323(13) Uani 1 1 d . . . . .
H20A H 0.173939 0.372736 -0.160669 0.039 Uiso 1 1 calc R U . . .
H20B H 0.069183 0.381850 -0.151005 0.039 Uiso 1 1 calc R U . . .
C034 C 0.1423(5) 0.2469(5) 0.29037(18) 0.0495(17) Uani 1 1 d . . . . .
H034 H 0.093745 0.246193 0.267194 0.059 Uiso 1 1 calc R U . . .
C035 C 0.3598(6) -0.0818(4) 0.0680(2) 0.0554(18) Uani 1 1 d . . . . .
C036 C 0.6992(4) 0.1018(4) 0.41539(16) 0.0318(12) Uani 1 1 d . . . . .
H03C H 0.651290 0.147573 0.420441 0.038 Uiso 1 1 calc R U . . .
H03D H 0.671411 0.040770 0.415611 0.038 Uiso 1 1 calc R U . . .
C037 C 0.8807(4) 0.4509(4) 0.4284(2) 0.0402(14) Uani 1 1 d . . . . .
C038 C 0.4641(4) 0.3196(4) 0.30904(19) 0.0434(15) Uani 1 1 d . . . . .
H038 H 0.426708 0.370368 0.304215 0.052 Uiso 1 1 calc R U . . .
C039 C 0.3043(5) 0.4292(4) 0.2284(2) 0.0461(16) Uani 1 1 d . . . . .
H03R H 0.365496 0.447299 0.244729 0.069 Uiso 1 1 calc R U . . .
H03U H 0.260372 0.419013 0.247667 0.069 Uiso 1 1 calc R U . . .
H03W H 0.281927 0.477551 0.212183 0.069 Uiso 1 1 calc R U . . .
C03A C 0.5033(4) 0.4078(4) 0.1236(2) 0.0463(16) Uani 1 1 d . . . . .
H03X H 0.554719 0.452961 0.125204 0.056 Uiso 1 1 calc R U . . .
H03Y H 0.530966 0.346969 0.123394 0.056 Uiso 1 1 calc R U . . .
C03B C 0.2784(5) -0.0338(4) 0.0600(2) 0.0462(16) Uani 1 1 d . . . . .
H03 H 0.230062 -0.059181 0.038273 0.055 Uiso 1 1 calc R U . . .
C03C C 0.3259(4) 0.1799(4) 0.14368(18) 0.0361(14) Uani 1 1 d . . . . .
C03D C 0.7922(5) 0.2555(4) -0.17554(19) 0.0465(16) Uani 1 1 d . . . . .
H03M H 0.777404 0.255925 -0.206411 0.056 Uiso 1 1 calc R U . . .
H03N H 0.855375 0.231322 -0.169990 0.056 Uiso 1 1 calc R U . . .
C03E C 0.1648(5) 0.3269(5) 0.31796(18) 0.0460(16) Uani 1 1 d . . . . .
H03H H 0.132090 0.380551 0.313363 0.055 Uiso 1 1 calc R U . . .
C03F C 0.3784(4) 0.3360(4) 0.1706(2) 0.0431(15) Uani 1 1 d . . . . .
C03G C 0.3122(5) 0.3426(4) 0.19840(18) 0.0407(15) Uani 1 1 d . . . . .
C03H C 0.3856(4) 0.2523(4) 0.14348(18) 0.0377(14) Uani 1 1 d . . . . .
H13 H 0.431565 0.246403 0.125195 0.045 Uiso 1 1 calc R U . . .
C03I C 0.3231(5) 0.5718(4) 0.3936(2) 0.0484(16) Uani 1 1 d . . . . .
H03I H 0.346222 0.621755 0.382474 0.058 Uiso 1 1 calc R U . . .
C03J C 0.2964(4) 0.4903(4) 0.36671(19) 0.0429(15) Uani 1 1 d . . . . .
H03J H 0.301450 0.485687 0.337476 0.051 Uiso 1 1 calc R U . . .
C03K C 0.5429(4) 0.4320(4) 0.41350(18) 0.0406(14) Uani 1 1 d . . . . .
C03L C 0.5556(6) 0.2425(5) 0.6706(2) 0.0574(19) Uani 1 1 d . . . . .
H03K H 0.497682 0.269425 0.658353 0.069 Uiso 1 1 calc R U . . .
H03L H 0.608866 0.279169 0.665429 0.069 Uiso 1 1 calc R U . . .
C21 C 0.1051(5) 0.2473(4) -0.16676(19) 0.0427(15) Uani 1 1 d . . . . .
H21A H 0.162112 0.211926 -0.161905 0.051 Uiso 1 1 calc R U . . .
H21B H 0.057114 0.221344 -0.152674 0.051 Uiso 1 1 calc R U . . .
C03N C 0.4923(4) 0.3925(4) 0.0450(2) 0.0441(15) Uani 1 1 d . . . . .
H14 H 0.544014 0.438327 0.049379 0.053 Uiso 1 1 calc R U . . .
HD H 0.519407 0.331337 0.043338 0.053 Uiso 1 1 calc R U . . .
C03O C 0.2849(5) 0.5074(4) 0.4520(2) 0.0467(16) Uani 1 1 d . . . . .
H03O H 0.282051 0.512146 0.481405 0.056 Uiso 1 1 calc R U . . .
C03P C 0.2528(5) 0.2695(4) 0.19725(18) 0.0413(15) Uani 1 1 d . . . . .
H15 H 0.206302 0.274742 0.215302 0.050 Uiso 1 1 calc R U . . .
C03Q C 0.9825(5) 0.5817(4) 0.4534(2) 0.0490(17) Uani 1 1 d . . . . .
C1 C -0.0074(6) -0.1716(4) 0.0361(2) 0.059(2) Uani 1 1 d . . . . .
H1A H -0.062092 -0.210670 0.036215 0.088 Uiso 1 1 calc R U . . .
H1B H 0.049079 -0.202569 0.045979 0.088 Uiso 1 1 calc R U . . .
H1C H -0.005287 -0.159196 0.007298 0.088 Uiso 1 1 calc R U . . .
C03S C 0.7345(5) -0.0751(4) 0.0923(2) 0.0455(16) Uani 1 1 d . . . . .
H03S H 0.770096 -0.124669 0.100396 0.055 Uiso 1 1 calc R U . . .
C03T C 0.6431(4) 0.1554(5) 0.18163(17) 0.0430(15) Uani 1 1 d . . . . .
H03T H 0.622160 0.098852 0.187908 0.052 Uiso 1 1 calc R U . . .
C03U C 0.4469(5) 0.3382(4) -0.1441(2) 0.0463(16) Uani 1 1 d . . . . .
H16 H 0.491644 0.356582 -0.161933 0.056 Uiso 1 1 calc R U . . .
HE H 0.391112 0.375541 -0.148201 0.056 Uiso 1 1 calc R U . . .
C03V C 0.5638(5) 0.5141(4) 0.4396(2) 0.0491(16) Uani 1 1 d . . . . .
H03V H 0.552026 0.521324 0.468038 0.059 Uiso 1 1 calc R U . . .
C03W C 0.4190(5) 0.2367(4) -0.1582(2) 0.0466(16) Uani 1 1 d . . . . .
H17 H 0.475553 0.199851 -0.157040 0.056 Uiso 1 1 calc R U . . .
HF H 0.379608 0.216513 -0.138459 0.056 Uiso 1 1 calc R U . . .
C22 C 0.0714(6) 0.2366(4) -0.2135(2) 0.0572(19) Uani 1 1 d . . . . .
H22A H 0.119881 0.261461 -0.227635 0.069 Uiso 1 1 calc R U . . .
H22B H 0.015061 0.272851 -0.218375 0.069 Uiso 1 1 calc R U . . .
C03Y C 0.4800(5) 0.0742(5) 0.2580(2) 0.0503(18) Uani 1 1 d . . . . .
H03E H 0.425352 0.080827 0.237156 0.075 Uiso 1 1 calc R U . . .
H03F H 0.468107 0.024701 0.273697 0.075 Uiso 1 1 calc R U . . .
H03G H 0.533964 0.059931 0.243391 0.075 Uiso 1 1 calc R U . . .
C03Z C 1.0373(5) 0.5489(4) 0.4236(2) 0.0496(17) Uani 1 1 d . . . . .
H03Z H 1.091091 0.583176 0.420964 0.059 Uiso 1 1 calc R U . . .
C040 C 0.3162(5) 0.5802(4) 0.4359(2) 0.0449(16) Uani 1 1 d . . . . .
C041 C 0.6021(5) 0.5865(4) 0.4241(2) 0.0516(17) Uani 1 1 d . . . . .
C042 C 0.6913(6) -0.1639(4) 0.0187(2) 0.061(2) Uani 1 1 d . . . . .
H04 H 0.629870 -0.176447 0.001616 0.092 Uiso 1 1 calc R U . . .
HG H 0.709396 -0.216319 0.032960 0.092 Uiso 1 1 calc R U . . .
HH H 0.737066 -0.153075 0.000354 0.092 Uiso 1 1 calc R U . . .
C043 C 0.8508(6) 0.2712(5) 0.70225(19) 0.059(2) Uani 1 1 d . . . . .
H04A H 0.796362 0.234503 0.706117 0.071 Uiso 1 1 calc R U . . .
H04B H 0.906713 0.248772 0.718548 0.071 Uiso 1 1 calc R U . . .
C044 C 0.9030(4) 0.5316(4) 0.4553(2) 0.0465(16) Uani 1 1 d . . . . .
H044 H 0.863314 0.552949 0.475396 0.056 Uiso 1 1 calc R U . . .
C045 C 0.6758(4) 0.3162(4) 0.20495(17) 0.0408(15) Uani 1 1 d . . . . .
C046 C 0.7247(6) 0.1923(5) -0.1630(2) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.661560 0.216510 -0.168403 0.074 Uiso 1 1 calc R U . . .
HI H 0.739810 0.191279 -0.132211 0.074 Uiso 1 1 calc R U . . .
C047 C 1.1545(6) 0.3065(5) 0.6652(2) 0.061(2) Uani 1 1 d . . . . .
H04K H 1.151716 0.306918 0.634390 0.074 Uiso 1 1 calc R U . . .
H04L H 1.095990 0.277306 0.669676 0.074 Uiso 1 1 calc R U . . .
C048 C 0.4307(5) -0.0413(4) 0.0995(2) 0.0556(18) Uani 1 1 d . . . . .
H048 H 0.487222 -0.071997 0.105114 0.067 Uiso 1 1 calc R U . . .
C049 C 1.0078(6) 0.6706(5) 0.4828(3) 0.064(2) Uani 1 1 d . . . . .
H04M H 1.042694 0.710711 0.468688 0.096 Uiso 1 1 calc R U . . .
H04N H 1.046160 0.658341 0.508748 0.096 Uiso 1 1 calc R U . . .
H04O H 0.950844 0.700281 0.489818 0.096 Uiso 1 1 calc R U . . .
C04A C 0.6765(5) 0.3994(5) 0.23780(19) 0.0550(19) Uani 1 1 d . . . . .
H8 H 0.740835 0.421341 0.247841 0.083 Uiso 1 1 calc R U . . .
HJ H 0.647965 0.383992 0.261640 0.083 Uiso 1 1 calc R U . . .
HK H 0.641167 0.447286 0.225346 0.083 Uiso 1 1 calc R U . . .
C04B C 0.3653(6) 0.2206(4) -0.2033(2) 0.0535(18) Uani 1 1 d . . . . .
H18 H 0.307532 0.255592 -0.204033 0.064 Uiso 1 1 calc R U . . .
HL H 0.403715 0.243582 -0.222686 0.064 Uiso 1 1 calc R U . . .
C04C C 0.5929(6) 0.4891(5) 0.3566(2) 0.061(2) Uani 1 1 d . . . . .
H04C H 0.601773 0.483205 0.327751 0.073 Uiso 1 1 calc R U . . .
C04D C 0.6163(6) 0.5724(4) 0.3827(2) 0.067(2) Uani 1 1 d . . . . .
H04D H 0.642636 0.620499 0.371353 0.080 Uiso 1 1 calc R U . . .
C04E C 0.1642(6) 0.0805(5) 0.2642(2) 0.060(2) Uani 1 1 d . . . . .
H04S H 0.110244 0.091135 0.243729 0.090 Uiso 1 1 calc R U . . .
H04T H 0.149189 0.030955 0.279278 0.090 Uiso 1 1 calc R U . . .
H04U H 0.217170 0.063788 0.249268 0.090 Uiso 1 1 calc R U . . .
C04F C 1.1605(7) 0.4032(5) 0.6874(3) 0.077(3) Uani 1 1 d . . . . .
H04P H 1.103157 0.434004 0.678597 0.116 Uiso 1 1 calc R U . . .
H04Q H 1.213730 0.435110 0.680006 0.116 Uiso 1 1 calc R U . . .
H04R H 1.168544 0.403478 0.718060 0.116 Uiso 1 1 calc R U . . .
C04G C 0.6276(8) 0.6765(5) 0.4527(3) 0.077(3) Uani 1 1 d . . . . .
H04E H 0.593351 0.681182 0.476869 0.116 Uiso 1 1 calc R U . . .
H04F H 0.611389 0.726848 0.436770 0.116 Uiso 1 1 calc R U . . .
H04G H 0.694647 0.679505 0.462843 0.116 Uiso 1 1 calc R U . . .
C04H C 0.3709(7) -0.1764(5) 0.0442(3) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.371949 -0.221235 0.063626 0.116 Uiso 1 1 calc R U . . .
HM H 0.429285 -0.178035 0.032233 0.116 Uiso 1 1 calc R U . . .
HN H 0.318547 -0.190945 0.021227 0.116 Uiso 1 1 calc R U . . .
C04I C 0.5570(7) 0.2470(6) 0.7178(2) 0.077(2) Uani 1 1 d . . . . .
H04V H 0.615157 0.220603 0.730185 0.092 Uiso 1 1 calc R U . . .
H04W H 0.503906 0.210268 0.723075 0.092 Uiso 1 1 calc R U . . .
C04J C 0.8384(9) 0.3690(6) 0.7195(3) 0.091(3) Uani 1 1 d . . . . .
H04H H 0.782379 0.391279 0.703900 0.137 Uiso 1 1 calc R U . . .
H04I H 0.892748 0.405512 0.716399 0.137 Uiso 1 1 calc R U . . .
H04J H 0.831776 0.374215 0.749545 0.137 Uiso 1 1 calc R U . . .
C04K C 0.3437(7) 0.6704(5) 0.4650(3) 0.070(2) Uani 1 1 d . . . . .
H04X H 0.400741 0.695775 0.457741 0.105 Uiso 1 1 calc R U . . .
H04Y H 0.354426 0.659633 0.494469 0.105 Uiso 1 1 calc R U . . .
HO H 0.293478 0.713552 0.461343 0.105 Uiso 1 1 calc R U . . .
C04L C 0.7235(8) 0.0956(5) -0.1859(3) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.704196 0.095088 -0.216239 0.114 Uiso 1 1 calc R U . . .
HP H 0.679627 0.057905 -0.174970 0.114 Uiso 1 1 calc R U . . .
HQ H 0.785979 0.071067 -0.181154 0.114 Uiso 1 1 calc R U . . .
C04M C 0.3404(8) 0.1200(5) -0.2188(3) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.314500 0.111704 -0.248905 0.124 Uiso 1 1 calc R U . . .
HR H 0.294221 0.099496 -0.202620 0.124 Uiso 1 1 calc R U . . .
HS H 0.396455 0.084078 -0.214823 0.124 Uiso 1 1 calc R U . . .
C23 C 0.0485(9) 0.1375(6) -0.2336(3) 0.106(4) Uani 1 1 d . . . . .
H23A H 0.033808 0.134117 -0.264413 0.158 Uiso 1 1 calc R U . . .
H23B H -0.005242 0.114934 -0.222582 0.158 Uiso 1 1 calc R U . . .
H23C H 0.102189 0.100039 -0.226795 0.158 Uiso 1 1 calc R U . . .
C04O C 0.5511(10) 0.3452(7) 0.7392(3) 0.147(4) Uani 1 1 d . . . . .
H04Z H 0.492262 0.370408 0.727838 0.221 Uiso 1 1 calc R U . . .
HT H 0.603230 0.381691 0.733684 0.221 Uiso 1 1 calc R U . . .
HU H 0.553921 0.346443 0.769769 0.221 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C016 S001 C02U 105.2(2) . . ?
C00W S002 C01O 105.2(2) . . ?
C13 S1 C15 104.6(3) . . ?
C013 S004 C01G 104.0(3) . . ?
C026 S006 C01Z 104.3(3) . . ?
C03F S00C C03A 104.5(3) . . ?
C19 O2 C18 115.1(4) . . ?
C01H O00F C01B 114.2(4) . . ?
C01A O00G C01J 115.6(4) . . ?
C015 O00H C018 115.9(4) . . ?
C01C O00K C01N 115.2(4) . . ?
C027 O00L C032 116.1(4) . . ?
C01H N00P H00P 119.8 . . ?
C01H N00P C02Y 120.4(5) . . ?
C02Y N00P H00P 119.8 . . ?
C19 N1 H1 119.7 . . ?
C19 N1 C20 120.6(5) . . ?
C20 N1 H1 119.7 . . ?
C01A N3 H3A 119.0 . . ?
C01A N3 C02O 121.9(5) . . ?
C02O N3 H3A 119.0 . . ?
C00W C00S C02T 119.5(5) . . ?
C01U C00S C00W 118.0(5) . . ?
C01U C00S C02T 122.5(5) . . ?
C015 N00T H00T 119.0 . . ?
C015 N00T C01W 122.1(5) . . ?
C01W N00T H00T 119.0 . . ?
C01C N00U H00U 119.2 . . ?
C01C N00U C01K 121.6(5) . . ?
C01K N00U H00U 119.2 . . ?
C010 C00V C011 120.6(5) . . ?
C010 C00V C022 118.8(5) . . ?
C022 C00V C011 120.6(5) . . ?
C00S C00W S002 116.5(4) . . ?
C010 C00W S002 123.6(4) . . ?
C010 C00W C00S 119.8(5) . . ?
C016 C00X H00X 119.2 . . ?
C01X C00X H00X 119.2 . . ?
C01X C00X C016 121.6(5) . . ?
C027 N2 H2A 120.2 . . ?
C027 N2 C03U 119.6(5) . . ?
C03U N2 H2A 120.2 . . ?
O1 C19 O2 123.5(5) . . ?
O1 C19 N1 126.1(5) . . ?
N1 C19 O2 110.4(4) . . ?
C00V C010 C00W 121.1(5) . . ?
C00V C010 H010 119.4 . . ?
C00W C010 H010 119.4 . . ?
C02M C011 C00V 120.2(5) . . ?
C037 C011 C00V 123.9(5) . . ?
C037 C011 C02M 115.8(5) . . ?
C013 C012 H012 119.2 . . ?
C013 C012 C01R 121.5(5) . . ?
C01R C012 H012 119.2 . . ?
C012 C013 S004 123.2(4) . . ?
C012 C013 C021 119.9(6) . . ?
C021 C013 S004 116.9(5) . . ?
H01A C014 H01B 108.2 . . ?
C01B C014 H01A 109.7 . . ?
C01B C014 H01B 109.7 . . ?
C01B C014 C036 109.8(5) . . ?
C036 C014 H01A 109.7 . . ?
C036 C014 H01B 109.7 . . ?
O00J C015 O00H 122.7(5) . . ?
O00J C015 N00T 126.1(5) . . ?
N00T C015 O00H 111.2(4) . . ?
C00X C016 S001 124.3(4) . . ?
C00X C016 C023 119.7(5) . . ?
C023 C016 S001 116.0(4) . . ?
H01O C017 H01P 108.1 . . ?
C018 C017 H01O 109.5 . . ?
C018 C017 H01P 109.5 . . ?
C018 C017 C01I 110.7(4) . . ?
C01I C017 H01O 109.5 . . ?
C01I C017 H01P 109.5 . . ?
O00H C018 C017 107.9(4) . . ?
O00H C018 H01Q 110.1 . . ?
O00H C018 H01R 110.1 . . ?
C017 C018 H01Q 110.1 . . ?
C017 C018 H01R 110.1 . . ?
H01Q C018 H01R 108.4 . . ?
O2 C18 H18A 110.0 . . ?
O2 C18 H18B 110.0 . . ?
O2 C18 C17 108.4(4) . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
O00I C01A O00G 122.7(5) . . ?
O00I C01A N3 126.8(5) . . ?
N3 C01A O00G 110.4(5) . . ?
O00F C01B C014 108.9(4) . . ?
O00F C01B H01C 109.9 . . ?
O00F C01B H01D 109.9 . . ?
C014 C01B H01C 109.9 . . ?
C014 C01B H01D 109.9 . . ?
H01C C01B H01D 108.3 . . ?
O00N C01C O00K 123.2(5) . . ?
O00N C01C N00U 126.4(5) . . ?
N00U C01C O00K 110.5(5) . . ?
H01E C01D H01F 108.2 . . ?
C01F C01D H01E 109.7 . . ?
C01F C01D H01F 109.7 . . ?
C01O C01D H01E 109.7 . . ?
C01O C01D H01F 109.7 . . ?
C01O C01D C01F 109.6(4) . . ?
C7 C6 Cl1 117.1(4) . . ?
C7 C6 C5 122.3(5) . . ?
C5 C6 Cl1 120.5(4) . . ?
C01D C01F H01G 109.5 . . ?
C01D C01F H01H 109.5 . . ?
H01G C01F H01H 108.1 . . ?
C01N C01F C01D 110.6(4) . . ?
C01N C01F H01G 109.5 . . ?
C01N C01F H01H 109.5 . . ?
S004 C01G H01S 108.6 . . ?
S004 C01G H01T 108.6 . . ?
H01S C01G H01T 107.6 . . ?
C01I C01G S004 114.7(4) . . ?
C01I C01G H01S 108.6 . . ?
C01I C01G H01T 108.6 . . ?
O00M C01H O00F 123.3(5) . . ?
O00M C01H N00P 125.8(5) . . ?
N00P C01H O00F 110.9(4) . . ?
C017 C01I C01G 111.6(4) . . ?
C017 C01I H01V 109.3 . . ?
C017 C01I H01W 109.3 . . ?
C01G C01I H01V 109.3 . . ?
C01G C01I H01W 109.3 . . ?
H01V C01I H01W 108.0 . . ?
O00G C01J H01Z 110.2 . . ?
O00G C01J H 110.2 . . ?
O00G C01J C01L 107.7(4) . . ?
H01Z C01J H 108.5 . . ?
C01L C01J H01Z 110.2 . . ?
C01L C01J H 110.2 . . ?
N00U C01K H01I 108.7 . . ?
N00U C01K H01J 108.7 . . ?
N00U C01K C02R 114.1(5) . . ?
H01I C01K H01J 107.6 . . ?
C02R C01K H01I 108.7 . . ?
C02R C01K H01J 108.7 . . ?
C01J C01L H01 109.3 . . ?
C01J C01L HA 109.3 . . ?
C01J C01L C01Y 111.5(4) . . ?
H01 C01L HA 108.0 . . ?
C01Y C01L H01 109.3 . . ?
C01Y C01L HA 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.3(4) . . ?
O00K C01N C01F 107.1(4) . . ?
O00K C01N H01K 110.3 . . ?
O00K C01N H01L 110.3 . . ?
C01F C01N H01K 110.3 . . ?
C01F C01N H01L 110.3 . . ?
H01K C01N H01L 108.5 . . ?
S002 C01O H01M 108.9 . . ?
S002 C01O H01N 108.9 . . ?
C01D C01O S002 113.5(4) . . ?
C01D C01O H01M 108.9 . . ?
C01D C01O H01N 108.9 . . ?
H01M C01O H01N 107.7 . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.5(5) . . ?
C2 C7 H7 119.7 . . ?
C02N C01Q C03S 117.1(5) . . ?
C02N C01Q C042 120.2(6) . . ?
C03S C01Q C042 122.7(6) . . ?
C012 C01R C01V 120.5(5) . . ?
C03E C01R C012 117.8(5) . . ?
C03E C01R C01V 121.8(5) . . ?
C18 C17 C16 110.2(4) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
S1 C15 H15A 108.7 . . ?
S1 C15 H15B 108.7 . . ?
C16 C15 S1 114.4(4) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C00S C01U H01U 118.7 . . ?
C00S C01U C022 122.7(5) . . ?
C022 C01U H01U 118.7 . . ?
C025 C01V C01R 124.6(5) . . ?
C025 C01V C03J 116.1(5) . . ?
C03J C01V C01R 119.4(5) . . ?
N00T C01W H01X 108.9 . . ?
N00T C01W H01Y 108.9 . . ?
N00T C01W C03L 113.3(5) . . ?
H01X C01W H01Y 107.7 . . ?
C03L C01W H01X 108.9 . . ?
C03L C01W H01Y 108.9 . . ?
C00X C01X C02J 121.4(5) . . ?
C00X C01X C038 119.0(5) . . ?
C038 C01X C02J 119.5(5) . . ?
C01L C01Y H2 109.3 . . ?
C01L C01Y HB 109.3 . . ?
C01L C01Y C01Z 111.4(4) . . ?
H2 C01Y HB 108.0 . . ?
C01Z C01Y H2 109.3 . . ?
C01Z C01Y HB 109.3 . . ?
S006 C01Z H5 108.6 . . ?
S006 C01Z HC 108.6 . . ?
C01Y C01Z S006 114.8(4) . . ?
C01Y C01Z H5 108.6 . . ?
C01Y C01Z HC 108.6 . . ?
H5 C01Z HC 107.6 . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C12 C11 C10 123.1(5) . . ?
C013 C021 C04E 121.3(6) . . ?
C034 C021 C013 118.8(6) . . ?
C034 C021 C04E 119.9(6) . . ?
C00V C022 H022 120.3 . . ?
C01U C022 C00V 119.5(5) . . ?
C01U C022 H022 120.3 . . ?
C016 C023 C03Y 121.3(5) . . ?
C02P C023 C016 118.1(5) . . ?
C02P C023 C03Y 120.6(5) . . ?
C02B C024 C02E 115.9(5) . . ?
C02B C024 C02V 122.0(5) . . ?
C02E C024 C02V 122.0(5) . . ?
C01V C025 Cl08 119.5(4) . . ?
C01V C025 C03O 122.6(6) . . ?
C03O C025 Cl08 117.8(5) . . ?
C02X C026 S006 124.7(4) . . ?
C02X C026 C045 118.1(5) . . ?
C045 C026 S006 117.2(4) . . ?
O00O C027 O00L 121.6(6) . . ?
O00O C027 N2 126.2(6) . . ?
N2 C027 O00L 112.2(5) . . ?
H02Q C028 H02R 108.1 . . ?
C03A C028 H02Q 109.6 . . ?
C03A C028 H02R 109.6 . . ?
C03A C028 C03N 110.5(5) . . ?
C03N C028 H02Q 109.6 . . ?
C03N C028 H02R 109.6 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C8 120.2(6) . . ?
C8 C10 H10 119.9 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(6) . . ?
C024 C02B H02J 118.8 . . ?
C03S C02B C024 122.4(6) . . ?
C03S C02B H02J 118.8 . . ?
C7 C2 C3 117.4(5) . . ?
C7 C2 C1 121.0(6) . . ?
C3 C2 C1 121.5(6) . . ?
C9 C13 S1 123.8(4) . . ?
C9 C13 C12 119.5(5) . . ?
C12 C13 S1 116.7(4) . . ?
C024 C02E Cl0B 119.6(4) . . ?
C02N C02E Cl0B 118.9(5) . . ?
C02N C02E C024 121.5(6) . . ?
C02Q C02F Cl09 119.5(4) . . ?
C03B C02F Cl09 118.3(5) . . ?
C03B C02F C02Q 122.1(6) . . ?
C03C C02G H02S 120.4 . . ?
C03C C02G C03P 119.2(6) . . ?
C03P C02G H02S 120.4 . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 C8 123.5(5) . . ?
C4 C5 C8 120.1(5) . . ?
C03T C02I H02K 117.9 . . ?
C045 C02I H02K 117.9 . . ?
C045 C02I C03T 124.3(6) . . ?
C03K C02J C01X 123.1(5) . . ?
C04C C02J C01X 122.0(6) . . ?
C04C C02J C03K 115.0(6) . . ?
C10 C8 C5 121.2(5) . . ?
C10 C8 C9 117.8(5) . . ?
C9 C8 C5 121.0(5) . . ?
C13 C9 C8 121.6(5) . . ?
C13 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C011 C02M H02M 119.2 . . ?
C011 C02M C03Z 121.6(6) . . ?
C03Z C02M H02M 119.2 . . ?
C01Q C02N H02N 119.4 . . ?
C02E C02N C01Q 121.3(6) . . ?
C02E C02N H02N 119.4 . . ?
N3 C02O H02L 109.1 . . ?
N3 C02O H02O 109.1 . . ?
N3 C02O C03D 112.4(5) . . ?
H02L C02O H02O 107.9 . . ?
C03D C02O H02L 109.1 . . ?
C03D C02O H02O 109.1 . . ?
C023 C02P H02P 118.7 . . ?
C023 C02P C038 122.7(5) . . ?
C038 C02P H02P 118.7 . . ?
C02F C02Q C03C 123.5(5) . . ?
C02Z C02Q C02F 116.1(5) . . ?
C02Z C02Q C03C 120.3(5) . . ?
C01K C02R H02E 108.9 . . ?
C01K C02R H02F 108.9 . . ?
C01K C02R C047 113.4(5) . . ?
H02E C02R H02F 107.7 . . ?
C047 C02R H02E 108.9 . . ?
C047 C02R H02F 108.9 . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 C14 121.9(5) . . ?
C13 C12 C14 120.3(5) . . ?
C00S C02T H02G 109.5 . . ?
C00S C02T H02H 109.5 . . ?
C00S C02T H02I 109.5 . . ?
H02G C02T H02H 109.5 . . ?
H02G C02T H02I 109.5 . . ?
H02H C02T H02I 109.5 . . ?
S001 C02U H02A 108.6 . . ?
S001 C02U H02B 108.6 . . ?
H02A C02U H02B 107.6 . . ?
C036 C02U S001 114.5(4) . . ?
C036 C02U H02A 108.6 . . ?
C036 C02U H02B 108.6 . . ?
C02X C02V C024 121.4(5) . . ?
C02X C02V C03T 117.7(5) . . ?
C03T C02V C024 120.8(5) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C026 C02X H02X 118.5 . . ?
C02V C02X C026 123.0(5) . . ?
C02V C02X H02X 118.5 . . ?
N00P C02Y H02C 109.2 . . ?
N00P C02Y H02D 109.2 . . ?
N00P C02Y C030 112.0(5) . . ?
H02C C02Y H02D 107.9 . . ?
C030 C02Y H02C 109.2 . . ?
C030 C02Y H02D 109.2 . . ?
C02Q C02Z H02Z 118.7 . . ?
C048 C02Z C02Q 122.7(6) . . ?
C048 C02Z H02Z 118.7 . . ?
C02Y C030 H03A 109.2 . . ?
C02Y C030 H03B 109.2 . . ?
H03A C030 H03B 107.9 . . ?
C043 C030 C02Y 112.1(5) . . ?
C043 C030 H03A 109.2 . . ?
C043 C030 H03B 109.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O00L C032 H03P 109.8 . . ?
O00L C032 H03Q 109.8 . . ?
O00L C032 C03N 109.2(5) . . ?
H03P C032 H03Q 108.3 . . ?
C03N C032 H03P 109.8 . . ?
C03N C032 H03Q 109.8 . . ?
N1 C20 H20A 109.0 . . ?
N1 C20 H20B 109.0 . . ?
N1 C20 C21 112.8(5) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C021 C034 H034 119.4 . . ?
C03E C034 C021 121.2(6) . . ?
C03E C034 H034 119.4 . . ?
C03B C035 C048 118.2(6) . . ?
C03B C035 C04H 121.3(7) . . ?
C048 C035 C04H 120.5(7) . . ?
C014 C036 C02U 110.6(4) . . ?
C014 C036 H03C 109.5 . . ?
C014 C036 H03D 109.5 . . ?
C02U C036 H03C 109.5 . . ?
C02U C036 H03D 109.5 . . ?
H03C C036 H03D 108.1 . . ?
C011 C037 Cl0A 119.2(4) . . ?
C044 C037 Cl0A 117.7(5) . . ?
C044 C037 C011 123.0(6) . . ?
C01X C038 H038 120.5 . . ?
C02P C038 C01X 118.9(5) . . ?
C02P C038 H038 120.5 . . ?
H03R C039 H03U 109.5 . . ?
H03R C039 H03W 109.5 . . ?
H03U C039 H03W 109.5 . . ?
C03G C039 H03R 109.5 . . ?
C03G C039 H03U 109.5 . . ?
C03G C039 H03W 109.5 . . ?
S00C C03A H03X 108.8 . . ?
S00C C03A H03Y 108.8 . . ?
C028 C03A S00C 114.0(4) . . ?
C028 C03A H03X 108.8 . . ?
C028 C03A H03Y 108.8 . . ?
H03X C03A H03Y 107.7 . . ?
C02F C03B C035 120.6(6) . . ?
C02F C03B H03 119.7 . . ?
C035 C03B H03 119.7 . . ?
C02G C03C C02Q 121.0(5) . . ?
C03H C03C C02G 120.6(5) . . ?
C03H C03C C02Q 118.4(5) . . ?
C02O C03D H03M 108.5 . . ?
C02O C03D H03N 108.5 . . ?
H03M C03D H03N 107.5 . . ?
C046 C03D C02O 115.1(6) . . ?
C046 C03D H03M 108.5 . . ?
C046 C03D H03N 108.5 . . ?
C01R C03E H03H 119.7 . . ?
C034 C03E C01R 120.7(6) . . ?
C034 C03E H03H 119.7 . . ?
C03G C03F S00C 117.6(5) . . ?
C03G C03F C03H 119.2(6) . . ?
C03H C03F S00C 123.2(5) . . ?
C03F C03G C039 120.7(6) . . ?
C03P C03G C039 120.2(6) . . ?
C03P C03G C03F 119.1(5) . . ?
C03C C03H C03F 120.1(6) . . ?
C03C C03H H13 119.9 . . ?
C03F C03H H13 119.9 . . ?
C03J C03I H03I 119.7 . . ?
C040 C03I H03I 119.7 . . ?
C040 C03I C03J 120.6(6) . . ?
C01V C03J H03J 119.4 . . ?
C03I C03J C01V 121.1(6) . . ?
C03I C03J H03J 119.4 . . ?
C02J C03K Cl07 119.5(5) . . ?
C03V C03K Cl07 117.1(5) . . ?
C03V C03K C02J 123.4(6) . . ?
C01W C03L H03K 109.2 . . ?
C01W C03L H03L 109.2 . . ?
C01W C03L C04I 112.2(6) . . ?
H03K C03L H03L 107.9 . . ?
C04I C03L H03K 109.2 . . ?
C04I C03L H03L 109.2 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.3(5) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C028 C03N H14 109.3 . . ?
C028 C03N HD 109.3 . . ?
C032 C03N C028 111.4(5) . . ?
C032 C03N H14 109.3 . . ?
C032 C03N HD 109.3 . . ?
H14 C03N HD 108.0 . . ?
C025 C03O H03O 120.0 . . ?
C040 C03O C025 119.9(6) . . ?
C040 C03O H03O 120.0 . . ?
C02G C03P H15 119.1 . . ?
C03G C03P C02G 121.7(6) . . ?
C03G C03P H15 119.1 . . ?
C03Z C03Q C044 117.8(6) . . ?
C03Z C03Q C049 120.9(7) . . ?
C044 C03Q C049 121.3(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01Q C03S H03S 119.2 . . ?
C02B C03S C01Q 121.6(6) . . ?
C02B C03S H03S 119.2 . . ?
C02I C03T C02V 119.4(6) . . ?
C02I C03T H03T 120.3 . . ?
C02V C03T H03T 120.3 . . ?
N2 C03U H16 109.3 . . ?
N2 C03U HE 109.3 . . ?
N2 C03U C03W 111.4(5) . . ?
H16 C03U HE 108.0 . . ?
C03W C03U H16 109.3 . . ?
C03W C03U HE 109.3 . . ?
C03K C03V H03V 120.0 . . ?
C03K C03V C041 119.9(6) . . ?
C041 C03V H03V 120.0 . . ?
C03U C03W H17 109.4 . . ?
C03U C03W HF 109.4 . . ?
H17 C03W HF 108.0 . . ?
C04B C03W C03U 111.0(5) . . ?
C04B C03W H17 109.4 . . ?
C04B C03W HF 109.4 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.3(6) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C023 C03Y H03E 109.5 . . ?
C023 C03Y H03F 109.5 . . ?
C023 C03Y H03G 109.5 . . ?
H03E C03Y H03F 109.5 . . ?
H03E C03Y H03G 109.5 . . ?
H03F C03Y H03G 109.5 . . ?
C02M C03Z H03Z 119.4 . . ?
C03Q C03Z C02M 121.1(6) . . ?
C03Q C03Z H03Z 119.4 . . ?
C03I C040 C04K 120.3(6) . . ?
C03O C040 C03I 119.6(6) . . ?
C03O C040 C04K 120.1(6) . . ?
C03V C041 C04G 120.6(7) . . ?
C04D C041 C03V 117.4(6) . . ?
C04D C041 C04G 122.0(7) . . ?
C01Q C042 H04 109.5 . . ?
C01Q C042 HG 109.5 . . ?
C01Q C042 HH 109.5 . . ?
H04 C042 HG 109.5 . . ?
H04 C042 HH 109.5 . . ?
HG C042 HH 109.5 . . ?
C030 C043 H04A 109.0 . . ?
C030 C043 H04B 109.0 . . ?
H04A C043 H04B 107.8 . . ?
C04J C043 C030 112.7(6) . . ?
C04J C043 H04A 109.0 . . ?
C04J C043 H04B 109.0 . . ?
C037 C044 C03Q 120.6(6) . . ?
C037 C044 H044 119.7 . . ?
C03Q C044 H044 119.7 . . ?
C026 C045 C04A 120.1(6) . . ?
C02I C045 C026 117.3(5) . . ?
C02I C045 C04A 122.6(6) . . ?
C03D C046 H6 108.6 . . ?
C03D C046 HI 108.6 . . ?
C03D C046 C04L 114.5(7) . . ?
H6 C046 HI 107.6 . . ?
C04L C046 H6 108.6 . . ?
C04L C046 HI 108.6 . . ?
C02R C047 H04K 108.9 . . ?
C02R C047 H04L 108.9 . . ?
H04K C047 H04L 107.7 . . ?
C04F C047 C02R 113.5(7) . . ?
C04F C047 H04K 108.9 . . ?
C04F C047 H04L 108.9 . . ?
C02Z C048 C035 120.4(6) . . ?
C02Z C048 H048 119.8 . . ?
C035 C048 H048 119.8 . . ?
C03Q C049 H04M 109.5 . . ?
C03Q C049 H04N 109.5 . . ?
C03Q C049 H04O 109.5 . . ?
H04M C049 H04N 109.5 . . ?
H04M C049 H04O 109.5 . . ?
H04N C049 H04O 109.5 . . ?
C045 C04A H8 109.5 . . ?
C045 C04A HJ 109.5 . . ?
C045 C04A HK 109.5 . . ?
H8 C04A HJ 109.5 . . ?
H8 C04A HK 109.5 . . ?
HJ C04A HK 109.5 . . ?
C03W C04B H18 109.2 . . ?
C03W C04B HL 109.2 . . ?
H18 C04B HL 107.9 . . ?
C04M C04B C03W 112.2(6) . . ?
C04M C04B H18 109.2 . . ?
C04M C04B HL 109.2 . . ?
C02J C04C H04C 118.7 . . ?
C02J C04C C04D 122.6(7) . . ?
C04D C04C H04C 118.7 . . ?
C041 C04D C04C 121.7(7) . . ?
C041 C04D H04D 119.2 . . ?
C04C C04D H04D 119.2 . . ?
C021 C04E H04S 109.5 . . ?
C021 C04E H04T 109.5 . . ?
C021 C04E H04U 109.5 . . ?
H04S C04E H04T 109.5 . . ?
H04S C04E H04U 109.5 . . ?
H04T C04E H04U 109.5 . . ?
C047 C04F H04P 109.5 . . ?
C047 C04F H04Q 109.5 . . ?
C047 C04F H04R 109.5 . . ?
H04P C04F H04Q 109.5 . . ?
H04P C04F H04R 109.5 . . ?
H04Q C04F H04R 109.5 . . ?
C041 C04G H04E 109.5 . . ?
C041 C04G H04F 109.5 . . ?
C041 C04G H04G 109.5 . . ?
H04E C04G H04F 109.5 . . ?
H04E C04G H04G 109.5 . . ?
H04F C04G H04G 109.5 . . ?
C035 C04H H19 109.5 . . ?
C035 C04H HM 109.5 . . ?
C035 C04H HN 109.5 . . ?
H19 C04H HM 109.5 . . ?
H19 C04H HN 109.5 . . ?
HM C04H HN 109.5 . . ?
C03L C04I H04V 109.4 . . ?
C03L C04I H04W 109.4 . . ?
C03L C04I C04O 111.0(7) . . ?
H04V C04I H04W 108.0 . . ?
C04O C04I H04V 109.4 . . ?
C04O C04I H04W 109.4 . . ?
C043 C04J H04H 109.5 . . ?
C043 C04J H04I 109.5 . . ?
C043 C04J H04J 109.5 . . ?
H04H C04J H04I 109.5 . . ?
H04H C04J H04J 109.5 . . ?
H04I C04J H04J 109.5 . . ?
C040 C04K H04X 109.5 . . ?
C040 C04K H04Y 109.5 . . ?
C040 C04K HO 109.5 . . ?
H04X C04K H04Y 109.5 . . ?
H04X C04K HO 109.5 . . ?
H04Y C04K HO 109.5 . . ?
C046 C04L H12 109.5 . . ?
C046 C04L HP 109.5 . . ?
C046 C04L HQ 109.5 . . ?
H12 C04L HP 109.5 . . ?
H12 C04L HQ 109.5 . . ?
HP C04L HQ 109.5 . . ?
C04B C04M H20 109.5 . . ?
C04B C04M HR 109.5 . . ?
C04B C04M HS 109.5 . . ?
H20 C04M HR 109.5 . . ?
H20 C04M HS 109.5 . . ?
HR C04M HS 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C04I C04O H04Z 109.5 . . ?
C04I C04O HT 109.5 . . ?
C04I C04O HU 109.5 . . ?
H04Z C04O HT 109.5 . . ?
H04Z C04O HU 109.5 . . ?
HT C04O HU 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 C016 1.764(5) . ?
S001 C02U 1.814(5) . ?
S002 C00W 1.766(5) . ?
S002 C01O 1.810(6) . ?
S1 C15 1.804(5) . ?
S1 C13 1.762(6) . ?
S004 C013 1.769(6) . ?
S004 C01G 1.809(6) . ?
Cl1 C6 1.739(5) . ?
S006 C01Z 1.807(6) . ?
S006 C026 1.759(6) . ?
Cl07 C03K 1.754(6) . ?
Cl08 C025 1.747(6) . ?
Cl09 C02F 1.732(7) . ?
Cl0A C037 1.768(7) . ?
Cl0B C02E 1.721(6) . ?
S00C C03A 1.812(7) . ?
S00C C03F 1.759(7) . ?
O2 C19 1.359(6) . ?
O2 C18 1.452(6) . ?
O1 C19 1.214(6) . ?
O00F C01B 1.436(6) . ?
O00F C01H 1.381(6) . ?
O00G C01A 1.376(6) . ?
O00G C01J 1.442(6) . ?
O00H C015 1.368(7) . ?
O00H C018 1.453(6) . ?
O00I C01A 1.212(7) . ?
O00J C015 1.211(7) . ?
O00K C01C 1.375(7) . ?
O00K C01N 1.440(6) . ?
O00L C027 1.350(8) . ?
O00L C032 1.460(8) . ?
O00M C01H 1.190(7) . ?
O00N C01C 1.205(7) . ?
O00O C027 1.220(7) . ?
N00P H00P 0.8800 . ?
N00P C01H 1.336(7) . ?
N00P C02Y 1.465(7) . ?
N1 H1 0.8800 . ?
N1 C19 1.346(7) . ?
N1 C20 1.461(7) . ?
N3 H3A 0.8800 . ?
N3 C01A 1.328(7) . ?
N3 C02O 1.476(7) . ?
C00S C00W 1.413(8) . ?
C00S C01U 1.373(8) . ?
C00S C02T 1.498(8) . ?
N00T H00T 0.8800 . ?
N00T C015 1.322(7) . ?
N00T C01W 1.457(7) . ?
N00U H00U 0.8800 . ?
N00U C01C 1.334(7) . ?
N00U C01K 1.461(7) . ?
C00V C010 1.384(7) . ?
C00V C011 1.488(7) . ?
C00V C022 1.404(8) . ?
C00W C010 1.406(7) . ?
C00X H00X 0.9500 . ?
C00X C016 1.388(8) . ?
C00X C01X 1.377(8) . ?
N2 H2A 0.8800 . ?
N2 C027 1.333(9) . ?
N2 C03U 1.457(8) . ?
C010 H010 0.9500 . ?
C011 C02M 1.392(9) . ?
C011 C037 1.383(8) . ?
C012 H012 0.9500 . ?
C012 C013 1.380(8) . ?
C012 C01R 1.408(8) . ?
C013 C021 1.405(8) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C01B 1.499(8) . ?
C014 C036 1.531(7) . ?
C016 C023 1.414(8) . ?
C017 H01O 0.9900 . ?
C017 H01P 0.9900 . ?
C017 C018 1.515(8) . ?
C017 C01I 1.520(7) . ?
C018 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.516(7) . ?
C01B H01C 0.9900 . ?
C01B H01D 0.9900 . ?
C01D H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01D C01F 1.544(8) . ?
C01D C01O 1.523(8) . ?
C6 C7 1.390(8) . ?
C6 C5 1.392(8) . ?
C01F H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01F C01N 1.521(7) . ?
C01G H01S 0.9900 . ?
C01G H01T 0.9900 . ?
C01G C01I 1.523(8) . ?
C01I H01V 0.9900 . ?
C01I H01W 0.9900 . ?
C01J H01Z 0.9900 . ?
C01J H 0.9900 . ?
C01J C01L 1.503(8) . ?
C01K H01I 0.9900 . ?
C01K H01J 0.9900 . ?
C01K C02R 1.516(8) . ?
C01L H01 0.9900 . ?
C01L HA 0.9900 . ?
C01L C01Y 1.526(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(7) . ?
C16 C15 1.520(7) . ?
C01N H01K 0.9900 . ?
C01N H01L 0.9900 . ?
C01O H01M 0.9900 . ?
C01O H01N 0.9900 . ?
C7 H7 0.9500 . ?
C7 C2 1.387(9) . ?
C01Q C02N 1.395(9) . ?
C01Q C03S 1.401(9) . ?
C01Q C042 1.482(9) . ?
C01R C01V 1.476(8) . ?
C01R C03E 1.402(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C01U H01U 0.9500 . ?
C01U C022 1.391(8) . ?
C01V C025 1.387(8) . ?
C01V C03J 1.407(9) . ?
C01W H01X 0.9900 . ?
C01W H01Y 0.9900 . ?
C01W C03L 1.511(8) . ?
C01X C02J 1.479(8) . ?
C01X C038 1.411(8) . ?
C01Y H2 0.9900 . ?
C01Y HB 0.9900 . ?
C01Y C01Z 1.531(7) . ?
C01Z H5 0.9900 . ?
C01Z HC 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.381(8) . ?
C11 C12 1.376(9) . ?
C021 C034 1.391(10) . ?
C021 C04E 1.527(9) . ?
C022 H022 0.9500 . ?
C023 C02P 1.374(9) . ?
C023 C03Y 1.503(8) . ?
C024 C02B 1.391(8) . ?
C024 C02E 1.426(8) . ?
C024 C02V 1.479(8) . ?
C025 C03O 1.390(8) . ?
C026 C02X 1.390(7) . ?
C026 C045 1.440(8) . ?
C028 H02Q 0.9900 . ?
C028 H02R 0.9900 . ?
C028 C03A 1.514(9) . ?
C028 C03N 1.525(9) . ?
C10 H10 0.9500 . ?
C10 C8 1.400(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C3 1.372(8) . ?
C02B H02J 0.9500 . ?
C02B C03S 1.375(9) . ?
C2 C3 1.394(9) . ?
C2 C1 1.500(8) . ?
C13 C9 1.398(7) . ?
C13 C12 1.423(7) . ?
C02E C02N 1.385(8) . ?
C02F C02Q 1.413(8) . ?
C02F C03B 1.381(8) . ?
C02G H02S 0.9500 . ?
C02G C03C 1.378(9) . ?
C02G C03P 1.404(8) . ?
C5 C8 1.479(8) . ?
C02I H02K 0.9500 . ?
C02I C03T 1.368(9) . ?
C02I C045 1.363(9) . ?
C02J C03K 1.409(8) . ?
C02J C04C 1.362(10) . ?
C8 C9 1.407(8) . ?
C9 H9 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C03Z 1.396(9) . ?
C02N H02N 0.9500 . ?
C02O H02L 0.9900 . ?
C02O H02O 0.9900 . ?
C02O C03D 1.513(8) . ?
C02P H02P 0.9500 . ?
C02P C038 1.385(9) . ?
C02Q C02Z 1.393(9) . ?
C02Q C03C 1.503(8) . ?
C02R H02E 0.9900 . ?
C02R H02F 0.9900 . ?
C02R C047 1.532(10) . ?
C12 C14 1.503(8) . ?
C02T H02G 0.9800 . ?
C02T H02H 0.9800 . ?
C02T H02I 0.9800 . ?
C02U H02A 0.9900 . ?
C02U H02B 0.9900 . ?
C02U C036 1.532(7) . ?
C02V C02X 1.388(8) . ?
C02V C03T 1.401(8) . ?
C3 H3 0.9500 . ?
C02X H02X 0.9500 . ?
C02Y H02C 0.9900 . ?
C02Y H02D 0.9900 . ?
C02Y C030 1.525(8) . ?
C02Z H02Z 0.9500 . ?
C02Z C048 1.383(9) . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C043 1.521(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C032 H03P 0.9900 . ?
C032 H03Q 0.9900 . ?
C032 C03N 1.483(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(8) . ?
C034 H034 0.9500 . ?
C034 C03E 1.381(9) . ?
C035 C03B 1.397(10) . ?
C035 C048 1.401(10) . ?
C035 C04H 1.519(9) . ?
C036 H03C 0.9900 . ?
C036 H03D 0.9900 . ?
C037 C044 1.378(8) . ?
C038 H038 0.9500 . ?
C039 H03R 0.9800 . ?
C039 H03U 0.9800 . ?
C039 H03W 0.9800 . ?
C039 C03G 1.505(8) . ?
C03A H03X 0.9900 . ?
C03A H03Y 0.9900 . ?
C03B H03 0.9500 . ?
C03C C03H 1.377(8) . ?
C03D H03M 0.9900 . ?
C03D H03N 0.9900 . ?
C03D C046 1.489(10) . ?
C03E H03H 0.9500 . ?
C03F C03G 1.402(9) . ?
C03F C03H 1.424(8) . ?
C03G C03P 1.374(9) . ?
C03H H13 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C03J 1.396(9) . ?
C03I C040 1.370(10) . ?
C03J H03J 0.9500 . ?
C03K C03V 1.378(9) . ?
C03L H03K 0.9900 . ?
C03L H03L 0.9900 . ?
C03L C04I 1.515(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(9) . ?
C03N H14 0.9900 . ?
C03N HD 0.9900 . ?
C03O H03O 0.9500 . ?
C03O C040 1.368(9) . ?
C03P H15 0.9500 . ?
C03Q C03Z 1.374(10) . ?
C03Q C044 1.382(10) . ?
C03Q C049 1.514(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03U H16 0.9900 . ?
C03U HE 0.9900 . ?
C03U C03W 1.542(9) . ?
C03V H03V 0.9500 . ?
C03V C041 1.395(10) . ?
C03W H17 0.9900 . ?
C03W HF 0.9900 . ?
C03W C04B 1.535(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(11) . ?
C03Y H03E 0.9800 . ?
C03Y H03F 0.9800 . ?
C03Y H03G 0.9800 . ?
C03Z H03Z 0.9500 . ?
C040 C04K 1.531(9) . ?
C041 C04D 1.368(11) . ?
C041 C04G 1.516(10) . ?
C042 H04 0.9800 . ?
C042 HG 0.9800 . ?
C042 HH 0.9800 . ?
C043 H04A 0.9900 . ?
C043 H04B 0.9900 . ?
C043 C04J 1.498(11) . ?
C044 H044 0.9500 . ?
C045 C04A 1.503(9) . ?
C046 H6 0.9900 . ?
C046 HI 0.9900 . ?
C046 C04L 1.511(10) . ?
C047 H04K 0.9900 . ?
C047 H04L 0.9900 . ?
C047 C04F 1.501(10) . ?
C048 H048 0.9500 . ?
C049 H04M 0.9800 . ?
C049 H04N 0.9800 . ?
C049 H04O 0.9800 . ?
C04A H8 0.9800 . ?
C04A HJ 0.9800 . ?
C04A HK 0.9800 . ?
C04B H18 0.9900 . ?
C04B HL 0.9900 . ?
C04B C04M 1.526(10) . ?
C04C H04C 0.9500 . ?
C04C C04D 1.398(10) . ?
C04D H04D 0.9500 . ?
C04E H04S 0.9800 . ?
C04E H04T 0.9800 . ?
C04E H04U 0.9800 . ?
C04F H04P 0.9800 . ?
C04F H04Q 0.9800 . ?
C04F H04R 0.9800 . ?
C04G H04E 0.9800 . ?
C04G H04F 0.9800 . ?
C04G H04G 0.9800 . ?
C04H H19 0.9800 . ?
C04H HM 0.9800 . ?
C04H HN 0.9800 . ?
C04I H04V 0.9900 . ?
C04I H04W 0.9900 . ?
C04I C04O 1.526(12) . ?
C04J H04H 0.9800 . ?
C04J H04I 0.9800 . ?
C04J H04J 0.9800 . ?
C04K H04X 0.9800 . ?
C04K H04Y 0.9800 . ?
C04K HO 0.9800 . ?
C04L H12 0.9800 . ?
C04L HP 0.9800 . ?
C04L HQ 0.9800 . ?
C04M H20 0.9800 . ?
C04M HR 0.9800 . ?
C04M HS 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C04O H04Z 0.9800 . ?
C04O HT 0.9800 . ?
C04O HU 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 C016 C023 C02P -178.6(5) . . . . ?
S001 C016 C023 C03Y -1.1(7) . . . . ?
S001 C02U C036 C014 173.4(4) . . . . ?
S002 C00W C010 C00V -177.1(4) . . . . ?
S1 C13 C9 C8 178.6(4) . . . . ?
S1 C13 C12 C11 -179.1(4) . . . . ?
S1 C13 C12 C14 -0.7(7) . . . . ?
S004 C013 C021 C034 179.8(5) . . . . ?
S004 C013 C021 C04E -0.4(8) . . . . ?
S004 C01G C01I C017 175.2(4) . . . . ?
Cl1 C6 C7 C2 -179.0(5) . . . . ?
Cl1 C6 C5 C4 177.4(5) . . . . ?
Cl1 C6 C5 C8 -5.3(8) . . . . ?
S006 C026 C02X C02V 177.4(5) . . . . ?
S006 C026 C045 C02I -178.3(5) . . . . ?
S006 C026 C045 C04A 1.3(8) . . . . ?
Cl07 C03K C03V C041 179.6(5) . . . . ?
Cl08 C025 C03O C040 -176.8(5) . . . . ?
Cl09 C02F C02Q C02Z -175.3(5) . . . . ?
Cl09 C02F C02Q C03C 8.9(9) . . . . ?
Cl09 C02F C03B C035 176.5(5) . . . . ?
Cl0A C037 C044 C03Q 177.2(5) . . . . ?
Cl0B C02E C02N C01Q -178.2(5) . . . . ?
S00C C03F C03G C039 -2.8(8) . . . . ?
S00C C03F C03G C03P 175.6(5) . . . . ?
S00C C03F C03H C03C -176.6(4) . . . . ?
O2 C18 C17 C16 -178.3(4) . . . . ?
O00G C01J C01L C01Y -176.5(4) . . . . ?
O00L C032 C03N C028 -176.1(5) . . . . ?
N00P C02Y C030 C043 177.9(6) . . . . ?
N1 C20 C21 C22 -179.5(6) . . . . ?
N3 C02O C03D C046 64.0(7) . . . . ?
C00S C00W C010 C00V 3.1(8) . . . . ?
C00S C01U C022 C00V 2.6(9) . . . . ?
N00T C01W C03L C04I -178.8(6) . . . . ?
N00U C01K C02R C047 64.8(7) . . . . ?
C00V C011 C02M C03Z 176.7(6) . . . . ?
C00V C011 C037 Cl0A 5.3(8) . . . . ?
C00V C011 C037 C044 -178.1(6) . . . . ?
C00W S002 C01O C01D 78.8(4) . . . . ?
C00W C00S C01U C022 0.2(9) . . . . ?
C00X C016 C023 C02P 2.2(8) . . . . ?
C00X C016 C023 C03Y 179.7(5) . . . . ?
C00X C01X C02J C03K -70.5(8) . . . . ?
C00X C01X C02J C04C 110.1(8) . . . . ?
C00X C01X C038 C02P -0.1(9) . . . . ?
N2 C03U C03W C04B 173.9(5) . . . . ?
C19 O2 C18 C17 167.3(4) . . . . ?
C19 N1 C20 C21 -93.2(6) . . . . ?
C010 C00V C011 C02M 68.0(8) . . . . ?
C010 C00V C011 C037 -114.4(7) . . . . ?
C010 C00V C022 C01U -2.5(8) . . . . ?
C011 C00V C010 C00W -178.7(5) . . . . ?
C011 C00V C022 C01U 175.9(5) . . . . ?
C011 C02M C03Z C03Q 2.4(10) . . . . ?
C011 C037 C044 C03Q 0.5(10) . . . . ?
C012 C013 C021 C034 0.0(9) . . . . ?
C012 C013 C021 C04E 179.8(6) . . . . ?
C012 C01R C01V C025 -60.2(8) . . . . ?
C012 C01R C01V C03J 118.9(6) . . . . ?
C012 C01R C03E C034 -1.1(9) . . . . ?
C013 S004 C01G C01I 84.2(5) . . . . ?
C013 C012 C01R C01V -177.4(5) . . . . ?
C013 C012 C01R C03E 2.4(9) . . . . ?
C013 C021 C034 C03E 1.2(10) . . . . ?
C015 O00H C018 C017 170.7(4) . . . . ?
C015 N00T C01W C03L -96.9(7) . . . . ?
C016 S001 C02U C036 83.2(4) . . . . ?
C016 C00X C01X C02J -176.4(5) . . . . ?
C016 C00X C01X C038 1.0(9) . . . . ?
C016 C023 C02P C038 -1.3(9) . . . . ?
C018 O00H C015 O00J -3.9(7) . . . . ?
C018 O00H C015 N00T 178.3(4) . . . . ?
C018 C017 C01I C01G -170.7(4) . . . . ?
C18 O2 C19 O1 -4.1(7) . . . . ?
C18 O2 C19 N1 175.4(4) . . . . ?
C01A O00G C01J C01L 170.6(4) . . . . ?
C01A N3 C02O C03D -106.7(6) . . . . ?
C01B O00F C01H O00M -3.2(7) . . . . ?
C01B O00F C01H N00P 176.5(4) . . . . ?
C01B C014 C036 C02U -172.7(4) . . . . ?
C01C O00K C01N C01F 168.2(4) . . . . ?
C01C N00U C01K C02R -100.1(6) . . . . ?
C01D C01F C01N O00K -177.1(4) . . . . ?
C6 C7 C2 C3 2.7(10) . . . . ?
C6 C7 C2 C1 -179.9(6) . . . . ?
C6 C5 C8 C10 118.7(7) . . . . ?
C6 C5 C8 C9 -63.2(8) . . . . ?
C01F C01D C01O S002 176.7(4) . . . . ?
C01G S004 C013 C012 -4.3(6) . . . . ?
C01G S004 C013 C021 175.9(5) . . . . ?
C01H O00F C01B C014 167.9(4) . . . . ?
C01H N00P C02Y C030 -83.7(7) . . . . ?
C01I C017 C018 O00H -177.7(4) . . . . ?
C01J O00G C01A O00I -4.4(8) . . . . ?
C01J O00G C01A N3 176.9(5) . . . . ?
C01J C01L C01Y C01Z -173.3(5) . . . . ?
C01K N00U C01C O00K -179.3(5) . . . . ?
C01K N00U C01C O00N 1.4(9) . . . . ?
C01K C02R C047 C04F 178.9(7) . . . . ?
C01L C01Y C01Z S006 176.8(4) . . . . ?
C01N O00K C01C O00N -4.7(8) . . . . ?
C01N O00K C01C N00U 175.9(4) . . . . ?
C01O S002 C00W C00S -178.2(4) . . . . ?
C01O S002 C00W C010 2.0(5) . . . . ?
C01O C01D C01F C01N -174.4(4) . . . . ?
C7 C6 C5 C4 0.4(9) . . . . ?
C7 C6 C5 C8 177.7(6) . . . . ?
C7 C2 C3 C4 -2.3(11) . . . . ?
C01R C012 C013 S004 178.3(4) . . . . ?
C01R C012 C013 C021 -1.9(9) . . . . ?
C01R C01V C025 Cl08 -2.7(8) . . . . ?
C01R C01V C025 C03O 178.8(6) . . . . ?
C01R C01V C03J C03I -179.6(6) . . . . ?
C17 C16 C15 S1 175.0(4) . . . . ?
C15 S1 C13 C9 -7.2(5) . . . . ?
C15 S1 C13 C12 173.1(4) . . . . ?
C15 C16 C17 C18 -171.0(5) . . . . ?
C01U C00S C00W S002 177.2(4) . . . . ?
C01U C00S C00W C010 -3.0(8) . . . . ?
C01V C01R C03E C034 178.7(6) . . . . ?
C01V C025 C03O C040 1.6(10) . . . . ?
C01W N00T C015 O00H 180.0(5) . . . . ?
C01W N00T C015 O00J 2.2(9) . . . . ?
C01W C03L C04I C04O -179.7(8) . . . . ?
C01X C00X C016 S001 178.7(4) . . . . ?
C01X C00X C016 C023 -2.1(8) . . . . ?
C01X C02J C03K Cl07 -1.0(8) . . . . ?
C01X C02J C03K C03V 178.8(6) . . . . ?
C01X C02J C04C C04D -177.6(7) . . . . ?
C01Z S006 C026 C02X -9.5(6) . . . . ?
C01Z S006 C026 C045 169.4(4) . . . . ?
C11 C10 C8 C5 177.8(5) . . . . ?
C11 C10 C8 C9 -0.3(8) . . . . ?
C021 C034 C03E C01R -0.7(10) . . . . ?
C022 C00V C010 C00W -0.3(8) . . . . ?
C022 C00V C011 C02M -110.4(7) . . . . ?
C022 C00V C011 C037 67.2(8) . . . . ?
C023 C02P C038 C01X 0.3(10) . . . . ?
C024 C02B C03S C01Q 0.6(10) . . . . ?
C024 C02E C02N C01Q 1.9(10) . . . . ?
C024 C02V C02X C026 -177.2(5) . . . . ?
C024 C02V C03T C02I -179.9(6) . . . . ?
C025 C01V C03J C03I -0.4(9) . . . . ?
C025 C03O C040 C03I -2.2(10) . . . . ?
C025 C03O C040 C04K 178.1(6) . . . . ?
C026 S006 C01Z C01Y 86.8(4) . . . . ?
C027 O00L C032 C03N 169.3(5) . . . . ?
C027 N2 C03U C03W -81.9(7) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C10 C11 C12 C14 -178.7(5) . . . . ?
C10 C8 C9 C13 1.3(8) . . . . ?
C4 C5 C8 C10 -64.1(8) . . . . ?
C4 C5 C8 C9 114.0(7) . . . . ?
C02B C024 C02E Cl0B 176.2(5) . . . . ?
C02B C024 C02E C02N -3.9(9) . . . . ?
C02B C024 C02V C02X 116.5(7) . . . . ?
C02B C024 C02V C03T -59.8(9) . . . . ?
C13 S1 C15 C16 86.2(4) . . . . ?
C02E C024 C02B C03S 2.7(10) . . . . ?
C02E C024 C02V C02X -65.2(8) . . . . ?
C02E C024 C02V C03T 118.5(7) . . . . ?
C02F C02Q C02Z C048 -0.7(10) . . . . ?
C02F C02Q C03C C02G 61.7(8) . . . . ?
C02F C02Q C03C C03H -120.4(7) . . . . ?
C02G C03C C03H C03F -0.1(9) . . . . ?
C5 C6 C7 C2 -1.9(9) . . . . ?
C5 C4 C3 C2 0.9(11) . . . . ?
C5 C8 C9 C13 -176.8(5) . . . . ?
C02J C01X C038 C02P 177.4(6) . . . . ?
C02J C03K C03V C041 -0.2(10) . . . . ?
C02J C04C C04D C041 -2.4(13) . . . . ?
C9 C13 C12 C11 1.2(8) . . . . ?
C9 C13 C12 C14 179.6(5) . . . . ?
C02M C011 C037 Cl0A -177.0(5) . . . . ?
C02M C011 C037 C044 -0.5(9) . . . . ?
C02N C01Q C03S C02B -2.7(10) . . . . ?
C02O N3 C01A O00G -179.1(5) . . . . ?
C02O N3 C01A O00I 2.3(9) . . . . ?
C02O C03D C046 C04L 179.6(6) . . . . ?
C02Q C02F C03B C035 0.9(10) . . . . ?
C02Q C02Z C048 C035 0.0(11) . . . . ?
C02Q C03C C03H C03F -178.0(5) . . . . ?
C12 C11 C10 C8 -0.2(9) . . . . ?
C12 C13 C9 C8 -1.8(8) . . . . ?
C02T C00S C00W S002 -2.7(7) . . . . ?
C02T C00S C00W C010 177.2(5) . . . . ?
C02T C00S C01U C022 -180.0(6) . . . . ?
C02U S001 C016 C00X -2.6(6) . . . . ?
C02U S001 C016 C023 178.2(4) . . . . ?
C02V C024 C02B C03S -178.9(6) . . . . ?
C02V C024 C02E Cl0B -2.2(9) . . . . ?
C02V C024 C02E C02N 177.7(6) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C3 C4 C5 C8 -177.3(6) . . . . ?
C02X C026 C045 C02I 0.5(8) . . . . ?
C02X C026 C045 C04A -179.9(6) . . . . ?
C02X C02V C03T C02I 3.7(9) . . . . ?
C02Y N00P C01H O00F 176.0(5) . . . . ?
C02Y N00P C01H O00M -4.3(9) . . . . ?
C02Y C030 C043 C04J 176.0(7) . . . . ?
C02Z C02Q C03C C02G -113.9(7) . . . . ?
C02Z C02Q C03C C03H 64.0(8) . . . . ?
C032 O00L C027 O00O -5.3(8) . . . . ?
C032 O00L C027 N2 174.0(5) . . . . ?
C20 N1 C19 O2 178.3(4) . . . . ?
C20 N1 C19 O1 -2.2(9) . . . . ?
C20 C21 C22 C23 -179.0(7) . . . . ?
C036 C014 C01B O00F -178.4(4) . . . . ?
C037 C011 C02M C03Z -1.0(9) . . . . ?
C038 C01X C02J C03K 112.1(7) . . . . ?
C038 C01X C02J C04C -67.3(9) . . . . ?
C039 C03G C03P C02G -179.2(5) . . . . ?
C03A S00C C03F C03G -167.3(5) . . . . ?
C03A S00C C03F C03H 11.4(6) . . . . ?
C03A C028 C03N C032 -175.7(5) . . . . ?
C03B C02F C02Q C02Z 0.3(9) . . . . ?
C03B C02F C02Q C03C -175.5(6) . . . . ?
C03B C035 C048 C02Z 1.2(11) . . . . ?
C03C C02G C03P C03G -0.4(9) . . . . ?
C03C C02Q C02Z C048 175.2(6) . . . . ?
C03E C01R C01V C025 120.0(7) . . . . ?
C03E C01R C01V C03J -60.9(8) . . . . ?
C03F S00C C03A C028 72.2(5) . . . . ?
C03F C03G C03P C02G 2.4(9) . . . . ?
C03G C03F C03H C03C 2.1(9) . . . . ?
C03H C03F C03G C039 178.4(5) . . . . ?
C03H C03F C03G C03P -3.2(9) . . . . ?
C03J C01V C025 Cl08 178.2(4) . . . . ?
C03J C01V C025 C03O -0.3(9) . . . . ?
C03J C03I C040 C03O 1.6(10) . . . . ?
C03J C03I C040 C04K -178.8(7) . . . . ?
C03K C02J C04C C04D 3.0(11) . . . . ?
C03K C03V C041 C04D 0.9(11) . . . . ?
C03K C03V C041 C04G -178.5(7) . . . . ?
C03N C028 C03A S00C 175.8(4) . . . . ?
C03P C02G C03C C02Q 177.0(5) . . . . ?
C03P C02G C03C C03H -0.8(8) . . . . ?
C1 C2 C3 C4 -179.6(7) . . . . ?
C03S C01Q C02N C02E 1.4(10) . . . . ?
C03T C02I C045 C026 2.5(9) . . . . ?
C03T C02I C045 C04A -177.1(6) . . . . ?
C03T C02V C02X C026 -0.7(9) . . . . ?
C03U N2 C027 O00L 177.2(5) . . . . ?
C03U N2 C027 O00O -3.6(10) . . . . ?
C03U C03W C04B C04M 177.5(7) . . . . ?
C03V C041 C04D C04C 0.3(12) . . . . ?
C03Y C023 C02P C038 -178.8(6) . . . . ?
C03Z C03Q C044 C037 0.8(10) . . . . ?
C040 C03I C03J C01V -0.2(10) . . . . ?
C042 C01Q C02N C02E 179.1(7) . . . . ?
C042 C01Q C03S C02B 179.7(7) . . . . ?
C044 C03Q C03Z C02M -2.3(10) . . . . ?
C045 C026 C02X C02V -1.4(8) . . . . ?
C045 C02I C03T C02V -4.7(10) . . . . ?
C048 C035 C03B C02F -1.6(10) . . . . ?
C049 C03Q C03Z C02M 178.7(7) . . . . ?
C049 C03Q C044 C037 179.8(7) . . . . ?
C04C C02J C03K Cl07 178.5(5) . . . . ?
C04C C02J C03K C03V -1.7(9) . . . . ?
C04E C021 C034 C03E -178.6(6) . . . . ?
C04G C041 C04D C04C 179.7(8) . . . . ?
C04H C035 C03B C02F 176.8(7) . . . . ?
C04H C035 C048 C02Z -177.2(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6032(14)
2 0.3968(14)
