#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714346.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_7714346
loop_
_publ_author_name
'Kumar, Krishna'
'Sahani, Raj Kumar'
'Garai, Somenath'
'Bhattacharya, Subrato'
_publ_section_title
;
 Synthesis and Structural Features of Indium(III)
 furan-2-thiocarboxylates: Efficient Catalytic Activity Toward
 Multicomponent Reactions via Knoevenagel Condensation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02681G
_journal_year                    2023
_chemical_formula_sum            'C19 H17 N3 O2'
_chemical_formula_weight         319.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.291(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8236(3)
_cell_length_b                   16.9993(4)
_cell_length_c                   17.1930(5)
_cell_measurement_reflns_used    29353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4130
_cell_measurement_theta_min      2.4480
_cell_volume                     3376.46(16)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73642
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             1344
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0463
_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)+(0.0647P)²+0.5261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             5920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02681g2.cif
_cod_data_source_block           cn3_auto
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H34 N6 O4'
_cod_original_formula_weight         638.71
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714346
_shelx_shelxl_version_number     2019/2
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.03570(10) 0.69576(8) 0.81388(8) 0.0570(3) Uani 1 1 d . . . . .
O002 O -0.06395(11) 0.42630(8) 0.68203(9) 0.0665(4) Uani 1 1 d . . . . .
O003 O 0.67713(12) 0.66567(9) 0.63469(9) 0.0752(4) Uani 1 1 d . . . . .
O004 O 0.29956(13) 0.49552(10) 0.83797(10) 0.0862(5) Uani 1 1 d . . . . .
N005 N 1.10709(13) 0.62594(10) 0.92193(10) 0.0661(5) Uani 1 1 d . . . . .
H00A H 1.108189 0.578242 0.938726 0.079 Uiso 1 1 d R U . . .
H00B H 1.169475 0.635357 0.905381 0.079 Uiso 1 1 d R U . . .
C006 C 0.70768(14) 0.64141(9) 0.81429(10) 0.0414(4) Uani 1 1 d . . . . .
N007 N 0.88227(15) 0.48380(10) 0.93958(11) 0.0683(5) Uani 1 1 d . . . . .
N008 N 0.32410(15) 0.72209(11) 0.91196(11) 0.0681(5) Uani 1 1 d . . . . .
C009 C 0.84863(14) 0.67978(10) 0.73035(10) 0.0436(4) Uani 1 1 d . . . . .
C00A C 0.81225(13) 0.61672(10) 0.78133(10) 0.0429(4) Uani 1 1 d . . . . .
H00C H 0.791244 0.569725 0.748417 0.051 Uiso 1 1 calc R U . . .
C00B C 0.51544(14) 0.68438(11) 0.87278(10) 0.0482(4) Uani 1 1 d . . . . .
C00C C 0.91415(14) 0.59634(10) 0.84798(10) 0.0441(4) Uani 1 1 d . . . . .
C00D C 0.95105(14) 0.71506(10) 0.74819(10) 0.0462(4) Uani 1 1 d . . . . .
C00E C 0.89865(15) 0.53466(11) 0.89957(11) 0.0497(4) Uani 1 1 d . . . . .
C00F C 1.01530(14) 0.63583(10) 0.86192(11) 0.0476(4) Uani 1 1 d . . . . .
C00G C 0.70770(15) 0.70973(11) 0.85780(11) 0.0501(4) Uani 1 1 d . . . . .
H00G H 0.773236 0.741501 0.867481 0.060 Uiso 1 1 calc R U . . .
C00H C 0.61286(16) 0.73176(11) 0.88712(11) 0.0528(5) Uani 1 1 d . . . . .
H00H H 0.614197 0.777978 0.916243 0.063 Uiso 1 1 calc R U . . .
C00I C 0.41049(17) 0.70657(11) 0.89702(12) 0.0557(5) Uani 1 1 d . . . . .
C00J C 0.76756(16) 0.70189(12) 0.65629(11) 0.0533(5) Uani 1 1 d . . . . .
C00K C 0.02785(16) 0.41965(11) 0.74633(11) 0.0536(5) Uani 1 1 d . . . . .
C00L C 0.24171(16) 0.49281(11) 0.65440(11) 0.0534(5) Uani 1 1 d . . . . .
C00M C 0.12259(16) 0.46366(10) 0.75483(11) 0.0531(5) Uani 1 1 d . . . . .
C00N C 0.98965(16) 0.77931(11) 0.70171(12) 0.0566(5) Uani 1 1 d . . . . .
H00D H 1.033143 0.757068 0.665117 0.068 Uiso 1 1 calc R U . . .
H00E H 1.040763 0.814243 0.737662 0.068 Uiso 1 1 calc R U . . .
C00O C 0.61102(16) 0.59447(11) 0.80211(13) 0.0610(5) Uani 1 1 d . . . . .
H00O H 0.610216 0.547906 0.773603 0.073 Uiso 1 1 calc R U . . .
C00P C 0.88757(17) 0.82662(12) 0.65466(11) 0.0583(5) Uani 1 1 d . . . . .
C00Q C 0.42798(17) 0.43848(13) 0.59453(12) 0.0607(5) Uani 1 1 d . . . . .
N00R N -0.16541(16) 0.49155(13) 0.57842(13) 0.0882(6) Uani 1 1 d . . . . .
H00F H -0.153671 0.507531 0.533069 0.106 Uiso 1 1 d R U . . .
H00I H -0.199474 0.446270 0.571148 0.106 Uiso 1 1 d R U . . .
C00S C 0.11618(17) 0.32976(12) 0.85933(12) 0.0607(5) Uani 1 1 d . . . . .
C00T C 0.21159(18) 0.45631(12) 0.82863(12) 0.0613(5) Uani 1 1 d . . . . .
C00U C 0.14343(16) 0.52055(11) 0.69210(12) 0.0575(5) Uani 1 1 d . . . . .
H00U H 0.165635 0.571315 0.717862 0.069 Uiso 1 1 calc R U . . .
C00V C 0.33448(18) 0.38953(12) 0.59500(12) 0.0624(5) Uani 1 1 d . . . . .
H00V H 0.333982 0.338411 0.575662 0.075 Uiso 1 1 calc R U . . .
C00W C 0.51535(16) 0.61493(12) 0.83122(14) 0.0650(6) Uani 1 1 d . . . . .
H00W H 0.450946 0.582132 0.822933 0.078 Uiso 1 1 calc R U . . .
C00X C 0.00568(17) 0.35871(12) 0.80329(12) 0.0611(5) Uani 1 1 d . . . . .
H00J H -0.033011 0.314292 0.773574 0.073 Uiso 1 1 calc R U . . .
H00K H -0.046004 0.380238 0.834765 0.073 Uiso 1 1 calc R U . . .
C00Y C 0.24237(18) 0.41709(11) 0.62428(12) 0.0611(5) Uani 1 1 d . . . . .
H00Y H 0.179259 0.384325 0.623883 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.03111(18) 0.53184(11) 0.63154(13) 0.0624(5) Uani 1 1 d . . . . .
C010 C 0.80111(18) 0.76773(12) 0.60793(11) 0.0638(5) Uani 1 1 d . . . . .
H01A H 0.731615 0.795983 0.582857 0.077 Uiso 1 1 calc R U . . .
H01B H 0.834209 0.745356 0.565879 0.077 Uiso 1 1 calc R U . . .
C011 C 0.18837(19) 0.40153(13) 0.89154(12) 0.0679(6) Uani 1 1 d . . . . .
H01I H 0.148548 0.430328 0.926413 0.081 Uiso 1 1 calc R U . . .
H01J H 0.261787 0.383798 0.923317 0.081 Uiso 1 1 calc R U . . .
N012 N 0.61425(19) 0.38584(14) 0.55732(13) 0.0942(7) Uani 1 1 d . . . . .
C013 C -0.06208(18) 0.48580(12) 0.62872(13) 0.0633(5) Uani 1 1 d . . . . .
C014 C 0.33374(19) 0.54138(12) 0.64983(13) 0.0686(6) Uani 1 1 d . . . . .
H014 H 0.333049 0.593241 0.666938 0.082 Uiso 1 1 calc R U . . .
C015 C 0.42641(19) 0.51479(13) 0.62053(13) 0.0706(6) Uani 1 1 d . . . . .
H015 H 0.487761 0.548369 0.618347 0.085 Uiso 1 1 calc R U . . .
C016 C 0.5293(2) 0.40898(14) 0.57106(13) 0.0707(6) Uani 1 1 d . . . . .
C017 C 0.83111(19) 0.87403(12) 0.71182(14) 0.0730(6) Uani 1 1 d . . . . .
H01C H 0.802468 0.838759 0.746763 0.109 Uiso 1 1 calc R U . . .
H01D H 0.768090 0.904310 0.681900 0.109 Uiso 1 1 calc R U . . .
H01E H 0.887322 0.908759 0.742668 0.109 Uiso 1 1 calc R U . . .
C018 C 0.1839(2) 0.27645(13) 0.81496(15) 0.0774(6) Uani 1 1 d . . . . .
H01K H 0.136486 0.232582 0.793136 0.116 Uiso 1 1 calc R U . . .
H01L H 0.251959 0.257646 0.851023 0.116 Uiso 1 1 calc R U . . .
H01M H 0.206116 0.305399 0.772648 0.116 Uiso 1 1 calc R U . . .
C019 C 0.0252(2) 0.59258(14) 0.57453(16) 0.0768(6) Uani 1 1 d . . . . .
N01A N 0.0225(2) 0.64226(14) 0.52922(15) 0.1094(8) Uani 1 1 d . . . . .
C01B C 0.9312(2) 0.88229(15) 0.59793(14) 0.0853(7) Uani 1 1 d . . . . .
H01F H 0.986335 0.918215 0.628019 0.128 Uiso 1 1 calc R U . . .
H01G H 0.867239 0.911285 0.567421 0.128 Uiso 1 1 calc R U . . .
H01H H 0.967576 0.852395 0.562665 0.128 Uiso 1 1 calc R U . . .
C01C C 0.0833(2) 0.28405(16) 0.92805(15) 0.0925(8) Uani 1 1 d . . . . .
H01N H 0.043973 0.318459 0.957815 0.139 Uiso 1 1 calc R U . . .
H01O H 0.152062 0.263894 0.962309 0.139 Uiso 1 1 calc R U . . .
H01P H 0.033222 0.241136 0.907080 0.139 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 0.0033 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'
N N 0.0061 0.0033 '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'
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
C00F O001 C00D 118.81(13) . . ?
C013 O002 C00K 118.38(15) . . ?
C00F N005 H00A 109.2 . . ?
C00F N005 H00B 109.5 . . ?
H00A N005 H00B 109.5 . . ?
C00O C006 C00G 118.39(16) . . ?
C00O C006 C00A 119.86(15) . . ?
C00G C006 C00A 121.74(15) . . ?
C00D C009 C00J 118.63(16) . . ?
C00D C009 C00A 123.17(15) . . ?
C00J C009 C00A 118.18(15) . . ?
C009 C00A C00C 108.88(13) . . ?
C009 C00A C006 112.06(13) . . ?
C00C C00A C006 111.04(13) . . ?
C009 C00A H00C 108.2 . . ?
C00C C00A H00C 108.3 . . ?
C006 C00A H00C 108.2 . . ?
C00W C00B C00H 119.93(16) . . ?
C00W C00B C00I 117.90(17) . . ?
C00H C00B C00I 122.11(17) . . ?
C00F C00C C00E 119.19(16) . . ?
C00F C00C C00A 123.58(15) . . ?
C00E C00C C00A 117.17(14) . . ?
C009 C00D O001 123.29(15) . . ?
C009 C00D C00N 125.38(16) . . ?
O001 C00D C00N 111.33(14) . . ?
N007 C00E C00C 177.45(19) . . ?
N005 C00F C00C 128.13(17) . . ?
N005 C00F O001 109.95(15) . . ?
C00C C00F O001 121.91(15) . . ?
C00H C00G C006 121.41(16) . . ?
C00H C00G H00G 119.3 . . ?
C006 C00G H00G 119.3 . . ?
C00G C00H C00B 119.26(17) . . ?
C00G C00H H00H 120.4 . . ?
C00B C00H H00H 120.4 . . ?
N008 C00I C00B 175.8(2) . . ?
O003 C00J C009 120.11(17) . . ?
O003 C00J C010 121.76(17) . . ?
C009 C00J C010 118.10(16) . . ?
C00M C00K O002 122.90(18) . . ?
C00M C00K C00X 125.63(18) . . ?
O002 C00K C00X 111.47(16) . . ?
C014 C00L C00Y 117.77(18) . . ?
C014 C00L C00U 121.43(17) . . ?
C00Y C00L C00U 120.80(17) . . ?
C00K C00M C00T 118.58(18) . . ?
C00K C00M C00U 123.01(18) . . ?
C00T C00M C00U 118.41(17) . . ?
C00D C00N C00P 111.94(15) . . ?
C00D C00N H00D 109.2 . . ?
C00P C00N H00D 109.2 . . ?
C00D C00N H00E 109.2 . . ?
C00P C00N H00E 109.2 . . ?
H00D C00N H00E 107.9 . . ?
C006 C00O C00W 121.33(18) . . ?
C006 C00O H00O 119.3 . . ?
C00W C00O H00O 119.3 . . ?
C01B C00P C017 109.71(18) . . ?
C01B C00P C00N 109.14(17) . . ?
C017 C00P C00N 109.89(16) . . ?
C01B C00P C010 110.43(16) . . ?
C017 C00P C010 110.35(17) . . ?
C00N C00P C010 107.29(16) . . ?
C015 C00Q C00V 119.97(19) . . ?
C015 C00Q C016 119.5(2) . . ?
C00V C00Q C016 120.5(2) . . ?
C013 N00R H00F 107.8 . . ?
C013 N00R H00I 111.1 . . ?
H00F N00R H00I 108.0 . . ?
C018 C00S C011 110.24(17) . . ?
C018 C00S C00X 110.28(17) . . ?
C011 C00S C00X 107.96(17) . . ?
C018 C00S C01C 109.42(19) . . ?
C011 C00S C01C 109.90(18) . . ?
C00X C00S C01C 109.01(17) . . ?
O004 C00T C00M 120.10(19) . . ?
O004 C00T C011 121.92(19) . . ?
C00M C00T C011 117.95(17) . . ?
C00M C00U C00Z 108.67(16) . . ?
C00M C00U C00L 111.23(15) . . ?
C00Z C00U C00L 112.57(16) . . ?
C00M C00U H00U 108.1 . . ?
C00Z C00U H00U 108.1 . . ?
C00L C00U H00U 108.1 . . ?
C00Y C00V C00Q 119.51(19) . . ?
C00Y C00V H00V 120.2 . . ?
C00Q C00V H00V 120.2 . . ?
C00O C00W C00B 119.65(17) . . ?
C00O C00W H00W 120.2 . . ?
C00B C00W H00W 120.2 . . ?
C00K C00X C00S 113.09(16) . . ?
C00K C00X H00J 109.0 . . ?
C00S C00X H00J 109.0 . . ?
C00K C00X H00K 109.0 . . ?
C00S C00X H00K 109.0 . . ?
H00J C00X H00K 107.8 . . ?
C00V C00Y C00L 121.34(19) . . ?
C00V C00Y H00Y 119.3 . . ?
C00L C00Y H00Y 119.3 . . ?
C013 C00Z C019 118.7(2) . . ?
C013 C00Z C00U 122.88(18) . . ?
C019 C00Z C00U 118.36(19) . . ?
C00J C010 C00P 115.07(16) . . ?
C00J C010 H01A 108.5 . . ?
C00P C010 H01A 108.5 . . ?
C00J C010 H01B 108.5 . . ?
C00P C010 H01B 108.5 . . ?
H01A C010 H01B 107.5 . . ?
C00T C011 C00S 114.22(17) . . ?
C00T C011 H01I 108.7 . . ?
C00S C011 H01I 108.7 . . ?
C00T C011 H01J 108.7 . . ?
C00S C011 H01J 108.7 . . ?
H01I C011 H01J 107.6 . . ?
N00R C013 C00Z 127.4(2) . . ?
N00R C013 O002 110.08(19) . . ?
C00Z C013 O002 122.44(18) . . ?
C015 C014 C00L 121.5(2) . . ?
C015 C014 H014 119.2 . . ?
C00L C014 H014 119.2 . . ?
C00Q C015 C014 119.75(19) . . ?
C00Q C015 H015 120.1 . . ?
C014 C015 H015 120.1 . . ?
N012 C016 C00Q 175.5(2) . . ?
C00P C017 H01C 109.5 . . ?
C00P C017 H01D 109.5 . . ?
H01C C017 H01D 109.5 . . ?
C00P C017 H01E 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C00S C018 H01K 109.5 . . ?
C00S C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00S C018 H01M 109.5 . . ?
H01K C018 H01M 109.5 . . ?
H01L C018 H01M 109.5 . . ?
N01A C019 C00Z 178.7(3) . . ?
C00P C01B H01F 109.5 . . ?
C00P C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
C00P C01B H01H 109.5 . . ?
H01F C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
C00S C01C H01N 109.5 . . ?
C00S C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
C00S C01C H01P 109.5 . . ?
H01N C01C H01P 109.5 . . ?
H01O C01C H01P 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
O001 C00F 1.365(2) . ?
O001 C00D 1.380(2) . ?
O002 C013 1.368(2) . ?
O002 C00K 1.379(2) . ?
O003 C00J 1.221(2) . ?
O004 C00T 1.217(2) . ?
N005 C00F 1.339(2) . ?
N005 H00A 0.8599 . ?
N005 H00B 0.8602 . ?
C006 C00O 1.373(2) . ?
C006 C00G 1.381(2) . ?
C006 C00A 1.524(2) . ?
N007 C00E 1.147(2) . ?
N008 C00I 1.136(2) . ?
C009 C00D 1.327(2) . ?
C009 C00J 1.470(2) . ?
C009 C00A 1.504(2) . ?
C00A C00C 1.516(2) . ?
C00A H00C 0.9800 . ?
C00B C00W 1.380(3) . ?
C00B C00H 1.384(2) . ?
C00B C00I 1.441(3) . ?
C00C C00F 1.348(2) . ?
C00C C00E 1.410(3) . ?
C00D C00N 1.482(2) . ?
C00G C00H 1.376(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00J C010 1.497(3) . ?
C00K C00M 1.329(3) . ?
C00K C00X 1.487(3) . ?
C00L C014 1.382(3) . ?
C00L C00Y 1.388(3) . ?
C00L C00U 1.521(3) . ?
C00M C00T 1.471(3) . ?
C00M C00U 1.507(3) . ?
C00N C00P 1.530(3) . ?
C00N H00D 0.9700 . ?
C00N H00E 0.9700 . ?
C00O C00W 1.376(3) . ?
C00O H00O 0.9300 . ?
C00P C01B 1.526(3) . ?
C00P C017 1.530(3) . ?
C00P C010 1.531(3) . ?
C00Q C015 1.373(3) . ?
C00Q C00V 1.385(3) . ?
C00Q C016 1.434(3) . ?
N00R C013 1.342(3) . ?
N00R H00F 0.8644 . ?
N00R H00I 0.8653 . ?
C00S C018 1.518(3) . ?
C00S C011 1.524(3) . ?
C00S C00X 1.530(3) . ?
C00S C01C 1.532(3) . ?
C00T C011 1.496(3) . ?
C00U C00Z 1.515(3) . ?
C00U H00U 0.9800 . ?
C00V C00Y 1.376(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00J 0.9700 . ?
C00X H00K 0.9700 . ?
C00Y H00Y 0.9300 . ?
C00Z C013 1.344(3) . ?
C00Z C019 1.415(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H01I 0.9700 . ?
C011 H01J 0.9700 . ?
N012 C016 1.149(3) . ?
C014 C015 1.376(3) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C017 H01C 0.9600 . ?
C017 H01D 0.9600 . ?
C017 H01E 0.9600 . ?
C018 H01K 0.9600 . ?
C018 H01L 0.9600 . ?
C018 H01M 0.9600 . ?
C019 N01A 1.145(3) . ?
C01B H01F 0.9600 . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01C H01N 0.9600 . ?
C01C H01O 0.9600 . ?
C01C H01P 0.9600 . ?
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
C00D C009 C00A C00C -5.9(2) . . . . ?
C00J C009 C00A C00C 172.66(14) . . . . ?
C00D C009 C00A C006 117.34(18) . . . . ?
C00J C009 C00A C006 -64.11(19) . . . . ?
C00O C006 C00A C009 125.81(18) . . . . ?
C00G C006 C00A C009 -55.4(2) . . . . ?
C00O C006 C00A C00C -112.19(19) . . . . ?
C00G C006 C00A C00C 66.6(2) . . . . ?
C009 C00A C00C C00F 6.5(2) . . . . ?
C006 C00A C00C C00F -117.36(18) . . . . ?
C009 C00A C00C C00E -176.34(15) . . . . ?
C006 C00A C00C C00E 59.8(2) . . . . ?
C00J C009 C00D O001 -176.43(15) . . . . ?
C00A C009 C00D O001 2.1(3) . . . . ?
C00J C009 C00D C00N 3.7(3) . . . . ?
C00A C009 C00D C00N -177.72(16) . . . . ?
C00F O001 C00D C009 2.1(3) . . . . ?
C00F O001 C00D C00N -178.05(15) . . . . ?
C00E C00C C00F N005 -2.0(3) . . . . ?
C00A C00C C00F N005 175.15(17) . . . . ?
C00E C00C C00F O001 179.62(15) . . . . ?
C00A C00C C00F O001 -3.2(3) . . . . ?
C00D O001 C00F N005 179.84(15) . . . . ?
C00D O001 C00F C00C -1.5(2) . . . . ?
C00O C006 C00G C00H -1.4(3) . . . . ?
C00A C006 C00G C00H 179.77(16) . . . . ?
C006 C00G C00H C00B 0.1(3) . . . . ?
C00W C00B C00H C00G 1.6(3) . . . . ?
C00I C00B C00H C00G -175.69(17) . . . . ?
C00D C009 C00J O003 173.46(18) . . . . ?
C00A C009 C00J O003 -5.2(3) . . . . ?
C00D C009 C00J C010 -4.7(3) . . . . ?
C00A C009 C00J C010 176.65(16) . . . . ?
C013 O002 C00K C00M -6.5(3) . . . . ?
C013 O002 C00K C00X 172.97(16) . . . . ?
O002 C00K C00M C00T 175.26(17) . . . . ?
C00X C00K C00M C00T -4.1(3) . . . . ?
O002 C00K C00M C00U -5.1(3) . . . . ?
C00X C00K C00M C00U 175.58(17) . . . . ?
C009 C00D C00N C00P 26.1(3) . . . . ?
O001 C00D C00N C00P -153.72(16) . . . . ?
C00G C006 C00O C00W 1.0(3) . . . . ?
C00A C006 C00O C00W 179.83(18) . . . . ?
C00D C00N C00P C01B -170.62(17) . . . . ?
C00D C00N C00P C017 69.0(2) . . . . ?
C00D C00N C00P C010 -50.9(2) . . . . ?
C00K C00M C00T O004 179.61(19) . . . . ?
C00U C00M C00T O004 -0.1(3) . . . . ?
C00K C00M C00T C011 -2.2(3) . . . . ?
C00U C00M C00T C011 178.14(17) . . . . ?
C00K C00M C00U C00Z 13.2(2) . . . . ?
C00T C00M C00U C00Z -167.16(16) . . . . ?
C00K C00M C00U C00L -111.3(2) . . . . ?
C00T C00M C00U C00L 68.4(2) . . . . ?
C014 C00L C00U C00M -127.7(2) . . . . ?
C00Y C00L C00U C00M 51.5(2) . . . . ?
C014 C00L C00U C00Z 110.1(2) . . . . ?
C00Y C00L C00U C00Z -70.7(2) . . . . ?
C015 C00Q C00V C00Y -2.3(3) . . . . ?
C016 C00Q C00V C00Y 174.35(19) . . . . ?
C006 C00O C00W C00B 0.7(3) . . . . ?
C00H C00B C00W C00O -2.0(3) . . . . ?
C00I C00B C00W C00O 175.38(19) . . . . ?
C00M C00K C00X C00S -19.8(3) . . . . ?
O002 C00K C00X C00S 160.76(16) . . . . ?
C018 C00S C00X C00K -74.1(2) . . . . ?
C011 C00S C00X C00K 46.4(2) . . . . ?
C01C C00S C00X C00K 165.78(18) . . . . ?
C00Q C00V C00Y C00L -0.8(3) . . . . ?
C014 C00L C00Y C00V 3.7(3) . . . . ?
C00U C00L C00Y C00V -175.50(18) . . . . ?
C00M C00U C00Z C013 -11.7(3) . . . . ?
C00L C00U C00Z C013 112.0(2) . . . . ?
C00M C00U C00Z C019 169.67(18) . . . . ?
C00L C00U C00Z C019 -66.7(2) . . . . ?
O003 C00J C010 C00P 157.2(2) . . . . ?
C009 C00J C010 C00P -24.6(3) . . . . ?
C01B C00P C010 C00J 170.21(18) . . . . ?
C017 C00P C010 C00J -68.3(2) . . . . ?
C00N C00P C010 C00J 51.4(2) . . . . ?
O004 C00T C011 C00S -149.4(2) . . . . ?
C00M C00T C011 C00S 32.4(3) . . . . ?
C018 C00S C011 C00T 67.2(2) . . . . ?
C00X C00S C011 C00T -53.3(2) . . . . ?
C01C C00S C011 C00T -172.10(19) . . . . ?
C019 C00Z C013 N00R -2.3(3) . . . . ?
C00U C00Z C013 N00R 179.0(2) . . . . ?
C019 C00Z C013 O002 -179.37(18) . . . . ?
C00U C00Z C013 O002 2.0(3) . . . . ?
C00K O002 C013 N00R -169.57(17) . . . . ?
C00K O002 C013 C00Z 8.0(3) . . . . ?
C00Y C00L C014 C015 -3.5(3) . . . . ?
C00U C00L C014 C015 175.66(19) . . . . ?
C00V C00Q C015 C014 2.5(3) . . . . ?
C016 C00Q C015 C014 -174.2(2) . . . . ?
C00L C014 C015 C00Q 0.5(3) . . . . ?
