#------------------------------------------------------------------------------
#$Date: 2022-02-25 03:37:20 +0200 (Fri, 25 Feb 2022) $
#$Revision: 273152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158537.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_7158537
loop_
_publ_author_name
'Suresh, Alati'
'Lal, Sohan'
'Namboothiri, Irishi N.'
_publ_section_title
;
 Regio- and stereoselective synthesis of functionalized and fused
 heterocycles from Morita-Baylis-Hillman adducts of dicyclopentadienone
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D1OB02505H
_journal_year                    2022
_chemical_formula_moiety         'C20 H19 N O S'
_chemical_formula_sum            'C20 H19 N O S'
_chemical_formula_weight         321.42
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-09-11
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_audit_update_record
;
2018-11-16 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.362(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4480(5)
_cell_length_b                   15.4161(5)
_cell_length_c                   17.7415(7)
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6710
_cell_measurement_theta_min      1.9550
_cell_volume                     3069.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.50  19.00   0.50    8.00    --  -20.00 -72.00 108.00  223
  2  ω    -40.00  44.00   0.50    8.00    --  -20.00  72.00-108.00  168
  3  ω    -93.00 -14.00   0.50    8.00    --  -20.00 -72.00  36.00  158
  4  ω    -59.00   6.00   0.50    8.00    --  -20.00  72.00-180.00  130
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0520298000
_diffrn_orient_matrix_UB_12      0.0260464000
_diffrn_orient_matrix_UB_13      0.0052284000
_diffrn_orient_matrix_UB_21      0.0347414000
_diffrn_orient_matrix_UB_22      -0.0373288000
_diffrn_orient_matrix_UB_23      -0.0035509000
_diffrn_orient_matrix_UB_31      -0.0089003000
_diffrn_orient_matrix_UB_32      0.0067139000
_diffrn_orient_matrix_UB_33      -0.0402875000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+2.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                4379
_reflns_number_total             5379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob02505h2.cif
_cod_data_source_block           inn-as-56a_mo
_cod_database_code               7158537
_chemical_oxdiff_formula         CHNOS
_reflns_odcompleteness_completeness 91.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_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.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00E(H00H), C00I(H00I), C00J(H00J), C00K(H00L), C00N(H00N),
 C00T(H00V), C00V(H00X), C00X(H00Y), C012(H012), C017(H017), C019(H019)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00O,H00P), C00Z(H00E,H00F), C014(H01C,H01D), C01A(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00G(H00G), C00H(H00K), C00L(H00M), C00P(H00Q), C00S(H00S),
 C00W(H00W), C010(H010), C013(H013), C015(H015), C016(H016), C018(H018)
2.d Idealised Me refined as rotating group:
 C00Q(H00R,H00T,H00U), C00Y(H00A,H00B,H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.730
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S001 S 0.40547(5) 1.01877(4) 0.12949(4) 0.02680(16) Uani 1 d . . .
S002 S 0.62959(5) 1.03612(4) 0.36473(4) 0.02656(16) Uani 1 d . . .
O003 O 0.89526(14) 0.91421(11) 0.39669(11) 0.0363(4) Uani 1 d . . .
O004 O 0.09832(15) 1.05626(11) 0.09227(10) 0.0369(4) Uani 1 d . . .
N005 N 0.51276(16) 0.86381(12) 0.11182(11) 0.0224(4) Uani 1 d . . .
N006 N 0.41815(16) 0.99526(12) 0.40737(11) 0.0239(4) Uani 1 d . . .
C007 C 0.35080(19) 0.84903(14) 0.16674(12) 0.0187(5) Uani 1 d . . .
C008 C 0.51052(19) 0.87842(14) 0.36842(12) 0.0188(5) Uani 1 d . . .
C009 C 0.3738(2) 0.68078(14) 0.17987(13) 0.0245(5) Uani 1 d . . .
H009 H 0.3110 0.6713 0.2050 0.029 Uiso 1 calc . . R
C00A C 0.40062(19) 0.85078(14) 0.38819(12) 0.0217(5) Uani 1 d . . .
C00B C 0.40201(19) 0.76495(14) 0.16019(12) 0.0181(5) Uani 1 d . . .
C00C C 0.51797(19) 0.96592(14) 0.38111(12) 0.0215(5) Uani 1 d . . .
C00D C 0.23785(19) 0.86948(14) 0.19402(12) 0.0206(5) Uani 1 d . . .
H00D H 0.2435 0.8471 0.2463 0.025 Uiso 1 calc . . R
C00E C 0.60161(19) 0.82192(14) 0.34280(12) 0.0198(5) Uani 1 d . . .
H00H H 0.5626 0.7871 0.2988 0.024 Uiso 1 calc . . R
C00F C 0.42062(19) 0.90640(14) 0.13714(12) 0.0196(5) Uani 1 d . . .
C00G C 0.5684(2) 0.70717(15) 0.10657(13) 0.0252(5) Uani 1 d . . .
H00G H 0.6332 0.7162 0.0831 0.030 Uiso 1 calc . . R
C00H C 0.3447(2) 0.76968(15) 0.38812(13) 0.0251(5) Uani 1 d . . .
H00K H 0.3807 0.7197 0.3742 0.030 Uiso 1 calc . . R
C00I C 0.2117(2) 0.96794(14) 0.19313(13) 0.0230(5) Uani 1 d . . .
H00I H 0.1709 0.9791 0.2358 0.028 Uiso 1 calc . . R
C00J C 0.12814(19) 0.82822(14) 0.14032(13) 0.0216(5) Uani 1 d . . .
H00J H 0.1550 0.7838 0.1081 0.026 Uiso 1 calc . . R
C00K C 0.66194(19) 0.75981(13) 0.40873(12) 0.0209(5) Uani 1 d . . .
H00L H 0.6195 0.7626 0.4515 0.025 Uiso 1 calc . . R
C00L C 0.8463(2) 0.68925(15) 0.33917(14) 0.0313(6) Uani 1 d . . .
H00M H 0.9025 0.6953 0.3081 0.038 Uiso 1 calc . . R
C00M C 0.50122(19) 0.77624(14) 0.12479(12) 0.0201(5) Uani 1 d . . .
C00N C 0.8665(2) 0.70717(15) 0.42455(13) 0.0265(5) Uani 1 d . . .
H00N H 0.9496 0.7065 0.4521 0.032 Uiso 1 calc . . R
C00O C 0.6781(2) 0.96777(14) 0.29324(13) 0.0251(5) Uani 1 d . . .
H00O H 0.6168 0.9676 0.2469 0.030 Uiso 1 calc . . R
H00P H 0.7496 0.9926 0.2804 0.030 Uiso 1 calc . . R
C00P C 0.2343(2) 0.92055(16) 0.43326(13) 0.0282(6) Uani 1 d . . .
H00Q H 0.1986 0.9698 0.4490 0.034 Uiso 1 calc . . R
C00Q C 0.3960(2) 1.08446(14) 0.42660(14) 0.0295(6) Uani 1 d . . .
H00R H 0.4558 1.1027 0.4695 0.044 Uiso 1 calc . . GR
H00T H 0.3188 1.0887 0.4398 0.044 Uiso 1 calc . . GR
H00U H 0.3988 1.1210 0.3832 0.044 Uiso 1 calc . . GR
C00R C 0.1209(2) 0.98491(15) 0.11951(13) 0.0245(5) Uani 1 d . . .
C00S C 0.4401(2) 0.61199(15) 0.16170(14) 0.0302(6) Uani 1 d . . .
H00S H 0.4208 0.5560 0.1744 0.036 Uiso 1 calc . . R
C00T C 0.6772(2) 0.66319(14) 0.38603(14) 0.0281(5) Uani 1 d . . .
H00V H 0.6065 0.6264 0.3823 0.034 Uiso 1 calc . . R
C00U C 0.8091(2) 0.86635(14) 0.38624(13) 0.0230(5) Uani 1 d . . .
C00V C 0.79250(19) 0.79036(14) 0.43603(13) 0.0226(5) Uani 1 d . . .
H00X H 0.8070 0.8073 0.4903 0.027 Uiso 1 calc . . R
C00W C 0.5358(2) 0.62483(15) 0.12447(14) 0.0290(5) Uani 1 d . . .
H00W H 0.5779 0.5772 0.1117 0.035 Uiso 1 calc . . R
C00X C 0.70412(19) 0.87440(14) 0.31959(12) 0.0208(5) Uani 1 d . . .
H00Y H 0.7264 0.8435 0.2763 0.025 Uiso 1 calc . . R
C00Y C 0.6054(2) 0.90366(16) 0.07885(15) 0.0308(6) Uani 1 d . . .
H00A H 0.5701 0.9416 0.0377 0.046 Uiso 1 calc . . GR
H00B H 0.6504 0.8594 0.0593 0.046 Uiso 1 calc . . GR
H00C H 0.6574 0.9364 0.1177 0.046 Uiso 1 calc . . GR
C00Z C 0.3172(2) 1.02955(15) 0.20359(13) 0.0277(5) Uani 1 d . . .
H00E H 0.3679 1.0189 0.2533 0.033 Uiso 1 calc . . R
H00F H 0.2882 1.0887 0.2035 0.033 Uiso 1 calc . . R
C010 C 0.7351(2) 0.66352(15) 0.31657(14) 0.0334(6) Uani 1 d . . .
H010 H 0.6987 0.6483 0.2667 0.040 Uiso 1 calc . . R
C011 C 0.3453(2) 0.92488(14) 0.41163(12) 0.0227(5) Uani 1 d . . .
C012 C 0.06217(19) 0.90134(15) 0.08866(13) 0.0227(5) Uani 1 d . . .
H012 H 0.0675 0.8927 0.0347 0.027 Uiso 1 calc . . R
C013 C 0.1799(2) 0.84071(17) 0.43032(14) 0.0334(6) Uani 1 d . . .
H013 H 0.1048 0.8363 0.4426 0.040 Uiso 1 calc . . R
C014 C 0.7845(2) 0.63831(15) 0.44898(14) 0.0300(6) Uani 1 d . . .
H01C H 0.7703 0.6476 0.5005 0.036 Uiso 1 calc . . R
H01D H 0.8120 0.5795 0.4436 0.036 Uiso 1 calc . . R
C015 C 0.2351(2) 0.76578(17) 0.40916(14) 0.0317(6) Uani 1 d . . .
H015 H 0.1971 0.7125 0.4093 0.038 Uiso 1 calc . . R
C016 C -0.0703(2) 0.91996(17) 0.18209(14) 0.0316(6) Uani 1 d . . .
H016 H -0.1049 0.9699 0.1973 0.038 Uiso 1 calc . . R
C017 C 0.0270(2) 0.79033(16) 0.17847(14) 0.0277(5) Uani 1 d . . .
H017 H 0.0434 0.7334 0.2029 0.033 Uiso 1 calc . . R
C018 C -0.0116(2) 0.85995(17) 0.22812(15) 0.0332(6) Uani 1 d . . .
H018 H 0.0032 0.8607 0.2816 0.040 Uiso 1 calc . . R
C019 C -0.0705(2) 0.89223(16) 0.10017(14) 0.0302(6) Uani 1 d . . .
H019 H -0.1317 0.9186 0.0604 0.036 Uiso 1 calc . . R
C01A C -0.0773(2) 0.79320(16) 0.10862(15) 0.0323(6) Uani 1 d . . .
H01A H -0.0606 0.7620 0.0644 0.039 Uiso 1 calc . . R
H01B H -0.1521 0.7738 0.1207 0.039 Uiso 1 calc . . R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 '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'
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 S001 C00Z 95.48(10) . . ?
C00C S002 C00O 95.24(10) . . ?
C00F N005 C00Y 126.46(19) . . ?
C00M N005 C00F 107.72(17) . . ?
C00M N005 C00Y 125.81(19) . . ?
C00C N006 C00Q 125.41(19) . . ?
C011 N006 C00C 107.94(18) . . ?
C011 N006 C00Q 126.65(19) . . ?
C00B C007 C00D 127.36(19) . . ?
C00F C007 C00B 105.93(18) . . ?
C00F C007 C00D 126.5(2) . . ?
C00A C008 C00E 126.74(19) . . ?
C00C C008 C00A 106.36(19) . . ?
C00C C008 C00E 126.8(2) . . ?
C00B C009 H009 120.3 . . ?
C00S C009 H009 120.3 . . ?
C00S C009 C00B 119.4(2) . . ?
C00H C00A C008 133.3(2) . . ?
C00H C00A C011 119.4(2) . . ?
C011 C00A C008 107.36(19) . . ?
C009 C00B C007 134.4(2) . . ?
C009 C00B C00M 118.1(2) . . ?
C00M C00B C007 107.54(18) . . ?
N006 C00C S002 122.11(16) . . ?
C008 C00C S002 127.54(17) . . ?
C008 C00C N006 110.30(19) . . ?
C007 C00D H00D 109.3 . . ?
C007 C00D C00I 112.35(18) . . ?
C007 C00D C00J 111.08(17) . . ?
C00I C00D H00D 109.3 . . ?
C00I C00D C00J 105.29(17) . . ?
C00J C00D H00D 109.3 . . ?
C008 C00E H00H 109.0 . . ?
C008 C00E C00K 111.15(17) . . ?
C008 C00E C00X 112.78(18) . . ?
C00K C00E H00H 109.0 . . ?
C00X C00E H00H 109.0 . . ?
C00X C00E C00K 105.85(17) . . ?
N005 C00F S001 120.95(16) . . ?
C007 C00F S001 128.10(17) . . ?
C007 C00F N005 110.95(19) . . ?
C00M C00G H00G 121.1 . . ?
C00W C00G H00G 121.1 . . ?
C00W C00G C00M 117.8(2) . . ?
C00A C00H H00K 120.7 . . ?
C015 C00H C00A 118.5(2) . . ?
C015 C00H H00K 120.7 . . ?
C00D C00I H00I 106.5 . . ?
C00R C00I C00D 105.98(18) . . ?
C00R C00I H00I 106.5 . . ?
C00Z C00I C00D 117.70(19) . . ?
C00Z C00I H00I 106.5 . . ?
C00Z C00I C00R 112.89(19) . . ?
C00D C00J H00J 109.6 . . ?
C00D C00J C017 117.70(18) . . ?
C012 C00J C00D 107.76(17) . . ?
C012 C00J H00J 109.6 . . ?
C012 C00J C017 102.18(17) . . ?
C017 C00J H00J 109.6 . . ?
C00E C00K H00L 109.8 . . ?
C00T C00K C00E 116.52(18) . . ?
C00T C00K H00L 109.8 . . ?
C00V C00K C00E 107.71(17) . . ?
C00V C00K H00L 109.8 . . ?
C00V C00K C00T 102.72(17) . . ?
C00N C00L H00M 126.1 . . ?
C010 C00L H00M 126.1 . . ?
C010 C00L C00N 107.9(2) . . ?
N005 C00M C00B 107.84(18) . . ?
N005 C00M C00G 129.5(2) . . ?
C00G C00M C00B 122.7(2) . . ?
C00L C00N H00N 116.0 . . ?
C00L C00N C00V 107.40(18) . . ?
C00L C00N C014 100.1(2) . . ?
C00V C00N H00N 116.0 . . ?
C014 C00N H00N 116.0 . . ?
C014 C00N C00V 98.76(18) . . ?
S002 C00O H00O 108.8 . . ?
S002 C00O H00P 108.8 . . ?
H00O C00O H00P 107.7 . . ?
C00X C00O S002 113.65(15) . . ?
C00X C00O H00O 108.8 . . ?
C00X C00O H00P 108.8 . . ?
C011 C00P H00Q 121.3 . . ?
C013 C00P H00Q 121.3 . . ?
C013 C00P C011 117.4(2) . . ?
N006 C00Q H00R 109.5 . . ?
N006 C00Q H00T 109.5 . . ?
N006 C00Q H00U 109.5 . . ?
H00R C00Q H00T 109.5 . . ?
H00R C00Q H00U 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
O004 C00R C00I 123.7(2) . . ?
O004 C00R C012 126.0(2) . . ?
C012 C00R C00I 110.20(19) . . ?
C009 C00S H00S 119.4 . . ?
C009 C00S C00W 121.3(2) . . ?
C00W C00S H00S 119.4 . . ?
C00K C00T H00V 115.9 . . ?
C010 C00T C00K 107.27(18) . . ?
C010 C00T H00V 115.9 . . ?
C010 C00T C014 100.25(19) . . ?
C014 C00T C00K 99.48(18) . . ?
C014 C00T H00V 115.9 . . ?
O003 C00U C00V 125.2(2) . . ?
O003 C00U C00X 124.3(2) . . ?
C00V C00U C00X 110.49(18) . . ?
C00K C00V C00N 102.86(17) . . ?
C00K C00V H00X 110.7 . . ?
C00N C00V H00X 110.7 . . ?
C00U C00V C00K 106.20(18) . . ?
C00U C00V C00N 115.23(18) . . ?
C00U C00V H00X 110.7 . . ?
C00G C00W C00S 120.7(2) . . ?
C00G C00W H00W 119.6 . . ?
C00S C00W H00W 119.6 . . ?
C00E C00X H00Y 106.5 . . ?
C00O C00X C00E 117.59(18) . . ?
C00O C00X H00Y 106.5 . . ?
C00U C00X C00E 106.03(17) . . ?
C00U C00X C00O 113.16(19) . . ?
C00U C00X H00Y 106.5 . . ?
N005 C00Y H00A 109.5 . . ?
N005 C00Y H00B 109.5 . . ?
N005 C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
S001 C00Z H00E 108.9 . . ?
S001 C00Z H00F 108.9 . . ?
C00I C00Z S001 113.37(15) . . ?
C00I C00Z H00E 108.9 . . ?
C00I C00Z H00F 108.9 . . ?
H00E C00Z H00F 107.7 . . ?
C00L C010 C00T 107.8(2) . . ?
C00L C010 H010 126.1 . . ?
C00T C010 H010 126.1 . . ?
N006 C011 C00A 108.03(19) . . ?
N006 C011 C00P 130.1(2) . . ?
C00P C011 C00A 121.9(2) . . ?
C00J C012 H012 111.2 . . ?
C00J C012 C019 103.16(17) . . ?
C00R C012 C00J 106.04(18) . . ?
C00R C012 H012 111.2 . . ?
C00R C012 C019 113.68(19) . . ?
C019 C012 H012 111.2 . . ?
C00P C013 H013 119.2 . . ?
C00P C013 C015 121.5(2) . . ?
C015 C013 H013 119.2 . . ?
C00N C014 C00T 93.88(18) . . ?
C00N C014 H01C 112.9 . . ?
C00N C014 H01D 112.9 . . ?
C00T C014 H01C 112.9 . . ?
C00T C014 H01D 112.9 . . ?
H01C C014 H01D 110.4 . . ?
C00H C015 C013 121.2(2) . . ?
C00H C015 H015 119.4 . . ?
C013 C015 H015 119.4 . . ?
C018 C016 H016 126.3 . . ?
C018 C016 C019 107.4(2) . . ?
C019 C016 H016 126.3 . . ?
C00J C017 H017 115.6 . . ?
C018 C017 C00J 108.27(19) . . ?
C018 C017 H017 115.6 . . ?
C018 C017 C01A 100.3(2) . . ?
C01A C017 C00J 99.39(18) . . ?
C01A C017 H017 115.6 . . ?
C016 C018 C017 107.9(2) . . ?
C016 C018 H018 126.0 . . ?
C017 C018 H018 126.0 . . ?
C012 C019 H019 116.1 . . ?
C016 C019 C012 106.22(19) . . ?
C016 C019 H019 116.1 . . ?
C016 C019 C01A 100.2(2) . . ?
C01A C019 C012 99.76(18) . . ?
C01A C019 H019 116.1 . . ?
C017 C01A H01A 113.0 . . ?
C017 C01A H01B 113.0 . . ?
C019 C01A C017 93.49(19) . . ?
C019 C01A H01A 113.0 . . ?
C019 C01A H01B 113.0 . . ?
H01A C01A H01B 110.4 . . ?
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 C00F 1.744(2) . ?
S001 C00Z 1.817(2) . ?
S002 C00C 1.742(2) . ?
S002 C00O 1.818(2) . ?
O003 C00U 1.216(3) . ?
O004 C00R 1.209(3) . ?
N005 C00F 1.390(3) . ?
N005 C00M 1.380(3) . ?
N005 C00Y 1.446(3) . ?
N006 C00C 1.392(3) . ?
N006 C00Q 1.451(3) . ?
N006 C011 1.380(3) . ?
C007 C00B 1.437(3) . ?
C007 C00D 1.501(3) . ?
C007 C00F 1.365(3) . ?
C008 C00A 1.436(3) . ?
C008 C00C 1.368(3) . ?
C008 C00E 1.496(3) . ?
C009 H009 0.9300 . ?
C009 C00B 1.398(3) . ?
C009 C00S 1.378(3) . ?
C00A C00H 1.405(3) . ?
C00A C011 1.408(3) . ?
C00B C00M 1.413(3) . ?
C00D H00D 0.9800 . ?
C00D C00I 1.547(3) . ?
C00D C00J 1.555(3) . ?
C00E H00H 0.9800 . ?
C00E C00K 1.563(3) . ?
C00E C00X 1.546(3) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.388(3) . ?
C00G C00W 1.378(3) . ?
C00H H00K 0.9300 . ?
C00H C015 1.379(3) . ?
C00I H00I 0.9800 . ?
C00I C00R 1.523(3) . ?
C00I C00Z 1.519(3) . ?
C00J H00J 0.9800 . ?
C00J C012 1.552(3) . ?
C00J C017 1.565(3) . ?
C00K H00L 0.9800 . ?
C00K C00T 1.562(3) . ?
C00K C00V 1.551(3) . ?
C00L H00M 0.9300 . ?
C00L C00N 1.512(3) . ?
C00L C010 1.319(4) . ?
C00N H00N 0.9800 . ?
C00N C00V 1.572(3) . ?
C00N C014 1.535(3) . ?
C00O H00O 0.9700 . ?
C00O H00P 0.9700 . ?
C00O C00X 1.524(3) . ?
C00P H00Q 0.9300 . ?
C00P C011 1.400(3) . ?
C00P C013 1.376(3) . ?
C00Q H00R 0.9600 . ?
C00Q H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00R C012 1.506(3) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.401(3) . ?
C00T H00V 0.9800 . ?
C00T C010 1.509(3) . ?
C00T C014 1.537(3) . ?
C00U C00V 1.502(3) . ?
C00U C00X 1.516(3) . ?
C00V H00X 0.9800 . ?
C00W H00W 0.9300 . ?
C00X H00Y 0.9800 . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C010 H010 0.9300 . ?
C012 H012 0.9800 . ?
C012 C019 1.578(3) . ?
C013 H013 0.9300 . ?
C013 C015 1.403(4) . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C018 1.326(4) . ?
C016 C019 1.514(3) . ?
C017 H017 0.9800 . ?
C017 C018 1.509(3) . ?
C017 C01A 1.543(3) . ?
C018 H018 0.9300 . ?
C019 H019 0.9800 . ?
C019 C01A 1.537(3) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
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
S002 C00O C00X C00E 58.8(2) . . . . ?
S002 C00O C00X C00U -65.4(2) . . . . ?
O003 C00U C00V C00K 170.4(2) . . . . ?
O003 C00U C00V C00N -76.5(3) . . . . ?
O003 C00U C00X C00E -162.3(2) . . . . ?
O003 C00U C00X C00O -32.0(3) . . . . ?
O004 C00R C012 C00J 176.2(2) . . . . ?
O004 C00R C012 C019 -71.1(3) . . . . ?
C007 C00B C00M N005 1.5(2) . . . . ?
C007 C00B C00M C00G -177.0(2) . . . . ?
C007 C00D C00I C00R 99.1(2) . . . . ?
C007 C00D C00I C00Z -28.3(3) . . . . ?
C007 C00D C00J C012 -103.2(2) . . . . ?
C007 C00D C00J C017 142.1(2) . . . . ?
C008 C00A C00H C015 -178.4(2) . . . . ?
C008 C00A C011 N006 -0.6(2) . . . . ?
C008 C00A C011 C00P 178.5(2) . . . . ?
C008 C00E C00K C00T 135.2(2) . . . . ?
C008 C00E C00K C00V -110.08(19) . . . . ?
C008 C00E C00X C00O -24.9(3) . . . . ?
C008 C00E C00X C00U 102.8(2) . . . . ?
C009 C00B C00M N005 -179.13(18) . . . . ?
C009 C00B C00M C00G 2.3(3) . . . . ?
C009 C00S C00W C00G 1.6(4) . . . . ?
C00A C008 C00C S002 -177.97(17) . . . . ?
C00A C008 C00C N006 -0.4(2) . . . . ?
C00A C008 C00E C00K -66.2(3) . . . . ?
C00A C008 C00E C00X 175.07(19) . . . . ?
C00A C00H C015 C013 0.0(3) . . . . ?
C00B C007 C00D C00I 179.9(2) . . . . ?
C00B C007 C00D C00J -62.4(3) . . . . ?
C00B C007 C00F S001 -179.44(16) . . . . ?
C00B C007 C00F N005 0.3(2) . . . . ?
C00B C009 C00S C00W 0.6(4) . . . . ?
C00C S002 C00O C00X -51.39(18) . . . . ?
C00C N006 C011 C00A 0.3(2) . . . . ?
C00C N006 C011 C00P -178.7(2) . . . . ?
C00C C008 C00A C00H -179.3(2) . . . . ?
C00C C008 C00A C011 0.6(2) . . . . ?
C00C C008 C00E C00K 110.4(2) . . . . ?
C00C C008 C00E C00X -8.2(3) . . . . ?
C00D C007 C00B C009 -5.2(4) . . . . ?
C00D C007 C00B C00M 174.1(2) . . . . ?
C00D C007 C00F S001 5.3(3) . . . . ?
C00D C007 C00F N005 -174.93(19) . . . . ?
C00D C00I C00R O004 -164.4(2) . . . . ?
C00D C00I C00R C012 17.7(2) . . . . ?
C00D C00I C00Z S001 60.4(2) . . . . ?
C00D C00J C012 C00R -8.1(2) . . . . ?
C00D C00J C012 C019 -127.88(18) . . . . ?
C00D C00J C017 C018 53.5(3) . . . . ?
C00D C00J C017 C01A 157.72(19) . . . . ?
C00E C008 C00A C00H -2.0(4) . . . . ?
C00E C008 C00A C011 177.8(2) . . . . ?
C00E C008 C00C S002 4.8(3) . . . . ?
C00E C008 C00C N006 -177.65(19) . . . . ?
C00E C00K C00T C010 50.3(3) . . . . ?
C00E C00K C00T C014 154.28(19) . . . . ?
C00E C00K C00V C00N -122.93(18) . . . . ?
C00E C00K C00V C00U -1.5(2) . . . . ?
C00F S001 C00Z C00I -50.17(18) . . . . ?
C00F N005 C00M C00B -1.3(2) . . . . ?
C00F N005 C00M C00G 177.1(2) . . . . ?
C00F C007 C00B C009 179.7(2) . . . . ?
C00F C007 C00B C00M -1.1(2) . . . . ?
C00F C007 C00D C00I -5.8(3) . . . . ?
C00F C007 C00D C00J 111.8(2) . . . . ?
C00H C00A C011 N006 179.32(19) . . . . ?
C00H C00A C011 C00P -1.5(3) . . . . ?
C00I C00D C00J C012 18.7(2) . . . . ?
C00I C00D C00J C017 -96.0(2) . . . . ?
C00I C00R C012 C00J -6.0(2) . . . . ?
C00I C00R C012 C019 106.7(2) . . . . ?
C00J C00D C00I C00R -22.0(2) . . . . ?
C00J C00D C00I C00Z -149.37(19) . . . . ?
C00J C012 C019 C016 69.1(2) . . . . ?
C00J C012 C019 C01A -34.7(2) . . . . ?
C00J C017 C018 C016 70.9(2) . . . . ?
C00J C017 C01A C019 -60.9(2) . . . . ?
C00K C00E C00X C00O -146.63(19) . . . . ?
C00K C00E C00X C00U -18.9(2) . . . . ?
C00K C00T C010 C00L 70.4(2) . . . . ?
C00K C00T C014 C00N -60.01(19) . . . . ?
C00L C00N C00V C00K 65.7(2) . . . . ?
C00L C00N C00V C00U -49.4(3) . . . . ?
C00L C00N C014 C00T -49.6(2) . . . . ?
C00M N005 C00F S001 -179.61(15) . . . . ?
C00M N005 C00F C007 0.6(2) . . . . ?
C00M C00G C00W C00S -1.7(3) . . . . ?
C00N C00L C010 C00T -0.1(3) . . . . ?
C00O S002 C00C N006 -153.87(19) . . . . ?
C00O S002 C00C C008 23.4(2) . . . . ?
C00P C013 C015 C00H -2.0(4) . . . . ?
C00Q N006 C00C S002 -2.2(3) . . . . ?
C00Q N006 C00C C008 -179.9(2) . . . . ?
C00Q N006 C011 C00A -179.7(2) . . . . ?
C00Q N006 C011 C00P 1.3(4) . . . . ?
C00R C00I C00Z S001 -63.6(2) . . . . ?
C00R C012 C019 C016 -45.3(3) . . . . ?
C00R C012 C019 C01A -149.0(2) . . . . ?
C00S C009 C00B C007 176.7(2) . . . . ?
C00S C009 C00B C00M -2.4(3) . . . . ?
C00T C00K C00V C00N 0.6(2) . . . . ?
C00T C00K C00V C00U 122.06(18) . . . . ?
C00V C00K C00T C010 -67.1(2) . . . . ?
C00V C00K C00T C014 36.8(2) . . . . ?
C00V C00N C014 C00T 59.97(19) . . . . ?
C00V C00U C00X C00E 18.9(2) . . . . ?
C00V C00U C00X C00O 149.19(18) . . . . ?
C00W C00G C00M N005 -178.4(2) . . . . ?
C00W C00G C00M C00B -0.3(3) . . . . ?
C00X C00E C00K C00T -102.0(2) . . . . ?
C00X C00E C00K C00V 12.7(2) . . . . ?
C00X C00U C00V C00K -10.8(2) . . . . ?
C00X C00U C00V C00N 102.3(2) . . . . ?
C00Y N005 C00F S001 1.2(3) . . . . ?
C00Y N005 C00F C007 -178.5(2) . . . . ?
C00Y N005 C00M C00B 177.9(2) . . . . ?
C00Y N005 C00M C00G -3.8(4) . . . . ?
C00Z S001 C00F N005 -158.38(18) . . . . ?
C00Z S001 C00F C007 21.3(2) . . . . ?
C00Z C00I C00R O004 -34.2(3) . . . . ?
C00Z C00I C00R C012 147.97(19) . . . . ?
C010 C00L C00N C00V -69.4(2) . . . . ?
C010 C00L C00N C014 33.2(2) . . . . ?
C010 C00T C014 C00N 49.6(2) . . . . ?
C011 N006 C00C S002 177.77(16) . . . . ?
C011 N006 C00C C008 0.1(2) . . . . ?
C011 C00A C00H C015 1.8(3) . . . . ?
C011 C00P C013 C015 2.2(3) . . . . ?
C012 C00J C017 C018 -64.3(2) . . . . ?
C012 C00J C017 C01A 40.0(2) . . . . ?
C012 C019 C01A C017 58.37(19) . . . . ?
C013 C00P C011 N006 178.5(2) . . . . ?
C013 C00P C011 C00A -0.5(3) . . . . ?
C014 C00N C00V C00K -37.8(2) . . . . ?
C014 C00N C00V C00U -152.90(19) . . . . ?
C014 C00T C010 C00L -33.0(2) . . . . ?
C016 C019 C01A C017 -50.2(2) . . . . ?
C017 C00J C012 C00R 116.53(19) . . . . ?
C017 C00J C012 C019 -3.2(2) . . . . ?
C018 C016 C019 C012 -69.2(2) . . . . ?
C018 C016 C019 C01A 34.2(2) . . . . ?
C018 C017 C01A C019 49.8(2) . . . . ?
C019 C016 C018 C017 -0.9(3) . . . . ?
C01A C017 C018 C016 -32.6(2) . . . . ?
