#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:00:40 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249236.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_7249236
loop_
_publ_author_name
'Zhang, Ying'
'Li, Kai-Dian'
'Zhou, Chang-Quan'
'Xing, Zhi-Xi'
'Huang, Huan-Ming'
_publ_section_title
;
 Catalytic three-component carboamination of unactivated alkenes with
 primary sulfonamides
;
_journal_issue                   20
_journal_name_full               'Green Chemistry'
_journal_page_first              10434
_journal_page_last               10440
_journal_paper_doi               10.1039/D4GC02879A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20 H33 N O4 S'
_chemical_formula_sum            'C20 H33 N O4 S'
_chemical_formula_weight         383.53
_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     dual
_audit_creation_date             2024-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.511(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1602(6)
_cell_length_b                   9.3426(4)
_cell_length_c                   17.4352(8)
_cell_measurement_reflns_used    7446
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.13
_cell_measurement_theta_min      3.53
_cell_volume                     2137.03(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.053
_diffrn_reflns_theta_min         3.531
_diffrn_source_current           1.14
_diffrn_source_power             0.07966319999999999
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8143.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0642
_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)+(0.0860P)²+2.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3443
_reflns_number_total             4376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4gc02879a2.cif
_cod_data_source_block           zpd1_0m
_cod_depositor_comments          'Adding full bibliography for 7249236.cif.'
_cod_database_code               7249236
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00E(H00F,H00G), C00J(H00L,H00M)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), C008(H008), C00A(H00C), C00B(H00D), C00D(H00E)
2.d Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K), C00K(H00N,H00O,H00P), C00L(H00Q,H00R,H00S), C00M(H00T,
 H00U,H00V), C00O(H00W,H00X,H00Y), C00P(H00Z,H,HA), C00Q(H00,HB,HC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S001 S 0.60680(5) 0.56344(7) 0.41304(3) 0.0272(2) Uani 1 1 d . . . . .
O002 O 0.70473(13) 0.5830(2) 0.38425(11) 0.0331(5) Uani 1 1 d . . . . .
O003 O 0.58674(14) 0.6239(2) 0.48622(10) 0.0338(5) Uani 1 1 d . . . . .
N004 N 0.58885(16) 0.3932(2) 0.42043(12) 0.0282(5) Uani 1 1 d . . . . .
H004 H 0.565587 0.357215 0.462294 0.034 Uiso 1 1 calc R U . . .
C005 C 0.51403(19) 0.6301(3) 0.34370(14) 0.0264(6) Uani 1 1 d . . . . .
C006 C 0.6116(2) 0.2992(3) 0.35684(15) 0.0302(6) Uani 1 1 d . . . . .
H00A H 0.667223 0.342067 0.329365 0.036 Uiso 1 1 calc R U . . .
H00B H 0.550603 0.292072 0.320043 0.036 Uiso 1 1 calc R U . . .
O007 O 0.98401(19) 0.2944(4) 0.49220(15) 0.0777(9) Uani 1 1 d . . . . .
C008 C 0.5322(2) 0.6280(3) 0.26642(16) 0.0347(6) Uani 1 1 d . . . . .
H008 H 0.595562 0.594707 0.250790 0.042 Uiso 1 1 calc R U . . .
C009 C 0.3630(2) 0.7240(3) 0.23303(15) 0.0308(6) Uani 1 1 d . . . . .
C00A C 0.3471(2) 0.7249(3) 0.31078(16) 0.0333(6) Uani 1 1 d . . . . .
H00C H 0.283968 0.758664 0.326657 0.040 Uiso 1 1 calc R U . . .
C00B C 0.4214(2) 0.6777(3) 0.36584(15) 0.0322(6) Uani 1 1 d . . . . .
H00D H 0.408601 0.678066 0.418709 0.039 Uiso 1 1 calc R U . . .
C00C C 0.6437(2) 0.1476(3) 0.38431(16) 0.0345(6) Uani 1 1 d . . . . .
C00D C 0.4569(2) 0.6748(3) 0.21233(16) 0.0382(7) Uani 1 1 d . . . . .
H00E H 0.469732 0.673320 0.159465 0.046 Uiso 1 1 calc R U . . .
C00E C 0.7257(2) 0.1572(3) 0.45268(17) 0.0403(7) Uani 1 1 d . . . . .
H00F H 0.695022 0.204468 0.496145 0.048 Uiso 1 1 calc R U . . .
H00G H 0.744502 0.058723 0.469216 0.048 Uiso 1 1 calc R U . . .
C00F C 0.2830(2) 0.7756(3) 0.17050(17) 0.0382(7) Uani 1 1 d . . . . .
O00G O 0.8727(3) 0.2290(4) 0.57351(17) 0.0920(11) Uani 1 1 d . . . . .
C00H C 0.6829(2) 0.0691(3) 0.31402(18) 0.0414(7) Uani 1 1 d . . . . .
H00H H 0.733026 0.134301 0.291575 0.050 Uiso 1 1 calc R U . . .
C00I C 0.1813(2) 0.8130(4) 0.2033(2) 0.0501(9) Uani 1 1 d . . . . .
H00I H 0.155702 0.729163 0.229558 0.075 Uiso 1 1 calc R U . . .
H00J H 0.131555 0.841479 0.161247 0.075 Uiso 1 1 calc R U . . .
H00K H 0.191620 0.892136 0.239948 0.075 Uiso 1 1 calc R U . . .
C00J C 0.8218(2) 0.2366(4) 0.43742(19) 0.0460(8) Uani 1 1 d . . . . .
H00L H 0.855174 0.187308 0.395830 0.055 Uiso 1 1 calc R U . . .
H00M H 0.803850 0.334512 0.419447 0.055 Uiso 1 1 calc R U . . .
C00K C 0.2638(3) 0.6587(4) 0.1093(2) 0.0531(9) Uani 1 1 d . . . . .
H00N H 0.327394 0.638080 0.085652 0.080 Uiso 1 1 calc R U . . .
H00O H 0.212178 0.691678 0.069659 0.080 Uiso 1 1 calc R U . . .
H00P H 0.239714 0.571621 0.133398 0.080 Uiso 1 1 calc R U . . .
C00L C 0.5516(3) 0.0711(4) 0.41419(19) 0.0483(8) Uani 1 1 d . . . . .
H00Q H 0.528301 0.124080 0.458034 0.072 Uiso 1 1 calc R U . . .
H00R H 0.571239 -0.026105 0.430506 0.072 Uiso 1 1 calc R U . . .
H00S H 0.496385 0.066292 0.373137 0.072 Uiso 1 1 calc R U . . .
C00M C 0.3232(3) 0.9108(4) 0.1336(2) 0.0492(8) Uani 1 1 d . . . . .
H00T H 0.336391 0.984593 0.173083 0.074 Uiso 1 1 calc R U . . .
H00U H 0.272315 0.945934 0.093973 0.074 Uiso 1 1 calc R U . . .
H00V H 0.386550 0.888467 0.110128 0.074 Uiso 1 1 calc R U . . .
C00N C 0.8951(3) 0.2457(4) 0.5070(2) 0.0543(9) Uani 1 1 d . . . . .
C00O C 0.5997(3) 0.0374(5) 0.2505(2) 0.0619(10) Uani 1 1 d . . . . .
H00W H 0.551256 -0.031354 0.269267 0.093 Uiso 1 1 calc R U . . .
H00X H 0.630519 -0.002958 0.205883 0.093 Uiso 1 1 calc R U . . .
H00Y H 0.563946 0.126279 0.235394 0.093 Uiso 1 1 calc R U . . .
C00P C 0.7394(3) -0.0689(4) 0.3363(2) 0.0599(10) Uani 1 1 d . . . . .
H00Z H 0.802219 -0.046240 0.367918 0.090 Uiso 1 1 calc R U . . .
H H 0.756438 -0.119235 0.289647 0.090 Uiso 1 1 calc R U . . .
HA H 0.695996 -0.130127 0.365572 0.090 Uiso 1 1 calc R U . . .
C00Q C 1.0584(3) 0.3171(6) 0.5563(3) 0.0830(14) Uani 1 1 d . . . . .
H00 H 1.127107 0.309487 0.538701 0.124 Uiso 1 1 calc R U . . .
HB H 1.049612 0.244626 0.595879 0.124 Uiso 1 1 calc R U . . .
HC H 1.049043 0.412611 0.577895 0.124 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
O002 S001 O003 119.62(11) . . ?
O002 S001 N004 107.15(11) . . ?
O002 S001 C005 107.97(12) . . ?
O003 S001 N004 106.14(12) . . ?
O003 S001 C005 107.69(12) . . ?
N004 S001 C005 107.75(12) . . ?
S001 N004 H004 120.3 . . ?
C006 N004 S001 119.37(18) . . ?
C006 N004 H004 120.3 . . ?
C008 C005 S001 119.9(2) . . ?
C00B C005 S001 120.1(2) . . ?
C00B C005 C008 120.0(2) . . ?
N004 C006 H00A 109.1 . . ?
N004 C006 H00B 109.1 . . ?
N004 C006 C00C 112.5(2) . . ?
H00A C006 H00B 107.8 . . ?
C00C C006 H00A 109.1 . . ?
C00C C006 H00B 109.1 . . ?
C00N O007 C00Q 117.7(3) . . ?
C005 C008 H008 120.4 . . ?
C00D C008 C005 119.3(2) . . ?
C00D C008 H008 120.4 . . ?
C00A C009 C00D 117.4(2) . . ?
C00A C009 C00F 123.1(2) . . ?
C00D C009 C00F 119.6(2) . . ?
C009 C00A H00C 119.3 . . ?
C00B C00A C009 121.5(2) . . ?
C00B C00A H00C 119.3 . . ?
C005 C00B C00A 119.9(2) . . ?
C005 C00B H00D 120.0 . . ?
C00A C00B H00D 120.0 . . ?
C006 C00C C00E 110.1(2) . . ?
C006 C00C C00H 106.8(2) . . ?
C00E C00C C00H 112.4(2) . . ?
C00L C00C C006 109.3(2) . . ?
C00L C00C C00E 106.7(2) . . ?
C00L C00C C00H 111.6(2) . . ?
C008 C00D C009 122.0(3) . . ?
C008 C00D H00E 119.0 . . ?
C009 C00D H00E 119.0 . . ?
C00C C00E H00F 108.3 . . ?
C00C C00E H00G 108.3 . . ?
H00F C00E H00G 107.4 . . ?
C00J C00E C00C 115.9(2) . . ?
C00J C00E H00F 108.3 . . ?
C00J C00E H00G 108.3 . . ?
C009 C00F C00I 112.1(2) . . ?
C009 C00F C00K 109.7(2) . . ?
C00K C00F C00I 108.7(3) . . ?
C00M C00F C009 108.6(2) . . ?
C00M C00F C00I 108.0(3) . . ?
C00M C00F C00K 109.8(3) . . ?
C00C C00H H00H 107.0 . . ?
C00O C00H C00C 113.7(3) . . ?
C00O C00H H00H 107.0 . . ?
C00P C00H C00C 112.7(3) . . ?
C00P C00H H00H 107.0 . . ?
C00P C00H C00O 109.2(3) . . ?
C00F C00I H00I 109.5 . . ?
C00F C00I H00J 109.5 . . ?
C00F C00I H00K 109.5 . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00E C00J H00L 109.1 . . ?
C00E C00J H00M 109.1 . . ?
H00L C00J H00M 107.8 . . ?
C00N C00J C00E 112.5(3) . . ?
C00N C00J H00L 109.1 . . ?
C00N C00J H00M 109.1 . . ?
C00F C00K H00N 109.5 . . ?
C00F C00K H00O 109.5 . . ?
C00F C00K H00P 109.5 . . ?
H00N C00K H00O 109.5 . . ?
H00N C00K H00P 109.5 . . ?
H00O C00K H00P 109.5 . . ?
C00C C00L H00Q 109.5 . . ?
C00C C00L H00R 109.5 . . ?
C00C C00L H00S 109.5 . . ?
H00Q C00L H00R 109.5 . . ?
H00Q C00L H00S 109.5 . . ?
H00R C00L H00S 109.5 . . ?
C00F C00M H00T 109.5 . . ?
C00F C00M H00U 109.5 . . ?
C00F C00M H00V 109.5 . . ?
H00T C00M H00U 109.5 . . ?
H00T C00M H00V 109.5 . . ?
H00U C00M H00V 109.5 . . ?
O007 C00N C00J 113.1(3) . . ?
O00G C00N O007 121.2(3) . . ?
O00G C00N C00J 124.9(3) . . ?
C00H C00O H00W 109.5 . . ?
C00H C00O H00X 109.5 . . ?
C00H C00O H00Y 109.5 . . ?
H00W C00O H00X 109.5 . . ?
H00W C00O H00Y 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
C00H C00P H00Z 109.5 . . ?
C00H C00P H 109.5 . . ?
C00H C00P HA 109.5 . . ?
H00Z C00P H 109.5 . . ?
H00Z C00P HA 109.5 . . ?
H C00P HA 109.5 . . ?
O007 C00Q H00 109.5 . . ?
O007 C00Q HB 109.5 . . ?
O007 C00Q HC 109.5 . . ?
H00 C00Q HB 109.5 . . ?
H00 C00Q HC 109.5 . . ?
HB C00Q HC 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 O002 1.4311(19) . ?
S001 O003 1.4386(19) . ?
S001 N004 1.615(2) . ?
S001 C005 1.763(3) . ?
N004 H004 0.8800 . ?
N004 C006 1.464(3) . ?
C005 C008 1.387(4) . ?
C005 C00B 1.380(4) . ?
C006 H00A 0.9900 . ?
C006 H00B 0.9900 . ?
C006 C00C 1.543(4) . ?
O007 C00N 1.300(4) . ?
O007 C00Q 1.442(4) . ?
C008 H008 0.9500 . ?
C008 C00D 1.383(4) . ?
C009 C00A 1.388(4) . ?
C009 C00D 1.393(4) . ?
C009 C00F 1.532(4) . ?
C00A H00C 0.9500 . ?
C00A C00B 1.388(4) . ?
C00B H00D 0.9500 . ?
C00C C00E 1.547(4) . ?
C00C C00H 1.551(4) . ?
C00C C00L 1.533(4) . ?
C00D H00E 0.9500 . ?
C00E H00F 0.9900 . ?
C00E H00G 0.9900 . ?
C00E C00J 1.508(4) . ?
C00F C00I 1.537(4) . ?
C00F C00K 1.534(5) . ?
C00F C00M 1.530(4) . ?
O00G C00N 1.228(4) . ?
C00H H00H 1.0000 . ?
C00H C00O 1.524(5) . ?
C00H C00P 1.523(5) . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00J H00L 0.9900 . ?
C00J H00M 0.9900 . ?
C00J C00N 1.492(4) . ?
C00K H00N 0.9800 . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00L H00R 0.9800 . ?
C00L H00S 0.9800 . ?
C00M H00T 0.9800 . ?
C00M H00U 0.9800 . ?
C00M H00V 0.9800 . ?
C00O H00W 0.9800 . ?
C00O H00X 0.9800 . ?
C00O H00Y 0.9800 . ?
C00P H00Z 0.9800 . ?
C00P H 0.9800 . ?
C00P HA 0.9800 . ?
C00Q H00 0.9800 . ?
C00Q HB 0.9800 . ?
C00Q HC 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 N004 C006 C00C 150.84(19) . . . . ?
S001 C005 C008 C00D 177.2(2) . . . . ?
S001 C005 C00B C00A -177.5(2) . . . . ?
O002 S001 N004 C006 -46.1(2) . . . . ?
O002 S001 C005 C008 29.0(3) . . . . ?
O002 S001 C005 C00B -154.3(2) . . . . ?
O003 S001 N004 C006 -174.95(18) . . . . ?
O003 S001 C005 C008 159.4(2) . . . . ?
O003 S001 C005 C00B -23.8(3) . . . . ?
N004 S001 C005 C008 -86.4(2) . . . . ?
N004 S001 C005 C00B 90.3(2) . . . . ?
N004 C006 C00C C00E -48.3(3) . . . . ?
N004 C006 C00C C00H -170.5(2) . . . . ?
N004 C006 C00C C00L 68.6(3) . . . . ?
C005 S001 N004 C006 69.9(2) . . . . ?
C005 C008 C00D C009 -0.1(5) . . . . ?
C006 C00C C00E C00J -58.4(3) . . . . ?
C006 C00C C00H C00O -68.1(3) . . . . ?
C006 C00C C00H C00P 166.9(3) . . . . ?
C008 C005 C00B C00A -0.8(4) . . . . ?
C009 C00A C00B C005 0.8(4) . . . . ?
C00A C009 C00D C008 0.2(4) . . . . ?
C00A C009 C00F C00I -5.8(4) . . . . ?
C00A C009 C00F C00K -126.7(3) . . . . ?
C00A C009 C00F C00M 113.4(3) . . . . ?
C00B C005 C008 C00D 0.4(4) . . . . ?
C00C C00E C00J C00N 177.8(3) . . . . ?
C00D C009 C00A C00B -0.5(4) . . . . ?
C00D C009 C00F C00I 174.9(3) . . . . ?
C00D C009 C00F C00K 54.0(4) . . . . ?
C00D C009 C00F C00M -65.9(4) . . . . ?
C00E C00C C00H C00O 171.1(3) . . . . ?
C00E C00C C00H C00P 46.1(4) . . . . ?
C00E C00J C00N O007 170.3(3) . . . . ?
C00E C00J C00N O00G -19.3(6) . . . . ?
C00F C009 C00A C00B -179.8(3) . . . . ?
C00F C009 C00D C008 179.5(3) . . . . ?
C00H C00C C00E C00J 60.5(3) . . . . ?
C00L C00C C00E C00J -176.8(3) . . . . ?
C00L C00C C00H C00O 51.2(4) . . . . ?
C00L C00C C00H C00P -73.7(4) . . . . ?
C00Q O007 C00N O00G 4.9(6) . . . . ?
C00Q O007 C00N C00J 175.7(4) . . . . ?
