#------------------------------------------------------------------------------
#$Date: 2025-01-06 12:22:46 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133979.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_7133979
loop_
_publ_author_name
'Ge, Shen'
'Zhu, Yi-Ming'
'Xu, Xiao-Ping'
'Zi, You'
'Ji, Shun-Jun'
_publ_section_title
;
 Palladium-catalyzed cascade cyclization of isocyanides with
 di-(o-iodophenyl)sulfonylguanidines: access to heterocyclic fused
 quinazolines.
;
_journal_issue                   98
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14613
_journal_page_last               14616
_journal_paper_doi               10.1039/d4cc04084h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H25 N5 O2 S'
_chemical_formula_sum            'C26 H25 N5 O2 S'
_chemical_formula_weight         471.57
_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
_audit_creation_date             2022-07-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.472(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.132(3)
_cell_length_b                   13.230(4)
_cell_length_c                   14.822(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.34
_cell_volume                     2379.6(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.277
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1501 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²+2.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3247
_reflns_number_total             5488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04084h2.cif
_cod_data_source_block           b211203a_0m_a
_cod_depositor_comments
'Adding full bibliography for 7133979--7133980.cif.'
_cod_original_cell_volume        2379.5(11)
_cod_database_code               7133979
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00G-H007
 2.12 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00W(H00W)
3.b Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C00T(H00D,H00E,H00F), C00V(H00I,H00N,H00S), C00Y(H00T,
 H00V,H00X)
;
_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 0.15685(6) 0.31127(6) 0.41088(6) 0.0374(2) Uani 1 1 d . . . . .
O002 O 0.08156(19) 0.27438(19) 0.31866(17) 0.0524(6) Uani 1 1 d . . . . .
O003 O 0.12586(18) 0.40158(17) 0.44848(19) 0.0506(6) Uani 1 1 d . . . . .
N004 N 0.44542(19) 0.30387(18) 0.40236(17) 0.0305(6) Uani 1 1 d . . . . .
N005 N 0.3145(2) 0.1710(2) 0.38072(19) 0.0376(6) Uani 1 1 d . . . . .
N006 N 0.63564(19) 0.2638(2) 0.44992(18) 0.0365(6) Uani 1 1 d . . . . .
N007 N 0.2758(2) 0.33429(19) 0.41612(17) 0.0394(7) Uani 1 1 d . . . . .
H007 H 0.301713 0.394090 0.432998 0.047 Uiso 1 1 calc DR U . . .
N008 N 0.7661(2) 0.38693(19) 0.51928(18) 0.0364(6) Uani 1 1 d . . . . .
C009 C 0.5783(2) 0.4374(2) 0.4229(2) 0.0296(6) Uani 1 1 d . . . . .
C00A C 0.3391(2) 0.2668(2) 0.3960(2) 0.0336(7) Uani 1 1 d . . . . .
C00B C 0.4675(2) 0.4073(2) 0.3910(2) 0.0307(7) Uani 1 1 d . . . . .
C00C C 0.5019(2) 0.1318(2) 0.3984(2) 0.0342(7) Uani 1 1 d . . . . .
C00D C 0.5300(2) 0.2366(2) 0.4175(2) 0.0334(7) Uani 1 1 d . . . . .
C00E C 0.6623(2) 0.3617(2) 0.4665(2) 0.0314(7) Uani 1 1 d . . . . .
C00F C 0.3922(3) 0.1036(2) 0.3778(2) 0.0351(7) Uani 1 1 d . . . . .
C00G C 0.3856(3) 0.4799(2) 0.33559(18) 0.0410(8) Uani 1 1 d . . . . .
H00G H 0.312213 0.460179 0.307267 0.049 Uiso 1 1 calc DR U . . .
C00H C 0.6035(3) 0.5369(2) 0.4058(2) 0.0353(7) Uani 1 1 d . . . . .
H00H H 0.676724 0.557424 0.427712 0.042 Uiso 1 1 calc R U . . .
C00I C 0.1693(2) 0.2157(2) 0.4983(2) 0.0365(7) Uani 1 1 d . . . . .
C00J C 0.4124(3) 0.5733(2) 0.3242(2) 0.0409(8) Uani 1 1 d . . . . .
H00J H 0.356960 0.619932 0.293376 0.049 Uiso 1 1 calc R U . . .
C00K C 0.5216(3) 0.6040(2) 0.3573(2) 0.0407(8) Uani 1 1 d . . . . .
H00K H 0.539076 0.669806 0.346469 0.049 Uiso 1 1 calc R U . . .
C00L C 0.3632(3) 0.0012(2) 0.3589(2) 0.0431(8) Uani 1 1 d . . . . .
H00L H 0.291547 -0.019365 0.347038 0.052 Uiso 1 1 calc R U . . .
C00M C 0.5800(3) 0.0586(3) 0.3988(3) 0.0459(8) Uani 1 1 d . . . . .
H00M H 0.652947 0.077262 0.413837 0.055 Uiso 1 1 calc R U . . .
C00N C 0.8609(2) 0.3159(2) 0.5641(2) 0.0407(8) Uani 1 1 d . . . . .
C00O C 0.4398(3) -0.0681(3) 0.3578(3) 0.0503(9) Uani 1 1 d . . . . .
H00O H 0.419141 -0.135346 0.344049 0.060 Uiso 1 1 calc R U . . .
C00P C 0.1369(3) 0.1181(3) 0.4687(3) 0.0481(9) Uani 1 1 d . . . . .
H00P H 0.111352 0.101119 0.402907 0.058 Uiso 1 1 calc R U . . .
C00Q C 0.2074(3) 0.2404(3) 0.5958(3) 0.0525(9) Uani 1 1 d . . . . .
H00Q H 0.228859 0.306274 0.615983 0.063 Uiso 1 1 calc R U . . .
C00R C 0.5485(3) -0.0397(3) 0.3771(3) 0.0507(9) Uani 1 1 d . . . . .
H00R H 0.599402 -0.087620 0.375201 0.061 Uiso 1 1 calc R U . . .
C00S C 0.9596(3) 0.3809(3) 0.6231(3) 0.0615(11) Uani 1 1 d . . . . .
H00A H 0.976217 0.426395 0.580171 0.092 Uiso 1 1 calc R U . . .
H00B H 1.022073 0.338285 0.655632 0.092 Uiso 1 1 calc R U . . .
H00C H 0.942602 0.419004 0.670700 0.092 Uiso 1 1 calc R U . . .
C00T C 0.8364(3) 0.2414(3) 0.6320(3) 0.0650(11) Uani 1 1 d . . . . .
H00D H 0.813449 0.277860 0.676929 0.097 Uiso 1 1 calc R U . . .
H00E H 0.901704 0.203270 0.667658 0.097 Uiso 1 1 calc R U . . .
H00F H 0.778804 0.196134 0.594058 0.097 Uiso 1 1 calc R U . . .
C00U C 0.2135(4) 0.1658(4) 0.6640(3) 0.0709(12) Uani 1 1 d . . . . .
H00U H 0.239183 0.182490 0.729944 0.085 Uiso 1 1 calc R U . . .
C00V C 0.8840(3) 0.2611(3) 0.4835(3) 0.0604(11) Uani 1 1 d . . . . .
H00I H 0.819818 0.223758 0.443824 0.091 Uiso 1 1 calc R U . . .
H00N H 0.944726 0.215488 0.512107 0.091 Uiso 1 1 calc R U . . .
H00S H 0.902052 0.309626 0.443755 0.091 Uiso 1 1 calc R U . . .
C00W C 0.1429(3) 0.0455(3) 0.5380(3) 0.0631(11) Uani 1 1 d . . . . .
H00W H 0.119641 -0.020034 0.517571 0.076 Uiso 1 1 calc R U . . .
C00X C 0.1819(4) 0.0674(4) 0.6353(3) 0.0689(12) Uani 1 1 d . . . . .
C00Y C 0.1929(6) -0.0137(5) 0.7110(5) 0.127(2) Uani 1 1 d . . . . .
H00T H 0.262489 -0.047438 0.727881 0.191 Uiso 1 1 calc R U . . .
H00V H 0.134262 -0.061898 0.684561 0.191 Uiso 1 1 calc R U . . .
H00X H 0.188868 0.016839 0.768235 0.191 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 S001 O003 117.23(15) . . ?
O002 S001 N007 115.20(14) . . ?
O002 S001 C00I 106.96(15) . . ?
O003 S001 N007 104.10(14) . . ?
O003 S001 C00I 105.61(15) . . ?
N007 S001 C00I 106.96(13) . . ?
C00B N004 C00A 123.6(2) . . ?
C00D N004 C00A 119.4(2) . . ?
C00D N004 C00B 117.0(2) . . ?
C00A N005 C00F 120.0(3) . . ?
C00D N006 C00E 119.4(3) . . ?
S001 N007 H007 118.1 . . ?
C00A N007 S001 123.8(2) . . ?
C00A N007 H007 118.1 . . ?
C00E N008 C00N 126.5(3) . . ?
C00B C009 C00E 118.0(3) . . ?
C00H C009 C00B 119.3(3) . . ?
C00H C009 C00E 122.6(3) . . ?
N005 C00A N004 120.5(3) . . ?
N005 C00A N007 123.8(3) . . ?
N007 C00A N004 115.4(3) . . ?
N004 C00B C00G 124.6(3) . . ?
C009 C00B N004 117.7(3) . . ?
C009 C00B C00G 117.0(3) . . ?
C00F C00C C00D 117.7(3) . . ?
C00F C00C C00M 120.2(3) . . ?
C00M C00C C00D 122.1(3) . . ?
N004 C00D C00C 117.6(3) . . ?
N006 C00D N004 123.3(3) . . ?
N006 C00D C00C 119.1(3) . . ?
N006 C00E C009 119.1(3) . . ?
N008 C00E N006 119.2(3) . . ?
N008 C00E C009 121.6(3) . . ?
N005 C00F C00C 122.4(3) . . ?
N005 C00F C00L 119.1(3) . . ?
C00C C00F C00L 118.4(3) . . ?
C00B C00G H00G 119.3 . . ?
C00J C00G C00B 121.5(3) . . ?
C00J C00G H00G 119.3 . . ?
C009 C00H H00H 119.6 . . ?
C00K C00H C009 120.8(3) . . ?
C00K C00H H00H 119.6 . . ?
C00P C00I S001 120.3(3) . . ?
C00Q C00I S001 119.6(3) . . ?
C00Q C00I C00P 120.1(3) . . ?
C00G C00J H00J 119.3 . . ?
C00G C00J C00K 121.4(3) . . ?
C00K C00J H00J 119.3 . . ?
C00H C00K C00J 119.7(3) . . ?
C00H C00K H00K 120.2 . . ?
C00J C00K H00K 120.2 . . ?
C00F C00L H00L 119.8 . . ?
C00O C00L C00F 120.4(3) . . ?
C00O C00L H00L 119.8 . . ?
C00C C00M H00M 120.0 . . ?
C00R C00M C00C 119.9(3) . . ?
C00R C00M H00M 120.0 . . ?
N008 C00N C00S 106.3(3) . . ?
N008 C00N C00T 110.4(3) . . ?
N008 C00N C00V 109.4(3) . . ?
C00S C00N C00T 109.5(3) . . ?
C00S C00N C00V 109.7(3) . . ?
C00V C00N C00T 111.4(3) . . ?
C00L C00O H00O 119.5 . . ?
C00L C00O C00R 121.1(3) . . ?
C00R C00O H00O 119.5 . . ?
C00I C00P H00P 120.3 . . ?
C00I C00P C00W 119.4(4) . . ?
C00W C00P H00P 120.3 . . ?
C00I C00Q H00Q 120.3 . . ?
C00I C00Q C00U 119.4(4) . . ?
C00U C00Q H00Q 120.3 . . ?
C00M C00R C00O 119.9(3) . . ?
C00M C00R H00R 120.0 . . ?
C00O C00R H00R 120.0 . . ?
C00N C00S H00A 109.5 . . ?
C00N C00S H00B 109.5 . . ?
C00N C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C00N C00T H00D 109.5 . . ?
C00N C00T H00E 109.5 . . ?
C00N C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00Q C00U H00U 119.5 . . ?
C00X C00U C00Q 121.1(4) . . ?
C00X C00U H00U 119.5 . . ?
C00N C00V H00I 109.5 . . ?
C00N C00V H00N 109.5 . . ?
C00N C00V H00S 109.5 . . ?
H00I C00V H00N 109.5 . . ?
H00I C00V H00S 109.5 . . ?
H00N C00V H00S 109.5 . . ?
C00P C00W H00W 119.1 . . ?
C00X C00W C00P 121.8(4) . . ?
C00X C00W H00W 119.1 . . ?
C00U C00X C00Y 120.4(5) . . ?
C00W C00X C00U 118.2(4) . . ?
C00W C00X C00Y 121.4(5) . . ?
C00X C00Y H00T 109.5 . . ?
C00X C00Y H00V 109.5 . . ?
C00X C00Y H00X 109.5 . . ?
H00T C00Y H00V 109.5 . . ?
H00T C00Y H00X 109.5 . . ?
H00V C00Y H00X 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 1.432(2) . ?
S001 O003 1.441(2) . ?
S001 N007 1.563(3) . ?
S001 C00I 1.773(3) . ?
N004 C00A 1.449(4) . ?
N004 C00B 1.422(4) . ?
N004 C00D 1.374(4) . ?
N005 C00A 1.306(4) . ?
N005 C00F 1.369(4) . ?
N006 C00D 1.332(4) . ?
N006 C00E 1.339(4) . ?
N007 H007 0.8600 . ?
N007 C00A 1.329(4) . ?
N008 C00E 1.329(4) . ?
N008 C00N 1.497(4) . ?
C009 C00B 1.405(4) . ?
C009 C00E 1.446(4) . ?
C009 C00H 1.404(4) . ?
C00B C00G 1.441(4) . ?
C00C C00D 1.435(4) . ?
C00C C00F 1.404(4) . ?
C00C C00M 1.408(4) . ?
C00F C00L 1.406(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.313(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.367(4) . ?
C00I C00P 1.377(5) . ?
C00I C00Q 1.375(5) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.387(4) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00O 1.365(5) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.365(5) . ?
C00N C00S 1.523(5) . ?
C00N C00T 1.528(5) . ?
C00N C00V 1.524(5) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.396(5) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.387(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.393(6) . ?
C00R H00R 0.9300 . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
C00T H00D 0.9600 . ?
C00T H00E 0.9600 . ?
C00T H00F 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C00X 1.384(6) . ?
C00V H00I 0.9600 . ?
C00V H00N 0.9600 . ?
C00V H00S 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.365(6) . ?
C00X C00Y 1.519(6) . ?
C00Y H00T 0.9600 . ?
C00Y H00V 0.9600 . ?
C00Y H00X 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
S001 N007 C00A N004 178.24(19) . . . . ?
S001 N007 C00A N005 -8.3(4) . . . . ?
S001 C00I C00P C00W -177.3(3) . . . . ?
S001 C00I C00Q C00U 177.8(3) . . . . ?
O002 S001 N007 C00A -56.3(3) . . . . ?
O002 S001 C00I C00P 17.7(3) . . . . ?
O002 S001 C00I C00Q -159.8(3) . . . . ?
O003 S001 N007 C00A 173.9(2) . . . . ?
O003 S001 C00I C00P 143.3(3) . . . . ?
O003 S001 C00I C00Q -34.2(3) . . . . ?
N004 C00B C00G C00J -176.8(3) . . . . ?
N005 C00F C00L C00O -178.5(3) . . . . ?
N007 S001 C00I C00P -106.3(3) . . . . ?
N007 S001 C00I C00Q 76.2(3) . . . . ?
C009 C00B C00G C00J -7.0(4) . . . . ?
C009 C00H C00K C00J -0.2(5) . . . . ?
C00A N004 C00B C009 164.1(3) . . . . ?
C00A N004 C00B C00G -26.1(4) . . . . ?
C00A N004 C00D N006 -161.4(3) . . . . ?
C00A N004 C00D C00C 17.6(4) . . . . ?
C00A N005 C00F C00C 5.2(4) . . . . ?
C00A N005 C00F C00L -178.5(3) . . . . ?
C00B N004 C00A N005 161.4(3) . . . . ?
C00B N004 C00A N007 -24.9(4) . . . . ?
C00B N004 C00D N006 20.4(4) . . . . ?
C00B N004 C00D C00C -160.6(3) . . . . ?
C00B C009 C00E N006 19.3(4) . . . . ?
C00B C009 C00E N008 -163.4(3) . . . . ?
C00B C009 C00H C00K -1.0(4) . . . . ?
C00B C00G C00J C00K 6.0(5) . . . . ?
C00C C00F C00L C00O -1.9(5) . . . . ?
C00C C00M C00R C00O -2.2(5) . . . . ?
C00D N004 C00A N005 -16.7(4) . . . . ?
C00D N004 C00A N007 157.0(3) . . . . ?
C00D N004 C00B C009 -17.8(4) . . . . ?
C00D N004 C00B C00G 152.0(3) . . . . ?
C00D N006 C00E N008 164.5(3) . . . . ?
C00D N006 C00E C009 -18.1(4) . . . . ?
C00D C00C C00F N005 -3.7(4) . . . . ?
C00D C00C C00F C00L 179.9(3) . . . . ?
C00D C00C C00M C00R -177.8(3) . . . . ?
C00E N006 C00D N004 -2.0(4) . . . . ?
C00E N006 C00D C00C 179.0(3) . . . . ?
C00E N008 C00N C00S -175.8(3) . . . . ?
C00E N008 C00N C00T -57.2(4) . . . . ?
C00E N008 C00N C00V 65.8(4) . . . . ?
C00E C009 C00B N004 -1.0(4) . . . . ?
C00E C009 C00B C00G -171.5(3) . . . . ?
C00E C009 C00H C00K 174.7(3) . . . . ?
C00F N005 C00A N004 4.9(4) . . . . ?
C00F N005 C00A N007 -168.3(3) . . . . ?
C00F C00C C00D N004 -7.9(4) . . . . ?
C00F C00C C00D N006 171.1(3) . . . . ?
C00F C00C C00M C00R 1.4(5) . . . . ?
C00F C00L C00O C00R 1.2(5) . . . . ?
C00G C00J C00K C00H -2.3(5) . . . . ?
C00H C009 C00B N004 174.9(3) . . . . ?
C00H C009 C00B C00G 4.4(4) . . . . ?
C00H C009 C00E N006 -156.4(3) . . . . ?
C00H C009 C00E N008 20.8(4) . . . . ?
C00I S001 N007 C00A 62.4(3) . . . . ?
C00I C00P C00W C00X -1.2(6) . . . . ?
C00I C00Q C00U C00X 0.1(6) . . . . ?
C00L C00O C00R C00M 0.9(6) . . . . ?
C00M C00C C00D N004 171.3(3) . . . . ?
C00M C00C C00D N006 -9.7(5) . . . . ?
C00M C00C C00F N005 177.1(3) . . . . ?
C00M C00C C00F C00L 0.7(4) . . . . ?
C00N N008 C00E N006 0.2(5) . . . . ?
C00N N008 C00E C009 -177.1(3) . . . . ?
C00P C00I C00Q C00U 0.4(5) . . . . ?
C00P C00W C00X C00U 1.6(6) . . . . ?
C00P C00W C00X C00Y -177.2(4) . . . . ?
C00Q C00I C00P C00W 0.2(5) . . . . ?
C00Q C00U C00X C00W -1.0(7) . . . . ?
C00Q C00U C00X C00Y 177.9(4) . . . . ?
