#------------------------------------------------------------------------------
#$Date: 2019-11-05 05:40:27 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/14/7701472.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_7701472
loop_
_publ_author_name
'Maji, Milan'
'Kundu, Sabuj'
_publ_section_title
;
 Cooperative Ruthenium Complex Catalyzed Multicomponent Synthesis of
 Pyrimidines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04040D
_journal_year                    2019
_chemical_formula_moiety         'C50 H43 N3 O2 P2 Ru, Cl, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C51 H45 Cl3 N3 O2 P2 Ru'
_chemical_formula_weight         1001.26
_chemical_name_systematic        complex_C
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-18
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4234(8)
_cell_length_b                   14.5749(7)
_cell_length_c                   16.5414(7)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.304
_cell_measurement_theta_min      2.677
_cell_volume                     4682.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SADABS-20/2 (Bruker,2016/2)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS-20/2 (Bruker,2016/2) was used for absorption correction'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0501
_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)+(0.0116P)²+13.4946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4826
_reflns_number_total             6035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04040d2.cif
_cod_data_source_block           16sepa_a
_cod_database_code               7701472
_shelx_shelxl_version_number     2016/6
_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   0.994
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H01C,H01D} of C017, All N(H) groups
 At 1.5 times of:
  {H01A,H01B} of C014
2. Uiso/Uaniso restraints and constraints
C016 \\sim C015: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C015 \\sim C00C: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
3. Others
 Fixed Sof: H01C(0.5) H01D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C017(H01C,H01D)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Ru01 Ru 0.20106(2) 0.750000 0.43028(2) 0.01170(8) Uani 1 2 d S T P . .
P02 P 0.20067(4) 0.58821(5) 0.42679(4) 0.01292(14) Uani 1 1 d . . . . .
Cl03 Cl 0.50827(5) 0.750000 0.65385(7) 0.0239(2) Uani 1 2 d S T P . .
Cl04 Cl 0.68156(8) 0.750000 0.40591(9) 0.0535(4) Uani 1 2 d S T P . .
Cl05 Cl 0.76341(12) 0.750000 0.55115(11) 0.0731(6) Uani 1 2 d S T P . .
O006 O 0.04921(17) 0.750000 0.4010(2) 0.0290(8) Uani 1 2 d S T P . .
O007 O 0.10662(15) 0.750000 0.59076(18) 0.0231(7) Uani 1 2 d S T P . .
N008 N 0.30872(17) 0.750000 0.4430(2) 0.0155(7) Uani 1 2 d S T P . .
N009 N 0.40294(18) 0.750000 0.5196(2) 0.0203(8) Uani 1 2 d S T P . .
H009 H 0.429090 0.750000 0.562999 0.024 Uiso 1 2 calc RS T P . .
N00A N 0.21848(17) 0.750000 0.5627(2) 0.0155(7) Uani 1 2 d S T P . .
C00B C 0.13395(15) 0.4432(2) 0.34858(18) 0.0200(6) Uani 1 1 d . . . . .
H00B H 0.144078 0.408919 0.395961 0.024 Uiso 1 1 calc R . . . .
C00C C 0.15408(19) 0.5345(2) 0.3437(2) 0.0284(6) Uani 1 1 d . U . . .
C00D C 0.3333(2) 0.750000 0.5173(2) 0.0151(8) Uani 1 2 d S T P . .
C00E C 0.15943(15) 0.5328(2) 0.51411(17) 0.0168(6) Uani 1 1 d . . . . .
C00F C 0.09944(16) 0.4016(2) 0.2855(2) 0.0255(7) Uani 1 1 d . . . . .
H00F H 0.085664 0.339294 0.290037 0.031 Uiso 1 1 calc R . . . .
C00G C 0.3699(3) 0.750000 0.3083(3) 0.0264(10) Uani 1 2 d S T P . .
H00G H 0.329759 0.750000 0.275409 0.032 Uiso 1 2 calc RS T P . .
C00H C 0.33061(15) 0.5404(2) 0.48639(18) 0.0190(6) Uani 1 1 d . . . . .
H00H H 0.316128 0.570187 0.534536 0.023 Uiso 1 1 calc R . . . .
C00I C 0.1065(2) 0.750000 0.4144(2) 0.0190(9) Uani 1 2 d S T P . .
C00J C 0.28564(14) 0.53474(19) 0.42100(17) 0.0156(6) Uani 1 1 d . . . . .
C00K C 0.39611(17) 0.5031(2) 0.4823(2) 0.0261(7) Uani 1 1 d . . . . .
H00K H 0.426238 0.507649 0.527385 0.031 Uiso 1 1 calc R . . . .
C00L C 0.30850(16) 0.4923(2) 0.35030(19) 0.0240(7) Uani 1 1 d . . . . .
H00L H 0.279114 0.489156 0.304474 0.029 Uiso 1 1 calc R . . . .
C00M C 0.4353(3) 0.750000 0.2749(3) 0.0350(12) Uani 1 2 d S T P . .
H00M H 0.440165 0.750000 0.217724 0.042 Uiso 1 2 calc RS T P . .
C00N C 0.1873(3) 0.750000 0.7028(3) 0.0246(10) Uani 1 2 d S T P . .
H00N H 0.152227 0.750000 0.742824 0.029 Uiso 1 2 calc RS T P . .
C00O C 0.09063(17) 0.5546(2) 0.5289(2) 0.0258(7) Uani 1 1 d . . . . .
H00O H 0.067808 0.597489 0.494994 0.031 Uiso 1 1 calc R . . . .
C00P C 0.3064(2) 0.750000 0.6656(3) 0.0250(10) Uani 1 2 d S T P . .
H00P H 0.353737 0.750000 0.679879 0.030 Uiso 1 2 calc RS T P . .
C00Q C 0.41750(17) 0.4596(3) 0.4130(2) 0.0325(8) Uani 1 1 d . . . . .
H00Q H 0.462052 0.432856 0.410476 0.039 Uiso 1 1 calc R . . . .
C00R C 0.2860(2) 0.750000 0.5856(2) 0.0158(8) Uani 1 2 d S T P . .
C00S C 0.19127(18) 0.4695(2) 0.5648(2) 0.0305(8) Uani 1 1 d . . . . .
H00S H 0.237857 0.452683 0.555519 0.037 Uiso 1 1 calc R . . . .
C00T C 0.1706(2) 0.750000 0.6203(3) 0.0183(9) Uani 1 2 d S T P . .
C00U C 0.3657(2) 0.750000 0.3923(3) 0.0203(9) Uani 1 2 d S T P . .
C00V C 0.4941(3) 0.750000 0.3232(4) 0.0384(13) Uani 1 2 d S T P . .
H00V H 0.538041 0.750000 0.297880 0.046 Uiso 1 2 calc RS T P . .
C00W C 0.05508(18) 0.5145(2) 0.5925(2) 0.0317(8) Uani 1 1 d . . . . .
H00W H 0.008062 0.529468 0.601251 0.038 Uiso 1 1 calc R . . . .
C00X C 0.37393(18) 0.4548(3) 0.3468(2) 0.0348(8) Uani 1 1 d . . . . .
H00X H 0.389062 0.425585 0.298679 0.042 Uiso 1 1 calc R . . . .
C00Y C 0.4906(3) 0.750000 0.4066(4) 0.0341(12) Uani 1 2 d S T P . .
H00Y H 0.530873 0.750000 0.439221 0.041 Uiso 1 2 calc RS T P . .
C00Z C 0.4248(2) 0.750000 0.4402(3) 0.0236(9) Uani 1 2 d S T P . .
C010 C 0.0874(2) 0.4534(3) 0.6428(2) 0.0374(9) Uani 1 1 d . . . . .
H010 H 0.063117 0.426862 0.686865 0.045 Uiso 1 1 calc R . . . .
C011 C 0.1552(2) 0.4307(3) 0.6291(2) 0.0433(10) Uani 1 1 d . . . . .
H011 H 0.177618 0.388219 0.663821 0.052 Uiso 1 1 calc R . . . .
C012 C 0.0849(2) 0.4498(3) 0.2164(2) 0.0415(10) Uani 1 1 d . . . . .
H012 H 0.060525 0.421407 0.173463 0.050 Uiso 1 1 calc R . . . .
C013 C 0.2557(3) 0.750000 0.7243(3) 0.0321(11) Uani 1 2 d S T P . .
H013 H 0.268247 0.750000 0.779824 0.039 Uiso 1 2 calc RS T P . .
C014 C 0.0511(3) 0.750000 0.6485(4) 0.0359(12) Uani 1 2 d S T P . .
H01A H 0.055(2) 0.688(3) 0.682(3) 0.054 Uiso 1 1 d R . . A -1
H01B H 0.0122(19) 0.776(3) 0.616(2) 0.054 Uiso 1 1 d R . . B -1
C015 C 0.1400(2) 0.5824(2) 0.2735(2) 0.0368(6) Uani 1 1 d . U . . .
H015 H 0.153553 0.644779 0.268821 0.044 Uiso 1 1 calc R . . . .
C016 C 0.1061(2) 0.5401(3) 0.2097(2) 0.0415(7) Uani 1 1 d . U . . .
H016 H 0.097378 0.573195 0.161283 0.050 Uiso 1 1 calc R . . . .
C017 C 0.6814(4) 0.750000 0.5122(4) 0.068(2) Uani 1 2 d S T P . .
H01C H 0.656497 0.804924 0.531865 0.082 Uiso 0.5 1 calc R . . . .
H01D H 0.656497 0.695076 0.531865 0.082 Uiso 0.5 1 calc R . . . .
H H 0.207(3) 0.750000 0.330(3) 0.034(15) Uiso 1 2 d S T P . .
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
P02 Ru01 P02 177.17(4) 7_575 .
P02 Ru01 H 88.61(2) . .
P02 Ru01 H 88.61(2) 7_575 .
N008 Ru01 P02 90.32(2) . .
N008 Ru01 P02 90.32(2) . 7_575
N008 Ru01 N00A 75.48(13) . .
N008 Ru01 H 92.0(18) . .
N00A Ru01 P02 91.412(19) . .
N00A Ru01 P02 91.413(19) . 7_575
N00A Ru01 H 167.4(18) . .
C00I Ru01 P02 89.62(2) . 7_575
C00I Ru01 P02 89.62(2) . .
C00I Ru01 N008 177.62(16) . .
C00I Ru01 N00A 106.91(15) . .
C00I Ru01 H 85.7(18) . .
C00C P02 Ru01 116.70(11) . .
C00C P02 C00E 100.81(15) . .
C00C P02 C00J 103.05(15) . .
C00E P02 Ru01 114.92(10) . .
C00J P02 Ru01 115.13(9) . .
C00J P02 C00E 104.32(13) . .
C00T O007 C014 117.0(4) . .
C00D N008 Ru01 117.0(3) . .
C00D N008 C00U 105.9(3) . .
C00U N008 Ru01 137.1(3) . .
C00D N009 H009 126.8 . .
C00D N009 C00Z 106.4(4) . .
C00Z N009 H009 126.8 . .
C00R N00A Ru01 114.9(3) . .
C00T N00A Ru01 126.9(3) . .
C00T N00A C00R 118.2(4) . .
C00C C00B H00B 119.6 . .
C00F C00B H00B 119.6 . .
C00F C00B C00C 120.9(3) . .
C00B C00C P02 120.5(2) . .
C015 C00C P02 121.0(3) . .
C015 C00C C00B 118.5(3) . .
N008 C00D N009 112.8(4) . .
N008 C00D C00R 119.5(4) . .
N009 C00D C00R 127.6(4) . .
C00O C00E P02 117.1(2) . .
C00S C00E P02 124.8(2) . .
C00S C00E C00O 118.1(3) . .
C00B C00F H00F 119.8 . .
C012 C00F C00B 120.3(3) . .
C012 C00F H00F 119.8 . .
C00M C00G H00G 121.6 . .
C00M C00G C00U 116.8(5) . .
C00U C00G H00G 121.6 . .
C00J C00H H00H 119.5 . .
C00K C00H H00H 119.5 . .
C00K C00H C00J 121.0(3) . .
O006 C00I Ru01 176.8(4) . .
C00H C00J P02 120.0(2) . .
C00H C00J C00L 118.5(3) . .
C00L C00J P02 121.3(2) . .
C00H C00K H00K 120.0 . .
C00Q C00K C00H 119.9(3) . .
C00Q C00K H00K 120.0 . .
C00J C00L H00L 119.9 . .
C00X C00L C00J 120.1(3) . .
C00X C00L H00L 119.9 . .
C00G C00M H00M 119.2 . .
C00G C00M C00V 121.5(5) . .
C00V C00M H00M 119.2 . .
C00T C00N H00N 120.8 . .
C013 C00N H00N 120.8 . .
C013 C00N C00T 118.3(4) . .
C00E C00O H00O 119.5 . .
C00W C00O C00E 120.9(3) . .
C00W C00O H00O 119.5 . .
C00R C00P H00P 121.0 . .
C013 C00P H00P 121.0 . .
C013 C00P C00R 118.0(4) . .
C00K C00Q H00Q 120.1 . .
C00K C00Q C00X 119.8(3) . .
C00X C00Q H00Q 120.1 . .
N00A C00R C00D 113.1(3) . .
N00A C00R C00P 122.7(4) . .
C00P C00R C00D 124.1(4) . .
C00E C00S H00S 119.8 . .
C00E C00S C011 120.4(3) . .
C011 C00S H00S 119.8 . .
O007 C00T C00N 124.8(4) . .
N00A C00T O007 112.9(4) . .
N00A C00T C00N 122.4(4) . .
N008 C00U C00G 130.5(4) . .
N008 C00U C00Z 108.2(4) . .
C00G C00U C00Z 121.3(4) . .
C00M C00V H00V 118.9 . .
C00Y C00V C00M 122.1(5) . .
C00Y C00V H00V 118.9 . .
C00O C00W H00W 119.8 . .
C010 C00W C00O 120.4(3) . .
C010 C00W H00W 119.8 . .
C00L C00X C00Q 120.5(3) . .
C00L C00X H00X 119.7 . .
C00Q C00X H00X 119.7 . .
C00V C00Y H00Y 121.8 . .
C00V C00Y C00Z 116.3(5) . .
C00Z C00Y H00Y 121.8 . .
N009 C00Z C00U 106.7(4) . .
N009 C00Z C00Y 131.5(5) . .
C00Y C00Z C00U 121.9(5) . .
C00W C010 H010 120.2 . .
C00W C010 C011 119.6(3) . .
C011 C010 H010 120.2 . .
C00S C011 H011 119.7 . .
C010 C011 C00S 120.6(4) . .
C010 C011 H011 119.7 . .
C00F C012 H012 120.2 . .
C00F C012 C016 119.6(3) . .
C016 C012 H012 120.2 . .
C00N C013 C00P 120.4(4) . .
C00N C013 H013 119.8 . .
C00P C013 H013 119.8 . .
O007 C014 H01A 108(2) . .
O007 C014 H01B 102(2) . .
H01A C014 H01B 131(3) . .
C00C C015 H015 119.7 . .
C00C C015 C016 120.6(3) . .
C016 C015 H015 119.7 . .
C012 C016 C015 120.1(3) . .
C012 C016 H016 119.9 . .
C015 C016 H016 119.9 . .
Cl04 C017 H01C 109.2 . .
Cl04 C017 H01D 109.2 . .
Cl05 C017 Cl04 111.9(4) . .
Cl05 C017 H01C 109.2 . .
Cl05 C017 H01D 109.2 . .
H01C C017 H01D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru01 P02 2.3588(7) .
Ru01 P02 2.3588(7) 7_575
Ru01 N008 2.102(3) .
Ru01 N00A 2.216(3) .
Ru01 C00I 1.854(4) .
Ru01 H 1.66(5) .
P02 C00C 1.823(3) .
P02 C00E 1.838(3) .
P02 C00J 1.828(3) .
Cl04 C017 1.758(7) .
Cl05 C017 1.719(7) .
O006 C00I 1.136(5) .
O007 C00T 1.336(5) .
O007 C014 1.440(6) .
N008 C00D 1.320(5) .
N008 C00U 1.389(5) .
N009 H009 0.8800 .
N009 C00D 1.352(5) .
N009 C00Z 1.380(6) .
N00A C00R 1.364(5) .
N00A C00T 1.331(5) .
C00B H00B 0.9500 .
C00B C00C 1.390(4) .
C00B C00F 1.380(4) .
C00C C015 1.383(5) .
C00D C00R 1.456(6) .
C00E C00O 1.395(4) .
C00E C00S 1.391(4) .
C00F H00F 0.9500 .
C00F C012 1.371(5) .
C00G H00G 0.9500 .
C00G C00M 1.386(7) .
C00G C00U 1.391(6) .
C00H H00H 0.9500 .
C00H C00J 1.393(4) .
C00H C00K 1.385(4) .
C00J C00L 1.395(4) .
C00K H00K 0.9500 .
C00K C00Q 1.375(5) .
C00L H00L 0.9500 .
C00L C00X 1.385(5) .
C00M H00M 0.9500 .
C00M C00V 1.394(8) .
C00N H00N 0.9500 .
C00N C00T 1.403(6) .
C00N C013 1.376(7) .
C00O H00O 0.9500 .
C00O C00W 1.387(5) .
C00P H00P 0.9500 .
C00P C00R 1.383(6) .
C00P C013 1.381(7) .
C00Q H00Q 0.9500 .
C00Q C00X 1.385(5) .
C00S H00S 0.9500 .
C00S C011 1.394(5) .
C00U C00Z 1.396(6) .
C00V H00V 0.9500 .
C00V C00Y 1.381(8) .
C00W H00W 0.9500 .
C00W C010 1.371(5) .
C00X H00X 0.9500 .
C00Y H00Y 0.9500 .
C00Y C00Z 1.394(6) .
C010 H010 0.9500 .
C010 C011 1.377(5) .
C011 H011 0.9500 .
C012 H012 0.9500 .
C012 C016 1.382(5) .
C013 H013 0.9500 .
C014 H01A 1.06(4) .
C014 H01B 1.00(4) .
C015 H015 0.9500 .
C015 C016 1.388(5) .
C016 H016 0.9500 .
C017 H01C 0.9900 .
C017 H01D 0.9900 .
