#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002609.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_7002609
loop_
_publ_author_name
'Strong, Elizabeth T. J.'
'Price, Jacquelyn T.'
'Jones, Nathan D.'
_publ_section_title
;
 Modular syntheses of chiral and achiral C,N-chelated
 Pd(ii)-pyridinylidenes
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9123
_journal_paper_doi               10.1039/b915085d
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C29 H30 F6 N6 O6 Pd S2'
_chemical_formula_weight         843.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.968(3)
_cell_length_b                   13.049(3)
_cell_length_c                   22.681(5)
_cell_measurement_reflns_used    55219
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     3838.1(15)
_computing_cell_refinement       'Bruker SMART (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SMART (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SMART (Bruker, 1997)'
_computing_publication_material  'Bruker SMART (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8748
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle/plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.17
_refine_diff_density_max         .616
_refine_diff_density_min         -.988
_refine_diff_density_rms         .109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+4.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                7888
_reflns_number_total             8748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915085d.txt
_cod_data_source_block           7
_cod_original_cell_volume        3838.0(13)
_cod_database_code               7002609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39316(2) 1.87253(2) 0.211825(14) 0.03137(10) Uani 1 1 d . . .
C10 C 0.5728(7) 0.4788(7) -0.0076(3) 0.074(2) Uani 1 1 d . . .
F3 F 0.4716(5) 0.4828(5) -0.0186(3) 0.122(2) Uani 1 1 d . . .
F2 F 0.6150(6) 0.4371(4) -0.0519(2) 0.125(2) Uani 1 1 d . . .
F1 F 0.5883(7) 0.4185(4) 0.0389(2) 0.134(3) Uani 1 1 d . . .
S1 S 0.62157(11) 0.60661(10) 0.00873(6) 0.0445(3) Uani 1 1 d . . .
O3 O 0.7262(3) 0.5896(4) 0.0235(2) 0.0643(12) Uani 1 1 d . . .
O2 O 0.5605(4) 0.6372(4) 0.0573(2) 0.0743(14) Uani 1 1 d . . .
O1 O 0.6104(5) 0.6600(5) -0.0454(2) 0.0933(18) Uani 1 1 d . . .
S2 S 0.79579(9) 1.73432(10) 0.25010(6) 0.0403(3) Uani 1 1 d . . .
O4 O 0.8852(3) 1.7843(3) 0.22688(18) 0.0537(9) Uani 1 1 d . . .
O5 O 0.7336(3) 1.7981(3) 0.2874(2) 0.0580(10) Uani 1 1 d . . .
O6 O 0.7400(3) 1.6729(3) 0.2086(2) 0.0510(9) Uani 1 1 d . . .
C50 C 0.8480(4) 1.6403(5) 0.3008(3) 0.0556(15) Uani 1 1 d . . .
F4 F 0.9093(3) 1.5739(3) 0.2727(2) 0.0841(14) Uani 1 1 d . . .
F5 F 0.7737(3) 1.5874(3) 0.3271(2) 0.0789(13) Uani 1 1 d . . .
F6 F 0.9055(3) 1.6856(3) 0.34237(17) 0.0725(11) Uani 1 1 d . . .
N4 N 0.4517(3) 1.9561(3) 0.27911(17) 0.0313(8) Uani 1 1 d . . .
C31 C 0.2660(3) 1.8849(3) 0.2615(2) 0.0322(9) Uani 1 1 d . . .
C18 C 0.4871(3) 2.1385(3) 0.2163(2) 0.0384(10) Uani 1 1 d . . .
H18A H 0.4246 2.1331 0.2380 0.046 Uiso 1 1 calc R . .
C35 C 0.0943(4) 1.8616(4) 0.2942(2) 0.0443(11) Uani 1 1 d . . .
H35A H 0.0270 1.8364 0.2861 0.053 Uiso 1 1 calc R . .
N1 N 0.5341(3) 1.8617(3) 0.16798(17) 0.0363(8) Uani 1 1 d . . .
C11 C 0.7553(4) 2.0300(4) 0.2143(3) 0.0448(11) Uani 1 1 d . . .
H11A H 0.7526 1.9813 0.2454 0.054 Uiso 1 1 calc R . .
C23 C 0.3886(4) 1.9772(3) 0.3202(2) 0.0358(9) Uani 1 1 d . . .
H23A H 0.4087 2.0171 0.3533 0.043 Uiso 1 1 calc R . .
C201 C 0.5591(3) 1.9933(4) 0.2774(2) 0.0322(9) Uani 1 1 d . . .
H20A H 0.6035 1.9342 0.2656 0.039 Uiso 1 1 calc R . .
C15 C 0.6725(4) 2.1595(4) 0.1532(2) 0.0424(12) Uani 1 1 d . . .
C20 C 0.6663(4) 2.0869(4) 0.2003(2) 0.0362(10) Uani 1 1 d . . .
N3 N 0.1694(3) 1.8486(3) 0.2536(2) 0.0405(9) Uani 1 1 d . . .
C41 C 0.6064(4) 1.8500(4) 0.1415(2) 0.0398(10) Uani 1 1 d . . .
C17 C 0.4958(4) 2.2105(4) 0.1701(3) 0.0457(12) Uani 1 1 d . . .
H17A H 0.4387 2.2530 0.1607 0.055 Uiso 1 1 calc R . .
C43 C 0.3270(4) 1.7506(4) 0.0993(2) 0.0386(10) Uani 1 1 d . . .
C34 C 0.1126(4) 1.9101(4) 0.3465(2) 0.0444(11) Uani 1 1 d . . .
H34A H 0.0597 1.9157 0.3753 0.053 Uiso 1 1 calc R . .
N2 N 0.3391(3) 1.7933(3) 0.14135(19) 0.0377(9) Uani 1 1 d . . .
C16 C 0.5832(4) 2.2195(4) 0.1396(3) 0.0463(13) Uani 1 1 d . . .
H16A H 0.5864 2.2671 0.1080 0.056 Uiso 1 1 calc R . .
C33 C 0.2096(4) 1.9509(4) 0.3570(2) 0.0444(12) Uani 1 1 d . . .
H33A H 0.2240 1.9870 0.3925 0.053 Uiso 1 1 calc R . .
C19 C 0.5703(4) 2.0753(4) 0.2301(2) 0.0332(9) Uani 1 1 d . . .
C12 C 0.8458(4) 2.0436(5) 0.1840(3) 0.0580(16) Uani 1 1 d . . .
H12A H 0.9050 2.0047 0.1944 0.070 Uiso 1 1 calc R . .
C14 C 0.7654(5) 2.1715(5) 0.1215(3) 0.0564(16) Uani 1 1 d . . .
H14A H 0.7687 2.2182 0.0894 0.068 Uiso 1 1 calc R . .
C44 C 0.3123(5) 1.6938(4) 0.0449(2) 0.0487(13) Uani 1 1 d . . .
H44A H 0.3693 1.6454 0.0397 0.073 Uiso 1 1 calc R . .
H44B H 0.3106 1.7416 0.0116 0.073 Uiso 1 1 calc R . .
H44C H 0.2470 1.6561 0.0468 0.073 Uiso 1 1 calc R . .
C13 C 0.8516(5) 2.1153(5) 0.1371(3) 0.0615(17) Uani 1 1 d . . .
H13A H 0.9146 2.1248 0.1165 0.074 Uiso 1 1 calc R . .
C42 C 0.7008(4) 1.8369(5) 0.1072(3) 0.0505(14) Uani 1 1 d . . .
H42A H 0.6997 1.8834 0.0733 0.076 Uiso 1 1 calc R . .
H42B H 0.7053 1.7660 0.0933 0.076 Uiso 1 1 calc R . .
H42C H 0.7606 1.8525 0.1321 0.076 Uiso 1 1 calc R . .
C22 C 0.5970(4) 2.0303(4) 0.3378(2) 0.0438(11) Uani 1 1 d . . .
H22A H 0.5889 1.9751 0.3668 0.066 Uiso 1 1 calc R . .
H22B H 0.5564 2.0899 0.3502 0.066 Uiso 1 1 calc R . .
H22C H 0.6699 2.0495 0.3351 0.066 Uiso 1 1 calc R . .
C36 C 0.1402(5) 1.7912(7) 0.2001(4) 0.086(3) Uani 1 1 d . . .
H36A H 0.0674 1.7717 0.2025 0.129 Uiso 1 1 calc R . .
H36B H 0.1828 1.7294 0.1969 0.129 Uiso 1 1 calc R . .
H36C H 0.1511 1.8344 0.1653 0.129 Uiso 1 1 calc R . .
C32 C 0.2850(3) 1.9377(4) 0.3143(2) 0.0331(9) Uani 1 1 d . . .
N6 N 0.1175(6) 1.5699(6) 0.1340(4) 0.090(2) Uani 1 1 d . . .
C400 C 0.0456(6) 1.6088(6) 0.1156(3) 0.0677(19) Uani 1 1 d . . .
C401 C -0.0463(6) 1.6613(7) 0.0943(4) 0.076(2) Uani 1 1 d . . .
H40A H -0.0943 1.6717 0.1272 0.113 Uiso 1 1 calc R . .
H40B H -0.0797 1.6196 0.0639 0.113 Uiso 1 1 calc R . .
H40C H -0.0268 1.7278 0.0777 0.113 Uiso 1 1 calc R . .
N7 N 0.8497(12) -0.0155(11) 0.5051(5) 0.059(4) Uani 0.40 1 d P A 1
C601 C 0.8248(10) -0.0790(8) 0.4778(5) 0.032(2) Uani 0.40 1 d P A 1
C600 C 0.8055(13) -0.1579(10) 0.4431(6) 0.048(3) Uani 0.40 1 d P A 1
H60A H 0.7312 -0.1716 0.4427 0.072 Uiso 0.40 1 calc PR A 1
H60B H 0.8422 -0.2184 0.4578 0.072 Uiso 0.40 1 calc PR A 1
H60C H 0.8288 -0.1423 0.4029 0.072 Uiso 0.40 1 calc PR A 1
N5 N 1.0929(10) -0.1787(9) 0.4885(5) 0.079(3) Uani 0.60 1 d P B 2
C500 C 1.0966(8) -0.1134(8) 0.5208(4) 0.049(2) Uani 0.60 1 d P B 2
C501 C 1.0961(9) -0.0301(7) 0.5621(4) 0.056(3) Uani 0.60 1 d P B 2
H50A H 1.1625 0.0057 0.5605 0.085 Uiso 0.60 1 calc PR B 2
H50B H 1.0849 -0.0568 0.6020 0.085 Uiso 0.60 1 calc PR B 2
H50C H 1.0406 0.0177 0.5520 0.085 Uiso 0.60 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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
C31 Pd1 N4 80.85(17) . . ?
C31 Pd1 N2 101.56(17) . . ?
N4 Pd1 N2 176.91(17) . . ?
C31 Pd1 N1 174.15(17) . . ?
N4 Pd1 N1 93.85(15) . . ?
N2 Pd1 N1 83.83(16) . . ?
F2 C10 F1 108.0(8) . . ?
F2 C10 F3 107.0(7) . . ?
F1 C10 F3 108.6(8) . . ?
F2 C10 S1 113.8(6) . . ?
F1 C10 S1 109.2(5) . . ?
F3 C10 S1 110.1(6) . . ?
O2 S1 O3 113.4(3) . . ?
O2 S1 O1 118.6(4) . . ?
O3 S1 O1 112.3(4) . . ?
O2 S1 C10 102.8(3) . . ?
O3 S1 C10 103.7(4) . . ?
O1 S1 C10 103.8(4) . . ?
O4 S2 O6 115.0(3) . . ?
O4 S2 O5 114.1(3) . . ?
O6 S2 O5 115.4(3) . . ?
O4 S2 C50 103.9(3) . . ?
O6 S2 C50 103.1(3) . . ?
O5 S2 C50 103.2(3) . . ?
F5 C50 F4 108.0(6) . . ?
F5 C50 F6 108.5(5) . . ?
F4 C50 F6 106.8(5) . . ?
F5 C50 S2 111.5(4) . . ?
F4 C50 S2 111.0(5) . . ?
F6 C50 S2 110.8(4) . . ?
C23 N4 C201 123.8(4) . . ?
C23 N4 Pd1 115.4(3) . . ?
C201 N4 Pd1 120.8(3) . . ?
N3 C31 C32 116.7(4) . . ?
N3 C31 Pd1 131.2(3) . . ?
C32 C31 Pd1 112.1(3) . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
N3 C35 C34 121.6(4) . . ?
N3 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
C41 N1 Pd1 174.4(4) . . ?
C12 C11 C20 121.3(6) . . ?
C12 C11 H11A 119.4 . . ?
C20 C11 H11A 119.4 . . ?
N4 C23 C32 117.0(4) . . ?
N4 C23 H23A 121.5 . . ?
C32 C23 H23A 121.5 . . ?
N4 C201 C19 109.9(4) . . ?
N4 C201 C22 112.5(4) . . ?
C19 C201 C22 112.2(4) . . ?
N4 C201 H20A 107.3 . . ?
C19 C201 H20A 107.3 . . ?
C22 C201 H20A 107.3 . . ?
C14 C15 C20 120.1(6) . . ?
C14 C15 C16 121.4(5) . . ?
C20 C15 C16 118.5(5) . . ?
C11 C20 C19 123.5(5) . . ?
C11 C20 C15 118.2(5) . . ?
C19 C20 C15 118.3(5) . . ?
C31 N3 C35 122.3(4) . . ?
C31 N3 C36 121.7(4) . . ?
C35 N3 C36 116.0(4) . . ?
N1 C41 C42 178.9(6) . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
N2 C43 C44 179.1(6) . . ?
C35 C34 C33 119.1(5) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C43 N2 Pd1 167.6(4) . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 H33A 120.9 . . ?
C32 C33 H33A 120.9 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 C201 120.0(4) . . ?
C20 C19 C201 119.5(4) . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C13 C14 C15 120.0(6) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C201 C22 H22A 109.5 . . ?
C201 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C201 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 C23 123.1(5) . . ?
C31 C32 C23 114.6(4) . . ?
N6 C400 C401 177.5(9) . . ?
C400 C401 H40A 109.5 . . ?
C400 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C400 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
N7 C601 C600 173.6(16) . . ?
C601 C600 H60A 109.5 . . ?
C601 C600 H60B 109.5 . . ?
H60A C600 H60B 109.5 . . ?
C601 C600 H60C 109.5 . . ?
H60A C600 H60C 109.5 . . ?
H60B C600 H60C 109.5 . . ?
N5 C500 C501 177.3(13) . . ?
C500 C501 H50A 109.5 . . ?
C500 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C500 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 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
Pd1 C31 2.004(4) . ?
Pd1 N4 2.024(4) . ?
Pd1 N2 2.028(4) . ?
Pd1 N1 2.086(4) . ?
C10 F2 1.267(9) . ?
C10 F1 1.330(9) . ?
C10 F3 1.338(10) . ?
C10 S1 1.821(8) . ?
S1 O2 1.415(5) . ?
S1 O3 1.416(5) . ?
S1 O1 1.419(5) . ?
S2 O4 1.431(4) . ?
S2 O6 1.433(4) . ?
S2 O5 1.435(4) . ?
S2 C50 1.812(6) . ?
C50 F5 1.328(7) . ?
C50 F4 1.338(8) . ?
C50 F6 1.340(7) . ?
N4 C23 1.271(6) . ?
N4 C201 1.474(5) . ?
C31 N3 1.351(6) . ?
C31 C32 1.403(7) . ?
C18 C19 1.393(7) . ?
C18 C17 1.412(7) . ?
C18 H18A 0.9500 . ?
C35 N3 1.352(6) . ?
C35 C34 1.366(8) . ?
C35 H35A 0.9500 . ?
N1 C41 1.123(6) . ?
C11 C12 1.372(8) . ?
C11 C20 1.409(7) . ?
C11 H11A 0.9500 . ?
C23 C32 1.446(6) . ?
C23 H23A 0.9500 . ?
C201 C19 1.522(7) . ?
C201 C22 1.534(6) . ?
C201 H20A 1.0000 . ?
C15 C14 1.411(8) . ?
C15 C20 1.430(7) . ?
C15 C16 1.431(8) . ?
C20 C19 1.426(6) . ?
N3 C36 1.476(7) . ?
C41 C42 1.460(7) . ?
C17 C16 1.334(8) . ?
C17 H17A 0.9500 . ?
C43 N2 1.116(6) . ?
C43 C44 1.452(7) . ?
C34 C33 1.386(8) . ?
C34 H34A 0.9500 . ?
C16 H16A 0.9500 . ?
C33 C32 1.386(7) . ?
C33 H33A 0.9500 . ?
C12 C13 1.418(10) . ?
C12 H12A 0.9500 . ?
C14 C13 1.383(10) . ?
C14 H14A 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C13 H13A 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N6 C400 1.142(10) . ?
C400 C401 1.456(11) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
N7 C601 1.084(19) . ?
C601 C600 1.320(17) . ?
C600 H60A 0.9800 . ?
C600 H60B 0.9800 . ?
C600 H60C 0.9800 . ?
N5 C500 1.125(14) . ?
C500 C501 1.435(12) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
