#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:37 +0100 (vie 25 de mar de 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009140.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_7009140
loop_
_publ_author_name
'Pettinari, Claudio'
'Marchetti, Fabio'
'Cingolani, Augusto'
'Pettinari, Riccardo'
'Troyanov, Sergei I.'
'Drozdov, Andrei'
_publ_section_title
;
 Novel bis(acylpyrazolonato)cadmium(II) derivatives and their
 reactivity toward aromatic and aliphatic N2-donor ligands
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              831
_journal_paper_doi               10.1039/a908913f
_journal_year                    2000
_chemical_formula_sum            'C46 H44 Cd N6 O4'
_chemical_formula_weight         857.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.82(3)
_cell_angle_beta                 94.56(3)
_cell_angle_gamma                119.71(2)
_cell_formula_units_Z            8
_cell_length_a                   19.691(4)
_cell_length_b                   19.747(4)
_cell_length_c                   24.343(7)
_cell_measurement_temperature    160(2)
_cell_volume                     8057(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  IPDS(Stoe)
_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  0.1126
_diffrn_reflns_av_sigmaI/netI    0.2755
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33175
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2050
_refine_ls_number_reflns         20789
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1106P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                8186
_reflns_number_total             20789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908913f.txt
_cod_data_source_block           Cd(Qc)2.Phen
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8057(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.35880(8) 0.24714(7) -0.00287(5) 0.0206(3) Uani 1 1 d . . .
Cd2 Cd 0.14032(8) 0.75006(7) 0.00956(5) 0.0220(3) Uani 1 1 d . . .
Cd3 Cd 0.24886(7) 0.39216(6) 0.50014(5) 0.0170(3) Uani 1 1 d . . .
Cd4 Cd 0.24528(7) 0.88554(6) 0.49258(5) 0.0100(3) Uani 1 1 d . . .
O1 O 0.4624(7) 0.3079(6) 0.0658(5) 0.034(3) Uani 1 1 d . . .
O2 O 0.4434(8) 0.3470(7) -0.0441(5) 0.039(4) Uani 1 1 d . . .
O3 O 0.3631(8) 0.1725(7) -0.0758(5) 0.035(3) Uani 1 1 d . . .
O4 O 0.3337(7) 0.1389(6) 0.0351(4) 0.024(3) Uani 1 1 d . . .
O5 O 0.1120(8) 0.8118(6) 0.0783(5) 0.028(3) Uani 1 1 d . . .
O6 O 0.1587(7) 0.8555(6) -0.0288(4) 0.023(3) Uani 1 1 d . . .
O7 O 0.0485(7) 0.6829(6) -0.0686(5) 0.026(3) Uani 1 1 d . . .
O8 O 0.0600(7) 0.6403(6) 0.0420(5) 0.030(3) Uani 1 1 d . . .
O9 O 0.2818(8) 0.3456(7) 0.4272(5) 0.033(3) Uani 1 1 d . . .
O10 O 0.3765(7) 0.4322(6) 0.5368(5) 0.025(3) Uani 1 1 d . . .
O11 O 0.2229(6) 0.3285(6) 0.5715(4) 0.017(3) Uani 1 1 d . . .
O12 O 0.1232(6) 0.2920(6) 0.4613(5) 0.024(3) Uani 1 1 d U . .
O13 O 0.2747(8) 0.8283(7) 0.4213(4) 0.030(3) Uani 1 1 d . . .
O14 O 0.3695(7) 0.9197(6) 0.5319(4) 0.023(3) Uani 1 1 d . . .
O15 O 0.2098(7) 0.8286(7) 0.5658(5) 0.030(3) Uani 1 1 d . . .
O16 O 0.1200(7) 0.7872(6) 0.4541(4) 0.026(3) Uani 1 1 d . . .
N1 N 0.5763(11) 0.4142(9) 0.1184(6) 0.040(5) Uani 1 1 d U . .
N2 N 0.6337(9) 0.4892(8) 0.1119(5) 0.018(3) Uani 1 1 d U . .
N3 N 0.3855(10) 0.0748(8) -0.1191(5) 0.028(4) Uani 1 1 d . . .
N4 N 0.3821(10) 0.0069(9) -0.1098(6) 0.028(4) Uani 1 1 d . . .
N7 N 0.1040(8) 0.9164(7) 0.1254(5) 0.016(3) Uani 1 1 d . . .
N8 N 0.1159(10) 0.9890(8) 0.1156(6) 0.028(4) Uani 1 1 d . . .
N9 N -0.0718(11) 0.5858(9) -0.1183(6) 0.035(4) Uani 1 1 d . . .
N10 N -0.1377(10) 0.5139(9) -0.1147(6) 0.034(5) Uani 1 1 d . . .
N13 N 0.3554(8) 0.3036(8) 0.3808(5) 0.019(3) Uani 1 1 d . . .
N14 N 0.4305(8) 0.3098(8) 0.3894(6) 0.019(3) Uani 1 1 d . . .
N15 N 0.1460(8) 0.2298(7) 0.6201(5) 0.015(3) Uani 1 1 d . . .
N16 N 0.0703(8) 0.1612(7) 0.6116(5) 0.017(3) Uani 1 1 d U . .
N19 N 0.3566(8) 0.7993(7) 0.3732(5) 0.011(3) Uani 1 1 d U . .
N20 N 0.4323(9) 0.8094(7) 0.3829(5) 0.015(3) Uani 1 1 d U . .
N21 N 0.1360(9) 0.7282(8) 0.6137(5) 0.024(4) Uani 1 1 d . . .
N22 N 0.0635(10) 0.6589(9) 0.6047(7) 0.032(4) Uani 1 1 d . . .
C1 C 0.5201(10) 0.3756(9) 0.0680(8) 0.025(4) Uani 1 1 d . . .
C2 C 0.5515(12) 0.4277(10) 0.0302(9) 0.038(5) Uani 1 1 d . . .
C3 C 0.6220(12) 0.4935(11) 0.0593(9) 0.027(5) Uani 1 1 d U . .
C4 C 0.6758(14) 0.5694(10) 0.0426(9) 0.054(7) Uani 1 1 d . . .
H4A H 0.6465 0.5939 0.0315 0.082 Uiso 1 1 calc R . .
H4B H 0.6992 0.5599 0.0117 0.082 Uiso 1 1 calc R . .
H4C H 0.7168 0.6040 0.0736 0.082 Uiso 1 1 calc R . .
C5 C 0.5111(11) 0.4058(10) -0.0278(7) 0.025(4) Uani 1 1 d . . .
C6 C 0.5555(11) 0.4536(9) -0.0712(7) 0.019(4) Uani 1 1 d U . .
C7 C 0.6251(15) 0.4393(14) -0.0811(10) 0.050(7) Uani 1 1 d . . .
H7A H 0.6586 0.4509 -0.0457 0.060 Uiso 1 1 calc R . .
H7B H 0.6045 0.3843 -0.0979 0.060 Uiso 1 1 calc R . .
C8 C 0.6725(13) 0.4940(13) -0.1201(9) 0.046(6) Uani 1 1 d . . .
H8A H 0.7155 0.4855 -0.1280 0.055 Uiso 1 1 calc R . .
H8B H 0.6952 0.5488 -0.1021 0.055 Uiso 1 1 calc R . .
C9 C 0.6167(16) 0.4766(14) -0.1765(9) 0.054(7) Uani 1 1 d . . .
H9A H 0.6470 0.5118 -0.2011 0.065 Uiso 1 1 calc R . .
H9B H 0.5962 0.4225 -0.1952 0.065 Uiso 1 1 calc R . .
C10 C 0.5501(12) 0.4882(12) -0.1657(9) 0.043(6) Uani 1 1 d . . .
H10A H 0.5151 0.4739 -0.2008 0.051 Uiso 1 1 calc R . .
H10B H 0.5706 0.5438 -0.1511 0.051 Uiso 1 1 calc R . .
C11 C 0.5034(12) 0.4394(13) -0.1247(8) 0.039(5) Uani 1 1 d . . .
H11A H 0.4635 0.4526 -0.1165 0.047 Uiso 1 1 calc R . .
H11B H 0.4765 0.3836 -0.1415 0.047 Uiso 1 1 calc R . .
C12 C 0.5671(13) 0.3997(11) 0.1733(8) 0.036(5) Uani 1 1 d . . .
C13 C 0.5968(15) 0.4565(14) 0.2167(8) 0.052(6) Uani 1 1 d . . .
H13 H 0.6281 0.5091 0.2127 0.062 Uiso 1 1 calc R . .
C14 C 0.581(2) 0.4382(19) 0.2676(11) 0.080(8) Uani 1 1 d U . .
H14 H 0.6007 0.4798 0.2979 0.096 Uiso 1 1 calc R . .
C15 C 0.5391(15) 0.362(2) 0.2779(10) 0.081(10) Uani 1 1 d . . .
H15 H 0.5303 0.3518 0.3137 0.097 Uiso 1 1 calc R . .
C16 C 0.5126(17) 0.3068(16) 0.2350(11) 0.072(9) Uani 1 1 d . . .
H16 H 0.4877 0.2547 0.2407 0.087 Uiso 1 1 calc R . .
C17 C 0.5191(13) 0.3204(13) 0.1788(8) 0.046(6) Uani 1 1 d . . .
H17 H 0.4933 0.2794 0.1479 0.055 Uiso 1 1 calc R . .
C18 C 0.3688(10) 0.1106(8) -0.0758(7) 0.020(4) Uani 1 1 d . . .
C19 C 0.3604(10) 0.0647(8) -0.0331(6) 0.017(4) Uani 1 1 d . . .
C20 C 0.3708(10) 0.0040(9) -0.0567(6) 0.009(4) Uani 1 1 d U . .
C21 C 0.3620(14) -0.0690(11) -0.0373(8) 0.043(6) Uani 1 1 d U . .
H21A H 0.3105 -0.0985 -0.0268 0.064 Uiso 1 1 calc R . .
H21B H 0.4020 -0.0538 -0.0055 0.064 Uiso 1 1 calc R . .
H21C H 0.3678 -0.1013 -0.0671 0.064 Uiso 1 1 calc R . .
C22 C 0.3503(10) 0.0857(9) 0.0230(8) 0.024(4) Uani 1 1 d . . .
C23 C 0.3673(13) 0.0478(10) 0.0706(8) 0.028(5) Uani 1 1 d . . .
C24 C 0.3330(11) 0.0591(12) 0.1214(8) 0.033(5) Uani 1 1 d . . .
H24A H 0.3592 0.1150 0.1375 0.040 Uiso 1 1 calc R . .
H24B H 0.2770 0.0397 0.1109 0.040 Uiso 1 1 calc R . .
C25 C 0.3439(14) 0.0153(12) 0.1631(9) 0.042(6) Uani 1 1 d . . .
H25A H 0.3247 0.0259 0.1967 0.050 Uiso 1 1 calc R . .
H25B H 0.3117 -0.0411 0.1482 0.050 Uiso 1 1 calc R . .
C26 C 0.4234(18) 0.0347(17) 0.1782(9) 0.063(8) Uani 1 1 d . . .
H26A H 0.4237 -0.0017 0.2015 0.076 Uiso 1 1 calc R . .
H26B H 0.4528 0.0876 0.2008 0.076 Uiso 1 1 calc R . .
C27 C 0.468(2) 0.0324(18) 0.1290(9) 0.079(10) Uani 1 1 d . . .
H27A H 0.4499 -0.0221 0.1130 0.094 Uiso 1 1 calc R . .
H27B H 0.5241 0.0594 0.1425 0.094 Uiso 1 1 calc R . .
C28 C 0.4511(13) 0.0735(13) 0.0838(8) 0.037(5) Uani 1 1 d . . .
H28A H 0.4812 0.1304 0.0968 0.044 Uiso 1 1 calc R . .
H28B H 0.4693 0.0621 0.0499 0.044 Uiso 1 1 calc R . .
C29 C 0.4073(11) 0.1005(10) -0.1707(6) 0.016(4) Uani 1 1 d U . .
C30 C 0.4231(15) 0.0570(12) -0.2074(8) 0.046(6) Uani 1 1 d . . .
H30 H 0.4154 0.0085 -0.2008 0.055 Uiso 1 1 calc R . .
C31 C 0.4514(15) 0.0843(16) -0.2563(9) 0.062(7) Uani 1 1 d . . .
H31 H 0.4646 0.0545 -0.2809 0.074 Uiso 1 1 calc R . .
C32 C 0.4596(15) 0.1500(14) -0.2678(9) 0.053(7) Uani 1 1 d . . .
H32 H 0.4769 0.1658 -0.3010 0.063 Uiso 1 1 calc R . .
C33 C 0.4426(14) 0.1975(12) -0.2308(8) 0.042(6) Uani 1 1 d . . .
H33 H 0.4495 0.2452 -0.2389 0.050 Uiso 1 1 calc R . .
C34 C 0.4152(12) 0.1723(11) -0.1818(7) 0.040(5) Uani 1 1 d . . .
H34 H 0.4025 0.2023 -0.1570 0.048 Uiso 1 1 calc R . .
N5 N 0.2864(7) 0.2694(7) 0.0622(5) 0.022(3) Uani 1 1 d DU . .
C35 C 0.3087(11) 0.2831(9) 0.1164(6) 0.039(6) Uani 1 1 d D . .
H35 H 0.3574 0.2896 0.1301 0.047 Uiso 1 1 calc R . .
C36 C 0.2612(10) 0.2882(10) 0.1539(7) 0.039(5) Uani 1 1 d D . .
H36 H 0.2763 0.2950 0.1922 0.047 Uiso 1 1 calc R . .
C37 C 0.1919(11) 0.2832(10) 0.1335(6) 0.050(7) Uani 1 1 d D . .
H37 H 0.1609 0.2891 0.1584 0.060 Uiso 1 1 calc R . .
C38 C 0.1671(9) 0.2696(9) 0.0766(5) 0.026(4) Uani 1 1 d DU . .
C39 C 0.2157(8) 0.2625(8) 0.0406(5) 0.023(4) Uani 1 1 d DU . .
C40 C 0.1970(9) 0.2473(9) -0.0171(5) 0.063(6) Uani 1 1 d DU . .
C41 C 0.1270(9) 0.2381(10) -0.0442(5) 0.035(5) Uiso 1 1 d D . .
C42 C 0.1115(11) 0.2314(11) -0.1002(6) 0.051(6) Uani 1 1 d DU . .
H42 H 0.0695 0.2354 -0.1163 0.061 Uiso 1 1 calc R . .
C43 C 0.1590(10) 0.2186(10) -0.1327(6) 0.038(5) Uani 1 1 d DU . .
H43 H 0.1477 0.2088 -0.1716 0.046 Uiso 1 1 calc R . .
C44 C 0.2250(9) 0.2209(10) -0.1053(5) 0.023(4) Uani 1 1 d D . .
H44 H 0.2577 0.2121 -0.1269 0.028 Uiso 1 1 calc R . .
N6 N 0.2432(8) 0.2348(7) -0.0509(4) 0.019(3) Uani 1 1 d DU . .
C45 C 0.1070(12) 0.2525(9) -0.0010(5) 0.102(9) Uani 1 1 d DU . .
H45 H 0.0626 0.2532 -0.0164 0.122 Uiso 1 1 calc R . .
C46 C 0.1021(11) 0.2685(12) 0.0539(5) 0.069(7) Uani 1 1 d DU . .
H46 H 0.0651 0.2762 0.0706 0.082 Uiso 1 1 calc R . .
C47 C 0.1179(10) 0.8797(9) 0.0796(8) 0.025(4) Uani 1 1 d . . .
C48 C 0.1320(10) 0.9302(9) 0.0401(7) 0.023(4) Uani 1 1 d . . .
C49 C 0.1291(10) 0.9950(9) 0.0645(7) 0.014(4) Uani 1 1 d U . .
C50 C 0.1450(12) 1.0712(10) 0.0475(8) 0.033(5) Uani 1 1 d U . .
H50A H 0.1390 1.1031 0.0774 0.049 Uiso 1 1 calc R . .
H50B H 0.1083 1.0602 0.0146 0.049 Uiso 1 1 calc R . .
H50C H 0.1981 1.0993 0.0395 0.049 Uiso 1 1 calc R . .
C51 C 0.1451(10) 0.9105(9) -0.0153(7) 0.025(4) Uani 1 1 d . . .
C52 C 0.1432(13) 0.9567(11) -0.0611(9) 0.032(5) Uani 1 1 d . . .
C53 C 0.0548(11) 0.9405(11) -0.0744(8) 0.025(5) Uani 1 1 d U . .
H53A H 0.0183 0.8847 -0.0892 0.030 Uiso 1 1 calc R . .
H53B H 0.0388 0.9546 -0.0402 0.030 Uiso 1 1 calc R . .
C54 C 0.0524(15) 0.9888(15) -0.1159(9) 0.056(7) Uani 1 1 d . . .
H54A H 0.0834 1.0444 -0.0987 0.067 Uiso 1 1 calc R . .
H54B H -0.0019 0.9757 -0.1263 0.067 Uiso 1 1 calc R . .
C55 C 0.0861(14) 0.9750(14) -0.1715(8) 0.049(6) Uani 1 1 d U . .
H55A H 0.0509 0.9215 -0.1923 0.058 Uiso 1 1 calc R . .
H55B H 0.0891 1.0120 -0.1955 0.058 Uiso 1 1 calc R . .
C56 C 0.1671(12) 0.9874(12) -0.1546(8) 0.036(5) Uani 1 1 d . . .
H56A H 0.1865 0.9762 -0.1879 0.043 Uiso 1 1 calc R . .
H56B H 0.2029 1.0426 -0.1376 0.043 Uiso 1 1 calc R . .
C57 C 0.1684(13) 0.9372(11) -0.1150(7) 0.036(5) Uani 1 1 d . . .
H57A H 0.2214 0.9457 -0.1070 0.044 Uiso 1 1 calc R . .
H57B H 0.1327 0.8818 -0.1315 0.044 Uiso 1 1 calc R . .
C58 C 0.0812(11) 0.8892(10) 0.1734(7) 0.020(4) Uani 1 1 d U . .
C59 C 0.0553(11) 0.9295(11) 0.2096(7) 0.030(5) Uani 1 1 d . . .
H59 H 0.0591 0.9761 0.2017 0.036 Uiso 1 1 calc R . .
C60 C 0.0244(12) 0.9020(12) 0.2565(8) 0.039(5) Uani 1 1 d . . .
H60 H 0.0049 0.9284 0.2783 0.047 Uiso 1 1 calc R . .
C61 C 0.0219(12) 0.8348(12) 0.2719(8) 0.038(5) Uani 1 1 d . . .
H61 H 0.0030 0.8164 0.3041 0.046 Uiso 1 1 calc R . .
C62 C 0.0485(16) 0.7984(14) 0.2371(9) 0.053(7) Uani 1 1 d . . .
H62 H 0.0466 0.7531 0.2462 0.063 Uiso 1 1 calc R . .
C63 C 0.0784(13) 0.8225(10) 0.1891(7) 0.037(5) Uani 1 1 d U . .
H63 H 0.0966 0.7945 0.1675 0.044 Uiso 1 1 calc R . .
C64 C -0.0141(11) 0.6188(9) -0.0716(7) 0.024(4) Uani 1 1 d . . .
C65 C -0.0504(11) 0.5672(9) -0.0338(7) 0.024(4) Uani 1 1 d . . .
C66 C -0.1257(12) 0.5068(10) -0.0614(7) 0.025(5) Uani 1 1 d U . .
C67 C -0.1846(13) 0.4309(10) -0.0463(9) 0.045(6) Uani 1 1 d . . .
H67A H -0.2236 0.3977 -0.0787 0.068 Uiso 1 1 calc R . .
H67B H -0.2101 0.4415 -0.0172 0.068 Uiso 1 1 calc R . .
H67C H -0.1583 0.4045 -0.0333 0.068 Uiso 1 1 calc R . .
C68 C -0.0094(11) 0.5863(9) 0.0242(7) 0.024(4) Uani 1 1 d U . .
C69 C -0.0582(12) 0.5414(11) 0.0668(8) 0.028(5) Uani 1 1 d . . .
C70 C -0.1189(13) 0.5645(13) 0.0768(8) 0.037(6) Uani 1 1 d . . .
H70A H -0.1515 0.5548 0.0414 0.044 Uiso 1 1 calc R . .
H70B H -0.0923 0.6207 0.0922 0.044 Uiso 1 1 calc R . .
C71 C -0.1719(15) 0.5173(18) 0.1174(10) 0.069(8) Uani 1 1 d . . .
H71A H -0.2044 0.5394 0.1279 0.083 Uiso 1 1 calc R . .
H71B H -0.2068 0.4627 0.0988 0.083 Uiso 1 1 calc R . .
C72 C -0.1233(19) 0.5192(15) 0.1702(9) 0.065(9) Uani 1 1 d . . .
H72A H -0.0984 0.5717 0.1931 0.078 Uiso 1 1 calc R . .
H72B H -0.1590 0.4818 0.1914 0.078 Uiso 1 1 calc R . .
C73 C -0.0613(14) 0.5002(12) 0.1599(8) 0.046(6) Uani 1 1 d . . .
H73A H -0.0862 0.4447 0.1429 0.055 Uiso 1 1 calc R . .
H73B H -0.0298 0.5084 0.1954 0.055 Uiso 1 1 calc R . .
C74 C -0.0076(11) 0.5508(10) 0.1219(6) 0.021(4) Uani 1 1 d . . .
H74A H 0.0302 0.5345 0.1141 0.025 Uiso 1 1 calc R . .
H74B H 0.0216 0.6060 0.1403 0.025 Uiso 1 1 calc R . .
C75 C -0.0772(13) 0.6145(11) -0.1706(7) 0.028(5) Uani 1 1 d . . .
C76 C -0.1497(12) 0.5802(11) -0.2029(7) 0.040(5) Uani 1 1 d . . .
H76 H -0.1940 0.5374 -0.1941 0.048 Uiso 1 1 calc R . .
C77 C -0.1540(15) 0.6119(13) -0.2491(9) 0.061(7) Uani 1 1 d . . .
H77 H -0.2017 0.5872 -0.2736 0.073 Uiso 1 1 calc R . .
C78 C -0.0910(19) 0.6787(15) -0.2607(10) 0.063(8) Uani 1 1 d . . .
H78 H -0.0965 0.6993 -0.2921 0.076 Uiso 1 1 calc R . .
C79 C -0.0232(19) 0.7128(13) -0.2272(9) 0.059(8) Uani 1 1 d . . .
H79 H 0.0191 0.7575 -0.2361 0.071 Uiso 1 1 calc R . .
C80 C -0.0098(15) 0.6855(13) -0.1771(9) 0.054(6) Uani 1 1 d . . .
H80 H 0.0375 0.7116 -0.1521 0.064 Uiso 1 1 calc R . .
N11 N 0.2478(8) 0.7727(7) 0.0735(5) 0.027(4) Uani 1 1 d D . .
C81 C 0.2534(11) 0.7885(10) 0.1282(6) 0.044(6) Uani 1 1 d D . .
H81 H 0.2137 0.7929 0.1435 0.053 Uiso 1 1 calc R . .
C82 C 0.3185(10) 0.7988(10) 0.1638(7) 0.040(5) Uani 1 1 d D . .
H82 H 0.3229 0.8122 0.2024 0.049 Uiso 1 1 calc R . .
C83 C 0.3760(11) 0.7889(10) 0.1418(6) 0.047(6) Uani 1 1 d D . .
H83 H 0.4170 0.7917 0.1656 0.056 Uiso 1 1 calc R . .
C84 C 0.3729(8) 0.7748(10) 0.0837(6) 0.033(5) Uani 1 1 d DU . .
C85 C 0.3044(8) 0.7641(8) 0.0527(5) 0.024(5) Uani 1 1 d D . .
C86 C 0.2977(9) 0.7490(9) -0.0040(5) 0.059(6) Uani 1 1 d DU . .
C87 C 0.3598(9) 0.7436(13) -0.0174(6) 0.050 Uiso 1 1 d D . .
C88 C 0.3469(11) 0.7211(12) -0.0763(6) 0.062(7) Uani 1 1 d DU . .
H88 H 0.3849 0.7125 -0.0905 0.074 Uiso 1 1 calc R . .
C89 C 0.2857(11) 0.7098(11) -0.1165(7) 0.074(8) Uani 1 1 d DU . .
H89 H 0.2851 0.6983 -0.1548 0.088 Uiso 1 1 calc R . .
C90 C 0.2239(10) 0.7173(11) -0.0945(6) 0.037(5) Uani 1 1 d DU . .
H90 H 0.1802 0.7101 -0.1179 0.044 Uiso 1 1 calc R . .
N12 N 0.2321(8) 0.7347(7) -0.0400(5) 0.022(4) Uani 1 1 d D . .
C91 C 0.4273(8) 0.7510(9) 0.0067(5) 0.037(5) Uani 1 1 d DU . .
H91 H 0.4643 0.7448 -0.0113 0.045 Uiso 1 1 calc R . .
C92 C 0.4304(9) 0.7694(10) 0.0629(5) 0.031(5) Uani 1 1 d DU . .
H92 H 0.4741 0.7785 0.0873 0.038 Uiso 1 1 calc R . .
C93 C 0.3452(11) 0.3426(9) 0.4257(7) 0.022(4) Uani 1 1 d . . .
C94 C 0.4128(9) 0.3724(9) 0.4674(7) 0.017(4) Uani 1 1 d . . .
C95 C 0.4611(10) 0.3473(9) 0.4402(6) 0.010(4) Uani 1 1 d . . .
C96 C 0.5446(10) 0.3675(10) 0.4578(8) 0.030(5) Uani 1 1 d . . .
H96A H 0.5471 0.3441 0.4898 0.045 Uiso 1 1 calc R . .
H96B H 0.5785 0.4241 0.4675 0.045 Uiso 1 1 calc R . .
H96C H 0.5618 0.3472 0.4276 0.045 Uiso 1 1 calc R . .
C97 C 0.4221(10) 0.4097(8) 0.5225(7) 0.019(4) Uani 1 1 d U . .
C98 C 0.4885(10) 0.4228(9) 0.5681(7) 0.015(4) Uani 1 1 d U . .
C99 C 0.4690(12) 0.3407(10) 0.5812(7) 0.026(5) Uani 1 1 d U . .
H99A H 0.4615 0.3052 0.5472 0.031 Uiso 1 1 calc R . .
H99B H 0.4207 0.3173 0.5975 0.031 Uiso 1 1 calc R . .
C100 C 0.5415(16) 0.3545(13) 0.6243(8) 0.051(7) Uani 1 1 d . . .
H10C H 0.5294 0.3046 0.6354 0.061 Uiso 1 1 calc R . .
H10D H 0.5880 0.3725 0.6061 0.061 Uiso 1 1 calc R . .
C101 C 0.5593(14) 0.4142(12) 0.6754(10) 0.053(7) Uani 1 1 d . . .
H10E H 0.5161 0.3922 0.6969 0.064 Uiso 1 1 calc R . .
H10F H 0.6070 0.4245 0.6986 0.064 Uiso 1 1 calc R . .
C102 C 0.5705(14) 0.4903(12) 0.6622(8) 0.048(6) Uani 1 1 d . . .
H10G H 0.6198 0.5177 0.6476 0.058 Uiso 1 1 calc R . .
H10H H 0.5743 0.5236 0.6963 0.058 Uiso 1 1 calc R . .
C103 C 0.5023(11) 0.4776(11) 0.6191(7) 0.026(4) Uani 1 1 d . . .
H10I H 0.4543 0.4572 0.6357 0.031 Uiso 1 1 calc R . .
H10J H 0.5142 0.5283 0.6095 0.031 Uiso 1 1 calc R . .
C104 C 0.3039(10) 0.2561(9) 0.3314(7) 0.016(4) Uani 1 1 d . . .
C105 C 0.3245(10) 0.2138(10) 0.2938(7) 0.023(4) Uani 1 1 d . . .
H105 H 0.3749 0.2207 0.3002 0.028 Uiso 1 1 calc R . .
C106 C 0.2735(15) 0.1629(12) 0.2480(8) 0.048(6) Uani 1 1 d . . .
H106 H 0.2903 0.1364 0.2238 0.057 Uiso 1 1 calc R . .
C107 C 0.1967(13) 0.1482(11) 0.2354(8) 0.039(6) Uani 1 1 d . . .
H107 H 0.1616 0.1112 0.2045 0.047 Uiso 1 1 calc R . .
C108 C 0.1753(13) 0.1921(11) 0.2718(9) 0.040(6) Uani 1 1 d . . .
H108 H 0.1254 0.1860 0.2641 0.048 Uiso 1 1 calc R . .
C109 C 0.2283(11) 0.2455(10) 0.3201(7) 0.030(5) Uani 1 1 d . . .
H109 H 0.2128 0.2736 0.3442 0.035 Uiso 1 1 calc R . .
C110 C 0.1571(9) 0.2635(8) 0.5723(6) 0.012(4) Uani 1 1 d U . .
C111 C 0.0863(9) 0.2157(8) 0.5333(6) 0.007(3) Uani 1 1 d U . .
C112 C 0.0375(10) 0.1534(9) 0.5604(6) 0.010(4) Uani 1 1 d U . .
C113 C -0.0461(10) 0.0855(10) 0.5412(7) 0.025(4) Uani 1 1 d U . .
H11C H -0.0642 0.0560 0.5708 0.037 Uiso 1 1 calc R . .
H11D H -0.0474 0.0514 0.5090 0.037 Uiso 1 1 calc R . .
H11E H -0.0799 0.1057 0.5315 0.037 Uiso 1 1 calc R . .
C114 C 0.0771(9) 0.2303(8) 0.4776(6) 0.012(3) Uani 1 1 d U . .
C115 C 0.0116(11) 0.1652(9) 0.4338(7) 0.019(4) Uani 1 1 d . . .
C116 C 0.0242(12) 0.0941(10) 0.4184(7) 0.024(4) Uani 1 1 d . . .
H11F H 0.0721 0.1117 0.4019 0.028 Uiso 1 1 calc R . .
H11G H 0.0313 0.0754 0.4523 0.028 Uiso 1 1 calc R . .
C117 C -0.0437(14) 0.0275(12) 0.3784(7) 0.046(6) Uani 1 1 d . . .
H11H H -0.0903 0.0052 0.3966 0.055 Uiso 1 1 calc R . .
H11I H -0.0316 -0.0138 0.3677 0.055 Uiso 1 1 calc R . .
C118 C -0.0616(12) 0.0557(10) 0.3252(7) 0.026(4) Uani 1 1 d U . .
H11J H -0.0176 0.0719 0.3045 0.031 Uiso 1 1 calc R . .
H11K H -0.1085 0.0122 0.3013 0.031 Uiso 1 1 calc R . .
C119 C -0.0746(11) 0.1243(10) 0.3406(8) 0.027(4) Uani 1 1 d . . .
H11L H -0.0832 0.1428 0.3070 0.033 Uiso 1 1 calc R . .
H11M H -0.1213 0.1072 0.3586 0.033 Uiso 1 1 calc R . .
C120 C -0.0036(10) 0.1902(9) 0.3795(7) 0.019(4) Uani 1 1 d . . .
H12A H -0.0115 0.2348 0.3882 0.023 Uiso 1 1 calc R . .
H12B H 0.0425 0.2075 0.3610 0.023 Uiso 1 1 calc R . .
C121 C 0.1980(12) 0.2456(9) 0.6679(6) 0.022(5) Uani 1 1 d . . .
C122 C 0.1816(13) 0.1878(12) 0.7003(9) 0.051(6) Uani 1 1 d . . .
H122 H 0.1343 0.1394 0.6910 0.061 Uiso 1 1 calc R . .
C123 C 0.2375(12) 0.2030(11) 0.7481(8) 0.041(5) Uani 1 1 d . . .
H123 H 0.2258 0.1648 0.7705 0.049 Uiso 1 1 calc R . .
C124 C 0.3091(12) 0.2742(11) 0.7613(9) 0.041(5) Uani 1 1 d . . .
H124 H 0.3460 0.2830 0.7917 0.049 Uiso 1 1 calc R . .
C125 C 0.3250(14) 0.3308(12) 0.7298(8) 0.043(6) Uani 1 1 d . . .
H125 H 0.3710 0.3800 0.7407 0.052 Uiso 1 1 calc R . .
C126 C 0.2731(11) 0.3166(10) 0.6804(7) 0.027(4) Uani 1 1 d . . .
H126 H 0.2880 0.3533 0.6565 0.032 Uiso 1 1 calc R . .
N17 N 0.2404(9) 0.4872(7) 0.4525(5) 0.027(4) Uani 1 1 d DU . .
C127 C 0.2277(11) 0.4754(9) 0.3977(6) 0.034(5) Uani 1 1 d D . .
H127 H 0.2232 0.4302 0.3770 0.041 Uiso 1 1 calc R . .
C128 C 0.2208(16) 0.5316(13) 0.3695(8) 0.073(8) Uani 1 1 d D . .
H128 H 0.2142 0.5260 0.3306 0.087 Uiso 1 1 calc R . .
C129 C 0.2244(13) 0.5944(11) 0.4034(7) 0.049(6) Uani 1 1 d DU . .
H129 H 0.2166 0.6298 0.3857 0.059 Uiso 1 1 calc R . .
C130 C 0.2382(14) 0.6098(9) 0.4599(6) 0.055(6) Uani 1 1 d DU . .
C131 C 0.2459(10) 0.5519(8) 0.4857(5) 0.025(4) Uani 1 1 d DU . .
C132 C 0.2559(11) 0.5584(8) 0.5427(6) 0.037(5) Uani 1 1 d DU . .
C133 C 0.2628(11) 0.6258(8) 0.5766(6) 0.027(4) Uani 1 1 d DU . .
C134 C 0.2721(15) 0.6284(12) 0.6335(7) 0.064(7) Uani 1 1 d DU . .
H134 H 0.2781 0.6722 0.6572 0.077 Uiso 1 1 calc R . .
C135 C 0.2729(15) 0.5696(11) 0.6560(8) 0.070(8) Uani 1 1 d D . .
H135 H 0.2778 0.5719 0.6946 0.085 Uiso 1 1 calc R . .
C136 C 0.2663(15) 0.5050(11) 0.6202(7) 0.055(6) Uani 1 1 d D . .
H136 H 0.2684 0.4652 0.6357 0.065 Uiso 1 1 calc R . .
N18 N 0.2572(9) 0.4987(7) 0.5653(6) 0.033(4) Uani 1 1 d DU . .
C137 C 0.2562(13) 0.6799(10) 0.5512(6) 0.059(7) Uani 1 1 d DU . .
H137 H 0.2571 0.7224 0.5731 0.071 Uiso 1 1 calc R . .
C138 C 0.2483(11) 0.6741(8) 0.4942(6) 0.024(4) Uani 1 1 d DU . .
H138 H 0.2499 0.7156 0.4787 0.029 Uiso 1 1 calc R . .
C139 C 0.3407(10) 0.8313(8) 0.4211(6) 0.010(3) Uani 1 1 d U . .
C140 C 0.4094(9) 0.8641(8) 0.4624(6) 0.013(4) Uani 1 1 d U . .
C141 C 0.4644(11) 0.8469(10) 0.4351(7) 0.018(4) Uani 1 1 d U . .
C142 C 0.5494(10) 0.8697(11) 0.4545(8) 0.030(4) Uani 1 1 d U . .
H14A H 0.5676 0.8485 0.4254 0.044 Uiso 1 1 calc R . .
H14B H 0.5521 0.8486 0.4876 0.044 Uiso 1 1 calc R . .
H14C H 0.5823 0.9265 0.4626 0.044 Uiso 1 1 calc R . .
C143 C 0.4185(9) 0.9003(8) 0.5169(6) 0.010(3) Uani 1 1 d U . .
C144 C 0.4883(10) 0.9198(9) 0.5612(7) 0.016(4) Uani 1 1 d U . .
C145 C 0.4769(11) 0.8414(9) 0.5752(7) 0.018(4) Uani 1 1 d U . .
H14D H 0.4709 0.8069 0.5410 0.021 Uiso 1 1 calc R . .
H14E H 0.4288 0.8151 0.5914 0.021 Uiso 1 1 calc R . .
C146 C 0.5476(13) 0.8555(12) 0.6165(8) 0.041(5) Uani 1 1 d U . .
H14F H 0.5368 0.8056 0.6268 0.049 Uiso 1 1 calc R . .
H14G H 0.5942 0.8752 0.5983 0.049 Uiso 1 1 calc R . .
C147 C 0.5645(14) 0.9147(11) 0.6693(7) 0.038(6) Uani 1 1 d . . .
H14H H 0.6142 0.9281 0.6914 0.046 Uiso 1 1 calc R . .
H14I H 0.5229 0.8904 0.6917 0.046 Uiso 1 1 calc R . .
C148 C 0.5695(11) 0.9908(9) 0.6558(8) 0.029(5) Uani 1 1 d . . .
H14J H 0.5728 1.0232 0.6903 0.034 Uiso 1 1 calc R . .
H14K H 0.6175 1.0206 0.6404 0.034 Uiso 1 1 calc R . .
C149 C 0.4985(11) 0.9743(9) 0.6143(6) 0.019(4) Uani 1 1 d U . .
H14L H 0.4509 0.9501 0.6313 0.022 Uiso 1 1 calc R . .
H14M H 0.5061 1.0239 0.6053 0.022 Uiso 1 1 calc R . .
C150 C 0.3038(12) 0.7468(9) 0.3231(6) 0.018(4) Uani 1 1 d U . .
C151 C 0.3264(11) 0.7048(10) 0.2901(7) 0.025(4) Uani 1 1 d . . .
H151 H 0.3760 0.7105 0.2986 0.030 Uiso 1 1 calc R . .
C152 C 0.2736(12) 0.6525(10) 0.2428(7) 0.029(5) Uani 1 1 d . . .
H152 H 0.2887 0.6221 0.2205 0.035 Uiso 1 1 calc R . .
C153 C 0.2005(12) 0.6433(10) 0.2273(7) 0.029(5) Uani 1 1 d U . .
H153 H 0.1670 0.6092 0.1948 0.034 Uiso 1 1 calc R . .
C154 C 0.1801(13) 0.6863(11) 0.2616(7) 0.034(5) Uani 1 1 d . . .
H154 H 0.1296 0.6789 0.2535 0.041 Uiso 1 1 calc R . .
C155 C 0.2299(11) 0.7404(10) 0.3077(7) 0.025(4) Uani 1 1 d U . .
H155 H 0.2154 0.7725 0.3285 0.030 Uiso 1 1 calc R . .
C156 C 0.1489(11) 0.7636(9) 0.5665(6) 0.019(4) Uani 1 1 d . . .
C157 C 0.0821(11) 0.7118(9) 0.5254(7) 0.022(4) Uani 1 1 d . . .
C158 C 0.0328(12) 0.6503(10) 0.5528(7) 0.018(4) Uani 1 1 d . . .
C159 C -0.0466(11) 0.5786(11) 0.5332(9) 0.043(6) Uani 1 1 d . . .
H15A H -0.0455 0.5493 0.4992 0.064 Uiso 1 1 calc R . .
H15B H -0.0851 0.5942 0.5263 0.064 Uiso 1 1 calc R . .
H15C H -0.0605 0.5459 0.5613 0.064 Uiso 1 1 calc R . .
C160 C 0.0728(11) 0.7225(9) 0.4684(7) 0.020(4) Uani 1 1 d . . .
C161 C 0.0081(10) 0.6583(8) 0.4252(6) 0.014(4) Uani 1 1 d U . .
C162 C 0.0312(12) 0.5959(10) 0.4091(9) 0.039(5) Uani 1 1 d . . .
H16A H 0.0434 0.5790 0.4425 0.046 Uiso 1 1 calc R . .
H16B H 0.0779 0.6184 0.3911 0.046 Uiso 1 1 calc R . .
C163 C -0.0382(16) 0.5242(12) 0.3688(9) 0.053(7) Uani 1 1 d . . .
H16C H -0.0235 0.4849 0.3580 0.064 Uiso 1 1 calc R . .
H16D H -0.0838 0.5001 0.3877 0.064 Uiso 1 1 calc R . .
C164 C -0.0598(16) 0.5490(13) 0.3168(10) 0.065(8) Uani 1 1 d . . .
H16E H -0.0177 0.5638 0.2944 0.078 Uiso 1 1 calc R . .
H16F H -0.1076 0.5042 0.2945 0.078 Uiso 1 1 calc R . .
C165 C -0.0733(13) 0.6176(11) 0.3298(7) 0.041(6) Uani 1 1 d . . .
H16G H -0.1225 0.5994 0.3447 0.049 Uiso 1 1 calc R . .
H16H H -0.0790 0.6357 0.2953 0.049 Uiso 1 1 calc R . .
C166 C -0.0070(12) 0.6867(9) 0.3714(7) 0.026(5) Uani 1 1 d . . .
H16I H -0.0211 0.7268 0.3809 0.031 Uiso 1 1 calc R . .
H16J H 0.0409 0.7103 0.3548 0.031 Uiso 1 1 calc R . .
C167 C 0.1858(13) 0.7624(11) 0.6686(8) 0.029(5) Uani 1 1 d . . .
C168 C 0.1475(17) 0.7310(19) 0.7119(9) 0.097(10) Uani 1 1 d U . .
H168 H 0.0940 0.6924 0.7059 0.116 Uiso 1 1 calc R . .
C169 C 0.192(2) 0.759(2) 0.7641(13) 0.133(13) Uani 1 1 d U . .
H169 H 0.1689 0.7351 0.7937 0.159 Uiso 1 1 calc R . .
C170 C 0.271(2) 0.823(2) 0.7746(11) 0.102(11) Uani 1 1 d U . .
H170 H 0.2969 0.8493 0.8110 0.123 Uiso 1 1 calc R . .
C171 C 0.3087(16) 0.8460(14) 0.7301(9) 0.075(10) Uani 1 1 d . . .
H171 H 0.3634 0.8790 0.7342 0.090 Uiso 1 1 calc R . .
C172 C 0.2603(15) 0.8169(12) 0.6772(9) 0.053(7) Uani 1 1 d . . .
H172 H 0.2830 0.8378 0.6466 0.064 Uiso 1 1 calc R . .
N23 N 0.2348(8) 0.9671(6) 0.4329(5) 0.023(3) Uani 1 1 d D . .
C173 C 0.2188(10) 0.9483(9) 0.3780(6) 0.033(5) Uani 1 1 d D . .
H173 H 0.2151 0.9016 0.3609 0.039 Uiso 1 1 calc R . .
C174 C 0.2073(11) 0.9953(10) 0.3440(7) 0.048(6) Uani 1 1 d D . .
H174 H 0.1948 0.9800 0.3053 0.058 Uiso 1 1 calc R . .
C175 C 0.2152(12) 1.0645(10) 0.3702(7) 0.052(6) Uani 1 1 d DU . .
H175 H 0.2103 1.0980 0.3484 0.063 Uiso 1 1 calc R . .
C176 C 0.2301(12) 1.0864(8) 0.4278(6) 0.041(5) Uani 1 1 d DU . .
C177 C 0.2405(9) 1.0354(7) 0.4592(5) 0.022(4) Uani 1 1 d DU . .
C178 C 0.2542(11) 1.0515(8) 0.5169(5) 0.030(4) Uani 1 1 d DU . .
C179 C 0.2614(14) 1.1232(10) 0.5413(7) 0.057(6) Uani 1 1 d DU . .
C180 C 0.2747(13) 1.1352(10) 0.5991(7) 0.054(6) Uani 1 1 d DU . .
H180 H 0.2792 1.1814 0.6178 0.064 Uiso 1 1 calc R . .
C181 C 0.2823(13) 1.0865(10) 0.6323(7) 0.070(9) Uani 1 1 d D . .
H181 H 0.2937 1.0999 0.6712 0.084 Uiso 1 1 calc R . .
C182 C 0.2713(11) 1.0138(8) 0.6025(5) 0.024(4) Uani 1 1 d DU . .
H182 H 0.2735 0.9773 0.6224 0.028 Uiso 1 1 calc R . .
N24 N 0.2580(9) 0.9982(7) 0.5472(4) 0.021(3) Uani 1 1 d DU . .
C183 C 0.2533(12) 1.1724(9) 0.5111(7) 0.047(6) Uani 1 1 d DU . .
H183 H 0.2581 1.2191 0.5293 0.057 Uiso 1 1 calc R . .
C184 C 0.2378(13) 1.1541(9) 0.4537(7) 0.057(7) Uani 1 1 d DU . .
H184 H 0.2328 1.1884 0.4330 0.068 Uiso 1 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'
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'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 O1 118.0(5) . . ?
O3 Cd1 O2 82.8(4) . . ?
O1 Cd1 O2 80.9(4) . . ?
O3 Cd1 O4 80.4(4) . . ?
O1 Cd1 O4 82.8(4) . . ?
O2 Cd1 O4 147.6(5) . . ?
O3 Cd1 N5 149.7(5) . . ?
O1 Cd1 N5 86.8(5) . . ?
O2 Cd1 N5 120.4(4) . . ?
O4 Cd1 N5 86.3(4) . . ?
O3 Cd1 N6 89.8(4) . . ?
O1 Cd1 N6 150.8(5) . . ?
O2 Cd1 N6 94.9(5) . . ?
O4 Cd1 N6 112.6(4) . . ?
N5 Cd1 N6 70.4(4) . . ?
O5 Cd2 O8 84.5(4) . . ?
O5 Cd2 O6 81.3(4) . . ?
O8 Cd2 O6 149.7(4) . . ?
O5 Cd2 O7 118.1(4) . . ?
O8 Cd2 O7 81.4(4) . . ?
O6 Cd2 O7 82.1(4) . . ?
O5 Cd2 N11 86.8(4) . . ?
O8 Cd2 N11 90.4(4) . . ?
O6 Cd2 N11 115.1(4) . . ?
O7 Cd2 N11 152.5(4) . . ?
O5 Cd2 N12 151.6(4) . . ?
O8 Cd2 N12 112.1(4) . . ?
O6 Cd2 N12 92.4(4) . . ?
O7 Cd2 N12 88.0(4) . . ?
N11 Cd2 N12 70.8(4) . . ?
O9 Cd3 O11 118.7(4) . . ?
O9 Cd3 O10 81.0(5) . . ?
O11 Cd3 O10 82.1(4) . . ?
O9 Cd3 O12 83.4(5) . . ?
O11 Cd3 O12 82.8(4) . . ?
O10 Cd3 O12 149.6(4) . . ?
O9 Cd3 N17 91.6(4) . . ?
O11 Cd3 N17 148.7(4) . . ?
O10 Cd3 N17 112.5(4) . . ?
O12 Cd3 N17 93.8(4) . . ?
O9 Cd3 N18 152.7(5) . . ?
O11 Cd3 N18 84.6(4) . . ?
O10 Cd3 N18 88.9(5) . . ?
O12 Cd3 N18 115.7(5) . . ?
N17 Cd3 N18 68.8(4) . . ?
O15 Cd4 O13 120.2(4) . . ?
O15 Cd4 O16 81.1(4) . . ?
O13 Cd4 O16 81.6(5) . . ?
O15 Cd4 O14 84.0(4) . . ?
O13 Cd4 O14 81.7(4) . . ?
O16 Cd4 O14 147.9(4) . . ?
O15 Cd4 N24 86.1(4) . . ?
O13 Cd4 N24 151.1(4) . . ?
O16 Cd4 N24 116.6(5) . . ?
O14 Cd4 N24 90.4(4) . . ?
O15 Cd4 N23 147.9(5) . . ?
O13 Cd4 N23 88.1(4) . . ?
O16 Cd4 N23 89.4(4) . . ?
O14 Cd4 N23 117.2(4) . . ?
N24 Cd4 N23 70.9(4) . . ?
C1 O1 Cd1 124.1(11) . . ?
C5 O2 Cd1 133.6(11) . . ?
C18 O3 Cd1 127.1(10) . . ?
C22 O4 Cd1 131.9(11) . . ?
C47 O5 Cd2 125.0(11) . . ?
C51 O6 Cd2 133.4(11) . . ?
C64 O7 Cd2 124.9(10) . . ?
C68 O8 Cd2 131.5(9) . . ?
C93 O9 Cd3 126.7(11) . . ?
C97 O10 Cd3 131.6(11) . . ?
C110 O11 Cd3 124.5(9) . . ?
C114 O12 Cd3 130.8(10) . . ?
C139 O13 Cd4 124.3(9) . . ?
C143 O14 Cd4 133.0(10) . . ?
C156 O15 Cd4 126.7(10) . . ?
C160 O16 Cd4 132.1(10) . . ?
N2 N1 C12 117.8(15) . . ?
N2 N1 C1 109.1(12) . . ?
C12 N1 C1 129.1(16) . . ?
C3 N2 N1 107.0(14) . . ?
C18 N3 N4 113.2(12) . . ?
C18 N3 C29 128.4(14) . . ?
N4 N3 C29 118.3(14) . . ?
C20 N4 N3 104.6(14) . . ?
C58 N7 C47 128.2(13) . . ?
C58 N7 N8 122.6(14) . . ?
C47 N7 N8 109.2(12) . . ?
C49 N8 N7 108.4(15) . . ?
C64 N9 N10 114.4(13) . . ?
C64 N9 C75 131.3(16) . . ?
N10 N9 C75 114.3(15) . . ?
C66 N10 N9 103.5(14) . . ?
C93 N13 C104 131.1(16) . . ?
C93 N13 N14 111.0(13) . . ?
C104 N13 N14 117.7(14) . . ?
C95 N14 N13 104.9(14) . . ?
C110 N15 C121 131.4(14) . . ?
C110 N15 N16 109.5(12) . . ?
C121 N15 N16 118.4(12) . . ?
C112 N16 N15 106.4(12) . . ?
C139 N19 N20 110.4(12) . . ?
C139 N19 C150 129.9(14) . . ?
N20 N19 C150 118.3(12) . . ?
C141 N20 N19 107.8(13) . . ?
N22 N21 C156 111.3(13) . . ?
N22 N21 C167 122.2(13) . . ?
C156 N21 C167 126.0(14) . . ?
C158 N22 N21 105.4(12) . . ?
O1 C1 C2 136.2(17) . . ?
O1 C1 N1 119.1(15) . . ?
C2 C1 N1 104.5(14) . . ?
C3 C2 C1 106.7(17) . . ?
C3 C2 C5 133.1(17) . . ?
C1 C2 C5 120.2(16) . . ?
N2 C3 C2 112.0(16) . . ?
N2 C3 C4 116.7(18) . . ?
C2 C3 C4 130.5(18) . . ?
O2 C5 C2 122.8(15) . . ?
O2 C5 C6 118.2(14) . . ?
C2 C5 C6 118.9(16) . . ?
C11 C6 C5 114.0(16) . . ?
C11 C6 C7 112.5(17) . . ?
C5 C6 C7 109.3(13) . . ?
C8 C7 C6 107.5(15) . . ?
C7 C8 C9 109.7(19) . . ?
C10 C9 C8 110.9(18) . . ?
C9 C10 C11 112.5(16) . . ?
C6 C11 C10 111.7(16) . . ?
C13 C12 N1 122.4(17) . . ?
C13 C12 C17 121.0(19) . . ?
N1 C12 C17 116.5(18) . . ?
C12 C13 C14 119(2) . . ?
C13 C14 C15 125(3) . . ?
C16 C15 C14 116(2) . . ?
C15 C16 C17 124(2) . . ?
C12 C17 C16 115(2) . . ?
O3 C18 N3 125.1(13) . . ?
O3 C18 C19 130.2(16) . . ?
N3 C18 C19 104.7(12) . . ?
C20 C19 C18 105.0(13) . . ?
C20 C19 C22 130.4(13) . . ?
C18 C19 C22 124.3(13) . . ?
N4 C20 C19 112.2(13) . . ?
N4 C20 C21 114.2(15) . . ?
C19 C20 C21 133.1(14) . . ?
O4 C22 C19 120.9(13) . . ?
O4 C22 C23 119.0(16) . . ?
C19 C22 C23 119.9(15) . . ?
C28 C23 C24 112.7(17) . . ?
C28 C23 C22 112.7(13) . . ?
C24 C23 C22 111.7(16) . . ?
C25 C24 C23 109.4(16) . . ?
C26 C25 C24 114.4(18) . . ?
C25 C26 C27 116(2) . . ?
C26 C27 C28 109.5(18) . . ?
C23 C28 C27 112.8(19) . . ?
C30 C29 C34 120.1(15) . . ?
C30 C29 N3 118.8(15) . . ?
C34 C29 N3 121.1(16) . . ?
C29 C30 C31 120.0(19) . . ?
C32 C31 C30 121(2) . . ?
C31 C32 C33 120.7(17) . . ?
C32 C33 C34 119.1(18) . . ?
C33 C34 C29 119(2) . . ?
C35 N5 C39 120.7(12) . . ?
C35 N5 Cd1 122.4(10) . . ?
C39 N5 Cd1 116.8(8) . . ?
N5 C35 C36 121.4(15) . . ?
C37 C36 C35 118.9(14) . . ?
C36 C37 C38 121.1(14) . . ?
C46 C38 C39 117.8(11) . . ?
C46 C38 C37 124.1(13) . . ?
C39 C38 C37 117.9(12) . . ?
C40 C39 C38 123.6(11) . . ?
C40 C39 N5 116.4(10) . . ?
C38 C39 N5 120.0(11) . . ?
C41 C40 C39 122.0(12) . . ?
C41 C40 N6 116.1(11) . . ?
C39 C40 N6 121.7(11) . . ?
C45 C41 C40 93.3(14) . . ?
C45 C41 C42 142.6(17) . . ?
C40 C41 C42 122.8(13) . . ?
C43 C42 C41 118.5(14) . . ?
C42 C43 C44 117.3(14) . . ?
N6 C44 C43 123.4(14) . . ?
C44 N6 C40 120.9(12) . . ?
C44 N6 Cd1 124.3(10) . . ?
C40 N6 Cd1 114.7(8) . . ?
C41 C45 C46 164(2) . . ?
C38 C46 C45 98.5(14) . . ?
O5 C47 N7 121.6(14) . . ?
O5 C47 C48 133.8(18) . . ?
N7 C47 C48 104.4(13) . . ?
C49 C48 C47 108.0(16) . . ?
C49 C48 C51 130.1(14) . . ?
C47 C48 C51 121.9(15) . . ?
N8 C49 C48 109.6(14) . . ?
N8 C49 C50 115.3(16) . . ?
C48 C49 C50 134.7(16) . . ?
O6 C51 C48 122.5(13) . . ?
O6 C51 C52 116.6(16) . . ?
C48 C51 C52 120.9(15) . . ?
C57 C52 C51 115.4(15) . . ?
C57 C52 C53 109.3(16) . . ?
C51 C52 C53 107.8(14) . . ?
C54 C53 C52 109.0(15) . . ?
C53 C54 C55 112.9(17) . . ?
C56 C55 C54 108.6(16) . . ?
C57 C56 C55 113.3(16) . . ?
C56 C57 C52 110.2(16) . . ?
N7 C58 C63 125.5(17) . . ?
N7 C58 C59 118.0(14) . . ?
C63 C58 C59 116.5(16) . . ?
C60 C59 C58 121.9(17) . . ?
C59 C60 C61 121.0(19) . . ?
C62 C61 C60 115.7(16) . . ?
C61 C62 C63 125.6(18) . . ?
C62 C63 C58 119.2(19) . . ?
O7 C64 N9 122.0(14) . . ?
O7 C64 C65 135.2(15) . . ?
N9 C64 C65 102.5(15) . . ?
C66 C65 C64 107.8(14) . . ?
C66 C65 C68 132.6(14) . . ?
C64 C65 C68 119.5(15) . . ?
N10 C66 C65 111.3(15) . . ?
N10 C66 C67 115.6(17) . . ?
C65 C66 C67 131.8(15) . . ?
O8 C68 C65 125.2(15) . . ?
O8 C68 C69 117.3(15) . . ?
C65 C68 C69 117.3(16) . . ?
C70 C69 C68 109.8(13) . . ?
C70 C69 C74 111.9(16) . . ?
C68 C69 C74 113.5(16) . . ?
C69 C70 C71 111.2(17) . . ?
C72 C71 C70 112(2) . . ?
C73 C72 C71 114.7(19) . . ?
C72 C73 C74 112.0(17) . . ?
C73 C74 C69 109.3(16) . . ?
C76 C75 C80 124.9(16) . . ?
C76 C75 N9 117.8(17) . . ?
C80 C75 N9 116.0(19) . . ?
C75 C76 C77 116.5(18) . . ?
C76 C77 C78 123(2) . . ?
C79 C78 C77 119.1(19) . . ?
C78 C79 C80 124(2) . . ?
C75 C80 C79 112(2) . . ?
C81 N11 C85 118.5(13) . . ?
C81 N11 Cd2 124.2(11) . . ?
C85 N11 Cd2 117.2(9) . . ?
N11 C81 C82 120.8(15) . . ?
C83 C82 C81 120.0(15) . . ?
C82 C83 C84 120.2(14) . . ?
C92 C84 C85 125.9(13) . . ?
C92 C84 C83 119.9(13) . . ?
C85 C84 C83 114.2(12) . . ?
N11 C85 C86 117.2(11) . . ?
N11 C85 C84 125.9(11) . . ?
C86 C85 C84 116.7(11) . . ?
C87 C86 C85 109.1(11) . . ?
C87 C86 N12 127.6(12) . . ?
C85 C86 N12 123.1(11) . . ?
C91 C87 C86 140.8(13) . . ?
C91 C87 C88 112.2(12) . . ?
C86 C87 C88 107.0(12) . . ?
C89 C88 C87 130.0(15) . . ?
C88 C89 C90 115.1(14) . . ?
N12 C90 C89 116.6(14) . . ?
C90 N12 C86 123.4(13) . . ?
C90 N12 Cd2 125.0(10) . . ?
C86 N12 Cd2 111.5(8) . . ?
C87 C91 C92 105.8(12) . . ?
C84 C92 C91 121.7(13) . . ?
O9 C93 N13 122.1(16) . . ?
O9 C93 C94 130.3(17) . . ?
N13 C93 C94 107.5(17) . . ?
C97 C94 C93 125.6(17) . . ?
C97 C94 C95 131.4(15) . . ?
C93 C94 C95 102.7(15) . . ?
N14 C95 C94 113.6(15) . . ?
N14 C95 C96 115.0(16) . . ?
C94 C95 C96 130.7(15) . . ?
O10 C97 C94 121.5(16) . . ?
O10 C97 C98 117.2(15) . . ?
C94 C97 C98 121.3(16) . . ?
C103 C98 C99 111.0(13) . . ?
C103 C98 C97 114.8(15) . . ?
C99 C98 C97 107.9(13) . . ?
C98 C99 C100 107.2(15) . . ?
C101 C100 C99 112.0(17) . . ?
C102 C101 C100 113.0(17) . . ?
C101 C102 C103 112.1(17) . . ?
C98 C103 C102 112.5(16) . . ?
C105 C104 C109 117.8(16) . . ?
C105 C104 N13 120.7(16) . . ?
C109 C104 N13 121.4(16) . . ?
C106 C105 C104 121.7(18) . . ?
C105 C106 C107 123(2) . . ?
C106 C107 C108 116.3(19) . . ?
C107 C108 C109 121.1(19) . . ?
C104 C109 C108 119.9(18) . . ?
O11 C110 N15 119.7(13) . . ?
O11 C110 C111 133.6(12) . . ?
N15 C110 C111 106.7(12) . . ?
C112 C111 C110 104.9(12) . . ?
C112 C111 C114 132.2(13) . . ?
C110 C111 C114 122.7(12) . . ?
N16 C112 C111 112.5(14) . . ?
N16 C112 C113 117.2(14) . . ?
C111 C112 C113 130.1(13) . . ?
O12 C114 C111 124.4(14) . . ?
O12 C114 C115 116.3(13) . . ?
C111 C114 C115 119.1(12) . . ?
C114 C115 C120 115.4(13) . . ?
C114 C115 C116 112.5(14) . . ?
C120 C115 C116 107.8(13) . . ?
C117 C116 C115 112.2(15) . . ?
C116 C117 C118 111.2(15) . . ?
C119 C118 C117 110.9(14) . . ?
C120 C119 C118 109.5(15) . . ?
C119 C120 C115 112.1(12) . . ?
N15 C121 C122 119.9(16) . . ?
N15 C121 C126 120.6(13) . . ?
C122 C121 C126 119.0(17) . . ?
C121 C122 C123 119.7(18) . . ?
C124 C123 C122 120.5(17) . . ?
C125 C124 C123 119.7(18) . . ?
C124 C125 C126 121.5(18) . . ?
C121 C126 C125 119.0(15) . . ?
C127 N17 C131 122.9(11) . . ?
C127 N17 Cd3 120.5(10) . . ?
C131 N17 Cd3 116.5(8) . . ?
N17 C127 C128 120.2(14) . . ?
C129 C128 C127 115.7(15) . . ?
C130 C129 C128 126.3(15) . . ?
C138 C130 C129 127.5(13) . . ?
C138 C130 C131 117.1(12) . . ?
C129 C130 C131 115.3(12) . . ?
C132 C131 N17 119.4(10) . . ?
C132 C131 C130 121.0(11) . . ?
N17 C131 C130 119.5(11) . . ?
C131 C132 N18 118.9(11) . . ?
C131 C132 C133 119.2(10) . . ?
N18 C132 C133 121.9(11) . . ?
C137 C133 C134 125.2(13) . . ?
C137 C133 C132 118.5(12) . . ?
C134 C133 C132 116.2(12) . . ?
C135 C134 C133 122.2(16) . . ?
C134 C135 C136 118.7(17) . . ?
N18 C136 C135 122.3(16) . . ?
C136 N18 C132 118.7(13) . . ?
C136 N18 Cd3 125.0(10) . . ?
C132 N18 Cd3 116.3(9) . . ?
C133 C137 C138 122.0(14) . . ?
C130 C138 C137 121.7(12) . . ?
O13 C139 N19 120.6(13) . . ?
O13 C139 C140 132.7(14) . . ?
N19 C139 C140 106.7(14) . . ?
C143 C140 C139 126.0(16) . . ?
C143 C140 C141 129.1(15) . . ?
C139 C140 C141 104.9(14) . . ?
N20 C141 C140 110.1(15) . . ?
N20 C141 C142 117.7(16) . . ?
C140 C141 C142 131.9(16) . . ?
O14 C143 C140 120.9(14) . . ?
O14 C143 C144 117.2(13) . . ?
C140 C143 C144 121.8(15) . . ?
C149 C144 C143 114.4(14) . . ?
C149 C144 C145 109.8(12) . . ?
C143 C144 C145 108.0(13) . . ?
C144 C145 C146 111.1(14) . . ?
C147 C146 C145 112.1(16) . . ?
C146 C147 C148 112.0(14) . . ?
C149 C148 C147 112.7(14) . . ?
C144 C149 C148 110.8(14) . . ?
C151 C150 C155 119.8(16) . . ?
C151 C150 N19 119.0(17) . . ?
C155 C150 N19 121.1(15) . . ?
C150 C151 C152 118.3(18) . . ?
C153 C152 C151 123.4(17) . . ?
C154 C153 C152 116.3(17) . . ?
C153 C154 C155 123.2(19) . . ?
C154 C155 C150 118.7(16) . . ?
O15 C156 N21 122.3(15) . . ?
O15 C156 C157 132.1(14) . . ?
N21 C156 C157 105.5(14) . . ?
C158 C157 C156 104.5(14) . . ?
C158 C157 C160 130.9(17) . . ?
C156 C157 C160 124.6(15) . . ?
N22 C158 C157 113.3(17) . . ?
N22 C158 C159 115.4(14) . . ?
C157 C158 C159 131.4(16) . . ?
O16 C160 C157 120.3(16) . . ?
O16 C160 C161 118.5(13) . . ?
C157 C160 C161 121.2(13) . . ?
C160 C161 C162 107.6(14) . . ?
C160 C161 C166 113.8(12) . . ?
C162 C161 C166 108.5(14) . . ?
C161 C162 C163 109.2(16) . . ?
C164 C163 C162 111.0(16) . . ?
C165 C164 C163 113.1(19) . . ?
C164 C165 C166 113.2(17) . . ?
C165 C166 C161 110.2(13) . . ?
C172 C167 C168 121(2) . . ?
C172 C167 N21 124.5(17) . . ?
C168 C167 N21 114.0(19) . . ?
C169 C168 C167 117(3) . . ?
C168 C169 C170 122(3) . . ?
C171 C170 C169 118(3) . . ?
C170 C171 C172 116(3) . . ?
C167 C172 C171 124(2) . . ?
C173 N23 C177 119.7(11) . . ?
C173 N23 Cd4 124.4(9) . . ?
C177 N23 Cd4 115.7(8) . . ?
N23 C173 C174 123.0(14) . . ?
C175 C174 C173 117.3(15) . . ?
C174 C175 C176 122.3(14) . . ?
C184 C176 C175 122.6(13) . . ?
C184 C176 C177 120.3(13) . . ?
C175 C176 C177 117.0(12) . . ?
C178 C177 N23 117.9(10) . . ?
C178 C177 C176 121.3(11) . . ?
N23 C177 C176 120.7(11) . . ?
C177 C178 N24 120.9(10) . . ?
C177 C178 C179 115.2(10) . . ?
N24 C178 C179 123.9(11) . . ?
C183 C179 C178 123.2(13) . . ?
C183 C179 C180 124.8(14) . . ?
C178 C179 C180 112.0(12) . . ?
C181 C180 C179 127.5(15) . . ?
C180 C181 C182 115.2(14) . . ?
N24 C182 C181 120.5(13) . . ?
C182 N24 C178 120.8(11) . . ?
C182 N24 Cd4 124.6(9) . . ?
C178 N24 Cd4 114.6(8) . . ?
C179 C183 C184 120.4(13) . . ?
C176 C184 C183 119.5(13) . . ?
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
Cd1 O3 2.204(12) . ?
Cd1 O1 2.224(11) . ?
Cd1 O2 2.269(11) . ?
Cd1 O4 2.272(10) . ?
Cd1 N5 2.356(13) . ?
Cd1 N6 2.359(13) . ?
Cd2 O5 2.223(12) . ?
Cd2 O8 2.243(10) . ?
Cd2 O6 2.260(10) . ?
Cd2 O7 2.264(11) . ?
Cd2 N11 2.341(13) . ?
Cd2 N12 2.369(13) . ?
Cd3 O9 2.192(14) . ?
Cd3 O11 2.209(9) . ?
Cd3 O10 2.290(12) . ?
Cd3 O12 2.294(10) . ?
Cd3 N17 2.385(11) . ?
Cd3 N18 2.407(14) . ?
Cd4 O15 2.198(11) . ?
Cd4 O13 2.228(13) . ?
Cd4 O16 2.277(12) . ?
Cd4 O14 2.279(12) . ?
Cd4 N24 2.340(11) . ?
Cd4 N23 2.363(11) . ?
O1 C1 1.244(19) . ?
O2 C5 1.25(2) . ?
O3 C18 1.282(18) . ?
O4 C22 1.26(2) . ?
O5 C47 1.284(19) . ?
O6 C51 1.26(2) . ?
O7 C64 1.24(2) . ?
O8 C68 1.24(2) . ?
O9 C93 1.28(2) . ?
O10 C97 1.238(19) . ?
O11 C110 1.299(18) . ?
O12 C114 1.242(17) . ?
O13 C139 1.271(19) . ?
O14 C143 1.263(18) . ?
O15 C156 1.25(2) . ?
O16 C160 1.265(18) . ?
N1 N2 1.39(2) . ?
N1 C12 1.41(2) . ?
N1 C1 1.43(2) . ?
N2 C3 1.30(2) . ?
N3 C18 1.35(2) . ?
N3 N4 1.356(19) . ?
N3 C29 1.43(2) . ?
N4 C20 1.33(2) . ?
N7 C58 1.36(2) . ?
N7 C47 1.38(2) . ?
N7 N8 1.386(18) . ?
N8 C49 1.30(2) . ?
N9 C64 1.37(2) . ?
N9 N10 1.39(2) . ?
N9 C75 1.47(2) . ?
N10 C66 1.34(2) . ?
N13 C93 1.35(2) . ?
N13 C104 1.39(2) . ?
N13 N14 1.417(19) . ?
N14 C95 1.29(2) . ?
N15 C110 1.387(18) . ?
N15 C121 1.38(2) . ?
N15 N16 1.408(18) . ?
N16 C112 1.31(2) . ?
N19 C139 1.392(19) . ?
N19 N20 1.399(18) . ?
N19 C150 1.44(2) . ?
N20 C141 1.32(2) . ?
N21 N22 1.38(2) . ?
N21 C156 1.391(19) . ?
N21 C167 1.46(2) . ?
N22 C158 1.31(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.40(3) . ?
C2 C5 1.47(3) . ?
C3 C4 1.47(3) . ?
C5 C6 1.53(2) . ?
C6 C11 1.50(3) . ?
C6 C7 1.56(3) . ?
C7 C8 1.53(3) . ?
C8 C9 1.58(3) . ?
C9 C10 1.48(3) . ?
C10 C11 1.50(2) . ?
C12 C13 1.30(3) . ?
C12 C17 1.40(3) . ?
C13 C14 1.35(3) . ?
C14 C15 1.37(4) . ?
C15 C16 1.28(4) . ?
C16 C17 1.43(3) . ?
C18 C19 1.424(19) . ?
C19 C20 1.38(2) . ?
C19 C22 1.44(2) . ?
C20 C21 1.50(2) . ?
C22 C23 1.55(2) . ?
C23 C28 1.46(3) . ?
C23 C24 1.50(3) . ?
C24 C25 1.48(2) . ?
C25 C26 1.42(3) . ?
C26 C27 1.54(4) . ?
C27 C28 1.55(3) . ?
C29 C30 1.33(3) . ?
C29 C34 1.41(2) . ?
C30 C31 1.41(3) . ?
C31 C32 1.29(3) . ?
C32 C33 1.40(3) . ?
C33 C34 1.39(2) . ?
N5 C35 1.308(14) . ?
N5 C39 1.383(13) . ?
C35 C36 1.387(15) . ?
C36 C37 1.366(16) . ?
C37 C38 1.378(14) . ?
C38 C46 1.342(15) . ?
C38 C39 1.393(14) . ?
C39 C40 1.382(16) . ?
C40 C41 1.394(14) . ?
C40 N6 1.364(14) . ?
C41 C45 1.203(13) . ?
C41 C42 1.349(14) . ?
C42 C43 1.368(16) . ?
C43 C44 1.389(15) . ?
C44 N6 1.303(13) . ?
C45 C46 1.357(9) . ?
C47 C48 1.41(2) . ?
C48 C49 1.38(2) . ?
C48 C51 1.44(3) . ?
C49 C50 1.49(2) . ?
C51 C52 1.53(2) . ?
C52 C57 1.51(3) . ?
C52 C53 1.61(3) . ?
C53 C54 1.48(2) . ?
C54 C55 1.61(3) . ?
C55 C56 1.50(3) . ?
C56 C57 1.47(2) . ?
C58 C63 1.39(2) . ?
C58 C59 1.41(3) . ?
C59 C60 1.38(2) . ?
C60 C61 1.40(3) . ?
C61 C62 1.34(3) . ?
C62 C63 1.38(3) . ?
C64 C65 1.41(2) . ?
C65 C66 1.40(3) . ?
C65 C68 1.48(2) . ?
C66 C67 1.48(2) . ?
C68 C69 1.52(2) . ?
C69 C70 1.50(3) . ?
C69 C74 1.54(2) . ?
C70 C71 1.53(3) . ?
C71 C72 1.52(3) . ?
C72 C73 1.47(3) . ?
C73 C74 1.52(3) . ?
C75 C76 1.36(3) . ?
C75 C80 1.41(3) . ?
C76 C77 1.37(2) . ?
C77 C78 1.37(3) . ?
C78 C79 1.31(4) . ?
C79 C80 1.45(3) . ?
N11 C81 1.313(14) . ?
N11 C85 1.336(13) . ?
C81 C82 1.399(15) . ?
C82 C83 1.377(16) . ?
C83 C84 1.398(15) . ?
C84 C92 1.322(14) . ?
C84 C85 1.397(14) . ?
C85 C86 1.358(16) . ?
C86 C87 1.341(9) . ?
C86 N12 1.385(13) . ?
C87 C91 1.339(9) . ?
C87 C88 1.413(9) . ?
C88 C89 1.398(17) . ?
C89 C90 1.431(16) . ?
C90 N12 1.308(14) . ?
C91 C92 1.362(9) . ?
C93 C94 1.42(2) . ?
C94 C97 1.40(2) . ?
C94 C95 1.44(2) . ?
C95 C96 1.50(2) . ?
C97 C98 1.54(2) . ?
C98 C103 1.46(2) . ?
C98 C99 1.55(2) . ?
C99 C100 1.59(3) . ?
C100 C101 1.49(3) . ?
C101 C102 1.49(3) . ?
C102 C103 1.53(2) . ?
C104 C105 1.38(2) . ?
C104 C109 1.40(2) . ?
C105 C106 1.35(3) . ?
C106 C107 1.39(3) . ?
C107 C108 1.40(3) . ?
C108 C109 1.42(3) . ?
C110 C111 1.42(2) . ?
C111 C112 1.41(2) . ?
C111 C114 1.44(2) . ?
C112 C113 1.51(2) . ?
C114 C115 1.50(2) . ?
C115 C120 1.52(2) . ?
C115 C116 1.55(2) . ?
C116 C117 1.49(3) . ?
C117 C118 1.55(2) . ?
C118 C119 1.51(2) . ?
C119 C120 1.50(2) . ?
C121 C122 1.38(2) . ?
C121 C126 1.42(3) . ?
C122 C123 1.43(3) . ?
C123 C124 1.39(3) . ?
C124 C125 1.35(2) . ?
C125 C126 1.42(3) . ?
N17 C127 1.310(14) . ?
N17 C131 1.378(13) . ?
C127 C128 1.428(15) . ?
C128 C129 1.374(17) . ?
C129 C130 1.349(15) . ?
C130 C138 1.350(14) . ?
C130 C131 1.431(13) . ?
C131 C132 1.367(16) . ?
C132 N18 1.370(13) . ?
C132 C133 1.420(14) . ?
C133 C137 1.349(14) . ?
C133 C134 1.372(15) . ?
C134 C135 1.349(17) . ?
C135 C136 1.398(16) . ?
C136 N18 1.317(14) . ?
C137 C138 1.368(9) . ?
C139 C140 1.42(2) . ?
C140 C143 1.38(2) . ?
C140 C141 1.47(2) . ?
C141 C142 1.52(3) . ?
C143 C144 1.53(2) . ?
C144 C149 1.51(2) . ?
C144 C145 1.53(2) . ?
C145 C146 1.53(2) . ?
C146 C147 1.52(3) . ?
C147 C148 1.53(2) . ?
C148 C149 1.53(2) . ?
C150 C151 1.34(2) . ?
C150 C155 1.41(2) . ?
C151 C152 1.39(2) . ?
C152 C153 1.37(3) . ?
C153 C154 1.34(3) . ?
C154 C155 1.37(2) . ?
C156 C157 1.41(2) . ?
C157 C158 1.41(2) . ?
C157 C160 1.44(2) . ?
C158 C159 1.48(3) . ?
C160 C161 1.48(2) . ?
C161 C162 1.53(3) . ?
C161 C166 1.55(2) . ?
C162 C163 1.54(3) . ?
C163 C164 1.52(3) . ?
C164 C165 1.51(3) . ?
C165 C166 1.51(3) . ?
C167 C172 1.30(3) . ?
C167 C168 1.37(3) . ?
C168 C169 1.36(4) . ?
C169 C170 1.43(4) . ?
C170 C171 1.35(4) . ?
C171 C172 1.41(3) . ?
N23 C173 1.313(14) . ?
N23 C177 1.369(13) . ?
C173 C174 1.400(15) . ?
C174 C175 1.365(17) . ?
C175 C176 1.380(15) . ?
C176 C184 1.337(14) . ?
C176 C177 1.415(13) . ?
C177 C178 1.377(16) . ?
C178 N24 1.381(13) . ?
C178 C179 1.402(14) . ?
C179 C183 1.348(14) . ?
C179 C180 1.381(15) . ?
C180 C181 1.381(17) . ?
C181 C182 1.432(15) . ?
C182 N24 1.321(13) . ?
C183 C184 1.370(9) . ?
