#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:24:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206189.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_7206189
loop_
_publ_author_name
'Wang, Yu-Ling'
'Jiang, Yun-Liang'
'Liu, Qing-Yan'
'Tan, Yan-Xi'
'Wei, Jia-Jia'
'Zhang, Jian'
_publ_section_title
;
 A series of three-dimensional lanthanide(iii) coordination polymers of
 2,5-dihydroxy-1,4-benzenedicarboxylic acid based on dinuclear
 lanthanide units
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4981
_journal_paper_doi               10.1039/c1ce05069a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C42 H54 N6 Nd2 O24'
_chemical_formula_weight         1315.39
_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                102.980(3)
_cell_angle_beta                 109.329(3)
_cell_angle_gamma                97.766(3)
_cell_formula_units_Z            1
_cell_length_a                   10.523(3)
_cell_length_b                   11.184(3)
_cell_length_c                   12.700(3)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.21
_cell_volume                     1338.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12606
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+1.4378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                5919
_reflns_number_total             6489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05069a.txt
_cod_data_source_block           {[Nd2(DHBDC)3(DMF)4](DMF)2}n
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206189
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
Nd1 Nd 0.102327(14) 0.546329(12) 0.681318(12) 0.02544(6) Uani 1 1 d . . .
O1 O -0.0170(3) 0.3278(2) 0.5882(2) 0.0398(5) Uani 1 1 d . . .
O2 O -0.0770(3) 0.2713(2) 0.3949(2) 0.0421(5) Uani 1 1 d . . .
O3 O -0.0528(5) 0.0520(3) 0.2891(2) 0.0752(11) Uani 1 1 d . . .
H3 H -0.0645 0.1237 0.2938 0.113 Uiso 1 1 calc R . .
O4 O 0.1532(2) 0.4932(2) 0.5074(2) 0.0379(5) Uani 1 1 d . . .
O5 O 0.1297(2) 0.4300(3) 0.3243(2) 0.0453(6) Uani 1 1 d . . .
O6 O 0.3382(3) 0.3984(4) 0.2670(2) 0.0673(10) Uani 1 1 d . . .
H6A H 0.2563 0.3945 0.2560 0.101 Uiso 1 1 calc R . .
O7 O 0.1785(3) 0.7520(2) 0.8492(2) 0.0463(6) Uani 1 1 d . . .
O8 O 0.3355(3) 0.6918(2) 0.7837(2) 0.0528(7) Uani 1 1 d . . .
O9 O 0.2342(5) 0.9846(5) 0.9916(5) 0.0475(12) Uani 0.50 1 d P . .
H9A H 0.1819 0.9169 0.9495 0.071 Uiso 0.50 1 calc PR . .
O9A O 0.5984(6) 0.8181(6) 0.8880(6) 0.073(2) Uani 0.50 1 d P . .
H9A1 H 0.5400 0.7696 0.8275 0.110 Uiso 0.50 1 calc PR . .
O10 O 0.2768(3) 0.4228(3) 0.7411(3) 0.0691(9) Uani 1 1 d . . .
O11 O 0.0679(3) 0.4714(3) 0.8404(2) 0.0546(7) Uani 1 1 d . . .
O12 O 0.3830(9) 0.7695(9) 0.3582(7) 0.188(4) Uani 1 1 d . . .
C1 C -0.0273(4) 0.0300(3) 0.3945(3) 0.0435(8) Uani 1 1 d . . .
C2 C -0.0220(3) 0.1189(3) 0.4940(3) 0.0352(6) Uani 1 1 d . . .
C3 C 0.0040(4) 0.0870(3) 0.5969(3) 0.0441(8) Uani 1 1 d . . .
H3A H 0.0059 0.1459 0.6623 0.053 Uiso 1 1 calc R . .
C4 C -0.0401(3) 0.2498(3) 0.4932(3) 0.0330(6) Uani 1 1 d . . .
C5 C 0.4155(3) 0.4491(4) 0.3826(3) 0.0403(7) Uani 1 1 d . . .
C6 C 0.3572(3) 0.4844(3) 0.4659(3) 0.0335(6) Uani 1 1 d . . .
C7 C 0.4428(3) 0.5359(4) 0.5819(3) 0.0399(7) Uani 1 1 d . . .
H7 H 0.4042 0.5608 0.6371 0.048 Uiso 1 1 calc R . .
C8 C 0.2057(3) 0.4686(3) 0.4320(3) 0.0341(6) Uani 1 1 d . . .
C9 C 0.3620(3) 0.9854(3) 0.9909(3) 0.0400(7) Uani 1 1 d . . .
C10 C 0.4026(3) 0.8901(3) 0.9264(3) 0.0353(6) Uani 1 1 d . . .
C11 C 0.5399(4) 0.9045(3) 0.9356(3) 0.0414(7) Uani 1 1 d . . .
C12 C 0.2991(3) 0.7709(3) 0.8481(3) 0.0362(7) Uani 1 1 d . . .
C13 C 0.3747(11) 0.4124(11) 0.7895(8) 0.155(5) Uani 1 1 d . . .
H13 H 0.4396 0.4871 0.8097 0.186 Uiso 1 1 calc R . .
C14 C 0.5822(10) 0.3689(11) 0.9032(10) 0.158(4) Uani 1 1 d . . .
H14A H 0.6152 0.4567 0.9136 0.237 Uiso 1 1 calc R . .
H14B H 0.6322 0.3202 0.8661 0.237 Uiso 1 1 calc R . .
H14C H 0.5960 0.3551 0.9777 0.237 Uiso 1 1 calc R . .
C15 C 0.3711(13) 0.2070(11) 0.8085(11) 0.211(8) Uani 1 1 d . . .
H15A H 0.2751 0.1931 0.7610 0.316 Uiso 1 1 calc R . .
H15B H 0.3794 0.1892 0.8808 0.316 Uiso 1 1 calc R . .
H15C H 0.4139 0.1524 0.7684 0.316 Uiso 1 1 calc R . .
C16 C -0.0211(5) 0.3793(5) 0.8277(4) 0.0581(10) Uani 1 1 d . . .
H16A H -0.1046 0.3603 0.7647 0.070 Uiso 1 1 calc R . .
C17 C -0.1155(9) 0.1996(7) 0.8756(7) 0.117(3) Uani 1 1 d . . .
H17A H -0.1957 0.1971 0.8103 0.176 Uiso 1 1 calc R . .
H17B H -0.1386 0.2077 0.9436 0.176 Uiso 1 1 calc R . .
H17C H -0.0842 0.1232 0.8595 0.176 Uiso 1 1 calc R . .
C18 C 0.1140(10) 0.3282(10) 0.9950(7) 0.159(5) Uani 1 1 d . . .
H18A H 0.1786 0.4016 1.0019 0.239 Uiso 1 1 calc R . .
H18B H 0.1548 0.2565 0.9877 0.239 Uiso 1 1 calc R . .
H18C H 0.0909 0.3412 1.0632 0.239 Uiso 1 1 calc R . .
C19 C 0.453(3) 0.7996(14) 0.4454(14) 0.38(2) Uani 1 1 d . . .
H19 H 0.5043 0.7378 0.4362 0.455 Uiso 1 1 d R . .
C20 C 0.471(3) 0.8758(16) 0.622(2) 0.38(2) Uani 1 1 d . . .
H20A H 0.3717 0.8551 0.5879 0.577 Uiso 1 1 calc R . .
H20B H 0.5034 0.9645 0.6609 0.577 Uiso 1 1 calc R . .
H20C H 0.5013 0.8296 0.6774 0.577 Uiso 1 1 calc R . .
C21 C 0.6548(17) 0.8677(15) 0.582(3) 0.41(2) Uani 1 1 d . . .
H21A H 0.6847 0.8448 0.5182 0.612 Uiso 1 1 calc R . .
H21B H 0.6853 0.8183 0.6344 0.612 Uiso 1 1 calc R . .
H21C H 0.6935 0.9555 0.6229 0.612 Uiso 1 1 calc R . .
N1 N 0.4357(5) 0.3304(6) 0.8307(5) 0.0894(16) Uani 1 1 d . . .
N2 N -0.0061(5) 0.3068(4) 0.8961(4) 0.0687(11) Uani 1 1 d . . .
N3 N 0.5194(8) 0.8467(6) 0.5424(6) 0.1057(19) Uani 1 1 d . . .
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'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O1 76.18(8) . . ?
O4 Nd1 O2 75.56(8) . 2_566 ?
O1 Nd1 O2 129.11(8) . 2_566 ?
O4 Nd1 O11 145.57(9) . . ?
O1 Nd1 O11 76.06(9) . . ?
O2 Nd1 O11 138.63(9) 2_566 . ?
O4 Nd1 O10 80.35(10) . . ?
O1 Nd1 O10 74.15(11) . . ?
O2 Nd1 O10 139.25(11) 2_566 . ?
O11 Nd1 O10 72.79(11) . . ?
O4 Nd1 O5 122.21(8) . 2_566 ?
O1 Nd1 O5 82.42(9) . 2_566 ?
O2 Nd1 O5 78.16(9) 2_566 2_566 ?
O11 Nd1 O5 73.36(10) . 2_566 ?
O10 Nd1 O5 142.46(11) . 2_566 ?
O4 Nd1 O8 89.07(9) . . ?
O1 Nd1 O8 143.81(9) . . ?
O2 Nd1 O8 76.34(9) 2_566 . ?
O11 Nd1 O8 101.69(10) . . ?
O10 Nd1 O8 70.85(11) . . ?
O5 Nd1 O8 132.31(9) 2_566 . ?
O4 Nd1 O7 131.51(8) . . ?
O1 Nd1 O7 152.28(9) . . ?
O2 Nd1 O7 69.22(9) 2_566 . ?
O11 Nd1 O7 77.56(9) . . ?
O10 Nd1 O7 105.85(11) . . ?
O5 Nd1 O7 82.04(8) 2_566 . ?
O8 Nd1 O7 51.35(8) . . ?
O4 Nd1 O4 74.30(8) . 2_566 ?
O1 Nd1 O4 65.55(8) . 2_566 ?
O2 Nd1 O4 66.49(7) 2_566 2_566 ?
O11 Nd1 O4 111.42(9) . 2_566 ?
O10 Nd1 O4 136.23(10) . 2_566 ?
O5 Nd1 O4 48.02(7) 2_566 2_566 ?
O8 Nd1 O4 141.91(9) . 2_566 ?
O7 Nd1 O4 117.72(8) . 2_566 ?
O4 Nd1 C12 110.24(9) . . ?
O1 Nd1 C12 160.95(9) . . ?
O2 Nd1 C12 69.71(9) 2_566 . ?
O11 Nd1 C12 90.71(10) . . ?
O10 Nd1 C12 89.00(11) . . ?
O5 Nd1 C12 107.18(9) 2_566 . ?
O8 Nd1 C12 25.54(9) . . ?
O7 Nd1 C12 25.86(9) . . ?
O4 Nd1 C12 133.06(8) 2_566 . ?
O4 Nd1 C8 98.58(8) . 2_566 ?
O1 Nd1 C8 71.11(9) . 2_566 ?
O2 Nd1 C8 72.39(9) 2_566 2_566 ?
O11 Nd1 C8 91.29(10) . 2_566 ?
O10 Nd1 C8 144.38(11) . 2_566 ?
O5 Nd1 C8 23.86(8) 2_566 2_566 ?
O8 Nd1 C8 144.66(9) . 2_566 ?
O7 Nd1 C8 101.26(9) . 2_566 ?
O4 Nd1 C8 24.27(8) 2_566 2_566 ?
C12 Nd1 C8 123.65(9) . 2_566 ?
C4 O1 Nd1 135.5(2) . . ?
C4 O2 Nd1 137.87(19) . 2_566 ?
C1 O3 H3 109.5 . . ?
C8 O4 Nd1 167.6(2) . . ?
C8 O4 Nd1 86.68(18) . 2_566 ?
Nd1 O4 Nd1 105.70(8) . 2_566 ?
C8 O5 Nd1 104.3(2) . 2_566 ?
C5 O6 H6A 109.5 . . ?
C12 O7 Nd1 91.25(19) . . ?
C12 O8 Nd1 95.4(2) . . ?
C9 O9 H9A 109.5 . . ?
C11 O9A H9A1 109.5 . . ?
C13 O10 Nd1 153.7(7) . . ?
C16 O11 Nd1 125.3(3) . . ?
O3 C1 C3 117.5(3) . 2_556 ?
O3 C1 C2 123.9(3) . . ?
C3 C1 C2 118.6(3) 2_556 . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C4 118.7(3) . . ?
C1 C2 C4 121.9(3) . . ?
C2 C3 C1 122.0(3) . 2_556 ?
C2 C3 H3A 119.0 . . ?
C1 C3 H3A 119.0 2_556 . ?
O1 C4 O2 125.5(3) . . ?
O1 C4 C2 117.9(3) . . ?
O2 C4 C2 116.6(3) . . ?
O6 C5 C7 117.9(3) . 2_666 ?
O6 C5 C6 122.7(3) . . ?
C7 C5 C6 119.4(3) 2_666 . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C8 119.4(3) . . ?
C5 C6 C8 121.2(3) . . ?
C5 C7 C6 121.3(3) 2_666 . ?
C5 C7 H7 119.4 2_666 . ?
C6 C7 H7 119.4 . . ?
O4 C8 O5 120.5(3) . . ?
O4 C8 C6 121.1(3) . . ?
O5 C8 C6 118.5(3) . . ?
O4 C8 Nd1 69.05(16) . 2_566 ?
O5 C8 Nd1 51.87(15) . 2_566 ?
C6 C8 Nd1 168.0(2) . 2_566 ?
O9 C9 C10 126.9(3) . . ?
O9 C9 C11 113.6(4) . 2_677 ?
C10 C9 C11 119.5(3) . 2_677 ?
C11 C10 C9 120.2(3) . . ?
C11 C10 C12 119.6(3) . . ?
C9 C10 C12 120.2(3) . . ?
O9A C11 C10 127.7(4) . . ?
O9A C11 C9 111.8(4) . 2_677 ?
C10 C11 C9 120.3(3) . 2_677 ?
O8 C12 O7 121.7(3) . . ?
O8 C12 C10 118.7(3) . . ?
O7 C12 C10 119.6(3) . . ?
O8 C12 Nd1 59.03(16) . . ?
O7 C12 Nd1 62.89(16) . . ?
C10 C12 Nd1 175.4(2) . . ?
O10 C13 N1 141.2(13) . . ?
O10 C13 H13 109.4 . . ?
N1 C13 H13 109.4 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 N2 124.7(4) . . ?
O11 C16 H16A 117.7 . . ?
N2 C16 H16A 117.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C19 N3 170(3) . . ?
O12 C19 H19 95.3 . . ?
N3 C19 H19 94.8 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 N1 C15 124.1(9) . . ?
C13 N1 C14 118.8(9) . . ?
C15 N1 C14 117.1(7) . . ?
C16 N2 C18 122.6(5) . . ?
C16 N2 C17 121.7(5) . . ?
C18 N2 C17 115.8(6) . . ?
C19 N3 C20 124(2) . . ?
C19 N3 C21 122(2) . . ?
C20 N3 C21 113.5(18) . . ?
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
Nd1 O4 2.408(2) . ?
Nd1 O1 2.416(2) . ?
Nd1 O2 2.455(2) 2_566 ?
Nd1 O11 2.465(3) . ?
Nd1 O10 2.468(3) . ?
Nd1 O5 2.470(2) 2_566 ?
Nd1 O8 2.494(2) . ?
Nd1 O7 2.578(2) . ?
Nd1 O4 2.847(2) 2_566 ?
O1 C4 1.245(4) . ?
O2 C4 1.269(4) . ?
O2 Nd1 2.455(2) 2_566 ?
O3 C1 1.361(4) . ?
O3 H3 0.8200 . ?
O4 C8 1.253(4) . ?
O4 Nd1 2.847(2) 2_566 ?
O5 C8 1.270(4) . ?
O5 Nd1 2.470(2) 2_566 ?
O6 C5 1.360(4) . ?
O6 H6A 0.8200 . ?
O7 C12 1.263(4) . ?
O8 C12 1.254(4) . ?
O9 C9 1.348(6) . ?
O9 H9A 0.8200 . ?
O9A C11 1.350(7) . ?
O9A H9A1 0.8200 . ?
O10 C13 1.048(8) . ?
O11 C16 1.237(5) . ?
O12 C19 1.053(13) . ?
C1 C3 1.384(4) 2_556 ?
C1 C2 1.401(5) . ?
C2 C3 1.381(5) . ?
C2 C4 1.503(4) . ?
C3 C1 1.384(4) 2_556 ?
C3 H3A 0.9300 . ?
C5 C7 1.381(4) 2_666 ?
C5 C6 1.400(5) . ?
C6 C7 1.384(4) . ?
C6 C8 1.481(4) . ?
C7 C5 1.381(4) 2_666 ?
C7 H7 0.9300 . ?
C8 Nd1 3.043(3) 2_566 ?
C9 C10 1.397(5) . ?
C9 C11 1.398(4) 2_677 ?
C10 C11 1.394(5) . ?
C10 C12 1.499(4) . ?
C11 C9 1.398(4) 2_677 ?
C13 N1 1.296(7) . ?
C13 H13 0.9300 . ?
C14 N1 1.454(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.376(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N2 1.303(6) . ?
C16 H16A 0.9300 . ?
C17 N2 1.456(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.402(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.150(15) . ?
C19 H19 0.9443 . ?
C20 N3 1.276(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.312(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
