#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:24:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206190.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_7206190
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 O24 Sm2'
_chemical_formula_weight         1327.63
_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                103.891(2)
_cell_angle_beta                 109.709(2)
_cell_angle_gamma                96.684(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5152(5)
_cell_length_b                   11.1058(5)
_cell_length_c                   12.7396(6)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.87
_cell_volume                     1327.53(11)
_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 0.873
_diffrn_measured_fraction_theta_max 0.873
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0269
_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            7593
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0318
_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)+(0.0591P)²+1.1433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                5346
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05069a.txt
_cod_data_source_block           {[Sm2(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               7206190
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
Sm1 Sm 0.102067(16) 0.547772(14) 0.681555(13) 0.02483(7) Uani 1 1 d . . .
O1 O -0.0171(3) 0.3321(2) 0.5878(2) 0.0377(6) Uani 1 1 d . . .
O2 O -0.0741(3) 0.2733(2) 0.3945(2) 0.0402(6) Uani 1 1 d . . .
O3 O -0.0478(5) 0.0511(3) 0.2900(3) 0.0710(12) Uani 1 1 d . . .
H3 H -0.0597 0.1236 0.2950 0.106 Uiso 1 1 calc R . .
O4 O 0.1565(3) 0.4926(3) 0.5128(3) 0.0374(6) Uani 1 1 d . . .
O5 O 0.1277(3) 0.4285(3) 0.3281(2) 0.0426(7) Uani 1 1 d . . .
O6 O 0.3343(3) 0.3974(4) 0.2669(3) 0.0653(11) Uani 1 1 d . . .
H6A H 0.2525 0.3939 0.2568 0.098 Uiso 1 1 calc R . .
O7 O 0.1759(3) 0.7557(3) 0.8494(2) 0.0426(7) Uani 1 1 d . . .
O8 O 0.3305(3) 0.6898(3) 0.7826(3) 0.0528(8) Uani 1 1 d . . .
O9 O 0.2362(4) 0.9873(4) 0.9971(4) 0.0739(12) Uani 1 1 d . . .
H9A H 0.1846 0.9191 0.9543 0.111 Uiso 1 1 calc R . .
O10 O 0.2728(4) 0.4217(4) 0.7408(4) 0.0686(11) Uani 1 1 d . . .
O11 O 0.0697(4) 0.4774(3) 0.8396(3) 0.0511(8) Uani 1 1 d . . .
O12 O 0.3829(11) 0.7688(10) 0.3593(8) 0.173(4) Uani 1 1 d . . .
C1 C -0.0242(5) 0.0293(4) 0.3946(3) 0.0402(9) Uani 1 1 d . . .
C2 C -0.0218(4) 0.1203(3) 0.4935(3) 0.0336(8) Uani 1 1 d . . .
C3 C 0.0025(5) 0.0883(4) 0.5971(3) 0.0417(9) Uani 1 1 d . . .
H3A H 0.0042 0.1486 0.6626 0.050 Uiso 1 1 calc R . .
C4 C -0.0397(4) 0.2519(3) 0.4923(3) 0.0327(8) Uani 1 1 d . . .
C5 C 0.4134(4) 0.4485(4) 0.3824(3) 0.0384(9) Uani 1 1 d . . .
C6 C 0.3568(4) 0.4844(4) 0.4677(3) 0.0326(7) Uani 1 1 d . . .
C7 C 0.4454(4) 0.5357(4) 0.5840(3) 0.0381(9) Uani 1 1 d . . .
H7 H 0.4084 0.5600 0.6407 0.046 Uiso 1 1 calc R . .
C8 C 0.2058(4) 0.4678(3) 0.4356(3) 0.0325(7) Uani 1 1 d . . .
C9 C 0.3640(4) 0.9888(4) 0.9952(3) 0.0392(9) Uani 1 1 d . . .
C10 C 0.4000(4) 0.8910(3) 0.9266(3) 0.0346(8) Uani 1 1 d . . .
C11 C 0.5361(4) 0.9027(4) 0.9321(3) 0.0405(9) Uani 1 1 d . . .
H11 H 0.5599 0.8372 0.8867 0.049 Uiso 1 1 calc R . .
C12 C 0.2957(4) 0.7722(4) 0.8478(3) 0.0357(8) Uani 1 1 d . . .
C13 C 0.3688(14) 0.4088(13) 0.7877(9) 0.154(5) Uani 1 1 d . . .
H13 H 0.4329 0.4837 0.8073 0.185 Uiso 1 1 calc R . .
C14 C 0.5801(13) 0.3670(13) 0.8980(12) 0.164(5) Uani 1 1 d . . .
H14A H 0.6120 0.4551 0.9079 0.246 Uiso 1 1 calc R . .
H14B H 0.6281 0.3166 0.8586 0.246 Uiso 1 1 calc R . .
H14C H 0.5977 0.3543 0.9731 0.246 Uiso 1 1 calc R . .
C15 C 0.3727(13) 0.2019(12) 0.8058(11) 0.174(6) Uani 1 1 d . . .
H15A H 0.2762 0.1865 0.7582 0.261 Uiso 1 1 calc R . .
H15B H 0.3828 0.1838 0.8778 0.261 Uiso 1 1 calc R . .
H15C H 0.4169 0.1482 0.7650 0.261 Uiso 1 1 calc R . .
C16 C -0.0194(6) 0.3852(5) 0.8271(4) 0.0549(12) Uani 1 1 d . . .
H16A H -0.1043 0.3676 0.7655 0.066 Uiso 1 1 calc R . .
C17 C -0.1114(10) 0.2063(8) 0.8749(8) 0.110(3) Uani 1 1 d . . .
H17A H -0.1919 0.2040 0.8094 0.165 Uiso 1 1 calc R . .
H17B H -0.1336 0.2174 0.9432 0.165 Uiso 1 1 calc R . .
H17C H -0.0810 0.1281 0.8591 0.165 Uiso 1 1 calc R . .
C18 C 0.1219(11) 0.3321(10) 0.9918(8) 0.144(5) Uani 1 1 d . . .
H18A H 0.1856 0.4050 0.9977 0.216 Uiso 1 1 calc R . .
H18B H 0.1620 0.2588 0.9824 0.216 Uiso 1 1 calc R . .
H18C H 0.1021 0.3464 1.0615 0.216 Uiso 1 1 calc R . .
C19 C 0.446(3) 0.8038(16) 0.4493(16) 0.36(2) Uani 1 1 d . . .
H19 H 0.4971 0.7419 0.4401 0.428 Uiso 1 1 d R . .
C20 C 0.478(4) 0.8788(18) 0.628(3) 0.38(2) Uani 1 1 d . . .
H20A H 0.3785 0.8604 0.5975 0.577 Uiso 1 1 calc R . .
H20B H 0.5124 0.9682 0.6668 0.577 Uiso 1 1 calc R . .
H20C H 0.5113 0.8321 0.6819 0.577 Uiso 1 1 calc R . .
C21 C 0.6518(19) 0.8719(16) 0.582(3) 0.42(3) Uani 1 1 d . . .
H21A H 0.6800 0.8482 0.5173 0.625 Uiso 1 1 calc R . .
H21B H 0.6876 0.8248 0.6356 0.625 Uiso 1 1 calc R . .
H21C H 0.6869 0.9612 0.6216 0.625 Uiso 1 1 calc R . .
N1 N 0.4344(6) 0.3297(6) 0.8297(5) 0.0808(16) Uani 1 1 d . . .
N2 N -0.0019(6) 0.3114(4) 0.8944(4) 0.0644(12) Uani 1 1 d . . .
N3 N 0.5184(9) 0.8471(7) 0.5450(8) 0.104(2) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O1 76.64(9) . . ?
O4 Sm1 O2 75.84(10) . 2_566 ?
O1 Sm1 O2 128.05(9) . 2_566 ?
O4 Sm1 O5 122.45(10) . 2_566 ?
O1 Sm1 O5 81.14(11) . 2_566 ?
O2 Sm1 O5 77.83(11) 2_566 2_566 ?
O4 Sm1 O10 79.71(12) . . ?
O1 Sm1 O10 74.23(13) . . ?
O2 Sm1 O10 140.28(13) 2_566 . ?
O5 Sm1 O10 141.86(13) 2_566 . ?
O4 Sm1 O11 145.58(11) . . ?
O1 Sm1 O11 76.70(10) . . ?
O2 Sm1 O11 138.44(11) 2_566 . ?
O5 Sm1 O11 73.92(11) 2_566 . ?
O10 Sm1 O11 72.38(13) . . ?
O4 Sm1 O8 88.00(10) . . ?
O1 Sm1 O8 144.37(11) . . ?
O2 Sm1 O8 76.83(12) 2_566 . ?
O5 Sm1 O8 133.25(11) 2_566 . ?
O10 Sm1 O8 71.46(14) . . ?
O11 Sm1 O8 101.45(12) . . ?
O4 Sm1 O7 131.25(9) . . ?
O1 Sm1 O7 152.09(9) . . ?
O2 Sm1 O7 69.54(9) 2_566 . ?
O5 Sm1 O7 82.61(10) 2_566 . ?
O10 Sm1 O7 106.46(13) . . ?
O11 Sm1 O7 77.07(10) . . ?
O8 Sm1 O7 51.82(10) . . ?
O4 Sm1 C12 109.54(10) . . ?
O1 Sm1 C12 161.73(11) . . ?
O2 Sm1 C12 70.07(10) 2_566 . ?
O5 Sm1 C12 107.89(12) 2_566 . ?
O10 Sm1 C12 89.71(14) . . ?
O11 Sm1 C12 90.35(11) . . ?
O8 Sm1 C12 25.81(11) . . ?
O7 Sm1 C12 26.06(11) . . ?
O4 Sm1 O4 74.85(9) . 2_566 ?
O1 Sm1 O4 64.88(9) . 2_566 ?
O2 Sm1 O4 65.81(9) 2_566 2_566 ?
O5 Sm1 O4 47.69(8) 2_566 2_566 ?
O10 Sm1 O4 135.58(12) . 2_566 ?
O11 Sm1 O4 112.19(10) . 2_566 ?
O8 Sm1 O4 141.57(11) . 2_566 ?
O7 Sm1 O4 117.73(9) . 2_566 ?
C12 Sm1 O4 132.94(10) . 2_566 ?
O4 Sm1 C8 99.00(10) . 2_566 ?
O1 Sm1 C8 69.89(10) . 2_566 ?
O2 Sm1 C8 72.05(10) 2_566 2_566 ?
O5 Sm1 C8 23.67(10) 2_566 2_566 ?
O10 Sm1 C8 143.30(13) . 2_566 ?
O11 Sm1 C8 91.85(11) . 2_566 ?
O8 Sm1 C8 145.18(11) . 2_566 ?
O7 Sm1 C8 101.67(10) . 2_566 ?
C12 Sm1 C8 124.14(11) . 2_566 ?
O4 Sm1 C8 24.15(9) 2_566 2_566 ?
C4 O1 Sm1 135.5(2) . . ?
C4 O2 Sm1 138.4(2) . 2_566 ?
C1 O3 H3 109.5 . . ?
C8 O4 Sm1 170.4(3) . . ?
C8 O4 Sm1 84.4(2) . 2_566 ?
Sm1 O4 Sm1 105.15(9) . 2_566 ?
C8 O5 Sm1 106.2(2) . 2_566 ?
C5 O6 H6A 109.5 . . ?
C12 O7 Sm1 90.3(2) . . ?
C12 O8 Sm1 96.3(2) . . ?
C9 O9 H9A 109.5 . . ?
C13 O10 Sm1 154.4(9) . . ?
C16 O11 Sm1 125.4(3) . . ?
O3 C1 C3 117.9(4) . 2_556 ?
O3 C1 C2 123.3(3) . . ?
C3 C1 C2 118.9(3) 2_556 . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C4 119.1(3) . . ?
C1 C2 C4 122.0(3) . . ?
C1 C3 C2 122.2(4) 2_556 . ?
C1 C3 H3A 118.9 2_556 . ?
C2 C3 H3A 118.9 . . ?
O1 C4 O2 125.4(3) . . ?
O1 C4 C2 117.8(3) . . ?
O2 C4 C2 116.9(3) . . ?
O6 C5 C7 117.8(3) . 2_666 ?
O6 C5 C6 122.8(4) . . ?
C7 C5 C6 119.4(3) 2_666 . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 C8 119.9(3) . . ?
C5 C6 C8 121.2(3) . . ?
C5 C7 C6 121.6(3) 2_666 . ?
C5 C7 H7 119.2 2_666 . ?
C6 C7 H7 119.2 . . ?
O4 C8 O5 121.0(4) . . ?
O4 C8 C6 120.5(3) . . ?
O5 C8 C6 118.5(3) . . ?
O4 C8 Sm1 71.4(2) . 2_566 ?
O5 C8 Sm1 50.09(19) . 2_566 ?
C6 C8 Sm1 166.1(3) . 2_566 ?
O9 C9 C11 115.6(4) . 2_677 ?
O9 C9 C10 124.8(4) . . ?
C11 C9 C10 119.5(4) 2_677 . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 C12 121.2(4) . . ?
C11 C10 C12 118.9(4) . . ?
C9 C11 C10 120.6(4) 2_677 . ?
C9 C11 H11 119.7 2_677 . ?
C10 C11 H11 119.7 . . ?
O8 C12 O7 121.3(3) . . ?
O8 C12 C10 119.1(4) . . ?
O7 C12 C10 119.6(4) . . ?
O8 C12 Sm1 57.92(19) . . ?
O7 C12 Sm1 63.63(19) . . ?
C10 C12 Sm1 175.4(3) . . ?
O10 C13 N1 144.5(16) . . ?
O10 C13 H13 107.8 . . ?
N1 C13 H13 107.8 . . ?
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 124.6(5) . . ?
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 176(3) . . ?
O12 C19 H19 90.1 . . ?
N3 C19 H19 90.3 . . ?
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 123.3(10) . . ?
C13 N1 C14 120.4(11) . . ?
C15 N1 C14 116.2(9) . . ?
C16 N2 C18 122.1(6) . . ?
C16 N2 C17 121.4(6) . . ?
C18 N2 C17 116.5(6) . . ?
C19 N3 C20 124(3) . . ?
C19 N3 C21 125(3) . . ?
C20 N3 C21 111(2) . . ?
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
Sm1 O4 2.367(3) . ?
Sm1 O1 2.378(2) . ?
Sm1 O2 2.418(3) 2_566 ?
Sm1 O5 2.426(3) 2_566 ?
Sm1 O10 2.436(4) . ?
Sm1 O11 2.437(3) . ?
Sm1 O8 2.444(3) . ?
Sm1 O7 2.569(3) . ?
Sm1 C12 2.867(3) . ?
Sm1 O4 2.893(3) 2_566 ?
Sm1 C8 3.037(4) 2_566 ?
O1 C4 1.250(4) . ?
O2 C4 1.264(4) . ?
O2 Sm1 2.418(3) 2_566 ?
O3 C1 1.356(5) . ?
O3 H3 0.8200 . ?
O4 C8 1.249(5) . ?
O4 Sm1 2.893(3) 2_566 ?
O5 C8 1.270(5) . ?
O5 Sm1 2.426(3) 2_566 ?
O6 C5 1.358(5) . ?
O6 H6A 0.8200 . ?
O7 C12 1.260(5) . ?
O8 C12 1.256(5) . ?
O9 C9 1.350(6) . ?
O9 H9A 0.8200 . ?
O10 C13 1.032(10) . ?
O11 C16 1.244(6) . ?
O12 C19 1.057(16) . ?
C1 C3 1.374(5) 2_556 ?
C1 C2 1.404(5) . ?
C2 C3 1.397(5) . ?
C2 C4 1.499(5) . ?
C3 C1 1.374(5) 2_556 ?
C3 H3A 0.9300 . ?
C5 C7 1.376(6) 2_666 ?
C5 C6 1.406(5) . ?
C6 C7 1.388(5) . ?
C6 C8 1.477(5) . ?
C7 C5 1.376(6) 2_666 ?
C7 H7 0.9300 . ?
C8 Sm1 3.037(4) 2_566 ?
C9 C11 1.388(5) 2_677 ?
C9 C10 1.396(6) . ?
C10 C11 1.398(6) . ?
C10 C12 1.495(5) . ?
C11 C9 1.388(5) 2_677 ?
C11 H11 0.9300 . ?
C13 N1 1.285(9) . ?
C13 H13 0.9300 . ?
C14 N1 1.434(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.404(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N2 1.306(6) . ?
C16 H16A 0.9300 . ?
C17 N2 1.451(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.411(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.143(17) . ?
C19 H19 0.9321 . ?
C20 N3 1.26(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.291(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
