#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026919.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_7026919
loop_
_publ_author_name
'Boeckmann, Jan'
'Näther, Christian'
_publ_section_title
;
 Solid-state transformation of [Co(NCS)2(pyridine)4] into
 [Co(NCS)2(pyridine)2]n: from Curie-Weiss paramagnetism to single chain
 magnetic behaviour.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11019
_journal_page_last               11026
_journal_paper_doi               10.1039/c0dt00904k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C12 H10 Co N4 S2'
_chemical_formula_sum            'C12 H10 Co N4 S2'
_chemical_formula_weight         333.29
_chemical_name_common
catena-poly(bis(pyridine-kN)-bis(thiocyanato-kN,kS)-cobalt(ii)
_chemical_name_systematic
;
catena-poly[bis(pyridine-kN)-bis(thiocyanato-kN,kS)-cobalt(II)
;
_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                92.700(17)
_cell_angle_beta                 96.254(17)
_cell_angle_gamma                114.754(15)
_cell_formula_units_Z            3
_cell_length_a                   8.5816(13)
_cell_length_b                   8.6752(12)
_cell_length_c                   15.520(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.60
_cell_volume                     1037.5(3)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi 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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7773
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.114
_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     310
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0552
_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)+(0.0855P)²+0.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                2173
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00904k.txt
_cod_data_source_block           ta131
_cod_database_code               7026919
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
Co1 Co 0.5000 0.5000 0.5000 0.0148(3) Uani 1 2 d S . .
Co2 Co 0.82904(7) 0.82618(7) 0.83549(3) 0.0149(2) Uani 1 1 d . . .
S1 S 0.55231(15) 0.81458(13) 0.54505(7) 0.0217(3) Uani 1 1 d . B .
C1 C 0.6416(5) 0.8350(5) 0.6469(3) 0.0176(9) Uani 1 1 d . . .
N1 N 0.7009(5) 0.8465(5) 0.7192(3) 0.0241(9) Uani 1 1 d . B .
S2 S 0.78547(14) 0.51686(13) 0.78884(7) 0.0213(3) Uani 1 1 d . B .
C2 C 0.6759(5) 0.4886(5) 0.6908(3) 0.0159(9) Uani 1 1 d . . .
N2 N 0.5986(5) 0.4697(5) 0.6220(2) 0.0216(8) Uani 1 1 d . B .
S3 S 0.86689(14) 1.13481(13) 0.87731(7) 0.0209(3) Uani 1 1 d . . .
C3 C 0.9701(5) 1.1681(5) 0.9773(3) 0.0171(9) Uani 1 1 d . . .
N3 N 1.0422(5) 1.1905(4) 1.0477(3) 0.0226(8) Uani 1 1 d . . .
N11 N 0.5910(5) 0.7230(5) 0.8928(2) 0.0236(9) Uani 1 1 d D . .
C11 C 0.5847(7) 0.7819(7) 0.9748(3) 0.0285(13) Uani 0.85 1 d PD A 1
H11 H 0.6865 0.8720 1.0053 0.034 Uiso 0.85 1 calc PR A 1
C12 C 0.4398(8) 0.7187(8) 1.0156(4) 0.0374(15) Uani 0.85 1 d PD A 1
H12 H 0.4417 0.7636 1.0730 0.045 Uiso 0.85 1 calc PR A 1
C13 C 0.2904(8) 0.5877(8) 0.9712(5) 0.0386(16) Uani 0.85 1 d PD A 1
H13 H 0.1865 0.5435 0.9967 0.046 Uiso 0.85 1 calc PR A 1
C14 C 0.2958(7) 0.5220(7) 0.8881(4) 0.0357(15) Uani 0.85 1 d PD A 1
H14 H 0.1966 0.4297 0.8570 0.043 Uiso 0.85 1 calc PR A 1
C15 C 0.4464(7) 0.5929(6) 0.8523(4) 0.0246(12) Uani 0.85 1 d PD A 1
H15 H 0.4484 0.5475 0.7957 0.030 Uiso 0.85 1 calc PR A 1
C11' C 0.523(4) 0.597(4) 0.943(2) 0.062(5) Uiso 0.15 1 d PD A 2
H11' H 0.5884 0.5381 0.9639 0.074 Uiso 0.15 1 calc PR A 2
C12' C 0.359(5) 0.553(6) 0.964(3) 0.062(5) Uiso 0.15 1 d PD A 2
H12' H 0.3196 0.4772 1.0072 0.074 Uiso 0.15 1 calc PR A 2
C13' C 0.250(4) 0.617(5) 0.922(3) 0.062(5) Uiso 0.15 1 d PD A 2
H13' H 0.1297 0.5706 0.9264 0.074 Uiso 0.15 1 calc PR A 2
C14' C 0.328(4) 0.752(5) 0.874(3) 0.062(5) Uiso 0.15 1 d PD A 2
H14' H 0.2711 0.8215 0.8573 0.074 Uiso 0.15 1 calc PR A 2
C15' C 0.489(4) 0.787(5) 0.850(2) 0.062(5) Uiso 0.15 1 d PD A 2
H15' H 0.5282 0.8560 0.8040 0.074 Uiso 0.15 1 calc PR A 2
N21 N 1.0724(5) 0.9272(5) 0.7828(2) 0.0237(9) Uani 1 1 d D . .
C21 C 1.1047(7) 1.0425(7) 0.7259(4) 0.0314(13) Uani 0.85 1 d PD A 1
H21 H 1.0183 1.0803 0.7077 0.038 Uiso 0.85 1 calc PR A 1
C22 C 1.2596(8) 1.1096(7) 0.6919(4) 0.0378(15) Uani 0.85 1 d PD A 1
H22 H 1.2785 1.1905 0.6505 0.045 Uiso 0.85 1 calc PR A 1
C23 C 1.3894(8) 1.0552(8) 0.7202(5) 0.037(3) Uani 0.85 1 d PD A 1
H23 H 1.4980 1.0999 0.6991 0.044 Uiso 0.85 1 calc PR A 1
C24 C 1.3535(7) 0.9378(8) 0.7781(4) 0.0373(15) Uani 0.85 1 d PD A 1
H24 H 1.4371 0.8975 0.7978 0.045 Uiso 0.85 1 calc PR A 1
C25 C 1.1954(7) 0.8761(8) 0.8087(4) 0.0318(13) Uani 0.85 1 d PD A 1
H25 H 1.1732 0.7942 0.8497 0.038 Uiso 0.85 1 calc PR A 1
C21' C 1.098(4) 0.867(4) 0.7061(16) 0.050(5) Uiso 0.15 1 d PD A 2
H21' H 1.0136 0.7557 0.6833 0.060 Uiso 0.15 1 calc PR A 2
C22' C 1.228(4) 0.943(4) 0.657(2) 0.050(5) Uiso 0.15 1 d PD A 2
H22' H 1.2197 0.9060 0.5970 0.060 Uiso 0.15 1 calc PR A 2
C23' C 1.377(5) 1.083(7) 0.703(3) 0.050(5) Uiso 0.15 1 d PD A 2
H23' H 1.4817 1.1354 0.6789 0.060 Uiso 0.15 1 calc PR A 2
C24' C 1.359(4) 1.137(4) 0.783(2) 0.050(5) Uiso 0.15 1 d PD A 2
H24' H 1.4487 1.2400 0.8114 0.060 Uiso 0.15 1 calc PR A 2
C25' C 1.221(3) 1.052(4) 0.8260(18) 0.050(5) Uiso 0.15 1 d PD A 2
H25' H 1.2288 1.0820 0.8866 0.060 Uiso 0.15 1 calc PR A 2
N31 N 0.7599(5) 0.5884(5) 0.4646(3) 0.0147(11) Uani 0.85 1 d PD B 1
C31 C 0.9001(7) 0.7029(7) 0.5162(4) 0.0288(13) Uani 0.85 1 d PD B 1
H31 H 0.8847 0.7434 0.5711 0.035 Uiso 0.85 1 calc PR B 1
C32 C 1.0641(8) 0.7651(8) 0.4947(4) 0.0383(15) Uani 0.85 1 d PD B 1
H32 H 1.1592 0.8476 0.5334 0.046 Uiso 0.85 1 calc PR B 1
C33 C 1.0888(7) 0.7046(7) 0.4145(4) 0.0298(13) Uani 0.85 1 d PD B 1
H33 H 1.2001 0.7481 0.3962 0.036 Uiso 0.85 1 calc PR B 1
C34 C 0.9486(8) 0.5816(8) 0.3635(4) 0.0374(15) Uani 0.85 1 d PD B 1
H34 H 0.9622 0.5341 0.3100 0.045 Uiso 0.85 1 calc PR B 1
C35 C 0.7879(8) 0.5260(7) 0.3891(4) 0.0275(13) Uani 0.85 1 d PD B 1
H35 H 0.6919 0.4401 0.3524 0.033 Uiso 0.85 1 calc PR B 1
N31A N 0.725(4) 0.602(5) 0.439(2) 0.054(5) Uiso 0.15 1 d PD B 2
C31A C 0.866(4) 0.737(5) 0.477(2) 0.054(5) Uiso 0.15 1 d PD B 2
H31A H 0.8585 0.7901 0.5307 0.065 Uiso 0.15 1 calc PR B 2
C32A C 1.020(4) 0.805(5) 0.445(2) 0.054(5) Uiso 0.15 1 d PD B 2
H32A H 1.1197 0.8920 0.4789 0.065 Uiso 0.15 1 calc PR B 2
C33A C 1.028(4) 0.743(5) 0.362(2) 0.054(5) Uiso 0.15 1 d PD B 2
H33A H 1.1339 0.7763 0.3393 0.065 Uiso 0.15 1 calc PR B 2
C34A C 0.874(4) 0.632(5) 0.316(2) 0.054(5) Uiso 0.15 1 d PD B 2
H34A H 0.8666 0.6084 0.2549 0.065 Uiso 0.15 1 calc PR B 2
C35A C 0.731(4) 0.552(5) 0.356(2) 0.054(5) Uiso 0.15 1 d PD B 2
H35A H 0.6326 0.4603 0.3240 0.065 Uiso 0.15 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 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N2 Co1 N2 180.000(1) 2_666 .
N2 Co1 N31A 78.3(11) 2_666 .
N2 Co1 N31A 101.7(11) . .
N2 Co1 N31A 101.7(11) 2_666 2_666
N2 Co1 N31A 78.3(11) . 2_666
N31A Co1 N31A 180.0(12) . 2_666
N2 Co1 N31 88.30(16) 2_666 2_666
N2 Co1 N31 91.70(16) . 2_666
N31A Co1 N31 166.4(12) . 2_666
N31A Co1 N31 13.6(12) 2_666 2_666
N2 Co1 N31 91.70(16) 2_666 .
N2 Co1 N31 88.30(16) . .
N31A Co1 N31 13.6(12) . .
N31A Co1 N31 166.4(12) 2_666 .
N31 Co1 N31 180.000(1) 2_666 .
N2 Co1 S1 86.58(10) 2_666 .
N2 Co1 S1 93.42(10) . .
N31A Co1 S1 87.6(12) . .
N31A Co1 S1 92.4(12) 2_666 .
N31 Co1 S1 89.19(12) 2_666 .
N31 Co1 S1 90.81(12) . .
N2 Co1 S1 93.42(10) 2_666 2_666
N2 Co1 S1 86.58(10) . 2_666
N31A Co1 S1 92.4(12) . 2_666
N31A Co1 S1 87.6(12) 2_666 2_666
N31 Co1 S1 90.81(12) 2_666 2_666
N31 Co1 S1 89.19(12) . 2_666
S1 Co1 S1 180.000(1) . 2_666
N3 Co2 N1 179.17(13) 2_777 .
N3 Co2 N11 88.02(15) 2_777 .
N1 Co2 N11 92.01(16) . .
N3 Co2 N21 89.67(16) 2_777 .
N1 Co2 N21 90.30(16) . .
N11 Co2 N21 177.67(14) . .
N3 Co2 S3 94.68(11) 2_777 .
N1 Co2 S3 84.49(11) . .
N11 Co2 S3 90.43(11) . .
N21 Co2 S3 90.10(10) . .
N3 Co2 S2 87.15(11) 2_777 .
N1 Co2 S2 93.68(11) . .
N11 Co2 S2 89.57(11) . .
N21 Co2 S2 89.98(10) . .
S3 Co2 S2 178.17(4) . .
C1 S1 Co1 99.06(14) . .
N1 C1 S1 178.3(4) . .
C1 N1 Co2 165.9(3) . .
C2 S2 Co2 99.09(15) . .
N2 C2 S2 179.5(4) . .
C2 N2 Co1 165.7(3) . .
C3 S3 Co2 99.58(15) . .
N3 C3 S3 179.6(4) . .
C3 N3 Co2 166.0(3) . 2_777
C11' N11 C15 67.0(18) . .
C11' N11 C15' 120(2) . .
C15 N11 C15' 71.4(18) . .
C11' N11 C11 68(2) . .
C15 N11 C11 116.6(4) . .
C15' N11 C11 96.6(19) . .
C11' N11 Co2 134.1(15) . .
C15 N11 Co2 122.3(3) . .
C15' N11 Co2 104.4(14) . .
C11 N11 Co2 121.0(3) . .
N11 C11 C12 123.8(5) . .
N11 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C11 C12 C13 118.4(5) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C12 C13 C14 118.6(5) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 119.0(5) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N11 C15 C14 123.5(5) . .
N11 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N11 C11' C12' 120(2) . .
N11 C11' H11' 119.8 . .
C12' C11' H11' 119.8 . .
C11' C12' C13' 121(3) . .
C11' C12' H12' 119.7 . .
C13' C12' H12' 119.7 . .
C14' C13' C12' 116(2) . .
C14' C13' H13' 122.1 . .
C12' C13' H13' 122.1 . .
C15' C14' C13' 120(3) . .
C15' C14' H14' 119.8 . .
C13' C14' H14' 119.8 . .
N11 C15' C14' 119(2) . .
N11 C15' H15' 120.3 . .
C14' C15' H15' 120.3 . .
C21 N21 C25 118.4(4) . .
C21 N21 C21' 68.9(16) . .
C25 N21 C21' 78.3(17) . .
C21 N21 C25' 80.3(16) . .
C25 N21 C25' 65.6(18) . .
C21' N21 C25' 112.0(18) . .
C21 N21 Co2 121.4(3) . .
C25 N21 Co2 120.2(3) . .
C21' N21 Co2 124.5(13) . .
C25' N21 Co2 123.4(13) . .
N21 C21 C22 122.4(5) . .
N21 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C21 C22 C23 118.7(5) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C24 C23 C22 117.8(5) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C23 C24 C25 120.1(6) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
N21 C25 C24 122.6(5) . .
N21 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
N21 C21' C22' 129(2) . .
N21 C21' H21' 115.4 . .
C22' C21' H21' 115.4 . .
C21' C22' C23' 114(2) . .
C21' C22' H22' 123.0 . .
C23' C22' H22' 123.0 . .
C24' C23' C22' 116(2) . .
C24' C23' H23' 122.1 . .
C22' C23' H23' 122.1 . .
C23' C24' C25' 125(3) . .
C23' C24' H24' 117.7 . .
C25' C24' H24' 117.7 . .
N21 C25' C24' 121(2) . .
N21 C25' H25' 119.7 . .
C24' C25' H25' 119.7 . .
C31 N31 C35 116.4(4) . .
C31 N31 Co1 122.5(3) . .
C35 N31 Co1 121.1(3) . .
N31 C31 C32 123.9(5) . .
N31 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C31 C32 C33 118.6(6) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 117.9(5) . .
C34 C33 H33 121.0 . .
C32 C33 H33 121.0 . .
C33 C34 C35 120.2(6) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
N31 C35 C34 122.8(6) . .
N31 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C31A N31A C35A 115(2) . .
C31A N31A Co1 121(2) . .
C35A N31A Co1 124(2) . .
N31A C31A C32A 125(2) . .
N31A C31A H31A 117.5 . .
C32A C31A H31A 117.5 . .
C31A C32A C33A 119(2) . .
C31A C32A H32A 120.7 . .
C33A C32A H32A 120.7 . .
C34A C33A C32A 116(2) . .
C34A C33A H33A 122.0 . .
C32A C33A H33A 122.0 . .
C33A C34A C35A 121(2) . .
C33A C34A H34A 119.4 . .
C35A C34A H34A 119.4 . .
N31A C35A C34A 122(2) . .
N31A C35A H35A 119.0 . .
C34A C35A H35A 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.062(4) 2_666
Co1 N2 2.062(4) .
Co1 N31A 2.10(3) .
Co1 N31A 2.10(3) 2_666
Co1 N31 2.177(4) 2_666
Co1 N31 2.177(4) .
Co1 S1 2.6199(12) .
Co1 S1 2.6199(12) 2_666
Co2 N3 2.062(4) 2_777
Co2 N1 2.063(4) .
Co2 N11 2.169(4) .
Co2 N21 2.169(4) .
Co2 S3 2.5995(14) .
Co2 S2 2.6043(13) .
S1 C1 1.647(5) .
C1 N1 1.163(6) .
S2 C2 1.649(5) .
C2 N2 1.160(6) .
S3 C3 1.649(5) .
C3 N3 1.160(6) .
N3 Co2 2.062(4) 2_777
N11 C11' 1.332(19) .
N11 C15 1.342(6) .
N11 C15' 1.353(19) .
N11 C11 1.363(6) .
C11 C12 1.372(7) .
C11 H11 0.9500 .
C12 C13 1.387(9) .
C12 H12 0.9500 .
C13 C14 1.398(9) .
C13 H13 0.9500 .
C14 C15 1.372(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C11' C12' 1.38(2) .
C11' H11' 0.9500 .
C12' C13' 1.39(2) .
C12' H12' 0.9500 .
C13' C14' 1.39(2) .
C13' H13' 0.9500 .
C14' C15' 1.38(2) .
C14' H14' 0.9500 .
C15' H15' 0.9500 .
N21 C21 1.328(6) .
N21 C25 1.337(7) .
N21 C21' 1.353(18) .
N21 C25' 1.355(19) .
C21 C22 1.384(8) .
C21 H21 0.9500 .
C22 C23 1.417(10) .
C22 H22 0.9500 .
C23 C24 1.351(9) .
C23 H23 0.9500 .
C24 C25 1.381(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C21' C22' 1.38(2) .
C21' H21' 0.9500 .
C22' C23' 1.43(2) .
C22' H22' 0.9500 .
C23' C24' 1.35(2) .
C23' H23' 0.9500 .
C24' C25' 1.37(2) .
C24' H24' 0.9500 .
C25' H25' 0.9500 .
N31 C31 1.339(7) .
N31 C35 1.354(6) .
C31 C32 1.366(8) .
C31 H31 0.9500 .
C32 C33 1.401(8) .
C32 H32 0.9500 .
C33 C34 1.360(9) .
C33 H33 0.9500 .
C34 C35 1.368(8) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N31A C31A 1.334(19) .
N31A C35A 1.362(19) .
C31A C32A 1.364(19) .
C31A H31A 0.9500 .
C32A C33A 1.39(2) .
C32A H32A 0.9500 .
C33A C34A 1.36(2) .
C33A H33A 0.9500 .
C34A C35A 1.364(19) .
C34A H34A 0.9500 .
C35A H35A 0.9500 .
