#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:46:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179204 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313870.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_4313870
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Tongbu Lu'
'Carlos A. Murillo'
_publ_section_title
;
 Increasing Solubility and Stability of Linear Tricobalt(II) Chains with
 depa (Diethyldipyridylamide) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4425
_journal_page_last               4430
_journal_paper_doi               10.1021/ic034149y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Co3(depa)4Cl2.0.5C6H14
_chemical_formula_sum            'C59 H71 Cl2 Co3 N12'
_chemical_formula_weight         1195.97
_chemical_melting_point          ?
_chemical_name_common            Co3(depa)4Cl2.0.5hexane
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1585(4)
_cell_length_b                   19.1585(4)
_cell_length_c                   15.9611(6)
_cell_measurement_reflns_used    7586
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.38
_cell_volume                     5858.5(3)
_computing_cell_refinement       'SAINT V.6.22'
_computing_data_collection       'SMART V.5.618'
_computing_data_reduction        'SAINT V.6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker SMART 1000'
_diffrn_measurement_method       'omega sacns'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30201
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5181
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0413
_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)+(0.0670P)²+2.0384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4020
_reflns_number_total             5181
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic034149ysi20030212_102325_3.cif
_cod_data_source_block           Co3(depa)4Cl2.0.5hexane(297K)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
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 0.76398(4) 0.68015(4) 0.89127(4) 0.05983(19) Uani 1 1 d . . .
Co2 Co 0.79339(3) 0.70661(3) 0.7500 0.0468(2) Uani 1 2 d S . .
Cl1 Cl 0.73478(8) 0.65486(8) 1.03375(8) 0.0762(4) Uani 1 1 d . . .
N1 N 0.7341(2) 0.5866(2) 0.8423(2) 0.0595(10) Uani 1 1 d . . .
N2 N 0.7998(2) 0.7798(2) 0.9118(2) 0.0561(9) Uani 1 1 d . . .
N3 N 0.8605(2) 0.77364(19) 0.7872(2) 0.0526(8) Uani 1 1 d . . .
N4 N 0.6695(2) 0.72003(19) 0.8592(2) 0.0535(9) Uani 1 1 d . . .
N5 N 0.72265(17) 0.77735(17) 0.7500 0.0507(12) Uani 1 2 d S . .
N6 N 0.8647(2) 0.6444(2) 0.8937(2) 0.0606(9) Uani 1 1 d . C .
N7 N 0.86384(18) 0.63616(18) 0.7500 0.0550(12) Uani 1 2 d S C .
C1 C 0.7315(3) 0.5291(3) 0.8897(3) 0.0709(13) Uani 1 1 d . . .
H1A H 0.7459 0.5323 0.9452 0.085 Uiso 1 1 calc R . .
C2 C 0.7086(4) 0.4654(3) 0.8609(4) 0.0876(18) Uani 1 1 d . . .
H2A H 0.7063 0.4273 0.8968 0.105 Uiso 1 1 calc R . .
C3 C 0.6893(4) 0.4588(3) 0.7786(4) 0.0852(17) Uani 1 1 d . . .
C4 C 0.6939(3) 0.5165(3) 0.7283(3) 0.0746(15) Uani 1 1 d . . .
H4A H 0.6822 0.5127 0.6719 0.090 Uiso 1 1 calc R . .
C5 C 0.7157(2) 0.5811(2) 0.7597(3) 0.0574(11) Uani 1 1 d . . .
C6 C 0.6632(5) 0.3886(3) 0.7436(6) 0.122(3) Uani 1 1 d . . .
H6A H 0.6259 0.3717 0.7794 0.146 Uiso 1 1 calc R . .
H6B H 0.6435 0.3966 0.6885 0.146 Uiso 1 1 calc R . .
C7 C 0.7131(6) 0.3372(5) 0.7373(7) 0.158(4) Uani 1 1 d . . .
H7A H 0.6924 0.2958 0.7144 0.237 Uiso 1 1 calc R . .
H7B H 0.7316 0.3272 0.7919 0.237 Uiso 1 1 calc R . .
H7C H 0.7500 0.3528 0.7014 0.237 Uiso 1 1 calc R . .
C11 C 0.7758(3) 0.8175(3) 0.9755(3) 0.0677(13) Uani 1 1 d . . .
H11A H 0.7445 0.7963 1.0121 0.081 Uiso 1 1 calc R . .
C12 C 0.7940(3) 0.8851(3) 0.9909(3) 0.0794(15) Uani 1 1 d . . .
H12A H 0.7769 0.9084 1.0377 0.095 Uiso 1 1 calc R . .
C13 C 0.8383(3) 0.9185(3) 0.9359(4) 0.0768(15) Uani 1 1 d . . .
C14 C 0.8643(3) 0.8815(3) 0.8698(3) 0.0659(13) Uani 1 1 d . . .
H14A H 0.8954 0.9027 0.8330 0.079 Uiso 1 1 calc R . .
C15 C 0.8444(2) 0.8109(2) 0.8568(3) 0.0549(11) Uani 1 1 d . . .
C16 C 0.8589(4) 0.9950(4) 0.9477(5) 0.112(2) Uani 1 1 d . . .
H16A H 0.8717 1.0032 1.0057 0.134 Uiso 1 1 calc R . .
H16B H 0.8989 1.0059 0.9128 0.134 Uiso 1 1 calc R . .
C17 C 0.8005(7) 1.0394(6) 0.9250(10) 0.232(8) Uani 1 1 d . . .
H17A H 0.8133 1.0874 0.9326 0.348 Uiso 1 1 calc R . .
H17B H 0.7612 1.0286 0.9599 0.348 Uiso 1 1 calc R . .
H17C H 0.7884 1.0315 0.8674 0.348 Uiso 1 1 calc R . .
C21 C 0.6100(3) 0.7008(3) 0.9000(3) 0.0677(13) Uani 1 1 d . . .
H21A H 0.6136 0.6683 0.9430 0.081 Uiso 1 1 calc R . .
C22 C 0.5453(3) 0.7267(3) 0.8813(3) 0.0757(15) Uani 1 1 d . . .
H22A H 0.5065 0.7127 0.9120 0.091 Uiso 1 1 calc R . .
C23 C 0.5381(3) 0.7743(3) 0.8159(3) 0.0741(15) Uani 1 1 d . B .
C24 C 0.5980(3) 0.7921(3) 0.7737(3) 0.0670(14) Uani 1 1 d . . .
H24A H 0.5946 0.8230 0.7290 0.080 Uiso 1 1 calc R . .
C25 C 0.6629(2) 0.7662(2) 0.7943(3) 0.0513(10) Uani 1 1 d . . .
C26 C 0.4681(3) 0.8039(5) 0.7953(5) 0.106(2) Uani 1 1 d D . .
H26A H 0.4662 0.8147 0.7359 0.128 Uiso 1 1 calc R A 1
H26B H 0.4325 0.7692 0.8070 0.128 Uiso 1 1 calc R A 1
C27 C 0.4530(14) 0.8684(11) 0.8444(16) 0.072(15) Uiso 0.28(7) 1 d PD B 1
H27A H 0.4076 0.8857 0.8298 0.107 Uiso 0.28(7) 1 calc PR B 1
H27B H 0.4875 0.9032 0.8320 0.107 Uiso 0.28(7) 1 calc PR B 1
H27C H 0.4542 0.8577 0.9032 0.107 Uiso 0.28(7) 1 calc PR B 1
C27' C 0.467(2) 0.8732(14) 0.830(3) 0.30(3) Uiso 0.72(7) 1 d PD B 2
H27D H 0.4223 0.8945 0.8175 0.457 Uiso 0.72(7) 1 calc PR B 2
H27E H 0.5032 0.9005 0.8050 0.457 Uiso 0.72(7) 1 calc PR B 2
H27F H 0.4731 0.8710 0.8891 0.457 Uiso 0.72(7) 1 calc PR B 2
C31 C 0.9003(3) 0.6427(3) 0.9666(4) 0.0759(15) Uani 1 1 d . . .
H31A H 0.8771 0.6568 1.0149 0.091 Uiso 1 1 calc R . .
C32 C 0.9679(3) 0.6218(4) 0.9737(4) 0.0920(19) Uani 1 1 d . C .
H32A H 0.9893 0.6212 1.0261 0.110 Uiso 1 1 calc R . .
C33 C 1.0053(3) 0.6012(3) 0.9029(4) 0.0870(18) Uani 1 1 d . . .
C34 C 0.9689(3) 0.6042(3) 0.8269(3) 0.0732(15) Uani 1 1 d . C .
H34A H 0.9918 0.5917 0.7778 0.088 Uiso 1 1 calc R . .
C35 C 0.8996(2) 0.6254(2) 0.8229(3) 0.0562(12) Uani 1 1 d . . .
C36 C 1.0756(6) 0.5688(8) 0.9117(7) 0.078(2) Uiso 0.551(13) 1 d PD C 1
H36A H 1.0706 0.5191 0.9023 0.094 Uiso 0.551(13) 1 calc PR C 1
H36D H 1.1049 0.5868 0.8670 0.094 Uiso 0.551(13) 1 calc PR C 1
C37 C 1.1131(9) 0.5783(9) 0.9904(9) 0.119(4) Uiso 0.551(13) 1 d PD C 1
H37A H 1.1576 0.5554 0.9872 0.179 Uiso 0.551(13) 1 calc PR C 1
H37B H 1.0864 0.5585 1.0355 0.179 Uiso 0.551(13) 1 calc PR C 1
H37C H 1.1201 0.6272 1.0005 0.179 Uiso 0.551(13) 1 calc PR C 1
C36' C 1.0874(7) 0.5974(9) 0.8941(9) 0.078(2) Uiso 0.449(13) 1 d PD C 2
H36B H 1.0990 0.5500 0.8779 0.094 Uiso 0.449(13) 1 calc PR C 2
H36C H 1.1003 0.6273 0.8475 0.094 Uiso 0.449(13) 1 calc PR C 2
C37' C 1.1273(10) 0.6137(11) 0.9564(12) 0.119(4) Uiso 0.449(13) 1 d PD C 2
H37D H 1.1753 0.6080 0.9403 0.179 Uiso 0.449(13) 1 calc PR C 2
H37E H 1.1172 0.5838 1.0031 0.179 Uiso 0.449(13) 1 calc PR C 2
H37F H 1.1192 0.6614 0.9720 0.179 Uiso 0.449(13) 1 calc PR C 2
C1S C 0.5000 0.5000 0.8213(19) 0.276(12) Uiso 1 2 d S . .
C2S C 0.502(2) 0.5227(18) 0.898(2) 0.215(13) Uiso 0.50 1 d P . .
C3S C 0.520(2) 0.4741(19) 0.9698(18) 0.220(15) Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N4 Co1 N1 89.06(16) . . ?
N4 Co1 N6 166.11(15) . . ?
N1 Co1 N6 88.75(16) . . ?
N4 Co1 N2 89.33(15) . . ?
N1 Co1 N2 166.45(15) . . ?
N6 Co1 N2 89.60(17) . . ?
N4 Co1 Co2 83.82(10) . . ?
N1 Co1 Co2 83.70(10) . . ?
N6 Co1 Co2 82.31(11) . . ?
N2 Co1 Co2 82.75(11) . . ?
N4 Co1 Cl1 96.14(11) . . ?
N1 Co1 Cl1 96.95(11) . . ?
N6 Co1 Cl1 97.73(11) . . ?
N2 Co1 Cl1 96.60(11) . . ?
Co2 Co1 Cl1 179.35(5) . . ?
N7 Co2 N3 89.97(12) . . ?
N7 Co2 N3 89.97(12) . 8_666 ?
N3 Co2 N3 179.9(3) . 8_666 ?
N7 Co2 N5 180.00(5) . . ?
N3 Co2 N5 90.03(12) . . ?
N3 Co2 N5 90.03(12) 8_666 . ?
N7 Co2 Co1 90.96(2) . . ?
N3 Co2 Co1 90.45(10) . . ?
N3 Co2 Co1 89.55(10) 8_666 . ?
N5 Co2 Co1 89.04(2) . . ?
N7 Co2 Co1 90.96(2) . 8_666 ?
N3 Co2 Co1 89.55(10) . 8_666 ?
N3 Co2 Co1 90.45(10) 8_666 8_666 ?
N5 Co2 Co1 89.04(2) . 8_666 ?
Co1 Co2 Co1 178.08(5) . 8_666 ?
C1 N1 C5 118.2(5) . . ?
C1 N1 Co1 121.2(3) . . ?
C5 N1 Co1 120.6(3) . . ?
C11 N2 C15 118.2(4) . . ?
C11 N2 Co1 120.7(3) . . ?
C15 N2 Co1 120.9(3) . . ?
C15 N3 C5 123.9(4) . 8_666 ?
C15 N3 Co2 117.1(3) . . ?
C5 N3 Co2 118.8(3) 8_666 . ?
C21 N4 C25 117.3(4) . . ?
C21 N4 Co1 121.6(3) . . ?
C25 N4 Co1 121.0(3) . . ?
C25 N5 C25 122.2(5) 8_666 . ?
C25 N5 Co2 118.9(2) 8_666 . ?
C25 N5 Co2 118.9(2) . . ?
C31 N6 C35 117.5(4) . . ?
C31 N6 Co1 120.0(3) . . ?
C35 N6 Co1 122.4(3) . . ?
C35 N7 C35 125.1(5) 8_666 . ?
C35 N7 Co2 117.5(3) 8_666 . ?
C35 N7 Co2 117.5(3) . . ?
N1 C1 C2 123.5(5) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 C6 120.9(6) . . ?
C2 C3 C6 121.0(6) . . ?
C3 C4 C5 121.5(5) . . ?
N3 C5 N1 115.4(4) 8_666 . ?
N3 C5 C4 125.0(4) 8_666 . ?
N1 C5 C4 119.3(4) . . ?
C7 C6 C3 115.3(9) . . ?
N2 C11 C12 124.3(5) . . ?
C11 C12 C13 119.0(5) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 C16 120.0(6) . . ?
C12 C13 C16 121.7(5) . . ?
C13 C14 C15 120.7(5) . . ?
N3 C15 N2 116.1(4) . . ?
N3 C15 C14 124.1(4) . . ?
N2 C15 C14 119.4(4) . . ?
C17 C16 C13 109.4(7) . . ?
N4 C21 C22 123.8(5) . . ?
C21 C22 C23 119.4(5) . . ?
C24 C23 C22 116.6(5) . . ?
C24 C23 C26 123.3(5) . . ?
C22 C23 C26 120.2(5) . . ?
C23 C24 C25 123.2(5) . . ?
N5 C25 N4 114.7(4) . . ?
N5 C25 C24 125.3(4) . . ?
N4 C25 C24 119.7(4) . . ?
C27' C26 C27 14(2) . . ?
C27' C26 C23 106.5(16) . . ?
C27 C26 C23 111.8(11) . . ?
N6 C31 C32 124.1(5) . . ?
C31 C32 C33 120.3(6) . . ?
C32 C33 C34 115.7(5) . . ?
C32 C33 C36 120.4(7) . . ?
C34 C33 C36 123.3(6) . . ?
C32 C33 C36' 126.7(7) . . ?
C34 C33 C36' 114.8(7) . . ?
C36 C33 C36' 24.4(6) . . ?
C35 C34 C33 121.9(5) . . ?
N6 C35 N7 114.9(4) . . ?
N6 C35 C34 120.5(4) . . ?
N7 C35 C34 124.2(4) . . ?
C37 C36 C33 118.3(10) . . ?
C37' C36' C33 120.6(14) . . ?
C2S C1S C2S 39(3) . 2_665 ?
C2S C2S C3S 92(3) 2_665 2_665 ?
C2S C2S C1S 70.4(15) 2_665 . ?
C3S C2S C1S 153(4) 2_665 . ?
C2S C2S C3S 53(2) 2_665 . ?
C3S C2S C3S 53(3) 2_665 . ?
C1S C2S C3S 121(2) . . ?
C2S C3S C3S 76(3) 2_665 2_665 ?
C2S C3S C3S 118(4) 2_665 3_567 ?
C3S C3S C3S 61.4(14) 2_665 3_567 ?
C2S C3S C3S 134(4) 2_665 4_657 ?
C3S C3S C3S 61.4(14) 2_665 4_657 ?
C3S C3S C3S 57(3) 3_567 4_657 ?
C2S C3S C2S 35(3) 2_665 . ?
C3S C3S C2S 51.2(16) 2_665 . ?
C3S C3S C2S 110(3) 3_567 . ?
C3S C3S C2S 100(3) 4_657 . ?
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
Co1 N4 2.030(4) . ?
Co1 N1 2.038(4) . ?
Co1 N6 2.049(4) . ?
Co1 N2 2.056(4) . ?
Co1 Co2 2.3787(7) . ?
Co1 Cl1 2.3916(14) . ?
Co2 N7 1.909(5) . ?
Co2 N3 1.912(4) . ?
Co2 N3 1.912(4) 8_666 ?
Co2 N5 1.917(5) . ?
Co2 Co1 2.3788(7) 8_666 ?
N1 C1 1.339(6) . ?
N1 C5 1.368(6) . ?
N2 C11 1.329(6) . ?
N2 C15 1.362(6) . ?
N3 C15 1.356(6) . ?
N3 C5 1.362(6) 8_666 ?
N4 C21 1.363(6) . ?
N4 C25 1.369(5) . ?
N5 C25 1.362(5) 8_666 ?
N5 C25 1.362(5) . ?
N6 C31 1.348(7) . ?
N6 C35 1.362(6) . ?
N7 C35 1.366(5) 8_666 ?
N7 C35 1.366(5) . ?
C1 C2 1.375(8) . ?
C2 C3 1.370(9) . ?
C3 C4 1.369(8) . ?
C3 C6 1.541(9) . ?
C4 C5 1.400(7) . ?
C5 N3 1.362(6) 8_666 ?
C6 C7 1.376(11) . ?
C11 C12 1.365(8) . ?
C12 C13 1.378(8) . ?
C13 C14 1.365(7) . ?
C13 C16 1.528(8) . ?
C14 C15 1.421(7) . ?
C16 C17 1.451(13) . ?
C21 C22 1.367(8) . ?
C22 C23 1.393(8) . ?
C23 C24 1.373(7) . ?
C23 C26 1.494(8) . ?
C24 C25 1.379(7) . ?
C26 C27' 1.44(2) . ?
C26 C27 1.49(2) . ?
C31 C32 1.361(8) . ?
C32 C33 1.395(8) . ?
C33 C34 1.400(8) . ?
C33 C36 1.490(13) . ?
C33 C36' 1.580(15) . ?
C34 C35 1.390(7) . ?
C36 C37 1.459(13) . ?
C36' C37' 1.294(15) . ?
C1S C2S 1.30(3) . ?
C1S C2S 1.30(3) 2_665 ?
C2S C2S 0.87(7) 2_665 ?
C2S C3S 1.22(4) 2_665 ?
C2S C3S 1.52(4) . ?
C3S C2S 1.22(4) 2_665 ?
C3S C3S 1.25(6) 2_665 ?
C3S C3S 1.31(4) 3_567 ?
C3S C3S 1.31(4) 4_657 ?
