#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:24:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179968 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/62/7026279.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_7026279
loop_
_publ_author_name
'Gong, Yun'
'Zhou, Yuchao'
'Li, Jinghua'
'Cao, Rong'
'Qin, Jianbo'
'Li, Jian'
_publ_section_title
;
 Reversible color changes of
 metal(II)-N(1),N(3)-di(pyridin-4-yl)isophthalamide complexes via
 desolvation and solvation.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9923
_journal_page_last               9928
_journal_paper_doi               10.1039/c0dt00326c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C29 H25 Co N5 O7'
_chemical_formula_weight         614.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 91.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7156(17)
_cell_length_b                   11.1345(12)
_cell_length_c                   32.121(3)
_cell_measurement_temperature    298(2)
_cell_volume                     5976.2(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15256
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0640
_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)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                3119
_reflns_number_total             5210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00326c.txt
_cod_data_source_block           081029a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7026279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Co1 Co 0.36215(4) 0.71232(6) 0.535652(18) 0.0342(2) Uani 1 1 d .
N1 N 0.5291(3) 0.9941(4) 0.38892(11) 0.0442(11) Uani 1 1 d .
H1 H 0.5282 1.0709 0.3915 0.053 Uiso 1 1 calc R
N2 N 0.4203(2) 0.8061(4) 0.48630(12) 0.0410(10) Uani 1 1 d .
N3 N 0.2108(3) 0.4458(4) 0.69025(13) 0.0543(12) Uani 1 1 d .
H3 H 0.2381 0.3872 0.7007 0.065 Uiso 1 1 calc R
N4 N 0.3084(3) 0.6103(4) 0.58545(12) 0.0428(10) Uani 1 1 d .
N5 N 0.7500 0.7500 0.5000 0.093(3) Uani 1 2 d S
N6 N 0.3985(8) 0.4096(10) 0.7946(4) 0.082(4) Uani 0.50 1 d P
O1 O 0.4715(2) 0.7590(3) 0.58024(10) 0.0448(9) Uani 1 1 d .
O2 O 0.46403(19) 0.6008(3) 0.53918(10) 0.0399(8) Uani 1 1 d .
O3 O 0.30265(19) 0.8618(3) 0.55495(10) 0.0430(9) Uani 1 1 d .
O4 O 0.2077(2) 0.8772(3) 0.50555(10) 0.0474(9) Uani 1 1 d .
O5 O 0.5721(3) 0.8413(4) 0.34825(12) 0.0665(12) Uani 1 1 d .
O6 O 0.0944(3) 0.5530(5) 0.69667(13) 0.0930(17) Uani 1 1 d .
O7 O 0.6405(7) 0.8187(10) 0.4976(4) 0.094(3) Uani 0.50 1 d P
O8 O 0.3430(6) 0.3449(10) 0.7341(3) 0.093(3) Uani 0.50 1 d P
C1 C 0.5867(3) 0.6321(4) 0.57592(15) 0.0392(12) Uani 1 1 d .
C2 C 0.6244(3) 0.5441(4) 0.55302(15) 0.0366(11) Uani 1 1 d .
H2 H 0.5977 0.5103 0.5301 0.044 Uiso 1 1 calc R
C3 C 0.7006(3) 0.5057(4) 0.56375(15) 0.0411(12) Uani 1 1 d .
C4 C 0.7407(4) 0.5574(5) 0.59747(19) 0.0611(17) Uani 1 1 d .
H4 H 0.7916 0.5308 0.6053 0.073 Uiso 1 1 calc R
C5 C 0.7048(4) 0.6494(6) 0.6198(2) 0.0674(18) Uani 1 1 d .
H5 H 0.7324 0.6853 0.6420 0.081 Uiso 1 1 calc R
C6 C 0.6280(3) 0.6873(5) 0.60881(17) 0.0561(16) Uani 1 1 d .
H6 H 0.6042 0.7494 0.6234 0.067 Uiso 1 1 calc R
C7 C 0.5029(3) 0.6661(5) 0.56443(15) 0.0378(12) Uani 1 1 d .
C8 C 0.2399(3) 0.9071(4) 0.53939(15) 0.0366(11) Uani 1 1 d .
C9 C 0.0937(3) 0.4624(5) 0.82367(15) 0.0473(14) Uani 1 1 d .
C10 C 0.1033(3) 0.5013(5) 0.78345(15) 0.0532(15) Uani 1 1 d .
H10 H 0.0881 0.5792 0.7764 0.064 Uiso 1 1 calc R
C11 C 0.1348(4) 0.4288(6) 0.75341(16) 0.0548(15) Uani 1 1 d .
C12 C 0.1578(4) 0.3148(6) 0.76425(19) 0.074(2) Uani 1 1 d .
H12 H 0.1807 0.2651 0.7446 0.089 Uiso 1 1 calc R
C13 C 0.1471(5) 0.2735(6) 0.80397(19) 0.079(2) Uani 1 1 d .
H13 H 0.1617 0.1951 0.8107 0.095 Uiso 1 1 calc R
C14 C 0.1149(4) 0.3466(6) 0.83422(19) 0.0686(18) Uani 1 1 d .
H14 H 0.1078 0.3180 0.8611 0.082 Uiso 1 1 calc R
C15 C 0.5641(3) 0.9482(5) 0.35425(16) 0.0476(13) Uani 1 1 d .
C16 C 0.1434(4) 0.4811(6) 0.71068(17) 0.0571(16) Uani 1 1 d .
C17 C 0.4654(4) 0.7495(5) 0.45888(16) 0.0523(15) Uani 1 1 d .
H17 H 0.4719 0.6670 0.4619 0.063 Uiso 1 1 calc R
C18 C 0.5030(3) 0.8043(5) 0.42644(16) 0.0544(15) Uani 1 1 d .
H18 H 0.5340 0.7592 0.4086 0.065 Uiso 1 1 calc R
C19 C 0.4948(3) 0.9261(5) 0.42045(15) 0.0421(12) Uani 1 1 d .
C20 C 0.4484(3) 0.9869(5) 0.44847(16) 0.0500(14) Uani 1 1 d .
H20 H 0.4411 1.0694 0.4460 0.060 Uiso 1 1 calc R
C21 C 0.4131(3) 0.9246(5) 0.48019(16) 0.0492(14) Uani 1 1 d .
H21 H 0.3822 0.9678 0.4986 0.059 Uiso 1 1 calc R
C22 C 0.3458(4) 0.5242(5) 0.60765(16) 0.0528(15) Uani 1 1 d .
H22 H 0.3967 0.5016 0.5996 0.063 Uiso 1 1 calc R
C23 C 0.3150(4) 0.4675(5) 0.64098(16) 0.0561(15) Uani 1 1 d .
H23 H 0.3445 0.4090 0.6552 0.067 Uiso 1 1 calc R
C24 C 0.2384(3) 0.4984(5) 0.65358(15) 0.0452(13) Uani 1 1 d .
C25 C 0.1976(3) 0.5811(5) 0.62994(16) 0.0560(15) Uani 1 1 d .
H25 H 0.1455 0.6020 0.6363 0.067 Uiso 1 1 calc R
C26 C 0.2339(3) 0.6335(5) 0.59669(16) 0.0539(15) Uani 1 1 d .
H26 H 0.2045 0.6889 0.5810 0.065 Uiso 1 1 calc R
C27 C 0.6802(12) 0.7469(17) 0.4784(6) 0.092(5) Uani 0.50 1 d P
H27 H 0.6665 0.6981 0.4558 0.110 Uiso 0.50 1 d PR
C28 C 0.7657(12) 0.8354(16) 0.5344(5) 0.090(5) Uani 0.50 1 d P
H28A H 0.8212 0.8379 0.5428 0.135 Uiso 0.50 1 d PR
H28B H 0.7343 0.8119 0.5576 0.135 Uiso 0.50 1 d PR
H28C H 0.7490 0.9135 0.5249 0.135 Uiso 0.50 1 d PR
C29 C 0.7977(13) 0.6664(18) 0.4768(7) 0.105(6) Uani 0.50 1 d P
H29A H 0.8372 0.7121 0.4625 0.157 Uiso 0.50 1 d PR
H29B H 0.7670 0.6195 0.4570 0.157 Uiso 0.50 1 d PR
H29C H 0.8239 0.6139 0.4966 0.157 Uiso 0.50 1 d PR
C30 C 0.3833(11) 0.3274(15) 0.7657(6) 0.094(5) Uani 0.50 1 d P
H30 H 0.4049 0.2511 0.7698 0.113 Uiso 0.50 1 calc PR
C31 C 0.4435(10) 0.3904(13) 0.8332(5) 0.097(5) Uani 0.50 1 d P
H31A H 0.4074 0.3705 0.8549 0.145 Uiso 0.50 1 calc PR
H31B H 0.4722 0.4624 0.8406 0.145 Uiso 0.50 1 calc PR
H31C H 0.4807 0.3258 0.8297 0.145 Uiso 0.50 1 calc PR
C32 C 0.3597(15) 0.526(2) 0.7854(6) 0.152(8) Uani 0.50 1 d P
H32A H 0.4000 0.5865 0.7823 0.229 Uiso 0.50 1 calc PR
H32B H 0.3258 0.5473 0.8079 0.229 Uiso 0.50 1 calc PR
H32C H 0.3283 0.5197 0.7601 0.229 Uiso 0.50 1 calc PR
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'
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
O4 Co1 O3 108.99(14) 7_566 .
O4 Co1 O2 101.40(14) 7_566 .
O3 Co1 O2 149.59(14) . .
O4 Co1 N2 91.24(15) 7_566 .
O3 Co1 N2 93.52(15) . .
O2 Co1 N2 86.86(14) . .
O4 Co1 N4 88.91(15) 7_566 .
O3 Co1 N4 89.32(15) . .
O2 Co1 N4 90.12(14) . .
N2 Co1 N4 176.94(16) . .
O4 Co1 O1 160.28(13) 7_566 .
O3 Co1 O1 90.67(12) . .
O2 Co1 O1 58.92(12) . .
N2 Co1 O1 88.99(14) . .
N4 Co1 O1 89.85(14) . .
C15 N1 C19 125.4(5) . .
C15 N1 H1 117.3 . .
C19 N1 H1 117.3 . .
C17 N2 C21 114.7(4) . .
C17 N2 Co1 122.2(3) . .
C21 N2 Co1 123.1(3) . .
C16 N3 C24 124.9(5) . .
C16 N3 H3 117.5 . .
C24 N3 H3 117.5 . .
C26 N4 C22 114.9(5) . .
C26 N4 Co1 120.4(4) . .
C22 N4 Co1 124.6(3) . .
C27 N5 C27 180.0(13) . 7_666
C27 N5 C29 101.6(11) . .
C27 N5 C29 78.4(11) 7_666 .
C27 N5 C29 78.4(11) . 7_666
C27 N5 C29 101.6(11) 7_666 7_666
C29 N5 C29 180.0(14) . 7_666
C27 N5 C28 57.4(10) . 7_666
C27 N5 C28 122.6(10) 7_666 7_666
C29 N5 C28 44.6(9) . 7_666
C29 N5 C28 135.4(9) 7_666 7_666
C27 N5 C28 122.6(10) . .
C27 N5 C28 57.4(10) 7_666 .
C29 N5 C28 135.4(9) . .
C29 N5 C28 44.6(9) 7_666 .
C28 N5 C28 180.0(9) 7_666 .
C30 N6 C31 125.7(12) . .
C30 N6 C32 113.2(15) . .
C31 N6 C32 121.0(14) . .
C7 O1 Co1 84.2(3) . .
C7 O2 Co1 95.5(3) . .
C8 O3 Co1 127.9(3) . .
C8 O4 Co1 159.8(3) . 7_566
C27 O7 C29 88.3(14) . 7_666
C2 C1 C6 119.6(5) . .
C2 C1 C7 119.1(4) . .
C6 C1 C7 121.4(4) . .
C3 C2 C1 121.1(5) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 119.4(5) . .
C2 C3 C8 120.5(4) . 3_545
C4 C3 C8 120.1(5) . 3_545
C3 C4 C5 120.1(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.1(5) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 119.7(5) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
O2 C7 O1 121.1(4) . .
O2 C7 C1 118.7(4) . .
O1 C7 C1 120.2(5) . .
O4 C8 O3 125.3(4) . .
O4 C8 C3 117.6(4) . 3_455
O3 C8 C3 117.1(4) . 3_455
C10 C9 C14 119.4(5) . .
C10 C9 C15 117.2(5) . 8_466
C14 C9 C15 123.4(5) . 8_466
C11 C10 C9 122.1(5) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C12 C11 C10 118.5(5) . .
C12 C11 C16 124.0(5) . .
C10 C11 C16 117.5(5) . .
C11 C12 C13 120.3(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 121.2(6) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C9 C14 C13 118.6(5) . .
C9 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
O5 C15 N1 123.0(5) . .
O5 C15 C9 120.7(5) . 8_565
N1 C15 C9 116.3(5) . 8_565
O6 C16 N3 124.1(5) . .
O6 C16 C11 120.8(5) . .
N3 C16 C11 115.1(5) . .
N2 C17 C18 124.7(5) . .
N2 C17 H17 117.6 . .
C18 C17 H17 117.6 . .
C17 C18 C19 119.8(5) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 116.6(5) . .
C18 C19 N1 126.3(5) . .
C20 C19 N1 117.1(5) . .
C21 C20 C19 119.6(5) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
N2 C21 C20 124.5(5) . .
N2 C21 H21 117.8 . .
C20 C21 H21 117.8 . .
N4 C22 C23 124.8(5) . .
N4 C22 H22 117.6 . .
C23 C22 H22 117.6 . .
C22 C23 C24 119.0(5) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C25 C24 C23 116.9(5) . .
C25 C24 N3 125.3(5) . .
C23 C24 N3 117.7(5) . .
C24 C25 C26 119.7(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N4 C26 C25 124.4(5) . .
N4 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
O7 C27 N5 101.4(15) . .
O7 C27 C28 166(2) . 7_666
N5 C27 C28 66.3(12) . 7_666
O7 C27 C29 48.0(11) . 7_666
N5 C27 C29 53.4(10) . 7_666
C28 C27 C29 119.3(17) 7_666 7_666
O7 C27 H27 130.7 . .
N5 C27 H27 127.8 . .
C28 C27 H27 61.5 7_666 .
C29 C27 H27 176.3 7_666 .
C29 C28 C27 122(2) 7_666 7_666
C29 C28 N5 66.3(15) 7_666 .
C27 C28 N5 56.3(10) 7_666 .
C29 C28 H28A 177.4 7_666 .
C27 C28 H28A 57.2 7_666 .
N5 C28 H28A 112.4 . .
C29 C28 H28B 73.1 7_666 .
C27 C28 H28B 115.7 7_666 .
N5 C28 H28B 108.4 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 69.3 7_666 .
C27 C28 H28C 134.8 7_666 .
N5 C28 H28C 107.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C28 C29 O7 159(2) 7_666 7_666
C28 C29 N5 69.1(15) 7_666 .
O7 C29 N5 91.8(14) 7_666 .
C28 C29 C27 117(2) 7_666 7_666
O7 C29 C27 43.7(10) 7_666 7_666
N5 C29 C27 48.2(10) . 7_666
C28 C29 H29A 121.1 7_666 .
O7 C29 H29A 72.1 7_666 .
N5 C29 H29A 107.5 . .
C27 C29 H29A 88.2 7_666 .
C28 C29 H29B 44.6 7_666 .
O7 C29 H29B 151.7 7_666 .
N5 C29 H29B 113.5 . .
C27 C29 H29B 159.1 7_666 .
H29A C29 H29B 109.5 . .
C28 C29 H29C 128.1 7_666 .
O7 C29 H29C 47.7 7_666 .
N5 C29 H29C 107.4 . .
C27 C29 H29C 73.2 7_666 .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 C30 N6 124.3(15) . .
O8 C30 H30 117.8 . .
N6 C30 H30 117.8 . .
N6 C31 H31A 109.5 . .
N6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N6 C32 H32A 109.5 . .
N6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.006(4) 7_566
Co1 O3 2.044(3) .
Co1 O2 2.108(3) .
Co1 N2 2.152(4) .
Co1 N4 2.176(4) .
Co1 O1 2.349(4) .
N1 C15 1.370(6) .
N1 C19 1.400(6) .
N1 H1 0.8600 .
N2 C17 1.333(7) .
N2 C21 1.339(6) .
N3 C16 1.377(7) .
N3 C24 1.404(6) .
N3 H3 0.8600 .
N4 C26 1.331(6) .
N4 C22 1.340(6) .
N5 C27 1.34(2) .
N5 C27 1.34(2) 7_666
N5 C29 1.45(2) .
N5 C29 1.45(2) 7_666
N5 C28 1.476(17) 7_666
N5 C28 1.476(17) .
N6 C30 1.32(2) .
N6 C31 1.451(18) .
N6 C32 1.47(2) .
O1 C7 1.273(5) .
O2 C7 1.257(6) .
O3 C8 1.255(6) .
O4 C8 1.245(5) .
O4 Co1 2.006(3) 7_566
O5 C15 1.214(6) .
O6 C16 1.221(7) .
O7 C27 1.219(19) .
O7 C29 1.31(2) 7_666
O8 C30 1.219(18) .
C1 C2 1.387(6) .
C1 C6 1.389(7) .
C1 C7 1.488(7) .
C2 C3 1.380(7) .
C2 H2 0.9300 .
C3 C4 1.383(7) .
C3 C8 1.509(6) 3_545
C4 C5 1.395(8) .
C4 H4 0.9300 .
C5 C6 1.389(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C3 1.509(6) 3_455
C9 C10 1.377(7) .
C9 C14 1.377(8) .
C9 C15 1.492(7) 8_466
C10 C11 1.373(7) .
C10 H10 0.9300 .
C11 C12 1.369(8) .
C11 C16 1.501(7) .
C12 C13 1.372(8) .
C12 H12 0.9300 .
C13 C14 1.387(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C9 1.492(7) 8_565
C17 C18 1.375(7) .
C17 H17 0.9300 .
C18 C19 1.376(7) .
C18 H18 0.9300 .
C19 C20 1.380(7) .
C20 C21 1.379(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.356(7) .
C22 H22 0.9300 .
C23 C24 1.397(8) .
C23 H23 0.9300 .
C24 C25 1.365(7) .
C25 C26 1.372(7) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.36(3) 7_666
C27 C29 1.76(3) 7_666
C27 H27 0.9300 .
C28 C29 1.11(2) 7_666
C28 C27 1.36(3) 7_666
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C28 1.11(2) 7_666
C29 O7 1.31(2) 7_666
C29 C27 1.76(3) 7_666
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
