#------------------------------------------------------------------------------
#$Date: 2017-12-04 02:20:20 +0200 (Mon, 04 Dec 2017) $
#$Revision: 203916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514303.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_4514303
loop_
_publ_author_name
'Zhang, Tao'
'Hu, Yue-Qiao'
'Mo, Zong-Wen'
'Liao, Pei-Qin'
'Sakiyama, Hiroshi'
'Han, Tian'
'Chen, Xiao-Ming'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Cobalt(II) Magnetic Metal-Organic Framework with an Effective Kagomé
 Lattice, Large Surface Area, and High Spin-Canted Ordering Temperature.
;
_journal_issue                   44
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              38181
_journal_page_last               38186
_journal_paper_doi               10.1021/acsami.7b10757
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         '0.11(C540 H414 Co27 N54 O126)'
_chemical_formula_sum            'C60 H46 Co3 N6 O14'
_chemical_formula_weight         1251.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   37.914(3)
_cell_length_b                   37.914(3)
_cell_length_c                   29.541(2)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.515
_cell_measurement_theta_min      2.341
_cell_volume                     36775(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area decector'
_diffrn_measurement_method       'phi and omiga scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94869
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.652
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             11538
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0583
_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)+(0.1110P)²+89.6090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                5253
_reflns_number_total             6915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b10757_si_002.cif
_cod_data_source_block           1
_cod_database_code               4514303
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x-y, -y, -z+1/2'
5 '-x, -x+y, -z+1/2'
6 'y, x, -z+1/2'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 'x-y+2/3, -y+1/3, -z+5/6'
11 '-x+2/3, -x+y+1/3, -z+5/6'
12 'y+2/3, x+1/3, -z+5/6'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 'x-y+1/3, -y+2/3, -z+7/6'
17 '-x+1/3, -x+y+2/3, -z+7/6'
18 'y+1/3, x+2/3, -z+7/6'
19 '-x, -y, -z'
20 'y, -x+y, -z'
21 'x-y, x, -z'
22 '-x+y, y, z-1/2'
23 'x, x-y, z-1/2'
24 '-y, -x, z-1/2'
25 '-x+2/3, -y+1/3, -z+1/3'
26 'y+2/3, -x+y+1/3, -z+1/3'
27 'x-y+2/3, x+1/3, -z+1/3'
28 '-x+y+2/3, y+1/3, z-1/6'
29 'x+2/3, x-y+1/3, z-1/6'
30 '-y+2/3, -x+1/3, z-1/6'
31 '-x+1/3, -y+2/3, -z+2/3'
32 'y+1/3, -x+y+2/3, -z+2/3'
33 'x-y+1/3, x+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+1/6'
35 'x+1/3, x-y+2/3, z+1/6'
36 '-y+1/3, -x+2/3, z+1/6'
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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.149816(17) 0.816483(17) 0.0833 0.0247(2) Uani 1 d 2 S T P
Co2 Co 0.207333(15) 0.773874(15) 0.118790(18) 0.02799(19) Uani 1 d 1 . . .
O1 O -0.16781(8) 0.62863(8) 0.35628(9) 0.0338(6) Uani 1 d 1 . . .
O2 O -0.17091(9) 0.57621(8) 0.32260(10) 0.0442(7) Uani 1 d 1 . . .
O3 O 0.06339(9) 0.83114(9) 0.08971(11) 0.0465(8) Uani 1 d 1 . . .
O4 O 0.09318(9) 0.79555(11) 0.10827(13) 0.0606(10) Uani 1 d 1 . . .
O5 O 0.20476(9) 0.84106(10) 0.04935(12) 0.0508(9) Uani 1 d 1 . . .
O6 O 0.24042(10) 0.81164(11) 0.06837(12) 0.0533(9) Uani 1 d 1 . . .
O7 O 0.25281(11) 0.82180(11) 0.16144(13) 0.0637(10) Uani 1 d 1 . . .
N1 N 0.24198(10) 0.74448(10) 0.11704(13) 0.0379(8) Uani 1 d 1 . . .
N2 N 0.29174(10) 0.64413(10) 0.10990(15) 0.0437(10) Uani 1 d 1 . . .
N3 N 0.28892(16) 0.89039(16) 0.1688(2) 0.0878(17) Uani 1 d 1 . . .
C1 C 0.23339(12) 0.83490(13) 0.04470(15) 0.0367(10) Uani 1 d 1 . . .
C2 C 0.26395(13) 0.85719(14) 0.00741(16) 0.0453(11) Uani 1 d 1 . . .
C3 C 0.25197(16) 0.86650(19) -0.03206(19) 0.0670(17) Uani 1 d 1 . . .
H3 H 0.2253 0.8611 -0.0351 0.080 Uiso 1 calc 1 R . .
C4 C 0.27918(19) 0.8841(2) -0.0680(2) 0.080(2) Uani 1 d 1 . . .
H4 H 0.2705 0.8899 -0.0949 0.096 Uiso 1 calc 1 R . .
C5 C 0.31912(16) 0.89284(17) -0.06359(19) 0.0615(15) Uani 1 d 1 . . .
C6 C 0.33153(16) 0.8851(2) -0.0224(2) 0.0729(18) Uani 1 d 1 . . .
H6 H 0.3586 0.8921 -0.0183 0.087 Uiso 1 calc 1 R . .
C7 C 0.30421(15) 0.86712(19) 0.0127(2) 0.0668(16) Uani 1 d 1 . . .
H7 H 0.3128 0.8617 0.0399 0.080 Uiso 1 calc 1 R . .
C8 C 0.06465(12) 0.80239(13) 0.10955(14) 0.0368(10) Uani 1 d 1 . . .
C9 C 0.02857(12) 0.77340(13) 0.13775(15) 0.0390(10) Uani 1 d 1 . . .
C10 C -0.00100(15) 0.78262(16) 0.15144(18) 0.0561(14) Uani 1 d 1 . . .
H10 H 0.0001 0.8065 0.1415 0.067 Uiso 1 calc 1 R . .
C11 C -0.03196(15) 0.75638(17) 0.17971(19) 0.0606(15) Uani 1 d 1 . . .
H11 H -0.0511 0.7633 0.1891 0.073 Uiso 1 calc 1 R . .
C12 C -0.03556(13) 0.72018(13) 0.19459(15) 0.0412(10) Uani 1 d 1 . . .
C13 C -0.00647(14) 0.71087(15) 0.17983(18) 0.0513(12) Uani 1 d 1 . . .
H13 H -0.0082 0.6865 0.1888 0.062 Uiso 1 calc 1 R . .
C14 C 0.02518(14) 0.73736(15) 0.15192(17) 0.0508(12) Uani 1 d 1 . . .
H14 H 0.0445 0.7306 0.1426 0.061 Uiso 1 calc 1 R . .
C15 C -0.06851(13) 0.69255(14) 0.22661(15) 0.0413(10) Uani 1 d 1 . . .
C16 C -0.08552(14) 0.70740(14) 0.25710(16) 0.0452(11) Uani 1 d 1 . . .
H16 H -0.0774 0.7350 0.2565 0.054 Uiso 1 calc 1 R . .
C17 C -0.11423(13) 0.68260(13) 0.28844(15) 0.0414(10) Uani 1 d 1 . . .
H17 H -0.1252 0.6934 0.3085 0.050 Uiso 1 calc 1 R . .
C18 C -0.12681(12) 0.64111(12) 0.28986(14) 0.0370(9) Uani 1 d 1 . . .
C19 C -0.11094(15) 0.62564(14) 0.25869(17) 0.0506(12) Uani 1 d 1 . . .
H19 H -0.1197 0.5979 0.2587 0.061 Uiso 1 calc 1 R . .
C20 C -0.08230(15) 0.65080(15) 0.22760(17) 0.0539(13) Uani 1 d 1 . . .
H20 H -0.0719 0.6398 0.2069 0.065 Uiso 1 calc 1 R . .
C21 C -0.15664(12) 0.61404(12) 0.32521(13) 0.0331(9) Uani 1 d 1 . . .
C22 C 0.22407(13) 0.70403(13) 0.11683(18) 0.0501(13) Uani 1 d 1 . . .
H22 H 0.1958 0.6889 0.1187 0.060 Uiso 1 calc 1 R . .
C23 C 0.24542(13) 0.68339(13) 0.11402(19) 0.0517(13) Uani 1 d 1 . . .
H23 H 0.2317 0.6551 0.1141 0.062 Uiso 1 calc 1 R . .
C24 C 0.28741(12) 0.70543(12) 0.11109(16) 0.0390(10) Uani 1 d 1 . . .
C25 C 0.30602(13) 0.74783(13) 0.11098(19) 0.0501(13) Uani 1 d 1 . . .
H25 H 0.3342 0.7639 0.1086 0.060 Uiso 1 calc 1 R . .
C26 C 0.28224(13) 0.76543(13) 0.11443(18) 0.0480(12) Uani 1 d 1 . . .
H26 H 0.2951 0.7937 0.1150 0.058 Uiso 1 calc 1 R . .
C27 C 0.31198(12) 0.68486(12) 0.10995(17) 0.0396(10) Uani 1 d 1 . . .
C28 C 0.25734(17) 0.85695(18) 0.1553(2) 0.0698(16) Uani 1 d 1 . . .
H28 H 0.2368 0.8589 0.1403 0.084 Uiso 1 calc 1 R . .
C29 C 0.2940(3) 0.9307(2) 0.1586(4) 0.151(5) Uani 1 d 1 . . .
H29A H 0.3070 0.9398 0.1297 0.226 Uiso 1 calc 1 GR . .
H29B H 0.3106 0.9498 0.1816 0.226 Uiso 1 calc 1 GR . .
H29C H 0.2678 0.9288 0.1580 0.226 Uiso 1 calc 1 GR . .
C30 C 0.3227(3) 0.8887(3) 0.1907(4) 0.156(4) Uani 1 d 1 . . .
H30A H 0.3124 0.8635 0.2069 0.233 Uiso 1 calc 1 GR . .
H30B H 0.3361 0.9111 0.2114 0.233 Uiso 1 calc 1 GR . .
H30C H 0.3417 0.8904 0.1681 0.233 Uiso 1 calc 1 GR . .
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
O1 Co1 O1 177.96(15) 5 15_454
O4 Co1 O1 87.30(12) 18_454 5
O4 Co1 O1 91.21(12) 18_454 15_454
O4 Co1 O1 87.31(12) . 15_454
O4 Co1 O1 91.21(12) . 5
O4 Co1 O4 86.6(2) 18_454 .
O4 Co1 O5 171.06(13) 18_454 18_454
O4 Co1 O5 94.25(16) . 18_454
O4 Co1 O5 171.07(13) . .
O4 Co1 O5 94.24(16) 18_454 .
O5 Co1 O1 97.71(11) 18_454 15_454
O5 Co1 O1 83.79(12) 18_454 5
O5 Co1 O1 97.71(11) . 5
O5 Co1 O1 83.78(12) . 15_454
O5 Co1 O5 86.4(2) . 18_454
O1 Co2 C21 30.08(11) 5 5
O2 Co2 O1 60.36(10) 5 5
O2 Co2 O7 88.93(14) 5 .
O2 Co2 C21 30.28(12) 5 5
O3 Co2 O1 95.69(11) 18_454 5
O3 Co2 O2 92.39(13) 18_454 5
O3 Co2 O7 178.04(15) 18_454 .
O3 Co2 N1 90.44(13) 18_454 .
O3 Co2 C21 94.65(13) 18_454 5
O6 Co2 O1 106.01(11) . 5
O6 Co2 O2 165.11(13) . 5
O6 Co2 O3 95.14(15) . 18_454
O6 Co2 O7 83.25(16) . .
O6 Co2 N1 91.51(13) . .
O6 Co2 C21 135.83(13) . 5
O7 Co2 O1 83.70(12) . 5
O7 Co2 C21 85.75(14) . 5
N1 Co2 O1 160.77(13) . 5
N1 Co2 O2 101.27(13) . 5
N1 Co2 O7 90.73(14) . .
N1 Co2 C21 131.34(14) . 5
Co1 O1 Co2 104.81(11) 8_565 5
C21 O1 Co1 146.2(3) . 8_565
C21 O1 Co2 88.4(2) . 5
C21 O2 Co2 91.1(2) . 5
C8 O3 Co2 126.8(3) . 18_454
C8 O4 Co1 143.2(3) . .
C1 O5 Co1 139.2(3) . .
C1 O6 Co2 129.6(3) . .
C28 O7 Co2 115.5(4) . .
C22 N1 Co2 121.1(3) . .
C26 N1 Co2 121.4(3) . .
C26 N1 C22 117.5(3) . .
C27 N2 C27 115.0(4) 2_665 .
C28 N3 C29 122.0(6) . .
C28 N3 C30 119.5(7) . .
C30 N3 C29 118.2(7) . .
O5 C1 O6 126.2(4) . .
O5 C1 C2 118.6(4) . .
O6 C1 C2 115.2(4) . .
C3 C2 C1 120.5(4) . .
C3 C2 C7 119.4(4) . .
C7 C2 C1 120.1(4) . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.8(5) . .
C4 C3 H3 119.6 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.2(6) . .
C5 C4 H4 119.9 . .
C4 C5 C5 121.2(7) . 11_554
C4 C5 C6 118.5(4) . .
C6 C5 C5 120.1(6) . 11_554
C5 C6 H6 119.6 . .
C7 C6 C5 120.8(5) . .
C7 C6 H6 119.6 . .
C2 C7 H7 119.9 . .
C6 C7 C2 120.1(5) . .
C6 C7 H7 119.9 . .
O3 C8 C9 118.4(4) . .
O4 C8 O3 125.8(4) . .
O4 C8 C9 115.8(4) . .
C10 C9 C8 121.9(4) . .
C14 C9 C8 119.6(4) . .
C14 C9 C10 118.4(4) . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.8(4) . .
C11 C10 H10 120.1 . .
C10 C11 H11 118.8 . .
C10 C11 C12 122.4(4) . .
C12 C11 H11 118.8 . .
C11 C12 C13 117.2(4) . .
C11 C12 C15 122.0(4) . .
C13 C12 C15 120.8(4) . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.9(4) . .
C14 C13 H13 119.6 . .
C9 C14 C13 121.2(4) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C16 C15 C12 121.5(4) . .
C16 C15 C20 117.5(4) . .
C20 C15 C12 120.9(4) . .
C15 C16 H16 119.0 . .
C17 C16 C15 122.0(4) . .
C17 C16 H16 119.0 . .
C16 C17 H17 120.1 . .
C16 C17 C18 119.8(4) . .
C18 C17 H17 120.1 . .
C17 C18 C21 120.4(4) . .
C19 C18 C17 118.8(4) . .
C19 C18 C21 120.8(4) . .
C18 C19 H19 119.6 . .
C20 C19 C18 120.7(4) . .
C20 C19 H19 119.6 . .
C15 C20 H20 119.4 . .
C19 C20 C15 121.2(4) . .
C19 C20 H20 119.4 . .
O1 C21 Co2 61.50(19) . 5
O1 C21 O2 120.2(3) . .
O1 C21 C18 120.9(4) . .
O2 C21 Co2 58.7(2) . 5
O2 C21 C18 118.9(4) . .
C18 C21 Co2 177.3(3) . 5
N1 C22 H22 118.4 . .
N1 C22 C23 123.2(4) . .
C23 C22 H22 118.4 . .
C22 C23 H23 120.5 . .
C24 C23 C22 119.0(4) . .
C24 C23 H23 120.5 . .
C23 C24 C25 117.6(4) . .
C23 C24 C27 121.3(4) . .
C25 C24 C27 121.1(4) . .
C24 C25 H25 120.5 . .
C26 C25 C24 119.0(4) . .
C26 C25 H25 120.5 . .
N1 C26 C25 123.7(4) . .
N1 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
N2 C27 N2 125.0(4) 3_565 .
N2 C27 C24 117.7(3) 3_565 .
N2 C27 C24 117.3(3) . .
O7 C28 N3 123.9(6) . .
O7 C28 H28 118.1 . .
N3 C28 H28 118.1 . .
N3 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
N3 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.178(3) 5
Co1 O1 2.178(3) 15_454
Co1 O4 2.020(3) .
Co1 O4 2.020(3) 18_454
Co1 O5 2.067(3) 18_454
Co1 O5 2.067(3) .
Co2 O1 2.191(3) 5
Co2 O2 2.129(3) 5
Co2 O3 2.056(3) 18_454
Co2 O6 2.011(3) .
Co2 O7 2.175(3) .
Co2 N1 2.106(3) .
Co2 C21 2.492(4) 5
O1 Co1 2.178(3) 8_565
O1 Co2 2.191(3) 5
O1 C21 1.250(5) .
O2 Co2 2.129(3) 5
O2 C21 1.257(5) .
O3 Co2 2.056(3) 18_454
O3 C8 1.259(5) .
O4 C8 1.233(5) .
O5 C1 1.227(5) .
O6 C1 1.254(5) .
O7 C28 1.269(7) .
N1 C22 1.331(5) .
N1 C26 1.325(5) .
N2 C27 1.332(5) 2_665
N2 C27 1.337(5) .
N3 C28 1.297(7) .
N3 C29 1.472(10) .
N3 C30 1.463(10) .
C1 C2 1.514(6) .
C2 C3 1.360(7) .
C2 C7 1.386(7) .
C3 H3 0.9300 .
C3 C4 1.395(7) .
C4 H4 0.9300 .
C4 C5 1.385(8) .
C5 C5 1.494(9) 11_554
C5 C6 1.388(8) .
C6 H6 0.9300 .
C6 C7 1.380(7) .
C7 H7 0.9300 .
C8 C9 1.507(5) .
C9 C10 1.391(6) .
C9 C14 1.372(6) .
C10 H10 0.9300 .
C10 C11 1.377(6) .
C11 H11 0.9300 .
C11 C12 1.381(7) .
C12 C13 1.386(6) .
C12 C15 1.498(6) .
C13 H13 0.9300 .
C13 C14 1.387(6) .
C14 H14 0.9300 .
C15 C16 1.381(6) .
C15 C20 1.397(7) .
C16 H16 0.9300 .
C16 C17 1.379(6) .
C17 H17 0.9300 .
C17 C18 1.398(6) .
C18 C19 1.381(6) .
C18 C21 1.504(5) .
C19 H19 0.9300 .
C19 C20 1.377(6) .
C20 H20 0.9300 .
C21 Co2 2.492(4) 5
C22 H22 0.9300 .
C22 C23 1.382(6) .
C23 H23 0.9300 .
C23 C24 1.382(6) .
C24 C25 1.396(6) .
C24 C27 1.485(6) .
C25 H25 0.9300 .
C25 C26 1.367(6) .
C26 H26 0.9300 .
C27 N2 1.332(5) 3_565
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
