#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503207.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_4503207
loop_
_publ_author_name
'Qi, Yan'
'Luo, Feng'
'Che, Yunxia'
'Zheng, Jimin'
_publ_section_title
;
 Hydrothermal Synthesis of Metal−Organic Frameworks Based on
 Aromatic Polycarboxylate and Flexible Bis(imidazole) Ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              606
_journal_paper_doi               10.1021/cg700758c
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C120 H116 Co6 N24 O34'
_chemical_formula_weight         2791.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.178(3)
_cell_length_b                   10.118(2)
_cell_length_c                   20.936(4)
_cell_measurement_reflns_used    17493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.01
_cell_volume                     2959.6(11)
_computing_cell_refinement       'RAXIS-RAPID Auto'
_computing_data_collection       'RAXIS-RAPID Auto'
_computing_data_reduction        'RAXIS-RAPID Auto'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27564
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+1.2052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                4234
_reflns_number_total             6748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700758c-file001.cif
_cod_data_source_block           shelxl
_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 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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_cell_volume        2959.6(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
H7A H -0.015(3) 0.735(4) 0.4878(19) 0.035(13) Uiso 1 1 d D . .
H7B H -0.097(4) 0.744(6) 0.509(3) 0.10(2) Uiso 1 1 d D . .
O3 O 0.4096(2) 0.9233(2) 0.28623(13) 0.0514(7) Uani 1 1 d . . .
C8 C 0.3586(3) 0.9267(3) 0.32819(18) 0.0410(9) Uani 1 1 d . . .
O4 O 0.3282(2) 1.0352(2) 0.34878(13) 0.0485(7) Uani 1 1 d . . .
Co1 Co 0.39484(4) 0.18389(4) 0.31098(2) 0.03210(14) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.5000 0.03715(19) Uani 1 2 d S . .
N2 N 0.3403(2) 0.1486(3) 0.10992(12) 0.0332(6) Uani 1 1 d . . .
O1 O 0.32573(17) 0.32733(18) 0.35069(11) 0.0318(5) Uani 1 1 d . . .
O2 O 0.43817(18) 0.4304(2) 0.31009(11) 0.0334(5) Uani 1 1 d . . .
N1 N 0.3665(2) 0.1999(2) 0.21327(12) 0.0307(6) Uani 1 1 d . . .
O5 O 0.1051(2) 0.7902(3) 0.46551(12) 0.0539(8) Uani 1 1 d . . .
O6 O 0.12745(18) 0.5725(2) 0.47989(12) 0.0431(6) Uani 1 1 d . . .
O7 O -0.0626(3) 0.6951(3) 0.49260(15) 0.0575(9) Uani 1 1 d D . .
C6 C 0.3673(2) 0.6807(3) 0.34075(14) 0.0282(7) Uani 1 1 d . . .
H6 H 0.4166 0.6804 0.3166 0.034 Uiso 1 1 calc R . .
C7 C 0.3702(2) 0.4332(3) 0.33946(15) 0.0259(7) Uani 1 1 d . . .
N6 N 1.0447(2) -0.0179(3) 0.10236(14) 0.0389(7) Uani 1 1 d . . .
C1 C 0.3330(2) 0.5618(3) 0.36114(14) 0.0245(7) Uani 1 1 d . . .
N3 N 0.5316(2) 0.1604(2) 0.35394(13) 0.0342(7) Uani 1 1 d . . .
N4 N 0.6873(2) 0.1899(3) 0.37902(13) 0.0346(7) Uani 1 1 d . . .
N5 N 1.0479(2) -0.0800(3) 0.20393(14) 0.0380(7) Uani 1 1 d . . .
C18 C 0.5677(3) 0.0848(3) 0.40768(16) 0.0378(9) Uani 1 1 d . . .
H18 H 0.5315 0.0295 0.4295 0.045 Uiso 1 1 calc R . .
C24 C 0.9540(3) -0.0466(3) 0.29090(16) 0.0347(8) Uani 1 1 d . . .
C2 C 0.2614(2) 0.5642(3) 0.39875(14) 0.0261(7) Uani 1 1 d . . .
H2 H 0.2383 0.4849 0.4124 0.031 Uiso 1 1 calc R . .
C12 C 0.3080(3) 0.2748(3) 0.11465(19) 0.0519(11) Uani 1 1 d . . .
H12 H 0.2796 0.3289 0.0808 0.062 Uiso 1 1 calc R . .
C4 C 0.2574(3) 0.8001(3) 0.39486(15) 0.0344(8) Uani 1 1 d . . .
H4 H 0.2326 0.8800 0.4064 0.041 Uiso 1 1 calc R . .
C15 C 0.4729(3) 0.1304(3) 0.00183(16) 0.0365(8) Uani 1 1 d . . .
H15 H 0.4554 0.2188 0.0029 0.044 Uiso 1 1 calc R . .
C10 C 0.3737(3) 0.1080(3) 0.17014(16) 0.0344(8) Uani 1 1 d . . .
H10 H 0.3991 0.0244 0.1804 0.041 Uiso 1 1 calc R . .
C16 C 0.4472(3) -0.0956(3) 0.02387(15) 0.0367(8) Uani 1 1 d . . .
H16 H 0.4119 -0.1612 0.0401 0.044 Uiso 1 1 calc R . .
C3 C 0.2236(2) 0.6827(3) 0.41638(14) 0.0300(7) Uani 1 1 d . . .
C14 C 0.4186(2) 0.0343(3) 0.02605(15) 0.0310(7) Uani 1 1 d . . .
C17 C 0.6069(3) 0.2216(3) 0.33837(16) 0.0346(8) Uani 1 1 d . . .
H17 H 0.6043 0.2795 0.3036 0.041 Uiso 1 1 calc R . .
C5 C 0.3280(3) 0.7999(3) 0.35633(15) 0.0326(8) Uani 1 1 d . . .
C29 C 1.0094(3) -0.1003(4) 0.14132(16) 0.0391(8) Uani 1 1 d . . .
H29 H 0.9635 -0.1644 0.1272 0.047 Uiso 1 1 calc R . .
C19 C 0.6630(3) 0.1032(3) 0.42370(17) 0.0388(9) Uani 1 1 d . . .
H19 H 0.7039 0.0648 0.4581 0.047 Uiso 1 1 calc R . .
C9 C 0.1459(3) 0.6828(4) 0.45661(16) 0.0396(9) Uani 1 1 d . . .
C27 C 1.0158(3) -0.1412(4) 0.26020(17) 0.0414(9) Uani 1 1 d . . .
H27A H 1.0711 -0.1663 0.2919 0.050 Uiso 1 1 calc R . .
H27B H 0.9796 -0.2206 0.2466 0.050 Uiso 1 1 calc R . .
C26 C 0.8304(3) 0.1165(4) 0.28041(17) 0.0449(9) Uani 1 1 d . . .
H26 H 0.7847 0.1668 0.2539 0.054 Uiso 1 1 calc R . .
C21 C 0.8424(3) 0.1330(3) 0.34661(17) 0.0368(8) Uani 1 1 d . . .
C23 C 0.9660(3) -0.0319(4) 0.35710(18) 0.0503(11) Uani 1 1 d . . .
H23 H 1.0117 -0.0822 0.3836 0.060 Uiso 1 1 calc R . .
C13 C 0.3279(3) 0.0685(4) 0.05017(18) 0.0459(10) Uani 1 1 d . . .
H13A H 0.2864 0.1164 0.0163 0.055 Uiso 1 1 calc R . .
H13B H 0.2955 -0.0129 0.0579 0.055 Uiso 1 1 calc R . .
C25 C 0.8843(3) 0.0276(4) 0.25282(17) 0.0449(9) Uani 1 1 d . . .
H25 H 0.8738 0.0171 0.2080 0.054 Uiso 1 1 calc R . .
C30 C 1.1088(3) 0.0588(4) 0.14284(18) 0.0405(9) Uani 1 1 d . . .
H30 H 1.1451 0.1265 0.1293 0.049 Uiso 1 1 calc R . .
C22 C 0.9102(3) 0.0578(4) 0.38467(18) 0.0511(11) Uani 1 1 d . . .
H22 H 0.9191 0.0668 0.4295 0.061 Uiso 1 1 calc R . .
C20 C 0.7843(3) 0.2359(4) 0.37470(19) 0.0431(9) Uani 1 1 d . . .
H20A H 0.8170 0.2598 0.4177 0.052 Uiso 1 1 calc R . .
H20B H 0.7799 0.3146 0.3479 0.052 Uiso 1 1 calc R . .
C28 C 1.1115(3) 0.0222(4) 0.20513(18) 0.0432(9) Uani 1 1 d . . .
H28 H 1.1491 0.0589 0.2415 0.052 Uiso 1 1 calc R . .
C11 C 0.3254(3) 0.3051(3) 0.17815(18) 0.0537(12) Uani 1 1 d . . .
H11 H 0.3115 0.3859 0.1956 0.064 Uiso 1 1 calc R . .
O9 O 0.1944(3) 0.2144(4) 0.4203(2) 0.0666(18) Uani 0.675(7) 1 d PU A 1
O8 O 0.1638(6) 0.0865(6) 0.4732(3) 0.082(2) Uani 0.50 1 d P . .
O9' O 0.1792(6) 0.1694(7) 0.3524(4) 0.043(3) Uani 0.325(7) 1 d PU A 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'
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
O3 C8 O4 122.5(3) . .
O3 C8 C5 120.0(3) . .
O4 C8 C5 117.6(4) . .
C8 O4 Co1 107.6(3) . 1_565
N3 Co1 O1 113.71(10) . .
N3 Co1 O4 102.58(11) . 1_545
O1 Co1 O4 94.76(10) . 1_545
N3 Co1 N1 118.21(12) . .
O1 Co1 N1 109.50(10) . .
O4 Co1 N1 115.63(11) 1_545 .
O6 Co2 O6 180.0 . 3_566
O6 Co2 N6 93.10(11) . 4_466
O6 Co2 N6 86.90(11) 3_566 4_466
O6 Co2 N6 86.90(11) . 2_655
O6 Co2 N6 93.10(11) 3_566 2_655
N6 Co2 N6 180.0 4_466 2_655
O6 Co2 O7 88.63(14) . 3_566
O6 Co2 O7 91.37(14) 3_566 3_566
N6 Co2 O7 87.56(11) 4_466 3_566
N6 Co2 O7 92.44(11) 2_655 3_566
O6 Co2 O7 91.37(14) . .
O6 Co2 O7 88.63(14) 3_566 .
N6 Co2 O7 92.44(11) 4_466 .
N6 Co2 O7 87.56(11) 2_655 .
O7 Co2 O7 180.000(1) 3_566 .
C10 N2 C12 106.8(3) . .
C10 N2 C13 127.2(3) . .
C12 N2 C13 125.5(3) . .
C7 O1 Co1 103.7(2) . .
C10 N1 C11 104.9(3) . .
C10 N1 Co1 127.9(2) . .
C11 N1 Co1 126.8(2) . .
C9 O6 Co2 129.8(2) . .
Co2 O7 H7A 97(3) . .
Co2 O7 H7B 142(4) . .
H7A O7 H7B 109(5) . .
C5 C6 C1 120.2(3) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O2 C7 O1 121.6(3) . .
O2 C7 C1 121.1(3) . .
O1 C7 C1 117.2(3) . .
C29 N6 C30 104.8(3) . .
C29 N6 Co2 126.4(2) . 2_645
C30 N6 Co2 128.6(2) . 2_645
C2 C1 C6 119.1(3) . .
C2 C1 C7 121.0(3) . .
C6 C1 C7 119.8(3) . .
C17 N3 C18 105.0(3) . .
C17 N3 Co1 126.3(2) . .
C18 N3 Co1 128.6(3) . .
C17 N4 C19 107.5(3) . .
C17 N4 C20 126.1(3) . .
C19 N4 C20 126.4(3) . .
C29 N5 C28 106.9(3) . .
C29 N5 C27 125.8(3) . .
C28 N5 C27 126.6(3) . .
C19 C18 N3 110.0(3) . .
C19 C18 H18 125.0 . .
N3 C18 H18 125.0 . .
C23 C24 C25 118.4(3) . .
C23 C24 C27 121.0(3) . .
C25 C24 C27 120.5(3) . .
C1 C2 C3 121.2(3) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C11 C12 N2 106.1(3) . .
C11 C12 H12 127.0 . .
N2 C12 H12 127.0 . .
C3 C4 C5 120.8(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C16 C15 C14 120.4(3) 3_655 .
C16 C15 H15 119.8 3_655 .
C14 C15 H15 119.8 . .
N1 C10 N2 112.1(3) . .
N1 C10 H10 124.0 . .
N2 C10 H10 124.0 . .
C14 C16 C15 121.5(3) . 3_655
C14 C16 H16 119.2 . .
C15 C16 H16 119.2 3_655 .
C4 C3 C2 118.9(3) . .
C4 C3 C9 120.8(3) . .
C2 C3 C9 120.3(3) . .
C16 C14 C15 118.1(3) . .
C16 C14 C13 120.4(3) . .
C15 C14 C13 121.4(3) . .
N3 C17 N4 111.5(3) . .
N3 C17 H17 124.3 . .
N4 C17 H17 124.3 . .
C4 C5 C6 119.7(3) . .
C4 C5 C8 120.7(3) . .
C6 C5 C8 119.6(3) . .
N6 C29 N5 111.7(3) . .
N6 C29 H29 124.1 . .
N5 C29 H29 124.1 . .
C18 C19 N4 106.1(3) . .
C18 C19 H19 127.0 . .
N4 C19 H19 127.0 . .
O5 C9 O6 125.1(4) . .
O5 C9 C3 119.0(3) . .
O6 C9 C3 116.0(3) . .
N5 C27 C24 110.8(3) . .
N5 C27 H27A 109.5 . .
C24 C27 H27A 109.5 . .
N5 C27 H27B 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C25 C26 C21 121.4(3) . .
C25 C26 H26 119.3 . .
C21 C26 H26 119.3 . .
C22 C21 C26 118.2(3) . .
C22 C21 C20 122.2(3) . .
C26 C21 C20 119.6(3) . .
C24 C23 C22 120.5(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
N2 C13 C14 115.3(3) . .
N2 C13 H13A 108.5 . .
C14 C13 H13A 108.5 . .
N2 C13 H13B 108.5 . .
C14 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C28 C30 N6 110.4(3) . .
C28 C30 H30 124.8 . .
N6 C30 H30 124.8 . .
C21 C22 C23 120.9(3) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
N4 C20 C21 112.6(3) . .
N4 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
N4 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
C30 C28 N5 106.2(3) . .
C30 C28 H28 126.9 . .
N5 C28 H28 126.9 . .
C12 C11 N1 110.1(3) . .
C12 C11 H11 125.0 . .
N1 C11 H11 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C8 1.229(5) .
C8 O4 1.280(4) .
C8 C5 1.506(4) .
O4 Co1 2.009(3) 1_565
Co1 N3 2.009(3) .
Co1 O1 2.009(2) .
Co1 O4 2.009(3) 1_545
Co1 N1 2.023(3) .
Co2 O6 2.059(3) .
Co2 O6 2.059(3) 3_566
Co2 N6 2.137(3) 4_466
Co2 N6 2.137(3) 2_655
Co2 O7 2.159(3) 3_566
Co2 O7 2.159(3) .
N2 C10 1.334(4) .
N2 C12 1.367(4) .
N2 C13 1.475(4) .
O1 C7 1.285(4) .
O2 C7 1.228(4) .
N1 C10 1.312(4) .
N1 C11 1.367(4) .
O5 C9 1.260(4) .
O6 C9 1.263(4) .
O7 H7A 0.81(4) .
O7 H7B 0.82(6) .
C6 C5 1.390(4) .
C6 C1 1.392(4) .
C6 H6 0.9300 .
C7 C1 1.503(4) .
N6 C29 1.323(4) .
N6 C30 1.373(4) .
N6 Co2 2.137(3) 2_645
C1 C2 1.386(5) .
N3 C17 1.321(5) .
N3 C18 1.384(4) .
N4 C17 1.341(4) .
N4 C19 1.368(4) .
N4 C20 1.469(5) .
N5 C29 1.347(4) .
N5 C28 1.369(5) .
N5 C27 1.470(4) .
C18 C19 1.349(5) .
C18 H18 0.9300 .
C24 C23 1.375(5) .
C24 C25 1.381(5) .
C24 C27 1.513(5) .
C2 C3 1.389(4) .
C2 H2 0.9300 .
C12 C11 1.346(5) .
C12 H12 0.9300 .
C4 C3 1.385(4) .
C4 C5 1.388(5) .
C4 H4 0.9300 .
C15 C16 1.379(5) 3_655
C15 C14 1.389(5) .
C15 H15 0.9300 .
C10 H10 0.9300 .
C16 C14 1.378(5) .
C16 C15 1.379(5) 3_655
C16 H16 0.9300 .
C3 C9 1.495(5) .
C14 C13 1.500(5) .
C17 H17 0.9300 .
C29 H29 0.9300 .
C19 H19 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C26 C25 1.370(5) .
C26 C21 1.378(5) .
C26 H26 0.9300 .
C21 C22 1.371(5) .
C21 C20 1.508(5) .
C23 C22 1.392(5) .
C23 H23 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C25 H25 0.9300 .
C30 C28 1.350(5) .
C30 H30 0.9300 .
C22 H22 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C28 H28 0.9300 .
C11 H11 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 C8 O4 Co1 -8.5(5) . 1_565
C5 C8 O4 Co1 172.8(3) . 1_565
N3 Co1 O1 C7 64.6(2) . .
O4 Co1 O1 C7 170.6(2) 1_545 .
N1 Co1 O1 C7 -70.1(2) . .
N3 Co1 N1 C10 69.1(3) . .
O1 Co1 N1 C10 -158.5(3) . .
O4 Co1 N1 C10 -53.0(3) 1_545 .
N3 Co1 N1 C11 -118.9(3) . .
O1 Co1 N1 C11 13.5(4) . .
O4 Co1 N1 C11 119.0(3) 1_545 .
O6 Co2 O6 C9 59(54) 3_566 .
N6 Co2 O6 C9 -107.6(3) 4_466 .
N6 Co2 O6 C9 72.4(3) 2_655 .
O7 Co2 O6 C9 164.9(3) 3_566 .
O7 Co2 O6 C9 -15.1(3) . .
Co1 O1 C7 O2 0.3(4) . .
Co1 O1 C7 C1 177.6(2) . .
C5 C6 C1 C2 -2.0(5) . .
C5 C6 C1 C7 175.0(3) . .
O2 C7 C1 C2 -174.8(3) . .
O1 C7 C1 C2 7.9(4) . .
O2 C7 C1 C6 8.3(5) . .
O1 C7 C1 C6 -169.0(3) . .
O1 Co1 N3 C17 -89.7(3) . .
O4 Co1 N3 C17 169.3(3) 1_545 .
N1 Co1 N3 C17 40.8(3) . .
O1 Co1 N3 C18 86.0(3) . .
O4 Co1 N3 C18 -15.0(3) 1_545 .
N1 Co1 N3 C18 -143.5(3) . .
C17 N3 C18 C19 0.7(4) . .
Co1 N3 C18 C19 -175.7(2) . .
C6 C1 C2 C3 0.0(5) . .
C7 C1 C2 C3 -177.0(3) . .
C10 N2 C12 C11 1.1(5) . .
C13 N2 C12 C11 173.7(4) . .
C11 N1 C10 N2 0.4(4) . .
Co1 N1 C10 N2 173.8(2) . .
C12 N2 C10 N1 -1.0(4) . .
C13 N2 C10 N1 -173.4(3) . .
C5 C4 C3 C2 0.0(5) . .
C5 C4 C3 C9 -178.6(3) . .
C1 C2 C3 C4 1.0(5) . .
C1 C2 C3 C9 179.6(3) . .
C15 C16 C14 C15 -0.3(6) 3_655 .
C15 C16 C14 C13 175.9(3) 3_655 .
C16 C15 C14 C16 0.3(5) 3_655 .
C16 C15 C14 C13 -175.9(3) 3_655 .
C18 N3 C17 N4 -0.3(3) . .
Co1 N3 C17 N4 176.2(2) . .
C19 N4 C17 N3 -0.1(4) . .
C20 N4 C17 N3 177.7(3) . .
C3 C4 C5 C6 -2.0(5) . .
C3 C4 C5 C8 174.6(3) . .
C1 C6 C5 C4 3.0(5) . .
C1 C6 C5 C8 -173.7(3) . .
O3 C8 C5 C4 -168.5(3) . .
O4 C8 C5 C4 10.3(5) . .
O3 C8 C5 C6 8.1(5) . .
O4 C8 C5 C6 -173.1(3) . .
C30 N6 C29 N5 -0.3(4) . .
Co2 N6 C29 N5 -175.2(2) 2_645 .
C28 N5 C29 N6 0.3(4) . .
C27 N5 C29 N6 171.2(3) . .
N3 C18 C19 N4 -0.8(4) . .
C17 N4 C19 C18 0.6(4) . .
C20 N4 C19 C18 -177.3(3) . .
Co2 O6 C9 O5 32.1(5) . .
Co2 O6 C9 C3 -148.7(2) . .
C4 C3 C9 O5 6.8(5) . .
C2 C3 C9 O5 -171.7(3) . .
C4 C3 C9 O6 -172.4(3) . .
C2 C3 C9 O6 9.1(5) . .
C29 N5 C27 C24 -100.2(4) . .
C28 N5 C27 C24 68.9(5) . .
C23 C24 C27 N5 -136.1(4) . .
C25 C24 C27 N5 43.7(5) . .
C25 C26 C21 C22 0.0(6) . .
C25 C26 C21 C20 177.5(4) . .
C25 C24 C23 C22 -1.3(6) . .
C27 C24 C23 C22 178.5(4) . .
C10 N2 C13 C14 -74.1(5) . .
C12 N2 C13 C14 114.9(4) . .
C16 C14 C13 N2 116.0(4) . .
C15 C14 C13 N2 -67.8(5) . .
C21 C26 C25 C24 -1.3(6) . .
C23 C24 C25 C26 1.9(6) . .
C27 C24 C25 C26 -177.9(4) . .
C29 N6 C30 C28 0.1(4) . .
Co2 N6 C30 C28 174.9(3) 2_645 .
C26 C21 C22 C23 0.6(6) . .
C20 C21 C22 C23 -176.8(4) . .
C24 C23 C22 C21 0.1(7) . .
C17 N4 C20 C21 -101.9(4) . .
C19 N4 C20 C21 75.6(4) . .
C22 C21 C20 N4 -101.5(4) . .
C26 C21 C20 N4 81.2(4) . .
N6 C30 C28 N5 0.1(4) . .
C29 N5 C28 C30 -0.2(4) . .
C27 N5 C28 C30 -171.0(3) . .
N2 C12 C11 N1 -1.0(5) . .
C10 N1 C11 C12 0.4(5) . .
Co1 N1 C11 C12 -173.1(3) . .
