#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108497.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_7108497
loop_
_publ_author_name
'Yumi Yakiyama'
'Akira Ueda'
'Yasushi Morita'
'Masaki Kawano'
_publ_section_title
;
 Crystal surface mediated structure transformation of a kinetic framework
 composed of multi-interactive ligand TPHAP and Co(II)
;
_journal_name_full               Chem.Commun.
_journal_page_first              10651
_journal_paper_doi               10.1039/c2cc35078e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C35.25 H24 Co N11.75 O9.75'
_chemical_formula_weight         827.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.872(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6756(3)
_cell_length_b                   21.2490(3)
_cell_length_c                   15.3455(3)
_cell_measurement_reflns_used    61451
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      0.66
_cell_volume                     4012.3(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         'undulator light in KEK PF-NW2A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60523
_diffrn_reflns_theta_full        31.30
_diffrn_reflns_theta_max         31.30
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1691
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         13657
_refine_ls_number_restraints     832
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                7919
_reflns_number_total             13657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35078e.txt
_cod_data_source_block           TPHAP-Co-Therm-2
_cod_original_cell_volume        4012.3(1)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7108497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.10382(3) 0.165723(16) 0.85764(2) 0.03143(13) Uani 1 1 d . . .
N1N N -0.2745(3) 0.23413(14) 0.7916(2) 0.0565(7) Uani 1 1 d . . .
O1N O -0.3570(3) 0.26578(17) 0.7574(2) 0.0905(10) Uani 1 1 d . . .
O2N O -0.2347(2) 0.21108(11) 0.87673(15) 0.0530(6) Uani 1 1 d . . .
O3N O -0.22175(18) 0.22139(10) 0.74249(13) 0.0476(5) Uani 1 1 d . . .
C1M C -0.3131(4) 0.0804(2) 0.7845(4) 0.0850(14) Uani 1 1 d . . .
H1MA H -0.3380 0.0372 0.7643 0.127 Uiso 1 1 calc R . .
H1MB H -0.3538 0.1094 0.7313 0.127 Uiso 1 1 calc R . .
H1MC H -0.3252 0.0914 0.8410 0.127 Uiso 1 1 calc R . .
O1M O -0.20312(16) 0.08477(10) 0.80827(13) 0.0412(4) Uani 1 1 d . . .
N1 N -0.02367(18) 0.13262(10) 0.77608(14) 0.0329(5) Uani 1 1 d . . .
N2 N -0.0336(2) 0.12455(10) -0.00409(14) 0.0379(5) Uani 1 1 d . . .
N3 N 0.5047(2) -0.25228(10) 0.59718(14) 0.0356(5) Uani 1 1 d . . .
N4 N 0.17041(19) 0.00975(10) 0.61961(14) 0.0336(5) Uani 1 1 d . . .
N5 N 0.05624(19) 0.08259(10) 0.49531(14) 0.0330(5) Uani 1 1 d . . .
N6 N 0.05104(19) 0.07915(10) 0.34048(14) 0.0338(5) Uani 1 1 d . . .
N7 N 0.16226(19) 0.00343(10) 0.30592(14) 0.0327(5) Uani 1 1 d . . .
N8 N 0.27066(19) -0.06842(10) 0.42546(14) 0.0324(5) Uani 1 1 d . . .
N9 N 0.2731(2) -0.06614(10) 0.58439(15) 0.0364(5) Uani 1 1 d . . .
C1 C 0.0588(2) 0.08455(12) 0.65194(17) 0.0321(5) Uani 1 1 d . . .
C2 C -0.0196(2) 0.13079(13) 0.62129(17) 0.0353(6) Uani 1 1 d . . .
H2A H -0.0461 0.1472 0.5575 0.042 Uiso 1 1 calc R . .
C3 C -0.0597(2) 0.15321(13) 0.68407(17) 0.0348(6) Uani 1 1 d . . .
H3A H -0.1149 0.1844 0.6614 0.042 Uiso 1 1 calc R . .
C4 C 0.0970(3) 0.06282(15) 0.74710(19) 0.0422(7) Uani 1 1 d . . .
H4A H 0.1519 0.0314 0.7711 0.051 Uiso 1 1 calc R . .
C5 C 0.0536(3) 0.08771(15) 0.80560(18) 0.0432(7) Uani 1 1 d . . .
H5A H 0.0796 0.0724 0.8700 0.052 Uiso 1 1 calc R . .
C6 C 0.0993(2) 0.05715(12) 0.58387(16) 0.0323(5) Uani 1 1 d . . .
C7 C 0.0474(2) 0.07569(11) 0.18385(17) 0.0344(6) Uani 1 1 d . . .
C8 C 0.1200(3) 0.08455(18) 0.1401(2) 0.0363(9) Uani 0.737(6) 1 d P A 1
H8A H 0.1947 0.0736 0.1732 0.044 Uiso 0.737(6) 1 calc PR A 1
C9 C 0.0765(3) 0.10983(17) 0.0473(2) 0.0345(9) Uani 0.737(6) 1 d P A 1
H9A H 0.1235 0.1174 0.0176 0.041 Uiso 0.737(6) 1 calc PR A 1
C10 C -0.0548(4) 0.0932(3) 0.1349(3) 0.0498(12) Uani 0.737(6) 1 d P A 1
H10A H -0.1030 0.0904 0.1644 0.060 Uiso 0.737(6) 1 calc PR A 1
C11 C -0.0927(4) 0.1158(3) 0.0410(3) 0.0450(11) Uani 0.737(6) 1 d P A 1
H11A H -0.1679 0.1255 0.0075 0.054 Uiso 0.737(6) 1 calc PR A 1
C8* C 0.0517(10) 0.0445(5) 0.1075(7) 0.043(3) Uani 0.263(6) 1 d P A 2
H8*A H 0.0875 0.0049 0.1185 0.051 Uiso 0.263(6) 1 calc PR A 2
C9* C 0.0048(10) 0.0693(5) 0.0143(6) 0.040(3) Uani 0.263(6) 1 d P A 2
H9*A H 0.0014 0.0438 -0.0378 0.048 Uiso 0.263(6) 1 calc PR A 2
C10* C -0.0277(10) 0.1296(6) 0.1565(7) 0.037(3) Uani 0.263(6) 1 d P A 2
H10B H -0.0454 0.1493 0.2034 0.044 Uiso 0.263(6) 1 calc PR A 2
C11* C -0.0726(10) 0.1514(6) 0.0617(8) 0.035(3) Uani 0.263(6) 1 d P A 2
H11B H -0.1272 0.1830 0.0406 0.042 Uiso 0.263(6) 1 calc PR A 2
C12 C 0.0909(2) 0.05124(12) 0.28507(16) 0.0330(5) Uani 1 1 d . A .
C13 C 0.3725(2) -0.14473(12) 0.54478(17) 0.0336(5) Uani 1 1 d . . .
C14 C 0.4272(4) -0.16355(15) 0.6410(2) 0.0610(11) Uani 1 1 d . . .
H14A H 0.4207 -0.1399 0.6908 0.073 Uiso 1 1 calc R . .
C15 C 0.4905(4) -0.21671(16) 0.6631(2) 0.0657(11) Uani 1 1 d . . .
H15A H 0.5265 -0.2291 0.7291 0.079 Uiso 1 1 calc R . .
C16 C 0.3893(2) -0.17946(13) 0.47686(17) 0.0382(6) Uani 1 1 d . . .
H16A H 0.3565 -0.1671 0.4107 0.046 Uiso 1 1 calc R . .
C17 C 0.4542(2) -0.23245(13) 0.50579(16) 0.0361(6) Uani 1 1 d . . .
H17A H 0.4635 -0.2562 0.4575 0.043 Uiso 1 1 calc R . .
C18 C 0.3005(2) -0.08881(12) 0.51662(16) 0.0322(5) Uani 1 1 d . . .
C19 C 0.2042(2) -0.01659(12) 0.55688(17) 0.0320(5) Uani 1 1 d . . .
C20 C 0.0909(2) 0.05742(12) 0.43285(16) 0.0312(5) Uani 1 1 d . . .
C21 C 0.1659(2) 0.00775(11) 0.46244(16) 0.0305(5) Uani 1 1 d . . .
C22 C 0.2013(2) -0.01921(11) 0.39787(16) 0.0309(5) Uani 1 1 d . . .
C1C C 0.2000(12) -0.2623(7) 0.6444(10) 0.095(4) Uani 0.363(6) 1 d PDU B 1
C2C C 0.2710(12) -0.2861(7) 0.7255(10) 0.094(5) Uani 0.363(6) 1 d PDU B 1
H2CA H 0.3260 -0.3125 0.7234 0.113 Uiso 0.363(6) 1 calc PR B 1
C3C C 0.2713(15) -0.2746(9) 0.8209(12) 0.115(6) Uani 0.363(6) 1 d PDU B 1
H3CA H 0.3241 -0.2914 0.8802 0.138 Uiso 0.363(6) 1 calc PR B 1
C4C C 0.1858(16) -0.2365(11) 0.8139(12) 0.134(6) Uani 0.363(6) 1 d PDU B 1
H4CA H 0.1800 -0.2264 0.8719 0.161 Uiso 0.363(6) 1 calc PR B 1
C5C C 0.1088(14) -0.2124(10) 0.7282(11) 0.132(7) Uani 0.363(6) 1 d PDU B 1
H5CA H 0.0453 -0.1941 0.7280 0.158 Uiso 0.363(6) 1 calc PR B 1
C6C C 0.1180(15) -0.2133(8) 0.6463(12) 0.106(5) Uani 0.363(6) 1 d PDU B 1
H6CA H 0.0779 -0.1862 0.5934 0.127 Uiso 0.363(6) 1 calc PR B 1
N1C N 0.2018(11) -0.2799(6) 0.5518(9) 0.098(4) Uani 0.363(6) 1 d PDU B 1
O1C O 0.2663(8) -0.3167(4) 0.5525(8) 0.087(3) Uani 0.363(6) 1 d PDU B 1
O2C O 0.1569(13) -0.2478(8) 0.4848(10) 0.135(5) Uani 0.363(6) 1 d PDU B 1
C1B C 0.0378(19) -0.4633(9) 0.9801(14) 0.168(11) Uani 0.487(6) 1 d PDU . 1
C2B C 0.0652(10) -0.4372(6) 0.9141(11) 0.110(5) Uani 0.487(6) 1 d PDU . 1
H2BA H 0.0330 -0.4554 0.8512 0.133 Uiso 0.487(6) 1 calc PR . 1
C3B C 0.1396(14) -0.3837(8) 0.9274(14) 0.160(8) Uani 0.487(6) 1 d PDU . 1
H3BA H 0.1588 -0.3677 0.8791 0.192 Uiso 0.487(6) 1 calc PR . 1
C4B C 0.1774(17) -0.3601(10) 1.0214(16) 0.166(10) Uani 0.487(6) 1 d PDU . 1
H4BA H 0.2210 -0.3233 1.0353 0.199 Uiso 0.487(6) 1 calc PR . 1
C5B C 0.1590(10) -0.3837(7) 1.0955(10) 0.106(5) Uani 0.487(6) 1 d PDU . 1
H5BA H 0.1909 -0.3639 1.1571 0.127 Uiso 0.487(6) 1 calc PR . 1
C6B C 0.0957(14) -0.4352(8) 1.0822(11) 0.165(11) Uani 0.487(6) 1 d PDU . 1
H6BA H 0.0874 -0.4536 1.1350 0.198 Uiso 0.487(6) 1 calc PR . 1
N1B N -0.0328(13) -0.5233(9) 0.9544(15) 0.212(10) Uani 0.487(6) 1 d PDU . 1
O1B O -0.0524(14) -0.5400(7) 1.0192(17) 0.233(11) Uani 0.487(6) 1 d PDU . 1
O2B O -0.0677(18) -0.5455(12) 0.8721(15) 0.310(17) Uani 0.487(6) 1 d PDU . 1
C1D C 0.2809(14) -0.2721(8) 0.8934(13) 0.139(6) Uani 0.418(8) 1 d PDU C 2
C2D C 0.2803(17) -0.2944(9) 0.9751(13) 0.166(8) Uani 0.418(8) 1 d PDU C 2
H2DA H 0.3404 -0.2828 1.0339 0.199 Uiso 0.418(8) 1 calc PR C 2
C3D C 0.196(2) -0.3351(12) 0.9845(19) 0.155(10) Uani 0.418(8) 1 d PDU C 2
H3DA H 0.1912 -0.3426 1.0434 0.187 Uiso 0.418(8) 1 calc PR C 2
C4D C 0.1275(19) -0.3604(14) 0.896(2) 0.226(13) Uani 0.418(8) 1 d PDU C 2
H4DA H 0.0908 -0.3992 0.8907 0.271 Uiso 0.418(8) 1 calc PR C 2
C5D C 0.1151(19) -0.3282(15) 0.8181(18) 0.240(14) Uani 0.418(8) 1 d PDU C 2
H5DA H 0.0432 -0.3273 0.7678 0.288 Uiso 0.418(8) 1 calc PR C 2
C6D C 0.1887(19) -0.2963(14) 0.7994(15) 0.213(11) Uani 0.418(8) 1 d PDU C 2
H6DA H 0.1842 -0.2897 0.7365 0.256 Uiso 0.418(8) 1 calc PR C 2
N1D N 0.3644(16) -0.2261(9) 0.8936(13) 0.166(6) Uani 0.418(8) 1 d PDU C 2
O1D O 0.424(2) -0.2090(16) 0.9745(18) 0.358(19) Uani 0.418(8) 1 d PDU C 2
O2D O 0.3807(16) -0.2239(9) 0.8228(12) 0.225(11) Uani 0.418(8) 1 d PDU C 2
C1A C 0.5927(12) 0.0131(8) 0.9333(17) 0.073(6) Uani 0.305(7) 1 d PDU D 1
C2A C 0.5673(13) 0.0717(9) 0.9457(14) 0.094(5) Uani 0.305(7) 1 d PDU D 1
H2AA H 0.6219 0.0974 0.9923 0.112 Uiso 0.305(7) 1 calc PR D 1
C3A C 0.4554(14) 0.0989(7) 0.8890(13) 0.115(7) Uani 0.305(7) 1 d PDU D 1
H3AA H 0.4325 0.1388 0.9014 0.139 Uiso 0.305(7) 1 calc PR D 1
C4A C 0.3913(10) 0.0586(7) 0.8172(8) 0.060(3) Uani 0.305(7) 1 d PDU D 1
H4AA H 0.3313 0.0762 0.7635 0.072 Uiso 0.305(7) 1 calc PR D 1
C5A C 0.4064(11) -0.0052(10) 0.8165(11) 0.102(6) Uani 0.305(7) 1 d PDU D 1
H5AA H 0.3465 -0.0311 0.7775 0.123 Uiso 0.305(7) 1 calc PR D 1
C6A C 0.5035(13) -0.0322(10) 0.8692(11) 0.111(5) Uani 0.305(7) 1 d PDU D 1
H6AA H 0.5157 -0.0761 0.8668 0.133 Uiso 0.305(7) 1 calc PR D 1
N1A N 0.6964(13) -0.0195(9) 1.0015(17) 0.126(8) Uani 0.305(7) 1 d PDU D 1
O1A O 0.7652(11) 0.0159(9) 1.0576(9) 0.118(7) Uani 0.305(7) 1 d PDU D 1
O2A O 0.7060(14) -0.0742(9) 0.9911(14) 0.171(9) Uani 0.305(7) 1 d PDU D 1
C1A* C 0.5750(14) 0.0087(10) 0.9384(18) 0.069(6) Uani 0.230(7) 1 d PDU E 3
C2A* C 0.4938(15) 0.0490(10) 0.8968(14) 0.089(5) Uani 0.230(7) 1 d PDU E 3
H2AB H 0.5061 0.0930 0.9058 0.107 Uiso 0.230(7) 1 calc PR E 3
C3A* C 0.3815(19) 0.0238(15) 0.835(3) 0.139(11) Uani 0.230(7) 1 d PDU E 3
H3AB H 0.3196 0.0503 0.8053 0.166 Uiso 0.230(7) 1 calc PR E 3
C4A* C 0.376(2) -0.0415(15) 0.825(2) 0.152(10) Uani 0.230(7) 1 d PDU E 3
H4AB H 0.3064 -0.0601 0.7916 0.183 Uiso 0.230(7) 1 calc PR E 3
C5A* C 0.463(2) -0.0800(13) 0.859(2) 0.147(11) Uani 0.230(7) 1 d PDU E 3
H5AB H 0.4523 -0.1227 0.8386 0.176 Uiso 0.230(7) 1 calc PR E 3
C6A* C 0.564(2) -0.0619(10) 0.9194(18) 0.113(7) Uani 0.230(7) 1 d PDU E 3
H6AB H 0.6234 -0.0903 0.9477 0.135 Uiso 0.230(7) 1 calc PR E 3
N1A* N 0.6909(14) 0.0229(11) 1.0110(13) 0.096(7) Uani 0.230(7) 1 d PDU E 3
O1A* O 0.6848(17) 0.0744(12) 1.0419(17) 0.173(12) Uani 0.230(7) 1 d PDU E 3
O2A* O 0.7491(15) -0.0202(12) 1.0090(19) 0.104(8) Uani 0.230(7) 1 d PDU E 3
O1W O 0.1650(6) -0.1415(4) 0.6908(6) 0.103(3) Uani 0.474(8) 1 d PU F 3
O2W O 0.2643(15) -0.0611(11) 0.8021(11) 0.112(8) Uani 0.193(6) 1 d PU G 2
C3S C 0.599(3) 0.0496(16) 0.992(3) 0.099(9) Uani 0.193(6) 1 d PDU G 2
O3S O 0.516(2) 0.0959(11) 0.9775(17) 0.135(9) Uani 0.193(6) 1 d PDU G 2
C4S C 0.627(2) -0.0640(11) 0.8390(15) 0.084(8) Uani 0.193(6) 1 d PDU G 2
O4S O 0.649(2) -0.0351(13) 0.9267(17) 0.134(9) Uani 0.193(6) 1 d PDU G 2
O3W O 0.461(2) 0.0048(15) 0.8190(15) 0.126(7) Uani 0.193(6) 1 d PU G 2
O1S O 0.5523(13) -0.2507(7) 1.0676(9) 0.177(6) Uani 0.474(8) 1 d PU F 3
C1S C 0.4617(19) -0.2481(9) 1.080(2) 0.179(9) Uani 0.474(8) 1 d PU F 3
O2S O 0.5826(15) -0.2041(7) 0.9169(12) 0.180(6) Uani 0.474(8) 1 d PU F 3
C2S C 0.6955(15) -0.1950(9) 0.9617(17) 0.156(8) Uani 0.474(8) 1 d PU F 3
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'
Co Co 0.3494 0.9721 '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'
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 N1 109.47(9) 1_556 .
N2 Co1 O1M 87.83(9) 1_556 .
N1 Co1 O1M 86.27(8) . .
N2 Co1 N3 93.81(8) 1_556 2_556
N1 Co1 N3 92.53(8) . 2_556
O1M Co1 N3 178.22(7) . 2_556
N2 Co1 O3N 155.02(9) 1_556 .
N1 Co1 O3N 95.35(8) . .
O1M Co1 O3N 91.09(8) . .
N3 Co1 O3N 87.72(9) 2_556 .
N2 Co1 O2N 95.12(9) 1_556 .
N1 Co1 O2N 154.57(8) . .
O1M Co1 O2N 88.35(9) . .
N3 Co1 O2N 92.18(9) 2_556 .
O3N Co1 O2N 59.90(8) . .
O1N N1N O2N 123.7(3) . .
O1N N1N O3N 121.2(3) . .
O2N N1N O3N 115.1(2) . .
N1N O2N Co1 92.35(16) . .
N1N O3N Co1 92.64(16) . .
C1M O1M Co1 127.0(2) . .
C5 N1 C3 117.1(2) . .
C5 N1 Co1 124.80(15) . .
C3 N1 Co1 117.71(18) . .
C9* N2 C11 92.5(5) . .
C9* N2 C9 55.0(6) . .
C11 N2 C9 116.1(3) . .
C9* N2 C11* 117.0(6) . .
C11 N2 C11* 34.3(4) . .
C9 N2 C11* 109.2(5) . .
C9* N2 Co1 125.0(4) . 1_554
C11 N2 Co1 119.1(2) . 1_554
C9 N2 Co1 124.64(18) . 1_554
C11* N2 Co1 113.2(5) . 1_554
C17 N3 C15 115.9(2) . .
C17 N3 Co1 124.41(17) . 2_546
C15 N3 Co1 119.72(18) . 2_546
C6 N4 C19 115.5(2) . .
C6 N5 C20 115.2(2) . .
C12 N6 C20 115.1(2) . .
C12 N7 C22 115.38(19) . .
C18 N8 C22 115.3(2) . .
C18 N9 C19 115.5(2) . .
C2 C1 C4 118.2(2) . .
C2 C1 C6 120.6(2) . .
C4 C1 C6 121.1(2) . .
C1 C2 C3 119.6(2) . .
N1 C3 C2 122.8(3) . .
C5 C4 C1 118.9(3) . .
N1 C5 C4 123.4(2) . .
N5 C6 N4 129.7(2) . .
N5 C6 C1 114.8(2) . .
N4 C6 C1 115.5(2) . .
C10 C7 C8* 94.6(6) . .
C10 C7 C8 118.3(3) . .
C8* C7 C8 50.7(5) . .
C10 C7 C10* 35.3(4) . .
C8* C7 C10* 114.7(6) . .
C8 C7 C10* 107.7(5) . .
C10 C7 C12 122.2(3) . .
C8* C7 C12 125.1(5) . .
C8 C7 C12 119.4(3) . .
C10* C7 C12 118.6(4) . .
C9 C8 C7 117.2(3) . .
C8 C9 N2 122.6(3) . .
C7 C10 C11 120.8(4) . .
N2 C11 C10 124.8(4) . .
C7 C8* C9* 121.5(9) . .
N2 C9* C8* 122.7(8) . .
C11* C10* C7 119.5(8) . .
C10* C11* N2 118.0(9) . .
N6 C12 N7 129.8(2) . .
N6 C12 C7 114.9(2) . .
N7 C12 C7 115.3(2) . .
C16 C13 C14 117.4(3) . .
C16 C13 C18 121.2(2) . .
C14 C13 C18 121.4(2) . .
C15 C14 C13 119.2(3) . .
N3 C15 C14 124.0(3) . .
C13 C16 C17 119.3(2) . .
N3 C17 C16 124.1(2) . .
N9 C18 N8 129.1(2) . .
N9 C18 C13 115.9(2) . .
N8 C18 C13 115.0(2) . .
N9 C19 N4 120.4(2) . .
N9 C19 C21 120.2(2) . .
N4 C19 C21 119.4(2) . .
N5 C20 N6 120.0(2) . .
N5 C20 C21 120.1(2) . .
N6 C20 C21 119.8(2) . .
C22 C21 C20 120.6(2) . .
C22 C21 C19 119.4(2) . .
C20 C21 C19 120.1(2) . .
N8 C22 N7 120.2(2) . .
N8 C22 C21 120.5(2) . .
N7 C22 C21 119.3(2) . .
C2C C1C N1C 120.1(11) . .
C2C C1C C6C 119.4(11) . .
N1C C1C C6C 120.4(11) . .
C1C C2C C3C 124.0(11) . .
C4C C3C C2C 112.4(13) . .
C5C C4C C3C 123.9(13) . .
C6C C5C C4C 123.8(13) . .
C5C C6C C1C 113.7(11) . .
O2C N1C O1C 120.3(12) . .
O2C N1C C1C 118.6(12) . .
O1C N1C C1C 119.0(11) . .
O1B C1B C2B 47(9) 3_547 .
O1B C1B C6B 76(9) 3_547 .
C2B C1B C6B 114.8(15) . .
O1B C1B N1B 141(10) 3_547 .
C2B C1B N1B 119.8(13) . .
C6B C1B N1B 124.7(15) . .
C1B C2B C3B 127.9(14) . .
C4B C3B C2B 109.9(16) . .
C5B C4B C3B 127.7(17) . .
C6B C5B C4B 120.6(14) . .
C5B C6B C1B 118.7(16) . .
O1B N1B O2B 127.8(19) . .
O1B N1B C1B 112.1(16) . .
O2B N1B C1B 119.9(18) . .
O1B N1B O1B 114.6(15) . 3_547
O2B N1B O1B 118(2) . 3_547
C1B N1B O1B 4.4(13) . 3_547
N1B O1B C6B 50.9(14) . 3_547
C2D C1D N1D 122.8(15) . .
C2D C1D C6D 115.0(15) . .
N1D C1D C6D 122.2(15) . .
C1D C2D C3D 127.8(17) . .
C4D C3D C2D 110.6(18) . .
C5D C4D C3D 117(2) . .
C4D C5D C6D 130(2) . .
C5D C6D C1D 110.7(17) . .
O1D N1D O2D 127(2) . .
O1D N1D C1D 111.8(18) . .
O2D N1D C1D 117.7(17) . .
C2A C1A N1A 123.7(16) . .
C2A C1A C6A 119.8(13) . .
N1A C1A C6A 113.6(13) . .
C1A C2A C3A 122.8(14) . .
C4A C3A C2A 110.8(14) . .
C3A C4A C5A 125.4(13) . .
C6A C5A C4A 121.9(15) . .
C5A C6A C1A 114.8(15) . .
O2A N1A O1A 127.0(18) . .
O2A N1A C1A 118.7(14) . .
O1A N1A C1A 114.0(16) . .
C2A* C1A* N1A* 127.8(16) . .
C2A* C1A* C6A* 123.6(15) . .
N1A* C1A* C6A* 108.6(14) . .
C1A* C2A* C3A* 119.0(17) . .
C4A* C3A* C2A* 114.3(19) . .
C5A* C4A* C3A* 125(2) . .
C6A* C5A* C4A* 124(2) . .
C5A* C6A* C1A* 113.6(17) . .
O1A* N1A* O2A* 148(2) . .
O1A* N1A* C1A* 103.8(16) . .
O2A* N1A* C1A* 108.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.100(2) 1_556
Co1 N1 2.112(2) .
Co1 O1M 2.116(2) .
Co1 N3 2.129(2) 2_556
Co1 O3N 2.153(2) .
Co1 O2N 2.162(2) .
N1N O1N 1.218(4) .
N1N O2N 1.274(3) .
N1N O3N 1.278(3) .
C1M O1M 1.387(5) .
N1 C5 1.347(4) .
N1 C3 1.349(3) .
N2 C9* 1.267(11) .
N2 C11 1.286(4) .
N2 C9 1.396(4) .
N2 C11* 1.448(10) .
N2 Co1 2.100(2) 1_554
N3 C17 1.333(3) .
N3 C15 1.343(3) .
N3 Co1 2.129(2) 2_546
N4 C6 1.340(4) .
N4 C19 1.357(3) .
N5 C6 1.337(3) .
N5 C20 1.351(3) .
N6 C12 1.333(3) .
N6 C20 1.358(3) .
N7 C12 1.347(3) .
N7 C22 1.360(3) .
N8 C18 1.347(3) .
N8 C22 1.350(3) .
N9 C18 1.339(3) .
N9 C19 1.352(4) .
C1 C2 1.377(4) .
C1 C4 1.397(3) .
C1 C6 1.497(3) .
C2 C3 1.384(3) .
C4 C5 1.379(3) .
C7 C10 1.319(5) .
C7 C8* 1.370(9) .
C7 C8 1.432(4) .
C7 C10* 1.472(12) .
C7 C12 1.493(3) .
C8 C9 1.390(4) .
C10 C11 1.387(5) .
C8* C9* 1.391(13) .
C10* C11* 1.390(14) .
C13 C16 1.375(3) .
C13 C14 1.391(4) .
C13 C18 1.483(4) .
C14 C15 1.373(4) .
C16 C17 1.382(4) .
C19 C21 1.407(3) .
C20 C21 1.402(4) .
C21 C22 1.400(3) .
C1C C2C 1.301(15) .
C1C N1C 1.480(14) .
C1C C6C 1.540(15) .
C2C C3C 1.483(17) .
C3C C4C 1.388(16) .
C4C C5C 1.375(18) .
C5C C6C 1.316(16) .
N1C O2C 1.160(13) .
N1C O1C 1.176(12) .
C1B O1B 0.21(3) 3_547
C1B C2B 1.344(17) .
C1B C6B 1.535(17) .
C1B N1B 1.542(16) .
C2B C3B 1.480(18) .
C3B C4B 1.395(15) .
C4B C5B 1.36(2) .
C5B C6B 1.353(18) .
N1B O1B 1.192(16) .
N1B O2B 1.232(16) .
N1B O1B 1.71(2) 3_547
O1B C6B 1.50(3) 3_547
C1D C2D 1.343(17) .
C1D N1D 1.502(16) .
C1D C6D 1.533(17) .
C2D C3D 1.49(2) .
C3D C4D 1.386(17) .
C4D C5D 1.32(2) .
C5D C6D 1.344(19) .
N1D O1D 1.207(16) .
N1D O2D 1.201(14) .
C1A C2A 1.327(17) .
C1A N1A 1.514(16) .
C1A C6A 1.529(17) .
C2A C3A 1.507(18) .
C3A C4A 1.369(15) .
C4A C5A 1.37(2) .
C5A C6A 1.345(18) .
N1A O2A 1.188(17) .
N1A O1A 1.218(16) .
C1A* C2A* 1.324(17) .
C1A* N1A* 1.517(16) .
C1A* C6A* 1.523(18) .
C2A* C3A* 1.51(2) .
C3A* C4A* 1.395(19) .
C4A* C5A* 1.35(2) .
C5A* C6A* 1.34(2) .
N1A* O1A* 1.209(17) .
N1A* O2A* 1.223(17) .
C3S O3S 1.448(19) .
C4S O4S 1.388(18) .
O1S C1S 1.33(2) .
O2S C2S 1.40(2) .
