#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108495.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_7108495
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            'C57.28 H35 Co N19.31 O13.68'
_chemical_formula_weight         1271.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   29.0224(5)
_cell_length_b                   8.4172(1)
_cell_length_c                   27.4938(4)
_cell_measurement_reflns_used    57846
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      0.69
_cell_volume                     6716.39(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku Crystal Clear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         'undulator KEK PF-NW2A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            111153
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2601
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.261(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         20585
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1075P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                13339
_reflns_number_total             20585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35078e.txt
_cod_data_source_block           TPHAP-Cokin
_cod_original_cell_volume        6716.4(2)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7108495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.883469(12) 1.44027(5) 0.872585(17) 0.02565(10) Uani 1 1 d . . .
C1 C 0.84780(10) 1.2029(4) 0.71043(11) 0.0276(6) Uani 1 1 d . . .
C2 C 0.87101(12) 1.1169(4) 0.74562(11) 0.0301(7) Uani 1 1 d . . .
H2A H 0.8833 1.0152 0.7382 0.036 Uiso 1 1 calc R . .
C3 C 0.87608(11) 1.1805(4) 0.79178(11) 0.0301(7) Uani 1 1 d . . .
H3A H 0.8919 1.1192 0.8155 0.036 Uiso 1 1 calc R . .
C4 C 0.82927(12) 1.3471(4) 0.72432(11) 0.0320(7) Uani 1 1 d . . .
H4A H 0.8116 1.4073 0.7018 0.038 Uiso 1 1 calc R . .
C5 C 0.83637(12) 1.4039(5) 0.77087(11) 0.0331(7) Uani 1 1 d . . .
H5A H 0.8240 1.5047 0.7793 0.040 Uiso 1 1 calc R . .
C6 C 0.84471(11) 1.1457(4) 0.65873(11) 0.0273(6) Uani 1 1 d . . .
C7 C 0.94002(11) 0.7502(4) 0.51251(12) 0.0279(6) Uani 1 1 d . . .
C8 C 0.93824(11) 0.7021(4) 0.46423(12) 0.0330(7) Uani 1 1 d . . .
H8A H 0.9136 0.7357 0.4439 0.040 Uiso 1 1 calc R . .
C9 C 0.97294(13) 0.6038(5) 0.44573(14) 0.0365(8) Uani 1 1 d . . .
H9A H 0.9712 0.5713 0.4127 0.044 Uiso 1 1 calc R . .
C10 C 0.97604(12) 0.6946(5) 0.54059(13) 0.0339(7) Uani 1 1 d . . .
H10A H 0.9783 0.7231 0.5739 0.041 Uiso 1 1 calc R . .
C11 C 1.00844(13) 0.5980(5) 0.51980(14) 0.0405(9) Uani 1 1 d . . .
H11A H 1.0327 0.5593 0.5398 0.049 Uiso 1 1 calc R . .
C12 C 0.90348(11) 0.8576(4) 0.53291(11) 0.0268(6) Uani 1 1 d . . .
C13 C 0.74138(11) 1.2360(4) 0.47661(11) 0.0285(7) Uani 1 1 d . . .
C14 C 0.71850(14) 1.3751(5) 0.48733(13) 0.0426(9) Uani 1 1 d . . .
H14A H 0.7251 1.4308 0.5166 0.051 Uiso 1 1 calc R . .
C15 C 0.68574(14) 1.4333(5) 0.45507(15) 0.0411(9) Uani 1 1 d . . .
H15A H 0.6712 1.5314 0.4624 0.049 Uiso 1 1 calc R . .
C16 C 0.72924(16) 1.1610(5) 0.43367(14) 0.0475(10) Uani 1 1 d . . .
H16A H 0.7443 1.0656 0.4243 0.057 Uiso 1 1 calc R . .
C17 C 0.69545(15) 1.2242(5) 0.40457(14) 0.0461(10) Uani 1 1 d . . .
H17A H 0.6871 1.1689 0.3758 0.055 Uiso 1 1 calc R . .
C18 C 0.77754(11) 1.1710(4) 0.50928(11) 0.0272(6) Uani 1 1 d . . .
C19 C 0.80918(10) 1.1649(4) 0.58509(10) 0.0256(6) Uani 1 1 d . . .
C20 C 0.87556(10) 0.9953(4) 0.59829(11) 0.0246(6) Uani 1 1 d . . .
C21 C 0.84142(11) 1.0581(4) 0.56750(11) 0.0255(6) Uani 1 1 d . . .
C22 C 0.84018(11) 1.0110(4) 0.51824(11) 0.0258(6) Uani 1 1 d . . .
C35 C 1.17833(11) 0.5037(5) 0.91406(14) 0.0363(8) Uani 1 1 d . . .
C38 C 1.19799(15) 0.3619(6) 0.92686(18) 0.0528(11) Uani 1 1 d . . .
H38A H 1.1863 0.3022 0.9534 0.063 Uiso 1 1 calc R . .
C39 C 1.23574(15) 0.3065(6) 0.9000(2) 0.0575(11) Uani 1 1 d . . .
H39A H 1.2495 0.2089 0.9095 0.069 Uiso 1 1 calc R . .
C36 C 1.19475(15) 0.5803(6) 0.8728(2) 0.0569(10) Uani 1 1 d . . .
H36A H 1.1801 0.6736 0.8610 0.068 Uiso 1 1 calc R . .
C37 C 1.23281(17) 0.5181(7) 0.84912(19) 0.0603(12) Uani 1 1 d . . .
H37A H 1.2450 0.5748 0.8222 0.072 Uiso 1 1 calc R . .
C40 C 1.14170(12) 0.5756(4) 0.94459(13) 0.0337(7) Uani 1 1 d . . .
C29 C 1.06525(13) 0.5770(4) 1.14217(12) 0.0354(8) Uani 1 1 d . . .
C32 C 1.04280(14) 0.6733(5) 1.17562(13) 0.0404(8) Uani 1 1 d . . .
H32A H 1.0301 0.7724 1.1661 0.049 Uiso 1 1 calc R . .
C33 C 1.03944(15) 0.6209(6) 1.22353(13) 0.0440(9) Uani 1 1 d . . .
H33A H 1.0240 0.6863 1.2465 0.053 Uiso 1 1 calc R . .
C30 C 1.08303(16) 0.4333(5) 1.15780(14) 0.0447(9) Uani 1 1 d . . .
H30A H 1.0984 0.3645 1.1358 0.054 Uiso 1 1 calc R . .
C31 C 1.07777(17) 0.3912(5) 1.20723(14) 0.0487(10) Uani 1 1 d . . .
H31A H 1.0899 0.2925 1.2181 0.058 Uiso 1 1 calc R . .
C34 C 1.07111(13) 0.6290(4) 1.09070(11) 0.0320(7) Uani 1 1 d . . .
C23 C 0.98344(12) 1.0144(5) 0.93785(12) 0.0314(7) Uani 1 1 d . . .
C26 C 0.98979(12) 1.0731(4) 0.89139(12) 0.0313(7) Uani 1 1 d . . .
H26A H 1.0147 1.0366 0.8719 0.038 Uiso 1 1 calc R . .
C27 C 0.95962(10) 1.1848(4) 0.87381(13) 0.0310(6) Uani 1 1 d . . .
H27A H 0.9652 1.2261 0.8422 0.037 Uiso 1 1 calc R . .
C24 C 0.94547(14) 1.0707(5) 0.96380(14) 0.0417(9) Uani 1 1 d . . .
H24A H 0.9398 1.0332 0.9958 0.050 Uiso 1 1 calc R . .
C25 C 0.91653(13) 1.1792(5) 0.94336(12) 0.0385(8) Uani 1 1 d . . .
H25A H 0.8907 1.2142 0.9616 0.046 Uiso 1 1 calc R . .
C28 C 1.01638(12) 0.8992(4) 0.95961(12) 0.0311(7) Uani 1 1 d . . .
C41 C 1.07990(11) 0.7417(4) 0.94881(12) 0.0293(7) Uani 1 1 d . . .
C44 C 1.10992(12) 0.6040(4) 1.01952(12) 0.0313(7) Uani 1 1 d . . .
C43 C 1.07847(12) 0.7083(4) 0.99905(12) 0.0295(7) Uani 1 1 d . . .
C42 C 1.04267(12) 0.7731(4) 1.02780(11) 0.0302(7) Uani 1 1 d . . .
C45 C 0.85997(19) 1.7962(7) 0.8410(4) 0.114(3) Uani 1 1 d . . .
H45A H 0.8335 1.8672 0.8370 0.170 Uiso 1 1 calc R . .
H45B H 0.8760 1.7852 0.8098 0.170 Uiso 1 1 calc R . .
H45C H 0.8811 1.8406 0.8652 0.170 Uiso 1 1 calc R . .
C46 C 0.9109(3) 1.7180(9) 0.9420(3) 0.100(2) Uani 1 1 d . . .
H46A H 0.9270 1.7423 0.9725 0.151 Uiso 1 1 calc R . .
H46B H 0.8787 1.7519 0.9446 0.151 Uiso 1 1 calc R . .
H46C H 0.9258 1.7746 0.9151 0.151 Uiso 1 1 calc R . .
N1 N 0.86009(9) 1.3226(3) 0.80484(9) 0.0288(6) Uani 1 1 d . . .
N2 N 1.00795(11) 0.5543(4) 0.47230(12) 0.0394(7) Uani 1 1 d . . .
N3 N 0.67393(9) 1.3594(3) 0.41489(9) 0.0293(6) Uani 1 1 d . . .
N4 N 0.81053(9) 1.2112(3) 0.63230(9) 0.0271(6) Uani 1 1 d . . .
N5 N 0.87673(9) 1.0387(3) 0.64552(10) 0.0271(6) Uani 1 1 d . . .
N6 N 0.90751(9) 0.8922(3) 0.58059(9) 0.0267(5) Uani 1 1 d . . .
N7 N 0.87205(10) 0.9086(3) 0.50033(10) 0.0283(6) Uani 1 1 d . . .
N8 N 0.80708(10) 1.0682(3) 0.48864(9) 0.0282(6) Uani 1 1 d . . .
N9 N 0.77591(9) 1.2232(3) 0.55561(10) 0.0288(6) Uani 1 1 d . . .
N10 N 0.92296(10) 1.2395(4) 0.89803(9) 0.0298(6) Uani 1 1 d . . .
N11 N 1.05685(13) 0.4833(5) 1.23850(11) 0.0448(8) Uani 1 1 d . . .
N12 N 1.25327(11) 0.3825(5) 0.86226(15) 0.0514(9) Uani 1 1 d . . .
N13 N 1.04767(9) 0.8391(4) 0.92903(10) 0.0304(6) Uani 1 1 d . . .
N14 N 1.01180(10) 0.8735(4) 1.00766(10) 0.0320(6) Uani 1 1 d . . .
N15 N 1.03930(11) 0.7320(4) 1.07486(10) 0.0351(7) Uani 1 1 d . . .
N16 N 1.10697(11) 0.5645(4) 1.06725(11) 0.0338(6) Uani 1 1 d . . .
N17 N 1.14325(10) 0.5367(4) 0.99158(11) 0.0338(6) Uani 1 1 d . . .
N18 N 1.11192(10) 0.6728(4) 0.92101(10) 0.0344(6) Uani 1 1 d . . .
O1 O 0.93884(8) 1.5279(3) 0.83412(8) 0.0324(5) Uani 1 1 d . . .
O2 O 0.84476(8) 1.6476(3) 0.85647(8) 0.0323(5) Uani 1 1 d . . .
O3 O 0.91263(8) 1.5612(3) 0.93371(9) 0.0353(5) Uani 1 1 d . . .
C1N C 1.2305(2) 2.1709(10) 0.5697(3) 0.088(2) Uani 1 1 d . . .
C2N C 1.2268(3) 2.1062(9) 0.6117(3) 0.0840(19) Uani 1 1 d . . .
H2NA H 1.2035 2.0291 0.6172 0.101 Uiso 1 1 calc R . .
C3N C 1.2538(4) 2.1433(10) 0.6460(3) 0.107(3) Uani 1 1 d . . .
H3NA H 1.2505 2.0935 0.6768 0.128 Uiso 1 1 calc R . .
C4N C 1.2883(3) 2.2559(12) 0.6393(4) 0.121(4) Uani 1 1 d . . .
H4NA H 1.3077 2.2819 0.6660 0.145 Uiso 1 1 calc R . .
C5N C 1.2954(3) 2.3300(8) 0.5961(5) 0.111(3) Uani 1 1 d . . .
H5NA H 1.3190 2.4066 0.5915 0.133 Uiso 1 1 calc R . .
C6N C 1.2643(4) 2.2841(11) 0.5574(3) 0.117(4) Uani 1 1 d . . .
H6NA H 1.2665 2.3278 0.5256 0.141 Uiso 1 1 calc R . .
N1N N 1.2013(2) 2.1380(11) 0.5285(3) 0.112(2) Uani 1 1 d . . .
O1N O 1.2056(2) 2.2031(10) 0.4898(2) 0.144(3) Uani 1 1 d . . .
O2N O 1.1714(2) 2.0280(9) 0.5359(3) 0.124(2) Uani 1 1 d . . .
C1B C 1.0512(3) 1.6386(15) 0.8128(3) 0.126(3) Uani 1 1 d D . .
O1B O 1.01567(11) 1.7140(5) 0.83993(12) 0.0627(9) Uani 1 1 d D . .
C1C C 0.9543(14) 0.830(3) 1.1104(16) 0.177(13) Uani 0.50 1 d PDU A 1
O1C O 0.9600(3) 0.9951(14) 1.0919(3) 0.088(3) Uani 0.50 1 d PDU A 1
O1GW O 1.0253(9) 1.060(4) 1.1689(12) 0.214(13) Uani 0.50 1 d PU B 1
C1G C 0.9825(9) 1.028(5) 1.1408(11) 0.239(13) Uani 0.50 1 d PDU C 2
O1G O 1.0206(7) 1.0759(12) 1.1727(6) 0.109(6) Uani 0.50 1 d PDU C 2
C1J C 0.9426(9) 0.739(4) 1.1078(9) 0.139(7) Uani 0.50 1 d PU D 2
O1J O 0.9310(6) 0.891(4) 1.1025(9) 0.202(10) Uani 0.50 1 d PU D 2
C1D C 1.1922(6) 0.7074(15) 0.6111(4) 0.091(4) Uani 0.50 1 d PDU E 1
O1D O 1.2169(7) 0.665(3) 0.6603(7) 0.206(9) Uani 0.50 1 d PDU E 1
C1I C 1.1737(9) 0.525(4) 0.6780(11) 0.188(12) Uani 0.50 1 d PU F 2
O1I O 1.1924(4) 0.6126(19) 0.6415(5) 0.115(4) Uani 0.50 1 d PU F 2
C1E C 1.0762(8) 0.495(4) 0.682(2) 0.43(3) Uani 0.50 1 d PDU G 1
O1E O 1.0545(7) 0.605(4) 0.648(2) 0.51(3) Uani 0.50 1 d PDU G 1
C1H C 1.1164(13) 0.695(3) 0.6251(11) 0.246(17) Uani 0.50 1 d PDU H 2
O1H O 1.1132(7) 0.757(3) 0.5774(12) 0.248(12) Uani 0.50 1 d PDU H 2
O1W O 0.9764(3) 1.9611(7) 0.7731(2) 0.132(2) Uani 1 1 d . I 2
O2W O 0.7185(15) 1.548(2) 0.7245(7) 0.293(17) Uani 0.50 1 d P J 1
N1X N 1.1627(5) 2.042(2) 0.8383(6) 0.073(4) Uani 0.321(7) 1 d PU K 1
O1X O 1.1882(5) 2.103(3) 0.8006(6) 0.110(6) Uani 0.321(7) 1 d PU K 1
O2X O 1.1167(5) 2.017(4) 0.8383(7) 0.131(8) Uani 0.321(7) 1 d PU K 1
O3X O 1.1818(2) 1.9879(9) 0.8837(2) 0.030(2) Uani 0.321(7) 1 d PU K 1
C1F C 1.2389(6) 2.066(3) 0.7964(6) 0.057(7) Uani 0.223(9) 1 d PDU L 2
O1F O 1.2610(4) 2.173(2) 0.7649(4) 0.061(5) Uani 0.223(9) 1 d PDU L 2
C1A C 1.2385(9) 1.883(4) 0.7824(10) 0.217(12) Uani 0.554(11) 1 d PDU M 1
O1A O 1.2558(2) 1.9773(11) 0.8215(3) 0.079(3) Uani 0.554(11) 1 d PDU M 1
O1YW O 1.1369(4) 2.0491(11) 0.8651(4) 0.079(5) Uani 0.427(18) 1 d PU N 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
O1 Co1 O2 90.65(10) . .
O1 Co1 O3 85.66(10) . .
O2 Co1 O3 88.98(10) . .
O1 Co1 N3 177.14(11) . 4_655
O2 Co1 N3 87.89(10) . 4_655
O3 Co1 N3 91.85(10) . 4_655
O1 Co1 N10 91.86(10) . .
O2 Co1 N10 173.01(10) . .
O3 Co1 N10 84.71(10) . .
N3 Co1 N10 89.32(11) 4_655 .
O1 Co1 N1 88.13(10) . .
O2 Co1 N1 91.70(10) . .
O3 Co1 N1 173.76(10) . .
N3 Co1 N1 94.37(10) 4_655 .
N10 Co1 N1 94.90(11) . .
C4 C1 C2 117.1(3) . .
C4 C1 C6 121.3(3) . .
C2 C1 C6 121.5(3) . .
C1 C2 C3 119.3(3) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
N1 C3 C2 123.8(3) . .
N1 C3 H3A 118.1 . .
C2 C3 H3A 118.1 . .
C1 C4 C5 120.1(3) . .
C1 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
N5 C6 N4 129.6(3) . .
N5 C6 C1 115.4(3) . .
N4 C6 C1 115.0(3) . .
C10 C7 C8 117.6(3) . .
C10 C7 C12 122.0(3) . .
C8 C7 C12 120.4(3) . .
C7 C8 C9 119.5(3) . .
C7 C8 H8A 120.2 . .
C9 C8 H8A 120.2 . .
N2 C9 C8 122.7(3) . .
N2 C9 H9A 118.7 . .
C8 C9 H9A 118.7 . .
C11 C10 C7 119.2(3) . .
C11 C10 H10A 120.4 . .
C7 C10 H10A 120.4 . .
N2 C11 C10 123.8(4) . .
N2 C11 H11A 118.1 . .
C10 C11 H11A 118.1 . .
N6 C12 N7 129.5(3) . .
N6 C12 C7 115.6(3) . .
N7 C12 C7 114.9(3) . .
C14 C13 C16 116.5(3) . .
C14 C13 C18 121.6(3) . .
C16 C13 C18 121.9(3) . .
C13 C14 C15 119.5(3) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
N3 C15 C14 123.3(4) . .
N3 C15 H15A 118.4 . .
C14 C15 H15A 118.4 . .
C17 C16 C13 120.2(4) . .
C17 C16 H16A 119.9 . .
C13 C16 H16A 119.9 . .
N3 C17 C16 122.9(3) . .
N3 C17 H17A 118.5 . .
C16 C17 H17A 118.5 . .
N8 C18 N9 129.1(3) . .
N8 C18 C13 115.6(3) . .
N9 C18 C13 115.3(3) . .
N9 C19 N4 119.3(3) . .
N9 C19 C21 120.6(3) . .
N4 C19 C21 120.1(3) . .
N5 C20 N6 120.0(3) . .
N5 C20 C21 119.7(3) . .
N6 C20 C21 120.3(3) . .
C19 C21 C20 120.6(3) . .
C19 C21 C22 120.0(3) . .
C20 C21 C22 119.4(3) . .
N8 C22 N7 119.6(3) . .
N8 C22 C21 119.8(3) . .
N7 C22 C21 120.6(3) . .
C38 C35 C36 118.1(4) . .
C38 C35 C40 120.6(4) . .
C36 C35 C40 121.3(4) . .
C35 C38 C39 118.7(4) . .
C35 C38 H38A 120.6 . .
C39 C38 H38A 120.6 . .
N12 C39 C38 123.7(4) . .
N12 C39 H39A 118.2 . .
C38 C39 H39A 118.2 . .
C37 C36 C35 118.8(4) . .
C37 C36 H36A 120.6 . .
C35 C36 H36A 120.6 . .
N12 C37 C36 123.4(4) . .
N12 C37 H37A 118.3 . .
C36 C37 H37A 118.3 . .
N17 C40 N18 129.3(3) . .
N17 C40 C35 115.1(3) . .
N18 C40 C35 115.6(3) . .
C30 C29 C32 118.7(3) . .
C30 C29 C34 120.6(4) . .
C32 C29 C34 120.7(3) . .
C29 C32 C33 118.3(4) . .
C29 C32 H32A 120.8 . .
C33 C32 H32A 120.8 . .
N11 C33 C32 122.8(4) . .
N11 C33 H33A 118.6 . .
C32 C33 H33A 118.6 . .
C29 C30 C31 118.6(4) . .
C29 C30 H30A 120.7 . .
C31 C30 H30A 120.7 . .
N11 C31 C30 122.3(4) . .
N11 C31 H31A 118.9 . .
C30 C31 H31A 118.9 . .
N15 C34 N16 129.9(3) . .
N15 C34 C29 114.8(3) . .
N16 C34 C29 115.2(3) . .
C26 C23 C24 117.2(3) . .
C26 C23 C28 121.3(3) . .
C24 C23 C28 121.6(3) . .
C27 C26 C23 119.0(3) . .
C27 C26 H26A 120.5 . .
C23 C26 H26A 120.5 . .
N10 C27 C26 124.6(3) . .
N10 C27 H27A 117.7 . .
C26 C27 H27A 117.7 . .
C25 C24 C23 120.2(3) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
N10 C25 C24 123.0(3) . .
N10 C25 H25A 118.5 . .
C24 C25 H25A 118.5 . .
N13 C28 N14 128.6(3) . .
N13 C28 C23 115.5(3) . .
N14 C28 C23 115.9(3) . .
N18 C41 N13 120.8(3) . .
N18 C41 C43 119.6(3) . .
N13 C41 C43 119.5(3) . .
N16 C44 N17 119.3(3) . .
N16 C44 C43 120.4(3) . .
N17 C44 C43 120.2(3) . .
C44 C43 C41 120.3(3) . .
C44 C43 C42 120.1(3) . .
C41 C43 C42 119.5(3) . .
N15 C42 N14 120.5(3) . .
N15 C42 C43 119.5(3) . .
N14 C42 C43 120.0(3) . .
O2 C45 H45A 109.5 . .
O2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O3 C46 H46A 109.5 . .
O3 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O3 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C3 N1 C5 116.6(3) . .
C3 N1 Co1 121.4(2) . .
C5 N1 Co1 120.8(2) . .
C9 N2 C11 117.1(3) . .
C15 N3 C17 117.6(3) . .
C15 N3 Co1 120.6(2) . 4_654
C17 N3 Co1 121.5(2) . 4_654
C6 N4 C19 114.8(3) . .
C6 N5 C20 115.1(3) . .
C12 N6 C20 115.2(3) . .
C12 N7 C22 115.0(3) . .
C18 N8 C22 115.4(3) . .
C18 N9 C19 115.0(3) . .
C27 N10 C25 115.9(3) . .
C27 N10 Co1 122.1(2) . .
C25 N10 Co1 121.1(2) . .
C31 N11 C33 119.3(3) . .
C39 N12 C37 117.0(4) . .
C28 N13 C41 116.4(3) . .
C28 N14 C42 116.0(3) . .
C34 N15 C42 115.5(3) . .
C34 N16 C44 114.5(3) . .
C40 N17 C44 114.9(3) . .
C41 N18 C40 115.6(3) . .
C45 O2 Co1 129.4(3) . .
C46 O3 Co1 126.0(4) . .
C2N C1N C6N 124.2(8) . .
C2N C1N N1N 125.2(9) . .
C6N C1N N1N 110.6(8) . .
C3N C2N C1N 121.0(8) . .
C3N C2N H2NA 119.5 . .
C1N C2N H2NA 119.5 . .
C2N C3N C4N 121.0(8) . .
C2N C3N H3NA 119.5 . .
C4N C3N H3NA 119.5 . .
C5N C4N C3N 122.5(9) . .
C5N C4N H4NA 118.8 . .
C3N C4N H4NA 118.8 . .
C4N C5N C6N 115.2(8) . .
C4N C5N H5NA 122.4 . .
C6N C5N H5NA 122.4 . .
C1N C6N C5N 116.1(6) . .
C1N C6N H6NA 122.0 . .
C5N C6N H6NA 122.0 . .
O1N N1N O2N 122.5(9) . .
O1N N1N C1N 123.2(9) . .
O2N N1N C1N 114.3(7) . .
O1X N1X O2X 126.1(15) . .
O1X N1X O3X 124.5(13) . .
O2X N1X O3X 109.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.060(2) .
Co1 O2 2.122(2) .
Co1 O3 2.139(2) .
Co1 N3 2.143(3) 4_655
Co1 N10 2.158(3) .
Co1 N1 2.216(3) .
C1 C4 1.381(5) .
C1 C2 1.384(5) .
C1 C6 1.504(4) .
C2 C3 1.385(5) .
C2 H2A 0.9500 .
C3 N1 1.332(5) .
C3 H3A 0.9500 .
C4 C5 1.382(4) .
C4 H4A 0.9500 .
C5 N1 1.347(4) .
C5 H5A 0.9500 .
C6 N5 1.344(4) .
C6 N4 1.347(4) .
C7 C10 1.381(5) .
C7 C8 1.389(5) .
C7 C12 1.502(5) .
C8 C9 1.399(5) .
C8 H8A 0.9500 .
C9 N2 1.319(5) .
C9 H9A 0.9500 .
C10 C11 1.368(5) .
C10 H10A 0.9500 .
C11 N2 1.357(5) .
C11 H11A 0.9500 .
C12 N6 1.348(4) .
C12 N7 1.349(4) .
C13 C14 1.378(5) .
C13 C16 1.384(5) .
C13 C18 1.485(4) .
C14 C15 1.390(5) .
C14 H14A 0.9500 .
C15 N3 1.313(5) .
C15 H15A 0.9500 .
C16 C17 1.373(5) .
C16 H16A 0.9500 .
C17 N3 1.328(5) .
C17 H17A 0.9500 .
C18 N8 1.344(4) .
C18 N9 1.348(4) .
C19 N9 1.353(4) .
C19 N4 1.356(4) .
C19 C21 1.385(5) .
C20 N5 1.349(4) .
C20 N6 1.360(4) .
C20 C21 1.406(4) .
C21 C22 1.411(4) .
C22 N8 1.348(4) .
C22 N7 1.357(4) .
C35 C38 1.369(6) .
C35 C36 1.389(6) .
C35 C40 1.483(5) .
C38 C39 1.401(6) .
C38 H38A 0.9500 .
C39 N12 1.321(7) .
C39 H39A 0.9500 .
C36 C37 1.385(7) .
C36 H36A 0.9500 .
C37 N12 1.337(6) .
C37 H37A 0.9500 .
C40 N17 1.333(5) .
C40 N18 1.355(5) .
C29 C30 1.383(6) .
C29 C32 1.388(6) .
C29 C34 1.491(5) .
C32 C33 1.392(5) .
C32 H32A 0.9500 .
C33 N11 1.329(6) .
C33 H33A 0.9500 .
C30 C31 1.413(5) .
C30 H30A 0.9500 .
C31 N11 1.307(6) .
C31 H31A 0.9500 .
C34 N15 1.339(5) .
C34 N16 1.339(5) .
C23 C26 1.382(5) .
C23 C24 1.396(5) .
C23 C28 1.487(5) .
C26 C27 1.373(5) .
C26 H26A 0.9500 .
C27 N10 1.337(4) .
C27 H27A 0.9500 .
C24 C25 1.362(5) .
C24 H24A 0.9500 .
C25 N10 1.358(4) .
C25 H25A 0.9500 .
C28 N13 1.337(5) .
C28 N14 1.345(4) .
C41 N18 1.336(5) .
C41 N13 1.358(4) .
C41 C43 1.410(4) .
C44 N16 1.356(4) .
C44 N17 1.359(5) .
C44 C43 1.386(5) .
C43 C42 1.415(5) .
C42 N15 1.343(4) .
C42 N14 1.350(4) .
C45 O2 1.393(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O3 1.340(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
N3 Co1 2.143(3) 4_654
C1N C2N 1.281(11) .
C1N C6N 1.407(13) .
C1N N1N 1.440(11) .
C2N C3N 1.265(13) .
C2N H2NA 0.9500 .
C3N C4N 1.391(14) .
C3N H3NA 0.9500 .
C4N C5N 1.358(14) .
C4N H4NA 0.9500 .
C5N C6N 1.446(14) .
C5N H5NA 0.9500 .
C6N H6NA 0.9500 .
N1N O1N 1.204(8) .
N1N O2N 1.285(10) .
C1B O1B 1.424(9) .
C1C O1C 1.486(16) .
C1G O1G 1.469(17) .
C1J O1J 1.33(4) .
C1D O1D 1.571(15) .
C1I O1I 1.36(2) .
C1E O1E 1.447(18) .
C1H O1H 1.412(17) .
N1X O1X 1.37(2) .
N1X O2X 1.35(2) .
N1X O3X 1.438(16) .
C1F O1F 1.404(15) .
C1A O1A 1.428(16) .
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
C4 C1 C2 C3 -2.4(5) . .
C6 C1 C2 C3 174.9(3) . .
C1 C2 C3 N1 -0.5(5) . .
C2 C1 C4 C5 3.5(5) . .
C6 C1 C4 C5 -173.8(3) . .
C1 C4 C5 N1 -1.7(5) . .
C4 C1 C6 N5 156.9(3) . .
C2 C1 C6 N5 -20.3(4) . .
C4 C1 C6 N4 -22.3(4) . .
C2 C1 C6 N4 160.6(3) . .
C10 C7 C8 C9 -1.4(5) . .
C12 C7 C8 C9 179.1(3) . .
C7 C8 C9 N2 -0.3(6) . .
C8 C7 C10 C11 1.1(5) . .
C12 C7 C10 C11 -179.5(3) . .
C7 C10 C11 N2 1.1(6) . .
C10 C7 C12 N6 -1.8(5) . .
C8 C7 C12 N6 177.6(3) . .
C10 C7 C12 N7 176.5(3) . .
C8 C7 C12 N7 -4.1(5) . .
C16 C13 C14 C15 -1.0(6) . .
C18 C13 C14 C15 178.4(4) . .
C13 C14 C15 N3 2.4(7) . .
C14 C13 C16 C17 -1.0(6) . .
C18 C13 C16 C17 179.6(4) . .
C13 C16 C17 N3 1.9(8) . .
C14 C13 C18 N8 -159.3(4) . .
C16 C13 C18 N8 20.1(5) . .
C14 C13 C18 N9 21.0(5) . .
C16 C13 C18 N9 -159.6(4) . .
N9 C19 C21 C20 -178.9(3) . .
N4 C19 C21 C20 0.6(5) . .
N9 C19 C21 C22 1.0(5) . .
N4 C19 C21 C22 -179.5(3) . .
N5 C20 C21 C19 0.5(5) . .
N6 C20 C21 C19 -179.1(3) . .
N5 C20 C21 C22 -179.5(3) . .
N6 C20 C21 C22 1.0(5) . .
C19 C21 C22 N8 -1.2(5) . .
C20 C21 C22 N8 178.8(3) . .
C19 C21 C22 N7 178.8(3) . .
C20 C21 C22 N7 -1.2(5) . .
C36 C35 C38 C39 4.6(7) . .
C40 C35 C38 C39 -173.3(4) . .
C35 C38 C39 N12 -1.0(8) . .
C38 C35 C36 C37 -5.9(7) . .
C40 C35 C36 C37 171.9(4) . .
C35 C36 C37 N12 3.9(8) . .
C38 C35 C40 N17 27.3(5) . .
C36 C35 C40 N17 -150.5(4) . .
C38 C35 C40 N18 -153.6(4) . .
C36 C35 C40 N18 28.6(5) . .
C30 C29 C32 C33 0.3(6) . .
C34 C29 C32 C33 -178.2(3) . .
C29 C32 C33 N11 0.2(6) . .
C32 C29 C30 C31 -0.3(6) . .
C34 C29 C30 C31 178.2(4) . .
C29 C30 C31 N11 -0.1(7) . .
C30 C29 C34 N15 155.4(4) . .
C32 C29 C34 N15 -26.1(5) . .
C30 C29 C34 N16 -23.9(5) . .
C32 C29 C34 N16 154.6(3) . .
C24 C23 C26 C27 1.6(5) . .
C28 C23 C26 C27 -176.9(3) . .
C23 C26 C27 N10 -2.0(5) . .
C26 C23 C24 C25 -0.2(6) . .
C28 C23 C24 C25 178.3(4) . .
C23 C24 C25 N10 -1.0(6) . .
C26 C23 C28 N13 -9.9(5) . .
C24 C23 C28 N13 171.6(3) . .
C26 C23 C28 N14 167.9(3) . .
C24 C23 C28 N14 -10.5(5) . .
N16 C44 C43 C41 -176.1(3) . .
N17 C44 C43 C41 2.0(5) . .
N16 C44 C43 C42 -0.7(5) . .
N17 C44 C43 C42 177.4(3) . .
N18 C41 C43 C44 -0.3(5) . .
N13 C41 C43 C44 177.3(3) . .
N18 C41 C43 C42 -175.8(3) . .
N13 C41 C43 C42 1.9(5) . .
C44 C43 C42 N15 -0.4(5) . .
C41 C43 C42 N15 175.1(3) . .
C44 C43 C42 N14 -179.3(3) . .
C41 C43 C42 N14 -3.8(5) . .
C2 C3 N1 C5 2.4(5) . .
C2 C3 N1 Co1 -165.1(3) . .
C4 C5 N1 C3 -1.3(5) . .
C4 C5 N1 Co1 166.3(3) . .
O1 Co1 N1 C3 85.2(3) . .
O2 Co1 N1 C3 175.8(2) . .
O3 Co1 N1 C3 79.6(10) . .
N3 Co1 N1 C3 -96.2(3) 4_655 .
N10 Co1 N1 C3 -6.5(3) . .
O1 Co1 N1 C5 -81.8(3) . .
O2 Co1 N1 C5 8.8(3) . .
O3 Co1 N1 C5 -87.4(10) . .
N3 Co1 N1 C5 96.8(3) 4_655 .
N10 Co1 N1 C5 -173.5(3) . .
C8 C9 N2 C11 2.4(5) . .
C10 C11 N2 C9 -2.8(6) . .
C14 C15 N3 C17 -1.6(6) . .
C14 C15 N3 Co1 171.2(3) . 4_654
C16 C17 N3 C15 -0.6(7) . .
C16 C17 N3 Co1 -173.3(4) . 4_654
N5 C6 N4 C19 -1.9(5) . .
C1 C6 N4 C19 177.1(3) . .
N9 C19 N4 C6 179.5(3) . .
C21 C19 N4 C6 0.0(4) . .
N4 C6 N5 C20 3.0(5) . .
C1 C6 N5 C20 -176.0(3) . .
N6 C20 N5 C6 177.5(3) . .
C21 C20 N5 C6 -2.0(4) . .
N7 C12 N6 C20 -1.0(5) . .
C7 C12 N6 C20 177.1(3) . .
N5 C20 N6 C12 -179.5(3) . .
C21 C20 N6 C12 0.0(4) . .
N6 C12 N7 C22 0.8(5) . .
C7 C12 N7 C22 -177.3(3) . .
N8 C22 N7 C12 -179.6(3) . .
C21 C22 N7 C12 0.4(4) . .
N9 C18 N8 C22 -1.2(5) . .
C13 C18 N8 C22 179.2(3) . .
N7 C22 N8 C18 -178.8(3) . .
C21 C22 N8 C18 1.2(4) . .
N8 C18 N9 C19 1.0(5) . .
C13 C18 N9 C19 -179.4(3) . .
N4 C19 N9 C18 179.6(3) . .
C21 C19 N9 C18 -0.9(4) . .
C26 C27 N10 C25 0.9(5) . .
C26 C27 N10 Co1 170.3(3) . .
C24 C25 N10 C27 0.7(6) . .
C24 C25 N10 Co1 -168.9(3) . .
O1 Co1 N10 C27 -24.6(3) . .
O2 Co1 N10 C27 -135.6(8) . .
O3 Co1 N10 C27 -110.1(3) . .
N3 Co1 N10 C27 158.0(3) 4_655 .
N1 Co1 N10 C27 63.7(3) . .
O1 Co1 N10 C25 144.4(3) . .
O2 Co1 N10 C25 33.4(10) . .
O3 Co1 N10 C25 58.9(3) . .
N3 Co1 N10 C25 -33.0(3) 4_655 .
N1 Co1 N10 C25 -127.4(3) . .
C30 C31 N11 C33 0.6(6) . .
C32 C33 N11 C31 -0.6(6) . .
C38 C39 N12 C37 -1.2(7) . .
C36 C37 N12 C39 -0.3(8) . .
N14 C28 N13 C41 -1.6(5) . .
C23 C28 N13 C41 175.9(3) . .
N18 C41 N13 C28 178.4(3) . .
C43 C41 N13 C28 0.7(4) . .
N13 C28 N14 C42 -0.3(5) . .
C23 C28 N14 C42 -177.8(3) . .
N15 C42 N14 C28 -175.9(3) . .
C43 C42 N14 C28 3.0(5) . .
N16 C34 N15 C42 2.7(5) . .
C29 C34 N15 C42 -176.5(3) . .
N14 C42 N15 C34 178.5(3) . .
C43 C42 N15 C34 -0.4(5) . .
N15 C34 N16 C44 -3.7(5) . .
C29 C34 N16 C44 175.5(3) . .
N17 C44 N16 C34 -175.7(3) . .
C43 C44 N16 C34 2.5(5) . .
N18 C40 N17 C44 0.4(5) . .
C35 C40 N17 C44 179.4(3) . .
N16 C44 N17 C40 176.2(3) . .
C43 C44 N17 C40 -1.9(5) . .
N13 C41 N18 C40 -178.7(3) . .
C43 C41 N18 C40 -1.1(5) . .
N17 C40 N18 C41 1.1(5) . .
C35 C40 N18 C41 -177.8(3) . .
O1 Co1 O2 C45 -18.6(6) . .
O3 Co1 O2 C45 67.1(6) . .
N3 Co1 O2 C45 159.0(6) 4_655 .
N10 Co1 O2 C45 92.5(10) . .
N1 Co1 O2 C45 -106.7(6) . .
O1 Co1 O3 C46 76.3(5) . .
O2 Co1 O3 C46 -14.5(5) . .
N3 Co1 O3 C46 -102.3(5) 4_655 .
N10 Co1 O3 C46 168.5(5) . .
N1 Co1 O3 C46 81.9(11) . .
C6N C1N C2N C3N 1.1(12) . .
N1N C1N C2N C3N -179.4(7) . .
C1N C2N C3N C4N 0.2(12) . .
C2N C3N C4N C5N -0.9(12) . .
C3N C4N C5N C6N 0.3(10) . .
C2N C1N C6N C5N -1.6(10) . .
N1N C1N C6N C5N 178.8(6) . .
C4N C5N C6N C1N 0.9(9) . .
C2N C1N N1N O1N 179.0(8) . .
C6N C1N N1N O1N -1.5(10) . .
C2N C1N N1N O2N -3.8(11) . .
C6N C1N N1N O2N 175.8(6) . .
