#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505505.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_4505505
loop_
_publ_author_name
'Ali, Afsar'
'Hundal, Geeta'
'Gupta, Rajeev'
_publ_section_title
;
 Co3+-Based Building Blocks with Appended Phenol and Catechol Groups:
 Examples of Placing Hydrogen-Bond Donors and Acceptors in a Single
 Molecule
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1308
_journal_paper_doi               10.1021/cg201369g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C44 H42 Co N6 Na O10'
_chemical_formula_weight         896.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 101.633(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9491(7)
_cell_length_b                   18.6397(7)
_cell_length_c                   16.7980(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4277.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28048
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.9191
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                6752
_reflns_number_total             10169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201369g_si_001.cif
_cod_data_source_block           1P
_cod_original_cell_volume        4277.9(4)
_cod_database_code               4505505
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
C1 C 0.3752(2) 0.22618(14) 0.68321(19) 0.0252(6) Uani 1 1 d .
C2 C 0.3952(2) 0.29066(15) 0.6495(2) 0.0328(7) Uani 1 1 d .
H2 H 0.4061 0.3320 0.6809 0.039 Uiso 1 1 calc R
C3 C 0.3985(2) 0.29216(16) 0.5676(2) 0.0366(8) Uani 1 1 d .
H3 H 0.4120 0.3350 0.5437 0.044 Uiso 1 1 calc R
C4 C 0.3821(2) 0.23051(15) 0.5211(2) 0.0349(7) Uani 1 1 d .
H4 H 0.3832 0.2314 0.4660 0.042 Uiso 1 1 calc R
C5 C 0.3639(2) 0.16740(15) 0.5590(2) 0.0270(6) Uani 1 1 d .
C6 C 0.3484(2) 0.09391(15) 0.5218(2) 0.0276(6) Uani 1 1 d .
C7 C 0.3191(2) -0.02780(15) 0.5537(2) 0.0290(6) Uani 1 1 d .
C8 C 0.2292(2) -0.06260(18) 0.5452(2) 0.0404(8) Uani 1 1 d .
H8 H 0.1733 -0.0363 0.5478 0.048 Uiso 1 1 calc R
C9 C 0.2226(3) -0.13601(19) 0.5330(3) 0.0506(10) Uani 1 1 d .
H9 H 0.1622 -0.1588 0.5269 0.061 Uiso 1 1 calc R
C10 C 0.3060(3) -0.17571(17) 0.5299(3) 0.0481(10) Uani 1 1 d .
C11 C 0.3943(3) -0.14210(17) 0.5368(2) 0.0404(8) Uani 1 1 d .
H11 H 0.4499 -0.1685 0.5334 0.048 Uiso 1 1 calc R
C12 C 0.4008(2) -0.06772(16) 0.5489(2) 0.0346(7) Uani 1 1 d .
H12 H 0.4611 -0.0450 0.5539 0.042 Uiso 1 1 calc R
C13 C 0.3683(4) -0.2890(2) 0.5009(4) 0.097(2) Uani 1 1 d .
H13A H 0.3487 -0.3384 0.4934 0.146 Uiso 1 1 calc R
H13B H 0.4229 -0.2852 0.5457 0.146 Uiso 1 1 calc R
H13C H 0.3868 -0.2715 0.4524 0.146 Uiso 1 1 calc R
C14 C 0.3635(2) 0.21288(14) 0.7687(2) 0.0267(6) Uani 1 1 d .
C15 C 0.3241(2) 0.11895(15) 0.8543(2) 0.0317(7) Uani 1 1 d .
C16 C 0.2395(3) 0.1434(2) 0.8792(3) 0.0492(9) Uani 1 1 d .
H16 H 0.2023 0.1795 0.8495 0.059 Uiso 1 1 calc R
C17 C 0.2105(3) 0.1157(2) 0.9455(3) 0.0581(11) Uani 1 1 d .
H17 H 0.1554 0.1340 0.9618 0.070 Uiso 1 1 calc R
C18 C 0.2617(3) 0.0617(2) 0.9875(3) 0.0562(11) Uani 1 1 d .
C19 C 0.3454(3) 0.03617(19) 0.9675(3) 0.0592(12) Uani 1 1 d .
H19 H 0.3811 -0.0001 0.9980 0.071 Uiso 1 1 calc R
C20 C 0.3776(3) 0.06620(18) 0.8985(2) 0.0461(9) Uani 1 1 d .
H20 H 0.4347 0.0497 0.8842 0.055 Uiso 1 1 calc R
C21 C 0.2725(5) -0.0157(3) 1.0989(4) 0.100(2) Uani 1 1 d .
H21A H 0.2391 -0.0281 1.1416 0.150 Uiso 1 1 calc R
H21B H 0.3375 0.0004 1.1220 0.150 Uiso 1 1 calc R
H21C H 0.2759 -0.0569 1.0654 0.150 Uiso 1 1 calc R
C22 C 0.2102(2) -0.01875(16) 0.7299(2) 0.0364(8) Uani 1 1 d .
C23 C 0.1850(3) -0.08556(18) 0.7569(3) 0.0505(10) Uani 1 1 d .
H23 H 0.1208 -0.0956 0.7608 0.061 Uiso 1 1 calc R
C24 C 0.2570(3) -0.13603(18) 0.7774(3) 0.0545(11) Uani 1 1 d .
H24 H 0.2412 -0.1810 0.7951 0.065 Uiso 1 1 calc R
C25 C 0.3524(3) -0.12152(17) 0.7723(3) 0.0471(10) Uani 1 1 d .
H25 H 0.4009 -0.1562 0.7855 0.056 Uiso 1 1 calc R
C26 C 0.3741(2) -0.05301(15) 0.7467(2) 0.0303(7) Uani 1 1 d .
C27 C 0.1426(2) 0.04132(18) 0.6956(2) 0.0388(8) Uani 1 1 d .
C28 C 0.1360(2) 0.15041(17) 0.6212(2) 0.0345(7) Uani 1 1 d .
C29 C 0.1349(2) 0.21857(18) 0.6536(3) 0.0420(8) Uani 1 1 d .
H29 H 0.1676 0.2271 0.7067 0.050 Uiso 1 1 calc R
C30 C 0.0859(3) 0.2744(2) 0.6082(3) 0.0533(10) Uani 1 1 d .
H30 H 0.0856 0.3199 0.6309 0.064 Uiso 1 1 calc R
C31 C 0.0379(3) 0.2623(2) 0.5297(3) 0.0501(10) Uani 1 1 d .
C32 C 0.0377(3) 0.1957(2) 0.4966(3) 0.0572(11) Uani 1 1 d .
H32 H 0.0045 0.1874 0.4436 0.069 Uiso 1 1 calc R
C33 C 0.0879(3) 0.1393(2) 0.5426(3) 0.0489(9) Uani 1 1 d .
H33 H 0.0885 0.0939 0.5196 0.059 Uiso 1 1 calc R
C34 C -0.0618(4) 0.3115(3) 0.4093(4) 0.102(2) Uani 1 1 d .
H34A H -0.0909 0.3562 0.3887 0.153 Uiso 1 1 calc R
H34B H -0.1122 0.2764 0.4090 0.153 Uiso 1 1 calc R
H34C H -0.0180 0.2953 0.3757 0.153 Uiso 1 1 calc R
C35 C 0.4713(2) -0.02488(15) 0.7375(2) 0.0280(6) Uani 1 1 d .
C36 C 0.5554(2) 0.08209(14) 0.7160(2) 0.0272(6) Uani 1 1 d .
C37 C 0.5840(2) 0.13722(17) 0.7715(2) 0.0363(8) Uani 1 1 d .
H37 H 0.5438 0.1500 0.8072 0.044 Uiso 1 1 calc R
C38 C 0.6712(2) 0.17322(17) 0.7744(2) 0.0410(8) Uani 1 1 d .
H38 H 0.6892 0.2101 0.8117 0.049 Uiso 1 1 calc R
C39 C 0.7319(2) 0.15461(17) 0.7218(2) 0.0365(8) Uani 1 1 d .
C40 C 0.7040(2) 0.10104(18) 0.6653(2) 0.0392(8) Uani 1 1 d .
H40 H 0.7437 0.0889 0.6290 0.047 Uiso 1 1 calc R
C41 C 0.6154(2) 0.06513(16) 0.6630(2) 0.0341(7) Uani 1 1 d .
H41 H 0.5966 0.0290 0.6249 0.041 Uiso 1 1 calc R
C42 C 0.8858(3) 0.1724(3) 0.6822(4) 0.0809(17) Uani 1 1 d .
H42A H 0.9420 0.2032 0.6942 0.121 Uiso 1 1 calc R
H42B H 0.8558 0.1766 0.6257 0.121 Uiso 1 1 calc R
H42C H 0.9056 0.1236 0.6942 0.121 Uiso 1 1 calc R
C43 C 0.0074(5) -0.0167(4) 0.8851(5) 0.108(2) Uani 1 1 d .
H43A H 0.0762 -0.0169 0.8851 0.162 Uiso 1 1 calc R
H43B H -0.0096 -0.0596 0.9106 0.162 Uiso 1 1 calc R
H43C H -0.0081 0.0244 0.9146 0.162 Uiso 1 1 calc R
C44 C 0.1302(5) 0.3686(4) 0.8299(5) 0.130(3) Uani 1 1 d .
H44A H 0.0615 0.3742 0.8082 0.195 Uiso 1 1 calc R
H44B H 0.1475 0.3942 0.8803 0.195 Uiso 1 1 calc R
H44C H 0.1451 0.3186 0.8391 0.195 Uiso 1 1 calc R
N1 N 0.36086(16) 0.16692(12) 0.63796(15) 0.0232(5) Uani 1 1 d .
N2 N 0.32690(17) 0.04633(12) 0.57408(16) 0.0269(5) Uani 1 1 d .
N3 N 0.34641(17) 0.14342(12) 0.78075(16) 0.0272(5) Uani 1 1 d .
N4 N 0.30248(18) -0.00496(12) 0.72684(16) 0.0278(6) Uani 1 1 d .
N5 N 0.18974(18) 0.09331(13) 0.66580(18) 0.0326(6) Uani 1 1 d .
N6 N 0.46660(16) 0.04457(12) 0.71716(16) 0.0258(5) Uani 1 1 d .
O1 O 0.35595(18) 0.08407(11) 0.45006(15) 0.0371(5) Uani 1 1 d .
O2 O 0.37049(18) 0.26306(11) 0.81872(15) 0.0395(5) Uani 1 1 d .
O3 O 0.54586(15) -0.06423(11) 0.75073(16) 0.0375(6) Uani 1 1 d .
O4 O 0.05244(17) 0.03696(15) 0.6940(2) 0.0616(9) Uani 1 1 d .
O5 O 0.2907(2) -0.24852(13) 0.5169(2) 0.0746(10) Uani 1 1 d .
O6 O 0.2238(3) 0.0367(2) 1.0538(2) 0.0858(11) Uani 1 1 d .
O7 O -0.0091(2) 0.32136(17) 0.4898(2) 0.0796(11) Uani 1 1 d .
O8 O 0.81738(17) 0.19292(13) 0.7305(2) 0.0543(8) Uani 1 1 d .
O9 O -0.0450(3) -0.0136(3) 0.8056(3) 0.1241(19) Uani 1 1 d .
H9A H -0.0276 0.0215 0.7828 0.149 Uiso 1 1 calc R
O10 O 0.1838(2) 0.3960(2) 0.7743(3) 0.0883(11) Uani 1 1 d .
H10 H 0.1337 0.4296 0.7492 0.106 Uiso 1 1 d .
Na1 Na 0.34887(10) 0.38591(7) 0.82046(9) 0.0389(3) Uani 1 1 d .
Co1 Co 0.33253(3) 0.082037(18) 0.68441(3) 0.02353(13) Uani 1 1 d .
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'
Na Na 0.0362 0.0249 '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
N1 C1 C2 120.4(3) . .
N1 C1 C14 112.1(2) . .
C2 C1 C14 127.4(3) . .
C1 C2 C3 118.4(3) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 120.6(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.1(3) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
N1 C5 C4 120.5(3) . .
N1 C5 C6 112.1(3) . .
C4 C5 C6 127.4(3) . .
O1 C6 N2 128.2(3) . .
O1 C6 C5 120.3(3) . .
N2 C6 C5 111.5(3) . .
C12 C7 C8 118.7(3) . .
C12 C7 N2 121.0(3) . .
C8 C7 N2 120.0(3) . .
C9 C8 C7 120.5(3) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.1(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 O5 124.8(3) . .
C11 C10 C9 120.0(3) . .
O5 C10 C9 115.2(3) . .
C10 C11 C12 119.8(3) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C7 C12 C11 120.9(3) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
O5 C13 H13A 109.5 . .
O5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 C14 N3 128.0(3) . .
O2 C14 C1 120.8(3) . .
N3 C14 C1 111.2(3) . .
C20 C15 C16 118.3(3) . .
C20 C15 N3 121.2(3) . .
C16 C15 N3 120.2(3) . .
C17 C16 C15 121.7(4) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 121.4(4) . .
C17 C18 O6 114.7(4) . .
C19 C18 O6 123.9(4) . .
C18 C19 C20 119.0(4) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C15 C20 C19 119.6(4) . .
C15 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
O6 C21 H21A 109.5 . .
O6 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O6 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N4 C22 C23 119.8(3) . .
N4 C22 C27 112.4(3) . .
C23 C22 C27 127.7(3) . .
C24 C23 C22 118.4(3) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
C23 C24 C25 121.2(3) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C26 118.0(3) . .
C24 C25 H25 121.0 . .
C26 C25 H25 121.0 . .
N4 C26 C25 119.5(3) . .
N4 C26 C35 112.9(2) . .
C25 C26 C35 127.6(3) . .
O4 C27 N5 127.7(3) . .
O4 C27 C22 120.6(3) . .
N5 C27 C22 111.7(3) . .
C33 C28 C29 118.4(3) . .
C33 C28 N5 119.8(3) . .
C29 C28 N5 121.7(3) . .
C28 C29 C30 121.1(4) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C31 C30 C29 119.7(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 120.2(3) . .
C32 C31 O7 124.5(4) . .
C30 C31 O7 115.2(4) . .
C31 C32 C33 119.9(4) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C28 C33 C32 120.6(4) . .
C28 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
O7 C34 H34A 109.5 . .
O7 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O7 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 C35 N6 127.4(3) . .
O3 C35 C26 121.0(3) . .
N6 C35 C26 111.6(2) . .
C41 C36 C37 118.3(3) . .
C41 C36 N6 122.7(3) . .
C37 C36 N6 119.0(3) . .
C38 C37 C36 120.9(3) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 120.2(3) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
O8 C39 C40 124.7(3) . .
O8 C39 C38 115.6(3) . .
C40 C39 C38 119.8(3) . .
C39 C40 C41 119.3(3) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C36 C41 C40 121.4(3) . .
C36 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
O8 C42 H42A 109.5 . .
O8 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O8 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O9 C43 H43A 109.5 . .
O9 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O9 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O10 C44 H44A 109.5 . .
O10 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O10 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C1 N1 C5 122.0(2) . .
C1 N1 Co1 119.4(2) . .
C5 N1 Co1 118.61(19) . .
C6 N2 C7 120.5(3) . .
C6 N2 Co1 115.44(19) . .
C7 N2 Co1 123.1(2) . .
C14 N3 C15 121.5(3) . .
C14 N3 Co1 115.5(2) . .
C15 N3 Co1 122.18(18) . .
C22 N4 C26 123.0(3) . .
C22 N4 Co1 118.8(2) . .
C26 N4 Co1 117.9(2) . .
C27 N5 C28 119.8(3) . .
C27 N5 Co1 115.2(2) . .
C28 N5 Co1 124.9(2) . .
C35 N6 C36 118.7(2) . .
C35 N6 Co1 114.17(18) . .
C36 N6 Co1 126.95(17) . .
C6 O1 Na1 155.9(2) . 4_565
C14 O2 Na1 139.4(2) . .
C35 O3 Na1 138.3(2) . 2_646
C10 O5 C13 117.6(3) . .
C21 O6 C18 117.5(5) . .
C31 O7 C34 117.6(4) . .
C39 O8 C42 117.8(3) . .
C43 O9 H9A 109.5 . .
C44 O10 Na1 112.3(4) . .
C44 O10 H10 95.2 . .
Na1 O10 H10 142.2 . .
O1 Na1 O3 120.34(10) 4_566 2_656
O1 Na1 O10 98.85(14) 4_566 .
O3 Na1 O10 120.13(13) 2_656 .
O1 Na1 O2 106.31(10) 4_566 .
O3 Na1 O2 107.40(9) 2_656 .
O10 Na1 O2 101.69(13) . .
N1 Co1 N4 177.62(11) . .
N1 Co1 N2 82.07(10) . .
N4 Co1 N2 95.60(11) . .
N1 Co1 N3 81.62(10) . .
N4 Co1 N3 100.70(11) . .
N2 Co1 N3 163.69(10) . .
N1 Co1 N5 97.93(10) . .
N4 Co1 N5 81.61(11) . .
N2 Co1 N5 92.29(11) . .
N3 Co1 N5 89.83(11) . .
N1 Co1 N6 98.64(10) . .
N4 Co1 N6 81.83(10) . .
N2 Co1 N6 89.92(10) . .
N3 Co1 N6 92.65(10) . .
N5 Co1 N6 163.43(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(4) .
C1 C2 1.381(4) .
C1 C14 1.498(4) .
C2 C3 1.386(5) .
C2 H2 0.9300 .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.385(4) .
C4 H4 0.9300 .
C5 N1 1.335(4) .
C5 C6 1.503(4) .
C6 O1 1.244(4) .
C6 N2 1.325(4) .
C7 C12 1.377(4) .
C7 C8 1.393(4) .
C7 N2 1.423(4) .
C8 C9 1.384(5) .
C8 H8 0.9300 .
C9 C10 1.388(5) .
C9 H9 0.9300 .
C10 C11 1.366(5) .
C10 O5 1.384(4) .
C11 C12 1.402(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O5 1.390(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O2 1.248(4) .
C14 N3 1.339(3) .
C15 C20 1.361(5) .
C15 C16 1.405(5) .
C15 N3 1.410(4) .
C16 C17 1.362(6) .
C16 H16 0.9300 .
C17 C18 1.349(6) .
C17 H17 0.9300 .
C18 C19 1.364(6) .
C18 O6 1.405(5) .
C19 C20 1.438(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O6 1.334(6) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N4 1.324(4) .
C22 C23 1.394(4) .
C22 C27 1.502(5) .
C23 C24 1.368(5) .
C23 H23 0.9300 .
C24 C25 1.378(5) .
C24 H24 0.9300 .
C25 C26 1.400(4) .
C25 H25 0.9300 .
C26 N4 1.333(4) .
C26 C35 1.491(4) .
C27 O4 1.255(4) .
C27 N5 1.325(4) .
C28 C33 1.370(5) .
C28 C29 1.383(5) .
C28 N5 1.425(4) .
C29 C30 1.387(5) .
C29 H29 0.9300 .
C30 C31 1.371(6) .
C30 H30 0.9300 .
C31 C32 1.361(6) .
C31 O7 1.383(4) .
C32 C33 1.405(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O7 1.414(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 O3 1.256(3) .
C35 N6 1.337(3) .
C36 C41 1.375(5) .
C36 C37 1.391(4) .
C36 N6 1.426(4) .
C37 C38 1.382(4) .
C37 H37 0.9300 .
C38 C39 1.384(5) .
C38 H38 0.9300 .
C39 O8 1.372(4) .
C39 C40 1.379(5) .
C40 C41 1.400(5) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O8 1.424(5) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O9 1.388(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O10 1.405(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
N1 Co1 1.842(2) .
N2 Co1 1.956(3) .
N3 Co1 1.959(3) .
N4 Co1 1.853(2) .
N5 Co1 1.964(2) .
N6 Co1 1.968(2) .
O1 Na1 2.231(3) 4_565
O2 Na1 2.311(2) .
O3 Na1 2.271(3) 2_646
O9 H9A 0.8200 .
O10 Na1 2.285(3) .
O10 H10 0.9690 .
Na1 O1 2.231(3) 4_566
Na1 O3 2.271(3) 2_656
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_4
N1 C1 C2 C3 0.9(4) .
C14 C1 C2 C3 -177.0(3) .
C1 C2 C3 C4 0.1(5) .
C2 C3 C4 C5 -1.1(5) .
C3 C4 C5 N1 1.1(5) .
C3 C4 C5 C6 -177.2(3) .
N1 C5 C6 O1 -174.9(3) .
C4 C5 C6 O1 3.5(5) .
N1 C5 C6 N2 5.4(3) .
C4 C5 C6 N2 -176.2(3) .
C12 C7 C8 C9 0.6(6) .
N2 C7 C8 C9 -173.9(4) .
C7 C8 C9 C10 0.6(6) .
C8 C9 C10 C11 -1.6(7) .
C8 C9 C10 O5 -179.7(4) .
O5 C10 C11 C12 179.3(4) .
C9 C10 C11 C12 1.5(6) .
C8 C7 C12 C11 -0.7(5) .
N2 C7 C12 C11 173.6(3) .
C10 C11 C12 C7 -0.3(6) .
N1 C1 C14 O2 -177.1(3) .
C2 C1 C14 O2 0.9(5) .
N1 C1 C14 N3 3.2(3) .
C2 C1 C14 N3 -178.7(3) .
C20 C15 C16 C17 -0.1(6) .
N3 C15 C16 C17 173.4(4) .
C15 C16 C17 C18 -2.2(7) .
C16 C17 C18 C19 3.2(7) .
C16 C17 C18 O6 -178.9(4) .
C17 C18 C19 C20 -1.9(6) .
O6 C18 C19 C20 -179.6(4) .
C16 C15 C20 C19 1.4(5) .
N3 C15 C20 C19 -172.0(3) .
C18 C19 C20 C15 -0.4(6) .
N4 C22 C23 C24 -1.8(6) .
C27 C22 C23 C24 172.6(4) .
C22 C23 C24 C25 0.5(7) .
C23 C24 C25 C26 1.0(7) .
C24 C25 C26 N4 -1.2(6) .
C24 C25 C26 C35 179.3(4) .
N4 C22 C27 O4 -179.9(4) .
C23 C22 C27 O4 5.4(7) .
N4 C22 C27 N5 3.4(5) .
C23 C22 C27 N5 -171.3(4) .
C33 C28 C29 C30 0.4(5) .
N5 C28 C29 C30 177.1(3) .
C28 C29 C30 C31 -0.3(6) .
C29 C30 C31 C32 0.4(6) .
C29 C30 C31 O7 179.7(4) .
C30 C31 C32 C33 -0.8(6) .
O7 C31 C32 C33 -179.9(4) .
C29 C28 C33 C32 -0.8(6) .
N5 C28 C33 C32 -177.5(3) .
C31 C32 C33 C28 0.9(6) .
N4 C26 C35 O3 -177.3(3) .
C25 C26 C35 O3 2.2(6) .
N4 C26 C35 N6 4.9(4) .
C25 C26 C35 N6 -175.7(4) .
C41 C36 C37 C38 -1.1(5) .
N6 C36 C37 C38 177.7(3) .
C36 C37 C38 C39 -0.2(5) .
C37 C38 C39 O8 -179.0(3) .
C37 C38 C39 C40 1.5(5) .
O8 C39 C40 C41 179.2(3) .
C38 C39 C40 C41 -1.4(5) .
C37 C36 C41 C40 1.2(5) .
N6 C36 C41 C40 -177.5(3) .
C39 C40 C41 C36 0.0(5) .
C2 C1 N1 C5 -0.9(4) .
C14 C1 N1 C5 177.3(2) .
C2 C1 N1 Co1 -179.1(2) .
C14 C1 N1 Co1 -0.9(3) .
C4 C5 N1 C1 -0.1(4) .
C6 C5 N1 C1 178.4(2) .
C4 C5 N1 Co1 178.1(2) .
C6 C5 N1 Co1 -3.4(3) .
O1 C6 N2 C7 6.6(5) .
C5 C6 N2 C7 -173.7(2) .
O1 C6 N2 Co1 175.3(3) .
C5 C6 N2 Co1 -5.0(3) .
C12 C7 N2 C6 71.2(4) .
C8 C7 N2 C6 -114.5(3) .
C12 C7 N2 Co1 -96.6(3) .
C8 C7 N2 Co1 77.7(4) .
O2 C14 N3 C15 6.3(5) .
C1 C14 N3 C15 -174.1(3) .
O2 C14 N3 Co1 176.3(2) .
C1 C14 N3 Co1 -4.1(3) .
C20 C15 N3 C14 -124.7(3) .
C16 C15 N3 C14 62.0(4) .
C20 C15 N3 Co1 65.9(4) .
C16 C15 N3 Co1 -107.4(3) .
C23 C22 N4 C26 1.6(5) .
C27 C22 N4 C26 -173.5(3) .
C23 C22 N4 Co1 176.0(3) .
C27 C22 N4 Co1 0.8(4) .
C25 C26 N4 C22 -0.1(5) .
C35 C26 N4 C22 179.4(3) .
C25 C26 N4 Co1 -174.5(3) .
C35 C26 N4 Co1 5.0(4) .
O4 C27 N5 C28 -4.6(6) .
C22 C27 N5 C28 171.8(3) .
O4 C27 N5 Co1 177.7(3) .
C22 C27 N5 Co1 -5.8(4) .
C33 C28 N5 C27 -76.4(5) .
C29 C28 N5 C27 107.0(4) .
C33 C28 N5 Co1 101.0(3) .
C29 C28 N5 Co1 -75.5(4) .
O3 C35 N6 C36 -5.5(5) .
C26 C35 N6 C36 172.2(3) .
O3 C35 N6 Co1 170.5(3) .
C26 C35 N6 Co1 -11.8(3) .
C41 C36 N6 C35 64.2(4) .
C37 C36 N6 C35 -114.5(3) .
C41 C36 N6 Co1 -111.3(3) .
C37 C36 N6 Co1 70.0(4) .
N2 C6 O1 Na1 150.5(4) 4_565
C5 C6 O1 Na1 -29.3(7) 4_565
N3 C14 O2 Na1 -154.0(2) .
C1 C14 O2 Na1 26.4(5) .
N6 C35 O3 Na1 -69.3(5) 2_646
C26 C35 O3 Na1 113.2(3) 2_646
C11 C10 O5 C13 -7.5(7) .
C9 C10 O5 C13 170.4(5) .
C17 C18 O6 C21 -178.6(5) .
C19 C18 O6 C21 -0.7(7) .
C32 C31 O7 C34 0.7(7) .
C30 C31 O7 C34 -178.5(5) .
C40 C39 O8 C42 -5.1(6) .
C38 C39 O8 C42 175.4(4) .
C44 O10 Na1 O1 -40.9(5) 4_566
C44 O10 Na1 O3 -173.9(4) 2_656
C44 O10 Na1 O2 67.9(5) .
C14 O2 Na1 O1 169.2(3) 4_566
C14 O2 Na1 O3 -60.8(3) 2_656
C14 O2 Na1 O10 66.3(3) .
C1 N1 Co1 N4 166(2) .
C5 N1 Co1 N4 -12(3) .
C1 N1 Co1 N2 178.9(2) .
C5 N1 Co1 N2 0.6(2) .
C1 N1 Co1 N3 -1.0(2) .
C5 N1 Co1 N3 -179.3(2) .
C1 N1 Co1 N5 87.7(2) .
C5 N1 Co1 N5 -90.6(2) .
C1 N1 Co1 N6 -92.4(2) .
C5 N1 Co1 N6 89.3(2) .
C22 N4 Co1 N1 -82(2) .
C26 N4 Co1 N1 92(2) .
C22 N4 Co1 N2 -94.6(3) .
C26 N4 Co1 N2 80.0(2) .
C22 N4 Co1 N3 85.1(3) .
C26 N4 Co1 N3 -100.2(2) .
C22 N4 Co1 N5 -3.1(3) .
C26 N4 Co1 N5 171.5(3) .
C22 N4 Co1 N6 176.3(3) .
C26 N4 Co1 N6 -9.1(2) .
C6 N2 Co1 N1 2.7(2) .
C7 N2 Co1 N1 171.1(2) .
C6 N2 Co1 N4 -177.8(2) .
C7 N2 Co1 N4 -9.4(2) .
C6 N2 Co1 N3 3.2(5) .
C7 N2 Co1 N3 171.5(3) .
C6 N2 Co1 N5 100.4(2) .
C7 N2 Co1 N5 -91.2(2) .
C6 N2 Co1 N6 -96.0(2) .
C7 N2 Co1 N6 72.3(2) .
C14 N3 Co1 N1 3.0(2) .
C15 N3 Co1 N1 172.9(2) .
C14 N3 Co1 N4 -176.5(2) .
C15 N3 Co1 N4 -6.5(2) .
C14 N3 Co1 N2 2.5(5) .
C15 N3 Co1 N2 172.5(3) .
C14 N3 Co1 N5 -95.1(2) .
C15 N3 Co1 N5 74.9(2) .
C14 N3 Co1 N6 101.3(2) .
C15 N3 Co1 N6 -88.7(2) .
C27 N5 Co1 N1 -177.2(3) .
C28 N5 Co1 N1 5.2(3) .
C27 N5 Co1 N4 5.1(3) .
C28 N5 Co1 N4 -172.4(3) .
C27 N5 Co1 N2 100.5(3) .
C28 N5 Co1 N2 -77.1(3) .
C27 N5 Co1 N3 -95.7(3) .
C28 N5 Co1 N3 86.8(3) .
C27 N5 Co1 N6 3.0(6) .
C28 N5 Co1 N6 -174.5(3) .
C35 N6 Co1 N1 -165.9(2) .
C36 N6 Co1 N1 9.7(3) .
C35 N6 Co1 N4 11.8(2) .
C36 N6 Co1 N4 -172.6(3) .
C35 N6 Co1 N2 -83.9(2) .
C36 N6 Co1 N2 91.7(3) .
C35 N6 Co1 N3 112.2(2) .
C36 N6 Co1 N3 -72.2(3) .
C35 N6 Co1 N5 13.8(5) .
C36 N6 Co1 N5 -170.6(4) .
