#------------------------------------------------------------------------------
#$Date: 2017-08-05 21:43:52 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126214.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_4126214
loop_
_publ_author_name
'Andrez, Julie'
'Guidal, Valentin'
'Scopelliti, Rosario'
'Pécaut, Jacques'
'Gambarelli, Serge'
'Mazzanti, Marinella'
_publ_section_title
;
 Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported
 by Tetradentate Schiff Bases.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8628
_journal_page_last               8638
_journal_paper_doi               10.1021/jacs.7b03604
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C64 H56 Co2 N8 Na2 O8, 2(C18 H36 N2 Na O6), 6(C5 H5 N)'
_chemical_formula_sum            'C130 H158 Co2 N18 Na4 O20'
_chemical_formula_weight         2502.56
_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
_audit_update_record
;
2016-03-16 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.583(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4591(11)
_cell_length_b                   24.504(4)
_cell_length_c                   19.268(3)
_cell_measurement_reflns_used    101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     6283.5(15)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2011 (M.C.Burla et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1346
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62719
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         10934
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1876
_refine_ls_R_factor_gt           0.0983
_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)+(0.0357P)²+51.2873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                6150
_reflns_number_total             10934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b03604_si_008.cif
_cod_data_source_block           ja557
_cod_depositor_comments
'Adding full bibliography for 4126214--4126217.cif.'
_cod_original_cell_volume        6283.3(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4126214
_publcif_datablock.id            {07ec7326-42dc-4a34-af08-1a30c43ffdae}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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
Co1 Co 0.46565(7) 0.37171(4) 0.47845(5) 0.0206(2) Uani 1 1 d .
Na1 Na 0.4794(2) 0.33512(12) 0.31633(14) 0.0309(7) Uani 1 1 d .
O1 O 0.5014(3) 0.30978(19) 0.4313(2) 0.0239(11) Uani 1 1 d .
O2 O 0.4698(3) 0.4073(2) 0.3898(2) 0.0236(11) Uani 1 1 d .
O3 O 0.5706(4) 0.2387(2) 0.3494(3) 0.0337(13) Uani 1 1 d .
O4 O 0.4034(4) 0.4186(2) 0.2557(2) 0.0333(13) Uani 1 1 d .
N1 N 0.4494(4) 0.3365(2) 0.5606(3) 0.0189(13) Uani 1 1 d .
N2 N 0.4350(4) 0.4350(2) 0.5237(3) 0.0227(14) Uani 1 1 d .
N31 N 0.3413(5) 0.2782(3) 0.2514(3) 0.0322(16) Uani 1 1 d .
N32 N 0.6012(5) 0.3461(3) 0.2325(3) 0.0392(18) Uani 1 1 d .
C1 C 0.5119(5) 0.2593(3) 0.4556(4) 0.0215(16) Uani 1 1 d .
C2 C 0.5481(5) 0.2186(3) 0.4134(4) 0.0253(17) Uani 1 1 d .
C3 C 0.5587(5) 0.1644(3) 0.4339(4) 0.0316(19) Uani 1 1 d .
H3 H 0.5831 0.1382 0.4043 0.038 Uiso 1 1 calc R
C4 C 0.5332(6) 0.1490(3) 0.4987(4) 0.0342(19) Uani 1 1 d .
H4 H 0.5394 0.1119 0.5132 0.041 Uiso 1 1 calc R
C5 C 0.4991(5) 0.1871(3) 0.5415(4) 0.0268(17) Uani 1 1 d .
H5 H 0.4828 0.1756 0.5855 0.032 Uiso 1 1 calc R
C6 C 0.4871(5) 0.2434(3) 0.5225(4) 0.0231(16) Uani 1 1 d .
C7 C 0.4564(5) 0.2820(3) 0.5702(4) 0.0230(16) Uani 1 1 d .
H7 H 0.4392 0.2681 0.6129 0.028 Uiso 1 1 calc R
C8 C 0.4194(5) 0.3712(3) 0.6118(3) 0.0204(15) Uani 1 1 d .
C9 C 0.3939(5) 0.3564(3) 0.6773(4) 0.0254(17) Uani 1 1 d .
H9 H 0.3957 0.3190 0.6907 0.030 Uiso 1 1 calc R
C10 C 0.3661(5) 0.3956(3) 0.7226(4) 0.0268(17) Uani 1 1 d .
H10 H 0.3473 0.3852 0.7663 0.032 Uiso 1 1 calc R
C11 C 0.3661(5) 0.4502(3) 0.7038(4) 0.0280(18) Uani 1 1 d .
H11 H 0.3491 0.4770 0.7357 0.034 Uiso 1 1 calc R
C12 C 0.3903(5) 0.4668(3) 0.6392(4) 0.0249(17) Uani 1 1 d .
H12 H 0.3899 0.5044 0.6275 0.030 Uiso 1 1 calc R
C13 C 0.4155(5) 0.4273(3) 0.5911(4) 0.0216(16) Uani 1 1 d .
C14 C 0.4429(5) 0.4901(3) 0.4961(4) 0.0221(16) Uani 1 1 d .
H14 H 0.4051 0.5157 0.5232 0.027 Uiso 1 1 calc R
C15 C 0.3980(5) 0.4937(3) 0.4184(4) 0.0221(16) Uani 1 1 d .
C16 C 0.3466(5) 0.5411(3) 0.3936(4) 0.0289(18) Uani 1 1 d .
H16 H 0.3350 0.5688 0.4259 0.035 Uiso 1 1 calc R
C17 C 0.3120(5) 0.5484(3) 0.3226(4) 0.0295(19) Uani 1 1 d .
H17 H 0.2775 0.5808 0.3063 0.035 Uiso 1 1 calc R
C18 C 0.3288(5) 0.5075(3) 0.2758(4) 0.032(2) Uani 1 1 d .
H18 H 0.3041 0.5117 0.2273 0.039 Uiso 1 1 calc R
C19 C 0.3806(5) 0.4611(3) 0.2986(4) 0.0268(17) Uani 1 1 d .
C20 C 0.4176(5) 0.4532(3) 0.3719(4) 0.0228(16) Uani 1 1 d .
C21 C 0.5979(7) 0.1985(4) 0.3007(5) 0.051(3) Uani 1 1 d .
H21A H 0.6579 0.1787 0.3223 0.076 Uiso 1 1 calc R
H21B H 0.6122 0.2169 0.2580 0.076 Uiso 1 1 calc R
H21C H 0.5423 0.1728 0.2885 0.076 Uiso 1 1 calc R
C22 C 0.3853(7) 0.4297(4) 0.1820(4) 0.047(2) Uani 1 1 d .
H22A H 0.3128 0.4331 0.1665 0.070 Uiso 1 1 calc R
H22B H 0.4119 0.3997 0.1566 0.070 Uiso 1 1 calc R
H22C H 0.4187 0.4638 0.1725 0.070 Uiso 1 1 calc R
C31 C 0.3258(5) 0.2299(3) 0.2794(4) 0.0305(19) Uani 1 1 d .
H31 H 0.3704 0.2190 0.3200 0.037 Uiso 1 1 calc R
C32 C 0.2494(6) 0.1945(3) 0.2537(4) 0.0341(19) Uani 1 1 d .
H32 H 0.2417 0.1607 0.2766 0.041 Uiso 1 1 calc R
C33 C 0.1840(6) 0.2088(3) 0.1939(4) 0.0334(19) Uani 1 1 d .
H33 H 0.1315 0.1850 0.1743 0.040 Uiso 1 1 calc R
C34 C 0.1980(5) 0.2589(3) 0.1641(4) 0.0308(19) Uani 1 1 d .
H34 H 0.1545 0.2707 0.1234 0.037 Uiso 1 1 calc R
C35 C 0.2765(6) 0.2918(3) 0.1943(4) 0.0336(19) Uani 1 1 d .
H35 H 0.2849 0.3262 0.1731 0.040 Uiso 1 1 calc R
C36 C 0.6059(9) 0.3200(4) 0.1731(5) 0.067(3) Uani 1 1 d .
H36 H 0.5562 0.2931 0.1590 0.080 Uiso 1 1 calc R
C37 C 0.6769(11) 0.3287(5) 0.1302(6) 0.082(4) Uani 1 1 d .
H37 H 0.6779 0.3078 0.0888 0.098 Uiso 1 1 calc R
C38 C 0.7452(11) 0.3683(6) 0.1492(8) 0.103(5) Uani 1 1 d .
H38 H 0.7957 0.3763 0.1211 0.124 Uiso 1 1 calc R
C39 C 0.7403(11) 0.3965(6) 0.2094(8) 0.115(6) Uani 1 1 d .
H39 H 0.7870 0.4249 0.2235 0.138 Uiso 1 1 calc R
C40 C 0.6688(8) 0.3839(4) 0.2492(5) 0.057(3) Uani 1 1 d .
H40 H 0.6676 0.4037 0.2914 0.068 Uiso 1 1 calc R
Na2 Na 0.97680(19) 0.35208(11) 0.42719(14) 0.0247(6) Uani 1 1 d .
O51 O 0.9517(7) 0.3304(3) 0.2980(3) 0.083(2) Uani 1 1 d DU
O52 O 0.9189(5) 0.2547(2) 0.3956(3) 0.0562(18) Uani 1 1 d DU
O53 O 1.1455(4) 0.3134(2) 0.4628(3) 0.0347(13) Uani 1 1 d DU
O54 O 1.0403(4) 0.3653(2) 0.5578(3) 0.0363(13) Uani 1 1 d DU
O55 O 0.9790(6) 0.4533(3) 0.4276(3) 0.068(2) Uani 1 1 d DU
O56 O 0.8075(4) 0.3936(3) 0.4147(3) 0.0512(17) Uani 1 1 d DU
N51 N 1.1177(5) 0.3976(4) 0.3571(5) 0.072(3) Uani 1 1 d DU
N52 N 0.8520(5) 0.3053(3) 0.5160(3) 0.0391(17) Uani 1 1 d DU
C51 C 1.0814(10) 0.4010(6) 0.2858(6) 0.118(5) Uani 1 1 d DU
H51A H 1.1376 0.4095 0.2599 0.141 Uiso 1 1 calc R
H51B H 1.0322 0.4312 0.2778 0.141 Uiso 1 1 calc R
C52 C 1.0352(12) 0.3524(5) 0.2597(5) 0.105(4) Uani 1 1 d DU
H52A H 1.0876 0.3240 0.2610 0.126 Uiso 1 1 calc R
H52B H 1.0066 0.3583 0.2099 0.126 Uiso 1 1 calc R
C53 C 0.9281(8) 0.2749(3) 0.2787(5) 0.052(2) Uani 1 1 d DU
H53A H 0.9908 0.2534 0.2814 0.063 Uiso 1 1 calc R
H53B H 0.8931 0.2735 0.2298 0.063 Uiso 1 1 calc R
C54 C 0.8639(6) 0.2515(4) 0.3258(5) 0.051(2) Uani 1 1 d DU
H54A H 0.8003 0.2722 0.3228 0.062 Uiso 1 1 calc R
H54B H 0.8478 0.2130 0.3131 0.062 Uiso 1 1 calc R
C55 C 0.8794(12) 0.2242(4) 0.4481(7) 0.110(4) Uani 1 1 d DU
H55A H 0.8342 0.1960 0.4239 0.133 Uiso 1 1 calc R
H55B H 0.9363 0.2047 0.4761 0.133 Uiso 1 1 calc R
C56 C 0.8290(10) 0.2500(4) 0.4933(6) 0.090(4) Uani 1 1 d DU
H56A H 0.8351 0.2272 0.5361 0.109 Uiso 1 1 calc R
H56B H 0.7572 0.2495 0.4724 0.109 Uiso 1 1 calc R
C57 C 1.2143(5) 0.3696(3) 0.3759(5) 0.042(2) Uani 1 1 d DU
H57A H 1.2580 0.3919 0.4109 0.050 Uiso 1 1 calc R
H57B H 1.2476 0.3665 0.3337 0.050 Uiso 1 1 calc R
C58 C 1.2029(6) 0.3138(3) 0.4056(4) 0.039(2) Uani 1 1 d DU
H58A H 1.1697 0.2898 0.3678 0.047 Uiso 1 1 calc R
H58B H 1.2705 0.2987 0.4221 0.047 Uiso 1 1 calc R
C59 C 1.1973(6) 0.3365(4) 0.5267(4) 0.048(2) Uani 1 1 d DU
H59A H 1.2166 0.3747 0.5184 0.057 Uiso 1 1 calc R
H59B H 1.2592 0.3154 0.5427 0.057 Uiso 1 1 calc R
C60 C 1.1300(6) 0.3350(4) 0.5812(5) 0.054(2) Uani 1 1 d DU
H60A H 1.1126 0.2967 0.5905 0.065 Uiso 1 1 calc R
H60B H 1.1649 0.3509 0.6254 0.065 Uiso 1 1 calc R
C61 C 0.9646(6) 0.3571(4) 0.6027(4) 0.046(2) Uani 1 1 d DU
H61A H 0.9185 0.3888 0.5975 0.055 Uiso 1 1 calc R
H61B H 0.9980 0.3563 0.6521 0.055 Uiso 1 1 calc R
C62 C 0.9045(6) 0.3069(3) 0.5886(4) 0.041(2) Uani 1 1 d DU
H62A H 0.9492 0.2747 0.5971 0.049 Uiso 1 1 calc R
H62B H 0.8545 0.3049 0.6214 0.049 Uiso 1 1 calc R
C63 C 1.1212(8) 0.4568(4) 0.3847(8) 0.102(4) Uani 1 1 d DU
H63A H 1.1639 0.4561 0.4313 0.122 Uiso 1 1 calc R
H63B H 1.1584 0.4782 0.3534 0.122 Uiso 1 1 calc R
C64 C 1.0360(10) 0.4874(5) 0.3929(7) 0.104(4) Uani 1 1 d DU
H64A H 1.0549 0.5208 0.4208 0.125 Uiso 1 1 calc R
H64B H 0.9988 0.4982 0.3467 0.125 Uiso 1 1 calc R
C65 C 0.8811(10) 0.4788(5) 0.4155(6) 0.092(4) Uani 1 1 d DU
H65A H 0.8846 0.5158 0.4363 0.111 Uiso 1 1 calc R
H65B H 0.8575 0.4821 0.3645 0.111 Uiso 1 1 calc R
C66 C 0.8134(8) 0.4451(4) 0.4478(6) 0.077(4) Uani 1 1 d DU
H66A H 0.8384 0.4409 0.4985 0.093 Uiso 1 1 calc R
H66B H 0.7461 0.4622 0.4426 0.093 Uiso 1 1 calc R
C67 C 0.7296(6) 0.3603(5) 0.4359(4) 0.063(3) Uani 1 1 d DU
H67A H 0.7145 0.3298 0.4022 0.075 Uiso 1 1 calc R
H67B H 0.6678 0.3824 0.4347 0.075 Uiso 1 1 calc R
C68 C 0.7586(6) 0.3376(5) 0.5078(4) 0.064(3) Uani 1 1 d DU
H68A H 0.7671 0.3681 0.5418 0.076 Uiso 1 1 calc R
H68B H 0.7033 0.3143 0.5193 0.076 Uiso 1 1 calc R
N71 N 1.2212(5) 0.0864(3) 0.3717(3) 0.0341(16) Uani 1 1 d .
C71 C 1.1242(6) 0.1007(3) 0.3529(4) 0.0312(19) Uani 1 1 d .
H71 H 1.0835 0.0783 0.3199 0.037 Uiso 1 1 calc R
C72 C 1.0806(6) 0.1458(3) 0.3785(4) 0.0345(19) Uani 1 1 d .
H72 H 1.0113 0.1536 0.3644 0.041 Uiso 1 1 calc R
C73 C 1.1401(7) 0.1796(3) 0.4253(4) 0.038(2) Uani 1 1 d .
H73 H 1.1123 0.2111 0.4439 0.045 Uiso 1 1 calc R
C74 C 1.2419(6) 0.1666(4) 0.4449(4) 0.038(2) Uani 1 1 d .
H74 H 1.2849 0.1892 0.4762 0.046 Uiso 1 1 calc R
C75 C 1.2777(6) 0.1200(4) 0.4174(4) 0.042(2) Uani 1 1 d .
H75 H 1.3464 0.1109 0.4314 0.051 Uiso 1 1 calc R
N72 N 0.9866(8) 0.5631(4) 0.2300(5) 0.071(3) Uani 1 1 d .
C76 C 0.8967(8) 0.5420(4) 0.2047(6) 0.058(3) Uani 1 1 d .
H76 H 0.8420 0.5513 0.2284 0.069 Uiso 1 1 calc R
C77 C 0.8771(8) 0.5087(4) 0.1485(6) 0.059(3) Uani 1 1 d .
H77 H 0.8107 0.4957 0.1342 0.071 Uiso 1 1 calc R
C78 C 0.9526(11) 0.4936(5) 0.1121(6) 0.082(4) Uani 1 1 d .
H78 H 0.9413 0.4707 0.0719 0.098 Uiso 1 1 calc R
C79 C 1.0491(9) 0.5146(5) 0.1390(7) 0.072(3) Uani 1 1 d .
H79 H 1.1061 0.5054 0.1176 0.086 Uiso 1 1 calc R
C80 C 1.0584(8) 0.5472(5) 0.1942(7) 0.065(3) Uani 1 1 d .
H80 H 1.1239 0.5608 0.2102 0.078 Uiso 1 1 calc R
N73 N 0.6505(6) 0.5798(3) 0.0741(4) 0.055(2) Uani 1 1 d .
C81 C 0.6957(8) 0.5677(4) 0.0176(5) 0.056(3) Uani 1 1 d .
H81 H 0.7294 0.5962 -0.0029 0.067 Uiso 1 1 calc R
C82 C 0.6956(7) 0.5161(4) -0.0120(4) 0.046(2) Uani 1 1 d .
H82 H 0.7291 0.5092 -0.0512 0.055 Uiso 1 1 calc R
C83 C 0.6454(7) 0.4752(4) 0.0171(5) 0.047(2) Uani 1 1 d .
H83 H 0.6418 0.4396 -0.0025 0.057 Uiso 1 1 calc R
C84 C 0.6013(6) 0.4864(4) 0.0740(5) 0.047(2) Uani 1 1 d .
H84 H 0.5685 0.4582 0.0957 0.057 Uiso 1 1 calc R
C85 C 0.6037(7) 0.5381(4) 0.1006(5) 0.047(2) Uani 1 1 d .
H85 H 0.5704 0.5448 0.1399 0.056 Uiso 1 1 calc R
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 Co1 N2 85.7(2) . .
N1 Co1 O1 96.3(2) . .
N2 Co1 O1 177.3(2) . .
N1 Co1 O2 174.7(2) . .
N2 Co1 O2 94.4(2) . .
O1 Co1 O2 83.9(2) . .
N1 Co1 Na1 136.07(19) . .
N2 Co1 Na1 136.36(18) . .
O1 Co1 Na1 42.28(15) . .
O2 Co1 Na1 42.81(15) . .
O1 Na1 O2 67.60(18) . .
O1 Na1 N32 131.3(2) . .
O2 Na1 N32 115.1(2) . .
O1 Na1 O4 131.5(2) . .
O2 Na1 O4 66.29(18) . .
N32 Na1 O4 82.6(2) . .
O1 Na1 N31 108.2(2) . .
O2 Na1 N31 129.4(2) . .
N32 Na1 N31 104.4(2) . .
O4 Na1 N31 90.0(2) . .
O1 Na1 O3 62.76(17) . .
O2 Na1 O3 126.81(19) . .
N32 Na1 O3 85.8(2) . .
O4 Na1 O3 165.7(2) . .
N31 Na1 O3 84.7(2) . .
O1 Na1 Co1 33.49(13) . .
O2 Na1 Co1 35.01(12) . .
N32 Na1 Co1 136.60(18) . .
O4 Na1 Co1 98.28(15) . .
N31 Na1 Co1 118.97(17) . .
O3 Na1 Co1 95.90(13) . .
C1 O1 Co1 127.6(4) . .
C1 O1 Na1 126.2(4) . .
Co1 O1 Na1 104.2(2) . .
C20 O2 Co1 121.6(4) . .
C20 O2 Na1 124.4(4) . .
Co1 O2 Na1 102.2(2) . .
C2 O3 C21 116.3(6) . .
C2 O3 Na1 111.4(4) . .
C21 O3 Na1 126.4(5) . .
C19 O4 C22 115.3(6) . .
C19 O4 Na1 116.5(4) . .
C22 O4 Na1 128.1(5) . .
C7 N1 C8 121.6(6) . .
C7 N1 Co1 124.4(5) . .
C8 N1 Co1 113.7(4) . .
C13 N2 C14 120.3(6) . .
C13 N2 Co1 114.6(5) . .
C14 N2 Co1 124.7(4) . .
C31 N31 C35 115.6(6) . .
C31 N31 Na1 116.3(5) . .
C35 N31 Na1 127.9(5) . .
C40 N32 C36 115.8(8) . .
C40 N32 Na1 114.9(6) . .
C36 N32 Na1 129.3(6) . .
O1 C1 C2 119.0(6) . .
O1 C1 C6 123.0(6) . .
C2 C1 C6 118.0(6) . .
C3 C2 O3 124.1(7) . .
C3 C2 C1 122.7(7) . .
O3 C2 C1 113.2(6) . .
C2 C3 C4 119.1(7) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 120.2(7) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 122.7(7) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C7 C6 C5 120.6(7) . .
C7 C6 C1 122.0(6) . .
C5 C6 C1 117.3(7) . .
N1 C7 C6 126.2(6) . .
N1 C7 H7 116.9 . .
C6 C7 H7 116.9 . .
C9 C8 N1 127.4(6) . .
C9 C8 C13 119.7(6) . .
N1 C8 C13 112.9(6) . .
C10 C9 C8 120.7(7) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 119.7(7) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 121.5(7) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C11 C12 C13 119.8(7) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
N2 C13 C12 128.5(6) . .
N2 C13 C8 112.9(6) . .
C12 C13 C8 118.6(6) . .
N2 C14 C15 111.7(6) . .
N2 C14 C14 111.5(7) . 3_666
C15 C14 C14 108.0(7) . 3_666
N2 C14 H14 108.5 . .
C15 C14 H14 108.5 . .
C14 C14 H14 108.5 3_666 .
C20 C15 C16 120.3(7) . .
C20 C15 C14 120.3(6) . .
C16 C15 C14 119.0(6) . .
C17 C16 C15 121.3(8) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 118.8(7) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 121.0(7) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 O4 125.3(7) . .
C18 C19 C20 120.7(7) . .
O4 C19 C20 114.0(6) . .
O2 C20 C15 125.1(6) . .
O2 C20 C19 117.1(6) . .
C15 C20 C19 117.8(6) . .
O3 C21 H21A 109.5 . .
O3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N31 C31 C32 124.6(7) . .
N31 C31 H31 117.7 . .
C32 C31 H31 117.7 . .
C31 C32 C33 119.1(8) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C34 C33 C32 117.5(7) . .
C34 C33 H33 121.2 . .
C32 C33 H33 121.2 . .
C33 C34 C35 119.0(7) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
N31 C35 C34 124.2(8) . .
N31 C35 H35 117.9 . .
C34 C35 H35 117.9 . .
N32 C36 C37 125.1(10) . .
N32 C36 H36 117.4 . .
C37 C36 H36 117.4 . .
C38 C37 C36 117.1(11) . .
C38 C37 H37 121.4 . .
C36 C37 H37 121.4 . .
C37 C38 C39 118.6(11) . .
C37 C38 H38 120.7 . .
C39 C38 H38 120.7 . .
C40 C39 C38 119.8(12) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
N32 C40 C39 123.5(11) . .
N32 C40 H40 118.3 . .
C39 C40 H40 118.3 . .
O53 Na2 O56 169.5(2) . .
O53 Na2 O55 112.0(3) . .
O56 Na2 O55 66.4(3) . .
O53 Na2 O51 100.2(3) . .
O56 Na2 O51 90.3(3) . .
O55 Na2 O51 102.4(2) . .
O53 Na2 O54 67.37(18) . .
O56 Na2 O54 102.2(2) . .
O55 Na2 O54 82.4(2) . .
O51 Na2 O54 167.5(3) . .
O53 Na2 O52 86.7(2) . .
O56 Na2 O52 96.7(2) . .
O55 Na2 O52 159.7(3) . .
O51 Na2 O52 64.9(2) . .
O54 Na2 O52 113.5(2) . .
O53 Na2 N51 67.3(2) . .
O56 Na2 N51 118.9(2) . .
O55 Na2 N51 65.4(3) . .
O51 Na2 N51 66.3(3) . .
O54 Na2 N51 106.3(2) . .
O52 Na2 N51 118.3(3) . .
O53 Na2 N52 106.4(2) . .
O56 Na2 N52 66.6(2) . .
O55 Na2 N52 114.4(2) . .
O51 Na2 N52 120.7(2) . .
O54 Na2 N52 66.11(18) . .
O52 Na2 N52 64.89(18) . .
N51 Na2 N52 172.1(2) . .
C53 O51 C52 111.0(7) . .
C53 O51 Na2 116.7(5) . .
C52 O51 Na2 113.7(6) . .
C55 O52 C54 116.2(9) . .
C55 O52 Na2 117.1(6) . .
C54 O52 Na2 111.7(5) . .
C58 O53 C59 113.9(6) . .
C58 O53 Na2 111.2(4) . .
C59 O53 Na2 113.3(5) . .
C60 O54 C61 112.1(6) . .
C60 O54 Na2 112.8(5) . .
C61 O54 Na2 114.2(4) . .
C64 O55 C65 102.6(10) . .
C64 O55 Na2 127.9(7) . .
C65 O55 Na2 115.0(6) . .
C66 O56 C67 112.0(8) . .
C66 O56 Na2 109.5(5) . .
C67 O56 Na2 116.1(5) . .
C51 N51 C57 116.2(10) . .
C51 N51 C63 105.8(10) . .
C57 N51 C63 111.9(8) . .
C51 N51 Na2 110.2(7) . .
C57 N51 Na2 110.1(5) . .
C63 N51 Na2 101.6(6) . .
C56 N52 C62 111.4(8) . .
C56 N52 C68 109.3(8) . .
C62 N52 C68 111.6(6) . .
C56 N52 Na2 108.6(5) . .
C62 N52 Na2 108.8(4) . .
C68 N52 Na2 107.0(5) . .
N51 C51 C52 112.1(11) . .
N51 C51 H51A 109.2 . .
C52 C51 H51A 109.2 . .
N51 C51 H51B 109.2 . .
C52 C51 H51B 109.2 . .
H51A C51 H51B 107.9 . .
C51 C52 O51 116.3(9) . .
C51 C52 H52A 108.2 . .
O51 C52 H52A 108.2 . .
C51 C52 H52B 108.2 . .
O51 C52 H52B 108.2 . .
H52A C52 H52B 107.4 . .
O51 C53 C54 109.9(7) . .
O51 C53 H53A 109.7 . .
C54 C53 H53A 109.7 . .
O51 C53 H53B 109.7 . .
C54 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
O52 C54 C53 106.9(7) . .
O52 C54 H54A 110.3 . .
C53 C54 H54A 110.3 . .
O52 C54 H54B 110.3 . .
C53 C54 H54B 110.3 . .
H54A C54 H54B 108.6 . .
C56 C55 O52 119.5(10) . .
C56 C55 H55A 107.5 . .
O52 C55 H55A 107.5 . .
C56 C55 H55B 107.5 . .
O52 C55 H55B 107.5 . .
H55A C55 H55B 107.0 . .
C55 C56 N52 122.3(9) . .
C55 C56 H56A 106.8 . .
N52 C56 H56A 106.8 . .
C55 C56 H56B 106.8 . .
N52 C56 H56B 106.8 . .
H56A C56 H56B 106.6 . .
N51 C57 C58 112.5(6) . .
N51 C57 H57A 109.1 . .
C58 C57 H57A 109.1 . .
N51 C57 H57B 109.1 . .
C58 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
O53 C58 C57 113.4(6) . .
O53 C58 H58A 108.9 . .
C57 C58 H58A 108.9 . .
O53 C58 H58B 108.9 . .
C57 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
O53 C59 C60 109.1(7) . .
O53 C59 H59A 109.9 . .
C60 C59 H59A 109.9 . .
O53 C59 H59B 109.9 . .
C60 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
O54 C60 C59 109.8(7) . .
O54 C60 H60A 109.7 . .
C59 C60 H60A 109.7 . .
O54 C60 H60B 109.7 . .
C59 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
O54 C61 C62 114.9(7) . .
O54 C61 H61A 108.5 . .
C62 C61 H61A 108.5 . .
O54 C61 H61B 108.5 . .
C62 C61 H61B 108.5 . .
H61A C61 H61B 107.5 . .
N52 C62 C61 111.7(7) . .
N52 C62 H62A 109.3 . .
C61 C62 H62A 109.3 . .
N52 C62 H62B 109.3 . .
C61 C62 H62B 109.3 . .
H62A C62 H62B 107.9 . .
C64 C63 N51 124.0(9) . .
C64 C63 H63A 106.3 . .
N51 C63 H63A 106.3 . .
C64 C63 H63B 106.3 . .
N51 C63 H63B 106.3 . .
H63A C63 H63B 106.4 . .
O55 C64 C63 104.7(11) . .
O55 C64 H64A 110.8 . .
C63 C64 H64A 110.8 . .
O55 C64 H64B 110.8 . .
C63 C64 H64B 110.8 . .
H64A C64 H64B 108.9 . .
C66 C65 O55 107.6(8) . .
C66 C65 H65A 110.2 . .
O55 C65 H65A 110.2 . .
C66 C65 H65B 110.2 . .
O55 C65 H65B 110.2 . .
H65A C65 H65B 108.5 . .
O56 C66 C65 108.3(9) . .
O56 C66 H66A 110.0 . .
C65 C66 H66A 110.0 . .
O56 C66 H66B 110.0 . .
C65 C66 H66B 110.0 . .
H66A C66 H66B 108.4 . .
O56 C67 C68 112.1(7) . .
O56 C67 H67A 109.2 . .
C68 C67 H67A 109.2 . .
O56 C67 H67B 109.2 . .
C68 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
N52 C68 C67 113.7(7) . .
N52 C68 H68A 108.8 . .
C67 C68 H68A 108.8 . .
N52 C68 H68B 108.8 . .
C67 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C71 N71 C75 116.4(7) . .
N71 C71 C72 124.0(7) . .
N71 C71 H71 118.0 . .
C72 C71 H71 118.0 . .
C71 C72 C73 118.4(8) . .
C71 C72 H72 120.8 . .
C73 C72 H72 120.8 . .
C72 C73 C74 119.0(8) . .
C72 C73 H73 120.5 . .
C74 C73 H73 120.5 . .
C75 C74 C73 118.1(8) . .
C75 C74 H74 121.0 . .
C73 C74 H74 121.0 . .
N71 C75 C74 124.0(8) . .
N71 C75 H75 118.0 . .
C74 C75 H75 118.0 . .
C80 N72 C76 112.7(10) . .
N72 C76 C77 125.7(11) . .
N72 C76 H76 117.2 . .
C77 C76 H76 117.2 . .
C76 C77 C78 120.2(10) . .
C76 C77 H77 119.9 . .
C78 C77 H77 119.9 . .
C77 C78 C79 115.0(11) . .
C77 C78 H78 122.5 . .
C79 C78 H78 122.5 . .
C80 C79 C78 118.9(11) . .
C80 C79 H79 120.5 . .
C78 C79 H79 120.5 . .
C79 C80 N72 127.4(11) . .
C79 C80 H80 116.3 . .
N72 C80 H80 116.3 . .
C85 N73 C81 115.5(8) . .
N73 C81 C82 123.8(10) . .
N73 C81 H81 118.1 . .
C82 C81 H81 118.1 . .
C83 C82 C81 117.9(9) . .
C83 C82 H82 121.1 . .
C81 C82 H82 121.1 . .
C84 C83 C82 119.1(9) . .
C84 C83 H83 120.4 . .
C82 C83 H83 120.4 . .
C83 C84 C85 120.3(10) . .
C83 C84 H84 119.9 . .
C85 C84 H84 119.9 . .
N73 C85 C84 123.5(9) . .
N73 C85 H85 118.3 . .
C84 C85 H85 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.844(5) .
Co1 N2 1.855(6) .
Co1 O1 1.868(5) .
Co1 O2 1.926(5) .
Co1 Na1 3.281(3) .
Na1 O1 2.277(5) .
Na1 O2 2.281(6) .
Na1 N32 2.482(7) .
Na1 O4 2.498(6) .
Na1 N31 2.504(7) .
Na1 O3 2.696(6) .
O1 C1 1.322(8) .
O2 C20 1.343(8) .
O3 C2 1.403(9) .
O3 C21 1.445(9) .
O4 C19 1.392(9) .
O4 C22 1.430(9) .
N1 C7 1.350(9) .
N1 C8 1.406(9) .
N2 C13 1.377(8) .
N2 C14 1.462(9) .
N31 C31 1.330(10) .
N31 C35 1.341(10) .
N32 C40 1.304(11) .
N32 C36 1.321(11) .
C1 C2 1.418(10) .
C1 C6 1.434(10) .
C2 C3 1.385(10) .
C3 C4 1.396(11) .
C3 H3 0.9500 .
C4 C5 1.368(11) .
C4 H4 0.9500 .
C5 C6 1.431(10) .
C5 H5 0.9500 .
C6 C7 1.422(10) .
C7 H7 0.9500 .
C8 C9 1.405(9) .
C8 C13 1.429(10) .
C9 C10 1.387(10) .
C9 H9 0.9500 .
C10 C11 1.385(10) .
C10 H10 0.9500 .
C11 C12 1.394(10) .
C11 H11 0.9500 .
C12 C13 1.414(10) .
C12 H12 0.9500 .
C14 C15 1.530(9) .
C14 C14 1.598(13) 3_666
C14 H14 1.0000 .
C15 C20 1.390(10) .
C15 C16 1.399(10) .
C16 C17 1.389(10) .
C16 H16 0.9500 .
C17 C18 1.389(11) .
C17 H17 0.9500 .
C18 C19 1.371(11) .
C18 H18 0.9500 .
C19 C20 1.439(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C31 C32 1.380(10) .
C31 H31 0.9500 .
C32 C33 1.386(11) .
C32 H32 0.9500 .
C33 C34 1.380(11) .
C33 H33 0.9500 .
C34 C35 1.385(11) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.370(14) .
C36 H36 0.9500 .
C37 C38 1.349(18) .
C37 H37 0.9500 .
C38 C39 1.360(18) .
C38 H38 0.9500 .
C39 C40 1.353(15) .
C39 H39 0.9500 .
C40 H40 0.9500 .
Na2 O53 2.461(6) .
Na2 O56 2.474(6) .
Na2 O55 2.479(7) .
Na2 O51 2.517(6) .
Na2 O54 2.554(6) .
Na2 O52 2.554(6) .
Na2 N51 2.726(8) .
Na2 N52 2.814(7) .
O51 C53 1.432(9) .
O51 C52 1.532(11) .
O52 C55 1.424(10) .
O52 C54 1.437(9) .
O53 C58 1.437(8) .
O53 C59 1.438(8) .
O54 C60 1.431(9) .
O54 C61 1.446(8) .
O55 C64 1.375(11) .
O55 C65 1.446(11) .
O56 C66 1.412(9) .
O56 C67 1.436(10) .
N51 C51 1.390(11) .
N51 C57 1.465(9) .
N51 C63 1.544(11) .
N52 C56 1.443(10) .
N52 C62 1.471(9) .
N52 C68 1.475(9) .
C51 C52 1.402(12) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.461(10) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.339(11) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.499(9) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.486(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.476(10) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.399(12) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.438(12) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.488(10) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
N71 C71 1.348(10) .
N71 C75 1.353(10) .
C71 C72 1.377(11) .
C71 H71 0.9500 .
C72 C73 1.388(11) .
C72 H72 0.9500 .
C73 C74 1.403(12) .
C73 H73 0.9500 .
C74 C75 1.374(12) .
C74 H74 0.9500 .
C75 H75 0.9500 .
N72 C80 1.327(14) .
N72 C76 1.339(13) .
C76 C77 1.350(14) .
C76 H76 0.9500 .
C77 C78 1.370(15) .
C77 H77 0.9500 .
C78 C79 1.422(16) .
C78 H78 0.9500 .
C79 C80 1.322(15) .
C79 H79 0.9500 .
C80 H80 0.9500 .
N73 C85 1.341(12) .
N73 C81 1.358(12) .
C81 C82 1.388(13) .
C81 H81 0.9500 .
C82 C83 1.372(13) .
C82 H82 0.9500 .
C83 C84 1.350(12) .
C83 H83 0.9500 .
C84 C85 1.363(12) .
C84 H84 0.9500 .
C85 H85 0.9500 .
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
N1 Co1 Na1 O1 -24.9(3) . .
N2 Co1 Na1 O1 176.6(3) . .
O2 Co1 Na1 O1 162.5(3) . .
N1 Co1 Na1 O2 172.5(3) . .
N2 Co1 Na1 O2 14.0(3) . .
O1 Co1 Na1 O2 -162.5(3) . .
N1 Co1 Na1 N32 -123.1(4) . .
N2 Co1 Na1 N32 78.4(4) . .
O1 Co1 Na1 N32 -98.2(4) . .
O2 Co1 Na1 N32 64.3(3) . .
N1 Co1 Na1 O4 148.9(3) . .
N2 Co1 Na1 O4 -9.6(3) . .
O1 Co1 Na1 O4 173.8(3) . .
O2 Co1 Na1 O4 -23.7(2) . .
N1 Co1 Na1 N31 54.2(3) . .
N2 Co1 Na1 N31 -104.3(3) . .
O1 Co1 Na1 N31 79.1(3) . .
O2 Co1 Na1 N31 -118.3(3) . .
N1 Co1 Na1 O3 -33.0(3) . .
N2 Co1 Na1 O3 168.5(3) . .
O1 Co1 Na1 O3 -8.1(2) . .
O2 Co1 Na1 O3 154.5(3) . .
N1 Co1 O1 C1 -1.7(5) . .
O2 Co1 O1 C1 -176.4(5) . .
Na1 Co1 O1 C1 -164.5(6) . .
N1 Co1 O1 Na1 162.9(2) . .
O2 Co1 O1 Na1 -11.8(2) . .
O2 Na1 O1 C1 175.6(5) . .
N32 Na1 O1 C1 -80.0(6) . .
O4 Na1 O1 C1 156.6(5) . .
N31 Na1 O1 C1 49.6(5) . .
O3 Na1 O1 C1 -24.2(5) . .
Co1 Na1 O1 C1 164.8(6) . .
O2 Na1 O1 Co1 10.74(19) . .
N32 Na1 O1 Co1 115.1(3) . .
O4 Na1 O1 Co1 -8.2(4) . .
N31 Na1 O1 Co1 -115.2(2) . .
O3 Na1 O1 Co1 171.0(3) . .
N2 Co1 O2 C20 -26.0(5) . .
O1 Co1 O2 C20 156.0(5) . .
Na1 Co1 O2 C20 144.3(6) . .
N2 Co1 O2 Na1 -170.3(2) . .
O1 Co1 O2 Na1 11.7(2) . .
O1 Na1 O2 C20 -153.3(5) . .
N32 Na1 O2 C20 80.2(5) . .
O4 Na1 O2 C20 11.3(5) . .
N31 Na1 O2 C20 -57.6(6) . .
O3 Na1 O2 C20 -175.3(4) . .
Co1 Na1 O2 C20 -142.9(6) . .
O1 Na1 O2 Co1 -10.32(18) . .
N32 Na1 O2 Co1 -136.9(2) . .
O4 Na1 O2 Co1 154.3(2) . .
N31 Na1 O2 Co1 85.4(3) . .
O3 Na1 O2 Co1 -32.4(3) . .
O1 Na1 O3 C2 21.5(4) . .
O2 Na1 O3 C2 44.5(5) . .
N32 Na1 O3 C2 162.9(4) . .
O4 Na1 O3 C2 -161.0(7) . .
N31 Na1 O3 C2 -92.2(4) . .
Co1 Na1 O3 C2 26.5(4) . .
O1 Na1 O3 C21 173.1(6) . .
O2 Na1 O3 C21 -163.9(6) . .
N32 Na1 O3 C21 -45.4(6) . .
O4 Na1 O3 C21 -9.4(11) . .
N31 Na1 O3 C21 59.5(6) . .
Co1 Na1 O3 C21 178.1(6) . .
O1 Na1 O4 C19 9.2(6) . .
O2 Na1 O4 C19 -9.9(4) . .
N32 Na1 O4 C19 -131.5(5) . .
N31 Na1 O4 C19 124.0(5) . .
O3 Na1 O4 C19 -167.8(7) . .
Co1 Na1 O4 C19 4.7(5) . .
O1 Na1 O4 C22 -174.7(5) . .
O2 Na1 O4 C22 166.2(6) . .
N32 Na1 O4 C22 44.6(6) . .
N31 Na1 O4 C22 -59.9(6) . .
O3 Na1 O4 C22 8.3(11) . .
Co1 Na1 O4 C22 -179.3(6) . .
N2 Co1 N1 C7 177.3(5) . .
O1 Co1 N1 C7 -4.6(5) . .
Na1 Co1 N1 C7 12.0(6) . .
N2 Co1 N1 C8 2.8(4) . .
O1 Co1 N1 C8 -179.1(4) . .
Na1 Co1 N1 C8 -162.5(3) . .
N1 Co1 N2 C13 -0.3(5) . .
O2 Co1 N2 C13 174.4(5) . .
Na1 Co1 N2 C13 164.9(4) . .
N1 Co1 N2 C14 171.8(5) . .
O2 Co1 N2 C14 -13.5(5) . .
Na1 Co1 N2 C14 -23.0(6) . .
O1 Na1 N31 C31 -25.2(6) . .
O2 Na1 N31 C31 -100.8(6) . .
N32 Na1 N31 C31 118.1(6) . .
O4 Na1 N31 C31 -159.5(6) . .
O3 Na1 N31 C31 33.8(5) . .
Co1 Na1 N31 C31 -60.0(6) . .
O1 Na1 N31 C35 150.0(6) . .
O2 Na1 N31 C35 74.4(7) . .
N32 Na1 N31 C35 -66.7(7) . .
O4 Na1 N31 C35 15.7(6) . .
O3 Na1 N31 C35 -151.0(6) . .
Co1 Na1 N31 C35 115.2(6) . .
O1 Na1 N32 C40 -63.2(8) . .
O2 Na1 N32 C40 18.3(7) . .
O4 Na1 N32 C40 77.7(7) . .
N31 Na1 N32 C40 165.9(7) . .
O3 Na1 N32 C40 -110.7(7) . .
Co1 Na1 N32 C40 -16.5(8) . .
O1 Na1 N32 C36 118.5(9) . .
O2 Na1 N32 C36 -160.1(8) . .
O4 Na1 N32 C36 -100.6(9) . .
N31 Na1 N32 C36 -12.5(9) . .
O3 Na1 N32 C36 71.0(9) . .
Co1 Na1 N32 C36 165.1(8) . .
Co1 O1 C1 C2 -174.6(5) . .
Na1 O1 C1 C2 24.0(8) . .
Co1 O1 C1 C6 6.3(9) . .
Na1 O1 C1 C6 -155.1(5) . .
C21 O3 C2 C3 5.7(10) . .
Na1 O3 C2 C3 160.4(6) . .
C21 O3 C2 C1 -173.8(6) . .
Na1 O3 C2 C1 -19.1(7) . .
O1 C1 C2 C3 -178.2(6) . .
C6 C1 C2 C3 0.9(10) . .
O1 C1 C2 O3 1.3(9) . .
C6 C1 C2 O3 -179.6(6) . .
O3 C2 C3 C4 -179.5(6) . .
C1 C2 C3 C4 -0.1(11) . .
C2 C3 C4 C5 -0.7(11) . .
C3 C4 C5 C6 0.6(11) . .
C4 C5 C6 C7 -176.7(7) . .
C4 C5 C6 C1 0.3(10) . .
O1 C1 C6 C7 -4.9(10) . .
C2 C1 C6 C7 176.0(6) . .
O1 C1 C6 C5 178.1(6) . .
C2 C1 C6 C5 -1.0(9) . .
C8 N1 C7 C6 -179.1(6) . .
Co1 N1 C7 C6 6.8(9) . .
C5 C6 C7 N1 175.0(6) . .
C1 C6 C7 N1 -1.9(11) . .
C7 N1 C8 C9 0.3(10) . .
Co1 N1 C8 C9 175.0(6) . .
C7 N1 C8 C13 -179.2(6) . .
Co1 N1 C8 C13 -4.6(7) . .
N1 C8 C9 C10 179.6(6) . .
C13 C8 C9 C10 -0.8(10) . .
C8 C9 C10 C11 -1.7(11) . .
C9 C10 C11 C12 2.0(11) . .
C10 C11 C12 C13 0.2(11) . .
C14 N2 C13 C12 7.3(11) . .
Co1 N2 C13 C12 179.8(6) . .
C14 N2 C13 C8 -174.6(6) . .
Co1 N2 C13 C8 -2.1(7) . .
C11 C12 C13 N2 175.4(7) . .
C11 C12 C13 C8 -2.6(10) . .
C9 C8 C13 N2 -175.3(6) . .
N1 C8 C13 N2 4.3(8) . .
C9 C8 C13 C12 3.0(10) . .
N1 C8 C13 C12 -177.4(6) . .
C13 N2 C14 C15 -143.1(6) . .
Co1 N2 C14 C15 45.2(7) . .
C13 N2 C14 C14 96.0(8) . 3_666
Co1 N2 C14 C14 -75.7(8) . 3_666
N2 C14 C15 C20 -43.5(8) . .
C14 C14 C15 C20 79.4(9) 3_666 .
N2 C14 C15 C16 143.5(6) . .
C14 C14 C15 C16 -93.6(8) 3_666 .
C20 C15 C16 C17 1.4(11) . .
C14 C15 C16 C17 174.4(6) . .
C15 C16 C17 C18 0.3(11) . .
C16 C17 C18 C19 -1.5(11) . .
C17 C18 C19 O4 -178.3(6) . .
C17 C18 C19 C20 1.0(11) . .
C22 O4 C19 C18 11.0(10) . .
Na1 O4 C19 C18 -172.4(6) . .
C22 O4 C19 C20 -168.3(6) . .
Na1 O4 C19 C20 8.3(7) . .
Co1 O2 C20 C15 33.2(9) . .
Na1 O2 C20 C15 169.4(5) . .
Co1 O2 C20 C19 -147.7(5) . .
Na1 O2 C20 C19 -11.5(8) . .
C16 C15 C20 O2 177.2(6) . .
C14 C15 C20 O2 4.3(10) . .
C16 C15 C20 C19 -1.9(10) . .
C14 C15 C20 C19 -174.8(6) . .
C18 C19 C20 O2 -178.4(6) . .
O4 C19 C20 O2 1.0(9) . .
C18 C19 C20 C15 0.8(10) . .
O4 C19 C20 C15 -179.9(6) . .
C35 N31 C31 C32 0.0(11) . .
Na1 N31 C31 C32 175.8(6) . .
N31 C31 C32 C33 1.0(12) . .
C31 C32 C33 C34 -1.4(11) . .
C32 C33 C34 C35 0.8(11) . .
C31 N31 C35 C34 -0.6(11) . .
Na1 N31 C35 C34 -175.8(5) . .
C33 C34 C35 N31 0.2(12) . .
C40 N32 C36 C37 2.0(17) . .
Na1 N32 C36 C37 -179.6(9) . .
N32 C36 C37 C38 -2(2) . .
C36 C37 C38 C39 1(2) . .
C37 C38 C39 C40 1(2) . .
C36 N32 C40 C39 -0.3(17) . .
Na1 N32 C40 C39 -178.9(11) . .
C38 C39 C40 N32 -1(2) . .
O53 Na2 O51 C53 76.0(7) . .
O56 Na2 O51 C53 -102.8(7) . .
O55 Na2 O51 C53 -168.6(7) . .
O54 Na2 O51 C53 80.0(13) . .
O52 Na2 O51 C53 -5.5(7) . .
N51 Na2 O51 C53 135.6(8) . .
N52 Na2 O51 C53 -40.1(8) . .
O53 Na2 O51 C52 -55.3(7) . .
O56 Na2 O51 C52 126.0(7) . .
O55 Na2 O51 C52 60.1(8) . .
O54 Na2 O51 C52 -51.2(14) . .
O52 Na2 O51 C52 -136.7(8) . .
N51 Na2 O51 C52 4.3(7) . .
N52 Na2 O51 C52 -171.4(7) . .
O53 Na2 O52 C55 93.4(9) . .
O56 Na2 O52 C55 -76.7(9) . .
O55 Na2 O52 C55 -109.3(10) . .
O51 Na2 O52 C55 -163.8(10) . .
O54 Na2 O52 C55 29.8(9) . .
N51 Na2 O52 C55 155.4(9) . .
N52 Na2 O52 C55 -16.5(9) . .
O53 Na2 O52 C54 -129.2(5) . .
O56 Na2 O52 C54 60.8(5) . .
O55 Na2 O52 C54 28.1(9) . .
O51 Na2 O52 C54 -26.3(5) . .
O54 Na2 O52 C54 167.3(5) . .
N51 Na2 O52 C54 -67.2(6) . .
N52 Na2 O52 C54 121.0(5) . .
O56 Na2 O53 C58 -159.1(12) . .
O55 Na2 O53 C58 -80.1(5) . .
O51 Na2 O53 C58 27.8(5) . .
O54 Na2 O53 C58 -151.3(5) . .
O52 Na2 O53 C58 91.6(5) . .
N51 Na2 O53 C58 -31.0(5) . .
N52 Na2 O53 C58 154.2(4) . .
O56 Na2 O53 C59 -29.1(15) . .
O55 Na2 O53 C59 49.8(5) . .
O51 Na2 O53 C59 157.7(5) . .
O54 Na2 O53 C59 -21.3(5) . .
O52 Na2 O53 C59 -138.5(5) . .
N51 Na2 O53 C59 98.9(5) . .
N52 Na2 O53 C59 -75.9(5) . .
O53 Na2 O54 C60 -10.1(5) . .
O56 Na2 O54 C60 168.5(5) . .
O55 Na2 O54 C60 -127.7(6) . .
O51 Na2 O54 C60 -14.4(13) . .
O52 Na2 O54 C60 65.5(6) . .
N51 Na2 O54 C60 -66.2(6) . .
N52 Na2 O54 C60 111.3(6) . .
O53 Na2 O54 C61 -139.5(5) . .
O56 Na2 O54 C61 39.0(5) . .
O55 Na2 O54 C61 102.8(5) . .
O51 Na2 O54 C61 -143.8(10) . .
O52 Na2 O54 C61 -64.0(5) . .
N51 Na2 O54 C61 164.3(5) . .
N52 Na2 O54 C61 -18.2(5) . .
O53 Na2 O55 C64 55.2(11) . .
O56 Na2 O55 C64 -136.1(11) . .
O51 Na2 O55 C64 -51.3(11) . .
O54 Na2 O55 C64 117.0(10) . .
O52 Na2 O55 C64 -100.3(12) . .
N51 Na2 O55 C64 5.1(10) . .
N52 Na2 O55 C64 176.4(10) . .
O53 Na2 O55 C65 -172.9(6) . .
O56 Na2 O55 C65 -4.1(6) . .
O51 Na2 O55 C65 80.7(7) . .
O54 Na2 O55 C65 -111.1(7) . .
O52 Na2 O55 C65 31.7(10) . .
N51 Na2 O55 C65 137.1(7) . .
N52 Na2 O55 C65 -51.7(7) . .
O53 Na2 O56 C66 55.2(15) . .
O55 Na2 O56 C66 -28.1(7) . .
O51 Na2 O56 C66 -131.5(7) . .
O54 Na2 O56 C66 47.9(7) . .
O52 Na2 O56 C66 163.7(7) . .
N51 Na2 O56 C66 -68.7(7) . .
N52 Na2 O56 C66 104.8(7) . .
O53 Na2 O56 C67 -72.8(14) . .
O55 Na2 O56 C67 -156.1(6) . .
O51 Na2 O56 C67 100.5(5) . .
O54 Na2 O56 C67 -80.1(5) . .
O52 Na2 O56 C67 35.7(5) . .
N51 Na2 O56 C67 163.3(5) . .
N52 Na2 O56 C67 -23.2(5) . .
O53 Na2 N51 C51 134.4(9) . .
O56 Na2 N51 C51 -55.0(9) . .
O55 Na2 N51 C51 -96.0(9) . .
O51 Na2 N51 C51 21.3(9) . .
O54 Na2 N51 C51 -169.4(8) . .
O52 Na2 N51 C51 61.6(9) . .
O53 Na2 N51 C57 5.0(6) . .
O56 Na2 N51 C57 175.5(6) . .
O55 Na2 N51 C57 134.5(7) . .
O51 Na2 N51 C57 -108.1(7) . .
O54 Na2 N51 C57 61.1(7) . .
O52 Na2 N51 C57 -67.8(7) . .
O53 Na2 N51 C63 -113.8(6) . .
O56 Na2 N51 C63 56.8(6) . .
O55 Na2 N51 C63 15.8(6) . .
O51 Na2 N51 C63 133.1(6) . .
O54 Na2 N51 C63 -57.6(6) . .
O52 Na2 N51 C63 173.4(6) . .
O53 Na2 N52 C56 -76.0(7) . .
O56 Na2 N52 C56 112.3(8) . .
O55 Na2 N52 C56 159.8(7) . .
O51 Na2 N52 C56 36.9(8) . .
O54 Na2 N52 C56 -131.3(8) . .
O52 Na2 N52 C56 2.2(7) . .
O53 Na2 N52 C62 45.4(5) . .
O56 Na2 N52 C62 -126.3(5) . .
O55 Na2 N52 C62 -78.8(5) . .
O51 Na2 N52 C62 158.3(5) . .
O54 Na2 N52 C62 -9.9(5) . .
O52 Na2 N52 C62 123.6(5) . .
O53 Na2 N52 C68 166.1(5) . .
O56 Na2 N52 C68 -5.6(5) . .
O55 Na2 N52 C68 41.9(6) . .
O51 Na2 N52 C68 -81.0(6) . .
O54 Na2 N52 C68 110.8(5) . .
O52 Na2 N52 C68 -115.7(5) . .
C57 N51 C51 C52 80.0(13) . .
C63 N51 C51 C52 -155.1(12) . .
Na2 N51 C51 C52 -46.1(14) . .
N51 C51 C52 O51 53.9(18) . .
C53 O51 C52 C51 -165.4(12) . .
Na2 O51 C52 C51 -31.4(15) . .
C52 O51 C53 C54 168.5(9) . .
Na2 O51 C53 C54 36.0(10) . .
C55 O52 C54 C53 -167.5(8) . .
Na2 O52 C54 C53 54.7(7) . .
O51 C53 C54 O52 -59.5(10) . .
C54 O52 C55 C56 -103.0(15) . .
Na2 O52 C55 C56 32.6(18) . .
O52 C55 C56 N52 -32(2) . .
C62 N52 C56 C55 -106.1(15) . .
C68 N52 C56 C55 130.2(14) . .
Na2 N52 C56 C55 13.8(17) . .
C51 N51 C57 C58 -105.5(10) . .
C63 N51 C57 C58 132.9(9) . .
Na2 N51 C57 C58 20.6(9) . .
C59 O53 C58 C57 -72.1(9) . .
Na2 O53 C58 C57 57.6(7) . .
N51 C57 C58 O53 -52.5(10) . .
C58 O53 C59 C60 178.6(7) . .
Na2 O53 C59 C60 50.1(8) . .
C61 O54 C60 C59 169.5(7) . .
Na2 O54 C60 C59 39.0(9) . .
O53 C59 C60 O54 -59.2(10) . .
C60 O54 C61 C62 -81.9(9) . .
Na2 O54 C61 C62 48.0(8) . .
C56 N52 C62 C61 156.1(8) . .
C68 N52 C62 C61 -81.4(9) . .
Na2 N52 C62 C61 36.4(7) . .
O54 C61 C62 N52 -58.5(9) . .
C51 N51 C63 C64 71.9(15) . .
C57 N51 C63 C64 -160.6(12) . .
Na2 N51 C63 C64 -43.2(14) . .
C65 O55 C64 C63 -162.7(11) . .
Na2 O55 C64 C63 -26.4(16) . .
N51 C63 C64 O55 47.9(17) . .
C64 O55 C65 C66 178.0(10) . .
Na2 O55 C65 C66 34.9(11) . .
C67 O56 C66 C65 -170.7(8) . .
Na2 O56 C66 C65 59.0(9) . .
O55 C65 C66 O56 -62.3(11) . .
C66 O56 C67 C68 -75.4(10) . .
Na2 O56 C67 C68 51.4(9) . .
C56 N52 C68 C67 -84.7(10) . .
C62 N52 C68 C67 151.6(8) . .
Na2 N52 C68 C67 32.7(9) . .
O56 C67 C68 N52 -57.0(12) . .
C75 N71 C71 C72 -1.6(11) . .
N71 C71 C72 C73 1.6(12) . .
C71 C72 C73 C74 -0.2(11) . .
C72 C73 C74 C75 -1.1(11) . .
C71 N71 C75 C74 0.2(12) . .
C73 C74 C75 N71 1.2(12) . .
C80 N72 C76 C77 -1.0(15) . .
N72 C76 C77 C78 0.2(17) . .
C76 C77 C78 C79 1.0(16) . .
C77 C78 C79 C80 -1.5(17) . .
C78 C79 C80 N72 0.8(18) . .
C76 N72 C80 C79 0.4(16) . .
C85 N73 C81 C82 -0.4(14) . .
N73 C81 C82 C83 1.0(14) . .
C81 C82 C83 C84 -1.9(13) . .
C82 C83 C84 C85 2.3(13) . .
C81 N73 C85 C84 0.7(13) . .
C83 C84 C85 N73 -1.7(14) . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{07ec7326-42dc-4a34-af08-1a30c43ffdae} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{07ec7326-42dc-4a34-af08-1a30c43ffdae} '_publcif_info_datablock.publ_exptl'
