#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:06:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178768 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/22/4102250.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_4102250
loop_
_publ_author_name
'Grant W. Margulieux'
'Nils Weidemann'
'David C. Lacy'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Isocyano Analogues of [Co(CO)4]n: A Tetraisocyanide of Cobalt Isolated in
 Three States of Charge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5033
_journal_page_last               5035
_journal_paper_doi               10.1021/ja1012382
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C108 H120 Co N4 Na O2'
_chemical_formula_weight         1588.00
_chemical_name_common            Na[Co(CNArMes2)4]
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.6016(19)
_cell_length_b                   11.7105(7)
_cell_length_c                   27.6057(18)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.17
_cell_volume                     8806.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46393
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0559
_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)+(0.0307P)²+16.2855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                6172
_reflns_number_total             7899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1012382_si_002_1.cif
_cod_data_source_block           shelxl
_cod_database_code               4102250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C -0.03126(9) 0.1960(2) 0.69518(10) 0.0192(6) Uani 1 1 d .
C2 C 0.04249(9) 0.0097(2) 0.73726(10) 0.0203(6) Uani 1 1 d .
C3 C -0.06379(9) 0.3341(2) 0.61813(10) 0.0196(6) Uani 1 1 d .
C4 C -0.03219(9) 0.3394(2) 0.59081(10) 0.0214(6) Uani 1 1 d .
C5 C -0.04685(10) 0.4034(2) 0.54498(10) 0.0255(6) Uani 1 1 d .
H5 H -0.0269 0.4042 0.5252 0.031 Uiso 1 1 calc R
C6 C -0.09006(10) 0.4663(2) 0.52733(11) 0.0275(6) Uani 1 1 d .
H6 H -0.1000 0.5082 0.4954 0.033 Uiso 1 1 calc R
C7 C -0.11843(10) 0.4670(2) 0.55694(10) 0.0243(6) Uani 1 1 d .
H7 H -0.1469 0.5137 0.5459 0.029 Uiso 1 1 calc R
C8 C -0.10660(9) 0.4016(2) 0.60237(10) 0.0209(6) Uani 1 1 d .
C9 C 0.01816(9) 0.2881(2) 0.61299(10) 0.0208(6) Uani 1 1 d .
C10 C 0.02660(9) 0.1701(2) 0.61463(10) 0.0204(6) Uani 1 1 d .
C11 C 0.07468(9) 0.1302(2) 0.63429(10) 0.0234(6) Uani 1 1 d .
H11 H 0.0803 0.0501 0.6358 0.028 Uiso 1 1 calc R
C12 C 0.11470(9) 0.2033(2) 0.65178(10) 0.0241(6) Uani 1 1 d .
C13 C 0.10553(10) 0.3198(2) 0.65068(10) 0.0247(6) Uani 1 1 d .
H13 H 0.1325 0.3710 0.6632 0.030 Uiso 1 1 calc R
C14 C 0.05819(9) 0.3640(2) 0.63185(10) 0.0221(6) Uani 1 1 d .
C15 C -0.01494(10) 0.0854(2) 0.59480(11) 0.0254(6) Uani 1 1 d .
H15A H -0.0463 0.1263 0.5823 0.038 Uiso 0.50 1 calc PR
H15B H -0.0130 0.0336 0.6234 0.038 Uiso 0.50 1 calc PR
H15C H -0.0125 0.0413 0.5658 0.038 Uiso 0.50 1 calc PR
H15D H -0.0016 0.0079 0.5987 0.038 Uiso 0.50 1 calc PR
H15E H -0.0349 0.1005 0.5576 0.038 Uiso 0.50 1 calc PR
H15F H -0.0354 0.0928 0.6152 0.038 Uiso 0.50 1 calc PR
C16 C 0.16657(10) 0.1596(3) 0.67034(12) 0.0367(7) Uani 1 1 d .
H16A H 0.1895 0.2241 0.6810 0.055 Uiso 0.50 1 calc PR
H16B H 0.1709 0.1179 0.6417 0.055 Uiso 0.50 1 calc PR
H16C H 0.1731 0.1083 0.7004 0.055 Uiso 0.50 1 calc PR
H16D H 0.1662 0.0761 0.6677 0.055 Uiso 0.50 1 calc PR
H16E H 0.1847 0.1823 0.7071 0.055 Uiso 0.50 1 calc PR
H16F H 0.1826 0.1919 0.6484 0.055 Uiso 0.50 1 calc PR
C17 C 0.05104(11) 0.4915(2) 0.63244(12) 0.0316(7) Uani 1 1 d .
H17A H 0.0812 0.5270 0.6573 0.047 Uiso 1 1 calc R
H17B H 0.0239 0.5080 0.6432 0.047 Uiso 1 1 calc R
H17C H 0.0434 0.5225 0.5971 0.047 Uiso 1 1 calc R
C18 C -0.13862(9) 0.4065(2) 0.63288(10) 0.0198(6) Uani 1 1 d .
C19 C -0.18919(9) 0.3814(2) 0.60787(10) 0.0230(6) Uani 1 1 d .
C20 C -0.21858(10) 0.3899(2) 0.63657(11) 0.0269(6) Uani 1 1 d .
H20 H -0.2525 0.3727 0.6195 0.032 Uiso 1 1 calc R
C21 C -0.20040(10) 0.4225(2) 0.68887(11) 0.0257(6) Uani 1 1 d .
C22 C -0.15076(10) 0.4480(2) 0.71268(11) 0.0244(6) Uani 1 1 d .
H22 H -0.1376 0.4717 0.7484 0.029 Uiso 1 1 calc R
C23 C -0.11942(9) 0.4402(2) 0.68594(10) 0.0217(6) Uani 1 1 d .
C24 C -0.21303(10) 0.3440(3) 0.55109(11) 0.0311(7) Uani 1 1 d .
H24A H -0.2396 0.2901 0.5470 0.047 Uiso 1 1 calc R
H24B H -0.1885 0.3069 0.5407 0.047 Uiso 1 1 calc R
H24C H -0.2264 0.4109 0.5287 0.047 Uiso 1 1 calc R
C25 C -0.23305(11) 0.4283(3) 0.71911(13) 0.0386(8) Uani 1 1 d .
H25A H -0.2137 0.4528 0.7553 0.058 Uiso 0.50 1 calc PR
H25B H -0.2471 0.3527 0.7195 0.058 Uiso 0.50 1 calc PR
H25C H -0.2596 0.4832 0.7022 0.058 Uiso 0.50 1 calc PR
H25D H -0.2665 0.4063 0.6960 0.058 Uiso 0.50 1 calc PR
H25E H -0.2332 0.5064 0.7318 0.058 Uiso 0.50 1 calc PR
H25F H -0.2207 0.3760 0.7492 0.058 Uiso 0.50 1 calc PR
C26 C -0.06630(10) 0.4736(2) 0.71571(11) 0.0281(6) Uani 1 1 d .
H26A H -0.0645 0.5364 0.7399 0.042 Uiso 1 1 calc R
H26B H -0.0521 0.4981 0.6907 0.042 Uiso 1 1 calc R
H26C H -0.0479 0.4078 0.7358 0.042 Uiso 1 1 calc R
C27 C 0.10658(9) -0.1289(2) 0.73203(10) 0.0200(6) Uani 1 1 d .
C28 C 0.14761(9) -0.1369(2) 0.78047(10) 0.0224(6) Uani 1 1 d .
C29 C 0.18666(10) -0.2054(2) 0.78313(11) 0.0252(6) Uani 1 1 d .
H29 H 0.2150 -0.2089 0.8150 0.030 Uiso 1 1 calc R
C30 C 0.18497(10) -0.2687(2) 0.74007(11) 0.0266(6) Uani 1 1 d .
H30 H 0.2123 -0.3142 0.7423 0.032 Uiso 1 1 calc R
C31 C 0.14366(9) -0.2656(2) 0.69390(11) 0.0234(6) Uani 1 1 d .
H31 H 0.1424 -0.3119 0.6651 0.028 Uiso 1 1 calc R
C32 C 0.10361(9) -0.1959(2) 0.68850(10) 0.0204(6) Uani 1 1 d .
C33 C 0.14745(9) -0.0803(2) 0.82907(10) 0.0218(6) Uani 1 1 d .
C34 C 0.15148(10) 0.0384(2) 0.83582(10) 0.0252(6) Uani 1 1 d .
C35 C 0.15062(9) 0.0858(2) 0.88161(10) 0.0251(6) Uani 1 1 d .
H35 H 0.1532 0.1663 0.8860 0.030 Uiso 1 1 calc R
C36 C 0.14609(9) 0.0196(2) 0.92106(10) 0.0239(6) Uani 1 1 d .
C37 C 0.14215(9) -0.0977(2) 0.91351(10) 0.0235(6) Uani 1 1 d .
H37 H 0.1391 -0.1444 0.9402 0.028 Uiso 1 1 calc R
C38 C 0.14252(9) -0.1495(2) 0.86821(10) 0.0211(6) Uani 1 1 d .
C39 C 0.15824(13) 0.1148(3) 0.79523(12) 0.0400(8) Uani 1 1 d .
H39A H 0.1580 0.0686 0.7656 0.060 Uiso 0.50 1 calc PR
H39B H 0.1897 0.1551 0.8110 0.060 Uiso 0.50 1 calc PR
H39C H 0.1314 0.1706 0.7827 0.060 Uiso 0.50 1 calc PR
H39D H 0.1614 0.1943 0.8073 0.060 Uiso 0.50 1 calc PR
H39E H 0.1297 0.1077 0.7618 0.060 Uiso 0.50 1 calc PR
H39F H 0.1880 0.0923 0.7902 0.060 Uiso 0.50 1 calc PR
C40 C 0.14561(10) 0.0729(2) 0.97063(11) 0.0296(7) Uani 1 1 d .
H40A H 0.1793 0.0787 0.9970 0.044 Uiso 1 1 calc R
H40B H 0.1261 0.0254 0.9844 0.044 Uiso 1 1 calc R
H40C H 0.1311 0.1494 0.9627 0.044 Uiso 1 1 calc R
C41 C 0.13720(10) -0.2772(2) 0.86197(11) 0.0260(6) Uani 1 1 d .
H41A H 0.1682 -0.3103 0.8637 0.039 Uiso 1 1 calc R
H41B H 0.1111 -0.2954 0.8279 0.039 Uiso 1 1 calc R
H41C H 0.1289 -0.3090 0.8903 0.039 Uiso 1 1 calc R
C42 C 0.05897(9) -0.1994(2) 0.63821(10) 0.0205(6) Uani 1 1 d .
C43 C 0.06253(10) -0.1765(2) 0.58971(11) 0.0242(6) Uani 1 1 d .
C44 C 0.02099(11) -0.1861(2) 0.54326(11) 0.0283(7) Uani 1 1 d .
H44 H 0.0238 -0.1708 0.5107 0.034 Uiso 1 1 calc R
C45 C -0.02446(10) -0.2173(2) 0.54289(10) 0.0266(6) Uani 1 1 d .
C46 C -0.02704(10) -0.2403(2) 0.59068(10) 0.0232(6) Uani 1 1 d .
H46 H -0.0577 -0.2632 0.5911 0.028 Uiso 1 1 calc R
C47 C 0.01324(9) -0.2316(2) 0.63834(10) 0.0200(6) Uani 1 1 d .
C48 C 0.11005(11) -0.1407(3) 0.58554(12) 0.0346(7) Uani 1 1 d .
H48A H 0.1255 -0.2075 0.5770 0.052 Uiso 1 1 calc R
H48B H 0.1323 -0.1084 0.6192 0.052 Uiso 1 1 calc R
H48C H 0.1031 -0.0832 0.5578 0.052 Uiso 1 1 calc R
C49 C -0.06935(11) -0.2245(3) 0.49221(11) 0.0360(7) Uani 1 1 d .
H49A H -0.0963 -0.2596 0.4991 0.054 Uiso 1 1 calc R
H49B H -0.0619 -0.2710 0.4667 0.054 Uiso 1 1 calc R
H49C H -0.0789 -0.1476 0.4779 0.054 Uiso 1 1 calc R
C50 C 0.00545(10) -0.2609(2) 0.68783(10) 0.0236(6) Uani 1 1 d .
H50A H -0.0078 -0.1943 0.6993 0.035 Uiso 1 1 calc R
H50B H 0.0368 -0.2830 0.7156 0.035 Uiso 1 1 calc R
H50C H -0.0178 -0.3246 0.6807 0.035 Uiso 1 1 calc R
Co1 Co 0.0000 0.10399(4) 0.7500 0.01975(14) Uani 1 2 d S
N1 N 0.06843(8) -0.05619(18) 0.72766(8) 0.0219(5) Uani 1 1 d .
N2 N -0.05211(7) 0.26404(17) 0.66151(8) 0.0207(5) Uani 1 1 d .
Na1 Na 0.07275(9) 0.2348(2) 0.73058(10) 0.0397(6) Uani 0.50 1 d P
C1S C 0.27651(11) 0.7831(3) 0.94946(12) 0.0371(7) Uani 1 1 d .
H1S1 H 0.2427 0.8009 0.9460 0.044 Uiso 1 1 calc R
H1S2 H 0.2994 0.8032 0.9856 0.044 Uiso 1 1 calc R
C2S C 0.28071(12) 0.6581(3) 0.93981(13) 0.0430(8) Uani 1 1 d .
H2S1 H 0.2580 0.6387 0.9040 0.065 Uiso 1 1 calc R
H2S2 H 0.2724 0.6133 0.9652 0.065 Uiso 1 1 calc R
H2S3 H 0.3144 0.6407 0.9439 0.065 Uiso 1 1 calc R
C3S C 0.28058(11) 0.9659(3) 0.91606(12) 0.0341(7) Uani 1 1 d .
H3S1 H 0.3012 0.9934 0.9518 0.041 Uiso 1 1 calc R
H3S2 H 0.2458 0.9807 0.9096 0.041 Uiso 1 1 calc R
C4S C 0.29392(16) 1.0274(3) 0.87615(15) 0.0603(11) Uani 1 1 d .
H4S1 H 0.3290 1.0170 0.8843 0.090 Uiso 1 1 calc R
H4S2 H 0.2868 1.1089 0.8769 0.090 Uiso 1 1 calc R
H4S3 H 0.2747 0.9966 0.8411 0.090 Uiso 1 1 calc R
O1S O 0.28809(7) 0.84708(18) 0.91218(8) 0.0367(5) 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
N2 C1 Co1 174.6(2) . .
N2 C1 Na1 102.66(18) . 2_556
Co1 C1 Na1 73.13(10) . 2_556
N2 C1 Na1 108.47(18) . .
Co1 C1 Na1 71.21(9) . .
Na1 C1 Na1 116.21(10) 2_556 .
N1 C2 Co1 176.5(2) . .
N1 C2 Na1 110.09(19) . .
Co1 C2 Na1 72.79(10) . .
N2 C3 C8 119.4(2) . .
N2 C3 C4 119.7(2) . .
C8 C3 C4 120.9(2) . .
C5 C4 C3 118.3(2) . .
C5 C4 C9 119.7(2) . .
C3 C4 C9 121.7(2) . .
C4 C5 C6 121.6(3) . .
C7 C6 C5 119.0(3) . .
C6 C7 C8 122.2(2) . .
C7 C8 C3 117.7(2) . .
C7 C8 C18 119.7(2) . .
C3 C8 C18 122.6(2) . .
C10 C9 C14 119.8(2) . .
C10 C9 C4 123.0(2) . .
C14 C9 C4 117.3(2) . .
C10 C9 Na1 75.65(15) . .
C14 C9 Na1 73.66(15) . .
C4 C9 Na1 122.78(17) . .
C11 C10 C9 119.1(2) . .
C11 C10 C15 119.0(2) . .
C9 C10 C15 121.8(2) . .
C11 C10 Na1 72.76(15) . .
C9 C10 Na1 77.85(16) . .
C15 C10 Na1 120.85(17) . .
C12 C11 C10 122.2(2) . .
C12 C11 Na1 75.20(16) . .
C10 C11 Na1 80.46(16) . .
C11 C12 C13 117.8(2) . .
C11 C12 C16 121.8(3) . .
C13 C12 C16 120.4(3) . .
C11 C12 Na1 77.47(16) . .
C13 C12 Na1 75.86(16) . .
C16 C12 Na1 117.64(18) . .
C12 C13 C14 122.2(2) . .
C12 C13 Na1 76.57(16) . .
C14 C13 Na1 79.88(16) . .
C13 C14 C9 118.9(2) . .
C13 C14 C17 119.3(2) . .
C9 C14 C17 121.8(2) . .
C13 C14 Na1 72.96(16) . .
C9 C14 Na1 79.56(16) . .
C17 C14 Na1 117.40(18) . .
C23 C18 C19 119.2(2) . .
C23 C18 C8 120.7(2) . .
C19 C18 C8 120.1(2) . .
C20 C19 C18 119.1(2) . .
C20 C19 C24 118.0(2) . .
C18 C19 C24 122.9(2) . .
C21 C20 C19 122.7(3) . .
C20 C21 C22 117.5(2) . .
C20 C21 C25 121.3(3) . .
C22 C21 C25 121.2(3) . .
C21 C22 C23 122.3(3) . .
C22 C23 C18 119.2(2) . .
C22 C23 C26 117.4(2) . .
C18 C23 C26 123.3(2) . .
N1 C27 C32 119.5(2) . .
N1 C27 C28 119.6(2) . .
C32 C27 C28 120.9(2) . .
C29 C28 C27 118.6(2) . .
C29 C28 C33 120.2(2) . .
C27 C28 C33 121.0(2) . .
C28 C29 C30 121.0(3) . .
C31 C30 C29 120.0(3) . .
C30 C31 C32 121.5(2) . .
C31 C32 C27 117.8(2) . .
C31 C32 C42 119.2(2) . .
C27 C32 C42 123.0(2) . .
C34 C33 C38 120.0(2) . .
C34 C33 C28 121.9(2) . .
C38 C33 C28 118.2(2) . .
C35 C34 C33 119.1(2) . .
C35 C34 C39 119.6(2) . .
C33 C34 C39 121.3(3) . .
C36 C35 C34 122.2(2) . .
C35 C36 C37 117.7(2) . .
C35 C36 C40 121.3(2) . .
C37 C36 C40 121.1(2) . .
C36 C37 C38 122.4(2) . .
C37 C38 C33 118.6(2) . .
C37 C38 C41 119.9(2) . .
C33 C38 C41 121.5(2) . .
C47 C42 C43 118.9(2) . .
C47 C42 C32 120.4(2) . .
C43 C42 C32 120.6(2) . .
C44 C43 C42 119.5(2) . .
C44 C43 C48 117.7(2) . .
C42 C43 C48 122.8(2) . .
C45 C44 C43 122.1(3) . .
C46 C45 C44 117.4(2) . .
C46 C45 C49 121.2(3) . .
C44 C45 C49 121.4(3) . .
C45 C46 C47 122.9(3) . .
C46 C47 C42 119.1(2) . .
C46 C47 C50 117.4(2) . .
C42 C47 C50 123.4(2) . .
C1 Co1 C1 106.08(16) 2_556 .
C1 Co1 C2 111.80(11) 2_556 2_556
C1 Co1 C2 111.27(11) . 2_556
C1 Co1 C2 111.27(11) 2_556 .
C1 Co1 C2 111.80(11) . .
C2 Co1 C2 104.75(16) 2_556 .
C1 Co1 Na1 70.01(9) 2_556 .
C1 Co1 Na1 72.39(9) . .
C2 Co1 Na1 174.68(9) 2_556 .
C2 Co1 Na1 70.04(9) . .
C1 Co1 Na1 72.39(9) 2_556 2_556
C1 Co1 Na1 70.01(9) . 2_556
C2 Co1 Na1 70.04(9) 2_556 2_556
C2 Co1 Na1 174.68(9) . 2_556
Na1 Co1 Na1 115.19(10) . 2_556
C2 N1 C27 163.2(2) . .
C1 N2 C3 161.6(2) . .
C1 Na1 C2 63.84(9) 2_556 .
C1 Na1 Co1 36.86(6) 2_556 .
C2 Na1 Co1 37.17(6) . .
C1 Na1 C1 60.47(10) 2_556 .
C2 Na1 C1 63.17(9) . .
Co1 Na1 C1 36.40(6) . .
C1 Na1 C13 168.28(12) 2_556 .
C2 Na1 C13 125.38(12) . .
Co1 Na1 C13 145.49(11) . .
C1 Na1 C13 115.22(11) . .
C1 Na1 C12 163.39(12) 2_556 .
C2 Na1 C12 99.75(11) . .
Co1 Na1 C12 130.01(10) . .
C1 Na1 C12 115.92(11) . .
C13 Na1 C12 27.57(8) . .
C1 Na1 C11 139.39(12) 2_556 .
C2 Na1 C11 77.79(10) . .
Co1 Na1 C11 103.18(9) . .
C1 Na1 C11 91.35(10) . .
C13 Na1 C11 47.85(8) . .
C12 Na1 C11 27.33(8) . .
C1 Na1 C14 142.86(11) 2_556 .
C2 Na1 C14 126.59(11) . .
Co1 Na1 C14 126.16(10) . .
C1 Na1 C14 90.96(10) . .
C13 Na1 C14 27.16(7) . .
C12 Na1 C14 48.54(8) . .
C11 Na1 C14 55.69(8) . .
C1 Na1 C10 125.64(11) 2_556 .
C2 Na1 C10 79.18(9) . .
Co1 Na1 C10 90.15(8) . .
C1 Na1 C10 67.87(9) . .
C13 Na1 C10 55.50(8) . .
C12 Na1 C10 48.06(8) . .
C11 Na1 C10 26.79(7) . .
C14 Na1 C10 47.43(8) . .
C1 Na1 C9 127.22(11) 2_556 .
C2 Na1 C9 102.14(10) . .
Co1 Na1 C9 100.58(9) . .
C1 Na1 C9 67.83(9) . .
C13 Na1 C9 47.40(8) . .
C12 Na1 C9 55.91(8) . .
C11 Na1 C9 47.10(8) . .
C14 Na1 C9 26.78(7) . .
C10 Na1 C9 26.50(7) . .
O1S C1S C2S 109.0(3) . .
O1S C3S C4S 108.8(3) . .
C1S O1S C3S 111.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.196(3) .
C1 Co1 1.792(3) .
C1 Na1 2.808(3) 2_556
C1 Na1 2.879(3) .
C2 N1 1.189(3) .
C2 Co1 1.808(3) .
C2 Na1 2.813(3) .
C3 N2 1.380(3) .
C3 C8 1.410(3) .
C3 C4 1.414(4) .
C4 C5 1.386(4) .
C4 C9 1.497(3) .
C5 C6 1.389(4) .
C6 C7 1.382(4) .
C7 C8 1.392(4) .
C8 C18 1.495(4) .
C9 C10 1.402(4) .
C9 C14 1.407(4) .
C9 Na1 3.072(4) .
C10 C11 1.391(4) .
C10 C15 1.506(4) .
C10 Na1 3.044(4) .
C11 C12 1.386(4) .
C11 Na1 2.948(4) .
C12 C13 1.389(4) .
C12 C16 1.505(4) .
C12 Na1 2.920(4) .
C13 C14 1.390(4) .
C13 Na1 2.911(4) .
C14 C17 1.510(4) .
C14 Na1 2.997(4) .
C18 C23 1.404(4) .
C18 C19 1.413(4) .
C19 C20 1.391(4) .
C19 C24 1.510(4) .
C20 C21 1.383(4) .
C21 C22 1.387(4) .
C21 C25 1.505(4) .
C22 C23 1.397(4) .
C23 C26 1.513(4) .
C27 N1 1.381(3) .
C27 C32 1.409(4) .
C27 C28 1.415(4) .
C28 C29 1.385(4) .
C28 C33 1.498(4) .
C29 C30 1.385(4) .
C30 C31 1.379(4) .
C31 C32 1.398(4) .
C32 C42 1.497(4) .
C33 C34 1.401(4) .
C33 C38 1.403(4) .
C34 C35 1.390(4) .
C34 C39 1.508(4) .
C35 C36 1.386(4) .
C36 C37 1.387(4) .
C36 C40 1.509(4) .
C37 C38 1.394(4) .
C38 C41 1.507(4) .
C42 C47 1.407(4) .
C42 C43 1.409(4) .
C43 C44 1.391(4) .
C43 C48 1.515(4) .
C44 C45 1.390(4) .
C45 C46 1.378(4) .
C45 C49 1.508(4) .
C46 C47 1.391(4) .
C47 C50 1.511(3) .
Co1 C1 1.792(3) 2_556
Co1 C2 1.808(3) 2_556
Co1 Na1 2.859(2) .
Co1 Na1 2.859(2) 2_556
Na1 C1 2.808(3) 2_556
C1S O1S 1.420(3) .
C1S C2S 1.502(4) .
C3S O1S 1.420(4) .
C3S C4S 1.493(4) .
