#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310816.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_4310816
loop_
_publ_author_name
'John F. Berry'
'F. Albert Cotton'
'Carlos A. Murillo'
'Brian K. Roberts'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 An Efficient Synthesis of Acetylide/Trimetal/Acetylide Molecular Wires
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2277
_journal_page_last               2283
_journal_paper_doi               10.1021/ic0354320
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         Co3(C10H8N3)4(C8H5)2
_chemical_formula_sum            'C56 H42 Co3 N12'
_chemical_formula_weight         1059.81
_chemical_name_common            Co3(dpa)4(CCPh)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 111.204(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.707(4)
_cell_length_b                   15.434(4)
_cell_length_c                   20.000(5)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54
_cell_measurement_theta_min      5
_cell_volume                     4808(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22130
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+2.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4142
_reflns_number_total             7118
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0354320si20031213_044610_4.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310816
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40507(4) 0.36723(4) 0.29867(3) 0.03019(18) Uani 1 1 d . A .
Co2 Co 0.25459(4) 0.36678(3) 0.25301(3) 0.02797(17) Uani 1 1 d . . .
Co3 Co 0.10045(4) 0.36505(4) 0.20616(3) 0.03617(19) Uani 1 1 d . . .
N1 N 0.3938(2) 0.3629(2) 0.39349(18) 0.0337(9) Uani 1 1 d . . .
N2 N 0.2550(2) 0.3134(2) 0.33908(18) 0.0346(9) Uani 1 1 d . . .
N3 N 0.1165(2) 0.2682(2) 0.2772(2) 0.0372(10) Uani 1 1 d . . .
N4 N 0.3938(2) 0.2394(2) 0.29414(18) 0.0333(9) Uani 1 1 d . . .
N5 N 0.2562(2) 0.2553(2) 0.21193(19) 0.0348(9) Uani 1 1 d . . .
N6 N 0.1162(2) 0.2775(2) 0.13653(19) 0.0343(9) Uani 1 1 d . . .
N7 N 0.3943(2) 0.3731(2) 0.19679(18) 0.0311(9) Uani 1 1 d . . .
N8 N 0.2555(2) 0.4205(2) 0.16721(18) 0.0335(9) Uani 1 1 d . . .
N9 N 0.1142(2) 0.4603(2) 0.14153(19) 0.0365(9) Uani 1 1 d . . .
N10 N 0.3914(2) 0.4949(2) 0.29738(18) 0.0319(9) Uani 1 1 d . . .
N11 N 0.2539(2) 0.4781(2) 0.2952(2) 0.0373(10) Uani 1 1 d . . .
N12 N 0.1143(2) 0.4515(2) 0.2866(2) 0.0403(10) Uani 1 1 d . . .
C1 C 0.5342(3) 0.3675(3) 0.3368(2) 0.0367(11) Uani 1 1 d D . .
C3 C -0.0300(3) 0.3629(3) 0.1659(3) 0.0458(13) Uani 1 1 d . . .
C4 C -0.1060(3) 0.3596(3) 0.1391(3) 0.0513(14) Uani 1 1 d . . .
C11 C 0.3206(3) 0.3332(3) 0.4017(2) 0.0373(12) Uani 1 1 d . . .
C12 C 0.3167(3) 0.3308(4) 0.4706(3) 0.0553(15) Uani 1 1 d . . .
H12A H 0.2672 0.3109 0.4766 0.066 Uiso 1 1 calc R . .
C13 C 0.3852(4) 0.3576(4) 0.5292(3) 0.0648(17) Uani 1 1 d . . .
H13A H 0.3828 0.3550 0.5749 0.078 Uiso 1 1 calc R . .
C14 C 0.4573(4) 0.3881(4) 0.5193(3) 0.0592(16) Uani 1 1 d . . .
H14A H 0.5043 0.4070 0.5582 0.071 Uiso 1 1 calc R . .
C15 C 0.4588(3) 0.3905(3) 0.4519(3) 0.0454(13) Uani 1 1 d . . .
H15A H 0.5076 0.4123 0.4459 0.054 Uiso 1 1 calc R . .
C31 C 0.1902(3) 0.2557(3) 0.3344(2) 0.0380(12) Uani 1 1 d . . .
C32 C 0.1978(3) 0.1859(3) 0.3804(3) 0.0548(15) Uani 1 1 d . . .
H32A H 0.2482 0.1785 0.4199 0.066 Uiso 1 1 calc R . .
C33 C 0.1326(4) 0.1285(4) 0.3684(3) 0.0714(19) Uani 1 1 d . . .
H33A H 0.1375 0.0825 0.3996 0.086 Uiso 1 1 calc R . .
C34 C 0.0582(4) 0.1400(4) 0.3084(3) 0.077(2) Uani 1 1 d . . .
H34A H 0.0127 0.1013 0.2982 0.093 Uiso 1 1 calc R . .
C35 C 0.0535(3) 0.2091(3) 0.2650(3) 0.0562(15) Uani 1 1 d . . .
H35A H 0.0040 0.2159 0.2246 0.067 Uiso 1 1 calc R . .
C41 C 0.3213(3) 0.1993(3) 0.2491(2) 0.0353(11) Uani 1 1 d . . .
C42 C 0.3143(3) 0.1095(3) 0.2484(3) 0.0475(13) Uani 1 1 d . . .
H42A H 0.2642 0.0832 0.2182 0.057 Uiso 1 1 calc R . .
C43 C 0.3805(3) 0.0591(3) 0.2918(3) 0.0533(14) Uani 1 1 d . . .
H43A H 0.3762 -0.0010 0.2901 0.064 Uiso 1 1 calc R . .
C44 C 0.4538(3) 0.0991(3) 0.3379(3) 0.0514(14) Uani 1 1 d . . .
H44A H 0.4993 0.0666 0.3683 0.062 Uiso 1 1 calc R . .
C45 C 0.4574(3) 0.1880(3) 0.3377(3) 0.0443(13) Uani 1 1 d . . .
H45A H 0.5065 0.2147 0.3693 0.053 Uiso 1 1 calc R . .
C51 C -0.1987(3) 0.3534(3) 0.1011(3) 0.0459(13) Uani 1 1 d . . .
C52 C -0.2547(4) 0.4156(4) 0.1109(3) 0.0714(18) Uani 1 1 d . . .
H52A H -0.2330 0.4598 0.1441 0.086 Uiso 1 1 calc R . .
C53 C -0.3406(4) 0.4117(4) 0.0720(4) 0.0792(19) Uani 1 1 d . . .
H53A H -0.3767 0.4546 0.0777 0.095 Uiso 1 1 calc R . .
C54 C -0.3745(4) 0.3447(5) 0.0243(3) 0.0751(19) Uani 1 1 d . . .
H54A H -0.4334 0.3411 -0.0006 0.090 Uiso 1 1 calc R . .
C55 C -0.3213(4) 0.2845(4) 0.0144(3) 0.0720(18) Uani 1 1 d . . .
H55A H -0.3436 0.2399 -0.0183 0.086 Uiso 1 1 calc R . .
C56 C -0.2350(3) 0.2886(3) 0.0520(3) 0.0584(15) Uani 1 1 d . . .
H56A H -0.1996 0.2464 0.0443 0.070 Uiso 1 1 calc R . .
C61 C 0.1912(3) 0.2337(3) 0.1498(2) 0.0360(11) Uani 1 1 d . . .
C62 C 0.1990(3) 0.1746(3) 0.0989(3) 0.0515(14) Uani 1 1 d . . .
H62A H 0.2503 0.1449 0.1080 0.062 Uiso 1 1 calc R . .
C63 C 0.1314(4) 0.1608(4) 0.0361(3) 0.0617(16) Uani 1 1 d . . .
H63A H 0.1366 0.1219 0.0024 0.074 Uiso 1 1 calc R . .
C64 C 0.0557(4) 0.2049(4) 0.0234(3) 0.0580(15) Uani 1 1 d . . .
H64A H 0.0089 0.1964 -0.0188 0.070 Uiso 1 1 calc R . .
C65 C 0.0512(3) 0.2615(3) 0.0743(3) 0.0480(13) Uani 1 1 d . . .
H65A H -0.0002 0.2910 0.0654 0.058 Uiso 1 1 calc R . .
C71 C 0.3211(3) 0.4024(3) 0.1442(2) 0.0381(12) Uani 1 1 d . . .
C72 C 0.3176(3) 0.4080(3) 0.0733(3) 0.0497(13) Uani 1 1 d . . .
H72A H 0.2680 0.4286 0.0378 0.060 Uiso 1 1 calc R . .
C73 C 0.3862(3) 0.3836(3) 0.0558(3) 0.0545(14) Uani 1 1 d . . .
H73A H 0.3836 0.3874 0.0086 0.065 Uiso 1 1 calc R . .
C74 C 0.4592(3) 0.3532(3) 0.1088(3) 0.0482(13) Uani 1 1 d . . .
H74A H 0.5066 0.3361 0.0981 0.058 Uiso 1 1 calc R . .
C75 C 0.4610(3) 0.3487(3) 0.1772(3) 0.0407(12) Uani 1 1 d . . .
H75A H 0.5105 0.3278 0.2125 0.049 Uiso 1 1 calc R . .
C91 C 0.1893(3) 0.4754(3) 0.1313(3) 0.0422(12) Uani 1 1 d . . .
C92 C 0.1964(4) 0.5456(4) 0.0890(3) 0.0616(17) Uani 1 1 d . . .
H92A H 0.2482 0.5570 0.0835 0.074 Uiso 1 1 calc R . .
C93 C 0.1259(4) 0.5975(4) 0.0558(3) 0.0724(19) Uani 1 1 d . . .
H93A H 0.1296 0.6433 0.0269 0.087 Uiso 1 1 calc R . .
C94 C 0.0502(3) 0.5810(4) 0.0658(3) 0.0642(17) Uani 1 1 d . . .
H94A H 0.0021 0.6154 0.0440 0.077 Uiso 1 1 calc R . .
C95 C 0.0472(3) 0.5132(3) 0.1083(3) 0.0490(14) Uani 1 1 d . . .
H95A H -0.0042 0.5026 0.1148 0.059 Uiso 1 1 calc R . .
C101 C 0.3196(3) 0.5335(3) 0.3003(3) 0.0396(12) Uani 1 1 d . . .
C102 C 0.3142(3) 0.6240(3) 0.3024(3) 0.0578(15) Uani 1 1 d . . .
H10A H 0.2653 0.6500 0.3051 0.069 Uiso 1 1 calc R . .
C103 C 0.3808(4) 0.6741(3) 0.3005(3) 0.0612(16) Uani 1 1 d . . .
H10B H 0.3781 0.7341 0.3036 0.073 Uiso 1 1 calc R . .
C104 C 0.4523(3) 0.6348(3) 0.2939(3) 0.0479(13) Uani 1 1 d . . .
H10C H 0.4971 0.6678 0.2902 0.057 Uiso 1 1 calc R . .
C105 C 0.4551(3) 0.5463(3) 0.2929(2) 0.0378(12) Uani 1 1 d . . .
H10D H 0.5032 0.5200 0.2889 0.045 Uiso 1 1 calc R . .
C121 C 0.1891(3) 0.4947(3) 0.3197(3) 0.0462(13) Uani 1 1 d . . .
C122 C 0.1976(4) 0.5490(4) 0.3786(3) 0.0725(19) Uani 1 1 d . . .
H12B H 0.2491 0.5776 0.4021 0.087 Uiso 1 1 calc R . .
C123 C 0.1300(5) 0.5596(4) 0.4012(4) 0.094(2) Uani 1 1 d . . .
H12C H 0.1349 0.5957 0.4397 0.112 Uiso 1 1 calc R . .
C124 C 0.0551(4) 0.5159(4) 0.3660(4) 0.080(2) Uani 1 1 d . . .
H12D H 0.0081 0.5229 0.3801 0.096 Uiso 1 1 calc R . .
C125 C 0.0496(2) 0.4624(3) 0.3104(2) 0.0581(15) Uani 1 1 d . . .
H12E H -0.0012 0.4320 0.2880 0.070 Uiso 1 1 calc R . .
C2 C 0.6118(2) 0.3699(3) 0.3540(2) 0.0428(13) Uiso 0.70 1 d PRD A 1
C21 C 0.7004(2) 0.3630(3) 0.3638(2) 0.034(2) Uiso 0.70 1 d PR A 1
C22 C 0.7404(2) 0.2894(3) 0.3506(2) 0.055(2) Uiso 0.70 1 d PR A 1
H22A H 0.7102 0.2375 0.3412 0.066 Uiso 0.70 1 calc PR B 1
C23 C 0.8219(5) 0.2905(6) 0.3510(4) 0.066(2) Uiso 0.70 1 d P A 1
H23A H 0.8456 0.2393 0.3421 0.080 Uiso 0.70 1 calc PR A 1
C24 C 0.8690(5) 0.3628(5) 0.3639(4) 0.055(2) Uiso 0.70 1 d P A 1
H24A H 0.9233 0.3633 0.3609 0.066 Uiso 0.70 1 calc PR A 1
C25 C 0.8337(5) 0.4384(5) 0.3822(4) 0.063(2) Uiso 0.70 1 d P A 1
H25A H 0.8663 0.4888 0.3944 0.076 Uiso 0.70 1 calc PR A 1
C26 C 0.7516(5) 0.4376(5) 0.3821(4) 0.059(2) Uiso 0.70 1 d P A 1
H26A H 0.7293 0.4877 0.3945 0.071 Uiso 0.70 1 calc PR A 1
C2' C 0.6093(9) 0.3655(12) 0.3501(10) 0.0428(13) Uiso 0.30 1 d PD A 2
C21' C 0.7030(6) 0.3844(9) 0.3580(7) 0.061(7) Uiso 0.30 1 d PG A 2
C22' C 0.7310(7) 0.3531(8) 0.3050(6) 0.061 Uiso 0.30 1 d PG A 2
H22B H 0.6920 0.3287 0.2635 0.073 Uiso 0.30 1 calc PR A 2
C23' C 0.8174(8) 0.3582(8) 0.3141(6) 0.061 Uiso 0.30 1 d PG A 2
H23B H 0.8361 0.3373 0.2787 0.073 Uiso 0.30 1 calc PR A 2
C24' C 0.8758(6) 0.3947(9) 0.3762(7) 0.061 Uiso 0.30 1 d PG A 2
H24B H 0.9336 0.3981 0.3823 0.073 Uiso 0.30 1 calc PR A 2
C25' C 0.8478(7) 0.4259(8) 0.4292(6) 0.061 Uiso 0.30 1 d PG A 2
H25B H 0.8868 0.4503 0.4707 0.073 Uiso 0.30 1 calc PR A 2
C26' C 0.7614(8) 0.4208(9) 0.4201(6) 0.061 Uiso 0.30 1 d PG A 2
H26B H 0.7427 0.4417 0.4555 0.073 Uiso 0.30 1 calc PR A 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'
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
_geom_angle_publ_flag
N1 Co1 N7 170.00(14) . . ?
N1 Co1 N4 88.24(14) . . ?
N7 Co1 N4 91.53(14) . . ?
N1 Co1 N10 89.75(14) . . ?
N7 Co1 N10 88.53(14) . . ?
N4 Co1 N10 168.68(14) . . ?
N1 Co1 C1 95.61(16) . . ?
N7 Co1 C1 94.37(16) . . ?
N4 Co1 C1 95.23(16) . . ?
N10 Co1 C1 96.05(16) . . ?
N1 Co1 Co2 84.97(10) . . ?
N7 Co1 Co2 85.05(10) . . ?
N4 Co1 Co2 84.73(10) . . ?
N10 Co1 Co2 84.00(11) . . ?
C1 Co1 Co2 179.41(13) . . ?
N2 Co2 N8 179.38(16) . . ?
N2 Co2 N5 90.17(15) . . ?
N8 Co2 N5 89.95(15) . . ?
N2 Co2 N11 89.35(16) . . ?
N8 Co2 N11 90.53(16) . . ?
N5 Co2 N11 179.33(17) . . ?
N2 Co2 Co1 89.79(11) . . ?
N8 Co2 Co1 89.61(11) . . ?
N5 Co2 Co1 89.42(11) . . ?
N11 Co2 Co1 90.11(11) . . ?
N2 Co2 Co3 90.04(11) . . ?
N8 Co2 Co3 90.57(11) . . ?
N5 Co2 Co3 90.14(11) . . ?
N11 Co2 Co3 90.32(11) . . ?
Co1 Co2 Co3 179.53(3) . . ?
N3 Co3 N9 166.69(15) . . ?
N3 Co3 N6 88.40(15) . . ?
N9 Co3 N6 88.43(15) . . ?
N3 Co3 C3 96.75(17) . . ?
N9 Co3 C3 96.43(17) . . ?
N6 Co3 C3 96.00(18) . . ?
N3 Co3 N12 88.93(15) . . ?
N9 Co3 N12 91.25(15) . . ?
N6 Co3 N12 166.90(15) . . ?
C3 Co3 N12 97.05(18) . . ?
N3 Co3 Co2 83.23(10) . . ?
N9 Co3 Co2 83.57(10) . . ?
N6 Co3 Co2 83.55(10) . . ?
C3 Co3 Co2 179.55(16) . . ?
N12 Co3 Co2 83.39(10) . . ?
C15 N1 C11 118.5(4) . . ?
C15 N1 Co1 119.7(3) . . ?
C11 N1 Co1 121.7(3) . . ?
C11 N2 C31 123.8(4) . . ?
C11 N2 Co2 118.1(3) . . ?
C31 N2 Co2 118.1(3) . . ?
C35 N3 C31 117.8(4) . . ?
C35 N3 Co3 118.7(3) . . ?
C31 N3 Co3 123.4(3) . . ?
C45 N4 C41 117.4(4) . . ?
C45 N4 Co1 120.8(3) . . ?
C41 N4 Co1 121.8(3) . . ?
C61 N5 C41 123.5(4) . . ?
C61 N5 Co2 118.8(3) . . ?
C41 N5 Co2 117.7(3) . . ?
C65 N6 C61 117.9(4) . . ?
C65 N6 Co3 119.7(3) . . ?
C61 N6 Co3 122.4(3) . . ?
C75 N7 C71 117.8(4) . . ?
C75 N7 Co1 120.3(3) . . ?
C71 N7 Co1 121.9(3) . . ?
C71 N8 C91 123.0(4) . . ?
C71 N8 Co2 118.8(3) . . ?
C91 N8 Co2 118.2(3) . . ?
C95 N9 C91 117.8(4) . . ?
C95 N9 Co3 119.3(3) . . ?
C91 N9 Co3 122.9(3) . . ?
C105 N10 C101 118.1(4) . . ?
C105 N10 Co1 119.6(3) . . ?
C101 N10 Co1 122.3(3) . . ?
C101 N11 C121 125.1(4) . . ?
C101 N11 Co2 117.6(3) . . ?
C121 N11 Co2 117.3(3) . . ?
C125 N12 C121 118.9(4) . . ?
C125 N12 Co3 119.1(3) . . ?
C121 N12 Co3 121.9(3) . . ?
C2' C1 C2 4.6(10) . . ?
C2' C1 Co1 171.2(10) . . ?
C2 C1 Co1 174.4(4) . . ?
C4 C3 Co3 176.4(5) . . ?
C3 C4 C51 175.6(6) . . ?
N2 C11 N1 114.8(4) . . ?
N2 C11 C12 125.9(4) . . ?
N1 C11 C12 119.1(4) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C14 119.0(5) . . ?
C15 C14 C13 119.0(5) . . ?
N1 C15 C14 123.7(5) . . ?
N3 C31 N2 114.5(4) . . ?
N3 C31 C32 120.4(4) . . ?
N2 C31 C32 125.0(4) . . ?
C33 C32 C31 120.8(5) . . ?
C32 C33 C34 118.7(5) . . ?
C35 C34 C33 118.5(5) . . ?
N3 C35 C34 123.8(5) . . ?
N4 C41 N5 114.2(4) . . ?
N4 C41 C42 120.5(4) . . ?
N5 C41 C42 125.0(4) . . ?
C43 C42 C41 120.8(5) . . ?
C42 C43 C44 119.1(5) . . ?
C45 C44 C43 118.2(5) . . ?
N4 C45 C44 124.0(5) . . ?
C56 C51 C52 116.8(5) . . ?
C56 C51 C4 121.9(5) . . ?
C52 C51 C4 121.2(5) . . ?
C53 C52 C51 120.6(5) . . ?
C52 C53 C54 120.6(6) . . ?
C55 C54 C53 119.4(6) . . ?
C54 C55 C56 120.5(6) . . ?
C55 C56 C51 122.1(5) . . ?
N5 C61 N6 115.5(4) . . ?
N5 C61 C62 124.5(4) . . ?
N6 C61 C62 119.9(4) . . ?
C63 C62 C61 120.3(5) . . ?
C62 C63 C64 119.4(5) . . ?
C65 C64 C63 118.4(5) . . ?
N6 C65 C64 124.2(5) . . ?
N8 C71 N7 114.4(4) . . ?
N8 C71 C72 125.7(4) . . ?
N7 C71 C72 119.8(4) . . ?
C73 C72 C71 120.7(5) . . ?
C72 C73 C74 119.1(5) . . ?
C75 C74 C73 118.9(5) . . ?
C74 C75 N7 123.6(4) . . ?
N9 C91 N8 115.3(4) . . ?
N9 C91 C92 120.2(4) . . ?
N8 C91 C92 124.4(4) . . ?
C93 C92 C91 119.7(5) . . ?
C94 C93 C92 119.5(5) . . ?
C95 C94 C93 118.5(5) . . ?
N9 C95 C94 124.2(5) . . ?
N10 C101 N11 114.8(4) . . ?
N10 C101 C102 120.3(4) . . ?
N11 C101 C102 124.6(4) . . ?
C103 C102 C101 120.1(5) . . ?
C102 C103 C104 119.5(5) . . ?
C105 C104 C103 118.2(5) . . ?
N10 C105 C104 123.6(4) . . ?
N12 C121 N11 116.2(4) . . ?
N12 C121 C122 119.7(4) . . ?
N11 C121 C122 124.0(5) . . ?
C123 C122 C121 120.1(6) . . ?
C122 C123 C124 118.7(6) . . ?
C125 C124 C123 119.8(5) . . ?
N12 C125 C124 122.8(4) . . ?
C1 C2 C21 170.0(3) . . ?
C22 C21 C26 115.6(4) . . ?
C22 C21 C2 125.5 . . ?
C26 C21 C2 118.6(4) . . ?
C23 C22 C21 122.5(4) . . ?
C24 C23 C22 122.1(8) . . ?
C23 C24 C25 117.9(8) . . ?
C26 C25 C24 120.2(8) . . ?
C25 C26 C21 121.5(7) . . ?
C1 C2' C21' 166.0(16) . . ?
C22' C21' C26' 120.0 . . ?
C22' C21' C2' 117.7(10) . . ?
C26' C21' C2' 121.7(10) . . ?
C23' C22' C21' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.974(4) . ?
Co1 N7 1.982(3) . ?
Co1 N4 1.982(4) . ?
Co1 N10 1.982(4) . ?
Co1 C1 2.011(5) . ?
Co1 Co2 2.3439(10) . ?
Co2 N2 1.906(3) . ?
Co2 N8 1.911(3) . ?
Co2 N5 1.912(4) . ?
Co2 N11 1.915(4) . ?
Co2 Co3 2.4010(10) . ?
Co3 N3 2.012(4) . ?
Co3 N9 2.025(4) . ?
Co3 N6 2.025(4) . ?
Co3 C3 2.032(5) . ?
Co3 N12 2.038(4) . ?
N1 C15 1.346(5) . ?
N1 C11 1.369(5) . ?
N2 C11 1.367(5) . ?
N2 C31 1.379(5) . ?
N3 C35 1.347(6) . ?
N3 C31 1.357(5) . ?
N4 C45 1.360(5) . ?
N4 C41 1.368(5) . ?
N5 C61 1.363(5) . ?
N5 C41 1.376(5) . ?
N6 C65 1.347(5) . ?
N6 C61 1.363(5) . ?
N7 C75 1.361(5) . ?
N7 C71 1.369(5) . ?
N8 C71 1.363(5) . ?
N8 C91 1.371(5) . ?
N9 C95 1.350(5) . ?
N9 C91 1.364(5) . ?
N10 C105 1.357(5) . ?
N10 C101 1.359(6) . ?
N11 C101 1.365(5) . ?
N11 C121 1.366(6) . ?
N12 C125 1.340(5) . ?
N12 C121 1.358(6) . ?
C1 C2' 1.185(14) . ?
C1 C2 1.216(5) . ?
C3 C4 1.188(6) . ?
C4 C51 1.459(7) . ?
C11 C12 1.404(6) . ?
C12 C13 1.372(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.358(6) . ?
C31 C32 1.393(6) . ?
C32 C33 1.355(7) . ?
C33 C34 1.393(7) . ?
C34 C35 1.358(7) . ?
C41 C42 1.391(6) . ?
C42 C43 1.373(7) . ?
C43 C44 1.383(7) . ?
C44 C45 1.374(6) . ?
C51 C56 1.379(7) . ?
C51 C52 1.403(7) . ?
C52 C53 1.365(7) . ?
C53 C54 1.382(8) . ?
C54 C55 1.349(8) . ?
C55 C56 1.365(7) . ?
C61 C62 1.407(6) . ?
C62 C63 1.368(7) . ?
C63 C64 1.377(7) . ?
C64 C65 1.364(7) . ?
C71 C72 1.400(6) . ?
C72 C73 1.369(6) . ?
C73 C74 1.377(7) . ?
C74 C75 1.359(6) . ?
C91 C92 1.405(6) . ?
C92 C93 1.380(7) . ?
C93 C94 1.374(7) . ?
C94 C95 1.359(6) . ?
C101 C102 1.402(6) . ?
C102 C103 1.366(7) . ?
C103 C104 1.389(7) . ?
C104 C105 1.366(6) . ?
C121 C122 1.409(7) . ?
C122 C123 1.369(7) . ?
C123 C124 1.371(8) . ?
C124 C125 1.362(7) . ?
C2 C21 1.4262 . ?
C21 C22 1.3900 . ?
C21 C26 1.400(8) . ?
C22 C23 1.359(9) . ?
C23 C24 1.335(10) . ?
C24 C25 1.415(10) . ?
C25 C26 1.372(10) . ?
C2' C21' 1.544(16) . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
