#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312960.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_4312960
loop_
_publ_author_name
'Renata Dreos'
'Giorgio Nardin'
'Lucio Randaccio'
'Patrizia Siega'
'Giovanni Tauzher'
_publ_section_title
;
 A Guest-Induced Assembly of a Molecular Box from Methylcobaloxime and
 1,4-Phenylenebisboronic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              612
_journal_page_last               617
_journal_paper_doi               10.1021/ic025909s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C28 H50 B2 Co2 N10 O10), 0.5(C H4 O), 3.5(H2 O)'
_chemical_formula_sum            'C28.5 H59 B2 Co2 N10 O14'
_chemical_formula_weight         905.34
_chemical_name_systematic
;
  ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.986(2)
_cell_length_b                   9.963(2)
_cell_length_c                   33.280(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4304.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12345
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.473
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0937P)²+4.2973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                5622
_reflns_number_total             6895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025909s_2.cif
_cod_data_source_block           diet1-compound2
_cod_original_cell_volume        4304.9(5)
_cod_original_formula_sum        'C28.50 H59 B2 Co2 N10 O14'
_cod_database_code               4312960
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3445(4) 0.2482(4) 0.39952(12) 0.0284(10) Uani 1 1 d . . .
B2 B 0.7974(4) 0.2315(4) 0.45206(12) 0.0283(9) Uani 1 1 d . . .
C1 C 0.3209(5) -0.3630(4) 0.37666(14) 0.0499(14) Uani 1 1 d . . .
H1A H 0.3173 -0.4132 0.3521 0.075 Uiso 1 1 calc R . .
H1B H 0.2621 -0.3835 0.3926 0.075 Uiso 1 1 calc R . .
H1C H 0.3827 -0.3865 0.3913 0.075 Uiso 1 1 calc R . .
C2 C 0.3220(4) -0.2170(4) 0.36738(12) 0.0349(10) Uani 1 1 d . . .
C3 C 0.3050(4) -0.1115(4) 0.39796(11) 0.0313(9) Uani 1 1 d . . .
C4 C 0.2772(4) -0.1438(4) 0.44000(12) 0.0393(11) Uani 1 1 d . . .
H4A H 0.2827 -0.0643 0.4562 0.059 Uiso 1 1 calc R . .
H4B H 0.3231 -0.2112 0.4505 0.059 Uiso 1 1 calc R . .
H4C H 0.2077 -0.1767 0.4404 0.059 Uiso 1 1 calc R . .
C5 C 0.3693(4) 0.4078(4) 0.28252(12) 0.0389(10) Uani 1 1 d . . .
H5C H 0.2996 0.4377 0.2786 0.058 Uiso 1 1 calc R . .
H5D H 0.4078 0.4262 0.2588 0.058 Uiso 1 1 calc R . .
H5E H 0.4001 0.4542 0.3050 0.058 Uiso 1 1 calc R . .
C6 C 0.3701(3) 0.2610(4) 0.29052(11) 0.0306(9) Uani 1 1 d . . .
C7 C 0.3848(3) 0.1573(4) 0.25975(11) 0.0311(9) Uani 1 1 d . . .
C8 C 0.4073(4) 0.1835(4) 0.21670(11) 0.0436(12) Uani 1 1 d . . .
H8A H 0.4551 0.1176 0.2073 0.065 Uiso 1 1 calc R . .
H8B H 0.4368 0.2714 0.2141 0.065 Uiso 1 1 calc R . .
H8C H 0.3446 0.1785 0.2010 0.065 Uiso 1 1 calc R . .
C9 C 0.4649(3) 0.2421(4) 0.41206(10) 0.0287(8) Uani 1 1 d . . .
C10 C 0.5024(4) 0.1544(4) 0.44196(11) 0.0347(9) Uani 1 1 d . . .
H10 H 0.4564 0.0975 0.4546 0.042 Uiso 1 1 calc R . .
C11 C 0.6059(4) 0.1498(4) 0.45328(11) 0.0343(9) Uani 1 1 d . . .
H11 H 0.6268 0.0885 0.4729 0.041 Uiso 1 1 calc R . .
C12 C 0.6800(3) 0.2337(4) 0.43638(10) 0.0284(8) Uani 1 1 d . . .
C13 C 0.6423(4) 0.3213(4) 0.40635(12) 0.0335(9) Uani 1 1 d . . .
H13 H 0.6883 0.3790 0.3940 0.040 Uiso 1 1 calc R . .
C14 C 0.5390(4) 0.3252(4) 0.39429(11) 0.0326(9) Uani 1 1 d . . .
H14 H 0.5184 0.3842 0.3740 0.039 Uiso 1 1 calc R . .
C15 C 0.1811(4) 0.3582(4) 0.41396(12) 0.0369(10) Uani 1 1 d . . .
H15A H 0.1720 0.3834 0.3863 0.055 Uiso 1 1 calc R . .
H15B H 0.1522 0.4262 0.4308 0.055 Uiso 1 1 calc R . .
H15C H 0.1469 0.2743 0.4186 0.055 Uiso 1 1 calc R . .
C16 C 0.5826(4) 0.0193(7) 0.31439(14) 0.0600(16) Uani 1 1 d . . .
H16A H 0.5828 0.1117 0.3051 0.072 Uiso 1 1 calc R . .
H16B H 0.5634 -0.0365 0.2916 0.072 Uiso 1 1 calc R . .
C17 C 0.6891(4) -0.0165(7) 0.32728(14) 0.0598(16) Uani 1 1 d . . .
H17A H 0.6973 -0.1125 0.3237 0.072 Uiso 1 1 calc R . .
H17B H 0.7361 0.0273 0.3092 0.072 Uiso 1 1 calc R . .
C18 C 0.1998(3) 0.0416(4) 0.31807(12) 0.0338(9) Uani 1 1 d . . .
H18A H 0.1722 0.1097 0.3352 0.051 Uiso 1 1 calc R . .
H18B H 0.1659 -0.0422 0.3231 0.051 Uiso 1 1 calc R . .
H18C H 0.1888 0.0667 0.2905 0.051 Uiso 1 1 calc R . .
C21 C 0.8188(5) -0.3790(4) 0.42939(14) 0.0497(13) Uani 1 1 d . . .
H21D H 0.8063 -0.4222 0.4040 0.074 Uiso 1 1 calc R . .
H21E H 0.7608 -0.3925 0.4464 0.074 Uiso 1 1 calc R . .
H21F H 0.8793 -0.4166 0.4420 0.074 Uiso 1 1 calc R . .
C22 C 0.8345(4) -0.2319(4) 0.42289(12) 0.0336(9) Uani 1 1 d . . .
C23 C 0.8168(4) -0.1299(4) 0.45436(11) 0.0326(9) Uani 1 1 d . . .
C24 C 0.7902(5) -0.1649(5) 0.49652(12) 0.0461(12) Uani 1 1 d . . .
H24A H 0.8288 -0.1090 0.5148 0.069 Uiso 1 1 calc R . .
H24B H 0.8066 -0.2574 0.5016 0.069 Uiso 1 1 calc R . .
H24C H 0.7179 -0.1507 0.5003 0.069 Uiso 1 1 calc R . .
C25 C 0.9429(4) 0.3962(4) 0.34985(14) 0.0441(11) Uani 1 1 d . . .
H25A H 0.8818 0.4422 0.3408 0.066 Uiso 1 1 calc R . .
H25B H 0.9961 0.4077 0.3305 0.066 Uiso 1 1 calc R . .
H25C H 0.9655 0.4325 0.3752 0.066 Uiso 1 1 calc R . .
C26 C 0.9199(4) 0.2496(4) 0.35453(12) 0.0336(9) Uani 1 1 d . . .
C27 C 0.9367(4) 0.1507(4) 0.32254(11) 0.0330(9) Uani 1 1 d . . .
C28 C 0.9662(4) 0.1863(5) 0.28094(13) 0.0456(12) Uani 1 1 d . . .
H28A H 1.0172 0.1241 0.2718 0.068 Uiso 1 1 calc R . .
H28B H 0.9940 0.2756 0.2807 0.068 Uiso 1 1 calc R . .
H28C H 0.9065 0.1821 0.2635 0.068 Uiso 1 1 calc R . .
C215 C 0.9152(4) 0.3305(4) 0.50196(12) 0.0390(10) Uani 1 1 d . . .
H21G H 0.9360 0.2432 0.5113 0.059 Uiso 1 1 calc R . .
H21H H 0.9159 0.3922 0.5241 0.059 Uiso 1 1 calc R . .
H21I H 0.9621 0.3611 0.4820 0.059 Uiso 1 1 calc R . .
C218 C 1.0191(4) -0.0038(4) 0.40721(13) 0.0361(9) Uani 1 1 d . . .
H21A H 1.0215 0.0023 0.4360 0.054 Uiso 1 1 calc R . .
H21B H 1.0584 0.0683 0.3960 0.054 Uiso 1 1 calc R . .
H21C H 1.0476 -0.0881 0.3990 0.054 Uiso 1 1 calc R . .
N1 N 0.3159(3) 0.0083(3) 0.38346(9) 0.0271(7) Uani 1 1 d . . .
N2 N 0.3548(3) 0.2083(3) 0.32582(8) 0.0285(7) Uani 1 1 d . . .
N3 N 0.3751(3) 0.0365(3) 0.27436(9) 0.0292(7) Uani 1 1 d . . .
N4 N 0.3401(3) -0.1638(3) 0.33215(9) 0.0341(8) Uani 1 1 d . . .
N5 N 0.5038(3) 0.0060(3) 0.34437(10) 0.0324(8) Uani 1 1 d . . .
H5A H 0.5172 0.0681 0.3634 0.039 Uiso 1 1 calc R . .
H5B H 0.5128 -0.0747 0.3561 0.039 Uiso 1 1 calc R . .
N6 N 0.7210(3) 0.0163(4) 0.36785(10) 0.0344(8) Uani 1 1 d . . .
H6A H 0.6854 -0.0382 0.3841 0.041 Uiso 1 1 calc R . .
H6B H 0.6986 0.1002 0.3725 0.041 Uiso 1 1 calc R . .
N21 N 0.8323(3) -0.0097(3) 0.44122(9) 0.0278(7) Uani 1 1 d . . .
N22 N 0.8863(3) 0.1951(4) 0.38732(9) 0.0309(8) Uani 1 1 d . . .
N24 N 0.8643(3) -0.1777(4) 0.38968(9) 0.0353(8) Uani 1 1 d . . .
N23 N 0.9201(3) 0.0286(3) 0.33498(10) 0.0304(7) Uani 1 1 d . . .
O1 O 0.2913(2) 0.1144(2) 0.40769(7) 0.0282(6) Uani 1 1 d . . .
O2 O 0.3282(2) 0.2956(3) 0.35615(7) 0.0285(6) Uani 1 1 d . . .
O3 O 0.3872(3) -0.0708(3) 0.24984(8) 0.0350(7) Uani 1 1 d . . .
O4 O 0.3606(3) -0.2477(3) 0.30081(8) 0.0413(8) Uani 1 1 d . . .
O5 O 0.2882(2) 0.3444(3) 0.42318(7) 0.0304(6) Uani 1 1 d . . .
O21 O 0.8277(2) 0.0935(3) 0.46858(7) 0.0292(6) Uani 1 1 d . . .
O22 O 0.8735(2) 0.2781(3) 0.41988(8) 0.0306(6) Uani 1 1 d . . .
O24 O 0.8852(3) -0.2610(3) 0.35787(8) 0.0424(8) Uani 1 1 d . . .
O23 O 0.9306(3) -0.0759(3) 0.30953(8) 0.0377(7) Uani 1 1 d . . .
O25 O 0.8144(2) 0.3233(3) 0.48498(7) 0.0320(6) Uani 1 1 d . . .
Co1 Co 0.34942(4) 0.02211(5) 0.329352(14) 0.02665(18) Uani 1 1 d . . .
Co2 Co 0.87312(4) 0.00916(5) 0.387671(14) 0.02741(18) Uani 1 1 d . . .
H1O3 H 0.3703 -0.1430 0.2734 0.041 Uiso 1 1 d . . .
H2O4 H 0.8964 -0.1850 0.3362 0.041 Uiso 1 1 d . . .
O1W O 0.6541(2) -0.5151(3) 0.51436(7) 0.0432(8) Uani 1 1 d G . .
H1W1 H 0.7097 -0.5622 0.5038 0.065 Uiso 1 1 d G . .
H2W1 H 0.6782 -0.4575 0.5346 0.065 Uiso 1 1 d G . .
O2W O 0.5890(3) -0.2248(3) 0.39341(7) 0.0646(11) Uani 1 1 d G . .
H1W2 H 0.5626 -0.2522 0.4180 0.097 Uiso 1 1 d G . .
H2W2 H 0.5901 -0.2982 0.3759 0.097 Uiso 1 1 d G . .
O3W O 0.53173(19) -0.3524(3) 0.46213(7) 0.0587(10) Uani 1 1 d G . .
H1W3 H 0.5827 -0.3983 0.4769 0.088 Uiso 1 1 d G . .
H2W3 H 0.4686 -0.3960 0.4652 0.088 Uiso 1 1 d G . .
O4W O 0.5636(5) -0.3636(4) 0.32677(6) 0.0506(17) Uani 0.50 1 d PG . .
H1W4 H 0.5736 -0.4190 0.3045 0.076 Uiso 0.50 1 d PG . .
H2W4 H 0.5292 -0.2856 0.3184 0.076 Uiso 0.50 1 d PG . .
O1ME O 0.8771(7) -0.0895(9) 0.22921(17) 0.069(3) Uani 0.50 1 d P . .
H1M1 H 0.8946 -0.0861 0.2540 0.103 Uiso 0.50 1 d P . .
C1ME C 0.7904(10) -0.1463(11) 0.2256(3) 0.055(3) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 B1 O1 104.3(3) . . ?
O5 B1 O2 104.2(3) . . ?
O1 B1 O2 112.5(3) . . ?
O5 B1 C9 112.5(3) . . ?
O1 B1 C9 111.2(3) . . ?
O2 B1 C9 111.8(3) . . ?
O25 B2 O21 105.2(3) . . ?
O25 B2 O22 104.3(3) . . ?
O21 B2 O22 110.9(3) . . ?
O25 B2 C12 111.7(3) . . ?
O21 B2 C12 111.4(3) . . ?
O22 B2 C12 112.8(3) . . ?
N4 C2 C3 111.1(3) . . ?
N4 C2 C1 125.7(4) . . ?
C3 C2 C1 123.3(4) . . ?
N1 C3 C2 112.2(3) . . ?
N1 C3 C4 125.4(3) . . ?
C2 C3 C4 122.3(3) . . ?
N2 C6 C7 111.6(3) . . ?
N2 C6 C5 123.8(4) . . ?
C7 C6 C5 124.6(3) . . ?
N3 C7 C6 112.0(3) . . ?
N3 C7 C8 122.8(3) . . ?
C6 C7 C8 125.2(4) . . ?
C10 C9 C14 115.7(4) . . ?
C10 C9 B1 121.8(3) . . ?
C14 C9 B1 122.5(3) . . ?
C11 C10 C9 122.2(4) . . ?
C10 C11 C12 122.7(4) . . ?
C11 C12 C13 115.0(4) . . ?
C11 C12 B2 121.2(3) . . ?
C13 C12 B2 123.7(4) . . ?
C14 C13 C12 122.8(4) . . ?
C13 C14 C9 121.6(4) . . ?
N5 C16 C17 116.5(4) . . ?
N6 C17 C16 117.7(4) . . ?
N24 C22 C23 111.7(3) . . ?
N24 C22 C21 125.1(4) . . ?
C23 C22 C21 123.1(3) . . ?
N21 C23 C22 111.7(3) . . ?
N21 C23 C24 125.1(4) . . ?
C22 C23 C24 123.1(3) . . ?
N22 C26 C27 112.6(4) . . ?
N22 C26 C25 124.3(4) . . ?
C27 C26 C25 123.0(4) . . ?
N23 C27 C26 111.6(3) . . ?
N23 C27 C28 124.4(4) . . ?
C26 C27 C28 124.0(4) . . ?
C3 N1 O1 117.6(3) . . ?
C3 N1 Co1 117.2(2) . . ?
O1 N1 Co1 124.9(2) . . ?
C6 N2 O2 116.7(3) . . ?
C6 N2 Co1 117.7(3) . . ?
O2 N2 Co1 124.9(2) . . ?
C7 N3 O3 119.3(3) . . ?
C7 N3 Co1 117.1(3) . . ?
O3 N3 Co1 123.5(2) . . ?
C2 N4 O4 118.4(3) . . ?
C2 N4 Co1 117.4(3) . . ?
O4 N4 Co1 123.9(2) . . ?
C16 N5 Co1 121.5(3) . . ?
C17 N6 Co2 123.0(3) . . ?
C23 N21 O21 117.4(3) . . ?
C23 N21 Co2 117.5(3) . . ?
O21 N21 Co2 124.8(2) . . ?
C26 N22 O22 117.2(3) . . ?
C26 N22 Co2 116.9(3) . . ?
O22 N22 Co2 125.5(2) . . ?
C22 N24 O24 118.1(3) . . ?
C22 N24 Co2 117.8(3) . . ?
O24 N24 Co2 124.1(3) . . ?
C27 N23 O23 120.0(3) . . ?
C27 N23 Co2 116.8(3) . . ?
O23 N23 Co2 123.0(2) . . ?
N1 O1 B1 117.2(3) . . ?
N2 O2 B1 117.6(3) . . ?
C15 O5 B1 116.6(3) . . ?
N21 O21 B2 116.6(3) . . ?
N22 O22 B2 117.0(3) . . ?
C215 O25 B2 117.5(3) . . ?
N2 Co1 N4 178.26(17) . . ?
N2 Co1 N1 98.31(13) . . ?
N4 Co1 N1 82.03(13) . . ?
N2 Co1 N3 81.60(13) . . ?
N4 Co1 N3 97.96(14) . . ?
N1 Co1 N3 176.75(16) . . ?
N2 Co1 C18 85.87(17) . . ?
N4 Co1 C18 92.46(18) . . ?
N1 Co1 C18 86.76(16) . . ?
N3 Co1 C18 89.99(16) . . ?
N2 Co1 N5 93.19(15) . . ?
N4 Co1 N5 88.51(16) . . ?
N1 Co1 N5 90.26(14) . . ?
N3 Co1 N5 92.99(14) . . ?
C18 Co1 N5 176.71(14) . . ?
N22 Co2 N24 177.57(17) . . ?
N22 Co2 N23 81.94(13) . . ?
N24 Co2 N23 99.07(14) . . ?
N22 Co2 N21 97.65(13) . . ?
N24 Co2 N21 81.24(13) . . ?
N23 Co2 N21 177.40(16) . . ?
N22 Co2 C218 88.82(17) . . ?
N24 Co2 C218 88.99(18) . . ?
N23 Co2 C218 89.24(17) . . ?
N21 Co2 C218 88.18(17) . . ?
N22 Co2 N6 92.93(15) . . ?
N24 Co2 N6 89.25(16) . . ?
N23 Co2 N6 91.42(15) . . ?
N21 Co2 N6 91.17(14) . . ?
C218 Co2 N6 178.20(16) . . ?
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
B1 O5 1.448(5) . ?
B1 O1 1.528(5) . ?
B1 O2 1.530(5) . ?
B1 C9 1.612(6) . ?
B2 O25 1.440(5) . ?
B2 O21 1.530(5) . ?
B2 O22 1.543(5) . ?
B2 C12 1.602(6) . ?
C1 C2 1.487(6) . ?
C2 N4 1.312(5) . ?
C2 C3 1.483(5) . ?
C3 N1 1.296(5) . ?
C3 C4 1.487(5) . ?
C5 C6 1.486(6) . ?
C6 N2 1.306(5) . ?
C6 C7 1.470(5) . ?
C7 N3 1.304(5) . ?
C7 C8 1.491(5) . ?
C9 C10 1.404(5) . ?
C9 C14 1.408(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.401(6) . ?
C12 C13 1.407(5) . ?
C13 C14 1.394(6) . ?
C15 O5 1.425(5) . ?
C16 N5 1.449(6) . ?
C16 C17 1.483(7) . ?
C17 N6 1.442(6) . ?
C18 Co1 1.981(5) . ?
C21 C22 1.495(6) . ?
C22 N24 1.296(5) . ?
C22 C23 1.481(5) . ?
C23 N21 1.292(5) . ?
C23 C24 1.493(5) . ?
C25 C26 1.499(6) . ?
C26 N22 1.302(5) . ?
C26 C27 1.470(5) . ?
C27 N23 1.304(5) . ?
C27 C28 1.487(5) . ?
C215 O25 1.417(5) . ?
C218 Co2 1.996(5) . ?
N1 O1 1.371(4) . ?
N1 Co1 1.866(3) . ?
N2 O2 1.382(4) . ?
N2 Co1 1.860(3) . ?
N3 O3 1.356(4) . ?
N3 Co1 1.872(3) . ?
N4 O4 1.367(4) . ?
N4 Co1 1.859(4) . ?
N5 Co1 2.063(4) . ?
N6 Co2 2.072(4) . ?
N21 O21 1.376(4) . ?
N21 Co2 1.878(3) . ?
N22 O22 1.376(4) . ?
N22 Co2 1.860(4) . ?
N24 O24 1.376(4) . ?
N24 Co2 1.867(4) . ?
N23 O23 1.351(4) . ?
N23 Co2 1.878(3) . ?
O1ME C1ME 1.263(13) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C2 C3 N1 -2.6(6) . . . . ?
C1 C2 C3 N1 175.9(5) . . . . ?
N4 C2 C3 C4 176.5(4) . . . . ?
C1 C2 C3 C4 -5.0(8) . . . . ?
N2 C6 C7 N3 2.5(6) . . . . ?
C5 C6 C7 N3 -175.6(4) . . . . ?
N2 C6 C7 C8 -177.9(4) . . . . ?
C5 C6 C7 C8 4.0(7) . . . . ?
O5 B1 C9 C10 89.8(4) . . . . ?
O1 B1 C9 C10 -26.7(5) . . . . ?
O2 B1 C9 C10 -153.3(3) . . . . ?
O5 B1 C9 C14 -89.3(4) . . . . ?
O1 B1 C9 C14 154.3(3) . . . . ?
O2 B1 C9 C14 27.6(5) . . . . ?
C14 C9 C10 C11 -0.1(6) . . . . ?
B1 C9 C10 C11 -179.2(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C10 C11 C12 B2 176.3(3) . . . . ?
O25 B2 C12 C11 -88.4(4) . . . . ?
O21 B2 C12 C11 29.0(5) . . . . ?
O22 B2 C12 C11 154.5(3) . . . . ?
O25 B2 C12 C13 89.0(4) . . . . ?
O21 B2 C12 C13 -153.6(3) . . . . ?
O22 B2 C12 C13 -28.1(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
B2 C12 C13 C14 -177.3(3) . . . . ?
C12 C13 C14 C9 0.9(6) . . . . ?
C10 C9 C14 C13 -1.0(5) . . . . ?
B1 C9 C14 C13 178.1(3) . . . . ?
N5 C16 C17 N6 -36.4(8) . . . . ?
N24 C22 C23 N21 1.8(6) . . . . ?
C21 C22 C23 N21 -177.9(5) . . . . ?
N24 C22 C23 C24 -175.0(4) . . . . ?
C21 C22 C23 C24 5.3(8) . . . . ?
N22 C26 C27 N23 -4.0(6) . . . . ?
C25 C26 C27 N23 174.1(4) . . . . ?
N22 C26 C27 C28 174.6(4) . . . . ?
C25 C26 C27 C28 -7.4(8) . . . . ?
C2 C3 N1 O1 173.2(4) . . . . ?
C4 C3 N1 O1 -5.9(7) . . . . ?
C2 C3 N1 Co1 -0.1(5) . . . . ?
C4 C3 N1 Co1 -179.1(4) . . . . ?
C7 C6 N2 O2 -172.7(3) . . . . ?
C5 C6 N2 O2 5.4(6) . . . . ?
C7 C6 N2 Co1 -2.4(5) . . . . ?
C5 C6 N2 Co1 175.8(4) . . . . ?
C6 C7 N3 O3 -179.5(4) . . . . ?
C8 C7 N3 O3 1.0(7) . . . . ?
C6 C7 N3 Co1 -1.7(5) . . . . ?
C8 C7 N3 Co1 178.8(3) . . . . ?
C3 C2 N4 O4 178.0(4) . . . . ?
C1 C2 N4 O4 -0.4(7) . . . . ?
C3 C2 N4 Co1 4.1(5) . . . . ?
C1 C2 N4 Co1 -174.3(4) . . . . ?
C17 C16 N5 Co1 -170.1(4) . . . . ?
C16 C17 N6 Co2 -167.5(4) . . . . ?
C22 C23 N21 O21 -174.1(4) . . . . ?
C24 C23 N21 O21 2.6(7) . . . . ?
C22 C23 N21 Co2 -0.5(5) . . . . ?
C24 C23 N21 Co2 176.3(4) . . . . ?
C27 C26 N22 O22 176.5(3) . . . . ?
C25 C26 N22 O22 -1.5(7) . . . . ?
C27 C26 N22 Co2 2.8(5) . . . . ?
C25 C26 N22 Co2 -175.2(4) . . . . ?
C23 C22 N24 O24 179.1(4) . . . . ?
C21 C22 N24 O24 -1.2(8) . . . . ?
C23 C22 N24 Co2 -2.4(6) . . . . ?
C21 C22 N24 Co2 177.3(4) . . . . ?
C26 C27 N23 O23 179.2(4) . . . . ?
C28 C27 N23 O23 0.7(7) . . . . ?
C26 C27 N23 Co2 3.4(5) . . . . ?
C28 C27 N23 Co2 -175.1(4) . . . . ?
C3 N1 O1 B1 154.4(4) . . . . ?
Co1 N1 O1 B1 -33.0(5) . . . . ?
O5 B1 O1 N1 168.1(3) . . . . ?
O2 B1 O1 N1 55.8(5) . . . . ?
C9 B1 O1 N1 -70.5(4) . . . . ?
C6 N2 O2 B1 -160.1(4) . . . . ?
Co1 N2 O2 B1 30.3(5) . . . . ?
O5 B1 O2 N2 -166.8(3) . . . . ?
O1 B1 O2 N2 -54.4(5) . . . . ?
C9 B1 O2 N2 71.5(4) . . . . ?
O1 B1 O5 C15 -60.2(4) . . . . ?
O2 B1 O5 C15 58.0(4) . . . . ?
C9 B1 O5 C15 179.3(3) . . . . ?
C23 N21 O21 B2 -153.1(4) . . . . ?
Co2 N21 O21 B2 33.7(5) . . . . ?
O25 B2 O21 N21 -171.1(3) . . . . ?
O22 B2 O21 N21 -58.9(4) . . . . ?
C12 B2 O21 N21 67.6(4) . . . . ?
C26 N22 O22 B2 157.0(4) . . . . ?
Co2 N22 O22 B2 -29.9(5) . . . . ?
O25 B2 O22 N22 169.7(3) . . . . ?
O21 B2 O22 N22 57.0(4) . . . . ?
C12 B2 O22 N22 -68.8(4) . . . . ?
O21 B2 O25 C215 58.4(4) . . . . ?
O22 B2 O25 C215 -58.3(4) . . . . ?
C12 B2 O25 C215 179.5(3) . . . . ?
C6 N2 Co1 N4 -74(5) . . . . ?
O2 N2 Co1 N4 95(5) . . . . ?
C6 N2 Co1 N1 -175.5(3) . . . . ?
O2 N2 Co1 N1 -6.0(3) . . . . ?
C6 N2 Co1 N3 1.2(3) . . . . ?
O2 N2 Co1 N3 170.7(3) . . . . ?
C6 N2 Co1 C18 -89.4(3) . . . . ?
O2 N2 Co1 C18 80.1(3) . . . . ?
C6 N2 Co1 N5 93.8(3) . . . . ?
O2 N2 Co1 N5 -96.7(3) . . . . ?
C2 N4 Co1 N2 -105(5) . . . . ?
O4 N4 Co1 N2 82(5) . . . . ?
C2 N4 Co1 N1 -3.4(4) . . . . ?
O4 N4 Co1 N1 -176.9(4) . . . . ?
C2 N4 Co1 N3 179.9(4) . . . . ?
O4 N4 Co1 N3 6.3(4) . . . . ?
C2 N4 Co1 C18 -89.8(4) . . . . ?
O4 N4 Co1 C18 96.7(4) . . . . ?
C2 N4 Co1 N5 87.1(4) . . . . ?
O4 N4 Co1 N5 -86.5(4) . . . . ?
C3 N1 Co1 N2 -179.9(3) . . . . ?
O1 N1 Co1 N2 7.4(3) . . . . ?
C3 N1 Co1 N4 1.8(3) . . . . ?
O1 N1 Co1 N4 -170.9(3) . . . . ?
C3 N1 Co1 N3 92(2) . . . . ?
O1 N1 Co1 N3 -81(2) . . . . ?
C3 N1 Co1 C18 94.7(4) . . . . ?
O1 N1 Co1 C18 -78.0(3) . . . . ?
C3 N1 Co1 N5 -86.7(4) . . . . ?
O1 N1 Co1 N5 100.6(3) . . . . ?
C7 N3 Co1 N2 0.4(3) . . . . ?
O3 N3 Co1 N2 178.1(3) . . . . ?
C7 N3 Co1 N4 178.7(3) . . . . ?
O3 N3 Co1 N4 -3.6(3) . . . . ?
C7 N3 Co1 N1 89(2) . . . . ?
O3 N3 Co1 N1 -93(2) . . . . ?
C7 N3 Co1 C18 86.2(4) . . . . ?
O3 N3 Co1 C18 -96.1(3) . . . . ?
C7 N3 Co1 N5 -92.4(3) . . . . ?
O3 N3 Co1 N5 85.3(3) . . . . ?
C16 N5 Co1 N2 -77.0(4) . . . . ?
C16 N5 Co1 N4 102.7(4) . . . . ?
C16 N5 Co1 N1 -175.3(4) . . . . ?
C16 N5 Co1 N3 4.8(4) . . . . ?
C16 N5 Co1 C18 -150(3) . . . . ?
C26 N22 Co2 N24 114(4) . . . . ?
O22 N22 Co2 N24 -59(4) . . . . ?
C26 N22 Co2 N23 -0.9(4) . . . . ?
O22 N22 Co2 N23 -174.0(3) . . . . ?
C26 N22 Co2 N21 176.6(3) . . . . ?
O22 N22 Co2 N21 3.5(4) . . . . ?
C26 N22 Co2 C218 88.5(4) . . . . ?
O22 N22 Co2 C218 -84.6(3) . . . . ?
C26 N22 Co2 N6 -91.9(4) . . . . ?
O22 N22 Co2 N6 95.0(3) . . . . ?
C22 N24 Co2 N22 65(4) . . . . ?
O24 N24 Co2 N22 -117(4) . . . . ?
C22 N24 Co2 N23 179.2(4) . . . . ?
O24 N24 Co2 N23 -2.4(4) . . . . ?
C22 N24 Co2 N21 1.8(4) . . . . ?
O24 N24 Co2 N21 -179.8(4) . . . . ?
C22 N24 Co2 C218 90.1(4) . . . . ?
O24 N24 Co2 C218 -91.5(4) . . . . ?
C22 N24 Co2 N6 -89.5(4) . . . . ?
O24 N24 Co2 N6 88.9(4) . . . . ?
C27 N23 Co2 N22 -1.6(3) . . . . ?
O23 N23 Co2 N22 -177.3(4) . . . . ?
C27 N23 Co2 N24 -179.4(3) . . . . ?
O23 N23 Co2 N24 4.9(4) . . . . ?
C27 N23 Co2 N21 -83(3) . . . . ?
O23 N23 Co2 N21 102(3) . . . . ?
C27 N23 Co2 C218 -90.5(4) . . . . ?
O23 N23 Co2 C218 93.8(3) . . . . ?
C27 N23 Co2 N6 91.1(4) . . . . ?
O23 N23 Co2 N6 -84.5(3) . . . . ?
C23 N21 Co2 N22 -178.4(3) . . . . ?
O21 N21 Co2 N22 -5.3(3) . . . . ?
C23 N21 Co2 N24 -0.6(4) . . . . ?
O21 N21 Co2 N24 172.5(3) . . . . ?
C23 N21 Co2 N23 -98(3) . . . . ?
O21 N21 Co2 N23 75(3) . . . . ?
C23 N21 Co2 C218 -89.9(4) . . . . ?
O21 N21 Co2 C218 83.3(3) . . . . ?
C23 N21 Co2 N6 88.5(4) . . . . ?
O21 N21 Co2 N6 -98.4(3) . . . . ?
C17 N6 Co2 N22 105.0(4) . . . . ?
C17 N6 Co2 N24 -76.1(4) . . . . ?
C17 N6 Co2 N23 23.0(4) . . . . ?
C17 N6 Co2 N21 -157.3(4) . . . . ?
C17 N6 Co2 C218 -88(5) . . . . ?
