#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014723.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_7014723
loop_
_publ_author_name
'Brewer, Cynthia T.'
'Brewer, Greg'
'Butcher, Ray J.'
'Carpenter, Everett E.'
'Schmiedekamp, Ann M.'
'Schmiedekamp, Carl'
'Straka, Alison'
'Viragh, Carol'
'Yuzefpolskiy, Yevgeniy'
'Zavalij, Peter'
_publ_section_title
;
 Synthesis and characterization of homo- and heterodinuclear
 M(II)-M'(III) (M(II) = Mn or Fe, M'(III) = Fe or Co) mixed-valence
 supramolecular pseudo-dimers. The effect of hydrogen bonding on spin
 state selection of M(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               194
_journal_paper_doi               10.1039/c0dt01098g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C42 H59 Co Fe N20, 2(BF4)
;
_chemical_formula_sum            'C42 H59 B2 Co F8 Fe N20'
_chemical_formula_weight         1132.49
_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                 92.713(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4341(14)
_cell_length_b                   12.4832(6)
_cell_length_c                   19.5995(7)
_cell_measurement_reflns_used    4492
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.3609
_cell_measurement_theta_min      4.5138
_cell_volume                     5238.3(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 1998)'
_computing_publication_material  Shelxtl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13247
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.64
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                3735
_reflns_number_total             5517
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01098G.TXT
_cod_data_source_block           ctbh12
_cod_database_code               7014723
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.37071(2) 0.63326(4) 0.69276(2) 0.04343(14) Uani 0.50 1 d P A 1
Fe Fe 0.37071(2) 0.63326(4) 0.69276(2) 0.04343(14) Uani 0.50 1 d P A 2
N N 0.22294(16) 0.6479(3) 0.62680(19) 0.0726(9) Uani 1 1 d . A .
N1A N 0.33850(12) 0.5245(2) 0.62326(13) 0.0517(6) Uani 1 1 d . . .
N2A N 0.40535(13) 0.4996(2) 0.73408(13) 0.0502(6) Uani 1 1 d . . .
N3A N 0.43345(14) 0.4700(3) 0.79308(14) 0.0655(8) Uani 1 1 d . A .
H3AB H 0.4484 0.5129 0.8240 0.079 Uiso 0.687(5) 1 calc PR . .
N1B N 0.34042(13) 0.7618(2) 0.63886(15) 0.0560(7) Uani 1 1 d . . .
N2B N 0.44301(13) 0.6578(2) 0.63528(13) 0.0543(7) Uani 1 1 d . . .
N3B N 0.49434(15) 0.6028(3) 0.62017(15) 0.0681(9) Uani 1 1 d . A .
H3BB H 0.5093 0.5484 0.6424 0.082 Uiso 0.41(2) 1 calc PR . .
N1C N 0.29681(14) 0.6216(2) 0.75268(15) 0.0591(7) Uani 1 1 d . . .
N2C N 0.39823(14) 0.7297(2) 0.76853(18) 0.0652(8) Uani 1 1 d . . .
N3C N 0.44315(17) 0.8029(3) 0.7795(3) 0.0998(15) Uani 1 1 d . A .
H3CB H 0.4753 0.8107 0.7554 0.120 Uiso 0.41(2) 1 calc PR . .
C1A C 0.23237(18) 0.5678(4) 0.5758(2) 0.0742(11) Uani 1 1 d . . .
H1AA H 0.2099 0.5890 0.5339 0.089 Uiso 1 1 calc R A .
H1AB H 0.2143 0.5010 0.5907 0.089 Uiso 1 1 calc R . .
C2A C 0.30094(17) 0.5479(4) 0.56053(19) 0.0669(10) Uani 1 1 d . A .
H2AA H 0.3035 0.4881 0.5292 0.080 Uiso 1 1 calc R . .
H2AB H 0.3176 0.6107 0.5387 0.080 Uiso 1 1 calc R . .
C3A C 0.35345(16) 0.4274(3) 0.63707(17) 0.0557(8) Uani 1 1 d . A .
H3AA H 0.3423 0.3715 0.6076 0.067 Uiso 1 1 calc R . .
C4A C 0.38832(15) 0.4091(3) 0.70051(17) 0.0522(7) Uani 1 1 d . A .
C5A C 0.40675(17) 0.3206(3) 0.7386(2) 0.0635(9) Uani 1 1 d . . .
H5AA H 0.4013 0.2487 0.7272 0.076 Uiso 1 1 calc R A .
C6A C 0.43469(18) 0.3623(4) 0.7966(2) 0.0712(11) Uani 1 1 d . A .
C7A C 0.4624(2) 0.3078(5) 0.8594(3) 0.1009(17) Uani 1 1 d . . .
H7AA H 0.4819 0.2420 0.8466 0.151 Uiso 1 1 calc R A .
H7AB H 0.4301 0.2928 0.8902 0.151 Uiso 1 1 calc R . .
H7AC H 0.4931 0.3539 0.8815 0.151 Uiso 1 1 calc R . .
C1B C 0.22777(18) 0.7591(4) 0.6089(2) 0.0769(11) Uani 1 1 d . . .
H1BA H 0.1888 0.7946 0.6182 0.092 Uiso 1 1 calc R A .
H1BB H 0.2335 0.7646 0.5602 0.092 Uiso 1 1 calc R . .
C2B C 0.28138(18) 0.8173(3) 0.6472(2) 0.0701(10) Uani 1 1 d . A .
H2BA H 0.2843 0.8899 0.6301 0.084 Uiso 1 1 calc R . .
H2BB H 0.2730 0.8211 0.6954 0.084 Uiso 1 1 calc R . .
C3B C 0.37817(17) 0.7964(3) 0.59505(18) 0.0600(8) Uani 1 1 d . A .
H3BA H 0.3697 0.8577 0.5693 0.072 Uiso 1 1 calc R . .
C4B C 0.43425(16) 0.7355(3) 0.58777(16) 0.0554(8) Uani 1 1 d . A .
C5B C 0.48247(18) 0.7308(4) 0.54237(18) 0.0689(10) Uani 1 1 d . . .
H5BA H 0.4885 0.7755 0.5053 0.083 Uiso 1 1 calc R A .
C6B C 0.51868(19) 0.6471(4) 0.56404(18) 0.0716(11) Uani 1 1 d . A .
C7B C 0.5769(2) 0.6006(5) 0.5354(2) 0.0998(17) Uani 1 1 d . . .
H7BA H 0.5985 0.5581 0.5698 0.150 Uiso 1 1 calc R A .
H7BB H 0.6035 0.6576 0.5216 0.150 Uiso 1 1 calc R . .
H7BC H 0.5656 0.5565 0.4967 0.150 Uiso 1 1 calc R . .
C1C C 0.19606(17) 0.6178(4) 0.6892(2) 0.0772(12) Uani 1 1 d . . .
H1CA H 0.1599 0.5729 0.6787 0.093 Uiso 1 1 calc R A .
H1CB H 0.1815 0.6819 0.7116 0.093 Uiso 1 1 calc R . .
C2C C 0.24066(18) 0.5578(3) 0.7390(2) 0.0718(10) Uani 1 1 d . A .
H2CA H 0.2203 0.5442 0.7813 0.086 Uiso 1 1 calc R . .
H2CB H 0.2518 0.4894 0.7195 0.086 Uiso 1 1 calc R . .
C3C C 0.30184(19) 0.6766(3) 0.8080(2) 0.0676(9) Uani 1 1 d . A .
H3CA H 0.2718 0.6732 0.8406 0.081 Uiso 1 1 calc R . .
C4C C 0.3555(2) 0.7428(3) 0.8171(2) 0.0695(10) Uani 1 1 d . A .
C5C C 0.3749(3) 0.8261(4) 0.8606(3) 0.1005(18) Uani 1 1 d . . .
H5CA H 0.3439 0.8827 0.8604 0.121 Uiso 1 1 calc R A .
H5CB H 0.3822 0.8004 0.9070 0.121 Uiso 1 1 calc R . .
C6C C 0.4302(3) 0.8624(4) 0.8340(4) 0.115(2) Uani 1 1 d . A .
C7C C 0.4718(3) 0.9531(4) 0.8572(5) 0.177(4) Uani 1 1 d . . .
H7CA H 0.5147 0.9328 0.8531 0.265 Uiso 1 1 calc R A .
H7CB H 0.4647 0.9697 0.9040 0.265 Uiso 1 1 calc R . .
H7CC H 0.4628 1.0149 0.8294 0.265 Uiso 1 1 calc R . .
B1A B 0.35533(12) 0.0977(2) 0.58245(14) 0.111(3) Uani 0.547(5) 1 d PD B 1
F1 F 0.38954(18) 0.0665(4) 0.53214(17) 0.201(4) Uani 0.547(5) 1 d PDU B 1
F2 F 0.38077(19) 0.0635(4) 0.64087(16) 0.163(3) Uani 0.547(5) 1 d PDU B 1
F3 F 0.3522(3) 0.2029(2) 0.5832(3) 0.236(5) Uani 0.547(5) 1 d PDU B 1
F4 F 0.29871(14) 0.0577(4) 0.5736(2) 0.166(3) Uani 0.547(5) 1 d PDU B 1
B1B B 0.36146(13) 0.1250(2) 0.57237(16) 0.111(3) Uani 0.453(5) 1 d PD B 2
F1A F 0.41434(16) 0.1787(3) 0.5744(3) 0.169(4) Uani 0.453(5) 1 d PDU B 2
F2A F 0.3683(3) 0.0351(3) 0.5386(3) 0.160(4) Uani 0.453(5) 1 d PDU B 2
F3A F 0.3174(2) 0.1830(4) 0.5415(4) 0.247(6) Uani 0.453(5) 1 d PDU B 2
F4A F 0.3458(3) 0.1034(5) 0.6350(2) 0.217(5) Uani 0.453(5) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N2C Co N2B 96.84(13) . . ?
N2C Co N2A 96.49(12) . . ?
N2B Co N2A 94.27(11) . . ?
N2C Co N1B 89.19(13) . . ?
N2B Co N1B 79.62(12) . . ?
N2A Co N1B 172.14(11) . . ?
N2C Co N1C 79.73(13) . . ?
N2B Co N1C 175.20(13) . . ?
N2A Co N1C 89.48(11) . . ?
N1B Co N1C 96.90(12) . . ?
N2C Co N1A 173.71(13) . . ?
N2B Co N1A 88.39(11) . . ?
N2A Co N1A 79.59(11) . . ?
N1B Co N1A 95.20(12) . . ?
N1C Co N1A 95.24(12) . . ?
C1C N C1B 120.1(4) . . ?
C1C N C1A 119.3(4) . . ?
C1B N C1A 119.3(4) . . ?
C3A N1A C2A 119.2(3) . . ?
C3A N1A Co 114.8(2) . . ?
C2A N1A Co 126.0(3) . . ?
N3A N2A C4A 107.1(3) . . ?
N3A N2A Co 137.2(2) . . ?
C4A N2A Co 114.7(2) . . ?
N2A N3A C6A 109.2(3) . . ?
N2A N3A H3AB 125.4 . . ?
C6A N3A H3AB 125.4 . . ?
C3B N1B C2B 119.6(3) . . ?
C3B N1B Co 114.9(2) . . ?
C2B N1B Co 125.4(2) . . ?
N3B N2B C4B 107.7(3) . . ?
N3B N2B Co 135.9(2) . . ?
C4B N2B Co 114.6(2) . . ?
N2B N3B C6B 108.7(3) . . ?
N2B N3B H3BB 125.6 . . ?
C6B N3B H3BB 125.6 . . ?
C3C N1C C2C 118.9(3) . . ?
C3C N1C Co 114.6(3) . . ?
C2C N1C Co 126.5(2) . . ?
N3C N2C C4C 108.0(4) . . ?
N3C N2C Co 136.3(3) . . ?
C4C N2C Co 114.2(3) . . ?
N2C N3C C6C 109.4(5) . . ?
N2C N3C H3CB 125.3 . . ?
C6C N3C H3CB 125.3 . . ?
N C1A C2A 114.6(3) . . ?
N C1A H1AA 108.6 . . ?
C2A C1A H1AA 108.6 . . ?
N C1A H1AB 108.6 . . ?
C2A C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.6 . . ?
N1A C2A C1A 111.2(3) . . ?
N1A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
N1A C3A C4A 116.6(3) . . ?
N1A C3A H3AA 121.7 . . ?
C4A C3A H3AA 121.7 . . ?
N2A C4A C5A 110.0(3) . . ?
N2A C4A C3A 114.0(3) . . ?
C5A C4A C3A 135.9(3) . . ?
C6A C5A C4A 104.4(4) . . ?
C6A C5A H5AA 127.8 . . ?
C4A C5A H5AA 127.8 . . ?
N3A C6A C5A 109.4(3) . . ?
N3A C6A C7A 120.0(4) . . ?
C5A C6A C7A 130.6(4) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N C1B C2B 113.6(3) . . ?
N C1B H1BA 108.8 . . ?
C2B C1B H1BA 108.8 . . ?
N C1B H1BB 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
N1B C2B C1B 110.8(3) . . ?
N1B C2B H2BA 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 108.1 . . ?
N1B C3B C4B 116.5(3) . . ?
N1B C3B H3BA 121.7 . . ?
C4B C3B H3BA 121.7 . . ?
N2B C4B C5B 109.0(3) . . ?
N2B C4B C3B 113.7(3) . . ?
C5B C4B C3B 137.2(3) . . ?
C6B C5B C4B 105.2(3) . . ?
C6B C5B H5BA 127.4 . . ?
C4B C5B H5BA 127.4 . . ?
C5B C6B N3B 109.4(3) . . ?
C5B C6B C7B 130.6(4) . . ?
N3B C6B C7B 120.0(4) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N C1C C2C 114.2(3) . . ?
N C1C H1CA 108.7 . . ?
C2C C1C H1CA 108.7 . . ?
N C1C H1CB 108.7 . . ?
C2C C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
N1C C2C C1C 109.6(3) . . ?
N1C C2C H2CA 109.8 . . ?
C1C C2C H2CA 109.8 . . ?
N1C C2C H2CB 109.8 . . ?
C1C C2C H2CB 109.8 . . ?
H2CA C2C H2CB 108.2 . . ?
N1C C3C C4C 116.9(4) . . ?
N1C C3C H3CA 121.6 . . ?
C4C C3C H3CA 121.6 . . ?
N2C C4C C5C 108.9(5) . . ?
N2C C4C C3C 114.2(3) . . ?
C5C C4C C3C 136.6(5) . . ?
C6C C5C C4C 104.4(5) . . ?
C6C C5C H5CA 110.9 . . ?
C4C C5C H5CA 110.9 . . ?
C6C C5C H5CB 110.9 . . ?
C4C C5C H5CB 110.9 . . ?
H5CA C5C H5CB 108.9 . . ?
N3C C6C C5C 109.3(4) . . ?
N3C C6C C7C 121.1(7) . . ?
C5C C6C C7C 129.6(7) . . ?
C6C C7C H7CA 109.5 . . ?
C6C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C6C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
F3 B1A F1 109.53(10) . . ?
F3 B1A F2 109.48(10) . . ?
F1 B1A F2 109.49(10) . . ?
F3 B1A F4 109.45(10) . . ?
F1 B1A F4 109.44(10) . . ?
F2 B1A F4 109.44(10) . . ?
F1A B1B F3A 109.47(10) . . ?
F1A B1B F4A 109.43(10) . . ?
F3A B1B F4A 109.48(10) . . ?
F1A B1B F2A 109.47(10) . . ?
F3A B1B F2A 109.45(10) . . ?
F4A B1B F2A 109.53(10) . . ?
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
Co N2C 1.980(3) . ?
Co N2B 1.982(3) . ?
Co N2A 1.984(3) . ?
Co N1B 2.012(3) . ?
Co N1C 2.021(3) . ?
Co N1A 2.022(3) . ?
N C1C 1.427(6) . ?
N C1B 1.436(5) . ?
N C1A 1.435(5) . ?
N1A C3A 1.279(4) . ?
N1A C2A 1.467(4) . ?
N2A N3A 1.330(4) . ?
N2A C4A 1.348(4) . ?
N3A C6A 1.347(5) . ?
N3A H3AB 0.8600 . ?
N1B C3B 1.282(5) . ?
N1B C2B 1.459(4) . ?
N2B N3B 1.342(4) . ?
N2B C4B 1.351(4) . ?
N3B C6B 1.358(5) . ?
N3B H3BB 0.8600 . ?
N1C C3C 1.283(5) . ?
N1C C2C 1.458(5) . ?
N2C N3C 1.338(5) . ?
N2C C4C 1.362(5) . ?
N3C C6C 1.340(8) . ?
N3C H3CB 0.8600 . ?
C1A C2A 1.534(5) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.438(5) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.381(5) . ?
C5A C6A 1.363(6) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.504(6) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C1B C2B 1.528(6) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.435(5) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.397(5) . ?
C5B C6B 1.357(6) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.508(5) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C1C C2C 1.529(6) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.420(6) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.396(6) . ?
C5C C6C 1.392(9) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C C7C 1.500(7) . ?
C7C H7CA 0.9600 . ?
C7C H7CB 0.9600 . ?
C7C H7CC 0.9600 . ?
B1A F3 1.3150(12) . ?
B1A F1 1.3155(12) . ?
B1A F2 1.3157(12) . ?
B1A F4 1.3159(12) . ?
B1B F1A 1.3154(12) . ?
B1B F3A 1.3154(12) . ?
B1B F4A 1.3154(12) . ?
B1B F2A 1.3155(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AB N3B 0.86 1.96 2.790(5) 162.6 2_656
N3B H3BB N3A 0.86 1.98 2.790(5) 156.8 2_656
N3C H3CB N3C 0.86 1.91 2.747(9) 164.4 2_656
C3A H3AA F3 0.93 2.17 2.995(5) 147.1 .
C2B H2BA F4 0.97 2.40 3.358(7) 171.6 1_565
C3B H3BA F2A 0.93 2.29 3.182(6) 159.5 1_565
C2C H2CA F4A 0.97 2.34 3.209(5) 149.0 4_556
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
N2C Co N1A C3A -51.1(12) . . . . ?
N2B Co N1A C3A 95.3(2) . . . . ?
N2A Co N1A C3A 0.7(2) . . . . ?
N1B Co N1A C3A 174.7(2) . . . . ?
N1C Co N1A C3A -87.8(2) . . . . ?
N2C Co N1A C2A 129.1(10) . . . . ?
N2B Co N1A C2A -84.5(3) . . . . ?
N2A Co N1A C2A -179.1(3) . . . . ?
N1B Co N1A C2A -5.1(3) . . . . ?
N1C Co N1A C2A 92.4(3) . . . . ?
N2C Co N2A N3A 5.2(3) . . . . ?
N2B Co N2A N3A 102.6(3) . . . . ?
N1B Co N2A N3A 141.3(8) . . . . ?
N1C Co N2A N3A -74.4(3) . . . . ?
N1A Co N2A N3A -169.8(3) . . . . ?
N2C Co N2A C4A 171.2(2) . . . . ?
N2B Co N2A C4A -91.4(2) . . . . ?
N1B Co N2A C4A -52.7(9) . . . . ?
N1C Co N2A C4A 91.6(2) . . . . ?
N1A Co N2A C4A -3.8(2) . . . . ?
C4A N2A N3A C6A 0.5(4) . . . . ?
Co N2A N3A C6A 167.2(3) . . . . ?
N2C Co N1B C3B 98.2(3) . . . . ?
N2B Co N1B C3B 1.0(3) . . . . ?
N2A Co N1B C3B -38.3(10) . . . . ?
N1C Co N1B C3B 177.7(3) . . . . ?
N1A Co N1B C3B -86.4(3) . . . . ?
N2C Co N1B C2B -80.4(3) . . . . ?
N2B Co N1B C2B -177.5(3) . . . . ?
N2A Co N1B C2B 143.2(8) . . . . ?
N1C Co N1B C2B -0.9(3) . . . . ?
N1A Co N1B C2B 95.1(3) . . . . ?
N2C Co N2B N3B 104.5(3) . . . . ?
N2A Co N2B N3B 7.4(3) . . . . ?
N1B Co N2B N3B -167.6(3) . . . . ?
N1C Co N2B N3B 148.7(13) . . . . ?
N1A Co N2B N3B -72.0(3) . . . . ?
N2C Co N2B C4B -93.7(3) . . . . ?
N2A Co N2B C4B 169.3(2) . . . . ?
N1B Co N2B C4B -5.7(2) . . . . ?
N1C Co N2B C4B -49.5(15) . . . . ?
N1A Co N2B C4B 89.9(3) . . . . ?
C4B N2B N3B C6B 1.3(4) . . . . ?
Co N2B N3B C6B 164.0(3) . . . . ?
N2C Co N1C C3C -0.8(3) . . . . ?
N2B Co N1C C3C -45.5(15) . . . . ?
N2A Co N1C C3C 95.9(3) . . . . ?
N1B Co N1C C3C -88.7(3) . . . . ?
N1A Co N1C C3C 175.4(3) . . . . ?
N2C Co N1C C2C 179.7(3) . . . . ?
N2B Co N1C C2C 135.1(13) . . . . ?
N2A Co N1C C2C -83.6(3) . . . . ?
N1B Co N1C C2C 91.8(3) . . . . ?
N1A Co N1C C2C -4.1(3) . . . . ?
N2B Co N2C N3C 9.6(4) . . . . ?
N2A Co N2C N3C 104.7(4) . . . . ?
N1B Co N2C N3C -69.8(4) . . . . ?
N1C Co N2C N3C -167.0(4) . . . . ?
N1A Co N2C N3C 155.8(9) . . . . ?
N2B Co N2C C4C 173.6(3) . . . . ?
N2A Co N2C C4C -91.3(3) . . . . ?
N1B Co N2C C4C 94.2(3) . . . . ?
N1C Co N2C C4C -3.0(3) . . . . ?
N1A Co N2C C4C -40.2(12) . . . . ?
C4C N2C N3C C6C 0.1(5) . . . . ?
Co N2C N3C C6C 164.7(4) . . . . ?
C1C N C1A C2A -116.2(4) . . . . ?
C1B N C1A C2A 77.2(5) . . . . ?
C3A N1A C2A C1A 101.9(4) . . . . ?
Co N1A C2A C1A -78.3(4) . . . . ?
N C1A C2A N1A 53.4(5) . . . . ?
C2A N1A C3A C4A -177.8(3) . . . . ?
Co N1A C3A C4A 2.4(4) . . . . ?
N3A N2A C4A C5A -0.8(4) . . . . ?
Co N2A C4A C5A -170.9(2) . . . . ?
N3A N2A C4A C3A 176.2(3) . . . . ?
Co N2A C4A C3A 6.1(3) . . . . ?
N1A C3A C4A N2A -5.7(4) . . . . ?
N1A C3A C4A C5A 170.3(4) . . . . ?
N2A C4A C5A C6A 0.8(4) . . . . ?
C3A C4A C5A C6A -175.3(4) . . . . ?
N2A N3A C6A C5A 0.0(4) . . . . ?
N2A N3A C6A C7A -178.3(3) . . . . ?
C4A C5A C6A N3A -0.5(4) . . . . ?
C4A C5A C6A C7A 177.5(4) . . . . ?
C1C N C1B C2B 77.4(5) . . . . ?
C1A N C1B C2B -116.1(4) . . . . ?
C3B N1B C2B C1B 99.8(4) . . . . ?
Co N1B C2B C1B -81.7(4) . . . . ?
N C1B C2B N1B 54.3(5) . . . . ?
C2B N1B C3B C4B -177.7(3) . . . . ?
Co N1B C3B C4B 3.6(4) . . . . ?
N3B N2B C4B C5B -1.5(4) . . . . ?
Co N2B C4B C5B -168.4(2) . . . . ?
N3B N2B C4B C3B 176.0(3) . . . . ?
Co N2B C4B C3B 9.1(4) . . . . ?
N1B C3B C4B N2B -8.5(5) . . . . ?
N1B C3B C4B C5B 168.0(4) . . . . ?
N2B C4B C5B C6B 1.2(4) . . . . ?
C3B C4B C5B C6B -175.5(4) . . . . ?
C4B C5B C6B N3B -0.4(5) . . . . ?
C4B C5B C6B C7B 178.7(5) . . . . ?
N2B N3B C6B C5B -0.6(5) . . . . ?
N2B N3B C6B C7B -179.8(4) . . . . ?
C1B N C1C C2C -118.3(4) . . . . ?
C1A N C1C C2C 75.2(5) . . . . ?
C3C N1C C2C C1C 99.8(4) . . . . ?
Co N1C C2C C1C -80.8(4) . . . . ?
N C1C C2C N1C 55.5(5) . . . . ?
C2C N1C C3C C4C -176.1(3) . . . . ?
Co N1C C3C C4C 4.4(5) . . . . ?
N3C N2C C4C C5C -0.9(5) . . . . ?
Co N2C C4C C5C -169.3(3) . . . . ?
N3C N2C C4C C3C 174.5(3) . . . . ?
Co N2C C4C C3C 6.1(4) . . . . ?
N1C C3C C4C N2C -6.9(5) . . . . ?
N1C C3C C4C C5C 166.7(5) . . . . ?
N2C C4C C5C C6C 1.4(5) . . . . ?
C3C C4C C5C C6C -172.5(5) . . . . ?
N2C N3C C6C C5C 0.8(6) . . . . ?
N2C N3C C6C C7C -178.4(5) . . . . ?
C4C C5C C6C N3C -1.3(6) . . . . ?
C4C C5C C6C C7C 177.8(6) . . . . ?
