#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014728.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_7014728
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 H57 Co Mn N20, 2(Cl O4)'
_chemical_formula_sum            'C42 H57 Cl2 Co Mn N20 O8'
_chemical_formula_weight         1154.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4408(2)
_cell_length_b                   21.6681(5)
_cell_length_c                   21.9574(11)
_cell_measurement_reflns_used    4624
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.4858
_cell_measurement_theta_min      4.5112
_cell_volume                     5919.0(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18951
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.70
_diffrn_reflns_theta_min         4.57
_exptl_absorpt_coefficient_mu    5.284
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.3776
_exptl_crystal_size_mid          0.1714
_exptl_crystal_size_min          0.1524
_platon_squeeze_details
;
;
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2581
_reflns_number_gt                3308
_reflns_number_total             6225
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01098G.TXT
_cod_data_source_block           ctbh23cu
_cod_database_code               7014728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.64129(5) 0.58054(3) 0.63428(4) 0.0625(3) Uani 0.50 1 d P . .
Mn Mn 0.64129(5) 0.58054(3) 0.63428(4) 0.0625(3) Uani 0.50 1 d P . .
Cl Cl 1.01794(14) 0.75575(9) 0.59673(10) 0.1221(8) Uani 1 1 d D . .
O1 O 0.9677(5) 0.8091(2) 0.5822(3) 0.309(7) Uani 1 1 d D . .
O2 O 1.1250(3) 0.7660(3) 0.6005(2) 0.171(3) Uani 1 1 d D . .
O3 O 0.9985(5) 0.7133(2) 0.5531(2) 0.251(5) Uani 1 1 d D . .
O4 O 0.9811(4) 0.7351(3) 0.65083(19) 0.216(4) Uani 1 1 d D . .
N N 0.7973(4) 0.5769(2) 0.5109(3) 0.0928(15) Uani 1 1 d . . .
N1A N 0.6311(3) 0.5068(3) 0.5731(3) 0.0923(16) Uani 1 1 d . . .
N2A N 0.6264(4) 0.5057(2) 0.6904(3) 0.0974(17) Uani 1 1 d . . .
N3A N 0.6356(5) 0.4945(4) 0.7519(4) 0.131(3) Uani 1 1 d . . .
N1B N 0.8105(4) 0.58102(19) 0.6421(2) 0.0753(12) Uani 1 1 d . . .
N2B N 0.6679(3) 0.64267(16) 0.7038(2) 0.0749(13) Uani 1 1 d . . .
N3B N 0.6109(4) 0.68172(19) 0.7392(3) 0.105(2) Uani 1 1 d . . .
H3BB H 0.5404 0.6813 0.7427 0.126 Uiso 0.50 1 calc PR . .
N1C N 0.6327(3) 0.65129(19) 0.5692(2) 0.0779(13) Uani 1 1 d . . .
N2C N 0.4763(4) 0.6004(3) 0.6294(3) 0.0927(16) Uani 1 1 d . . .
N3C N 0.3827(6) 0.5771(4) 0.6517(3) 0.133(3) Uani 1 1 d . . .
H3CB H 0.3768 0.5486 0.6800 0.159 Uiso 1 1 calc R . .
C1A C 0.7516(5) 0.5230(3) 0.4847(3) 0.099(2) Uani 1 1 d . . .
H1AA H 0.7971 0.4870 0.4952 0.119 Uiso 1 1 calc R . .
H1AB H 0.7515 0.5273 0.4398 0.119 Uiso 1 1 calc R . .
C2A C 0.6365(5) 0.5107(4) 0.5065(4) 0.116(3) Uani 1 1 d . . .
H2AA H 0.5890 0.5444 0.4922 0.139 Uiso 1 1 calc R . .
H2AB H 0.6104 0.4716 0.4886 0.139 Uiso 1 1 calc R . .
C3A C 0.6224(4) 0.4525(3) 0.5973(5) 0.103(2) Uani 1 1 d . . .
H3AA H 0.6146 0.4165 0.5731 0.123 Uiso 1 1 calc R . .
C4A C 0.6251(4) 0.4498(3) 0.6630(4) 0.097(2) Uani 1 1 d . . .
C5A C 0.6329(5) 0.4036(3) 0.7072(5) 0.108(3) Uani 1 1 d . . .
H5AA H 0.6327 0.3602 0.7010 0.130 Uiso 1 1 calc R . .
C6A C 0.6412(6) 0.4353(5) 0.7624(5) 0.126(3) Uani 1 1 d . . .
C7A C 0.6524(6) 0.4093(5) 0.8236(4) 0.137(3) Uani 1 1 d . . .
H7AA H 0.6455 0.3643 0.8216 0.205 Uiso 1 1 calc R . .
H7AB H 0.5961 0.4261 0.8500 0.205 Uiso 1 1 calc R . .
H7AC H 0.7231 0.4201 0.8401 0.205 Uiso 1 1 calc R . .
C1B C 0.8983(4) 0.5718(3) 0.5442(3) 0.093(2) Uani 1 1 d . . .
H1BA H 0.9306 0.6133 0.5483 0.111 Uiso 1 1 calc R . .
H1BB H 0.9488 0.5459 0.5204 0.111 Uiso 1 1 calc R . .
C2B C 0.8850(5) 0.5439(3) 0.6070(3) 0.094(2) Uani 1 1 d . . .
H2BA H 0.8573 0.5012 0.6035 0.113 Uiso 1 1 calc R . .
H2BB H 0.9554 0.5424 0.6279 0.113 Uiso 1 1 calc R . .
C3B C 0.8475(4) 0.6207(2) 0.6798(3) 0.0761(16) Uani 1 1 d . . .
H3BA H 0.9228 0.6256 0.6854 0.091 Uiso 1 1 calc R . .
C4B C 0.7731(4) 0.6574(2) 0.7128(3) 0.0657(13) Uani 1 1 d . . .
C5B C 0.7809(5) 0.7071(2) 0.7539(3) 0.0852(17) Uani 1 1 d . . .
H5BA H 0.8439 0.7269 0.7686 0.102 Uiso 1 1 calc R . .
C6B C 0.6745(6) 0.7203(3) 0.7677(3) 0.099(2) Uani 1 1 d . . .
C7B C 0.6316(7) 0.7696(3) 0.8123(4) 0.134(3) Uani 1 1 d . . .
H7BA H 0.6815 0.7739 0.8465 0.200 Uiso 1 1 calc R . .
H7BB H 0.5609 0.7570 0.8275 0.200 Uiso 1 1 calc R . .
H7BC H 0.6252 0.8092 0.7911 0.200 Uiso 1 1 calc R . .
C1C C 0.7662(5) 0.6363(3) 0.4884(3) 0.0963(19) Uani 1 1 d . . .
H1CA H 0.7092 0.6310 0.4573 0.116 Uiso 1 1 calc R . .
H1CB H 0.8287 0.6558 0.4682 0.116 Uiso 1 1 calc R . .
C2C C 0.7252(5) 0.6791(2) 0.5380(4) 0.097(2) Uani 1 1 d . . .
H2CA H 0.7833 0.6870 0.5679 0.117 Uiso 1 1 calc R . .
H2CB H 0.7038 0.7191 0.5199 0.117 Uiso 1 1 calc R . .
C3C C 0.5377(4) 0.6717(2) 0.5569(3) 0.0799(16) Uani 1 1 d . . .
H3CA H 0.5268 0.7044 0.5288 0.096 Uiso 1 1 calc R . .
C4C C 0.4496(4) 0.6431(3) 0.5877(3) 0.0795(16) Uani 1 1 d . . .
C5C C 0.3373(5) 0.6470(4) 0.5828(4) 0.101(2) Uani 1 1 d . . .
H5CA H 0.2972 0.6736 0.5569 0.121 Uiso 1 1 calc R . .
C6C C 0.2987(7) 0.6058(4) 0.6222(4) 0.119(3) Uani 1 1 d . . .
C7C C 0.1901(7) 0.5855(5) 0.6426(4) 0.168(5) Uani 1 1 d . . .
H7CA H 0.1966 0.5472 0.6661 0.252 Uiso 1 1 calc R . .
H7CB H 0.1443 0.5783 0.6070 0.252 Uiso 1 1 calc R . .
H7CC H 0.1580 0.6176 0.6683 0.252 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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
N2A Co N2B 94.9(2) . . ?
N2A Co N1A 77.1(3) . . ?
N2B Co N1A 169.8(2) . . ?
N2A Co N1C 170.1(2) . . ?
N2B Co N1C 92.04(17) . . ?
N1A Co N1C 96.7(2) . . ?
N2A Co N2C 96.0(2) . . ?
N2B Co N2C 93.52(18) . . ?
N1A Co N2C 93.68(18) . . ?
N1C Co N2C 76.5(2) . . ?
N2A Co N1B 92.57(18) . . ?
N2B Co N1B 77.08(17) . . ?
N1A Co N1B 96.68(17) . . ?
N1C Co N1B 95.88(16) . . ?
N2C Co N1B 167.80(19) . . ?
O4 Cl O3 109.78(9) . . ?
O4 Cl O1 109.49(9) . . ?
O3 Cl O1 109.44(9) . . ?
O4 Cl O2 109.51(9) . . ?
O3 Cl O2 109.38(9) . . ?
O1 Cl O2 109.22(9) . . ?
C1A N C1C 119.4(6) . . ?
C1A N C1B 119.0(5) . . ?
C1C N C1B 118.3(5) . . ?
C3A N1A C2A 117.7(7) . . ?
C3A N1A Co 115.8(6) . . ?
C2A N1A Co 126.5(5) . . ?
C4A N2A N3A 106.2(7) . . ?
C4A N2A Co 116.3(6) . . ?
N3A N2A Co 136.4(6) . . ?
C6A N3A N2A 110.5(8) . . ?
C3B N1B C2B 119.2(5) . . ?
C3B N1B Co 114.5(3) . . ?
C2B N1B Co 126.2(4) . . ?
N3B N2B C4B 105.9(5) . . ?
N3B N2B Co 138.7(4) . . ?
C4B N2B Co 114.5(3) . . ?
C6B N3B N2B 111.0(5) . . ?
C6B N3B H3BB 124.5 . . ?
N2B N3B H3BB 124.5 . . ?
C3C N1C C2C 118.7(6) . . ?
C3C N1C Co 116.0(4) . . ?
C2C N1C Co 125.3(4) . . ?
C4C N2C N3C 106.8(7) . . ?
C4C N2C Co 114.7(4) . . ?
N3C N2C Co 137.9(6) . . ?
N2C N3C C6C 108.2(7) . . ?
N2C N3C H3CB 125.9 . . ?
C6C N3C H3CB 125.9 . . ?
N C1A C2A 113.0(5) . . ?
N C1A H1AA 109.0 . . ?
C2A C1A H1AA 109.0 . . ?
N C1A H1AB 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
N1A C2A C1A 111.3(6) . . ?
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 116.4(7) . . ?
N1A C3A H3AA 121.8 . . ?
C4A C3A H3AA 121.8 . . ?
N2A C4A C5A 109.4(8) . . ?
N2A C4A C3A 114.1(7) . . ?
C5A C4A C3A 136.4(7) . . ?
C6A C5A C4A 104.8(8) . . ?
C6A C5A H5AA 127.6 . . ?
C4A C5A H5AA 127.6 . . ?
N3A C6A C5A 109.1(9) . . ?
N3A C6A C7A 123.0(10) . . ?
C5A C6A C7A 127.9(10) . . ?
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 113.1(5) . . ?
N C1B H1BA 109.0 . . ?
C2B C1B H1BA 109.0 . . ?
N C1B H1BB 109.0 . . ?
C2B C1B H1BB 109.0 . . ?
H1BA C1B H1BB 107.8 . . ?
N1B C2B C1B 109.5(5) . . ?
N1B C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
N1B C2B H2BB 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
N1B C3B C4B 118.2(5) . . ?
N1B C3B H3BA 120.9 . . ?
C4B C3B H3BA 120.9 . . ?
N2B C4B C5B 109.8(4) . . ?
N2B C4B C3B 114.9(5) . . ?
C5B C4B C3B 135.3(5) . . ?
C6B C5B C4B 103.4(6) . . ?
C6B C5B H5BA 128.3 . . ?
C4B C5B H5BA 128.3 . . ?
N3B C6B C5B 109.8(6) . . ?
N3B C6B C7B 122.4(6) . . ?
C5B C6B C7B 127.7(8) . . ?
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 113.0(6) . . ?
N C1C H1CA 109.0 . . ?
C2C C1C H1CA 109.0 . . ?
N C1C H1CB 109.0 . . ?
C2C C1C H1CB 109.0 . . ?
H1CA C1C H1CB 107.8 . . ?
N1C C2C C1C 110.3(5) . . ?
N1C C2C H2CA 109.6 . . ?
C1C C2C H2CA 109.6 . . ?
N1C C2C H2CB 109.6 . . ?
C1C C2C H2CB 109.6 . . ?
H2CA C2C H2CB 108.1 . . ?
N1C C3C C4C 117.1(6) . . ?
N1C C3C H3CA 121.5 . . ?
C4C C3C H3CA 121.5 . . ?
N2C C4C C5C 109.9(6) . . ?
N2C C4C C3C 115.6(5) . . ?
C5C C4C C3C 134.5(7) . . ?
C6C C5C C4C 105.5(8) . . ?
C6C C5C H5CA 127.2 . . ?
C4C C5C H5CA 127.2 . . ?
C5C C6C N3C 109.5(7) . . ?
C5C C6C C7C 136.0(11) . . ?
N3C C6C C7C 114.4(9) . . ?
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 . . ?
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 N2A 2.045(6) . ?
Co N2B 2.063(5) . ?
Co N1A 2.091(6) . ?
Co N1C 2.099(5) . ?
Co N2C 2.100(6) . ?
Co N1B 2.113(5) . ?
Cl O4 1.349(3) . ?
Cl O3 1.350(3) . ?
Cl O1 1.353(3) . ?
Cl O2 1.353(3) . ?
N C1A 1.420(7) . ?
N C1C 1.433(7) . ?
N C1B 1.459(8) . ?
N1A C3A 1.296(9) . ?
N1A C2A 1.467(10) . ?
N2A C4A 1.353(8) . ?
N2A N3A 1.378(9) . ?
N3A C6A 1.305(12) . ?
N1B C3B 1.279(7) . ?
N1B C2B 1.448(7) . ?
N2B N3B 1.350(6) . ?
N2B C4B 1.362(6) . ?
N3B C6B 1.311(9) . ?
N3B H3BB 0.8800 . ?
N1C C3C 1.291(7) . ?
N1C C2C 1.467(6) . ?
N2C C4C 1.344(8) . ?
N2C N3C 1.360(7) . ?
N3C C6C 1.377(13) . ?
N3C H3CB 0.8800 . ?
C1A C2A 1.532(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.446(12) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.397(11) . ?
C5A C6A 1.396(13) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.464(12) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C1B C2B 1.515(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.420(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.407(8) . ?
C5B C6B 1.389(8) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.542(9) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C1C C2C 1.519(8) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.430(8) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.403(7) . ?
C5C C6C 1.334(11) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.489(10) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
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
N3B H3BB N3B 0.88 1.92 2.800(10) 173.0 4_656
N3C H3CB N3A 0.88 1.90 2.780(11) 173.4 4_656
C3A H3AA O1 0.95 2.55 3.320(8) 138.4 7_755
C1B H1BA O3 0.99 2.33 3.316(7) 176.3 .
C3B H3BA O4 0.95 2.60 3.051(7) 109.7 .
C3C H3CA O1 0.95 2.56 3.205(9) 125.1 3_466
C3C H3CA O3 0.95 2.56 3.504(9) 175.9 3_466
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
N2A Co N1A C3A -0.9(4) . . . . ?
N2B Co N1A C3A 38.4(11) . . . . ?
N1C Co N1A C3A -173.0(4) . . . . ?
N2C Co N1A C3A -96.2(4) . . . . ?
N1B Co N1A C3A 90.3(4) . . . . ?
N2A Co N1A C2A -178.7(5) . . . . ?
N2B Co N1A C2A -139.4(9) . . . . ?
N1C Co N1A C2A 9.2(5) . . . . ?
N2C Co N1A C2A 86.0(5) . . . . ?
N1B Co N1A C2A -87.6(5) . . . . ?
N2B Co N2A C4A -169.3(4) . . . . ?
N1A Co N2A C4A 4.2(4) . . . . ?
N1C Co N2A C4A 56.3(12) . . . . ?
N2C Co N2A C4A 96.6(4) . . . . ?
N1B Co N2A C4A -92.1(4) . . . . ?
N2B Co N2A N3A -3.6(5) . . . . ?
N1A Co N2A N3A 169.9(6) . . . . ?
N1C Co N2A N3A -137.9(10) . . . . ?
N2C Co N2A N3A -97.7(5) . . . . ?
N1B Co N2A N3A 73.7(5) . . . . ?
C4A N2A N3A C6A 0.8(7) . . . . ?
Co N2A N3A C6A -165.9(5) . . . . ?
N2A Co N1B C3B -100.0(4) . . . . ?
N2B Co N1B C3B -5.5(4) . . . . ?
N1A Co N1B C3B -177.3(4) . . . . ?
N1C Co N1B C3B 85.2(4) . . . . ?
N2C Co N1B C3B 34.7(12) . . . . ?
N2A Co N1B C2B 83.7(5) . . . . ?
N2B Co N1B C2B 178.2(5) . . . . ?
N1A Co N1B C2B 6.4(5) . . . . ?
N1C Co N1B C2B -91.1(5) . . . . ?
N2C Co N1B C2B -141.6(10) . . . . ?
N2A Co N2B N3B -93.3(5) . . . . ?
N1A Co N2B N3B -131.5(9) . . . . ?
N1C Co N2B N3B 79.6(5) . . . . ?
N2C Co N2B N3B 3.0(5) . . . . ?
N1B Co N2B N3B 175.2(5) . . . . ?
N2A Co N2B C4B 99.5(4) . . . . ?
N1A Co N2B C4B 61.3(10) . . . . ?
N1C Co N2B C4B -87.6(4) . . . . ?
N2C Co N2B C4B -164.1(4) . . . . ?
N1B Co N2B C4B 8.0(3) . . . . ?
C4B N2B N3B C6B 1.8(7) . . . . ?
Co N2B N3B C6B -166.0(4) . . . . ?
N2A Co N1C C3C 40.6(12) . . . . ?
N2B Co N1C C3C -93.9(4) . . . . ?
N1A Co N1C C3C 91.4(4) . . . . ?
N2C Co N1C C3C -0.8(4) . . . . ?
N1B Co N1C C3C -171.1(4) . . . . ?
N2A Co N1C C2C -140.3(10) . . . . ?
N2B Co N1C C2C 85.1(4) . . . . ?
N1A Co N1C C2C -89.6(5) . . . . ?
N2C Co N1C C2C 178.3(5) . . . . ?
N1B Co N1C C2C 7.9(5) . . . . ?
N2A Co N2C C4C -170.3(4) . . . . ?
N2B Co N2C C4C 94.4(4) . . . . ?
N1A Co N2C C4C -92.9(5) . . . . ?
N1C Co N2C C4C 3.1(4) . . . . ?
N1B Co N2C C4C 55.2(12) . . . . ?
N2A Co N2C N3C -0.5(7) . . . . ?
N2B Co N2C N3C -95.8(6) . . . . ?
N1A Co N2C N3C 76.9(7) . . . . ?
N1C Co N2C N3C 172.9(7) . . . . ?
N1B Co N2C N3C -134.9(10) . . . . ?
C4C N2C N3C C6C 0.8(8) . . . . ?
Co N2C N3C C6C -169.6(5) . . . . ?
C1C N C1A C2A -77.0(9) . . . . ?
C1B N C1A C2A 123.7(7) . . . . ?
C3A N1A C2A C1A -103.6(7) . . . . ?
Co N1A C2A C1A 74.2(7) . . . . ?
N C1A C2A N1A -56.0(9) . . . . ?
C2A N1A C3A C4A 175.6(5) . . . . ?
Co N1A C3A C4A -2.4(6) . . . . ?
N3A N2A C4A C5A 0.3(6) . . . . ?
Co N2A C4A C5A 170.1(4) . . . . ?
N3A N2A C4A C3A -176.4(5) . . . . ?
Co N2A C4A C3A -6.6(6) . . . . ?
N1A C3A C4A N2A 5.9(8) . . . . ?
N1A C3A C4A C5A -169.6(6) . . . . ?
N2A C4A C5A C6A -1.2(7) . . . . ?
C3A C4A C5A C6A 174.5(7) . . . . ?
N2A N3A C6A C5A -1.6(8) . . . . ?
N2A N3A C6A C7A 179.4(6) . . . . ?
C4A C5A C6A N3A 1.7(8) . . . . ?
C4A C5A C6A C7A -179.3(7) . . . . ?
C1A N C1B C2B -76.1(7) . . . . ?
C1C N C1B C2B 124.3(6) . . . . ?
C3B N1B C2B C1B -98.3(6) . . . . ?
Co N1B C2B C1B 77.8(6) . . . . ?
N C1B C2B N1B -58.2(7) . . . . ?
C2B N1B C3B C4B 178.8(5) . . . . ?
Co N1B C3B C4B 2.3(6) . . . . ?
N3B N2B C4B C5B -0.9(6) . . . . ?
Co N2B C4B C5B 170.4(3) . . . . ?
N3B N2B C4B C3B 179.3(5) . . . . ?
Co N2B C4B C3B -9.4(6) . . . . ?
N1B C3B C4B N2B 4.8(7) . . . . ?
N1B C3B C4B C5B -175.0(6) . . . . ?
N2B C4B C5B C6B -0.3(6) . . . . ?
C3B C4B C5B C6B 179.4(6) . . . . ?
N2B N3B C6B C5B -2.1(8) . . . . ?
N2B N3B C6B C7B -178.9(5) . . . . ?
C4B C5B C6B N3B 1.4(7) . . . . ?
C4B C5B C6B C7B 178.0(6) . . . . ?
C1A N C1C C2C 125.5(7) . . . . ?
C1B N C1C C2C -75.0(8) . . . . ?
C3C N1C C2C C1C -104.1(6) . . . . ?
Co N1C C2C C1C 76.9(7) . . . . ?
N C1C C2C N1C -58.3(8) . . . . ?
C2C N1C C3C C4C 179.3(5) . . . . ?
Co N1C C3C C4C -1.6(7) . . . . ?
N3C N2C C4C C5C -0.3(7) . . . . ?
Co N2C C4C C5C 172.6(4) . . . . ?
N3C N2C C4C C3C -177.8(5) . . . . ?
Co N2C C4C C3C -4.9(7) . . . . ?
N1C C3C C4C N2C 4.4(8) . . . . ?
N1C C3C C4C C5C -172.3(6) . . . . ?
N2C C4C C5C C6C -0.3(8) . . . . ?
C3C C4C C5C C6C 176.5(7) . . . . ?
C4C C5C C6C N3C 0.8(8) . . . . ?
C4C C5C C6C C7C 178.3(8) . . . . ?
N2C N3C C6C C5C -1.0(9) . . . . ?
N2C N3C C6C C7C -179.1(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.384 0.750 293 60 ' '
2 0.000 0.616 0.250 293 60 ' '
3 0.500 0.116 0.250 293 60 ' '
4 0.500 0.884 0.750 293 60 ' '
