#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015252.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_7015252
loop_
_publ_author_name
'Roggan, Stefan'
'Limberg, Christian'
'Knispel, Christina'
'Tilley, T. Don'
_publ_section_title
;
 Transition metal complexes of the novel hexadentate ligand
 1,4-bis(di(N-methylimidazol-2-yl)methyl)phthalazine.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4315
_journal_page_last               4323
_journal_paper_doi               10.1039/c0dt01406k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C28 H34 Cl2 Co2 N10 O2, 2(F6 P), unknown solvate'
_chemical_formula_sum            'C28 H34 Cl2 Co2 F12 N10 O2 P2'
_chemical_formula_weight         1021.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 101.431(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.2485(7)
_cell_length_b                   11.1423(2)
_cell_length_c                   27.0595(6)
_cell_measurement_reflns_used    56342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.04
_cell_volume                     9530.2(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       'ω-rotation,ω-incr.=1°,281 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8967
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        4
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
The correction was carried out by ABSCOR (Stoe, 1997), a modification of
DIFABS (Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.
In contrary to DIFABS, ABSCOR loads F² values instead of F ones.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8967
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0452
_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)+(0.0782P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                6118
_reflns_number_total             8967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01406k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7015252
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
C1 C 0.73024(13) 0.3695(3) 0.34936(16) 0.0486(10) Uani 1 1 d . . .
H1 H 0.7309 0.2850 0.3542 0.058 Uiso 1 1 calc R . .
C2 C 0.76384(13) 0.4414(4) 0.35927(15) 0.0457(10) Uani 1 1 d . . .
H2 H 0.7923 0.4179 0.3716 0.055 Uiso 1 1 calc R . .
C3 C 0.70750(12) 0.5485(3) 0.33049(12) 0.0320(8) Uani 1 1 d . . .
C4 C 0.77540(12) 0.6641(4) 0.35341(16) 0.0451(9) Uani 1 1 d . . .
H4A H 0.7700 0.7086 0.3215 0.054 Uiso 1 1 calc R . .
H4B H 0.8053 0.6415 0.3620 0.054 Uiso 1 1 calc R . .
H4C H 0.7684 0.7148 0.3802 0.054 Uiso 1 1 calc R . .
C5 C 0.59762(13) 0.5416(4) 0.21379(14) 0.0457(9) Uani 1 1 d . . .
H5 H 0.5770 0.4855 0.1980 0.055 Uiso 1 1 calc R . .
C6 C 0.60687(14) 0.6485(4) 0.19365(14) 0.0494(10) Uani 1 1 d . . .
H6 H 0.5942 0.6799 0.1616 0.059 Uiso 1 1 calc R . .
C7 C 0.64711(11) 0.6269(3) 0.26861(12) 0.0316(7) Uani 1 1 d . . .
C8 C 0.65912(15) 0.8162(4) 0.22255(15) 0.0496(10) Uani 1 1 d . . .
H8A H 0.6439 0.8567 0.1922 0.060 Uiso 1 1 calc R . .
H8B H 0.6884 0.8010 0.2192 0.060 Uiso 1 1 calc R . .
H8C H 0.6590 0.8674 0.2520 0.060 Uiso 1 1 calc R . .
C9 C 0.67717(10) 0.6505(3) 0.31719(11) 0.0272(7) Uani 1 1 d . . .
H9 H 0.6932 0.7263 0.3144 0.033 Uiso 1 1 calc R . .
C10 C 0.65202(10) 0.6626(3) 0.35961(11) 0.0265(7) Uani 1 1 d . . .
C11 C 0.65207(10) 0.7662(3) 0.39035(12) 0.0281(7) Uani 1 1 d . . .
C12 C 0.67326(11) 0.8730(3) 0.38289(13) 0.0330(8) Uani 1 1 d . . .
H12 H 0.6885 0.8787 0.3563 0.040 Uiso 1 1 calc R . .
C13 C 0.67185(12) 0.9689(3) 0.41422(14) 0.0393(9) Uani 1 1 d . . .
H13 H 0.6855 1.0418 0.4088 0.047 Uiso 1 1 calc R . .
C14 C 0.65040(13) 0.9601(3) 0.45410(15) 0.0424(9) Uani 1 1 d . . .
H14 H 0.6503 1.0268 0.4760 0.051 Uiso 1 1 calc R . .
C15 C 0.62964(12) 0.8575(3) 0.46223(13) 0.0365(8) Uani 1 1 d . . .
H15 H 0.6150 0.8533 0.4894 0.044 Uiso 1 1 calc R . .
C16 C 0.62989(11) 0.7580(3) 0.43029(12) 0.0291(7) Uani 1 1 d . . .
C17 C 0.60881(11) 0.6475(3) 0.43493(12) 0.0287(7) Uani 1 1 d . . .
C18 C 0.62466(12) 0.3300(3) 0.52176(13) 0.0368(8) Uani 1 1 d . . .
H18 H 0.6289 0.2463 0.5180 0.044 Uiso 1 1 calc R . .
C19 C 0.64015(12) 0.3945(3) 0.56372(13) 0.0364(8) Uani 1 1 d . . .
H19 H 0.6570 0.3658 0.5942 0.044 Uiso 1 1 calc R . .
C20 C 0.60368(11) 0.5118(3) 0.50551(12) 0.0309(7) Uani 1 1 d . . .
C21 C 0.63488(14) 0.6134(4) 0.58760(15) 0.0483(10) Uani 1 1 d . . .
H21A H 0.6510 0.6744 0.5733 0.058 Uiso 1 1 calc R . .
H21B H 0.6514 0.5858 0.6200 0.058 Uiso 1 1 calc R . .
H21C H 0.6081 0.6479 0.5927 0.058 Uiso 1 1 calc R . .
C22 C 0.58418(11) 0.6202(3) 0.47685(12) 0.0309(7) Uani 1 1 d . . .
H22 H 0.5858 0.6905 0.5001 0.037 Uiso 1 1 calc R . .
C23 C 0.53889(11) 0.5940(3) 0.45375(12) 0.0335(8) Uani 1 1 d . . .
C24 C 0.48369(12) 0.5073(4) 0.41047(14) 0.0426(9) Uani 1 1 d . . .
H25 H 0.4662 0.4516 0.3893 0.051 Uiso 1 1 calc R . .
C25 C 0.46986(13) 0.6048(4) 0.43183(14) 0.0457(10) Uani 1 1 d . . .
H24 H 0.4413 0.6303 0.4285 0.055 Uiso 1 1 calc R . .
C26 C 0.50578(14) 0.7712(4) 0.48888(16) 0.0510(10) Uani 1 1 d . . .
H26A H 0.5237 0.8309 0.4767 0.061 Uiso 1 1 calc R . .
H26B H 0.5170 0.7543 0.5246 0.061 Uiso 1 1 calc R . .
H26C H 0.4769 0.8025 0.4850 0.061 Uiso 1 1 calc R . .
C27 C 0.65265(15) 0.2423(4) 0.23516(15) 0.0514(11) Uani 1 1 d . . .
H27A H 0.6781 0.2926 0.2417 0.062 Uiso 1 1 calc R . .
H27B H 0.6338 0.2695 0.2042 0.062 Uiso 1 1 calc R . .
H27C H 0.6607 0.1586 0.2312 0.062 Uiso 1 1 calc R . .
C28 C 0.55031(17) 0.1173(4) 0.4077(2) 0.0671(13) Uani 1 1 d . . .
H28A H 0.5729 0.1004 0.4368 0.080 Uiso 1 1 calc R . .
H28B H 0.5608 0.1042 0.3765 0.080 Uiso 1 1 calc R . .
H28C H 0.5263 0.0637 0.4084 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.63743(3) 0.27579(8) 0.39477(4) 0.0427(2) Uani 1 1 d . . .
Cl2 Cl 0.55351(3) 0.39482(10) 0.31682(4) 0.0509(3) Uani 1 1 d . . .
Co1 Co 0.629743(17) 0.40452(4) 0.319219(18) 0.03614(14) Uani 1 1 d . . .
Co2 Co 0.575358(16) 0.38816(4) 0.408310(17) 0.03335(13) Uani 1 1 d . . .
F1 F 0.78426(9) 0.1452(2) 0.34252(11) 0.0438(8) Uani 0.800(5) 1 d PDU A 1
F1S F 0.7684(4) 0.0964(11) 0.3609(4) 0.049(3) Uiso 0.200(5) 1 d PDU A 2
F2 F 0.71548(8) 0.0768(2) 0.32212(10) 0.0623(7) Uani 1 1 d D A 1
F3 F 0.76821(9) -0.0382(2) 0.36779(10) 0.0483(9) Uani 0.800(5) 1 d PDU A 1
F3S F 0.7513(4) -0.0964(10) 0.3307(5) 0.056(4) Uiso 0.200(5) 1 d PDU A 2
F4 F 0.73811(12) -0.0870(3) 0.28973(14) 0.0686(11) Uani 0.800(5) 1 d PDU A 1
F4S F 0.7422(5) -0.0199(16) 0.2545(5) 0.083(5) Uiso 0.200(5) 1 d PDU A 2
F5 F 0.80556(8) -0.0147(3) 0.30621(9) 0.0639(7) Uani 1 1 d D A 1
F6 F 0.75488(10) 0.0992(3) 0.26245(10) 0.0520(9) Uani 0.800(5) 1 d PDU A 1
F6S F 0.7560(4) 0.1592(12) 0.2806(5) 0.056(4) Uiso 0.200(5) 1 d PDU A 2
F7 F 0.5894(2) 0.1416(3) 0.60135(12) 0.082(2) Uani 0.777(9) 1 d PDU B 1
F7S F 0.6214(4) 0.1180(10) 0.6038(4) 0.042(3) Uiso 0.223(9) 1 d PDU B 2
F8 F 0.54456(16) -0.0085(6) 0.5906(3) 0.119(2) Uani 0.777(9) 1 d PDU B 1
F8S F 0.5540(3) 0.0536(12) 0.6004(4) 0.048(4) Uiso 0.223(9) 1 d PDU B 2
F9 F 0.60926(14) -0.0349(3) 0.64293(9) 0.1046(13) Uani 1 1 d D B .
F10 F 0.5938(2) -0.1331(3) 0.57249(14) 0.0646(14) Uani 0.777(9) 1 d PDU B 1
F10S F 0.5714(5) -0.1221(12) 0.5677(6) 0.063(5) Uiso 0.223(9) 1 d PDU B 2
F11 F 0.63866(14) 0.0196(7) 0.5775(2) 0.122(3) Uani 0.777(9) 1 d PDU B 1
F11S F 0.6363(3) -0.0570(11) 0.5723(4) 0.044(3) Uiso 0.223(9) 1 d PDU B 2
F12 F 0.57955(10) 0.0424(2) 0.52907(8) 0.0667(8) Uani 1 1 d D B .
N1 N 0.69436(10) 0.4353(2) 0.33107(11) 0.0377(7) Uani 1 1 d . . .
N2 N 0.74931(9) 0.5563(3) 0.34821(11) 0.0346(7) Uani 1 1 d . . .
N3 N 0.62329(10) 0.5285(3) 0.26088(11) 0.0375(7) Uani 1 1 d . . .
N4 N 0.63826(10) 0.7022(3) 0.22893(11) 0.0384(7) Uani 1 1 d . . .
N5 N 0.63077(9) 0.5651(2) 0.36610(10) 0.0280(6) Uani 1 1 d . . .
N6 N 0.60879(9) 0.5578(2) 0.40375(10) 0.0297(6) Uani 1 1 d . . .
N7 N 0.60206(9) 0.4030(2) 0.48552(10) 0.0326(6) Uani 1 1 d . . .
N8 N 0.62621(9) 0.5120(2) 0.55297(10) 0.0335(6) Uani 1 1 d . . .
N9 N 0.52700(10) 0.5006(3) 0.42387(11) 0.0365(7) Uani 1 1 d . . .
N10 N 0.50533(10) 0.6604(3) 0.45953(11) 0.0393(7) Uani 1 1 d . . .
O1 O 0.63139(14) 0.2515(3) 0.27632(13) 0.0891(14) Uani 1 1 d . . .
H1Y H 0.6191 0.1612 0.2751 0.107 Uiso 1 1 d R . .
O2 O 0.53730(10) 0.2360(2) 0.40970(11) 0.0480(7) Uani 1 1 d D . .
H2Y H 0.5106(8) 0.250(4) 0.3962(16) 0.058 Uiso 1 1 d D . .
P1 P 0.76047(3) 0.03132(8) 0.31333(4) 0.0393(2) Uani 1 1 d D . .
P2 P 0.59308(3) 0.00359(8) 0.58676(3) 0.0377(2) Uani 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
C2 C1 N1 110.1(3) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 106.7(3) . . ?
C1 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
N1 C3 N2 110.9(3) . . ?
N1 C3 C9 121.9(3) . . ?
N2 C3 C9 126.8(3) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N3 108.7(4) . . ?
C6 C5 H5 125.6 . . ?
N3 C5 H5 125.6 . . ?
C5 C6 N4 106.8(3) . . ?
C5 C6 H6 126.6 . . ?
N4 C6 H6 126.6 . . ?
N3 C7 N4 111.3(3) . . ?
N3 C7 C9 122.4(3) . . ?
N4 C7 C9 126.1(3) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C3 110.9(3) . . ?
C7 C9 C10 109.0(3) . . ?
C3 C9 C10 107.7(2) . . ?
C7 C9 H9 109.7 . . ?
C3 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
N5 C10 C11 122.2(3) . . ?
N5 C10 C9 113.2(3) . . ?
C11 C10 C9 124.6(3) . . ?
C12 C11 C16 119.9(3) . . ?
C12 C11 C10 123.2(3) . . ?
C16 C11 C10 116.9(3) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C17 124.5(3) . . ?
C11 C16 C17 116.5(3) . . ?
N6 C17 C16 122.9(3) . . ?
N6 C17 C22 112.9(3) . . ?
C16 C17 C22 124.2(3) . . ?
C19 C18 N7 109.9(3) . . ?
C19 C18 H18 125.0 . . ?
N7 C18 H18 125.0 . . ?
C18 C19 N8 105.9(3) . . ?
C18 C19 H19 127.1 . . ?
N8 C19 H19 127.1 . . ?
N7 C20 N8 111.2(3) . . ?
N7 C20 C22 123.1(3) . . ?
N8 C20 C22 125.6(3) . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 109.4(3) . . ?
C23 C22 C17 109.5(3) . . ?
C20 C22 C17 108.4(3) . . ?
C23 C22 H22 109.9 . . ?
C20 C22 H22 109.9 . . ?
C17 C22 H22 109.9 . . ?
N9 C23 N10 111.1(3) . . ?
N9 C23 C22 123.1(3) . . ?
N10 C23 C22 125.8(3) . . ?
C25 C24 N9 109.7(4) . . ?
C25 C24 H25 125.2 . . ?
N9 C24 H25 125.2 . . ?
C24 C25 N10 106.6(3) . . ?
C24 C25 H24 126.7 . . ?
N10 C25 H24 126.7 . . ?
N10 C26 H26A 109.5 . . ?
N10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Co2 Cl1 Co1 82.88(3) . . ?
Co2 Cl2 Co1 83.56(4) . . ?
O1 Co1 N1 94.95(14) . . ?
O1 Co1 N3 97.55(13) . . ?
N1 Co1 N3 87.36(12) . . ?
O1 Co1 N5 177.61(16) . . ?
N1 Co1 N5 82.88(11) . . ?
N3 Co1 N5 83.37(11) . . ?
O1 Co1 Cl2 94.94(12) . . ?
N1 Co1 Cl2 169.89(8) . . ?
N3 Co1 Cl2 93.46(9) . . ?
N5 Co1 Cl2 87.21(8) . . ?
O1 Co1 Cl1 88.65(11) . . ?
N1 Co1 Cl1 92.01(9) . . ?
N3 Co1 Cl1 173.80(9) . . ?
N5 Co1 Cl1 90.43(7) . . ?
Cl2 Co1 Cl1 86.09(4) . . ?
O2 Co2 N7 99.88(11) . . ?
O2 Co2 N9 91.04(12) . . ?
N7 Co2 N9 85.88(11) . . ?
O2 Co2 N6 173.82(12) . . ?
N7 Co2 N6 83.05(11) . . ?
N9 Co2 N6 83.71(11) . . ?
O2 Co2 Cl2 89.45(8) . . ?
N7 Co2 Cl2 170.41(8) . . ?
N9 Co2 Cl2 96.23(9) . . ?
N6 Co2 Cl2 87.88(8) . . ?
O2 Co2 Cl1 95.03(9) . . ?
N7 Co2 Cl1 90.17(8) . . ?
N9 Co2 Cl1 173.25(9) . . ?
N6 Co2 Cl1 90.39(7) . . ?
Cl2 Co2 Cl1 86.78(4) . . ?
C3 N1 C1 105.2(3) . . ?
C3 N1 Co1 117.9(2) . . ?
C1 N1 Co1 135.7(3) . . ?
C3 N2 C2 107.0(3) . . ?
C3 N2 C4 127.4(3) . . ?
C2 N2 C4 125.5(3) . . ?
C7 N3 C5 106.2(3) . . ?
C7 N3 Co1 117.4(2) . . ?
C5 N3 Co1 136.2(3) . . ?
C7 N4 C6 106.9(3) . . ?
C7 N4 C8 127.2(3) . . ?
C6 N4 C8 125.8(3) . . ?
C10 N5 N6 121.0(3) . . ?
C10 N5 Co1 123.1(2) . . ?
N6 N5 Co1 115.88(19) . . ?
C17 N6 N5 120.4(3) . . ?
C17 N6 Co2 124.1(2) . . ?
N5 N6 Co2 115.54(19) . . ?
C20 N7 C18 106.2(3) . . ?
C20 N7 Co2 117.0(2) . . ?
C18 N7 Co2 136.1(2) . . ?
C20 N8 C19 106.7(3) . . ?
C20 N8 C21 127.9(3) . . ?
C19 N8 C21 125.4(3) . . ?
C23 N9 C24 105.9(3) . . ?
C23 N9 Co2 116.9(2) . . ?
C24 N9 Co2 137.2(3) . . ?
C23 N10 C25 106.8(3) . . ?
C23 N10 C26 127.1(3) . . ?
C25 N10 C26 126.1(3) . . ?
C27 O1 Co1 124.7(3) . . ?
C27 O1 H1Y 98.1 . . ?
Co1 O1 H1Y 137.3 . . ?
C28 O2 Co2 125.8(3) . . ?
C28 O2 H2Y 116(3) . . ?
Co2 O2 H2Y 112(3) . . ?
F1S P1 F3S 101.6(8) . . ?
F1S P1 F6 120.8(5) . . ?
F3S P1 F6 136.4(6) . . ?
F1S P1 F4 139.6(6) . . ?
F6 P1 F4 94.9(2) . . ?
F1S P1 F5 105.3(5) . . ?
F3S P1 F5 88.6(5) . . ?
F6 P1 F5 89.87(15) . . ?
F4 P1 F5 92.11(18) . . ?
F1S P1 F2 73.5(5) . . ?
F3S P1 F2 90.7(5) . . ?
F6 P1 F2 91.62(15) . . ?
F4 P1 F2 88.27(18) . . ?
F5 P1 F2 178.42(15) . . ?
F3S P1 F1 132.8(5) . . ?
F6 P1 F1 90.67(18) . . ?
F4 P1 F1 174.45(19) . . ?
F5 P1 F1 87.45(16) . . ?
F2 P1 F1 92.03(15) . . ?
F1S P1 F3 58.1(5) . . ?
F3S P1 F3 45.2(5) . . ?
F6 P1 F3 177.78(19) . . ?
F4 P1 F3 86.85(17) . . ?
F5 P1 F3 88.65(14) . . ?
F2 P1 F3 89.84(14) . . ?
F1 P1 F3 87.62(16) . . ?
F1S P1 F6S 91.5(7) . . ?
F3S P1 F6S 161.0(7) . . ?
F4 P1 F6S 120.9(5) . . ?
F5 P1 F6S 101.3(5) . . ?
F2 P1 F6S 79.8(5) . . ?
F1 P1 F6S 64.5(5) . . ?
F3 P1 F6S 149.6(6) . . ?
F1S P1 F4S 166.5(7) . . ?
F3S P1 F4S 85.6(8) . . ?
F6 P1 F4S 50.8(6) . . ?
F5 P1 F4S 86.2(6) . . ?
F2 P1 F4S 95.2(6) . . ?
F1 P1 F4S 140.9(6) . . ?
F3 P1 F4S 130.7(6) . . ?
F6S P1 F4S 79.1(8) . . ?
F8S P2 F11 150.8(6) . . ?
F8S P2 F9 89.8(5) . . ?
F11 P2 F9 92.6(3) . . ?
F8S P2 F10 118.5(5) . . ?
F11 P2 F10 90.7(3) . . ?
F9 P2 F10 87.4(2) . . ?
F8S P2 F7S 95.4(6) . . ?
F11 P2 F7S 56.2(5) . . ?
F9 P2 F7S 82.9(4) . . ?
F10 P2 F7S 144.7(5) . . ?
F11 P2 F8 174.2(3) . . ?
F9 P2 F8 93.2(3) . . ?
F10 P2 F8 89.8(3) . . ?
F7S P2 F8 124.5(5) . . ?
F8S P2 F12 93.5(5) . . ?
F11 P2 F12 83.9(2) . . ?
F9 P2 F12 176.5(2) . . ?
F10 P2 F12 92.11(18) . . ?
F7S P2 F12 95.5(4) . . ?
F8 P2 F12 90.3(3) . . ?
F8S P2 F7 58.1(5) . . ?
F11 P2 F7 92.8(3) . . ?
F9 P2 F7 92.91(18) . . ?
F10 P2 F7 176.5(3) . . ?
F8 P2 F7 86.8(3) . . ?
F12 P2 F7 87.78(16) . . ?
F8S P2 F10S 94.0(7) . . ?
F11 P2 F10S 114.5(6) . . ?
F9 P2 F10S 96.5(6) . . ?
F7S P2 F10S 170.6(7) . . ?
F8 P2 F10S 65.0(6) . . ?
F12 P2 F10S 84.6(6) . . ?
F7 P2 F10S 150.6(6) . . ?
F8S P2 F11S 177.9(6) . . ?
F9 P2 F11S 89.0(4) . . ?
F10 P2 F11S 59.7(4) . . ?
F7S P2 F11S 86.2(6) . . ?
F8 P2 F11S 149.3(5) . . ?
F12 P2 F11S 87.7(4) . . ?
F7 P2 F11S 123.8(5) . . ?
F10S P2 F11S 84.4(7) . . ?
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
C1 C2 1.332(6) . ?
C1 N1 1.377(5) . ?
C1 H1 0.9500 . ?
C2 N2 1.376(5) . ?
C2 H2 0.9500 . ?
C3 N1 1.331(4) . ?
C3 N2 1.341(5) . ?
C3 C9 1.497(5) . ?
C4 N2 1.458(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.368(6) . ?
C5 N3 1.383(5) . ?
C5 H5 0.9500 . ?
C6 N4 1.382(5) . ?
C6 H6 0.9500 . ?
C7 N3 1.332(5) . ?
C7 N4 1.348(4) . ?
C7 C9 1.494(5) . ?
C8 N4 1.464(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.537(4) . ?
C9 H9 1.0000 . ?
C10 N5 1.314(4) . ?
C10 C11 1.422(4) . ?
C11 C12 1.407(5) . ?
C11 C16 1.412(4) . ?
C12 C13 1.370(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.424(5) . ?
C17 N6 1.308(4) . ?
C17 C22 1.539(4) . ?
C18 C19 1.353(5) . ?
C18 N7 1.368(4) . ?
C18 H18 0.9500 . ?
C19 N8 1.396(4) . ?
C19 H19 0.9500 . ?
C20 N7 1.324(4) . ?
C20 N8 1.344(4) . ?
C20 C22 1.504(4) . ?
C21 N8 1.458(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.499(5) . ?
C22 H22 1.0000 . ?
C23 N9 1.328(5) . ?
C23 N10 1.345(4) . ?
C24 C25 1.347(6) . ?
C24 N9 1.374(5) . ?
C24 H25 0.9500 . ?
C25 N10 1.384(5) . ?
C25 H24 0.9500 . ?
C26 N10 1.467(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O1 1.422(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O2 1.391(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl1 Co2 2.4494(10) . ?
Cl1 Co1 2.4693(10) . ?
Cl2 Co2 2.4372(11) . ?
Cl2 Co1 2.4488(12) . ?
Co1 O1 2.069(3) . ?
Co1 N1 2.073(3) . ?
Co1 N3 2.077(3) . ?
Co1 N5 2.190(3) . ?
Co2 O2 2.098(3) . ?
Co2 N7 2.103(3) . ?
Co2 N9 2.107(3) . ?
Co2 N6 2.192(3) . ?
F1 P1 1.607(3) . ?
F1S P1 1.455(10) . ?
F2 P1 1.598(3) . ?
F3 P1 1.639(3) . ?
F3S P1 1.546(10) . ?
F4 P1 1.576(3) . ?
F4S P1 1.683(12) . ?
F5 P1 1.589(3) . ?
F6 P1 1.550(3) . ?
F6S P1 1.670(11) . ?
F7 P2 1.598(3) . ?
F7S P2 1.582(9) . ?
F8 P2 1.595(4) . ?
F8S P2 1.489(10) . ?
F9 P2 1.566(3) . ?
F10 P2 1.572(3) . ?
F10S P2 1.603(12) . ?
F11 P2 1.550(4) . ?
F11S P2 1.662(9) . ?
F12 P2 1.595(2) . ?
N5 N6 1.354(4) . ?
O1 H1Y 1.0800 . ?
O2 H2Y 0.88(2) . ?
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
N1 C1 C2 N2 1.3(4) . . . . ?
N3 C5 C6 N4 -0.6(4) . . . . ?
N3 C7 C9 C3 55.1(4) . . . . ?
N4 C7 C9 C3 -129.4(3) . . . . ?
N3 C7 C9 C10 -63.3(4) . . . . ?
N4 C7 C9 C10 112.2(4) . . . . ?
N1 C3 C9 C7 -51.2(4) . . . . ?
N2 C3 C9 C7 136.6(3) . . . . ?
N1 C3 C9 C10 68.1(4) . . . . ?
N2 C3 C9 C10 -104.2(4) . . . . ?
C7 C9 C10 N5 61.0(4) . . . . ?
C3 C9 C10 N5 -59.4(4) . . . . ?
C7 C9 C10 C11 -120.7(3) . . . . ?
C3 C9 C10 C11 118.9(3) . . . . ?
N5 C10 C11 C12 -177.5(3) . . . . ?
C9 C10 C11 C12 4.4(5) . . . . ?
N5 C10 C11 C16 3.2(5) . . . . ?
C9 C10 C11 C16 -174.9(3) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C11 0.4(5) . . . . ?
C14 C15 C16 C17 -179.0(4) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
C10 C11 C16 C15 179.0(3) . . . . ?
C12 C11 C16 C17 179.2(3) . . . . ?
C10 C11 C16 C17 -1.5(5) . . . . ?
C15 C16 C17 N6 178.2(3) . . . . ?
C11 C16 C17 N6 -1.3(5) . . . . ?
C15 C16 C17 C22 -2.4(5) . . . . ?
C11 C16 C17 C22 178.1(3) . . . . ?
N7 C18 C19 N8 0.5(4) . . . . ?
N7 C20 C22 C23 52.1(4) . . . . ?
N8 C20 C22 C23 -131.0(3) . . . . ?
N7 C20 C22 C17 -67.2(4) . . . . ?
N8 C20 C22 C17 109.7(4) . . . . ?
N6 C17 C22 C23 -60.8(4) . . . . ?
C16 C17 C22 C23 119.7(3) . . . . ?
N6 C17 C22 C20 58.4(4) . . . . ?
C16 C17 C22 C20 -121.0(3) . . . . ?
C20 C22 C23 N9 -54.7(4) . . . . ?
C17 C22 C23 N9 63.9(4) . . . . ?
C20 C22 C23 N10 126.1(3) . . . . ?
C17 C22 C23 N10 -115.3(3) . . . . ?
N9 C24 C25 N10 -0.3(4) . . . . ?
Co2 Cl2 Co1 O1 121.69(11) . . . . ?
Co2 Cl2 Co1 N1 -46.1(5) . . . . ?
Co2 Cl2 Co1 N3 -140.41(9) . . . . ?
Co2 Cl2 Co1 N5 -57.23(7) . . . . ?
Co2 Cl2 Co1 Cl1 33.39(3) . . . . ?
Co2 Cl1 Co1 O1 -128.30(13) . . . . ?
Co2 Cl1 Co1 N1 136.80(8) . . . . ?
Co2 Cl1 Co1 N5 53.91(8) . . . . ?
Co2 Cl1 Co1 Cl2 -33.26(3) . . . . ?
Co1 Cl2 Co2 O2 -128.74(9) . . . . ?
Co1 Cl2 Co2 N9 140.27(9) . . . . ?
Co1 Cl2 Co2 N6 56.84(8) . . . . ?
Co1 Cl2 Co2 Cl1 -33.67(3) . . . . ?
Co1 Cl1 Co2 O2 122.57(8) . . . . ?
Co1 Cl1 Co2 N7 -137.49(8) . . . . ?
Co1 Cl1 Co2 N6 -54.44(8) . . . . ?
Co1 Cl1 Co2 Cl2 33.41(3) . . . . ?
N2 C3 N1 C1 -1.1(4) . . . . ?
C9 C3 N1 C1 -174.5(3) . . . . ?
N2 C3 N1 Co1 167.9(2) . . . . ?
C9 C3 N1 Co1 -5.5(4) . . . . ?
C2 C1 N1 C3 -0.2(4) . . . . ?
C2 C1 N1 Co1 -166.2(3) . . . . ?
O1 Co1 N1 C3 141.5(3) . . . . ?
N3 Co1 N1 C3 44.2(3) . . . . ?
N5 Co1 N1 C3 -39.5(2) . . . . ?
Cl2 Co1 N1 C3 -50.7(6) . . . . ?
Cl1 Co1 N1 C3 -129.6(2) . . . . ?
O1 Co1 N1 C1 -53.7(4) . . . . ?
N3 Co1 N1 C1 -151.1(4) . . . . ?
N5 Co1 N1 C1 125.3(4) . . . . ?
Cl2 Co1 N1 C1 114.1(5) . . . . ?
Cl1 Co1 N1 C1 35.1(4) . . . . ?
N1 C3 N2 C2 1.9(4) . . . . ?
C9 C3 N2 C2 174.9(3) . . . . ?
N1 C3 N2 C4 179.8(3) . . . . ?
C9 C3 N2 C4 -7.2(5) . . . . ?
C1 C2 N2 C3 -1.9(4) . . . . ?
C1 C2 N2 C4 -179.9(3) . . . . ?
N4 C7 N3 C5 -0.3(4) . . . . ?
C9 C7 N3 C5 175.8(3) . . . . ?
N4 C7 N3 Co1 -176.9(2) . . . . ?
C9 C7 N3 Co1 -0.8(4) . . . . ?
C6 C5 N3 C7 0.5(4) . . . . ?
C6 C5 N3 Co1 176.1(3) . . . . ?
O1 Co1 N3 C7 -135.6(3) . . . . ?
N1 Co1 N3 C7 -40.9(3) . . . . ?
N5 Co1 N3 C7 42.2(3) . . . . ?
Cl2 Co1 N3 C7 129.0(2) . . . . ?
O1 Co1 N3 C5 49.2(4) . . . . ?
N1 Co1 N3 C5 143.9(4) . . . . ?
N5 Co1 N3 C5 -133.0(4) . . . . ?
Cl2 Co1 N3 C5 -46.2(4) . . . . ?
N3 C7 N4 C6 0.0(4) . . . . ?
C9 C7 N4 C6 -175.9(3) . . . . ?
N3 C7 N4 C8 -177.0(3) . . . . ?
C9 C7 N4 C8 7.1(6) . . . . ?
C5 C6 N4 C7 0.4(4) . . . . ?
C5 C6 N4 C8 177.4(4) . . . . ?
C11 C10 N5 N6 -2.0(5) . . . . ?
C9 C10 N5 N6 176.3(3) . . . . ?
C11 C10 N5 Co1 179.7(2) . . . . ?
C9 C10 N5 Co1 -2.0(4) . . . . ?
N1 Co1 N5 C10 45.5(3) . . . . ?
N3 Co1 N5 C10 -42.7(3) . . . . ?
Cl2 Co1 N5 C10 -136.5(3) . . . . ?
Cl1 Co1 N5 C10 137.4(3) . . . . ?
N1 Co1 N5 N6 -132.9(2) . . . . ?
N3 Co1 N5 N6 138.9(2) . . . . ?
Cl2 Co1 N5 N6 45.1(2) . . . . ?
Cl1 Co1 N5 N6 -40.9(2) . . . . ?
C16 C17 N6 N5 2.7(5) . . . . ?
C22 C17 N6 N5 -176.8(3) . . . . ?
C16 C17 N6 Co2 -178.3(2) . . . . ?
C22 C17 N6 Co2 2.2(4) . . . . ?
C10 N5 N6 C17 -1.0(5) . . . . ?
Co1 N5 N6 C17 177.5(2) . . . . ?
C10 N5 N6 Co2 179.9(2) . . . . ?
Co1 N5 N6 Co2 -1.7(3) . . . . ?
N7 Co2 N6 C17 -45.0(3) . . . . ?
N9 Co2 N6 C17 41.6(3) . . . . ?
Cl2 Co2 N6 C17 138.1(3) . . . . ?
Cl1 Co2 N6 C17 -135.2(3) . . . . ?
N7 Co2 N6 N5 134.0(2) . . . . ?
N9 Co2 N6 N5 -139.4(2) . . . . ?
Cl2 Co2 N6 N5 -42.8(2) . . . . ?
Cl1 Co2 N6 N5 43.9(2) . . . . ?
N8 C20 N7 C18 -0.1(4) . . . . ?
C22 C20 N7 C18 177.2(3) . . . . ?
N8 C20 N7 Co2 -171.9(2) . . . . ?
C22 C20 N7 Co2 5.4(4) . . . . ?
C19 C18 N7 C20 -0.2(4) . . . . ?
C19 C18 N7 Co2 169.2(3) . . . . ?
O2 Co2 N7 C20 -135.9(2) . . . . ?
N9 Co2 N7 C20 -45.6(3) . . . . ?
N6 Co2 N7 C20 38.6(2) . . . . ?
Cl1 Co2 N7 C20 129.0(2) . . . . ?
O2 Co2 N7 C18 55.5(3) . . . . ?
N9 Co2 N7 C18 145.9(3) . . . . ?
N6 Co2 N7 C18 -130.0(3) . . . . ?
Cl1 Co2 N7 C18 -39.6(3) . . . . ?
N7 C20 N8 C19 0.4(4) . . . . ?
C22 C20 N8 C19 -176.8(3) . . . . ?
N7 C20 N8 C21 -179.3(3) . . . . ?
C22 C20 N8 C21 3.4(5) . . . . ?
C18 C19 N8 C20 -0.5(4) . . . . ?
C18 C19 N8 C21 179.2(3) . . . . ?
N10 C23 N9 C24 -0.7(4) . . . . ?
C22 C23 N9 C24 -180.0(3) . . . . ?
N10 C23 N9 Co2 178.2(2) . . . . ?
C22 C23 N9 Co2 -1.1(4) . . . . ?
C25 C24 N9 C23 0.6(4) . . . . ?
C25 C24 N9 Co2 -177.9(3) . . . . ?
O2 Co2 N9 C23 143.2(2) . . . . ?
N7 Co2 N9 C23 43.4(2) . . . . ?
N6 Co2 N9 C23 -40.0(2) . . . . ?
Cl2 Co2 N9 C23 -127.2(2) . . . . ?
O2 Co2 N9 C24 -38.4(3) . . . . ?
N7 Co2 N9 C24 -138.2(3) . . . . ?
N6 Co2 N9 C24 138.3(3) . . . . ?
Cl2 Co2 N9 C24 51.2(3) . . . . ?
N9 C23 N10 C25 0.5(4) . . . . ?
C22 C23 N10 C25 179.8(3) . . . . ?
N9 C23 N10 C26 -178.8(3) . . . . ?
C22 C23 N10 C26 0.4(5) . . . . ?
C24 C25 N10 C23 -0.1(4) . . . . ?
C24 C25 N10 C26 179.2(3) . . . . ?
N1 Co1 O1 C27 -48.6(4) . . . . ?
N3 Co1 O1 C27 39.3(4) . . . . ?
Cl2 Co1 O1 C27 133.5(4) . . . . ?
Cl1 Co1 O1 C27 -140.5(4) . . . . ?
N7 Co2 O2 C28 -86.1(4) . . . . ?
N9 Co2 O2 C28 -172.1(4) . . . . ?
Cl2 Co2 O2 C28 91.7(4) . . . . ?
Cl1 Co2 O2 C28 5.0(4) . . . . ?
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
1 0.250 0.918 0.000 233.5 72.8
2 0.750 0.418 0.000 233.5 72.8
3 0.500 0.936 0.250 370.9 97.2
4 1.000 0.436 0.250 370.9 97.2
5 0.250 -0.010 0.500 233.5 73.0
6 0.750 0.472 0.500 233.5 73.0
7 0.500 0.064 0.750 371.0 95.1
8 1.000 0.564 0.750 371.0 95.1
