#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:25:06 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060150.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_7060150
loop_
_publ_author_name
'Aldoshin, Sergey'
'Ivakhnenko, Eugeny'
'Shilov, Gennadii'
'Tkachev, Valerii'
'Utenyshev, Andrei'
'Palii, Andreii'
'Dorovatovskii, Pavel'
'Kovalenko, Anastasiia'
'Morgunov, Roman'
'Metelitsa, Anatoly'
'Minkin, Vladimir'
_publ_section_title
;
 Synthesis, crystal molecular structure, and magnetic characteristics of
 coordination polymers formed by Co(ii) diketonates with pentaheterocyclic
 triphenodioxazines
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              304
_journal_page_last               313
_journal_paper_doi               10.1039/D0NJ05279E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C36 H27 Cl Co F12 N2 O6'
_chemical_formula_weight         905.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.97(3)
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                104.55(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5113(19)
_cell_length_b                   13.682(3)
_cell_length_c                   14.743(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     1835.9(7)
_computing_cell_refinement       'bruker XSCANS'
_computing_data_collection       'bruker XSCANS'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_structure_solution    'BRUKER SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78790
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30614
_diffrn_reflns_theta_full        30.78
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0112(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8321
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+0.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                6465
_reflns_number_total             8321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj05279e5.cif
_cod_data_source_block           uk805
_cod_depositor_comments
'Adding full bibliography for 7060147--7060150.cif.'
_cod_original_cell_volume        1836.0(6)
_cod_database_code               7060150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.02272(11) Uani 1 2 d S . .
Co2 Co 1.0000 0.5000 0.0000 0.02861(12) Uani 1 2 d S . .
Cl1 Cl 1.16648(6) 0.92746(4) 0.00760(4) 0.03471(15) Uani 1 1 d . . .
F1 F 0.02110(15) 0.34194(12) 0.52528(10) 0.0403(3) Uani 1 1 d . . .
F2 F -0.08028(15) 0.40950(14) 0.42000(12) 0.0490(4) Uani 1 1 d . . .
F3 F 0.00861(19) 0.28262(14) 0.38538(13) 0.0603(5) Uani 1 1 d . . .
F4 F 0.4306(3) 0.7020(3) 0.2760(2) 0.0381(7) Uani 0.65 1 d PD A 1
F5 F 0.3241(5) 0.7659(3) 0.3770(3) 0.0528(10) Uani 0.65 1 d PD A 1
F6 F 0.1982(3) 0.6663(4) 0.2603(3) 0.0560(10) Uani 0.65 1 d PD A 1
F4' F 0.4082(9) 0.7017(10) 0.2616(6) 0.107(3) Uani 0.35 1 d PD A 2
F5' F 0.3442(14) 0.7653(6) 0.3827(7) 0.107(3) Uani 0.35 1 d PD A 2
F6' F 0.1821(6) 0.6736(10) 0.2789(7) 0.107(3) Uani 0.35 1 d PD A 2
F7 F 1.47750(15) 0.65722(12) -0.03643(10) 0.0388(3) Uani 1 1 d . . .
F8 F 1.44945(19) 0.74671(12) 0.08287(12) 0.0519(4) Uani 1 1 d . . .
F9 F 1.57563(17) 0.63661(15) 0.09476(13) 0.0587(5) Uani 1 1 d . . .
F10 F 1.3473(2) 0.33901(16) 0.21076(17) 0.0698(8) Uani 0.85 1 d PD B 1
F11 F 1.2051(3) 0.24419(14) 0.10019(13) 0.0599(6) Uani 0.85 1 d PD B 1
F12 F 1.1158(3) 0.2952(2) 0.21639(18) 0.0707(7) Uani 0.85 1 d PD B 1
F10' F 1.3405(9) 0.2951(10) 0.1537(9) 0.088(3) Uani 0.15 1 d PD B 2
F11' F 1.1087(10) 0.2384(6) 0.1411(9) 0.088(3) Uani 0.15 1 d PD B 2
F12' F 1.2208(16) 0.3475(9) 0.2530(3) 0.088(3) Uani 0.15 1 d PD B 2
O1 O 0.68169(16) 0.29309(10) 0.24629(10) 0.0240(3) Uani 1 1 d . . .
O2 O 0.80552(17) 0.70580(11) 0.25921(10) 0.0274(3) Uani 1 1 d . . .
O3 O 0.28509(16) 0.41765(11) 0.47711(10) 0.0254(3) Uani 1 1 d . . .
O4 O 0.44169(16) 0.59447(11) 0.41304(10) 0.0253(3) Uani 1 1 d . . .
O5 O 1.20380(16) 0.59351(11) 0.02184(10) 0.0257(3) Uani 1 1 d . . .
O6 O 1.06874(16) 0.40972(11) 0.08640(10) 0.0268(3) Uani 1 1 d . . .
N1 N 0.57192(19) 0.40757(13) 0.37835(12) 0.0226(3) Uani 1 1 d . . .
N2 N 0.91965(18) 0.59232(13) 0.12602(11) 0.0225(3) Uani 1 1 d . . .
C1 C 0.7134(2) 0.39550(15) 0.24987(14) 0.0223(4) Uani 1 1 d . . .
C2 C 0.6553(2) 0.45209(15) 0.31865(14) 0.0224(4) Uani 1 1 d . . .
C3 C 0.6945(2) 0.55954(15) 0.31740(14) 0.0241(4) Uani 1 1 d . . .
H3 H 0.6608 0.6011 0.3607 0.029 Uiso 1 1 calc R . .
C4 C 0.7788(2) 0.60334(15) 0.25559(14) 0.0229(4) Uani 1 1 d . . .
C5 C 0.8379(2) 0.54739(15) 0.18678(14) 0.0220(4) Uani 1 1 d . . .
C6 C 0.8013(2) 0.43997(15) 0.18900(14) 0.0230(4) Uani 1 1 d . . .
H6 H 0.8386 0.3988 0.1474 0.028 Uiso 1 1 calc R . .
C7 C 0.5850(2) 0.24399(15) 0.30207(14) 0.0228(4) Uani 1 1 d . . .
C8 C 0.5333(2) 0.30101(15) 0.36855(14) 0.0230(4) Uani 1 1 d . . .
C9 C 0.4324(2) 0.24890(16) 0.42265(14) 0.0252(4) Uani 1 1 d . . .
H9 H 0.3972 0.2864 0.4685 0.030 Uiso 1 1 calc R . .
C10 C 0.3833(2) 0.14410(16) 0.41037(14) 0.0254(4) Uani 1 1 d . . .
C11 C 0.4393(2) 0.09097(16) 0.34282(15) 0.0276(4) Uani 1 1 d . . .
H11 H 0.4056 0.0189 0.3343 0.033 Uiso 1 1 calc R . .
C12 C 0.5408(2) 0.13758(16) 0.28784(14) 0.0251(4) Uani 1 1 d . . .
C13 C 0.8895(2) 0.75380(16) 0.19751(14) 0.0241(4) Uani 1 1 d . . .
C14 C 0.9474(2) 0.69916(15) 0.13296(14) 0.0232(4) Uani 1 1 d . . .
C15 C 1.0359(2) 0.75517(16) 0.07464(14) 0.0248(4) Uani 1 1 d . . .
H15 H 1.0795 0.7216 0.0305 0.030 Uiso 1 1 calc R . .
C16 C 1.0593(2) 0.85965(16) 0.08183(14) 0.0259(4) Uani 1 1 d . . .
C17 C 0.9993(2) 0.91278(16) 0.14555(15) 0.0285(4) Uani 1 1 d . . .
H17 H 1.0169 0.9846 0.1489 0.034 Uiso 1 1 calc R . .
C18 C 0.9133(3) 0.85814(17) 0.20403(15) 0.0293(5) Uani 1 1 d . . .
H18 H 0.8708 0.8922 0.2484 0.035 Uiso 1 1 calc R . .
C19 C 0.2625(2) 0.08704(17) 0.46273(16) 0.0299(5) Uani 1 1 d . . .
C20 C 0.2382(3) 0.15498(19) 0.54456(17) 0.0362(5) Uani 1 1 d . . .
H20A H 0.3278 0.1763 0.5882 0.054 Uiso 1 1 calc R . .
H20B H 0.1578 0.1171 0.5749 0.054 Uiso 1 1 calc R . .
H20C H 0.2133 0.2151 0.5231 0.054 Uiso 1 1 calc R . .
C21 C 0.1227(3) 0.0537(3) 0.3950(2) 0.0587(9) Uani 1 1 d . . .
H21A H 0.1380 0.0101 0.3426 0.088 Uiso 1 1 calc R . .
H21B H 0.0979 0.1138 0.3734 0.088 Uiso 1 1 calc R . .
H21C H 0.0424 0.0160 0.4255 0.088 Uiso 1 1 calc R . .
C22 C 0.3013(4) -0.0044(2) 0.4998(2) 0.0587(9) Uani 1 1 d . . .
H22A H 0.3177 -0.0497 0.4490 0.088 Uiso 1 1 calc R . .
H22B H 0.2208 -0.0411 0.5307 0.088 Uiso 1 1 calc R . .
H22C H 0.3906 0.0186 0.5436 0.088 Uiso 1 1 calc R . .
C23 C 0.5956(2) 0.07640(16) 0.21310(15) 0.0285(4) Uani 1 1 d . . .
C24 C 0.5467(3) 0.10547(19) 0.11853(15) 0.0341(5) Uani 1 1 d . . .
H24A H 0.4398 0.0916 0.1093 0.051 Uiso 1 1 calc R . .
H24B H 0.5788 0.0653 0.0703 0.051 Uiso 1 1 calc R . .
H24C H 0.5904 0.1780 0.1160 0.051 Uiso 1 1 calc R . .
C25 C 0.7625(3) 0.09658(17) 0.23032(16) 0.0317(5) Uani 1 1 d . . .
H25A H 0.7904 0.0772 0.2906 0.048 Uiso 1 1 calc R . .
H25B H 0.8080 0.1690 0.2287 0.048 Uiso 1 1 calc R . .
H25C H 0.7959 0.0564 0.1827 0.048 Uiso 1 1 calc R . .
C26 C 0.5296(3) -0.03821(17) 0.21183(19) 0.0410(6) Uani 1 1 d . . .
H26A H 0.4226 -0.0535 0.2007 0.061 Uiso 1 1 calc R . .
H26B H 0.5585 -0.0594 0.2711 0.061 Uiso 1 1 calc R . .
H26C H 0.5654 -0.0750 0.1629 0.061 Uiso 1 1 calc R . .
C27 C 0.1805(2) 0.44066(17) 0.43409(15) 0.0284(4) Uani 1 1 d . . .
C28 C 0.1847(3) 0.52131(19) 0.38189(17) 0.0351(5) Uani 1 1 d . . .
H28 H 0.0969 0.5279 0.3495 0.042 Uiso 1 1 calc R . .
C29 C 0.3165(3) 0.59231(17) 0.37676(15) 0.0290(4) Uani 1 1 d . A .
C30 C 0.0300(3) 0.3683(2) 0.44081(17) 0.0349(5) Uani 1 1 d . . .
C31 C 0.3142(2) 0.68205(16) 0.32255(14) 0.0373(5) Uani 1 1 d D . .
C32 C 1.3156(2) 0.57418(16) 0.06066(14) 0.0263(4) Uani 1 1 d . . .
C33 C 1.3239(2) 0.49084(18) 0.10684(16) 0.0312(5) Uani 1 1 d . . .
H33 H 1.4166 0.4859 0.1334 0.037 Uiso 1 1 calc R . .
C34 C 1.1989(2) 0.41451(16) 0.11491(14) 0.0266(4) Uani 1 1 d . B .
C35 C 1.4571(3) 0.65454(18) 0.05168(16) 0.0329(5) Uani 1 1 d . . .
C36 C 1.2175(2) 0.32274(16) 0.16280(14) 0.0338(5) 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 0.0046 0.0021 '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 0.0084 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0220 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1733 0.1961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3463 1.1643 '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
O4 Co1 O4 180.00(6) . 2_666 ?
O4 Co1 O3 86.48(6) . . ?
O4 Co1 O3 93.52(6) 2_666 . ?
O4 Co1 O3 93.52(7) . 2_666 ?
O4 Co1 O3 86.48(6) 2_666 2_666 ?
O3 Co1 O3 180.000(1) . 2_666 ?
O4 Co1 N1 89.24(6) . 2_666 ?
O4 Co1 N1 90.76(6) 2_666 2_666 ?
O3 Co1 N1 85.61(7) . 2_666 ?
O3 Co1 N1 94.39(7) 2_666 2_666 ?
O4 Co1 N1 90.76(6) . . ?
O4 Co1 N1 89.24(6) 2_666 . ?
O3 Co1 N1 94.39(7) . . ?
O3 Co1 N1 85.61(7) 2_666 . ?
N1 Co1 N1 180.00(6) 2_666 . ?
O5 Co2 O5 180.00(8) 2_765 . ?
O5 Co2 O6 88.30(7) 2_765 2_765 ?
O5 Co2 O6 91.70(7) . 2_765 ?
O5 Co2 O6 91.70(7) 2_765 . ?
O5 Co2 O6 88.30(7) . . ?
O6 Co2 O6 180.00(6) 2_765 . ?
O5 Co2 N2 92.37(6) 2_765 2_765 ?
O5 Co2 N2 87.63(6) . 2_765 ?
O6 Co2 N2 91.18(6) 2_765 2_765 ?
O6 Co2 N2 88.82(6) . 2_765 ?
O5 Co2 N2 87.63(6) 2_765 . ?
O5 Co2 N2 92.37(6) . . ?
O6 Co2 N2 88.82(6) 2_765 . ?
O6 Co2 N2 91.18(6) . . ?
N2 Co2 N2 180.0 2_765 . ?
C1 O1 C7 119.42(16) . . ?
C4 O2 C13 118.20(16) . . ?
C27 O3 Co1 127.57(14) . . ?
C29 O4 Co1 128.19(15) . . ?
C32 O5 Co2 126.27(14) . . ?
C34 O6 Co2 126.17(14) . . ?
C2 N1 C8 116.48(17) . . ?
C2 N1 Co1 122.75(13) . . ?
C8 N1 Co1 120.70(13) . . ?
C5 N2 C14 115.48(17) . . ?
C5 N2 Co2 123.91(13) . . ?
C14 N2 Co2 120.35(13) . . ?
O1 C1 C6 117.29(18) . . ?
O1 C1 C2 118.96(17) . . ?
C6 C1 C2 123.74(19) . . ?
N1 C2 C3 122.06(18) . . ?
N1 C2 C1 122.88(18) . . ?
C3 C2 C1 115.06(18) . . ?
C4 C3 C2 121.12(19) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 O2 115.92(18) . . ?
C3 C4 C5 124.20(19) . . ?
O2 C4 C5 119.87(18) . . ?
N2 C5 C6 122.14(18) . . ?
N2 C5 C4 123.03(18) . . ?
C6 C5 C4 114.82(18) . . ?
C1 C6 C5 121.01(19) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 C12 117.46(17) . . ?
O1 C7 C8 119.74(18) . . ?
C12 C7 C8 122.78(18) . . ?
N1 C8 C7 122.10(18) . . ?
N1 C8 C9 119.41(18) . . ?
C7 C8 C9 118.36(19) . . ?
C10 C9 C8 121.18(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 117.93(19) . . ?
C9 C10 C19 121.56(19) . . ?
C11 C10 C19 120.33(19) . . ?
C12 C11 C10 123.9(2) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C7 115.85(19) . . ?
C11 C12 C23 121.97(19) . . ?
C7 C12 C23 122.12(18) . . ?
O2 C13 C18 115.91(18) . . ?
O2 C13 C14 121.18(18) . . ?
C18 C13 C14 122.90(19) . . ?
C13 C14 C15 117.10(19) . . ?
C13 C14 N2 122.20(18) . . ?
C15 C14 N2 120.70(18) . . ?
C16 C15 C14 119.51(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.73(19) . . ?
C15 C16 Cl1 118.83(16) . . ?
C17 C16 Cl1 118.44(17) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C13 C18 C17 119.7(2) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C22 C19 C21 110.8(3) . . ?
C22 C19 C20 107.3(2) . . ?
C21 C19 C20 109.4(2) . . ?
C22 C19 C10 111.11(19) . . ?
C21 C19 C10 106.67(19) . . ?
C20 C19 C10 111.66(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 107.6(2) . . ?
C25 C23 C12 110.29(18) . . ?
C26 C23 C12 111.48(18) . . ?
C25 C23 C24 111.24(18) . . ?
C26 C23 C24 107.2(2) . . ?
C12 C23 C24 108.94(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 128.2(2) . . ?
O3 C27 C30 113.9(2) . . ?
C28 C27 C30 117.9(2) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O4 C29 C28 128.3(2) . . ?
O4 C29 C31 113.03(19) . . ?
C28 C29 C31 118.6(2) . . ?
F3 C30 F1 106.5(2) . . ?
F3 C30 F2 108.4(2) . . ?
F1 C30 F2 107.2(2) . . ?
F3 C30 C27 110.8(2) . . ?
F1 C30 C27 111.02(19) . . ?
F2 C30 C27 112.6(2) . . ?
F5 C31 F6 108.8(2) . . ?
F5 C31 F4' 109.5(7) . . ?
F6 C31 F4' 93.5(6) . . ?
F5 C31 F6' 97.4(7) . . ?
F6 C31 F6' 15.0(7) . . ?
F4' C31 F6' 107.0(3) . . ?
F5 C31 F5' 8.8(7) . . ?
F6 C31 F5' 117.5(8) . . ?
F4' C31 F5' 106.3(3) . . ?
F6' C31 F5' 106.2(3) . . ?
F5 C31 F4 106.1(2) . . ?
F6 C31 F4 105.7(2) . . ?
F4' C31 F4 12.2(6) . . ?
F6' C31 F4 119.2(6) . . ?
F5' C31 F4 101.2(7) . . ?
F5 C31 C29 111.7(3) . . ?
F6 C31 C29 114.2(3) . . ?
F4' C31 C29 117.6(6) . . ?
F6' C31 C29 111.7(6) . . ?
F5' C31 C29 107.5(6) . . ?
F4 C31 C29 109.9(2) . . ?
O5 C32 C33 128.2(2) . . ?
O5 C32 C35 112.64(19) . . ?
C33 C32 C35 119.1(2) . . ?
C32 C33 C34 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
O6 C34 C33 128.0(2) . . ?
O6 C34 C36 113.68(18) . . ?
C33 C34 C36 118.32(19) . . ?
F8 C35 F9 108.8(2) . . ?
F8 C35 F7 106.5(2) . . ?
F9 C35 F7 106.9(2) . . ?
F8 C35 C32 111.01(19) . . ?
F9 C35 C32 113.23(19) . . ?
F7 C35 C32 110.11(19) . . ?
F12 C36 F10 109.2(2) . . ?
F12 C36 F11 107.3(2) . . ?
F10 C36 F11 106.41(19) . . ?
F12 C36 F10' 131.5(5) . . ?
F10 C36 F10' 43.3(6) . . ?
F11 C36 F10' 64.6(6) . . ?
F12 C36 F11' 58.1(6) . . ?
F10 C36 F11' 131.3(5) . . ?
F11 C36 F11' 50.5(6) . . ?
F10' C36 F11' 106.1(3) . . ?
F12 C36 F12' 50.3(6) . . ?
F10 C36 F12' 65.3(6) . . ?
F11 C36 F12' 142.3(5) . . ?
F10' C36 F12' 105.3(3) . . ?
F11' C36 F12' 105.4(3) . . ?
F12 C36 C34 111.43(18) . . ?
F10 C36 C34 112.83(18) . . ?
F11 C36 C34 109.42(18) . . ?
F10' C36 C34 116.3(5) . . ?
F11' C36 C34 115.4(5) . . ?
F12' C36 C34 107.4(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
Co1 O4 2.0325(16) . ?
Co1 O4 2.0325(16) 2_666 ?
Co1 O3 2.0505(16) . ?
Co1 O3 2.0505(16) 2_666 ?
Co1 N1 2.3590(18) 2_666 ?
Co1 N1 2.3590(18) . ?
Co2 O5 2.0147(16) 2_765 ?
Co2 O5 2.0147(16) . ?
Co2 O6 2.0229(16) 2_765 ?
Co2 O6 2.0229(16) . ?
Co2 N2 2.4467(18) 2_765 ?
Co2 N2 2.4467(18) . ?
Cl1 C16 1.737(2) . ?
F1 C30 1.331(3) . ?
F2 C30 1.333(3) . ?
F3 C30 1.328(3) . ?
F4 C31 1.342(2) . ?
F5 C31 1.319(2) . ?
F6 C31 1.324(2) . ?
F4' C31 1.326(3) . ?
F5' C31 1.334(3) . ?
F6' C31 1.328(3) . ?
F7 C35 1.334(3) . ?
F8 C35 1.326(3) . ?
F9 C35 1.327(3) . ?
F10 C36 1.318(2) . ?
F11 C36 1.328(2) . ?
F12 C36 1.311(2) . ?
F10' C36 1.332(3) . ?
F11' C36 1.332(3) . ?
F12' C36 1.340(3) . ?
O1 C1 1.352(2) . ?
O1 C7 1.380(2) . ?
O2 C4 1.356(2) . ?
O2 C13 1.370(2) . ?
O3 C27 1.249(3) . ?
O4 C29 1.249(3) . ?
O5 C32 1.256(3) . ?
O6 C34 1.252(3) . ?
N1 C2 1.327(3) . ?
N1 C8 1.402(3) . ?
N2 C5 1.332(3) . ?
N2 C14 1.411(3) . ?
C1 C6 1.363(3) . ?
C1 C2 1.457(3) . ?
C2 C3 1.425(3) . ?
C3 C4 1.352(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.458(3) . ?
C5 C6 1.427(3) . ?
C6 H6 0.9500 . ?
C7 C12 1.401(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(3) . ?
C10 C19 1.534(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C23 1.536(3) . ?
C13 C18 1.381(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.521(4) . ?
C19 C21 1.527(4) . ?
C19 C20 1.530(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.533(3) . ?
C23 C26 1.533(3) . ?
C23 C24 1.543(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.394(3) . ?
C27 C30 1.540(3) . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.526(3) . ?
C32 C33 1.393(3) . ?
C32 C35 1.535(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C36 1.532(3) . ?
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
O4 Co1 O3 C27 -7.55(17) . . . . ?
O4 Co1 O3 C27 172.45(17) 2_666 . . . ?
O3 Co1 O3 C27 29(49) 2_666 . . . ?
N1 Co1 O3 C27 81.96(18) 2_666 . . . ?
N1 Co1 O3 C27 -98.04(18) . . . . ?
O4 Co1 O4 C29 67(100) 2_666 . . . ?
O3 Co1 O4 C29 5.65(18) . . . . ?
O3 Co1 O4 C29 -174.35(18) 2_666 . . . ?
N1 Co1 O4 C29 -80.00(18) 2_666 . . . ?
N1 Co1 O4 C29 100.00(18) . . . . ?
O5 Co2 O5 C32 63(100) 2_765 . . . ?
O6 Co2 O5 C32 -167.89(17) 2_765 . . . ?
O6 Co2 O5 C32 12.11(17) . . . . ?
N2 Co2 O5 C32 -76.78(17) 2_765 . . . ?
N2 Co2 O5 C32 103.22(17) . . . . ?
O5 Co2 O6 C34 166.50(17) 2_765 . . . ?
O5 Co2 O6 C34 -13.50(17) . . . . ?
O6 Co2 O6 C34 81(100) 2_765 . . . ?
N2 Co2 O6 C34 74.16(17) 2_765 . . . ?
N2 Co2 O6 C34 -105.84(17) . . . . ?
O4 Co1 N1 C2 47.20(16) . . . . ?
O4 Co1 N1 C2 -132.80(16) 2_666 . . . ?
O3 Co1 N1 C2 133.73(16) . . . . ?
O3 Co1 N1 C2 -46.27(16) 2_666 . . . ?
N1 Co1 N1 C2 -155(100) 2_666 . . . ?
O4 Co1 N1 C8 -135.90(15) . . . . ?
O4 Co1 N1 C8 44.10(15) 2_666 . . . ?
O3 Co1 N1 C8 -49.38(15) . . . . ?
O3 Co1 N1 C8 130.62(15) 2_666 . . . ?
N1 Co1 N1 C8 21(100) 2_666 . . . ?
O5 Co2 N2 C5 43.29(16) 2_765 . . . ?
O5 Co2 N2 C5 -136.71(16) . . . . ?
O6 Co2 N2 C5 131.64(16) 2_765 . . . ?
O6 Co2 N2 C5 -48.36(16) . . . . ?
N2 Co2 N2 C5 -59(100) 2_765 . . . ?
O5 Co2 N2 C14 -130.69(15) 2_765 . . . ?
O5 Co2 N2 C14 49.31(15) . . . . ?
O6 Co2 N2 C14 -42.35(15) 2_765 . . . ?
O6 Co2 N2 C14 137.65(15) . . . . ?
N2 Co2 N2 C14 127(100) 2_765 . . . ?
C7 O1 C1 C6 -175.48(18) . . . . ?
C7 O1 C1 C2 5.6(3) . . . . ?
C8 N1 C2 C3 175.92(18) . . . . ?
Co1 N1 C2 C3 -7.1(3) . . . . ?
C8 N1 C2 C1 -4.1(3) . . . . ?
Co1 N1 C2 C1 172.90(15) . . . . ?
O1 C1 C2 N1 0.0(3) . . . . ?
C6 C1 C2 N1 -178.83(19) . . . . ?
O1 C1 C2 C3 179.93(17) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C2 C3 C4 -179.58(19) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 O2 178.19(18) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C13 O2 C4 C3 -179.48(18) . . . . ?
C13 O2 C4 C5 -0.5(3) . . . . ?
C14 N2 C5 C6 -179.51(18) . . . . ?
Co2 N2 C5 C6 6.2(3) . . . . ?
C14 N2 C5 C4 0.7(3) . . . . ?
Co2 N2 C5 C4 -173.55(14) . . . . ?
C3 C4 C5 N2 179.3(2) . . . . ?
O2 C4 C5 N2 0.4(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
O2 C4 C5 C6 -179.36(17) . . . . ?
O1 C1 C6 C5 178.75(18) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
N2 C5 C6 C1 -177.80(19) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C1 O1 C7 C12 171.96(18) . . . . ?
C1 O1 C7 C8 -6.9(3) . . . . ?
C2 N1 C8 C7 2.9(3) . . . . ?
Co1 N1 C8 C7 -174.22(15) . . . . ?
C2 N1 C8 C9 -172.96(19) . . . . ?
Co1 N1 C8 C9 10.0(3) . . . . ?
O1 C7 C8 N1 2.6(3) . . . . ?
C12 C7 C8 N1 -176.17(19) . . . . ?
O1 C7 C8 C9 178.46(18) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
N1 C8 C9 C10 175.18(19) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C10 C19 -174.1(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C19 C10 C11 C12 175.2(2) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C10 C11 C12 C23 -178.3(2) . . . . ?
O1 C7 C12 C11 -177.62(18) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
O1 C7 C12 C23 -0.4(3) . . . . ?
C8 C7 C12 C23 178.4(2) . . . . ?
C4 O2 C13 C18 179.93(19) . . . . ?
C4 O2 C13 C14 -0.6(3) . . . . ?
O2 C13 C14 C15 -177.96(19) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
O2 C13 C14 N2 1.8(3) . . . . ?
C18 C13 C14 N2 -178.7(2) . . . . ?
C5 N2 C14 C13 -1.8(3) . . . . ?
Co2 N2 C14 C13 172.65(15) . . . . ?
C5 N2 C14 C15 177.98(18) . . . . ?
Co2 N2 C14 C15 -7.5(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
N2 C14 C15 C16 178.86(19) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C15 C16 Cl1 -178.85(16) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
Cl1 C16 C17 C18 179.59(17) . . . . ?
O2 C13 C18 C17 178.7(2) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C9 C10 C19 C22 -135.6(2) . . . . ?
C11 C10 C19 C22 49.5(3) . . . . ?
C9 C10 C19 C21 103.6(3) . . . . ?
C11 C10 C19 C21 -71.3(3) . . . . ?
C9 C10 C19 C20 -15.8(3) . . . . ?
C11 C10 C19 C20 169.2(2) . . . . ?
C11 C12 C23 C25 -122.0(2) . . . . ?
C7 C12 C23 C25 60.9(3) . . . . ?
C11 C12 C23 C26 -2.5(3) . . . . ?
C7 C12 C23 C26 -179.6(2) . . . . ?
C11 C12 C23 C24 115.6(2) . . . . ?
C7 C12 C23 C24 -61.5(3) . . . . ?
Co1 O3 C27 C28 8.2(3) . . . . ?
Co1 O3 C27 C30 -172.34(14) . . . . ?
O3 C27 C28 C29 -3.7(4) . . . . ?
C30 C27 C28 C29 176.8(2) . . . . ?
Co1 O4 C29 C28 -4.1(3) . . . . ?
Co1 O4 C29 C31 174.45(12) . . . . ?
C27 C28 C29 O4 1.5(4) . . . . ?
C27 C28 C29 C31 -177.0(2) . . . . ?
O3 C27 C30 F3 -77.9(3) . . . . ?
C28 C27 C30 F3 101.6(3) . . . . ?
O3 C27 C30 F1 40.3(3) . . . . ?
C28 C27 C30 F1 -140.2(2) . . . . ?
O3 C27 C30 F2 160.5(2) . . . . ?
C28 C27 C30 F2 -19.9(3) . . . . ?
O4 C29 C31 F5 -77.0(3) . . . . ?
C28 C29 C31 F5 101.7(3) . . . . ?
O4 C29 C31 F6 159.0(3) . . . . ?
C28 C29 C31 F6 -22.3(4) . . . . ?
O4 C29 C31 F4' 50.9(6) . . . . ?
C28 C29 C31 F4' -130.4(6) . . . . ?
O4 C29 C31 F6' 175.1(6) . . . . ?
C28 C29 C31 F6' -6.2(6) . . . . ?
O4 C29 C31 F5' -68.8(6) . . . . ?
C28 C29 C31 F5' 109.9(6) . . . . ?
O4 C29 C31 F4 40.5(3) . . . . ?
C28 C29 C31 F4 -140.8(3) . . . . ?
Co2 O5 C32 C33 -8.3(3) . . . . ?
Co2 O5 C32 C35 170.36(13) . . . . ?
O5 C32 C33 C34 0.2(4) . . . . ?
C35 C32 C33 C34 -178.4(2) . . . . ?
Co2 O6 C34 C33 11.2(3) . . . . ?
Co2 O6 C34 C36 -167.83(13) . . . . ?
C32 C33 C34 O6 -1.8(4) . . . . ?
C32 C33 C34 C36 177.19(19) . . . . ?
O5 C32 C35 F8 55.4(3) . . . . ?
C33 C32 C35 F8 -125.8(2) . . . . ?
O5 C32 C35 F9 178.1(2) . . . . ?
C33 C32 C35 F9 -3.1(3) . . . . ?
O5 C32 C35 F7 -62.3(3) . . . . ?
C33 C32 C35 F7 116.4(2) . . . . ?
O6 C34 C36 F12 -41.7(3) . . . . ?
C33 C34 C36 F12 139.1(2) . . . . ?
O6 C34 C36 F10 -165.0(2) . . . . ?
C33 C34 C36 F10 15.8(3) . . . . ?
O6 C34 C36 F11 76.7(2) . . . . ?
C33 C34 C36 F11 -102.4(2) . . . . ?
O6 C34 C36 F10' 147.3(7) . . . . ?
C33 C34 C36 F10' -31.8(7) . . . . ?
O6 C34 C36 F11' 22.1(7) . . . . ?
C33 C34 C36 F11' -157.1(7) . . . . ?
O6 C34 C36 F12' -95.1(7) . . . . ?
C33 C34 C36 F12' 85.7(7) . . . . ?
