#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:25:06 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060148.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_7060148
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_moiety         'C36 H34 Co F6 N2 O6'
_chemical_formula_sum            'C36 H34 Co F6 N2 O6'
_chemical_formula_weight         763.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.41(3)
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                105.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4160(19)
_cell_length_b                   13.569(3)
_cell_length_c                   14.140(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.014
_cell_measurement_theta_min      1.631
_cell_volume                     1711.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       /f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79272
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20422
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.014
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.0226
_exptl_absorpt_correction_T_min  0.0083
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0552
_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)+(0.0925P)²+0.8444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                5491
_reflns_number_total             7564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj05279e5.cif
_cod_data_source_block           105ah
_cod_depositor_comments
'Adding full bibliography for 7060147--7060150.cif.'
_cod_original_cell_volume        1711.2(6)
_cod_database_code               7060148
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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 1.0000 0.5000 0.5000 0.03380(14) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 1.0000 0.03059(14) Uani 1 2 d S . .
O5 O 0.28708(19) 0.40780(13) 0.97718(12) 0.0334(4) Uani 1 1 d . . .
O6 O 0.4301(2) 0.59251(14) 0.90979(13) 0.0363(4) Uani 1 1 d . . .
N2 N 0.5606(2) 0.39942(15) 0.87589(15) 0.0312(4) Uani 1 1 d . O .
O2 O 0.6881(2) 0.28551(13) 0.75005(13) 0.0363(4) Uani 1 1 d . . .
O1 O 0.80229(19) 0.70223(12) 0.75567(12) 0.0325(4) Uani 1 1 d . O .
O4 O 0.7834(2) 0.41106(14) 0.47358(13) 0.0363(4) Uani 1 1 d . . .
O3 O 0.9390(2) 0.59575(15) 0.41077(13) 0.0386(4) Uani 1 1 d . . .
N1 N 0.9269(2) 0.59180(16) 0.62706(15) 0.0321(4) Uani 1 1 d . . .
C35 C 0.0261(3) 0.3474(2) 0.9412(2) 0.0499(7) Uani 1 1 d . . .
F7 F 0.0213(3) 0.3355(3) 1.0369(3) 0.0501(8) Uani 0.50 1 d P A 1
F9 F -0.0936(3) 0.3842(3) 0.9176(3) 0.0512(9) Uani 0.50 1 d P A 1
F8 F 0.0108(5) 0.2644(3) 0.8959(4) 0.0844(16) Uani 0.50 1 d P A 1
H35A H 0.0458 0.2923 0.9746 0.127 Uiso 0.50 1 d P B 2
H35B H 0.0000 0.3784 0.9748 0.127 Uiso 0.50 1 d P C 2
H35C H 0.0000 0.3204 0.8773 0.127 Uiso 0.50 1 d P D 2
C32 C 0.1729(3) 0.4283(2) 0.93712(18) 0.0364(5) Uani 1 1 d . A .
C33 C 0.1685(3) 0.5148(2) 0.8916(2) 0.0456(6) Uani 1 1 d . . .
H33 H 0.0739 0.5226 0.8669 0.055 Uiso 1 1 calc R A .
C34 C 0.2978(3) 0.5911(2) 0.8806(2) 0.0408(6) Uani 1 1 d . A .
C36 C 0.2800(4) 0.6815(3) 0.8289(3) 0.0570(8) Uani 1 1 d . . .
F10 F 0.1422(6) 0.6941(4) 0.8288(5) 0.0970(18) Uani 0.50 1 d P A 1
F12 F 0.3155(10) 0.6849(5) 0.7560(5) 0.138(3) Uani 0.50 1 d P A 1
F11 F 0.3565(8) 0.7707(4) 0.8880(5) 0.125(3) Uani 0.50 1 d P A 1
H36A H 0.3771 0.7278 0.8261 0.188 Uiso 0.50 1 d P E 2
H36B H 0.2292 0.6569 0.7641 0.188 Uiso 0.50 1 d P F 2
H36C H 0.2234 0.7179 0.8616 0.188 Uiso 0.50 1 d P G 2
C14 C 0.5324(3) 0.29208(19) 0.87212(18) 0.0330(5) Uani 1 1 d . . .
C15 C 0.4354(3) 0.2350(2) 0.9284(2) 0.0397(6) Uani 1 1 d . . .
H15 H 0.3862 0.2693 0.9688 0.048 Uiso 1 1 calc R . .
C16 C 0.4103(3) 0.1299(2) 0.9257(2) 0.0451(7) Uani 1 1 d . . .
H16 H 0.3450 0.0925 0.9649 0.054 Uiso 1 1 calc R . .
C17 C 0.4798(3) 0.0780(2) 0.8662(2) 0.0444(6) Uani 1 1 d . . .
H17 H 0.4624 0.0055 0.8652 0.053 Uiso 1 1 calc R . .
C18 C 0.5741(3) 0.1318(2) 0.8088(2) 0.0405(6) Uani 1 1 d . . .
H18 H 0.6224 0.0970 0.7681 0.049 Uiso 1 1 calc R . .
C13 C 0.5973(3) 0.23721(19) 0.81132(18) 0.0335(5) Uani 1 1 d . . .
C4 C 0.7131(3) 0.38904(18) 0.74912(17) 0.0299(5) Uani 1 1 d . O .
C3 C 0.8030(3) 0.43509(18) 0.68820(17) 0.0325(5) Uani 1 1 d . . .
H3 H 0.8425 0.3945 0.6468 0.039 Uiso 1 1 calc R . .
C2 C 0.8390(3) 0.54379(18) 0.68543(17) 0.0299(5) Uani 1 1 d . O .
C31 C 0.5221(3) 0.3593(3) 0.4373(2) 0.0495(7) Uani 1 1 d . . .
F5 F 0.5236(4) 0.3309(4) 0.5249(3) 0.0675(11) Uani 0.50 1 d P H 1
F6 F 0.4989(6) 0.2850(4) 0.3753(4) 0.0908(17) Uani 0.50 1 d P H 1
F4 F 0.4140(5) 0.4069(4) 0.4256(3) 0.0740(12) Uani 0.50 1 d P H 1
H31A H 0.5361 0.3028 0.4705 0.111 Uiso 0.50 1 d P I 2
H31B H 0.4621 0.3933 0.4701 0.111 Uiso 0.50 1 d P J 2
H31C H 0.4719 0.3336 0.3728 0.111 Uiso 0.50 1 d P K 2
C29 C 0.6726(3) 0.4352(2) 0.43429(19) 0.0410(6) Uani 1 1 d . H .
C28 C 0.6758(4) 0.5228(2) 0.3889(2) 0.0534(8) Uani 1 1 d . . .
H28 H 0.5836 0.5335 0.3633 0.064 Uiso 1 1 calc R H .
C27 C 0.8088(3) 0.5962(2) 0.37925(19) 0.0427(6) Uani 1 1 d . H .
C30 C 0.7971(4) 0.6881(3) 0.3268(3) 0.0624(10) Uani 1 1 d . . .
F1 F 0.8754(11) 0.7698(10) 0.3797(10) 0.044(2) Uani 0.30 1 d P H 1
F2 F 0.6436(6) 0.7023(5) 0.3340(5) 0.0431(13) Uani 0.30 1 d P H 1
F3 F 0.7959(14) 0.6770(6) 0.2446(5) 0.069(3) Uani 0.30 1 d P H 1
F3' F 0.9328(13) 0.7152(6) 0.2775(5) 0.050(2) Uani 0.20 1 d P H 2
F2' F 0.6936(18) 0.6763(8) 0.2642(14) 0.099(7) Uani 0.20 1 d P H 2
F1' F 0.8275(17) 0.7719(15) 0.3885(18) 0.097(4) Uani 0.20 1 d P H 2
H30A H 0.8952 0.7323 0.3254 0.071 Uiso 0.50 1 d P L 3
H30B H 0.7458 0.6642 0.2626 0.071 Uiso 0.50 1 d P M 3
H30C H 0.7418 0.7259 0.3601 0.071 Uiso 0.50 1 d P N 3
C8 C 0.9642(3) 0.70017(18) 0.63816(18) 0.0319(5) Uani 1 1 d . O .
C9 C 1.0692(3) 0.75677(19) 0.58652(19) 0.0350(5) Uani 1 1 d . . .
H9 H 1.1092 0.7214 0.5409 0.042 Uiso 1 1 calc R . .
C10 C 1.1155(3) 0.8632(2) 0.60085(19) 0.0354(5) Uani 1 1 d . O .
C19 C 1.2372(3) 0.9229(2) 0.5474(2) 0.0389(6) Uani 1 1 d . . .
C20' C 1.2034(6) 0.8881(4) 0.4448(4) 0.0542(12) Uani 0.65 1 d P O 2
H20D H 1.1928 0.8140 0.4345 0.081 Uiso 0.65 1 calc PR O 2
H20E H 1.2849 0.9257 0.4131 0.081 Uiso 0.65 1 calc PR O 2
H20F H 1.1100 0.9011 0.4178 0.081 Uiso 0.65 1 calc PR O 2
C20 C 1.2634(10) 0.8499(6) 0.4573(6) 0.0378(16) Uani 0.35 1 d P O 1
H20A H 1.3061 0.7970 0.4820 0.057 Uiso 0.35 1 calc PR O 1
H20B H 1.3322 0.8925 0.4201 0.057 Uiso 0.35 1 calc PR O 1
H20C H 1.1675 0.8167 0.4160 0.057 Uiso 0.35 1 calc PR O 1
C22' C 1.3857(5) 0.9048(4) 0.5949(4) 0.0461(11) Uani 0.65 1 d P O 2
H22D H 1.4001 0.9242 0.6645 0.069 Uiso 0.65 1 calc PR O 2
H22E H 1.4698 0.9472 0.5683 0.069 Uiso 0.65 1 calc PR O 2
H22F H 1.3805 0.8319 0.5819 0.069 Uiso 0.65 1 calc PR O 2
C22 C 1.3727(10) 0.9628(10) 0.6124(7) 0.058(3) Uani 0.35 1 d P O 1
H22A H 1.3576 1.0081 0.6652 0.087 Uiso 0.35 1 calc PR O 1
H22B H 1.4502 1.0023 0.5787 0.087 Uiso 0.35 1 calc PR O 1
H22C H 1.4042 0.9058 0.6381 0.087 Uiso 0.35 1 calc PR O 1
C21' C 1.2630(6) 1.0421(4) 0.5641(4) 0.0544(12) Uani 0.65 1 d P O 2
H21D H 1.1713 1.0585 0.5388 0.082 Uiso 0.65 1 calc PR O 2
H21E H 1.3445 1.0769 0.5309 0.082 Uiso 0.65 1 calc PR O 2
H21F H 1.2895 1.0656 0.6331 0.082 Uiso 0.65 1 calc PR O 2
C21 C 1.1814(11) 1.0049(7) 0.4960(7) 0.051(2) Uani 0.35 1 d P O 1
H21A H 1.0935 0.9706 0.4479 0.077 Uiso 0.35 1 calc PR O 1
H21B H 1.2608 1.0454 0.4644 0.077 Uiso 0.35 1 calc PR O 1
H21C H 1.1547 1.0507 0.5432 0.077 Uiso 0.35 1 calc PR O 1
C11 C 1.0556(3) 0.91408(19) 0.66872(18) 0.0349(5) Uani 1 1 d . . .
H11 H 1.0888 0.9873 0.6788 0.042 Uiso 1 1 calc R O .
C12 C 0.9500(3) 0.86267(18) 0.72220(17) 0.0315(5) Uani 1 1 d . O .
C23 C 0.8910(3) 0.91938(19) 0.79914(18) 0.0339(5) Uani 1 1 d . . .
C26 C 0.9592(3) 1.0367(2) 0.8070(2) 0.0417(6) Uani 1 1 d . O .
H26A H 1.0682 1.0537 0.8232 0.063 Uiso 1 1 calc R . .
H26B H 0.9199 1.0701 0.8573 0.063 Uiso 1 1 calc R . .
H26C H 0.9331 1.0611 0.7455 0.063 Uiso 1 1 calc R . .
C24 C 0.9320(3) 0.8855(2) 0.89803(19) 0.0435(6) Uani 1 1 d . O .
H24A H 0.8836 0.8116 0.8970 0.065 Uiso 1 1 calc R . .
H24B H 0.8978 0.9244 0.9473 0.065 Uiso 1 1 calc R . .
H24C H 1.0407 0.8991 0.9128 0.065 Uiso 1 1 calc R . .
C25 C 0.7208(3) 0.8975(2) 0.7750(2) 0.0396(6) Uani 1 1 d . O .
H25A H 0.6953 0.9187 0.7118 0.059 Uiso 1 1 calc R . .
H25B H 0.6856 0.9364 0.8237 0.059 Uiso 1 1 calc R . .
H25C H 0.6727 0.8236 0.7742 0.059 Uiso 1 1 calc R . .
C7 C 0.9062(3) 0.75517(18) 0.70383(17) 0.0300(5) Uani 1 1 d . . .
C1 C 0.7737(3) 0.59886(18) 0.75220(16) 0.0289(5) Uani 1 1 d . . .
C6 C 0.6805(3) 0.55212(18) 0.81120(17) 0.0311(5) Uani 1 1 d . O .
H6 H 0.6377 0.5923 0.8506 0.037 Uiso 1 1 calc R . .
C5 C 0.6460(3) 0.44434(18) 0.81497(16) 0.0296(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 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'
Co Co 0.3523 1.1772 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0226 0.0132 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 '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
O3 Co1 O3 180.00(8) 2_766 . ?
O3 Co1 O4 87.63(8) 2_766 2_766 ?
O3 Co1 O4 92.37(8) . 2_766 ?
O3 Co1 O4 92.37(8) 2_766 . ?
O3 Co1 O4 87.63(8) . . ?
O4 Co1 O4 180.00(10) 2_766 . ?
O3 Co1 N1 88.22(7) 2_766 2_766 ?
O3 Co1 N1 91.78(7) . 2_766 ?
O4 Co1 N1 85.98(8) 2_766 2_766 ?
O4 Co1 N1 94.02(8) . 2_766 ?
O3 Co1 N1 91.78(7) 2_766 . ?
O3 Co1 N1 88.22(7) . . ?
O4 Co1 N1 94.02(8) 2_766 . ?
O4 Co1 N1 85.98(8) . . ?
N1 Co1 N1 180.00(7) 2_766 . ?
O5 Co2 O5 180.00(10) 2_667 . ?
O5 Co2 O6 87.57(8) 2_667 2_667 ?
O5 Co2 O6 92.43(8) . 2_667 ?
O5 Co2 O6 92.43(8) 2_667 . ?
O5 Co2 O6 87.57(8) . . ?
O6 Co2 O6 180.000(1) 2_667 . ?
O5 Co2 N2 89.31(7) 2_667 . ?
O5 Co2 N2 90.69(7) . . ?
O6 Co2 N2 86.27(7) 2_667 . ?
O6 Co2 N2 93.73(7) . . ?
O5 Co2 N2 90.69(7) 2_667 2_667 ?
O5 Co2 N2 89.31(7) . 2_667 ?
O6 Co2 N2 93.73(7) 2_667 2_667 ?
O6 Co2 N2 86.27(7) . 2_667 ?
N2 Co2 N2 180.000(1) . 2_667 ?
C32 O5 Co2 127.14(17) . . ?
C34 O6 Co2 127.29(18) . . ?
C5 N2 C14 115.8(2) . . ?
C5 N2 Co2 120.37(15) . . ?
C14 N2 Co2 122.87(15) . . ?
C4 O2 C13 118.25(19) . . ?
C1 O1 C7 119.07(18) . . ?
C29 O4 Co1 127.15(19) . . ?
C27 O3 Co1 127.1(2) . . ?
C2 N1 C8 116.5(2) . . ?
C2 N1 Co1 122.03(16) . . ?
C8 N1 Co1 121.27(15) . . ?
F8 C35 F9 111.9(4) . . ?
F8 C35 F7 109.8(4) . . ?
F9 C35 F7 101.7(3) . . ?
F8 C35 C32 114.5(3) . . ?
F9 C35 C32 111.5(3) . . ?
F7 C35 C32 106.6(3) . . ?
O5 C32 C33 127.1(2) . . ?
O5 C32 C35 114.3(3) . . ?
C33 C32 C35 118.5(3) . . ?
C32 C33 C34 122.7(3) . . ?
O6 C34 C33 126.3(3) . . ?
O6 C34 C36 115.4(3) . . ?
C33 C34 C36 118.3(3) . . ?
F12 C36 F10 112.5(6) . . ?
F12 C36 F11 110.1(6) . . ?
F10 C36 F11 96.2(5) . . ?
F12 C36 C34 116.3(4) . . ?
F10 C36 C34 111.8(3) . . ?
F11 C36 C34 108.0(3) . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 N2 121.8(2) . . ?
C15 C14 N2 121.1(2) . . ?
C16 C15 C14 120.8(2) . . ?
C15 C16 C17 120.6(2) . . ?
C18 C17 C16 119.9(2) . . ?
C17 C18 C13 119.0(2) . . ?
O2 C13 C18 116.0(2) . . ?
O2 C13 C14 121.5(2) . . ?
C18 C13 C14 122.5(2) . . ?
C3 C4 O2 117.3(2) . . ?
C3 C4 C5 123.9(2) . . ?
O2 C4 C5 118.8(2) . . ?
C4 C3 C2 120.7(2) . . ?
N1 C2 C3 122.5(2) . . ?
N1 C2 C1 122.2(2) . . ?
C3 C2 C1 115.3(2) . . ?
F6 C31 F5 112.0(4) . . ?
F6 C31 F4 111.7(4) . . ?
F5 C31 F4 105.7(4) . . ?
F6 C31 C29 109.7(3) . . ?
F5 C31 C29 107.7(3) . . ?
F4 C31 C29 109.9(3) . . ?
O4 C29 C28 126.4(3) . . ?
O4 C29 C31 115.3(3) . . ?
C28 C29 C31 118.3(3) . . ?
C29 C28 C27 123.1(3) . . ?
O3 C27 C28 126.9(3) . . ?
O3 C27 C30 115.2(3) . . ?
C28 C27 C30 117.9(3) . . ?
F3 C30 F2' 52.1(11) . . ?
F3 C30 F1 122.5(9) . . ?
F2' C30 F1 129.5(8) . . ?
F3 C30 F1' 131.7(12) . . ?
F2' C30 F1' 115.8(12) . . ?
F1 C30 F1' 21.7(8) . . ?
F3 C30 F3' 54.6(6) . . ?
F2' C30 F3' 104.7(12) . . ?
F1 C30 F3' 79.5(7) . . ?
F1' C30 F3' 99.6(9) . . ?
F3 C30 F2 102.7(6) . . ?
F2' C30 F2 51.4(12) . . ?
F1 C30 F2 97.9(5) . . ?
F1' C30 F2 76.6(7) . . ?
F3' C30 F2 146.2(5) . . ?
F3 C30 C27 115.6(4) . . ?
F2' C30 C27 118.3(6) . . ?
F1 C30 C27 108.1(7) . . ?
F1' C30 C27 110.3(11) . . ?
F3' C30 C27 105.5(4) . . ?
F2 C30 C27 107.2(4) . . ?
C9 C8 C7 117.8(2) . . ?
C9 C8 N1 119.8(2) . . ?
C7 C8 N1 122.3(2) . . ?
C10 C9 C8 121.0(2) . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 C19 119.8(2) . . ?
C11 C10 C19 121.4(2) . . ?
C22 C19 C20' 133.1(5) . . ?
C22 C19 C10 109.3(4) . . ?
C20' C19 C10 111.4(3) . . ?
C22 C19 C21 114.6(7) . . ?
C20' C19 C21 72.0(5) . . ?
C10 C19 C21 109.3(4) . . ?
C22 C19 C22' 32.8(5) . . ?
C20' C19 C22' 112.2(4) . . ?
C10 C19 C22' 105.6(3) . . ?
C21 C19 C22' 140.1(5) . . ?
C22 C19 C21' 74.0(6) . . ?
C20' C19 C21' 109.7(4) . . ?
C10 C19 C21' 112.5(3) . . ?
C21 C19 C21' 42.9(4) . . ?
C22' C19 C21' 105.2(3) . . ?
C22 C19 C20 109.6(6) . . ?
C20' C19 C20 32.2(4) . . ?
C10 C19 C20 111.8(3) . . ?
C21 C19 C20 102.1(5) . . ?
C22' C19 C20 81.9(4) . . ?
C21' C19 C20 130.9(4) . . ?
C12 C11 C10 123.4(2) . . ?
C11 C12 C7 115.3(2) . . ?
C11 C12 C23 122.6(2) . . ?
C7 C12 C23 122.0(2) . . ?
C12 C23 C26 111.8(2) . . ?
C12 C23 C25 110.7(2) . . ?
C26 C23 C25 107.1(2) . . ?
C12 C23 C24 109.9(2) . . ?
C26 C23 C24 107.3(2) . . ?
C25 C23 C24 109.8(2) . . ?
O1 C7 C12 116.7(2) . . ?
O1 C7 C8 119.5(2) . . ?
C12 C7 C8 123.8(2) . . ?
O1 C1 C6 116.4(2) . . ?
O1 C1 C2 119.8(2) . . ?
C6 C1 C2 123.8(2) . . ?
C1 C6 C5 121.0(2) . . ?
N2 C5 C6 121.0(2) . . ?
N2 C5 C4 123.7(2) . . ?
C6 C5 C4 115.3(2) . . ?
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 O3 2.0206(19) 2_766 ?
Co1 O3 2.0206(19) . ?
Co1 O4 2.035(2) 2_766 ?
Co1 O4 2.035(2) . ?
Co1 N1 2.387(2) 2_766 ?
Co1 N1 2.387(2) . ?
Co2 O5 2.0218(19) 2_667 ?
Co2 O5 2.0218(19) . ?
Co2 O6 2.0290(19) 2_667 ?
Co2 O6 2.0290(19) . ?
Co2 N2 2.363(2) . ?
Co2 N2 2.363(2) 2_667 ?
O5 C32 1.259(3) . ?
O6 C34 1.255(3) . ?
N2 C5 1.324(3) . ?
N2 C14 1.403(3) . ?
O2 C4 1.361(3) . ?
O2 C13 1.373(3) . ?
O1 C1 1.350(3) . ?
O1 C7 1.376(3) . ?
O4 C29 1.253(3) . ?
O3 C27 1.251(3) . ?
N1 C2 1.325(3) . ?
N1 C8 1.407(3) . ?
C35 F8 1.214(5) . ?
C35 F9 1.366(5) . ?
C35 F7 1.380(5) . ?
C35 C32 1.522(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.400(4) . ?
C34 C36 1.512(4) . ?
C36 F12 1.124(6) . ?
C36 F10 1.354(6) . ?
C36 F11 1.376(6) . ?
C14 C13 1.397(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.378(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.380(4) . ?
C18 C13 1.383(3) . ?
C4 C3 1.353(3) . ?
C4 C5 1.460(3) . ?
C3 C2 1.425(3) . ?
C2 C1 1.456(3) . ?
C31 F6 1.237(5) . ?
C31 F5 1.324(5) . ?
C31 F4 1.346(5) . ?
C31 C29 1.515(4) . ?
C29 C28 1.389(4) . ?
C28 C27 1.400(4) . ?
C27 C30 1.520(4) . ?
C30 F3 1.158(7) . ?
C30 F2' 1.194(10) . ?
C30 F1 1.272(13) . ?
C30 F1' 1.32(2) . ?
C30 F3' 1.506(11) . ?
C30 F2 1.524(7) . ?
C8 C9 1.399(3) . ?
C8 C7 1.402(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.402(4) . ?
C10 C19 1.533(3) . ?
C19 C22 1.417(10) . ?
C19 C20' 1.456(6) . ?
C19 C21 1.545(10) . ?
C19 C22' 1.561(6) . ?
C19 C21' 1.563(5) . ?
C19 C20 1.638(8) . ?
C11 C12 1.394(3) . ?
C12 C7 1.397(3) . ?
C12 C23 1.531(3) . ?
C23 C26 1.534(3) . ?
C23 C25 1.535(4) . ?
C23 C24 1.540(4) . ?
C1 C6 1.355(3) . ?
C6 C5 1.416(3) . ?
