#------------------------------------------------------------------------------
#$Date: 2020-07-22 04:05:26 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558653.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_1558653
loop_
_publ_author_name
'Chakarawet, Khetpakorn'
'Harris, T. David'
'Long, Jeffrey R.'
_publ_section_title
;
 Semiquinone radical-bridged M2 (M = Fe, Co, Ni) complexes with strong
 magnetic exchange giving rise to slow magnetic relaxation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03078C
_journal_year                    2020
_chemical_formula_moiety         '2(C15 H32 Co N4 O), 3(B C24 F20), C4 H10 O'
_chemical_formula_sum            'C106 H74 B3 Co2 F60 N8 O3'
_chemical_formula_weight         2798.02
_chemical_name_systematic        '[(CoMe6tren)2(C6H4O2)][B(C6F5)4]3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.625(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.750(10)
_cell_length_b                   22.475(8)
_cell_length_c                   19.437(7)
_cell_measurement_reflns_used    3574
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.002
_cell_measurement_theta_min      2.184
_cell_volume                     10937(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            119921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.068
_diffrn_reflns_theta_max         23.068
_diffrn_reflns_theta_min         1.249
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8137.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5596
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-DFB/Et2O'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1804
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+75.1564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11420
_reflns_number_total             14215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03078c2.cif
_cod_data_source_block           kjc185sa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        10936(7)
_cod_database_code               1558653
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Co2-N7A \\sim Co2-N7
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, N6, N7, N8, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5A, N6A, N7A, N8A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5A)=Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(N5)=Sof(N6)=Sof(N7)=Sof(N8)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B),
 C27(H27A,H27B), C28(H28A,H28B), C19A(H19C,H19D), C20A(H20C,H20D), C23A(H23C,
 H23D), C24A(H24C,H24D), C27A(H27C,H27D), C28A(H28C,H28D), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C1S(H1SA,
 H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61427(3) 0.49314(4) 0.38795(5) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.54977(19) 0.5166(2) 0.4030(3) 0.0425(12) Uani 1 1 d . . . . .
N1 N 0.6806(2) 0.4688(2) 0.3535(3) 0.0332(13) Uani 1 1 d . . . . .
N2 N 0.6608(2) 0.5722(2) 0.4231(3) 0.0308(13) Uani 1 1 d . . . . .
N3 N 0.5699(2) 0.4750(2) 0.2735(3) 0.0357(13) Uani 1 1 d . . . . .
N4 N 0.6404(2) 0.4177(2) 0.4579(3) 0.0297(12) Uani 1 1 d . . . . .
C1 C 0.5274(3) 0.5086(3) 0.4511(4) 0.0333(16) Uani 1 1 d . . . . .
C2 C 0.4804(3) 0.4722(3) 0.4320(4) 0.0390(17) Uani 1 1 d . . . . .
H2 H 0.4669 0.4538 0.3850 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5451(3) 0.5362(3) 0.5192(4) 0.0421(18) Uani 1 1 d . . . . .
H3 H 0.5756 0.5613 0.5321 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7238(3) 0.5141(3) 0.3840(4) 0.0378(17) Uani 1 1 d . . . . .
H4A H 0.7469 0.5151 0.3539 0.045 Uiso 1 1 calc R . . . .
H4B H 0.7463 0.5031 0.4349 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6993(3) 0.5744(3) 0.3837(4) 0.0373(17) Uani 1 1 d . . . . .
H5A H 0.7277 0.6037 0.4079 0.045 Uiso 1 1 calc R . . . .
H5B H 0.6806 0.5875 0.3324 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6265(3) 0.6261(3) 0.4041(4) 0.0393(17) Uani 1 1 d . . . . .
H6A H 0.6061 0.6264 0.3512 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.6490 0.6618 0.4173 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.6018 0.6258 0.4313 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.6894(3) 0.5726(3) 0.5037(3) 0.0382(17) Uani 1 1 d . . . . .
H7A H 0.6634 0.5715 0.5288 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.7110 0.6088 0.5177 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.7127 0.5377 0.5179 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.6612(3) 0.4683(3) 0.2722(4) 0.0414(18) Uani 1 1 d . . . . .
H8A H 0.6852 0.4435 0.2552 0.050 Uiso 1 1 calc R . . . .
H8B H 0.6614 0.5092 0.2537 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6057(3) 0.4437(3) 0.2424(4) 0.0407(18) Uani 1 1 d . . . . .
H9A H 0.5916 0.4479 0.1883 0.049 Uiso 1 1 calc R . . . .
H9B H 0.6065 0.4008 0.2544 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5200(3) 0.4407(3) 0.2585(4) 0.0477(19) Uani 1 1 d . . . . .
H10A H 0.5284 0.4015 0.2818 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.5023 0.4359 0.2053 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.4962 0.4621 0.2785 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.5539(3) 0.5343(3) 0.2384(4) 0.0452(19) Uani 1 1 d . . . . .
H11A H 0.5329 0.5555 0.2630 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.5322 0.5289 0.1863 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.5859 0.5574 0.2427 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.6985(3) 0.4089(3) 0.3840(4) 0.0369(17) Uani 1 1 d . . . . .
H12A H 0.7359 0.4025 0.3876 0.044 Uiso 1 1 calc R . . . .
H12B H 0.6760 0.3782 0.3507 0.044 Uiso 1 1 calc R . . . .
C13 C 0.6944(3) 0.4027(3) 0.4593(4) 0.0370(17) Uani 1 1 d . . . . .
H13A H 0.7031 0.3613 0.4768 0.044 Uiso 1 1 calc R . . . .
H13B H 0.7208 0.4293 0.4943 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6424(3) 0.4262(3) 0.5343(4) 0.0387(17) Uani 1 1 d . . . . .
H14A H 0.6680 0.4578 0.5578 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.6537 0.3891 0.5618 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.6069 0.4374 0.5339 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.6022(3) 0.3687(3) 0.4254(4) 0.0400(17) Uani 1 1 d . . . . .
H15A H 0.5662 0.3808 0.4222 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.6129 0.3332 0.4565 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.6021 0.3596 0.3761 0.060 Uiso 1 1 calc GR . . . .
Co2 Co 0.06855(3) 0.50987(4) -0.17609(5) 0.0291(2) Uani 1 1 d D . . . .
O2 O 0.02336(19) 0.5291(2) -0.1202(2) 0.0418(12) Uani 1 1 d . . . . .
C16 C 0.0129(3) 0.5152(3) -0.0626(4) 0.0355(16) Uani 1 1 d . . . . .
C17 C -0.0358(3) 0.4853(3) -0.0696(4) 0.0360(16) Uani 1 1 d . . . . .
H17 H -0.0603 0.4757 -0.1171 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0475(3) 0.5297(3) 0.0092(4) 0.0392(17) Uani 1 1 d . . . . .
H18 H 0.0797 0.5504 0.0154 0.047 Uiso 1 1 calc R . . . .
N5 N 0.1133(6) 0.4809(6) -0.2407(7) 0.029(3) Uani 0.554(7) 1 d . U P A 1
N6 N 0.1255(6) 0.5777(7) -0.1461(8) 0.028(4) Uani 0.554(7) 1 d . U P A 1
N7 N 0.0044(13) 0.5066(16) -0.2796(13) 0.032(5) Uani 0.554(7) 1 d D U P A 1
N8 N 0.0944(6) 0.4230(8) -0.1230(8) 0.030(3) Uani 0.554(7) 1 d . U P A 1
C19 C 0.1635(5) 0.5144(5) -0.2194(7) 0.033(3) Uani 0.554(7) 1 d . U P A 1
H19A H 0.1776 0.5141 -0.2601 0.040 Uiso 0.554(7) 1 calc R . P A 1
H19B H 0.1903 0.4958 -0.1759 0.040 Uiso 0.554(7) 1 calc R . P A 1
C20 C 0.1531(9) 0.5782(9) -0.2017(11) 0.031(4) Uani 0.554(7) 1 d . U P A 1
H20A H 0.1873 0.6001 -0.1816 0.037 Uiso 0.554(7) 1 calc R . P A 1
H20B H 0.1303 0.5987 -0.2470 0.037 Uiso 0.554(7) 1 calc R . P A 1
C21 C 0.1654(5) 0.5646(6) -0.0706(6) 0.036(3) Uani 0.554(7) 1 d . U P A 1
H21A H 0.1465 0.5592 -0.0360 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H21B H 0.1905 0.5980 -0.0544 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H21C H 0.1851 0.5283 -0.0724 0.054 Uiso 0.554(7) 1 calc GR . P A 1
C22 C 0.1034(6) 0.6375(6) -0.1421(8) 0.038(3) Uani 0.554(7) 1 d . U P A 1
H22A H 0.0835 0.6518 -0.1919 0.057 Uiso 0.554(7) 1 calc GR . P A 1
H22B H 0.1326 0.6651 -0.1177 0.057 Uiso 0.554(7) 1 calc GR . P A 1
H22C H 0.0793 0.6351 -0.1140 0.057 Uiso 0.554(7) 1 calc GR . P A 1
C23 C 0.0789(13) 0.4928(15) -0.3206(17) 0.031(5) Uani 0.554(7) 1 d . U P A 1
H23A H 0.0832 0.5347 -0.3331 0.037 Uiso 0.554(7) 1 calc R . P A 1
H23B H 0.0905 0.4669 -0.3533 0.037 Uiso 0.554(7) 1 calc R . P A 1
C24 C 0.0208(5) 0.4809(7) -0.3322(7) 0.034(3) Uani 0.554(7) 1 d . U P A 1
H24A H -0.0016 0.4961 -0.3811 0.040 Uiso 0.554(7) 1 calc R . P A 1
H24B H 0.0152 0.4373 -0.3321 0.040 Uiso 0.554(7) 1 calc R . P A 1
C25 C -0.0028(6) 0.5767(5) -0.2930(7) 0.037(3) Uani 0.554(7) 1 d . U P A 1
H25A H -0.0089 0.5954 -0.2511 0.056 Uiso 0.554(7) 1 calc GR . P A 1
H25B H -0.0334 0.5844 -0.3380 0.056 Uiso 0.554(7) 1 calc GR . P A 1
H25C H 0.0296 0.5934 -0.2982 0.056 Uiso 0.554(7) 1 calc GR . P A 1
C26 C -0.0465(5) 0.4889(6) -0.2749(7) 0.045(3) Uani 0.554(7) 1 d . U P A 1
H26A H -0.0449 0.4470 -0.2605 0.068 Uiso 0.554(7) 1 calc GR . P A 1
H26B H -0.0748 0.4944 -0.3229 0.068 Uiso 0.554(7) 1 calc GR . P A 1
H26C H -0.0541 0.5135 -0.2382 0.068 Uiso 0.554(7) 1 calc GR . P A 1
C27 C 0.1250(6) 0.4155(6) -0.2283(8) 0.031(3) Uani 0.554(7) 1 d . U P A 1
H27A H 0.1558 0.4049 -0.2428 0.037 Uiso 0.554(7) 1 calc R . P A 1
H27B H 0.0937 0.3922 -0.2591 0.037 Uiso 0.554(7) 1 calc R . P A 1
C28 C 0.1374(5) 0.4006(6) -0.1485(8) 0.028(3) Uani 0.554(7) 1 d . U P A 1
H28A H 0.1407 0.3569 -0.1418 0.034 Uiso 0.554(7) 1 calc R . P A 1
H28B H 0.1719 0.4188 -0.1186 0.034 Uiso 0.554(7) 1 calc R . P A 1
C29 C 0.0467(6) 0.3820(8) -0.1498(9) 0.036(4) Uani 0.554(7) 1 d . U P A 1
H29A H 0.0186 0.3966 -0.1328 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H29B H 0.0574 0.3419 -0.1304 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H29C H 0.0333 0.3807 -0.2037 0.054 Uiso 0.554(7) 1 calc GR . P A 1
C30 C 0.1142(5) 0.4213(5) -0.0422(6) 0.034(3) Uani 0.554(7) 1 d . U P A 1
H30A H 0.1443 0.4488 -0.0227 0.052 Uiso 0.554(7) 1 calc GR . P A 1
H30B H 0.1259 0.3808 -0.0254 0.052 Uiso 0.554(7) 1 calc GR . P A 1
H30C H 0.0855 0.4330 -0.0246 0.052 Uiso 0.554(7) 1 calc GR . P A 1
N5A N 0.1143(7) 0.5000(7) -0.2550(10) 0.029(4) Uani 0.446(7) 1 d . U P A 2
N6A N 0.1123(8) 0.5943(10) -0.1572(11) 0.028(4) Uani 0.446(7) 1 d . U P A 2
N7A N 0.0038(14) 0.5141(19) -0.2784(15) 0.027(5) Uani 0.446(7) 1 d D U P A 2
N8A N 0.1065(8) 0.4305(9) -0.1376(10) 0.027(4) Uani 0.446(7) 1 d . U P A 2
C19A C 0.1417(6) 0.5573(6) -0.2563(8) 0.028(3) Uani 0.446(7) 1 d . U P A 2
H19C H 0.1738 0.5497 -0.2690 0.034 Uiso 0.446(7) 1 calc R . P A 2
H19D H 0.1175 0.5833 -0.2948 0.034 Uiso 0.446(7) 1 calc R . P A 2
C20A C 0.1576(11) 0.5884(12) -0.1843(13) 0.028(5) Uani 0.446(7) 1 d . U P A 2
H20C H 0.1713 0.6285 -0.1893 0.033 Uiso 0.446(7) 1 calc R . P A 2
H20D H 0.1869 0.5660 -0.1477 0.033 Uiso 0.446(7) 1 calc R . P A 2
C21A C 0.1318(6) 0.6094(7) -0.0790(8) 0.036(4) Uani 0.446(7) 1 d . U P A 2
H21D H 0.1014 0.6171 -0.0633 0.054 Uiso 0.446(7) 1 calc GR . P A 2
H21E H 0.1543 0.6450 -0.0708 0.054 Uiso 0.446(7) 1 calc GR . P A 2
H21F H 0.1528 0.5761 -0.0506 0.054 Uiso 0.446(7) 1 calc GR . P A 2
C22A C 0.0758(7) 0.6425(6) -0.2007(10) 0.036(4) Uani 0.446(7) 1 d . U P A 2
H22D H 0.0644 0.6331 -0.2532 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H22E H 0.0948 0.6806 -0.1913 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H22F H 0.0444 0.6452 -0.1859 0.053 Uiso 0.446(7) 1 calc GR . P A 2
C23A C 0.0771(15) 0.4820(19) -0.326(2) 0.027(5) Uani 0.446(7) 1 d . U P A 2
H23C H 0.0703 0.4387 -0.3263 0.033 Uiso 0.446(7) 1 calc R . P A 2
H23D H 0.0929 0.4902 -0.3645 0.033 Uiso 0.446(7) 1 calc R . P A 2
C24A C 0.0249(6) 0.5156(7) -0.3445(8) 0.026(3) Uani 0.446(7) 1 d . U P A 2
H24C H -0.0022 0.4976 -0.3884 0.031 Uiso 0.446(7) 1 calc R . P A 2
H24D H 0.0302 0.5575 -0.3563 0.031 Uiso 0.446(7) 1 calc R . P A 2
C25A C -0.0396(6) 0.5521(7) -0.2924(9) 0.036(4) Uani 0.446(7) 1 d . U P A 2
H25D H -0.0541 0.5487 -0.2527 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H25E H -0.0672 0.5412 -0.3392 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H25F H -0.0281 0.5932 -0.2951 0.053 Uiso 0.446(7) 1 calc GR . P A 2
C26A C -0.0221(6) 0.4480(6) -0.2921(8) 0.034(4) Uani 0.446(7) 1 d . U P A 2
H26D H 0.0041 0.4196 -0.2975 0.052 Uiso 0.446(7) 1 calc GR . P A 2
H26E H -0.0538 0.4479 -0.3370 0.052 Uiso 0.446(7) 1 calc GR . P A 2
H26F H -0.0322 0.4364 -0.2502 0.052 Uiso 0.446(7) 1 calc GR . P A 2
C27A C 0.1547(6) 0.4536(6) -0.2218(7) 0.025(3) Uani 0.446(7) 1 d . U P A 2
H27C H 0.1858 0.4713 -0.1829 0.030 Uiso 0.446(7) 1 calc R . P A 2
H27D H 0.1671 0.4362 -0.2597 0.030 Uiso 0.446(7) 1 calc R . P A 2
C28A C 0.1301(7) 0.4058(7) -0.1893(12) 0.026(4) Uani 0.446(7) 1 d . U P A 2
H28C H 0.1021 0.3848 -0.2294 0.032 Uiso 0.446(7) 1 calc R . P A 2
H28D H 0.1579 0.3764 -0.1633 0.032 Uiso 0.446(7) 1 calc R . P A 2
C29A C 0.0701(9) 0.3867(10) -0.1238(11) 0.033(4) Uani 0.446(7) 1 d . U P A 2
H29D H 0.0571 0.4021 -0.0860 0.050 Uiso 0.446(7) 1 calc GR . P A 2
H29E H 0.0892 0.3493 -0.1069 0.050 Uiso 0.446(7) 1 calc GR . P A 2
H29F H 0.0397 0.3797 -0.1693 0.050 Uiso 0.446(7) 1 calc GR . P A 2
C30A C 0.1495(6) 0.4447(6) -0.0650(7) 0.030(3) Uani 0.446(7) 1 d . U P A 2
H30D H 0.1758 0.4714 -0.0731 0.044 Uiso 0.446(7) 1 calc GR . P A 2
H30E H 0.1671 0.4078 -0.0420 0.044 Uiso 0.446(7) 1 calc GR . P A 2
H30F H 0.1334 0.4641 -0.0326 0.044 Uiso 0.446(7) 1 calc GR . P A 2
F102 F -0.03470(15) 0.64682(15) -0.02202(19) 0.0353(9) Uani 1 1 d . . . . .
F103 F -0.08927(15) 0.59542(15) -0.1489(2) 0.0398(9) Uani 1 1 d . . . . .
F104 F -0.11337(15) 0.65578(16) -0.27773(19) 0.0388(9) Uani 1 1 d . . . . .
F105 F -0.08615(16) 0.77286(16) -0.27522(19) 0.0406(10) Uani 1 1 d . . . . .
F106 F -0.03424(15) 0.82712(14) -0.14831(18) 0.0342(9) Uani 1 1 d . . . . .
F112 F -0.08779(14) 0.73920(15) 0.03222(19) 0.0344(9) Uani 1 1 d . . . . .
F113 F -0.16576(15) 0.80415(18) 0.0500(2) 0.0446(10) Uani 1 1 d . . . . .
F114 F -0.16862(15) 0.92451(18) 0.0291(2) 0.0458(10) Uani 1 1 d . . . . .
F115 F -0.08971(15) 0.97765(15) -0.0067(2) 0.0397(9) Uani 1 1 d . . . . .
F116 F -0.01236(14) 0.91477(15) -0.02544(19) 0.0343(9) Uani 1 1 d . . . . .
F122 F 0.06311(15) 0.86948(15) 0.0970(2) 0.0378(9) Uani 1 1 d . . . . .
F123 F 0.14792(16) 0.92993(18) 0.0916(3) 0.0596(13) Uani 1 1 d . . . . .
F124 F 0.18861(18) 0.9060(3) -0.0152(3) 0.0857(18) Uani 1 1 d . . . . .
F125 F 0.14745(18) 0.8134(3) -0.1099(3) 0.0841(18) Uani 1 1 d . . . . .
F126 F 0.06313(16) 0.7546(2) -0.1063(2) 0.0496(11) Uani 1 1 d . . . . .
F92B F -0.00518(15) 0.78481(16) 0.15329(19) 0.0364(9) Uani 1 1 d . . . . .
F93B F 0.04243(17) 0.7124(2) 0.2626(2) 0.0513(11) Uani 1 1 d . . . . .
F94B F 0.11190(15) 0.62727(17) 0.2511(2) 0.0427(10) Uani 1 1 d . . . . .
F95B F 0.12923(15) 0.61518(16) 0.1224(2) 0.0393(9) Uani 1 1 d . . . . .
F96B F 0.07514(15) 0.68141(16) 0.00669(19) 0.0394(9) Uani 1 1 d . . . . .
C101 C -0.0296(3) 0.7398(3) -0.0773(3) 0.0278(15) Uani 1 1 d . . . . .
C102 C -0.0460(3) 0.6808(3) -0.0828(4) 0.0317(16) Uani 1 1 d . . . . .
C103 C -0.0740(3) 0.6527(3) -0.1487(4) 0.0323(16) Uani 1 1 d . . . . .
C104 C -0.0869(3) 0.6828(3) -0.2133(3) 0.0319(16) Uani 1 1 d . . . . .
C105 C -0.0731(3) 0.7419(3) -0.2120(3) 0.0323(16) Uani 1 1 d . . . . .
C106 C -0.0461(3) 0.7682(3) -0.1458(3) 0.0312(16) Uani 1 1 d . . . . .
C111 C -0.0442(2) 0.8230(3) 0.0056(3) 0.0284(15) Uani 1 1 d . . . . .
C112 C -0.0861(3) 0.7987(3) 0.0230(3) 0.0292(15) Uani 1 1 d . . . . .
C113 C -0.1272(3) 0.8313(3) 0.0312(4) 0.0338(16) Uani 1 1 d . . . . .
C114 C -0.1289(3) 0.8909(3) 0.0214(4) 0.0353(17) Uani 1 1 d . . . . .
C115 C -0.0893(3) 0.9178(3) 0.0025(3) 0.0298(15) Uani 1 1 d . . . . .
C116 C -0.0487(3) 0.8837(3) -0.0047(3) 0.0280(15) Uani 1 1 d . . . . .
C121 C 0.0549(3) 0.8129(3) -0.0089(4) 0.0326(16) Uani 1 1 d . . . . .
C122 C 0.0808(3) 0.8565(3) 0.0413(4) 0.0356(17) Uani 1 1 d . . . . .
C123 C 0.1244(3) 0.8885(3) 0.0412(4) 0.046(2) Uani 1 1 d . . . . .
C124 C 0.1452(3) 0.8751(4) -0.0133(5) 0.056(2) Uani 1 1 d . . . . .
C125 C 0.1249(3) 0.8302(4) -0.0608(4) 0.056(2) Uani 1 1 d . . . . .
C126 C 0.0804(3) 0.8000(3) -0.0577(4) 0.0423(18) Uani 1 1 d . . . . .
C91B C 0.0302(3) 0.7359(3) 0.0714(3) 0.0258(14) Uani 1 1 d . . . . .
C92B C 0.0260(3) 0.7414(3) 0.1402(3) 0.0288(15) Uani 1 1 d . . . . .
C93B C 0.0517(3) 0.7056(3) 0.1997(3) 0.0324(16) Uani 1 1 d . . . . .
C94B C 0.0861(3) 0.6629(3) 0.1931(3) 0.0320(16) Uani 1 1 d . . . . .
C95B C 0.0944(3) 0.6563(3) 0.1283(4) 0.0300(15) Uani 1 1 d . . . . .
C96B C 0.0663(3) 0.6916(3) 0.0703(3) 0.0299(15) Uani 1 1 d . . . . .
B3 B 0.0030(3) 0.7775(3) -0.0023(4) 0.0269(16) Uani 1 1 d . . . . .
F12B F 0.72901(14) 0.90789(15) 0.73446(17) 0.0313(8) Uani 1 1 d . . . . .
F13B F 0.80640(14) 0.87103(17) 0.85280(19) 0.0389(9) Uani 1 1 d . . . . .
F14B F 0.83827(14) 0.75487(18) 0.86838(19) 0.0405(9) Uani 1 1 d . . . . .
F15B F 0.78930(15) 0.67607(16) 0.7584(2) 0.0428(10) Uani 1 1 d . . . . .
F16B F 0.71147(14) 0.71223(15) 0.63685(19) 0.0353(9) Uani 1 1 d . . . . .
F22B F 0.55873(13) 0.89904(15) 0.58159(19) 0.0320(8) Uani 1 1 d . . . . .
F23B F 0.54638(15) 1.01385(16) 0.5561(2) 0.0431(10) Uani 1 1 d . . . . .
F24B F 0.62778(18) 1.08288(16) 0.5486(2) 0.0565(12) Uani 1 1 d . . . . .
F25B F 0.72445(16) 1.03152(17) 0.5689(2) 0.0515(11) Uani 1 1 d . . . . .
F26B F 0.73863(14) 0.91529(16) 0.59503(19) 0.0365(9) Uani 1 1 d . . . . .
F32B F 0.60377(14) 0.71298(14) 0.53351(18) 0.0302(8) Uani 1 1 d . . . . .
F33B F 0.52904(15) 0.65975(15) 0.5713(2) 0.0365(9) Uani 1 1 d . . . . .
F34B F 0.50055(14) 0.70117(15) 0.68279(19) 0.0345(9) Uani 1 1 d . . . . .
F35B F 0.54852(14) 0.80226(15) 0.75594(18) 0.0328(9) Uani 1 1 d . . . . .
F36B F 0.62443(14) 0.85620(14) 0.72002(18) 0.0300(8) Uani 1 1 d . . . . .
F42B F 0.76187(14) 0.78856(16) 0.56775(19) 0.0358(9) Uani 1 1 d . . . . .
F43B F 0.76101(16) 0.76354(18) 0.4337(2) 0.0459(10) Uani 1 1 d . . . . .
F44B F 0.67055(16) 0.77344(17) 0.31485(19) 0.0424(10) Uani 1 1 d . . . . .
F45B F 0.57861(15) 0.81117(16) 0.33203(19) 0.0384(9) Uani 1 1 d . . . . .
F46B F 0.57742(14) 0.83368(15) 0.46612(18) 0.0315(8) Uani 1 1 d . . . . .
C11B C 0.7159(2) 0.8118(3) 0.6768(3) 0.0289(15) Uani 1 1 d . . . . .
C12B C 0.7428(3) 0.8490(3) 0.7356(3) 0.0298(15) Uani 1 1 d . . . . .
C13B C 0.7831(3) 0.8311(3) 0.7989(3) 0.0332(16) Uani 1 1 d . . . . .
C14B C 0.7990(3) 0.7731(3) 0.8067(4) 0.0341(16) Uani 1 1 d . . . . .
C15B C 0.7746(3) 0.7336(3) 0.7508(4) 0.0328(16) Uani 1 1 d . . . . .
C16B C 0.7346(3) 0.7538(3) 0.6891(3) 0.0301(15) Uani 1 1 d . . . . .
C21B C 0.6506(2) 0.9006(3) 0.5928(3) 0.0280(15) Uani 1 1 d . . . . .
C22B C 0.6024(3) 0.9287(3) 0.5804(3) 0.0296(15) Uani 1 1 d . . . . .
C23B C 0.5941(3) 0.9894(3) 0.5667(3) 0.0340(16) Uani 1 1 d . . . . .
C24B C 0.6351(3) 1.0241(3) 0.5622(4) 0.0410(18) Uani 1 1 d . . . . .
C25B C 0.6833(3) 0.9982(3) 0.5726(4) 0.0378(17) Uani 1 1 d . . . . .
C26B C 0.6897(3) 0.9372(3) 0.5861(3) 0.0298(15) Uani 1 1 d . . . . .
C31B C 0.6160(2) 0.7906(3) 0.6220(3) 0.0232(14) Uani 1 1 d . . . . .
C32B C 0.5908(2) 0.7389(3) 0.5878(3) 0.0254(14) Uani 1 1 d . . . . .
C33B C 0.5524(2) 0.7096(2) 0.6078(3) 0.0259(14) Uani 1 1 d . . . . .
C34B C 0.5377(2) 0.7305(3) 0.6638(4) 0.0301(15) Uani 1 1 d . . . . .
C35B C 0.5619(3) 0.7805(3) 0.7001(3) 0.0263(15) Uani 1 1 d . . . . .
C36B C 0.6002(2) 0.8078(3) 0.6789(3) 0.0273(15) Uani 1 1 d . . . . .
C41B C 0.6686(2) 0.8088(3) 0.5249(3) 0.0265(14) Uani 1 1 d . . . . .
C42B C 0.7142(2) 0.7923(3) 0.5118(3) 0.0292(15) Uani 1 1 d . . . . .
C43B C 0.7151(3) 0.7797(3) 0.4422(4) 0.0334(16) Uani 1 1 d . . . . .
C44B C 0.6694(3) 0.7848(3) 0.3821(3) 0.0324(16) Uani 1 1 d . . . . .
C45B C 0.6235(3) 0.8033(3) 0.3911(4) 0.0319(16) Uani 1 1 d . . . . .
C46B C 0.6243(3) 0.8151(3) 0.4617(3) 0.0276(15) Uani 1 1 d . . . . .
B1 B 0.6629(3) 0.8281(3) 0.6033(4) 0.0278(17) Uani 1 1 d . . . . .
F52B F 0.37639(14) 0.78030(14) 0.19752(18) 0.0330(9) Uani 1 1 d . . . . .
F53B F 0.45513(15) 0.81641(15) 0.3171(2) 0.0376(9) Uani 1 1 d . . . . .
F54B F 0.50825(15) 0.73671(16) 0.4239(2) 0.0425(10) Uani 1 1 d . . . . .
F55B F 0.47868(16) 0.62069(16) 0.4075(2) 0.0464(10) Uani 1 1 d . . . . .
F56B F 0.40271(15) 0.58244(14) 0.28789(19) 0.0358(9) Uani 1 1 d . . . . .
F62B F 0.41291(15) 0.57932(16) 0.1505(2) 0.0400(9) Uani 1 1 d . . . . .
F63B F 0.39938(17) 0.46526(18) 0.1107(2) 0.0512(11) Uani 1 1 d . . . . .
F64B F 0.30103(17) 0.41379(16) 0.0762(2) 0.0501(11) Uani 1 1 d . . . . .
F65B F 0.21800(15) 0.47849(16) 0.0845(2) 0.0415(10) Uani 1 1 d . . . . .
F66B F 0.23013(14) 0.59081(14) 0.12461(19) 0.0333(9) Uani 1 1 d . . . . .
F72B F 0.26556(15) 0.77697(15) 0.10258(19) 0.0370(9) Uani 1 1 d . . . . .
F73B F 0.19550(16) 0.82199(17) 0.1563(2) 0.0500(11) Uani 1 1 d . . . . .
F74B F 0.17169(15) 0.76593(18) 0.2643(2) 0.0460(10) Uani 1 1 d . . . . .
F75B F 0.22701(16) 0.66467(17) 0.3260(2) 0.0429(10) Uani 1 1 d . . . . .
F76B F 0.29832(14) 0.61916(14) 0.27473(18) 0.0316(8) Uani 1 1 d . . . . .
F82B F 0.43212(14) 0.70259(17) 0.1281(2) 0.0382(9) Uani 1 1 d . . . . .
F83B F 0.43413(16) 0.73108(18) -0.0024(2) 0.0469(10) Uani 1 1 d . . . . .
F84B F 0.34344(18) 0.73011(19) -0.1237(2) 0.0532(11) Uani 1 1 d . . . . .
F85B F 0.24904(17) 0.69957(18) -0.1087(2) 0.0477(11) Uani 1 1 d . . . . .
F86B F 0.24524(14) 0.67240(16) 0.02253(19) 0.0371(9) Uani 1 1 d . . . . .
C51B C 0.3856(2) 0.6789(3) 0.2335(3) 0.0249(14) Uani 1 1 d . . . . .
C52B C 0.4021(2) 0.7381(3) 0.2483(3) 0.0272(15) Uani 1 1 d . . . . .
C53B C 0.4421(3) 0.7582(3) 0.3093(3) 0.0294(15) Uani 1 1 d . . . . .
C54B C 0.4688(2) 0.7185(3) 0.3635(3) 0.0311(16) Uani 1 1 d . . . . .
C55B C 0.4540(3) 0.6600(3) 0.3533(4) 0.0331(16) Uani 1 1 d . . . . .
C56B C 0.4141(3) 0.6417(3) 0.2914(4) 0.0303(15) Uani 1 1 d . . . . .
C61B C 0.3232(2) 0.5915(3) 0.1425(3) 0.0258(14) Uani 1 1 d . . . . .
C62B C 0.3635(3) 0.5563(3) 0.1362(3) 0.0315(16) Uani 1 1 d . . . . .
C63B C 0.3573(3) 0.4971(3) 0.1149(3) 0.0358(17) Uani 1 1 d . . . . .
C64B C 0.3087(3) 0.4712(3) 0.0969(4) 0.0362(17) Uani 1 1 d . . . . .
C65B C 0.2665(3) 0.5039(3) 0.1007(3) 0.0310(16) Uani 1 1 d . . . . .
C66B C 0.2744(3) 0.5627(3) 0.1232(3) 0.0290(15) Uani 1 1 d . . . . .
C71B C 0.2850(2) 0.6936(2) 0.1843(3) 0.0247(14) Uani 1 1 d . . . . .
C72B C 0.2570(3) 0.7456(3) 0.1572(4) 0.0331(16) Uani 1 1 d . . . . .
C73B C 0.2201(3) 0.7701(3) 0.1836(4) 0.0359(17) Uani 1 1 d . . . . .
C74B C 0.2089(3) 0.7429(3) 0.2392(4) 0.0373(17) Uani 1 1 d . . . . .
C75B C 0.2359(3) 0.6914(3) 0.2703(3) 0.0327(16) Uani 1 1 d . . . . .
C76B C 0.2729(2) 0.6694(3) 0.2422(3) 0.0270(15) Uani 1 1 d . . . . .
C81B C 0.3378(3) 0.6880(3) 0.0837(3) 0.0274(15) Uani 1 1 d . . . . .
C82B C 0.3845(3) 0.7024(3) 0.0720(4) 0.0329(16) Uani 1 1 d . . . . .
C83B C 0.3872(3) 0.7166(3) 0.0031(4) 0.0353(17) Uani 1 1 d . . . . .
C84B C 0.3416(3) 0.7167(3) -0.0565(4) 0.0367(17) Uani 1 1 d . . . . .
C85B C 0.2946(3) 0.7017(3) -0.0495(4) 0.0369(17) Uani 1 1 d . . . . .
C86B C 0.2935(3) 0.6882(3) 0.0199(3) 0.0301(15) Uani 1 1 d . . . . .
B2 B 0.3333(3) 0.6634(3) 0.1610(4) 0.0285(17) Uani 1 1 d . . . . .
O1S O 0.7135(2) 0.5271(2) 0.6682(3) 0.0510(13) Uani 1 1 d . . . . .
C1S C 0.6629(4) 0.5930(4) 0.7184(6) 0.083(3) Uani 1 1 d . . . . .
H1SA H 0.6527 0.6184 0.6746 0.124 Uiso 1 1 calc GR . . . .
H1SB H 0.6959 0.6081 0.7551 0.124 Uiso 1 1 calc GR . . . .
H1SC H 0.6344 0.5932 0.7390 0.124 Uiso 1 1 calc GR . . . .
C2S C 0.6716(4) 0.5317(4) 0.6981(5) 0.058(2) Uani 1 1 d . . . . .
H2SA H 0.6805 0.5061 0.7422 0.070 Uiso 1 1 calc R . . . .
H2SB H 0.6379 0.5167 0.6614 0.070 Uiso 1 1 calc R . . . .
C3S C 0.7649(3) 0.5200(4) 0.7222(4) 0.053(2) Uani 1 1 d . . . . .
H3SA H 0.7654 0.4850 0.7533 0.064 Uiso 1 1 calc R . . . .
H3SB H 0.7744 0.5557 0.7541 0.064 Uiso 1 1 calc R . . . .
C4S C 0.8040(4) 0.5117(5) 0.6843(5) 0.085(3) Uani 1 1 d . . . . .
H4SA H 0.7935 0.4773 0.6513 0.128 Uiso 1 1 calc GR . . . .
H4SB H 0.8397 0.5049 0.7209 0.128 Uiso 1 1 calc GR . . . .
H4SC H 0.8047 0.5474 0.6556 0.128 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3514 1.0223
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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
O1 Co1 N1 171.4(2) . . ?
O1 Co1 N2 100.2(2) . . ?
O1 Co1 N3 90.6(2) . . ?
O1 Co1 N4 103.37(19) . . ?
N2 Co1 N1 82.0(2) . . ?
N2 Co1 N3 122.19(19) . . ?
N3 Co1 N1 81.2(2) . . ?
N4 Co1 N1 82.89(19) . . ?
N4 Co1 N2 115.7(2) . . ?
N4 Co1 N3 116.4(2) . . ?
C1 O1 Co1 138.1(4) . . ?
C4 N1 Co1 107.9(4) . . ?
C8 N1 Co1 108.2(4) . . ?
C8 N1 C4 111.1(5) . . ?
C8 N1 C12 111.3(5) . . ?
C12 N1 Co1 106.8(4) . . ?
C12 N1 C4 111.4(5) . . ?
C5 N2 Co1 107.1(4) . . ?
C5 N2 C6 108.9(5) . . ?
C6 N2 Co1 111.1(4) . . ?
C7 N2 Co1 111.6(4) . . ?
C7 N2 C5 110.6(5) . . ?
C7 N2 C6 107.5(5) . . ?
C9 N3 Co1 108.1(4) . . ?
C9 N3 C10 109.9(5) . . ?
C9 N3 C11 111.2(5) . . ?
C10 N3 Co1 115.6(4) . . ?
C10 N3 C11 106.3(5) . . ?
C11 N3 Co1 105.6(4) . . ?
C13 N4 Co1 107.1(4) . . ?
C13 N4 C14 108.8(5) . . ?
C13 N4 C15 111.2(5) . . ?
C14 N4 Co1 115.2(4) . . ?
C14 N4 C15 107.4(5) . . ?
C15 N4 Co1 107.3(4) . . ?
O1 C1 C2 118.8(6) . . ?
O1 C1 C3 122.8(7) . . ?
C3 C1 C2 118.4(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(6) 3_666 . ?
C3 C2 H2 119.7 3_666 . ?
C1 C3 H3 119.5 . . ?
C2 C3 C1 121.1(7) 3_666 . ?
C2 C3 H3 119.5 3_666 . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C5 109.6(6) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 110.4(5) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.1(6) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C8 111.3(6) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.4(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N4 C13 C12 111.4(5) . . ?
N4 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Co2 N5 174.2(4) . . ?
O2 Co2 N6 102.7(4) . . ?
O2 Co2 N7 94.8(12) . . ?
O2 Co2 N8 95.2(4) . . ?
O2 Co2 N5A 170.3(4) . . ?
O2 Co2 N6A 96.6(5) . . ?
O2 Co2 N7A 93.0(14) . . ?
O2 Co2 N8A 108.3(5) . . ?
N5 Co2 N7 82.3(13) . . ?
N5 Co2 N8 81.7(5) . . ?
N6 Co2 N5 83.1(5) . . ?
N6 Co2 N7 123.6(12) . . ?
N6 Co2 N8 116.0(6) . . ?
N7 Co2 N8 115.2(11) . . ?
N6A Co2 N5A 79.4(7) . . ?
N7A Co2 N5A 80.2(15) . . ?
N7A Co2 N6A 109.2(13) . . ?
N8A Co2 N5A 81.2(6) . . ?
N8A Co2 N6A 121.6(7) . . ?
N8A Co2 N7A 120.8(13) . . ?
C16 O2 Co2 143.6(4) . . ?
O2 C16 C17 120.2(6) . . ?
O2 C16 C18 122.4(6) . . ?
C18 C16 C17 117.3(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(6) 3_565 . ?
C18 C17 H17 119.5 3_565 . ?
C16 C18 H18 119.2 . . ?
C17 C18 C16 121.7(6) 3_565 . ?
C17 C18 H18 119.2 3_565 . ?
C19 N5 Co2 109.1(9) . . ?
C19 N5 C23 111.2(16) . . ?
C19 N5 C27 109.8(13) . . ?
C23 N5 Co2 106.5(15) . . ?
C27 N5 Co2 109.6(9) . . ?
C27 N5 C23 110.6(17) . . ?
C20 N6 Co2 107.4(11) . . ?
C20 N6 C21 110.0(14) . . ?
C21 N6 Co2 109.0(10) . . ?
C22 N6 Co2 114.2(10) . . ?
C22 N6 C20 109.7(14) . . ?
C22 N6 C21 106.5(12) . . ?
C24 N7 Co2 110.8(19) . . ?
C24 N7 C25 110(3) . . ?
C24 N7 C26 119(2) . . ?
C25 N7 Co2 97.5(14) . . ?
C26 N7 Co2 114(2) . . ?
C26 N7 C25 103(2) . . ?
C28 N8 Co2 107.2(10) . . ?
C28 N8 C29 109.6(14) . . ?
C29 N8 Co2 107.0(11) . . ?
C30 N8 Co2 117.4(11) . . ?
C30 N8 C28 108.4(12) . . ?
C30 N8 C29 107.1(13) . . ?
N5 C19 H19A 109.9 . . ?
N5 C19 H19B 109.9 . . ?
N5 C19 C20 109.0(13) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N6 C20 C19 109.3(15) . . ?
N6 C20 H20A 109.8 . . ?
N6 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.7 . . ?
N5 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 N5 110(2) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N7 C24 C23 113.2(19) . . ?
N7 C24 H24A 108.9 . . ?
N7 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.7 . . ?
N5 C27 H27B 109.7 . . ?
N5 C27 C28 109.9(11) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N8 C28 C27 110.5(12) . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19A N5A Co2 108.1(11) . . ?
C23A N5A Co2 108.7(19) . . ?
C23A N5A C19A 114(2) . . ?
C23A N5A C27A 112(2) . . ?
C27A N5A Co2 104.9(11) . . ?
C27A N5A C19A 109.3(14) . . ?
C20A N6A Co2 108.5(14) . . ?
C20A N6A C22A 108.3(19) . . ?
C21A N6A Co2 110.4(12) . . ?
C21A N6A C20A 110.5(17) . . ?
C21A N6A C22A 109.9(17) . . ?
C22A N6A Co2 109.1(13) . . ?
C24A N7A Co2 111(2) . . ?
C24A N7A C26A 98(2) . . ?
C25A N7A Co2 124(2) . . ?
C25A N7A C24A 110(2) . . ?
C25A N7A C26A 105(2) . . ?
C26A N7A Co2 105.8(18) . . ?
C28A N8A Co2 110.7(12) . . ?
C28A N8A C29A 110.1(16) . . ?
C28A N8A C30A 110.4(17) . . ?
C29A N8A Co2 111.8(14) . . ?
C29A N8A C30A 107.8(15) . . ?
C30A N8A Co2 105.8(12) . . ?
N5A C19A H19C 109.3 . . ?
N5A C19A H19D 109.3 . . ?
H19C C19A H19D 107.9 . . ?
C20A C19A N5A 111.8(16) . . ?
C20A C19A H19C 109.3 . . ?
C20A C19A H19D 109.3 . . ?
N6A C20A H20C 109.2 . . ?
N6A C20A H20D 109.2 . . ?
C19A C20A N6A 112(2) . . ?
C19A C20A H20C 109.2 . . ?
C19A C20A H20D 109.2 . . ?
H20C C20A H20D 107.9 . . ?
N6A C21A H21D 109.5 . . ?
N6A C21A H21E 109.5 . . ?
N6A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N6A C22A H22D 109.5 . . ?
N6A C22A H22E 109.5 . . ?
N6A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N5A C23A H23C 109.6 . . ?
N5A C23A H23D 109.6 . . ?
N5A C23A C24A 110(3) . . ?
H23C C23A H23D 108.1 . . ?
C24A C23A H23C 109.6 . . ?
C24A C23A H23D 109.6 . . ?
N7A C24A H24C 109.3 . . ?
N7A C24A H24D 109.3 . . ?
C23A C24A N7A 111(2) . . ?
C23A C24A H24C 109.3 . . ?
C23A C24A H24D 109.3 . . ?
H24C C24A H24D 108.0 . . ?
N7A C25A H25D 109.5 . . ?
N7A C25A H25E 109.5 . . ?
N7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N7A C26A H26D 109.5 . . ?
N7A C26A H26E 109.5 . . ?
N7A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N5A C27A H27C 109.9 . . ?
N5A C27A H27D 109.9 . . ?
N5A C27A C28A 109.1(14) . . ?
H27C C27A H27D 108.3 . . ?
C28A C27A H27C 109.9 . . ?
C28A C27A H27D 109.9 . . ?
N8A C28A C27A 111.9(13) . . ?
N8A C28A H28C 109.2 . . ?
N8A C28A H28D 109.2 . . ?
C27A C28A H28C 109.2 . . ?
C27A C28A H28D 109.2 . . ?
H28C C28A H28D 107.9 . . ?
N8A C29A H29D 109.5 . . ?
N8A C29A H29E 109.5 . . ?
N8A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N8A C30A H30D 109.5 . . ?
N8A C30A H30E 109.5 . . ?
N8A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C102 C101 C106 112.2(6) . . ?
C102 C101 B3 127.9(5) . . ?
C106 C101 B3 119.9(5) . . ?
F102 C102 C101 120.4(6) . . ?
F102 C102 C103 115.7(5) . . ?
C103 C102 C101 123.9(6) . . ?
F103 C103 C102 120.0(6) . . ?
F103 C103 C104 119.5(6) . . ?
C104 C103 C102 120.5(6) . . ?
F104 C104 C103 121.0(6) . . ?
F104 C104 C105 120.1(6) . . ?
C103 C104 C105 118.9(6) . . ?
F105 C105 C104 120.1(6) . . ?
F105 C105 C106 121.0(6) . . ?
C106 C105 C104 118.9(6) . . ?
F106 C106 C101 118.5(6) . . ?
F106 C106 C105 115.9(5) . . ?
C105 C106 C101 125.6(6) . . ?
C112 C111 B3 118.7(5) . . ?
C116 C111 C112 112.9(6) . . ?
C116 C111 B3 128.4(6) . . ?
F112 C112 C111 119.2(5) . . ?
F112 C112 C113 116.5(6) . . ?
C113 C112 C111 124.3(6) . . ?
F113 C113 C112 120.5(6) . . ?
C114 C113 F113 119.6(6) . . ?
C114 C113 C112 120.0(6) . . ?
F114 C114 C115 119.5(6) . . ?
C113 C114 F114 121.7(6) . . ?
C113 C114 C115 118.8(6) . . ?
F115 C115 C114 119.9(6) . . ?
F115 C115 C116 120.6(6) . . ?
C116 C115 C114 119.5(6) . . ?
F116 C116 C111 121.0(6) . . ?
F116 C116 C115 114.5(5) . . ?
C115 C116 C111 124.5(6) . . ?
C122 C121 B3 121.1(6) . . ?
C126 C121 C122 112.7(6) . . ?
C126 C121 B3 126.0(6) . . ?
F122 C122 C121 119.0(6) . . ?
F122 C122 C123 115.1(7) . . ?
C123 C122 C121 125.9(7) . . ?
F123 C123 C122 123.0(7) . . ?
F123 C123 C124 119.8(7) . . ?
C122 C123 C124 117.1(8) . . ?
F124 C124 C123 118.9(9) . . ?
C125 C124 F124 120.4(8) . . ?
C125 C124 C123 120.7(7) . . ?
F125 C125 C126 119.9(9) . . ?
C124 C125 F125 121.3(7) . . ?
C124 C125 C126 118.8(8) . . ?
F126 C126 C121 120.4(6) . . ?
F126 C126 C125 115.0(7) . . ?
C121 C126 C125 124.5(8) . . ?
C92B C91B C96B 111.7(5) . . ?
C92B C91B B3 128.9(5) . . ?
C96B C91B B3 119.1(5) . . ?
F92B C92B C91B 120.4(5) . . ?
F92B C92B C93B 114.7(5) . . ?
C93B C92B C91B 124.9(6) . . ?
F93B C93B C92B 120.1(6) . . ?
F93B C93B C94B 121.0(6) . . ?
C94B C93B C92B 118.9(6) . . ?
F94B C94B C93B 119.8(6) . . ?
F94B C94B C95B 120.2(6) . . ?
C95B C94B C93B 119.9(6) . . ?
F95B C95B C94B 119.8(5) . . ?
F95B C95B C96B 121.6(6) . . ?
C94B C95B C96B 118.6(6) . . ?
F96B C96B C91B 118.6(5) . . ?
F96B C96B C95B 115.6(5) . . ?
C95B C96B C91B 125.8(6) . . ?
C101 B3 C111 102.4(5) . . ?
C101 B3 C91B 114.3(5) . . ?
C121 B3 C101 112.3(5) . . ?
C121 B3 C111 113.3(5) . . ?
C121 B3 C91B 102.5(5) . . ?
C91B B3 C111 112.5(5) . . ?
C12B C11B B1 127.5(6) . . ?
C16B C11B C12B 112.0(6) . . ?
C16B C11B B1 120.2(6) . . ?
F12B C12B C11B 120.6(6) . . ?
F12B C12B C13B 114.7(5) . . ?
C13B C12B C11B 124.8(6) . . ?
F13B C13B C12B 119.9(6) . . ?
F13B C13B C14B 120.5(6) . . ?
C14B C13B C12B 119.6(6) . . ?
F14B C14B C13B 120.3(6) . . ?
F14B C14B C15B 120.7(6) . . ?
C13B C14B C15B 119.1(6) . . ?
F15B C15B C14B 119.6(6) . . ?
F15B C15B C16B 121.4(6) . . ?
C16B C15B C14B 118.9(6) . . ?
F16B C16B C11B 118.5(5) . . ?
F16B C16B C15B 115.8(6) . . ?
C15B C16B C11B 125.7(6) . . ?
C22B C21B B1 127.3(5) . . ?
C26B C21B C22B 113.8(6) . . ?
C26B C21B B1 118.4(6) . . ?
F22B C22B C21B 122.0(6) . . ?
F22B C22B C23B 114.0(6) . . ?
C21B C22B C23B 124.0(6) . . ?
F23B C23B C22B 120.7(6) . . ?
F23B C23B C24B 119.8(6) . . ?
C24B C23B C22B 119.4(6) . . ?
F24B C24B C23B 120.3(7) . . ?
F24B C24B C25B 120.8(6) . . ?
C25B C24B C23B 118.9(6) . . ?
F25B C25B C24B 120.0(6) . . ?
F25B C25B C26B 120.3(6) . . ?
C24B C25B C26B 119.6(6) . . ?
F26B C26B C21B 120.3(6) . . ?
F26B C26B C25B 115.5(6) . . ?
C21B C26B C25B 124.1(6) . . ?
C32B C31B B1 126.7(5) . . ?
C36B C31B C32B 112.8(5) . . ?
C36B C31B B1 120.4(5) . . ?
F32B C32B C31B 121.3(5) . . ?
F32B C32B C33B 115.6(5) . . ?
C33B C32B C31B 123.1(5) . . ?
F33B C33B C32B 119.8(5) . . ?
F33B C33B C34B 119.6(5) . . ?
C34B C33B C32B 120.6(5) . . ?
F34B C34B C33B 119.8(5) . . ?
F34B C34B C35B 121.5(6) . . ?
C35B C34B C33B 118.6(6) . . ?
F35B C35B C34B 120.2(5) . . ?
F35B C35B C36B 121.0(5) . . ?
C34B C35B C36B 118.8(6) . . ?
F36B C36B C31B 118.5(5) . . ?
F36B C36B C35B 115.5(5) . . ?
C31B C36B C35B 126.0(6) . . ?
C42B C41B C46B 113.7(6) . . ?
C42B C41B B1 128.2(6) . . ?
C46B C41B B1 117.8(5) . . ?
F42B C42B C41B 120.7(6) . . ?
F42B C42B C43B 115.8(6) . . ?
C41B C42B C43B 123.5(6) . . ?
F43B C43B C42B 120.3(6) . . ?
F43B C43B C44B 119.8(6) . . ?
C44B C43B C42B 119.9(6) . . ?
F44B C44B C43B 119.7(6) . . ?
F44B C44B C45B 120.9(6) . . ?
C45B C44B C43B 119.4(6) . . ?
F45B C45B C44B 120.1(6) . . ?
F45B C45B C46B 120.9(6) . . ?
C44B C45B C46B 119.0(6) . . ?
F46B C46B C41B 120.0(5) . . ?
F46B C46B C45B 115.5(6) . . ?
C41B C46B C45B 124.5(6) . . ?
C21B B1 C11B 113.3(5) . . ?
C31B B1 C11B 100.5(5) . . ?
C31B B1 C21B 113.1(5) . . ?
C41B B1 C11B 114.2(5) . . ?
C41B B1 C21B 103.0(5) . . ?
C41B B1 C31B 113.2(5) . . ?
C52B C51B B2 119.5(5) . . ?
C56B C51B C52B 111.2(5) . . ?
C56B C51B B2 128.8(5) . . ?
F52B C52B C51B 118.0(5) . . ?
C53B C52B F52B 116.0(5) . . ?
C53B C52B C51B 126.0(6) . . ?
F53B C53B C52B 120.9(6) . . ?
F53B C53B C54B 119.9(6) . . ?
C52B C53B C54B 119.2(6) . . ?
F54B C54B C53B 120.8(6) . . ?
F54B C54B C55B 121.4(6) . . ?
C55B C54B C53B 117.8(6) . . ?
F55B C55B C54B 118.5(6) . . ?
F55B C55B C56B 120.3(6) . . ?
C56B C55B C54B 121.1(6) . . ?
F56B C56B C51B 119.8(6) . . ?
C55B C56B F56B 115.6(5) . . ?
C55B C56B C51B 124.6(6) . . ?
C62B C61B C66B 113.6(6) . . ?
C62B C61B B2 120.4(6) . . ?
C66B C61B B2 125.6(6) . . ?
F62B C62B C61B 120.1(6) . . ?
F62B C62B C63B 115.6(6) . . ?
C61B C62B C63B 124.3(6) . . ?
F63B C63B C62B 120.7(6) . . ?
C64B C63B F63B 119.8(6) . . ?
C64B C63B C62B 119.4(6) . . ?
F64B C64B C63B 121.3(6) . . ?
F64B C64B C65B 119.3(6) . . ?
C63B C64B C65B 119.3(6) . . ?
F65B C65B C64B 120.1(6) . . ?
F65B C65B C66B 120.4(6) . . ?
C64B C65B C66B 119.4(6) . . ?
F66B C66B C61B 121.6(5) . . ?
F66B C66B C65B 114.5(6) . . ?
C65B C66B C61B 123.9(6) . . ?
C72B C71B B2 127.5(6) . . ?
C76B C71B C72B 112.9(6) . . ?
C76B C71B B2 119.2(5) . . ?
F72B C72B C71B 121.2(6) . . ?
F72B C72B C73B 115.1(6) . . ?
C73B C72B C71B 123.7(6) . . ?
F73B C73B C72B 120.7(6) . . ?
F73B C73B C74B 119.0(6) . . ?
C74B C73B C72B 120.3(6) . . ?
F74B C74B C73B 120.6(6) . . ?
F74B C74B C75B 119.8(6) . . ?
C73B C74B C75B 119.6(6) . . ?
F75B C75B C74B 121.2(6) . . ?
F75B C75B C76B 121.3(6) . . ?
C76B C75B C74B 117.4(6) . . ?
F76B C76B C71B 118.9(5) . . ?
F76B C76B C75B 115.1(5) . . ?
C75B C76B C71B 126.0(6) . . ?
C82B C81B B2 126.0(6) . . ?
C86B C81B C82B 112.9(6) . . ?
C86B C81B B2 120.5(6) . . ?
F82B C82B C81B 121.1(6) . . ?
F82B C82B C83B 114.8(6) . . ?
C81B C82B C83B 124.1(6) . . ?
F83B C83B C82B 119.7(6) . . ?
F83B C83B C84B 121.3(6) . . ?
C84B C83B C82B 118.9(6) . . ?
C83B C84B F84B 119.7(6) . . ?
C85B C84B F84B 120.0(6) . . ?
C85B C84B C83B 120.2(6) . . ?
F85B C85B C84B 121.0(6) . . ?
F85B C85B C86B 119.8(6) . . ?
C84B C85B C86B 119.2(6) . . ?
F86B C86B C81B 119.4(6) . . ?
F86B C86B C85B 115.9(6) . . ?
C81B C86B C85B 124.6(6) . . ?
C51B B2 C61B 114.9(5) . . ?
C51B B2 C71B 100.9(5) . . ?
C51B B2 C81B 113.6(5) . . ?
C61B B2 C71B 112.0(5) . . ?
C81B B2 C61B 100.9(5) . . ?
C81B B2 C71B 115.2(5) . . ?
C3S O1S C2S 113.7(6) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 113.3(7) . . ?
O1S C2S H2SA 108.9 . . ?
O1S C2S H2SB 108.9 . . ?
C1S C2S H2SA 108.9 . . ?
C1S C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?
O1S C3S H3SA 110.0 . . ?
O1S C3S H3SB 110.0 . . ?
O1S C3S C4S 108.4(7) . . ?
H3SA C3S H3SB 108.4 . . ?
C4S C3S H3SA 110.0 . . ?
C4S C3S H3SB 110.0 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
Co1 O1 1.922(5) . ?
Co1 N1 2.176(5) . ?
Co1 N2 2.138(5) . ?
Co1 N3 2.158(6) . ?
Co1 N4 2.131(5) . ?
O1 C1 1.288(7) . ?
N1 C4 1.497(8) . ?
N1 C8 1.480(8) . ?
N1 C12 1.481(8) . ?
N2 C5 1.484(8) . ?
N2 C6 1.486(8) . ?
N2 C7 1.481(8) . ?
N3 C9 1.477(8) . ?
N3 C10 1.480(8) . ?
N3 C11 1.490(8) . ?
N4 C13 1.474(8) . ?
N4 C14 1.479(8) . ?
N4 C15 1.485(8) . ?
C1 C2 1.436(10) . ?
C1 C3 1.386(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(10) 3_666 ?
C3 C2 1.362(10) 3_666 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.506(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.495(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Co2 O2 1.937(4) . ?
Co2 N5 2.120(16) . ?
Co2 N6 2.089(18) . ?
Co2 N7 2.137(11) . ?
Co2 N8 2.202(18) . ?
Co2 N5A 2.286(19) . ?
Co2 N6A 2.19(2) . ?
Co2 N7A 2.130(13) . ?
Co2 N8A 2.06(2) . ?
O2 C16 1.284(8) . ?
C16 C17 1.429(9) . ?
C16 C18 1.414(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(9) 3_565 ?
C18 C17 1.359(9) 3_565 ?
C18 H18 0.9500 . ?
N5 C19 1.465(19) . ?
N5 C23 1.53(3) . ?
N5 C27 1.504(19) . ?
N6 C20 1.51(2) . ?
N6 C21 1.509(18) . ?
N6 C22 1.481(18) . ?
N7 C24 1.37(4) . ?
N7 C25 1.60(4) . ?
N7 C26 1.45(4) . ?
N8 C28 1.492(19) . ?
N8 C29 1.51(2) . ?
N8 C30 1.472(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.52(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
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 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.51(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N5A C19A 1.49(2) . ?
N5A C23A 1.45(4) . ?
N5A C27A 1.47(2) . ?
N6A C20A 1.49(3) . ?
N6A C21A 1.46(2) . ?
N6A C22A 1.50(2) . ?
N7A C24A 1.57(5) . ?
N7A C25A 1.39(4) . ?
N7A C26A 1.62(4) . ?
N8A C28A 1.47(3) . ?
N8A C29A 1.47(2) . ?
N8A C30A 1.51(2) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.49(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.52(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.51(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F102 C102 1.347(7) . ?
F103 C103 1.351(7) . ?
F104 C104 1.347(7) . ?
F105 C105 1.347(7) . ?
F106 C106 1.367(7) . ?
F112 C112 1.352(7) . ?
F113 C113 1.355(7) . ?
F114 C114 1.355(7) . ?
F115 C115 1.357(7) . ?
F116 C116 1.366(7) . ?
F122 C122 1.359(8) . ?
F123 C123 1.338(9) . ?
F124 C124 1.364(9) . ?
F125 C125 1.350(9) . ?
F126 C126 1.357(9) . ?
F92B C92B 1.364(7) . ?
F93B C93B 1.339(7) . ?
F94B C94B 1.357(7) . ?
F95B C95B 1.346(7) . ?
F96B C96B 1.358(7) . ?
C101 C102 1.389(9) . ?
C101 C106 1.400(9) . ?
C101 B3 1.646(10) . ?
C102 C103 1.387(9) . ?
C103 C104 1.359(9) . ?
C104 C105 1.376(9) . ?
C105 C106 1.369(9) . ?
C111 C112 1.392(9) . ?
C111 C116 1.377(9) . ?
C111 B3 1.675(9) . ?
C112 C113 1.376(9) . ?
C113 C114 1.351(9) . ?
C114 C115 1.378(9) . ?
C115 C116 1.376(9) . ?
C121 C122 1.383(10) . ?
C121 C126 1.381(9) . ?
C121 B3 1.642(10) . ?
C122 C123 1.371(10) . ?
C123 C124 1.393(12) . ?
C124 C125 1.347(12) . ?
C125 C126 1.389(11) . ?
C91B C92B 1.386(8) . ?
C91B C96B 1.393(9) . ?
C91B B3 1.649(9) . ?
C92B C93B 1.378(9) . ?
C93B C94B 1.366(9) . ?
C94B C95B 1.360(9) . ?
C95B C96B 1.367(9) . ?
F12B C12B 1.371(7) . ?
F13B C13B 1.354(7) . ?
F14B C14B 1.349(7) . ?
F15B C15B 1.344(7) . ?
F16B C16B 1.357(7) . ?
F22B C22B 1.352(7) . ?
F23B C23B 1.337(7) . ?
F24B C24B 1.347(7) . ?
F25B C25B 1.354(7) . ?
F26B C26B 1.352(7) . ?
F32B C32B 1.353(7) . ?
F33B C33B 1.355(7) . ?
F34B C34B 1.349(7) . ?
F35B C35B 1.350(7) . ?
F36B C36B 1.369(7) . ?
F42B C42B 1.356(7) . ?
F43B C43B 1.347(7) . ?
F44B C44B 1.344(7) . ?
F45B C45B 1.350(7) . ?
F46B C46B 1.352(7) . ?
C11B C12B 1.395(9) . ?
C11B C16B 1.386(9) . ?
C11B B1 1.661(9) . ?
C12B C13B 1.380(9) . ?
C13B C14B 1.363(9) . ?
C14B C15B 1.376(9) . ?
C15B C16B 1.374(9) . ?
C21B C22B 1.379(9) . ?
C21B C26B 1.373(9) . ?
C21B B1 1.660(9) . ?
C22B C23B 1.392(9) . ?
C23B C24B 1.373(10) . ?
C24B C25B 1.363(10) . ?
C25B C26B 1.395(9) . ?
C31B C32B 1.390(8) . ?
C31B C36B 1.371(8) . ?
C31B B1 1.655(9) . ?
C32B C33B 1.386(8) . ?
C33B C34B 1.365(9) . ?
C34B C35B 1.362(9) . ?
C35B C36B 1.376(9) . ?
C41B C42B 1.381(9) . ?
C41B C46B 1.382(9) . ?
C41B B1 1.644(9) . ?
C42B C43B 1.390(9) . ?
C43B C44B 1.366(9) . ?
C44B C45B 1.363(9) . ?
C45B C46B 1.389(9) . ?
F52B C52B 1.367(7) . ?
F53B C53B 1.349(7) . ?
F54B C54B 1.337(7) . ?
F55B C55B 1.356(7) . ?
F56B C56B 1.362(7) . ?
F62B C62B 1.355(7) . ?
F63B C63B 1.360(7) . ?
F64B C64B 1.346(7) . ?
F65B C65B 1.349(7) . ?
F66B C66B 1.352(7) . ?
F72B C72B 1.358(7) . ?
F73B C73B 1.354(7) . ?
F74B C74B 1.356(7) . ?
F75B C75B 1.329(7) . ?
F76B C76B 1.355(7) . ?
F82B C82B 1.353(7) . ?
F83B C83B 1.337(7) . ?
F84B C84B 1.360(7) . ?
F85B C85B 1.350(8) . ?
F86B C86B 1.358(7) . ?
C51B C52B 1.399(8) . ?
C51B C56B 1.394(9) . ?
C51B B2 1.635(9) . ?
C52B C53B 1.363(9) . ?
C53B C54B 1.374(9) . ?
C54B C55B 1.367(9) . ?
C55B C56B 1.360(9) . ?
C61B C62B 1.376(9) . ?
C61B C66B 1.383(9) . ?
C61B B2 1.657(9) . ?
C62B C63B 1.385(9) . ?
C63B C64B 1.356(10) . ?
C64B C65B 1.370(9) . ?
C65B C66B 1.383(9) . ?
C71B C72B 1.389(9) . ?
C71B C76B 1.386(8) . ?
C71B B2 1.658(9) . ?
C72B C73B 1.378(9) . ?
C73B C74B 1.362(10) . ?
C74B C75B 1.386(9) . ?
C75B C76B 1.380(9) . ?
C81B C82B 1.386(9) . ?
C81B C86B 1.380(9) . ?
C81B B2 1.644(9) . ?
C82B C83B 1.403(9) . ?
C83B C84B 1.353(10) . ?
C84B C85B 1.353(10) . ?
C85B C86B 1.393(9) . ?
O1S C2S 1.437(9) . ?
O1S C3S 1.415(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.473(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.488(12) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
