#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:52:10 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/54/4515452.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_4515452
loop_
_publ_author_name
'Brunet, Gabriel'
'Robeyns, Koen'
'Huynh, Racheal P. S.'
'Lin, Jian-Bin'
'Collins, Sean P.'
'Facey, Glenn A.'
'Shimizu, George K. H.'
'Woo, Tom K.'
'Murugesu, Muralee'
_publ_section_title
;
 Design Strategy for the Controlled Generation of Cationic Frameworks and
 Ensuing Anion-Exchange Capabilities.
;
_journal_issue                   3
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              3181
_journal_page_last               3188
_journal_paper_doi               10.1021/acsami.8b15946
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C63 H42 Co3 N15 O7, B F4'
_chemical_formula_sum            'C63 H42 B Co3 F4 N15 O7'
_chemical_formula_weight         1384.71
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.7599(5)
_cell_length_b                   16.7599(5)
_cell_length_c                   29.0651(9)
_cell_measurement_reflns_used    19301
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.3300
_cell_measurement_theta_min      1.9720
_cell_volume                     7070.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         1.568
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0501
_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)+(0.0683P)²+0.8369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4303
_reflns_number_total             4743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mm924_kr.cif
_cod_data_source_block           mm924
_cod_original_cell_volume        7070.4(5)
_cod_database_code               4515452
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.26398(2) 0.73602(2) 0.28225(7) 0.01719(19) Uani 1 2 d S TU P . .
O2 O 0.3333 0.6667 0.2874(2) 0.0042(11) Uani 1 6 d S TU P A .
N3 N 0.19245(12) 0.80755(12) 0.2829(3) 0.0320(9) Uani 1 2 d S TU P A .
C4 C 0.2359(3) 0.9003(2) 0.2868(3) 0.0465(12) Uani 1 1 d . U . . .
H4 H 0.3012 0.9328 0.2890 0.056 Uiso 1 1 calc R U . A .
C5 C 0.1912(3) 0.9506(2) 0.2875(3) 0.0479(15) Uani 1 1 d . U . . .
H5 H 0.2230 1.0142 0.2953 0.058 Uiso 1 1 calc R U . . .
C6 C 0.09596(16) 0.90404(16) 0.2763(3) 0.0326(15) Uani 1 2 d S TU P . .
C7 C 0.04489(18) 0.95511(18) 0.2759(3) 0.0335(17) Uani 1 2 d S TU P . .
N8 N -0.04764(14) 0.9047(3) 0.2851(4) 0.0475(13) Uani 1 2 d S TU P . .
C9 C 0.4185(4) 0.8369(9) 0.3539(3) 0.0330(16) Uani 0.590(5) 2 d DS TU P A 1
O10 O 0.3379(9) 0.8058(11) 0.3386(4) 0.021(5) Uani 0.295(3) 1 d D U P A 1
O11 O 0.4797(12) 0.8231(15) 0.3359(5) 0.025(6) Uani 0.295(3) 1 d D U P A 1
C12 C 0.4361(4) 0.8723(7) 0.40327(18) 0.060(4) Uani 0.590(5) 2 d DGS TU P A 1
C13 C 0.3653(4) 0.8627(6) 0.4301(2) 0.072(6) Uani 0.295(3) 1 d DG U P A 1
H13 H 0.3035 0.8286 0.4193 0.087 Uiso 0.295(3) 1 calc R U P A 1
C14 C 0.3844(5) 0.9036(8) 0.4733(2) 0.029(4) Uani 0.295(3) 1 d DG U P A 1
H14 H 0.3361 0.9009 0.4916 0.035 Uiso 0.295(3) 1 calc R U P A 1
C15 C 0.4743(6) 0.9483(7) 0.4898(2) 0.077(3) Uani 0.590(5) 2 d DG TU P A 1
C16 C 0.5451(4) 0.9534(8) 0.4630(3) 0.064(7) Uani 0.295(3) 1 d DG U P A 1
H16 H 0.6066 0.9847 0.4742 0.076 Uiso 0.295(3) 1 calc R U P A 1
C17 C 0.5260(4) 0.9125(6) 0.4197(2) 0.022(3) Uani 0.295(3) 1 d DG U P A 1
H17 H 0.5732 0.9121 0.4018 0.027 Uiso 0.295(3) 1 calc R U P A 1
C18 C 0.4934(3) 0.9867(6) 0.53827(18) 0.061(3) Uani 0.590(5) 2 d DGS TU P A 1
C19 C 0.4706(7) 1.0578(5) 0.5482(2) 0.053(4) Uani 0.295(3) 1 d DG U P A 1
H19 H 0.4406 1.0746 0.5257 0.063 Uiso 0.295(3) 1 calc R U P A 1
C20 C 0.4929(9) 1.1013(7) 0.5908(3) 0.063(7) Uani 0.295(3) 1 d DG U P A 1
H20 H 0.4775 1.1474 0.5977 0.076 Uiso 0.295(3) 1 calc R U P A 1
C21 C 0.5380(7) 1.0771(7) 0.6235(2) 0.058(2) Uani 0.590(5) 2 d DG TU P A 1
C22 C 0.5608(6) 1.0102(6) 0.6135(2) 0.028(3) Uani 0.295(3) 1 d DG U P A 1
H22 H 0.5917 0.9940 0.6358 0.034 Uiso 0.295(3) 1 calc R U P A 1
C23 C 0.5385(6) 0.9667(4) 0.5709(2) 0.063(5) Uani 0.295(3) 1 d DG U P A 1
H23 H 0.5554 0.9216 0.5645 0.076 Uiso 0.295(3) 1 calc R U P A 1
N24 N 0.56230(18) 1.1246(4) 0.6675(2) 0.0216(18) Uani 0.590(5) 2 d DS TU P A 1
C25 C 0.6319(9) 1.1400(8) 0.6957(4) 0.026(4) Uani 0.295(3) 1 d D U P A 1
H25 H 0.6764 1.1232 0.6875 0.031 Uiso 0.295(3) 1 calc R U P A 1
N26 N 0.6351(14) 1.1793(10) 0.7351(5) 0.010(3) Uani 0.295(3) 1 d D U P A 1
N27 N 0.5554(13) 1.1865(9) 0.7298(4) 0.009(3) Uani 0.295(3) 1 d D U P A 1
C28 C 0.5118(11) 1.1553(10) 0.6907(4) 0.019(4) Uani 0.295(3) 1 d D U P A 1
H28 H 0.4573 1.1542 0.6807 0.023 Uiso 0.295(3) 1 calc R U P A 1
C9X C 0.5809(5) 1.1619(10) 0.7126(4) 0.0330(16) Uani 0.410(5) 2 d DS T P A 2
O10X O 0.6522(12) 1.1698(13) 0.7315(9) 0.021(5) Uani 0.205(3) 1 d D . P A 2
O11X O 0.5247(16) 1.1850(13) 0.7280(8) 0.025(6) Uani 0.205(3) 1 d D . P A 2
C12X C 0.5585(4) 1.1170(7) 0.6651(2) 0.060(4) Uani 0.410(5) 2 d DGS T P A 2
C13X C 0.6171(7) 1.0939(9) 0.6440(4) 0.072(6) Uani 0.205(3) 1 d DG . P A 2
H13X H 0.6697 1.1009 0.6599 0.087 Uiso 0.205(3) 1 calc R U P A 2
C14X C 0.5997(11) 1.0602(11) 0.5992(4) 0.029(4) Uani 0.205(3) 1 d DG . P A 2
H14X H 0.6431 1.0478 0.5846 0.035 Uiso 0.205(3) 1 calc R U P A 2
C15X C 0.5237(12) 1.0442(8) 0.5756(2) 0.077(3) Uani 0.410(5) 2 d DG T P A 2
C16X C 0.4650(10) 1.0766(11) 0.5967(4) 0.064(7) Uani 0.205(3) 1 d DG . P A 2
H16X H 0.4154 1.0744 0.5798 0.076 Uiso 0.205(3) 1 calc R U P A 2
C17X C 0.4824(7) 1.1103(9) 0.6415(4) 0.022(3) Uani 0.205(3) 1 d DG . P A 2
H17X H 0.4432 1.1286 0.6559 0.027 Uiso 0.205(3) 1 calc R U P A 2
C18X C 0.5047(4) 1.0094(8) 0.5268(2) 0.061(3) Uani 0.410(5) 2 d DGS T P A 2
C19X C 0.4285(7) 1.0023(9) 0.5025(4) 0.053(4) Uani 0.205(3) 1 d DG . P A 2
H19X H 0.3908 1.0238 0.5157 0.063 Uiso 0.205(3) 1 calc R U P A 2
C20X C 0.4097(10) 0.9631(10) 0.4589(4) 0.063(7) Uani 0.205(3) 1 d DG . P A 2
H20X H 0.3584 0.9572 0.4420 0.076 Uiso 0.205(3) 1 calc R U P A 2
C21X C 0.4671(13) 0.9319(5) 0.4395(2) 0.058(2) Uani 0.410(5) 2 d DG T P A 2
C22X C 0.5433(12) 0.9453(10) 0.4637(4) 0.028(3) Uani 0.205(3) 1 d DG . P A 2
H22X H 0.5838 0.9275 0.4504 0.034 Uiso 0.205(3) 1 calc R U P A 2
C23X C 0.5621(7) 0.9845(9) 0.5073(4) 0.063(5) Uani 0.205(3) 1 d DG . P A 2
H23X H 0.6154 0.9937 0.5235 0.076 Uiso 0.205(3) 1 calc R U P A 2
N24X N 0.4487(4) 0.8975(9) 0.3926(4) 0.0216(18) Uani 0.410(5) 2 d DS T P A 2
C25X C 0.3739(12) 0.8792(13) 0.3674(6) 0.026(4) Uani 0.205(3) 1 d D . P A 2
H25X H 0.3290 0.8932 0.3785 0.031 Uiso 0.205(3) 1 calc R U P A 2
N26X N 0.3662(11) 0.8416(10) 0.3272(5) 0.010(3) Uani 0.205(3) 1 d D . P A 2
N27X N 0.4458(9) 0.8319(10) 0.3301(5) 0.009(3) Uani 0.205(3) 1 d D . P A 2
C28X C 0.4941(13) 0.8628(13) 0.3679(6) 0.019(4) Uani 0.205(3) 1 d D . P A 2
H28X H 0.5483 0.8615 0.3762 0.023 Uiso 0.205(3) 1 calc R U P A 2
B41 B 0.3333 0.6667 0.536(2) 0.20(8) Uani 0.269(17) 6 d DS TU P . .
F42 F 0.3333 0.6667 0.485(2) 0.42(9) Uani 0.269(17) 6 d DS TU P . .
F43 F 0.2369(16) 0.6185(8) 0.554(2) 0.54(9) Uani 0.269(17) 2 d DS TU P . .
B41B B 0.3333 0.6667 0.0550(13) 0.28(6) Uani 0.731(17) 6 d DS TU P . .
F42B F 0.3333 0.6667 0.1062(15) 0.28(2) Uani 0.731(17) 6 d DS TU P . .
F43B F 0.4296(16) 0.7148(8) 0.0372(13) 0.49(3) Uani 0.731(17) 2 d DS TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O10 Co1 O10 72.6(10) . 7_665
O10 Co1 O2 84.9(5) . .
O10 Co1 O2 84.9(5) 7_665 .
O10 Co1 N26 165.3(7) . 10_454
O10 Co1 N26 94.8(6) 7_665 10_454
O2 Co1 N26 86.3(6) . 10_454
O10 Co1 N26 94.8(6) . 4_674
O10 Co1 N26 165.3(7) 7_665 4_674
O2 Co1 N26 86.3(6) . 4_674
N26 Co1 N26 96.4(8) 10_454 4_674
O2 Co1 O11X 94.6(7) . 5_454
O2 Co1 O11X 94.6(7) . 11_674
O11X Co1 O11X 78.8(12) 5_454 11_674
O10 Co1 N3 91.3(5) . .
O10 Co1 N3 91.3(5) 7_665 .
O2 Co1 N3 175.2(3) . .
N26 Co1 N3 96.8(6) 10_454 .
N26 Co1 N3 96.8(6) 4_674 .
O11X Co1 N3 89.1(7) 5_454 .
O11X Co1 N3 89.1(7) 11_674 .
O10 Co1 O11 7.3(9) . 8
O10 Co1 O11 78.3(5) 7_665 8
O2 Co1 O11 89.9(5) . 8
N26 Co1 O11 172.4(7) 10_454 8
N26 Co1 O11 89.9(7) 4_674 8
N3 Co1 O11 86.5(5) . 8
O10 Co1 O11 78.3(5) . 2_665
O10 Co1 O11 7.3(9) 7_665 2_665
O2 Co1 O11 89.9(5) . 2_665
N26 Co1 O11 89.9(7) 10_454 2_665
N26 Co1 O11 172.4(7) 4_674 2_665
N3 Co1 O11 86.5(5) . 2_665
O11 Co1 O11 83.5(11) 8 2_665
O2 Co1 O10X 97.1(6) . 10_454
O11X Co1 O10X 6.5(8) 5_454 10_454
O11X Co1 O10X 84.7(6) 11_674 10_454
N3 Co1 O10X 86.3(6) . 10_454
O2 Co1 O10X 97.1(6) . 4_674
O11X Co1 O10X 84.7(6) 5_454 4_674
O11X Co1 O10X 6.5(8) 11_674 4_674
N3 Co1 O10X 86.3(6) . 4_674
O10X Co1 O10X 90.4(12) 10_454 4_674
Co1 O2 Co1 119.46(5) 2_665 3_565
Co1 O2 Co1 119.46(5) 2_665 .
Co1 O2 Co1 119.46(5) 3_565 .
C4 N3 C4 115.3(4) . 7_665
C4 N3 Co1 122.0(2) . .
C4 N3 Co1 122.0(2) 7_665 .
N3 C4 C5 124.0(3) . .
N3 C4 H4 118.0 . .
C5 C4 H4 118.0 . .
C4 C5 C6 117.7(4) . .
C4 C5 H5 121.2 . .
C6 C5 H5 121.2 . .
C5 C6 C5 113.6(5) 7_665 .
C5 C6 C7 119.9(3) 7_665 .
C5 C6 C7 119.9(3) . .
N8 C7 N8 121.7(6) . 2_675
N8 C7 C6 116.4(3) . .
N8 C7 C6 116.4(3) 2_675 .
C7 N8 C7 110.8(6) . 3_465
O10 C9 O10 119.7(16) 8 .
O10 C9 O11 125.2(9) 8 8
O10 C9 O11 12.2(15) . 8
O10 C9 O11 12.2(15) 8 .
O10 C9 O11 125.2(9) . .
O11 C9 O11 127.9(16) 8 .
O10 C9 C12 116.9(8) 8 .
O10 C9 C12 116.9(8) . .
O11 C9 C12 116.0(8) 8 .
O11 C9 C12 116.0(8) . .
O11 O10 C9 86(4) 8 .
O11 O10 Co1 100(3) 8 .
C9 O10 Co1 137.8(11) . .
O10 O11 C9 81(4) 8 .
O10 O11 Co1 73(3) 8 3_565
C9 O11 Co1 131.1(13) . 3_565
C13 C12 C13 108.9(4) 8 .
C13 C12 C17 33.12(12) 8 .
C13 C12 C17 122.0(2) . .
C13 C12 C17 122.0(3) 8 8
C13 C12 C17 33.12(12) . 8
C17 C12 C17 114.2(8) . 8
C13 C12 C9 120.3(3) 8 .
C13 C12 C9 120.3(3) . .
C17 C12 C9 117.7(2) . .
C17 C12 C9 117.7(3) 8 .
C12 C13 C14 119.15(14) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 119.8 . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C15 C15 C16 34(10) 8 8
C15 C15 C14 35(10) 8 .
C16 C15 C14 32.7(2) 8 .
C15 C15 C16 146(10) 8 .
C16 C15 C16 111.4(3) 8 .
C14 C15 C16 120.2 . .
C15 C15 C14 144(10) 8 8
C16 C15 C14 120.2(3) 8 8
C14 C15 C14 108.9(4) . 8
C16 C15 C14 32.79(19) . 8
C15 C15 C18 90(10) 8 .
C16 C15 C18 120.1(8) 8 .
C14 C15 C18 119.4(4) . .
C16 C15 C18 120.3(4) . .
C14 C15 C18 119.6(8) 8 .
C17 C16 C15 119.9 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C12 118.5(2) . .
C16 C17 H17 120.8 . .
C12 C17 H17 120.8 . .
C23 C18 C19 63.5(3) 8 .
C23 C18 C23 85.9(3) 8 .
C19 C18 C23 118.1(3) . .
C23 C18 C19 118.1(5) 8 8
C19 C18 C19 84.7(5) . 8
C23 C18 C19 63.5(2) . 8
C23 C18 C15 125.0(6) 8 .
C19 C18 C15 116.6(5) . .
C23 C18 C15 124.9(7) . .
C19 C18 C15 116.5(5) 8 .
C23 C18 C15 124.9(7) 8 8
C19 C18 C15 116.5(4) . 8
C23 C18 C15 125.0(5) . 8
C19 C18 C15 116.6(5) 8 8
C15 C18 C15 0.1(6) . 8
C20 C19 C18 119.77(11) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 119.8 . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C22 85.3(5) 8 .
C22 C21 C20 64.6(3) 8 .
C22 C21 C20 120.21(7) . .
C22 C21 C20 120.2(4) 8 8
C22 C21 C20 64.0(3) . 8
C20 C21 C20 87.4(6) . 8
C22 C21 N24 121.8(8) 8 .
C22 C21 N24 120.9(4) . .
C20 C21 N24 118.9(5) . .
C20 C21 N24 118.0(10) 8 .
C21 C22 C23 120.03(10) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C18 122.1(4) . .
C22 C23 H23 119.0 . .
C18 C23 H23 119.0 . .
C25 N24 C25 101.3(14) . 8
C25 N24 C28 11.5(10) . 8
C25 N24 C28 105.5(7) 8 8
C25 N24 C28 105.5(7) . .
C25 N24 C28 11.5(10) 8 .
C28 N24 C28 107.5(14) 8 .
C25 N24 C21 128.5(8) . .
C25 N24 C21 127.7(9) 8 .
C28 N24 C21 126.5(9) 8 .
C28 N24 C21 125.7(7) . .
N26 C25 N24 116.5(14) . .
N26 C25 H25 121.8 . .
N24 C25 H25 121.8 . .
N27 N26 C25 74(7) 8 .
N27 N26 C28 68(7) 8 8
C25 N26 C28 11.3(9) . 8
N27 N26 N27 48(10) 8 .
C25 N26 N27 98.4(16) . .
C28 N26 N27 99.3(14) 8 .
N27 N26 N26 56(10) 8 8
C25 N26 N26 102.1(11) . 8
C28 N26 N26 104.3(12) 8 8
N27 N26 N26 7.6(10) . 8
N27 N26 Co1 116(7) 8 4_675
C25 N26 Co1 137.2(14) . 4_675
C28 N26 Co1 130.3(15) 8 4_675
N27 N26 Co1 119.6(13) . 4_675
N26 N26 Co1 118.0(6) 8 4_675
N26 N27 C25 96(8) 8 8
N26 N27 N27 124(10) 8 8
C25 N27 N27 108.5(12) 8 8
N26 N27 C28 103(8) 8 .
C25 N27 C28 12.1(10) 8 .
N27 N27 C28 111.0(9) 8 .
N26 N27 N26 117(10) 8 .
C25 N27 N26 111.1(15) 8 .
N27 N27 N26 7.6(10) 8 .
C28 N27 N26 115.1(15) . .
N26 N27 Co1 59(6) 8 6_665
C25 N27 Co1 131.1(16) 8 6_665
N27 N27 Co1 120.3(5) 8 6_665
C28 N27 Co1 126.8(13) . 6_665
N26 N27 Co1 117.6(12) . 6_665
N27 C28 N24 104.6(12) . .
N27 C28 H28 127.7 . .
N24 C28 H28 127.7 . .
O10X C9X O10X 127(3) . 8
O10X C9X O11X 128.7(12) . .
O10X C9X O11X 11.0(13) 8 .
O10X C9X O11X 11.0(13) . 8
O10X C9X O11X 128.7(12) 8 8
O11X C9X O11X 128(3) . 8
O10X C9X C12X 115.7(14) . .
O10X C9X C12X 115.7(14) 8 .
O11X C9X C12X 115.6(14) . .
O11X C9X C12X 115.6(14) 8 .
O11X O10X C9X 86(6) 8 .
O11X O10X Co1 72(9) 8 4_675
C9X O10X Co1 128.8(19) . 4_675
O10X O11X C9X 83(6) 8 .
O10X O11X Co1 102(9) 8 6_665
C9X O11X Co1 134(2) . 6_665
C13X C12X C13X 118.5(3) 8 .
C13X C12X C17X 10.37(8) 8 .
C13X C12X C17X 120.7(2) . .
C13X C12X C17X 120.7(3) 8 8
C13X C12X C17X 10.37(6) . 8
C17X C12X C17X 120.7(4) . 8
C13X C12X C9X 120.7(2) 8 .
C13X C12X C9X 120.7(4) . .
C17X C12X C9X 118.2(5) . .
C17X C12X C9X 118.2(5) 8 .
C14X C13X C12X 120.04(8) . .
C14X C13X H13X 120.0 . .
C12X C13X H13X 120.0 . .
C15X C14X C13X 122.9 . .
C15X C14X H14X 118.6 . .
C13X C14X H14X 118.6 . .
C15X C15X C14X 31(2) 8 8
C15X C15X C14X 148(2) 8 .
C14X C15X C14X 116.2(7) 8 .
C15X C15X C16X 32(4) 8 .
C14X C15X C16X 9.76(19) 8 .
C14X C15X C16X 116.8 . .
C15X C15X C18X 89(2) 8 .
C14X C15X C18X 120.2(19) 8 .
C14X C15X C18X 123.5(12) . .
C16X C15X C18X 119.0(12) . .
C15X C15X C16X 147(4) 8 8
C14X C15X C16X 116.9(2) 8 8
C14X C15X C16X 10.08(19) . 8
C16X C15X C16X 115.5(7) . 8
C18X C15X C16X 122.1(18) . 8
C15X C16X C17X 119.79(8) . .
C15X C16X H16X 120.1 . .
C17X C16X H16X 120.1 . .
C16X C17X C12X 119.3(3) . .
C16X C17X H17X 120.4 . .
C12X C17X H17X 120.4 . .
C23X C18X C19X 12.12(6) 8 .
C23X C18X C23X 120.4(3) 8 .
C19X C18X C23X 121.4(3) . .
C23X C18X C19X 121.4(3) 8 8
C19X C18X C19X 119.4(4) . 8
C23X C18X C19X 12.12(7) . 8
C23X C18X C15X 120.0(8) 8 .
C19X C18X C15X 120.7(9) . .
C23X C18X C15X 117.9(9) . .
C19X C18X C15X 118.6(9) 8 .
C23X C18X C15X 117.9(9) 8 8
C19X C18X C15X 118.6(10) . 8
C23X C18X C15X 120.0(9) . 8
C19X C18X C15X 120.7(10) 8 8
C15X C18X C15X 2.1(16) . 8
C20X C19X C18X 118.5(3) . .
C20X C19X H19X 120.7 . .
C18X C19X H19X 120.7 . .
C19X C20X C21X 120.01(6) . .
C19X C20X H20X 120.0 . .
C21X C20X H20X 120.0 . .
C22X C21X C20X 11.9(2) 8 .
C22X C21X C22X 116.7(7) 8 .
C20X C21X C22X 118.8 . .
C22X C21X C20X 118.8(2) 8 8
C20X C21X C20X 118.0(8) . 8
C22X C21X C20X 12.23(14) . 8
C22X C21X N24X 120(2) 8 .
C20X C21X N24X 118.1(13) . .
C22X C21X N24X 122.7(13) . .
C20X C21X N24X 120(2) 8 .
C21X C22X C23X 121.1 . .
C21X C22X H22X 119.4 . .
C23X C22X H22X 119.4 . .
C22X C23X C18X 119.96(6) . .
C22X C23X H23X 120.0 . .
C18X C23X H23X 120.0 . .
C25X N24X C25X 109.6(18) 8 .
C25X N24X C28X 10.3(14) 8 .
C25X N24X C28X 105.8(9) . .
C25X N24X C28X 105.8(9) 8 8
C25X N24X C28X 10.3(14) . 8
C28X N24X C28X 100.4(17) . 8
C25X N24X C21X 124.4(13) 8 .
C25X N24X C21X 126.0(12) . .
C28X N24X C21X 127.5(12) . .
C28X N24X C21X 129.0(13) 8 .
N26X C25X N24X 116.8(16) . .
N26X C25X H25X 121.6 . .
N24X C25X H25X 121.6 . .
N27X N26X C28X 90(3) 8 8
N27X N26X C25X 95(4) 8 .
C28X N26X C25X 10.5(15) 8 .
N27X N26X N27X 15(2) 8 .
C28X N26X N27X 94.5(14) 8 .
C25X N26X N27X 97.5(15) . .
N27X N26X N26X 22(3) 8 8
C28X N26X N26X 96.4(12) 8 8
C25X N26X N26X 98.2(10) . 8
N27X N26X N26X 6.6(9) . 8
N27X N26X Co1 104(3) 8 .
C28X N26X Co1 135.3(15) 8 .
C25X N26X Co1 141.1(12) . .
N27X N26X Co1 110.2(12) . .
N26X N26X Co1 112.4(5) 8 .
N26X N27X N27X 158(3) 8 8
N26X N27X C28X 70(3) 8 .
N27X N27X C28X 114.9(9) 8 .
N26X N27X C25X 66(3) 8 8
N27X N27X C25X 115.1(9) 8 8
C28X N27X C25X 9.2(14) . 8
N26X N27X N26X 152(4) 8 .
N27X N27X N26X 6.6(9) 8 .
C28X N27X N26X 115.8(16) . .
C25X N27X N26X 114.7(14) 8 .
N26X N27X Co1 65(3) 8 3_565
N27X N27X Co1 122.3(3) 8 3_565
C28X N27X Co1 118.8(11) . 3_565
C25X N27X Co1 121.4(11) 8 3_565
N26X N27X Co1 123.6(12) . 3_565
N27X C28X N24X 104.0(14) . .
N27X C28X H28X 128.0 . .
N24X C28X H28X 128.0 . .
F43 B41 F43 109.1(9) 3_565 .
F43 B41 F43 109.1(9) 3_565 2_665
F43 B41 F43 109.1(9) . 2_665
F43 B41 F42 109.8(9) 3_565 .
F43 B41 F42 109.8(9) . .
F43 B41 F42 109.8(9) 2_665 .
F43B B41B F43B 108.7(9) 2_665 3_565
F43B B41B F43B 108.7(9) 2_665 .
F43B B41B F43B 108.7(9) 3_565 .
F43B B41B F42B 110.3(9) 2_665 .
F43B B41B F42B 110.3(9) 3_565 .
F43B B41B F42B 110.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.034(9) .
Co1 O10 2.034(9) 7_665
Co1 O2 2.0187(7) .
Co1 N26 2.087(16) 10_454
Co1 N26 2.087(16) 4_674
Co1 O11X 2.04(2) 5_454
Co1 O11X 2.04(2) 11_674
Co1 N3 2.076(4) .
Co1 O11 2.096(12) 8
Co1 O11 2.096(12) 2_665
Co1 O10X 2.10(2) 10_454
Co1 O10X 2.10(2) 4_674
O2 Co1 2.0187(7) 2_665
O2 Co1 2.0187(7) 3_565
N3 C4 1.351(4) .
N3 C4 1.351(4) 7_665
C4 C5 1.381(5) .
C4 H4 0.9500 .
C5 C6 1.420(5) .
C5 H5 0.9500 .
C6 C5 1.420(5) 7_665
C6 C7 1.483(7) .
C7 N8 1.371(4) .
C7 N8 1.371(4) 2_675
N8 C7 1.372(4) 3_465
C9 O10 1.259(10) 8
C9 O10 1.259(10) .
C9 O11 1.271(10) 8
C9 O11 1.271(10) .
C9 C12 1.525(8) .
O10 O11 0.27(3) 8
O11 O10 0.27(3) 8
O11 Co1 2.096(12) 3_565
C12 C13 1.362(7) 8
C12 C13 1.362(4) .
C12 C17 1.3916 .
C12 C17 1.392(6) 8
C13 C14 1.3900(11) .
C13 H13 0.9500 .
C14 C15 1.3899 .
C14 H14 0.9500 .
C15 C15 0.003(17) 8
C15 C16 1.389(12) 8
C15 C16 1.3868 .
C15 C14 1.388(13) 8
C15 C18 1.516(6) .
C16 C17 1.3900(11) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.356(8) 8
C18 C19 1.451(10) .
C18 C23 1.356(6) .
C18 C19 1.451(13) 8
C18 C15 1.516(6) 8
C19 C20 1.3900(12) .
C19 H19 0.9500 .
C20 C21 1.3941(12) .
C20 H20 0.9500 .
C21 C22 1.370(12) 8
C21 C22 1.3830 .
C21 C20 1.407(15) 8
C21 N24 1.452(7) .
C22 C23 1.3900(11) .
C22 H22 0.9500 .
C23 H23 0.9500 .
N24 C25 1.341(10) .
N24 C25 1.341(10) 8
N24 C28 1.369(10) 8
N24 C28 1.369(10) .
C25 N26 1.309(11) .
C25 H25 0.9500 .
N26 N27 0.23(3) 8
N26 C28 1.38(2) 8
N26 N27 1.410(10) .
N26 N26 1.53(5) 8
N26 Co1 2.087(16) 4_675
N27 N26 0.23(3) 8
N27 C25 1.27(2) 8
N27 N27 1.27(4) 8
N27 C28 1.310(12) .
N27 Co1 2.195(15) 6_665
C28 H28 0.9500 .
C9X O10X 1.260(15) .
C9X O10X 1.260(14) 8
C9X O11X 1.268(15) .
C9X O11X 1.268(15) 8
C9X C12X 1.527(11) .
O10X O11X 0.24(3) 8
O10X Co1 2.10(2) 4_675
O11X O10X 0.24(3) 8
O11X Co1 2.04(2) 6_665
C12X C13X 1.369(11) 8
C12X C13X 1.369(8) .
C12X C17X 1.402(4) .
C12X C17X 1.402(10) 8
C13X C14X 1.3900 .
C13X H13X 0.9500 .
C14X C15X 1.3505 .
C14X H14X 0.9500 .
C15X C15X 0.05(4) 8
C15X C14X 1.40(3) 8
C15X C16X 1.4751(11) .
C15X C18X 1.506(8) .
C15X C16X 1.43(3) 8
C16X C17X 1.3900 .
C16X H16X 0.9500 .
C17X H17X 0.9500 .
C18X C23X 1.350(12) 8
C18X C19X 1.411(5) .
C18X C23X 1.350(9) .
C18X C19X 1.411(10) 8
C18X C15X 1.506(8) 8
C19X C20X 1.3900 .
C19X H19X 0.9500 .
C20X C21X 1.4223 .
C20X H20X 0.9500 .
C21X C22X 1.41(3) 8
C21X C22X 1.3751 .
C21X C20X 1.39(3) 8
C21X N24X 1.453(10) .
C22X C23X 1.3900 .
C22X H22X 0.9500 .
C23X H23X 0.9500 .
N24X C25X 1.347(15) 8
N24X C25X 1.347(15) .
N24X C28X 1.368(14) .
N24X C28X 1.368(14) 8
C25X N26X 1.304(15) .
C25X H25X 0.9500 .
N26X N27X 0.44(3) 8
N26X C28X 1.23(3) 8
N26X N27X 1.424(15) .
N26X N26X 1.83(3) 8
N27X N26X 0.44(3) 8
N27X N27X 1.00(3) 8
N27X C28X 1.306(16) .
N27X C25X 1.42(3) 8
N27X Co1 2.328(15) 3_565
C28X H28X 0.9500 .
B41 F43 1.49(3) 3_565
B41 F43 1.49(2) .
B41 F43 1.49(2) 2_665
B41 F42 1.49(3) .
B41B F43B 1.49(2) 2_665
B41B F43B 1.49(2) 3_565
B41B F43B 1.49(2) .
B41B F42B 1.49(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_4
C4 N3 C4 C5 -9.5(17) 7_665 .
Co1 N3 C4 C5 -179.8(7) . .
N3 C4 C5 C6 -10.5(15) . .
C4 C5 C6 C5 29.3(14) . 7_665
C4 C5 C6 C7 -179.0(8) . .
C5 C6 C7 N8 -2.2(13) 7_665 .
C5 C6 C7 N8 -152.0(9) . .
C5 C6 C7 N8 152.0(9) 7_665 2_675
C5 C6 C7 N8 2.2(13) . 2_675
N8 C7 N8 C7 38(2) 2_675 3_465
C6 C7 N8 C7 -169.4(6) . 3_465
O10 C9 O10 O11 -120(6) 8 8
O11 C9 O10 O11 -107(7) . 8
C12 C9 O10 O11 89(6) . 8
O10 C9 O10 Co1 -20(3) 8 .
O11 C9 O10 Co1 100(6) 8 .
O11 C9 O10 Co1 -7(3) . .
C12 C9 O10 Co1 -170.4(13) . .
O10 C9 O11 O10 -67(6) . 8
O11 C9 O11 O10 -82(7) 8 8
C12 C9 O11 O10 97(6) . 8
O10 C9 O11 Co1 58(6) 8 3_565
O10 C9 O11 Co1 -8(3) . 3_565
O11 C9 O11 Co1 -23(4) 8 3_565
C12 C9 O11 Co1 155.3(12) . 3_565
O10 C9 C12 C13 -5.2(17) 8 8
O10 C9 C12 C13 146.3(13) . 8
O11 C9 C12 C13 159.9(15) 8 8
O11 C9 C12 C13 -18.8(19) . 8
O10 C9 C12 C13 -146.3(14) 8 .
O10 C9 C12 C13 5.2(17) . .
O11 C9 C12 C13 18.8(19) 8 .
O11 C9 C12 C13 -159.9(16) . .
O10 C9 C12 C17 32.7(16) 8 .
O10 C9 C12 C17 -175.8(13) . .
O11 C9 C12 C17 -162.2(15) 8 .
O11 C9 C12 C17 19.1(19) . .
O10 C9 C12 C17 175.8(13) 8 8
O10 C9 C12 C17 -32.7(17) . 8
O11 C9 C12 C17 -19.1(19) 8 8
O11 C9 C12 C17 162.2(15) . 8
C13 C12 C13 C14 41.4(9) 8 .
C17 C12 C13 C14 7.5(11) . .
C17 C12 C13 C14 -78.5(3) 8 .
C9 C12 C13 C14 -173.6(6) . .
C12 C13 C14 C15 -4.0(5) . .
C13 C14 C15 C15 147(100) . 8
C13 C14 C15 C16 83.5(6) . 8
C13 C14 C15 C16 0.8 . .
C13 C14 C15 C14 -33.3 . 8
C13 C14 C15 C18 -175.7(9) . .
C15 C15 C16 C17 -36(100) 8 .
C16 C15 C16 C17 -35.95(17) 8 .
C14 C15 C16 C17 -0.8 . .
C14 C15 C16 C17 77.1(6) 8 .
C18 C15 C16 C17 175.6(9) . .
C15 C16 C17 C12 3.9(5) . .
C13 C12 C17 C16 -82.6(3) 8 .
C13 C12 C17 C16 -7.4(11) . .
C17 C12 C17 C16 29.3(7) 8 .
C9 C12 C17 C16 173.6(6) . .
C15 C15 C18 C23 34(100) 8 8
C16 C15 C18 C23 51.0(11) 8 8
C14 C15 C18 C23 13.1(11) . 8
C16 C15 C18 C23 -163.4(5) . 8
C14 C15 C18 C23 -125.4(7) 8 8
C15 C15 C18 C19 -41(100) 8 .
C16 C15 C18 C19 -24.0(10) 8 .
C14 C15 C18 C19 -61.9(9) . .
C16 C15 C18 C19 121.6(6) . .
C14 C15 C18 C19 159.6(7) 8 .
C15 C15 C18 C23 146(100) 8 .
C16 C15 C18 C23 163.3(7) 8 .
C14 C15 C18 C23 125.5(7) . .
C16 C15 C18 C23 -51.0(11) . .
C14 C15 C18 C23 -13.0(11) 8 .
C15 C15 C18 C19 -139(100) 8 8
C16 C15 C18 C19 -121.7(6) 8 8
C14 C15 C18 C19 -159.6(5) . 8
C16 C15 C18 C19 23.9(9) . 8
C14 C15 C18 C19 61.9(9) 8 8
C16 C15 C18 C15 17(100) 8 8
C14 C15 C18 C15 -21(100) . 8
C16 C15 C18 C15 163(100) . 8
C14 C15 C18 C15 -159(100) 8 8
C23 C18 C19 C20 67.2(4) 8 .
C23 C18 C19 C20 -1.8(3) . .
C19 C18 C19 C20 -57.89(17) 8 .
C15 C18 C19 C20 -174.9(6) . .
C15 C18 C19 C20 -175.0(6) 8 .
C18 C19 C20 C21 0.79(14) . .
C19 C20 C21 C22 -67.4(4) . 8
C19 C20 C21 C22 0.2 . .
C19 C20 C21 C20 57.93(16) . 8
C19 C20 C21 N24 178.8(8) . .
C22 C21 C22 C23 56.8 8 .
C20 C21 C22 C23 -0.2 . .
C20 C21 C22 C23 -70.2(6) 8 .
N24 C21 C22 C23 -178.8(8) . .
C21 C22 C23 C18 -0.87(17) . .
C23 C18 C23 C22 -55.1(4) 8 .
C19 C18 C23 C22 1.8(3) . .
C19 C18 C23 C22 69.3(4) 8 .
C15 C18 C23 C22 174.4(7) . .
C15 C18 C23 C22 174.4(7) 8 .
C22 C21 N24 C25 131.4(9) 8 .
C22 C21 N24 C25 26.5(11) . .
C20 C21 N24 C25 -152.1(7) . .
C20 C21 N24 C25 -48.4(9) 8 .
C22 C21 N24 C25 -27.4(10) 8 8
C22 C21 N24 C25 -132.3(8) . 8
C20 C21 N24 C25 49.1(9) . 8
C20 C21 N24 C25 152.8(8) 8 8
C22 C21 N24 C28 145.8(11) 8 8
C22 C21 N24 C28 40.8(12) . 8
C20 C21 N24 C28 -137.7(10) . 8
C20 C21 N24 C28 -34.1(11) 8 8
C22 C21 N24 C28 -41.6(11) 8 .
C22 C21 N24 C28 -146.5(10) . .
C20 C21 N24 C28 34.9(11) . .
C20 C21 N24 C28 138.6(10) 8 .
C25 N24 C25 N26 -12.3(13) 8 .
C28 N24 C25 N26 100(6) 8 .
C28 N24 C25 N26 -1.3(10) . .
C21 N24 C25 N26 -175.4(10) . .
N24 C25 N26 N27 -41(10) . 8
N24 C25 N26 C28 -95(5) . 8
N24 C25 N26 N27 1.3(13) . .
N24 C25 N26 N26 8.0(8) . 8
N24 C25 N26 Co1 -151.8(13) . 4_675
N27 N26 N27 N26 180(100) 8 8
C25 N26 N27 N26 120(7) . 8
C28 N26 N27 N26 132(7) 8 8
Co1 N26 N27 N26 -80(8) 4_675 8
N27 N26 N27 C25 71(8) 8 8
C25 N26 N27 C25 11.6(16) . 8
C28 N26 N27 C25 23(2) 8 8
N26 N26 N27 C25 -109(8) 8 8
Co1 N26 N27 C25 170.9(8) 4_675 8
C25 N26 N27 N27 -60(7) . 8
C28 N26 N27 N27 -48(7) 8 8
N26 N26 N27 N27 180.0(3) 8 8
Co1 N26 N27 N27 100(7) 4_675 8
N27 N26 N27 C28 59(8) 8 .
C25 N26 N27 C28 -0.8(18) . .
C28 N26 N27 C28 10.6(17) 8 .
N26 N26 N27 C28 -121(8) 8 .
Co1 N26 N27 C28 158.5(10) 4_675 .
N27 N26 N27 Co1 -113(7) 8 6_665
C25 N26 N27 Co1 -172.8(7) . 6_665
C28 N26 N27 Co1 -161.4(9) 8 6_665
N26 N26 N27 Co1 67(7) 8 6_665
Co1 N26 N27 Co1 -13.5(18) 4_675 6_665
N26 N27 C28 N24 -128(9) 8 .
C25 N27 C28 N24 -73(4) 8 .
N27 N27 C28 N24 7.1(12) 8 .
N26 N27 C28 N24 0.1(17) . .
Co1 N27 C28 N24 171.3(8) 6_665 .
C25 N24 C28 N27 0.6(11) . .
C25 N24 C28 N27 71(6) 8 .
C28 N24 C28 N27 -11.2(18) 8 .
C21 N24 C28 N27 175.0(9) . .
O10X C9X O10X O11X -102(13) 8 8
O11X C9X O10X O11X -89(14) . 8
C12X C9X O10X O11X 93(13) . 8
O10X C9X O10X Co1 -39(3) 8 4_675
O11X C9X O10X Co1 -25(3) . 4_675
O11X C9X O10X Co1 63(12) 8 4_675
C12X C9X O10X Co1 155.7(14) . 4_675
O10X C9X O11X O10X -86(14) . 8
O11X C9X O11X O10X -100(13) 8 8
C12X C9X O11X O10X 93(13) . 8
O10X C9X O11X Co1 13(3) . 6_665
O10X C9X O11X Co1 99(14) 8 6_665
O11X C9X O11X Co1 -1(4) 8 6_665
C12X C9X O11X Co1 -168.2(13) . 6_665
O10X C9X C12X C13X 171.4(13) . 8
O10X C9X C12X C13X 5(2) 8 8
O11X C9X C12X C13X -7.7(18) . 8
O11X C9X C12X C13X -176.4(15) 8 8
O10X C9X C12X C13X -4.6(19) . .
O10X C9X C12X C13X -171.3(15) 8 .
O11X C9X C12X C13X 176.4(12) . .
O11X C9X C12X C13X 8(2) 8 .
O10X C9X C12X C17X -177.1(13) . .
O10X C9X C12X C17X 16(2) 8 .
O11X C9X C12X C17X 3.9(18) . .
O11X C9X C12X C17X -164.8(15) 8 .
O10X C9X C12X C17X -16.1(18) . 8
O10X C9X C12X C17X 177.1(15) 8 8
O11X C9X C12X C17X 164.8(12) . 8
O11X C9X C12X C17X -3.9(19) 8 8
C13X C12X C13X C14X 9.3(9) 8 .
C17X C12X C13X C14X -2.3(9) . .
C17X C12X C13X C14X -95.8(18) 8 .
C9X C12X C13X C14X -174.7(8) . .
C12X C13X C14X C15X -3.5(4) . .
C13X C14X C15X C15X -2(11) . 8
C13X C14X C15X C14X -2.33(18) . 8
C13X C14X C15X C16X 8.6 . .
C13X C14X C15X C18X 178.8(9) . .
C13X C14X C15X C16X 94(4) . 8
C15X C15X C16X C17X 161(9) 8 .
C14X C15X C16X C17X 81(4) 8 .
C14X C15X C16X C17X -8.3 . .
C18X C15X C16X C17X -179.0(8) . .
C16X C15X C16X C17X -19.43(14) 8 .
C15X C16X C17X C12X 3.0(4) . .
C13X C12X C17X C16X -78.3(18) 8 .
C13X C12X C17X C16X 2.3(9) . .
C17X C12X C17X C16X 14.4(9) 8 .
C9X C12X C17X C16X 174.8(8) . .
C15X C15X C18X C23X -7(6) 8 8
C14X C15X C18X C23X -6.8(14) 8 8
C14X C15X C18X C23X 172.0(8) . 8
C16X C15X C18X C23X -18.0(12) . 8
C16X C15X C18X C23X -176.1(9) 8 8
C15X C15X C18X C19X 7(6) 8 .
C14X C15X C18X C19X 7.2(14) 8 .
C14X C15X C18X C19X -174.0(8) . .
C16X C15X C18X C19X -4.0(13) . .
C16X C15X C18X C19X -162.1(10) 8 .
C15X C15X C18X C23X -173(6) 8 .
C14X C15X C18X C23X -172.2(8) 8 .
C14X C15X C18X C23X 6.7(13) . .
C16X C15X C18X C23X 176.7(8) . .
C16X C15X C18X C23X 18.5(15) 8 .
C15X C15X C18X C19X 174(6) 8 8
C14X C15X C18X C19X 174.1(8) 8 8
C14X C15X C18X C19X -7.1(13) . 8
C16X C15X C18X C19X 163.0(8) . 8
C16X C15X C18X C19X 4.8(15) 8 8
C14X C15X C18X C15X 1(5) 8 8
C14X C15X C18X C15X 179(100) . 8
C16X C15X C18X C15X -11(5) . 8
C16X C15X C18X C15X -169(6) 8 8
C23X C18X C19X C20X -85.0(17) 8 .
C23X C18X C19X C20X 4.2(10) . .
C19X C18X C19X C20X 18.1(10) 8 .
C15X C18X C19X C20X -175.1(7) . .
C15X C18X C19X C20X -174.8(6) 8 .
C18X C19X C20X C21X -0.4(4) . .
C19X C20X C21X C22X 80(3) . 8
C19X C20X C21X C22X -3.2 . .
C19X C20X C21X C20X -17.04(10) . 8
C19X C20X C21X N24X -175.7(7) . .
C22X C21X C22X C23X -10.10(13) 8 .
C20X C21X C22X C23X 3.2 . .
C20X C21X C22X C23X 93(3) 8 .
N24X C21X C22X C23X 175.4(7) . .
C21X C22X C23X C18X 0.5(5) . .
C23X C18X C23X C22X 9.8(10) 8 .
C19X C18X C23X C22X -4.3(10) . .
C19X C18X C23X C22X -88.3(17) 8 .
C15X C18X C23X C22X 175.0(7) . .
C15X C18X C23X C22X 174.7(6) 8 .
C22X C21X N24X C25X -177.4(16) 8 8
C20X C21X N24X C25X 169.2(16) . 8
C22X C21X N24X C25X -3.0(19) . 8
C20X C21X N24X C25X 11(2) 8 8
C22X C21X N24X C25X 2.9(17) 8 .
C20X C21X N24X C25X -10.5(16) . .
C22X C21X N24X C25X 177.2(12) . .
C20X C21X N24X C25X -168.7(13) 8 .
C22X C21X N24X C28X -165.2(12) 8 .
C20X C21X N24X C28X -178.7(12) . .
C22X C21X N24X C28X 9.1(17) . .
C20X C21X N24X C28X 23.2(17) 8 .
C22X C21X N24X C28X -9(2) 8 8
C20X C21X N24X C28X -23(2) . 8
C22X C21X N24X C28X 164.9(16) . 8
C20X C21X N24X C28X 178.9(16) 8 8
C25X N24X C25X N26X 6(3) 8 .
C28X N24X C25X N26X -4.3(18) . .
C28X N24X C25X N26X -64(8) 8 .
C21X N24X C25X N26X -174.5(12) . .
N24X C25X N26X N27X 18(4) . 8
N24X C25X N26X C28X 77(8) . 8
N24X C25X N26X N27X 3.3(19) . .
N24X C25X N26X N26X -3.3(16) . 8
N24X C25X N26X Co1 139.1(16) . .
N27X N26X N27X N26X 180.0(4) 8 8
C28X N26X N27X N26X -107(9) 8 8
C25X N26X N27X N26X -97(9) . 8
Co1 N26X N27X N26X 111(9) . 8
C28X N26X N27X N27X 73(9) 8 8
C25X N26X N27X N27X 83(9) . 8
N26X N26X N27X N27X 180.0(4) 8 8
Co1 N26X N27X N27X -69(9) . 8
N27X N26X N27X C28X -84(9) 8 .
C28X N26X N27X C28X -11.3(16) 8 .
C25X N26X N27X C28X -1(2) . .
N26X N26X N27X C28X 96(9) 8 .
Co1 N26X N27X C28X -153.4(12) . .
N27X N26X N27X C25X -94(9) 8 8
C28X N26X N27X C25X -21(2) 8 8
C25X N26X N27X C25X -11.3(16) . 8
N26X N26X N27X C25X 86(9) 8 8
Co1 N26X N27X C25X -163.5(12) . 8
N27X N26X N27X Co1 80(10) 8 3_565
C28X N26X N27X Co1 153.2(12) 8 3_565
C25X N26X N27X Co1 163.4(12) . 3_565
N26X N26X N27X Co1 -100(9) 8 3_565
Co1 N26X N27X Co1 11.2(17) . 3_565
N26X N27X C28X N24X 149(4) 8 .
N27X N27X C28X N24X -8.4(15) 8 .
C25X N27X C28X N24X 85(7) 8 .
N26X N27X C28X N24X -1.1(19) . .
Co1 N27X C28X N24X -166.5(10) 3_565 .
C25X N24X C28X N27X -111(9) 8 .
C25X N24X C28X N27X 2.9(16) . .
C28X N24X C28X N27X 12(2) 8 .
C21X N24X C28X N27X 173.0(12) . .
