#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/38/7033855.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_7033855
loop_
_publ_author_name
'Zheng, Meng-Xi'
'Gao, Xiang-Jing'
'Zhang, Chuan-Lei'
'Qin, Ling'
'Zheng, He-Gen'
_publ_section_title
;
 Assembly of various degrees of interpenetration of Co-MOFs based on
 mononuclear or dinuclear cluster units: magnetic properties and gas
 adsorption.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4751
_journal_page_last               4758
_journal_paper_doi               10.1039/c4dt04011b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C45 H30 Co F6 N3 O5'
_chemical_formula_sum            'C45 H30 Co F6 N3 O5'
_chemical_formula_weight         865.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.313(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.8097(18)
_cell_length_b                   36.6950(15)
_cell_length_c                   14.4183(11)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.161
_cell_measurement_theta_min      2.220
_cell_volume                     11582.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42053
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         14579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0392
_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)+(0.0600P)²+1.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                7388
_reflns_number_total             14579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt04011b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033853--7033855.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2y  '
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7033855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.72429(12) 0.28462(7) 0.7669(2) 0.0447(7) Uani 1 1 d . . .
C2 C 0.76533(13) 0.30051(7) 0.7239(2) 0.0461(7) Uani 1 1 d . . .
H2 H 0.8066 0.3020 0.7573 0.055 Uiso 1 1 calc R . .
C3 C 0.74433(12) 0.31428(7) 0.6302(2) 0.0450(7) Uani 1 1 d . . .
H3 H 0.7717 0.3249 0.6011 0.054 Uiso 1 1 calc R . .
C4 C 0.68267(13) 0.31223(7) 0.5802(2) 0.0457(7) Uani 1 1 d . . .
C5 C 0.64183(13) 0.29680(7) 0.6237(2) 0.0473(7) Uani 1 1 d . . .
H5 H 0.6005 0.2956 0.5905 0.057 Uiso 1 1 calc R . .
C6 C 0.66253(12) 0.28298(7) 0.71729(19) 0.0432(6) Uani 1 1 d . . .
H6 H 0.6350 0.2726 0.7466 0.052 Uiso 1 1 calc R . .
C7 C 0.65325(12) 0.33029(7) 0.4836(2) 0.0460(7) Uani 1 1 d . . .
C8 C 0.61435(13) 0.30255(7) 0.4123(2) 0.0454(7) Uani 1 1 d . . .
C9 C 0.63060(13) 0.26811(7) 0.3920(2) 0.0468(7) Uani 1 1 d . . .
H9 H 0.6688 0.2589 0.4246 0.056 Uiso 1 1 calc R . .
C10 C 0.59000(12) 0.24675(7) 0.32247(19) 0.0433(6) Uani 1 1 d . . .
H10 H 0.6011 0.2234 0.3089 0.052 Uiso 1 1 calc R . .
C11 C 0.53365(12) 0.26036(7) 0.2744(2) 0.0451(6) Uani 1 1 d . . .
C12 C 0.51705(13) 0.29530(7) 0.29380(19) 0.0446(7) Uani 1 1 d . . .
H12 H 0.4790 0.3045 0.2603 0.054 Uiso 1 1 calc R . .
C13 C 0.55718(12) 0.31663(7) 0.36328(19) 0.0447(7) Uani 1 1 d . . .
H13 H 0.5460 0.3400 0.3769 0.054 Uiso 1 1 calc R . .
C14 C 0.75071(13) 0.27599(7) 0.87189(19) 0.0428(6) Uani 1 1 d . . .
C15 C 0.48844(13) 0.24119(7) 0.1932(2) 0.0448(6) Uani 1 1 d . . .
C16 C 0.69956(12) 0.34683(7) 0.4362(2) 0.0438(7) Uani 1 1 d . . .
C17 C 0.61995(12) 0.35912(7) 0.52845(19) 0.0431(6) Uani 1 1 d . . .
N3 N 0.87644(10) 0.20741(6) 0.97266(16) 0.0434(5) Uani 0.50 1 d P A 1
C18 C 0.9229(6) 0.1864(5) 1.0333(11) 0.045(3) Uani 0.50 1 d P A 1
H18A H 0.9447 0.1962 1.0952 0.054 Uiso 0.50 1 d PR A 1
C19 C 0.9373(8) 0.1521(6) 1.0064(15) 0.046(3) Uani 0.50 1 d P A 1
H19A H 0.9694 0.1382 1.0491 0.055 Uiso 0.50 1 d PR A 1
C20 C 0.9083(10) 0.1394(7) 0.913(2) 0.059(7) Uani 0.50 1 d P A 1
C21 C 0.8595(7) 0.1603(6) 0.8534(17) 0.050(3) Uani 0.50 1 d P A 1
H21A H 0.8377 0.1506 0.7915 0.060 Uiso 0.50 1 d PR A 1
C22 C 0.8445(7) 0.1929(5) 0.8848(14) 0.045(3) Uani 0.50 1 d P A 1
H22A H 0.8124 0.2069 0.8422 0.053 Uiso 0.50 1 d PR A 1
C23 C 0.9302(15) 0.1022(7) 0.890(3) 0.031(4) Uani 0.50 1 d P A 1
C24 C 0.9693(7) 0.0831(5) 0.9505(17) 0.044(4) Uani 0.50 1 d P . 1
H24A H 0.9912 0.0938 1.0112 0.053 Uiso 0.50 1 d PR . 1
C25 C 0.9915(13) 0.0486(8) 0.9144(16) 0.060(5) Uani 0.50 1 d P A 1
H25A H 1.0261 0.0362 0.9558 0.072 Uiso 0.50 1 d PR A 1
C26 C 0.96114(13) 0.03600(7) 0.8327(2) 0.0411(6) Uani 0.50 1 d P A 1
C27 C 0.9132(16) 0.0538(8) 0.771(2) 0.079(8) Uani 0.50 1 d P A 1
H27A H 0.8913 0.0431 0.7100 0.095 Uiso 0.50 1 d PR A 1
C28 C 0.896(2) 0.0884(10) 0.799(2) 0.079(11) Uani 0.50 1 d P A 1
H28A H 0.8615 0.1008 0.7575 0.095 Uiso 0.50 1 d PR A 1
N3' N 0.87644(10) 0.20741(6) 0.97266(16) 0.0434(5) Uani 0.50 1 d P A 2
C18' C 0.9041(6) 0.1812(5) 1.0455(12) 0.051(3) Uani 0.50 1 d P A 2
H18B H 0.9137 0.1868 1.1131 0.061 Uiso 0.50 1 d PR A 2
C19' C 0.9199(8) 0.1475(6) 1.0167(17) 0.055(4) Uani 0.50 1 d P A 2
H19B H 0.9399 0.1297 1.0639 0.067 Uiso 0.50 1 d PR A 2
C20' C 0.9051(8) 0.1387(6) 0.9196(15) 0.030(4) Uani 0.50 1 d P A 2
C21' C 0.8792(6) 0.1638(6) 0.8505(15) 0.049(3) Uani 0.50 1 d P A 2
H21B H 0.8695 0.1582 0.7829 0.059 Uiso 0.50 1 d PR A 2
C22' C 0.8627(6) 0.1987(5) 0.8785(14) 0.045(3) Uani 0.50 1 d P A 2
H22B H 0.8427 0.2165 0.8313 0.054 Uiso 0.50 1 d PR A 2
C23' C 0.9176(16) 0.1032(8) 0.888(3) 0.041(6) Uani 0.50 1 d P A 2
C24' C 0.9646(10) 0.0809(7) 0.955(2) 0.090(8) Uani 0.50 1 d P . 2
H24B H 0.9779 0.0883 1.0220 0.108 Uiso 0.50 1 d PR . 2
C25' C 0.9826(10) 0.0489(7) 0.9317(14) 0.044(3) Uani 0.50 1 d P . 2
H25B H 1.0088 0.0333 0.9790 0.052 Uiso 0.50 1 d PR . 2
C26' C 0.96114(13) 0.03600(7) 0.8327(2) 0.0411(6) Uani 0.50 1 d P A 2
C27' C 0.9208(13) 0.0577(6) 0.7691(17) 0.046(4) Uani 0.50 1 d P A 2
H27B H 0.9074 0.0503 0.7026 0.055 Uiso 0.50 1 d PR A 2
C28' C 0.9006(19) 0.0905(9) 0.7945(17) 0.049(5) Uani 0.50 1 d P A 2
H28B H 0.8743 0.1060 0.7472 0.059 Uiso 0.50 1 d PR A 2
C29 C 1.01988(17) 0.0000 0.7387(3) 0.0414(9) Uani 1 2 d S . .
C30 C 1.0743(2) -0.02100(14) 0.7646(4) 0.0427(13) Uani 0.50 1 d P . .
H30A H 1.0841 -0.0352 0.8229 0.051 Uiso 0.50 1 d PR . .
C31 C 1.1133(3) -0.02088(14) 0.7059(4) 0.0451(13) Uani 0.50 1 d P . .
H31A H 1.1498 -0.0354 0.7225 0.054 Uiso 0.50 1 d PR . .
C32 C 1.09738(17) 0.0000 0.6203(3) 0.0435(9) Uani 1 2 d S . .
C33 C 1.0432(2) 0.01795(14) 0.5932(4) 0.0468(14) Uani 0.50 1 d P . .
H33A H 1.0316 0.0308 0.5328 0.056 Uiso 0.50 1 d PR . .
C34 C 1.0052(2) 0.01912(14) 0.6532(4) 0.0434(13) Uani 0.50 1 d P . .
H34A H 0.9675 0.0324 0.6338 0.052 Uiso 0.50 1 d PR . .
C35 C 1.14121(16) 0.0000 0.5590(3) 0.0420(9) Uani 1 2 d S . .
C36 C 1.1770(3) -0.03101(15) 0.5566(5) 0.0451(14) Uani 0.50 1 d P . .
H36A H 1.1749 -0.0520 0.5954 0.054 Uiso 0.50 1 d PR . .
C37 C 1.2175(3) -0.03028(15) 0.5001(5) 0.0424(13) Uani 0.50 1 d P . .
H37A H 1.2429 -0.0510 0.4990 0.051 Uiso 0.50 1 d PR . .
C38 C 1.21919(17) 0.0000 0.4419(3) 0.0419(9) Uani 1 2 d S . .
C39 C 1.1828(3) 0.02975(15) 0.4424(5) 0.0453(14) Uani 0.50 1 d P . .
H39A H 1.1844 0.0507 0.4033 0.054 Uiso 0.50 1 d PR . .
C40 C 1.1425(3) 0.02961(15) 0.5022(4) 0.0425(13) Uani 0.50 1 d P . .
H40A H 1.1169 0.0503 0.5028 0.051 Uiso 0.50 1 d PR . .
C41 C 1.26728(12) -0.03252(7) 0.32046(19) 0.0417(6) Uani 1 1 d . . .
C42 C 1.22707(13) -0.04429(8) 0.2337(2) 0.0488(7) Uani 1 1 d . . .
H42A H 1.1919 -0.0310 0.2054 0.059 Uiso 1 1 calc R . .
C43 C 1.23966(12) -0.07569(7) 0.1901(2) 0.0461(7) Uani 1 1 d . . .
H43A H 1.2126 -0.0837 0.1327 0.055 Uiso 1 1 calc R . .
C44 C 1.29251(12) -0.09537(7) 0.2313(2) 0.0420(6) Uani 1 1 d . . .
C45 C 1.33240(13) -0.08400(7) 0.3173(2) 0.0477(7) Uani 1 1 d . . .
H45A H 1.3676 -0.0973 0.3454 0.057 Uiso 1 1 calc R . .
C46 C 1.31950(13) -0.05220(7) 0.3619(2) 0.0478(7) Uani 1 1 d . . .
H46A H 1.3463 -0.0444 0.4197 0.057 Uiso 1 1 calc R . .
C47 C 1.27412(12) -0.18228(7) 0.0807(2) 0.0449(7) Uani 1 1 d . . .
H47A H 1.2435 -0.1961 0.0395 0.054 Uiso 1 1 calc R . .
C48 C 1.25958(13) -0.15006(7) 0.1201(2) 0.0453(7) Uani 1 1 d . . .
H48A H 1.2193 -0.1420 0.1038 0.054 Uiso 1 1 calc R . .
C49 C 1.30527(12) -0.12976(7) 0.18399(19) 0.0436(6) Uani 1 1 d . . .
C50 C 1.36520(12) -0.14150(7) 0.2068(2) 0.0493(7) Uani 1 1 d . . .
H50A H 1.3958 -0.1280 0.2490 0.059 Uiso 1 1 calc R . .
C51 C 1.37969(13) -0.17372(7) 0.1661(2) 0.0465(7) Uani 1 1 d . . .
H51A H 1.4200 -0.1817 0.1817 0.056 Uiso 1 1 calc R . .
Co1 Co 0.856904(17) 0.258825(10) 1.03723(3) 0.04262(11) Uani 1 1 d . . .
F1 F 0.70619(6) 0.32274(4) 0.37058(11) 0.0458(4) Uani 1 1 d . . .
F2 F 0.67423(7) 0.37785(4) 0.39396(11) 0.0517(4) Uani 1 1 d . . .
F3 F 0.75331(7) 0.35419(4) 0.49981(11) 0.0479(4) Uani 1 1 d . . .
F4 F 0.60359(7) 0.38666(4) 0.46707(11) 0.0538(4) Uani 1 1 d . . .
F5 F 0.66030(7) 0.37281(4) 0.60787(11) 0.0497(4) Uani 1 1 d . . .
F6 F 0.57687(7) 0.34188(4) 0.55787(11) 0.0473(4) Uani 1 1 d . . .
N1 N 0.98145(13) 0.0000 0.8038(2) 0.0401(7) Uani 1 2 d S . .
N2 N 1.25710(13) 0.0000 0.3736(2) 0.0413(7) Uani 1 2 d S . .
N4 N 1.33454(10) -0.19374(6) 0.10307(16) 0.0429(5) Uani 1 1 d . . .
O1 O 0.80542(8) 0.27162(5) 0.90603(13) 0.0429(4) Uani 1 1 d . A .
O2 O 0.70689(8) 0.26933(5) 0.90876(13) 0.0425(4) Uani 1 1 d . . .
O3 O 0.43405(8) 0.25307(5) 0.16219(13) 0.0437(4) Uani 1 1 d . . .
O4 O 0.51235(8) 0.21844(5) 0.15030(13) 0.0437(4) Uani 1 1 d . . .
O1W O 0.92238(8) 0.28946(5) 0.98738(13) 0.0432(4) Uani 1 1 d . A .
H1W1 H 0.9605 0.2902 1.0372 0.065 Uiso 1 1 d R . .
H1W3 H 0.9283 0.2779 0.9310 0.065 Uiso 1 1 d R . .
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'
F F 0.0171 0.0103 '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'
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
C2 C1 C6 120.1(3) . .
C2 C1 C14 114.2(2) . .
C6 C1 C14 124.9(2) . .
C1 C2 C3 119.6(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 119.9(3) . .
C5 C4 C7 114.5(2) . .
C3 C4 C7 125.0(2) . .
C4 C5 C6 120.0(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 120.1(3) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C4 C7 C16 113.5(2) . .
C4 C7 C8 110.3(2) . .
C16 C7 C8 107.7(2) . .
C4 C7 C17 93.2(2) . .
C16 C7 C17 113.3(2) . .
C8 C7 C17 118.2(2) . .
C9 C8 C13 120.2(2) . .
C9 C8 C7 127.8(3) . .
C13 C8 C7 112.0(2) . .
C8 C9 C10 120.3(3) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.3(2) . .
C10 C11 C15 124.4(3) . .
C12 C11 C15 115.1(3) . .
C11 C12 C13 120.2(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C8 119.2(3) . .
C12 C13 H13 120.4 . .
C8 C13 H13 120.4 . .
O1 C14 O2 129.7(2) . .
O1 C14 C1 120.8(2) . .
O2 C14 C1 108.7(2) . .
O4 C15 O3 124.9(2) . .
O4 C15 C11 113.5(2) . .
O3 C15 C11 120.1(2) . .
F1 C16 F3 110.8(2) . .
F1 C16 F2 111.1(2) . .
F3 C16 F2 109.6(2) . .
F1 C16 C7 106.4(2) . .
F3 C16 C7 112.8(2) . .
F2 C16 C7 106.0(2) . .
F4 C17 F6 118.6(2) . .
F4 C17 F5 106.2(2) . .
F6 C17 F5 107.1(2) . .
F4 C17 C7 108.7(2) . .
F6 C17 C7 107.5(2) . .
F5 C17 C7 108.2(2) . .
C22 N3 C18 118.3(10) . .
C22 N3 Co1 126.9(7) . .
C18 N3 Co1 114.4(6) . .
C19 C18 N3 121.5(14) . .
C19 C18 H18A 119.8 . .
N3 C18 H18A 118.7 . .
C19 C18 H18B 112.9 . .
N3 C18 H18B 106.3 . .
H18A C18 H18B 46.0 . .
C18 C19 C20 119.0(18) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.6 . .
C18 C19 H19B 114.5 . .
C20 C19 H19B 111.7 . .
H19A C19 H19B 44.5 . .
C19 C20 C21 119(2) . .
C19 C20 C23 114(2) . .
C21 C20 C23 127(2) . .
C22 C21 C20 120(2) . .
C22 C21 H21A 121.6 . .
C20 C21 H21A 118.4 . .
C22 C21 H21B 120.5 . .
C20 C21 H21B 100.9 . .
H21A C21 H21B 46.0 . .
C21 C22 N3 121.9(16) . .
C21 C22 H22A 118.3 . .
N3 C22 H22A 119.6 . .
C21 C22 H22B 113.7 . .
N3 C22 H22B 103.7 . .
H22A C22 H22B 45.2 . .
C24 C23 C28 122(3) . .
C24 C23 C20 124(3) . .
C28 C23 C20 113(3) . .
C23 C24 C25 118(2) . .
C23 C24 C24 146.4(16) . 2_757
C25 C24 C24 90.7(13) . 2_757
C23 C24 H24A 118.9 . .
C25 C24 H24A 121.1 . .
C24 C24 H24A 30.5 2_757 .
C23 C24 H24B 119.4 . .
C25 C24 H24B 121.4 . .
C24 C24 H24B 42.6 2_757 .
H24A C24 H24B 25.0 . .
C26 C25 C24 118(2) . .
C26 C25 H25A 122.8 . .
C24 C25 H25A 118.7 . .
C26 C25 H25B 126.2 . .
C24 C25 H25B 102.6 . .
H25A C25 H25B 33.7 . .
C25 C26 C27 124.0(19) . .
C25 C26 N1 116.5(14) . .
C27 C26 N1 119.5(13) . .
C26 C27 C28 118(3) . .
C26 C27 H27A 121.1 . .
C28 C27 H27A 120.7 . .
C26 C27 H27B 117.3 . .
C28 C27 H27B 116.2 . .
H27A C27 H27B 29.4 . .
C27 C28 C23 118(3) . .
C27 C28 H28A 119.3 . .
C23 C28 H28A 123.1 . .
C27 C28 H28B 118.8 . .
C23 C28 H28B 118.9 . .
H28A C28 H28B 24.0 . .
C19' C18' H18A 112.7 . .
C19' C18' H18B 119.6 . .
H18A C18' H18B 49.1 . .
C20' C19' C18' 120(2) . .
C20' C19' H19A 106.0 . .
C18' C19' H19A 117.0 . .
C20' C19' H19B 119.4 . .
C18' C19' H19B 120.4 . .
H19A C19' H19B 44.9 . .
C21' C20' C19' 121(2) . .
C21' C20' C23' 118(2) . .
C19' C20' C23' 121(2) . .
C20' C21' C22' 119.7(19) . .
C20' C21' H21A 110.1 . .
C22' C21' H21A 110.4 . .
C20' C21' H21B 121.7 . .
C22' C21' H21B 118.6 . .
H21A C21' H21B 43.4 . .
C21' C22' H22A 114.3 . .
C21' C22' H22B 121.4 . .
H22A C22' H22B 44.9 . .
C28' C23' C20' 126(3) . .
C28' C23' C24' 114(3) . .
C20' C23' C24' 118(3) . .
C25' C24' C23' 123(3) . .
C25' C24' C24' 84.3(15) . 2_757
C23' C24' C24' 146.0(17) . 2_757
C25' C24' H24A 118.4 . .
C23' C24' H24A 116.0 . .
C24' C24' H24A 34.2 2_757 .
C25' C24' H24B 118.5 . .
C23' C24' H24B 117.9 . .
C24' C24' H24B 45.8 2_757 .
H24A C24' H24B 25.5 . .
C24' C25' C25' 78.5(16) . 2_757
C24' C25' H25A 129.4 . .
C25' C25' H25A 65.3 2_757 .
C24' C25' H25B 121.5 . .
C25' C25' H25B 43.1 2_757 .
H25A C25' H25B 33.6 . .
C28' C27' H27A 117.8 . .
C28' C27' H27B 118.6 . .
H27A C27' H27B 27.2 . .
C27' C28' C23' 122(3) . .
C27' C28' H28A 121.0 . .
C23' C28' H28A 111.5 . .
C27' C28' H28B 121.4 . .
C23' C28' H28B 116.2 . .
H28A C28' H28B 24.4 . .
C34 C29 C34 61.4(5) . 6
C34 C29 C30 86.2(4) . 6
C34 C29 C30 119.2(4) 6 6
C34 C29 C30 119.2(4) . .
C34 C29 C30 86.2(4) 6 .
C30 C29 C30 65.7(4) 6 .
C34 C29 N1 122.7(3) . .
C34 C29 N1 122.7(3) 6 .
C30 C29 N1 118.1(3) 6 .
C30 C29 N1 118.1(3) . .
C31 C30 C29 120.0(5) . .
C31 C30 C30 89.8(3) . 6
C29 C30 C30 57.1(2) . 6
C31 C30 C34 90.4(4) . 6
C29 C30 C34 45.9(3) . 6
C30 C30 C34 87.9(2) 6 6
C31 C30 H30A 120.3 . .
C29 C30 H30A 119.6 . .
C30 C30 H30A 122.8 6 .
C34 C30 H30A 133.6 6 .
C30 C31 C32 118.9(5) . .
C30 C31 C31 90.2(3) . 6
C32 C31 C31 57.1(2) . 6
C30 C31 C33 89.6(4) . 6
C32 C31 C33 44.5(3) . 6
C31 C31 C33 86.8(2) 6 6
C30 C31 H31A 120.4 . .
C32 C31 H31A 120.7 . .
C31 C31 H31A 123.7 6 .
C33 C31 H31A 133.9 6 .
C33 C32 C33 58.0(5) 6 .
C33 C32 C31 88.8(4) 6 .
C33 C32 C31 120.3(4) . .
C33 C32 C31 120.3(4) 6 6
C33 C32 C31 88.7(4) . 6
C31 C32 C31 65.7(5) . 6
C33 C32 C35 122.1(4) 6 .
C33 C32 C35 122.1(4) . .
C31 C32 C35 117.5(3) . .
C31 C32 C35 117.6(3) 6 .
C33 C33 C32 61.0(2) 6 .
C33 C33 C34 91.8(3) 6 .
C32 C33 C34 120.9(5) . .
C33 C33 C31 93.2(2) 6 6
C32 C33 C31 46.8(3) . 6
C34 C33 C31 89.3(4) . 6
C33 C33 C34 45.53(19) 6 6
C32 C33 C34 90.9(3) . 6
C34 C33 C34 46.3(4) . 6
C31 C33 C34 91.8(3) 6 6
C33 C33 H33A 119.5 6 .
C32 C33 H33A 119.7 . .
C34 C33 H33A 119.4 . .
C31 C33 H33A 133.2 6 .
C34 C33 H33A 135.0 6 .
C29 C34 C33 120.4(5) . .
C29 C34 C34 59.3(2) . 6
C33 C34 C34 88.2(3) . 6
C29 C34 C30 47.9(3) . 6
C33 C34 C30 90.8(4) . 6
C34 C34 C30 92.1(2) 6 6
C29 C34 C33 90.9(3) . 6
C33 C34 C33 42.7(3) . 6
C34 C34 C33 45.53(19) 6 6
C30 C34 C33 92.0(3) 6 6
C29 C34 H34A 119.6 . .
C33 C34 H34A 119.9 . .
C34 C34 H34A 120.5 6 .
C30 C34 H34A 133.5 6 .
C33 C34 H34A 134.5 6 .
C40 C35 C40 105.5(5) . 6
C40 C35 C36 39.8(3) . 6
C40 C35 C36 121.3(4) 6 6
C40 C35 C36 121.3(4) . .
C40 C35 C36 39.8(3) 6 .
C36 C35 C36 108.1(6) 6 .
C40 C35 C32 118.7(3) . .
C40 C35 C32 118.7(3) 6 .
C36 C35 C32 119.9(3) 6 .
C36 C35 C32 119.9(3) . .
C40 C36 C37 92.8(7) 6 .
C40 C36 C35 67.8(5) 6 .
C37 C36 C35 118.9(5) . .
C40 C36 C39 57.6(6) 6 6
C37 C36 C39 35.2(3) . 6
C35 C36 C39 101.9(5) . 6
C40 C36 H36A 111.3 6 .
C37 C36 H36A 120.3 . .
C35 C36 H36A 120.8 . .
C39 C36 H36A 128.3 6 .
C39 C37 C36 89.2(6) 6 .
C39 C37 C38 68.0(5) 6 .
C36 C37 C38 120.1(5) . .
C39 C37 C40 56.0(5) 6 6
C36 C37 C40 33.2(3) . 6
C38 C37 C40 101.2(4) . 6
C39 C37 H37A 110.6 6 .
C36 C37 H37A 119.9 . .
C38 C37 H37A 120.0 . .
C40 C37 H37A 128.4 6 .
C39 C38 C39 105.3(6) . 6
C39 C38 C37 120.6(4) . .
C39 C38 C37 41.1(3) 6 .
C39 C38 C37 41.1(3) . 6
C39 C38 C37 120.6(4) 6 6
C37 C38 C37 105.1(5) . 6
C39 C38 N2 118.0(3) . .
C39 C38 N2 118.0(3) 6 .
C37 C38 N2 121.2(3) . .
C37 C38 N2 121.2(3) 6 .
C37 C39 C38 70.9(5) 6 .
C37 C39 C40 89.4(6) 6 .
C38 C39 C40 119.6(5) . .
C37 C39 C36 55.5(5) 6 6
C38 C39 C36 103.9(5) . 6
C40 C39 C36 33.9(3) . 6
C37 C39 H39A 109.2 6 .
C38 C39 H39A 120.6 . .
C40 C39 H39A 119.8 . .
C36 C39 H39A 125.3 6 .
C36 C40 C35 72.4(5) 6 .
C36 C40 C39 88.5(6) 6 .
C35 C40 C39 119.4(5) . .
C36 C40 C37 54.0(5) 6 6
C35 C40 C37 102.2(4) . 6
C39 C40 C37 34.5(3) . 6
C36 C40 H40A 108.5 6 .
C35 C40 H40A 120.6 . .
C39 C40 H40A 119.9 . .
C37 C40 H40A 126.8 6 .
C46 C41 C42 119.8(3) . .
C46 C41 N2 116.3(3) . .
C42 C41 N2 123.9(2) . .
C43 C42 C41 119.9(3) . .
C43 C42 H42A 120.1 . .
C41 C42 H42A 120.1 . .
C42 C43 C44 120.4(3) . .
C42 C43 H43A 119.8 . .
C44 C43 H43A 119.8 . .
C45 C44 C43 120.1(3) . .
C45 C44 C49 119.9(2) . .
C43 C44 C49 119.9(3) . .
C44 C45 C46 119.5(3) . .
C44 C45 H45A 120.2 . .
C46 C45 H45A 120.2 . .
C41 C46 C45 120.3(3) . .
C41 C46 H46A 119.9 . .
C45 C46 H46A 119.9 . .
N4 C47 C48 119.8(2) . .
N4 C47 H47A 120.1 . .
C48 C47 H47A 120.1 . .
C47 C48 C49 120.2(2) . .
C47 C48 H48A 119.9 . .
C49 C48 H48A 119.9 . .
C50 C49 C48 119.7(2) . .
C50 C49 C44 117.3(2) . .
C48 C49 C44 123.0(2) . .
C49 C50 C51 119.9(3) . .
C49 C50 H50A 120.1 . .
C51 C50 H50A 120.1 . .
N4 C51 C50 120.4(2) . .
N4 C51 H51A 119.8 . .
C50 C51 H51A 119.8 . .
O1 Co1 O2 100.57(7) . 7_657
O1 Co1 N4 94.62(8) . 3_456
O2 Co1 N4 87.65(7) 7_657 3_456
O1 Co1 O1W 80.68(7) . .
O2 Co1 O1W 177.29(7) 7_657 .
N4 Co1 O1W 89.86(8) 3_456 .
O1 Co1 O3 163.82(7) . 8_556
O2 Co1 O3 94.44(7) 7_657 8_556
N4 Co1 O3 91.97(8) 3_456 8_556
O1W Co1 O3 84.58(7) . 8_556
O1 Co1 N3 86.30(8) . .
O2 Co1 N3 88.79(7) 7_657 .
N4 Co1 N3 176.43(8) 3_456 .
O1W Co1 N3 93.70(7) . .
O3 Co1 N3 88.04(7) 8_556 .
C29 N1 C26' 118.00(14) . 6
C29 N1 C26 118.00(14) . 6
C26' N1 C26 0.0(2) 6 6
C29 N1 C26 118.00(14) . .
C26' N1 C26 123.9(3) 6 .
C26 N1 C26 123.9(3) 6 .
C41 N2 C41 108.4(3) . 6
C41 N2 C38 123.58(15) . .
C41 N2 C38 123.58(15) 6 .
C51 N4 C47 120.0(2) . .
C51 N4 Co1 120.35(17) . 3_544
C47 N4 Co1 119.60(17) . 3_544
C14 O1 Co1 133.05(18) . .
C14 O2 Co1 161.60(17) . 7_657
C15 O3 Co1 134.67(17) . 8_454
Co1 O1W H1W1 109.5 . .
Co1 O1W H1W3 109.3 . .
H1W1 O1W H1W3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.388(3) .
C1 C6 1.391(4) .
C1 C14 1.497(4) .
C2 C3 1.395(4) .
C2 H2 0.9300 .
C3 C4 1.391(4) .
C3 H3 0.9300 .
C4 C5 1.382(4) .
C4 C7 1.519(4) .
C5 C6 1.394(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C16 1.535(4) .
C7 C8 1.539(4) .
C7 C17 1.546(4) .
C8 C9 1.372(4) .
C8 C13 1.396(4) .
C9 C10 1.398(4) .
C9 H9 0.9300 .
C10 C11 1.372(4) .
C10 H10 0.9300 .
C11 C12 1.387(4) .
C11 C15 1.500(4) .
C12 C13 1.392(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O1 1.217(3) .
C14 O2 1.280(3) .
C15 O4 1.251(3) .
C15 O3 1.272(3) .
C16 F1 1.334(3) .
C16 F3 1.336(3) .
C16 F2 1.343(3) .
C17 F4 1.326(3) .
C17 F6 1.334(3) .
C17 F5 1.349(3) .
N3 C22 1.38(2) .
N3 C18 1.400(18) .
N3 Co1 2.204(2) .
C18 C19 1.39(3) .
C18 H18A 0.9599 .
C18 H18B 1.2264 .
C19 C20 1.40(3) .
C19 H19A 0.9601 .
C19 H19B 1.1565 .
C20 C21 1.42(3) .
C20 C23 1.52(3) .
C21 C22 1.36(3) .
C21 H21A 0.9600 .
C21 H21B 1.1058 .
C22 H22A 0.9599 .
C22 H22B 1.1506 .
C23 C24 1.27(4) .
C23 C28 1.42(5) .
C24 C25 1.51(3) .
C24 C24 1.69(4) 2_757
C24 H24A 0.9599 .
C24 H24B 1.0107 .
C25 C26 1.27(2) .
C25 H25A 0.9599 .
C25 H25B 1.0631 .
C26 C27 1.37(3) .
C26 N1 1.497(3) .
C27 C28 1.42(5) .
C27 H27A 0.9600 .
C27 H27B 0.9607 .
C28 H28A 0.9599 .
C28 H28B 1.0063 .
C18' C19' 1.38(3) .
C18' H18A 1.1415 .
C18' H18B 0.9600 .
C19' C20' 1.38(3) .
C19' H19A 1.1456 .
C19' H19B 0.9600 .
C20' C21' 1.36(3) .
C20' C23' 1.43(4) .
C21' C22' 1.42(3) .
C21' H21A 1.1835 .
C21' H21B 0.9600 .
C22' H22A 1.1587 .
C22' H22B 0.9600 .
C23' C28' 1.37(5) .
C23' C24' 1.48(4) .
C24' C25' 1.32(3) .
C24' C24' 1.76(5) 2_757
C24' H24A 0.9820 .
C24' H24B 0.9599 .
C25' C25' 1.91(4) 2_757
C25' H25A 1.0637 .
C25' H25B 0.9599 .
C27' C28' 1.37(4) .
C27' H27A 1.0684 .
C27' H27B 0.9599 .
C28' H28A 0.9776 .
C28' H28B 0.9601 .
C29 C34 1.375(6) .
C29 C34 1.375(6) 6
C29 C30 1.420(6) 6
C29 C30 1.420(6) .
C29 N1 1.454(5) .
C30 C31 1.388(7) .
C30 C30 1.541(10) 6
C30 C34 1.909(8) 6
C30 H30A 0.9600 .
C31 C32 1.411(6) .
C31 C31 1.532(10) 6
C31 C33 1.937(8) 6
C31 H31A 0.9600 .
C32 C33 1.358(6) 6
C32 C33 1.358(6) .
C32 C31 1.411(6) 6
C32 C35 1.509(5) .
C33 C33 1.317(10) 6
C33 C34 1.386(7) .
C33 C31 1.937(8) 6
C33 C34 1.942(7) 6
C33 H33A 0.9599 .
C34 C34 1.404(10) 6
C34 C30 1.909(8) 6
C34 C33 1.942(7) 6
C34 H34A 0.9600 .
C35 C40 1.365(6) .
C35 C40 1.365(6) 6
C35 C36 1.406(6) 6
C35 C36 1.406(6) .
C36 C40 0.943(7) 6
C36 C37 1.393(8) .
C36 C39 1.689(9) 6
C36 H36A 0.9601 .
C37 C39 0.974(7) 6
C37 C38 1.399(6) .
C37 C40 1.719(8) 6
C37 H37A 0.9601 .
C38 C39 1.373(6) .
C38 C39 1.373(6) 6
C38 C37 1.400(6) 6
C38 N2 1.482(4) .
C39 C37 0.974(7) 6
C39 C40 1.426(8) .
C39 C36 1.689(9) 6
C39 H39A 0.9598 .
C40 C36 0.943(7) 6
C40 C37 1.719(8) 6
C40 H40A 0.9600 .
C41 C46 1.378(4) .
C41 C42 1.395(4) .
C41 N2 1.472(3) .
C42 C43 1.381(4) .
C42 H42A 0.9300 .
C43 C44 1.388(3) .
C43 H43A 0.9300 .
C44 C45 1.380(4) .
C44 C49 1.502(3) .
C45 C46 1.403(4) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 N4 1.389(3) .
C47 C48 1.392(4) .
C47 H47A 0.9300 .
C48 C49 1.397(4) .
C48 H48A 0.9300 .
C49 C50 1.382(4) .
C50 C51 1.400(4) .
C50 H50A 0.9300 .
C51 N4 1.379(3) .
C51 H51A 0.9300 .
Co1 O1 1.9825(18) .
Co1 O2 2.1043(18) 7_657
Co1 N4 2.113(2) 3_456
Co1 O1W 2.1481(17) .
Co1 O3 2.1799(18) 8_556
N1 C26' 1.497(3) 6
N1 C26 1.497(3) 6
N2 C41 1.472(3) 6
N4 Co1 2.113(2) 3_544
O2 Co1 2.1043(18) 7_657
O3 Co1 2.1800(18) 8_454
O1W H1W1 0.9600 .
O1W H1W3 0.9600 .
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
C6 C1 C2 C3 -1.0(4) . .
C14 C1 C2 C3 -171.4(2) . .
C1 C2 C3 C4 0.2(4) . .
C2 C3 C4 C5 0.6(4) . .
C2 C3 C4 C7 172.0(3) . .
C3 C4 C5 C6 -0.6(4) . .
C7 C4 C5 C6 -172.9(2) . .
C2 C1 C6 C5 1.0(4) . .
C14 C1 C6 C5 170.3(2) . .
C4 C5 C6 C1 -0.2(4) . .
C5 C4 C7 C16 -179.3(2) . .
C3 C4 C7 C16 8.9(4) . .
C5 C4 C7 C8 -58.3(3) . .
C3 C4 C7 C8 129.9(3) . .
C5 C4 C7 C17 63.4(3) . .
C3 C4 C7 C17 -108.3(3) . .
C4 C7 C8 C9 -48.1(4) . .
C16 C7 C8 C9 76.3(3) . .
C17 C7 C8 C9 -153.6(3) . .
C4 C7 C8 C13 134.1(3) . .
C16 C7 C8 C13 -101.5(3) . .
C17 C7 C8 C13 28.6(3) . .
C13 C8 C9 C10 -0.4(4) . .
C7 C8 C9 C10 -178.0(2) . .
C8 C9 C10 C11 0.1(4) . .
C9 C10 C11 C12 0.6(4) . .
C9 C10 C11 C15 174.9(2) . .
C10 C11 C12 C13 -0.9(4) . .
C15 C11 C12 C13 -175.8(2) . .
C11 C12 C13 C8 0.6(4) . .
C9 C8 C13 C12 0.0(4) . .
C7 C8 C13 C12 178.0(2) . .
C2 C1 C14 O1 -23.6(4) . .
C6 C1 C14 O1 166.6(3) . .
C2 C1 C14 O2 165.7(2) . .
C6 C1 C14 O2 -4.2(4) . .
C10 C11 C15 O4 -23.3(4) . .
C12 C11 C15 O4 151.3(2) . .
C10 C11 C15 O3 169.6(3) . .
C12 C11 C15 O3 -15.8(4) . .
C4 C7 C16 F1 99.2(3) . .
C8 C7 C16 F1 -23.3(3) . .
C17 C7 C16 F1 -156.1(2) . .
C4 C7 C16 F3 -22.6(3) . .
C8 C7 C16 F3 -145.1(2) . .
C17 C7 C16 F3 82.2(3) . .
C4 C7 C16 F2 -142.5(2) . .
C8 C7 C16 F2 95.0(3) . .
C17 C7 C16 F2 -37.7(3) . .
C4 C7 C17 F4 161.3(2) . .
C16 C7 C17 F4 44.0(3) . .
C8 C7 C17 F4 -83.5(3) . .
C4 C7 C17 F6 -69.0(2) . .
C16 C7 C17 F6 173.6(2) . .
C8 C7 C17 F6 46.2(3) . .
C4 C7 C17 F5 46.4(2) . .
C16 C7 C17 F5 -71.0(3) . .
C8 C7 C17 F5 161.5(2) . .
C22 N3 C18 C19 0.5(12) . .
Co1 N3 C18 C19 174.7(8) . .
N3 C18 C19 C20 5.7(19) . .
C18 C19 C20 C21 -8(3) . .
C18 C19 C20 C23 177.0(17) . .
C19 C20 C21 C22 4(3) . .
C23 C20 C21 C22 179(2) . .
C20 C21 C22 N3 2(2) . .
C18 N3 C22 C21 -4.5(13) . .
Co1 N3 C22 C21 -177.9(9) . .
C19 C20 C23 C24 3(4) . .
C21 C20 C23 C24 -172(2) . .
C19 C20 C23 C28 174(3) . .
C21 C20 C23 C28 0(4) . .
C28 C23 C24 C25 16(4) . .
C20 C23 C24 C25 -174(2) . .
C28 C23 C24 C24 161(4) . 2_757
C20 C23 C24 C24 -28(6) . 2_757
C23 C24 C25 C26 -15(3) . .
C24 C24 C25 C26 -176.8(18) 2_757 .
C24 C25 C26 C27 7(3) . .
C24 C25 C26 N1 -174.6(15) . .
C25 C26 C27 C28 0(4) . .
N1 C26 C27 C28 -178(3) . .
C26 C27 C28 C23 0(5) . .
C24 C23 C28 C27 -8(6) . .
C20 C23 C28 C27 180(3) . .
C18' C19' C20' C21' 5(2) . .
C18' C19' C20' C23' -176.2(19) . .
C19' C20' C21' C22' -5(2) . .
C23' C20' C21' C22' 176.4(18) . .
C21' C20' C23' C28' -7(4) . .
C19' C20' C23' C28' 174(3) . .
C21' C20' C23' C24' 158(2) . .
C19' C20' C23' C24' -21(4) . .
C28' C23' C24' C25' -9(4) . .
C20' C23' C24' C25' -175(2) . .
C28' C23' C24' C24' 129(5) . 2_757
C20' C23' C24' C24' -37(6) . 2_757
C23' C24' C25' C25' -168(3) . 2_757
C24' C24' C25' C25' 34.4(16) 2_757 2_757
C20' C23' C28' C27' 172(3) . .
C24' C23' C28' C27' 7(5) . .
C34 C29 C30 C31 2.6(7) . .
C34 C29 C30 C31 56.7(5) 6 .
C30 C29 C30 C31 -67.8(5) 6 .
N1 C29 C30 C31 -178.0(4) . .
C34 C29 C30 C30 70.4(3) . 6
C34 C29 C30 C30 124.5(3) 6 6
N1 C29 C30 C30 -110.2(3) . 6
C34 C29 C30 C34 -54.1(5) . 6
C30 C29 C30 C34 -124.5(3) 6 6
N1 C29 C30 C34 125.3(3) . 6
C29 C30 C31 C32 -0.8(7) . .
C30 C30 C31 C32 -51.8(4) 6 .
C34 C30 C31 C32 36.1(5) 6 .
C29 C30 C31 C31 51.0(4) . 6
C30 C30 C31 C31 0.001(1) 6 6
C34 C30 C31 C31 87.9(2) 6 6
C29 C30 C31 C33 -35.8(5) . 6
C30 C30 C31 C33 -86.8(2) 6 6
C34 C30 C31 C33 1.1(3) 6 6
C30 C31 C32 C33 -54.9(5) . 6
C31 C31 C32 C33 -124.3(3) 6 6
C30 C31 C32 C33 -3.7(7) . .
C31 C31 C32 C33 -73.1(3) 6 .
C33 C31 C32 C33 51.2(5) 6 .
C30 C31 C32 C31 69.4(6) . 6
C33 C31 C32 C31 124.3(3) 6 6
C30 C31 C32 C35 179.1(4) . .
C31 C31 C32 C35 109.7(3) 6 .
C33 C31 C32 C35 -126.0(4) 6 .
C31 C32 C33 C33 -66.8(3) . 6
C31 C32 C33 C33 -127.5(3) 6 6
C35 C32 C33 C33 110.3(3) . 6
C33 C32 C33 C34 73.1(5) 6 .
C31 C32 C33 C34 6.4(7) . .
C31 C32 C33 C34 -54.4(5) 6 .
C35 C32 C33 C34 -176.5(4) . .
C33 C32 C33 C31 127.5(3) 6 6
C31 C32 C33 C31 60.7(5) . 6
C35 C32 C33 C31 -122.2(3) . 6
C33 C32 C33 C34 35.9(3) 6 6
C31 C32 C33 C34 -30.9(4) . 6
C31 C32 C33 C34 -91.6(3) 6 6
C35 C32 C33 C34 146.2(2) . 6
C34 C29 C34 C33 -67.0(6) 6 .
C30 C29 C34 C33 59.4(5) 6 .
C30 C29 C34 C33 -0.1(7) . .
N1 C29 C34 C33 -179.4(4) . .
C30 C29 C34 C34 126.4(3) 6 6
C30 C29 C34 C34 66.9(3) . 6
N1 C29 C34 C34 -112.4(3) . 6
C34 C29 C34 C30 -126.4(3) 6 6
C30 C29 C34 C30 -59.4(4) . 6
N1 C29 C34 C30 121.3(3) . 6
C34 C29 C34 C33 -34.5(3) 6 6
C30 C29 C34 C33 91.8(3) 6 6
C30 C29 C34 C33 32.4(4) . 6
N1 C29 C34 C33 -146.9(3) . 6
C33 C33 C34 C29 52.4(5) 6 .
C32 C33 C34 C29 -4.5(8) . .
C31 C33 C34 C29 -40.8(5) 6 .
C34 C33 C34 C29 52.4(5) 6 .
C33 C33 C34 C34 -0.001(2) 6 6
C32 C33 C34 C34 -56.8(4) . 6
C31 C33 C34 C34 -93.2(2) 6 6
C33 C33 C34 C30 92.0(2) 6 6
C32 C33 C34 C30 35.2(5) . 6
C31 C33 C34 C30 -1.1(3) 6 6
C34 C33 C34 C30 92.0(2) 6 6
C32 C33 C34 C33 -56.8(4) . 6
C31 C33 C34 C33 -93.2(2) 6 6
C34 C33 C34 C33 0.001(2) 6 6
C33 C32 C35 C40 100.0(5) 6 .
C33 C32 C35 C40 30.2(5) . .
C31 C32 C35 C40 -152.6(4) . .
C31 C32 C35 C40 -77.1(5) 6 .
C33 C32 C35 C40 -30.2(5) 6 6
C33 C32 C35 C40 -100.0(5) . 6
C31 C32 C35 C40 77.1(5) . 6
C31 C32 C35 C40 152.6(4) 6 6
C33 C32 C35 C36 145.9(5) 6 6
C33 C32 C35 C36 76.1(6) . 6
C31 C32 C35 C36 -106.8(5) . 6
C31 C32 C35 C36 -31.3(6) 6 6
C33 C32 C35 C36 -76.1(6) 6 .
C33 C32 C35 C36 -145.9(5) . .
C31 C32 C35 C36 31.3(6) . .
C31 C32 C35 C36 106.8(5) 6 .
C40 C35 C36 C40 -75.9(7) . 6
C36 C35 C36 C40 -117.5(6) 6 6
C32 C35 C36 C40 100.1(6) . 6
C40 C35 C36 C37 4.5(9) . .
C40 C35 C36 C37 80.5(8) 6 .
C36 C35 C36 C37 -37.1(9) 6 .
C32 C35 C36 C37 -179.5(5) . .
C40 C35 C36 C39 -28.6(7) . 6
C40 C35 C36 C39 47.3(5) 6 6
C36 C35 C36 C39 -70.2(6) 6 6
C32 C35 C36 C39 147.4(4) . 6
C40 C36 C37 C39 -2.0(7) 6 6
C35 C36 C37 C39 -68.1(7) . 6
C40 C36 C37 C38 61.8(8) 6 .
C35 C36 C37 C38 -4.3(9) . .
C39 C36 C37 C38 63.9(6) 6 .
C35 C36 C37 C40 -66.1(7) . 6
C39 C36 C37 C40 2.0(7) 6 6
C39 C37 C38 C39 77.8(8) 6 .
C36 C37 C38 C39 2.3(10) . .
C40 C37 C38 C39 31.8(7) 6 .
C36 C37 C38 C39 -75.5(7) . 6
C40 C37 C38 C39 -46.0(5) 6 6
C39 C37 C38 C37 119.5(6) 6 6
C36 C37 C38 C37 44.0(9) . 6
C40 C37 C38 C37 73.5(6) 6 6
C39 C37 C38 N2 -98.1(6) 6 .
C36 C37 C38 N2 -173.6(5) . .
C40 C37 C38 N2 -144.1(4) 6 .
C39 C38 C39 C37 119.3(6) 6 6
C37 C38 C39 C37 77.5(8) . 6
N2 C38 C39 C37 -106.4(5) . 6
C39 C38 C39 C40 41.3(9) 6 .
C37 C38 C39 C40 -0.5(10) . .
C37 C38 C39 C40 -78.0(7) 6 .
N2 C38 C39 C40 175.6(5) . .
C39 C38 C39 C36 73.9(7) 6 6
C37 C38 C39 C36 32.1(8) . 6
C37 C38 C39 C36 -45.4(5) 6 6
N2 C38 C39 C36 -151.8(4) . 6
C40 C35 C40 C36 -120.7(6) 6 6
C36 C35 C40 C36 -80.6(7) . 6
C32 C35 C40 C36 103.3(6) . 6
C40 C35 C40 C39 -42.8(9) 6 .
C36 C35 C40 C39 77.9(7) 6 .
C36 C35 C40 C39 -2.7(9) . .
C32 C35 C40 C39 -178.8(5) . .
C40 C35 C40 C37 -75.0(6) 6 6
C36 C35 C40 C37 45.7(5) 6 6
C36 C35 C40 C37 -34.9(7) . 6
C32 C35 C40 C37 149.0(3) . 6
C37 C39 C40 C36 2.0(7) 6 6
C38 C39 C40 C36 69.5(8) . 6
C37 C39 C40 C35 -66.8(7) 6 .
C38 C39 C40 C35 0.7(9) . .
C36 C39 C40 C35 -68.8(6) 6 .
C38 C39 C40 C37 67.5(6) . 6
C36 C39 C40 C37 -2.0(7) 6 6
C46 C41 C42 C43 0.3(4) . .
N2 C41 C42 C43 -178.4(2) . .
C41 C42 C43 C44 -0.9(4) . .
C42 C43 C44 C45 1.1(4) . .
C42 C43 C44 C49 179.1(2) . .
C43 C44 C45 C46 -0.8(4) . .
C49 C44 C45 C46 -178.8(2) . .
C42 C41 C46 C45 0.0(4) . .
N2 C41 C46 C45 178.8(2) . .
C44 C45 C46 C41 0.2(4) . .
N4 C47 C48 C49 -1.7(4) . .
C47 C48 C49 C50 1.0(4) . .
C47 C48 C49 C44 -178.2(2) . .
C45 C44 C49 C50 -23.3(4) . .
C43 C44 C49 C50 158.7(3) . .
C45 C44 C49 C48 155.9(3) . .
C43 C44 C49 C48 -22.1(4) . .
C48 C49 C50 C51 -0.3(4) . .
C44 C49 C50 C51 178.9(2) . .
C49 C50 C51 N4 0.3(4) . .
C22 N3 Co1 O1 -16.3(5) . .
C18 N3 Co1 O1 170.1(5) . .
C22 N3 Co1 O2 84.4(5) . 7_657
C18 N3 Co1 O2 -89.3(5) . 7_657
C22 N3 Co1 N4 88.7(15) . 3_456
C18 N3 Co1 N4 -84.9(15) . 3_456
C22 N3 Co1 O1W -96.7(5) . .
C18 N3 Co1 O1W 89.7(5) . .
C22 N3 Co1 O3 178.8(5) . 8_556
C18 N3 Co1 O3 5.2(5) . 8_556
C34 C29 N1 C26' 125.3(4) . 6
C34 C29 N1 C26' 50.6(5) 6 6
C30 C29 N1 C26' -130.0(3) 6 6
C30 C29 N1 C26' -54.0(4) . 6
C34 C29 N1 C26 125.3(4) . 6
C34 C29 N1 C26 50.6(5) 6 6
C30 C29 N1 C26 -130.0(3) 6 6
C30 C29 N1 C26 -54.0(4) . 6
C34 C29 N1 C26 -50.6(5) . .
C34 C29 N1 C26 -125.3(4) 6 .
C30 C29 N1 C26 54.0(4) 6 .
C30 C29 N1 C26 130.0(3) . .
C25 C26 N1 C29 -98.6(12) . .
C27 C26 N1 C29 79.7(16) . .
C25 C26 N1 C26' 85.7(12) . 6
C27 C26 N1 C26' -96.0(16) . 6
C25 C26 N1 C26 85.7(12) . 6
C27 C26 N1 C26 -96.0(16) . 6
C46 C41 N2 C41 108.3(3) . 6
C42 C41 N2 C41 -72.9(4) . 6
C46 C41 N2 C38 -94.7(4) . .
C42 C41 N2 C38 84.0(4) . .
C39 C38 N2 C41 -141.0(4) . .
C39 C38 N2 C41 -12.5(6) 6 .
C37 C38 N2 C41 35.1(6) . .
C37 C38 N2 C41 171.5(4) 6 .
C39 C38 N2 C41 12.5(6) . 6
C39 C38 N2 C41 141.0(4) 6 6
C37 C38 N2 C41 -171.5(4) . 6
C37 C38 N2 C41 -35.1(6) 6 6
C50 C51 N4 C47 -1.0(4) . .
C50 C51 N4 Co1 177.4(2) . 3_544
C48 C47 N4 C51 1.7(4) . .
C48 C47 N4 Co1 -176.75(19) . 3_544
O2 C14 O1 Co1 -9.4(5) . .
C1 C14 O1 Co1 -178.03(17) . .
O2 Co1 O1 C14 25.5(3) 7_657 .
N4 Co1 O1 C14 -62.9(2) 3_456 .
O1W Co1 O1 C14 -152.0(2) . .
O3 Co1 O1 C14 -176.6(2) 8_556 .
N3 Co1 O1 C14 113.6(2) . .
O1 C14 O2 Co1 -70.1(7) . 7_657
C1 C14 O2 Co1 99.6(5) . 7_657
O4 C15 O3 Co1 3.7(4) . 8_454
C11 C15 O3 Co1 169.21(17) . 8_454
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.024 2462 138 ' '
2 0.000 0.500 -0.024 2462 138 ' '
