#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515635.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_1515635
loop_
_publ_author_name
'Alkordi, Mohamed H.'
'Belof, Jonathan L.'
'Rivera, Edwin'
'Wojtas, Lukasz'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Insight into the construction of metal--organic polyhedra: metal--organic
 cubes as a case study
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1695
_journal_paper_doi               10.1039/c1sc00269d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C138 H178 B12 Co8 F48 N74 O16.75'
_chemical_formula_weight         4654.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-11-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.693(6)
_cell_length_b                   20.047(4)
_cell_length_c                   32.309(7)
_cell_measurement_temperature    100(2)
_cell_volume                     19350(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21764
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    6.323
_exptl_absorpt_correction_T_max  0.5703
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         10552
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1371P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                5226
_reflns_number_total             10552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00269d.txt
_cod_data_source_block           1e
_cod_original_cell_volume        19351(7)
_cod_database_code               1515635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.69859(5) 0.03284(9) 0.55034(6) 0.0315(5) Uani 1 1 d .
Co2 Co 0.88908(5) 0.11974(9) 0.60378(5) 0.0314(5) Uani 1 1 d .
Co3 Co 0.83466(5) 0.39443(9) 0.63749(6) 0.0333(5) Uani 1 1 d .
Co4 Co 0.64338(5) 0.30681(9) 0.58387(5) 0.0318(5) Uani 1 1 d .
B1 B 0.0478(5) 0.3714(9) 0.5834(6) 0.054(4) Uani 1 1 d .
B2 B 0.8071(6) 0.1471(12) 0.7791(7) 0.072(6) Uani 1 1 d .
B3 B 0.7500 0.2500 0.5000 0.025(4) Uiso 1 2 d SD
B4 B 1.0000 0.2894(16) 0.7500 0.068(8) Uani 1 2 d S
B5 B 1.0000 1.0000 0.5000 0.102(11) Uiso 1 2 d SD
B6 B 0.6462(5) 0.2004(7) 0.9345(5) 0.163(15) Uani 1 1 d D
B7 B 0.5860(6) 0.0762(8) 0.7149(6) 0.179 Uiso 1 1 d D
B9 B 0.4689(7) 0.4101(13) 0.8106(8) 0.17(2) Uiso 0.50 1 d PD
C1 C 0.7915(3) 0.0853(5) 0.5621(4) 0.032(3) Uani 1 1 d .
H1 H 0.7886 0.0926 0.5322 0.039 Uiso 1 1 calc R
C2 C 0.7757(3) 0.0612(6) 0.6207(4) 0.038(3) Uani 1 1 d .
C3 C 0.8199(3) 0.0787(6) 0.6332(3) 0.032(3) Uani 1 1 d .
C4 C 0.7418(4) 0.0382(6) 0.6394(4) 0.041(3) Uani 1 1 d .
C5 C 0.7179(4) 0.0218(7) 0.7042(4) 0.060(4) Uani 1 1 d .
C6 C 0.6699(8) 0.0313(17) 0.6684(9) 0.058(9) Uani 0.50 1 d P
C7 C 0.6885(8) -0.0283(19) 0.6732(10) 0.076(11) Uani 0.50 1 d P
C8 C 0.6681(4) -0.0069(6) 0.6266(4) 0.047(4) Uani 1 1 d .
C9 C 0.6880(3) 0.1776(5) 0.5715(3) 0.028(3) Uani 1 1 d .
H9 H 0.7186 0.1907 0.5824 0.034 Uiso 1 1 calc R
C10 C 0.6272(3) 0.1168(6) 0.5444(3) 0.033(3) Uani 1 1 d .
C11 C 0.6145(3) 0.1790(6) 0.5535(3) 0.026(3) Uani 1 1 d .
C12 C 0.5745(3) 0.2149(6) 0.5522(3) 0.028(3) Uani 1 1 d .
C13 C 0.4948(3) 0.2197(6) 0.5388(4) 0.048(3) Uani 1 1 d .
H13A H 0.4904 0.2196 0.5677 0.058 Uiso 1 1 calc R
H13B H 0.4685 0.1984 0.5170 0.058 Uiso 1 1 calc R
C14 C 0.5002(3) 0.2913(6) 0.5248(4) 0.056(4) Uani 1 1 d .
H14A H 0.5026 0.2913 0.4951 0.067 Uiso 1 1 calc R
H14B H 0.4737 0.3180 0.5240 0.067 Uiso 1 1 calc R
C15 C 0.5422(3) 0.3219(6) 0.5574(4) 0.040(3) Uani 1 1 d .
H15A H 0.5477 0.3663 0.5467 0.048 Uiso 1 1 calc R
H15B H 0.5379 0.3279 0.5862 0.048 Uiso 1 1 calc R
C16 C 0.6076(3) 0.0542(6) 0.5239(3) 0.031(3) Uani 1 1 d .
C17 C 0.6189(3) -0.0583(6) 0.5048(4) 0.040(3) Uani 1 1 d .
H17A H 0.6101 -0.0879 0.5251 0.048 Uiso 1 1 calc R
H17B H 0.6430 -0.0805 0.4969 0.048 Uiso 1 1 calc R
C18 C 0.5794(3) -0.0463(6) 0.4642(4) 0.046(3) Uani 1 1 d .
H18A H 0.5672 -0.0895 0.4505 0.056 Uiso 1 1 calc R
H18B H 0.5888 -0.0202 0.4428 0.056 Uiso 1 1 calc R
C19 C 0.5437(3) -0.0085(6) 0.4760(4) 0.047(3) Uani 1 1 d .
H19A H 0.5195 0.0053 0.4489 0.056 Uiso 1 1 calc R
H19B H 0.5304 -0.0376 0.4932 0.056 Uiso 1 1 calc R
C20 C 0.8455(3) 0.2491(6) 0.6154(3) 0.029(3) Uani 1 1 d .
H20 H 0.8161 0.2332 0.6113 0.035 Uiso 1 1 calc R
C21 C 0.9162(3) 0.2512(6) 0.6223(3) 0.031(3) Uani 1 1 d .
C22 C 0.9031(3) 0.3147(6) 0.6276(3) 0.031(3) Uani 1 1 d .
C23 C 0.9220(3) 0.3822(6) 0.6389(4) 0.037(3) Uani 1 1 d .
C24 C 0.9138(3) 0.4918(6) 0.6631(4) 0.042(3) Uani 1 1 d .
H24A H 0.9006 0.5101 0.6844 0.051 Uiso 1 1 calc R
H24B H 0.9053 0.5213 0.6370 0.051 Uiso 1 1 calc R
C25 C 0.9635(4) 0.4899(6) 0.6833(4) 0.055(4) Uani 1 1 d .
H25A H 0.9749 0.5357 0.6913 0.066 Uiso 1 1 calc R
H25B H 0.9718 0.4628 0.7104 0.066 Uiso 1 1 calc R
C26 C 0.9842(4) 0.4613(6) 0.6529(4) 0.057(4) Uani 1 1 d .
H26A H 1.0165 0.4535 0.6685 0.069 Uiso 1 1 calc R
H26B H 0.9813 0.4929 0.6285 0.069 Uiso 1 1 calc R
C27 C 0.9575(3) 0.2135(7) 0.6260(3) 0.032(3) Uani 1 1 d .
C28 C 1.0380(4) 0.2064(7) 0.6439(4) 0.056(4) Uani 1 1 d .
H28A H 1.0604 0.2352 0.6374 0.067 Uiso 1 1 calc R
H28B H 1.0510 0.1901 0.6744 0.067 Uiso 1 1 calc R
C29 C 1.0273(3) 0.1501(7) 0.6138(4) 0.055(4) Uani 1 1 d .
H29A H 1.0539 0.1209 0.6203 0.066 Uiso 1 1 calc R
H29B H 1.0202 0.1668 0.5834 0.066 Uiso 1 1 calc R
C30 C 0.9883(3) 0.1095(6) 0.6168(4) 0.037(3) Uani 1 1 d .
H30A H 0.9789 0.0778 0.5919 0.045 Uiso 1 1 calc R
H30B H 0.9981 0.0833 0.6443 0.045 Uiso 1 1 calc R
C31 C 0.8674(3) 0.1799(6) 0.5130(4) 0.031(3) Uani 1 1 d .
H31 H 0.8636 0.2251 0.5198 0.037 Uiso 1 1 calc R
C32 C 0.8711(3) 0.0899(6) 0.4768(4) 0.034(3) Uani 1 1 d .
C33 C 0.8812(3) 0.0737(6) 0.5202(4) 0.030(3) Uani 1 1 d .
C34 C 0.8962(3) 0.0171(6) 0.5495(4) 0.034(3) Uani 1 1 d .
C35 C 0.9209(4) -0.0988(6) 0.5627(4) 0.059(4) Uani 1 1 d .
H35A H 0.9103 -0.1413 0.5470 0.071 Uiso 1 1 calc R
H35B H 0.9540 -0.0988 0.5732 0.071 Uiso 1 1 calc R
C36 C 0.9044(4) -0.0929(7) 0.6007(4) 0.062(4) Uani 1 1 d .
H36A H 0.8716 -0.0996 0.5906 0.074 Uiso 1 1 calc R
H36B H 0.9184 -0.1281 0.6225 0.074 Uiso 1 1 calc R
C37 C 0.9155(3) -0.0262(6) 0.6217(4) 0.040(3) Uani 1 1 d .
H37A H 0.9012 -0.0216 0.6445 0.048 Uiso 1 1 calc R
H37B H 0.9483 -0.0231 0.6364 0.048 Uiso 1 1 calc R
C38 C 0.8685(3) 0.0585(7) 0.4356(4) 0.035(3) Uani 1 1 d .
C39 C 0.8679(4) 0.0752(6) 0.3620(4) 0.046(3) Uani 1 1 d .
H39A H 0.8859 0.1043 0.3496 0.055 Uiso 1 1 calc R
H39B H 0.8367 0.0753 0.3414 0.055 Uiso 1 1 calc R
C40 C 0.8864(4) 0.0042(6) 0.3664(4) 0.054(4) Uani 1 1 d .
H40A H 0.8825 -0.0141 0.3369 0.065 Uiso 1 1 calc R
H40B H 0.9188 0.0048 0.3834 0.065 Uiso 1 1 calc R
C41 C 0.8632(4) -0.0389(6) 0.3887(4) 0.050(4) Uani 1 1 d .
H41A H 0.8773 -0.0836 0.3938 0.060 Uiso 1 1 calc R
H41B H 0.8315 -0.0441 0.3702 0.060 Uiso 1 1 calc R
C42 C 0.8211(3) 0.4059(6) 0.5400(4) 0.030(3) Uani 1 1 d .
H42 H 0.8323 0.3637 0.5353 0.036 Uiso 1 1 calc R
C43 C 0.8022(3) 0.4913(6) 0.5719(4) 0.034(3) Uani 1 1 d .
C44 C 0.7904(3) 0.5046(6) 0.5281(4) 0.027(3) Uani 1 1 d .
C45 C 0.8025(4) 0.5223(7) 0.6131(5) 0.044(3) Uani 1 1 d .
C46 C 0.8117(4) 0.5064(6) 0.6891(4) 0.049(4) Uani 1 1 d .
H46A H 0.8425 0.5105 0.7102 0.058 Uiso 1 1 calc R
H46B H 0.7956 0.4732 0.7009 0.058 Uiso 1 1 calc R
C47 C 0.7887(5) 0.5720(8) 0.6847(5) 0.084(5) Uani 1 1 d .
H47A H 0.7559 0.5645 0.6729 0.100 Uiso 1 1 calc R
H47B H 0.7957 0.5919 0.7143 0.100 Uiso 1 1 calc R
C48 C 0.8009(5) 0.6201(7) 0.6562(4) 0.065(4) Uani 1 1 d .
H48A H 0.8327 0.6334 0.6694 0.078 Uiso 1 1 calc R
H48B H 0.7821 0.6606 0.6521 0.078 Uiso 1 1 calc R
C49 C 0.7702(3) 0.5575(6) 0.4977(4) 0.032(3) Uani 1 1 d .
C50 C 0.7255(4) 0.6595(6) 0.4769(4) 0.048(3) Uani 1 1 d .
H50A H 0.7256 0.7016 0.4929 0.057 Uiso 1 1 calc R
H50B H 0.6942 0.6477 0.4600 0.057 Uiso 1 1 calc R
C51 C 0.7527(4) 0.6678(6) 0.4460(4) 0.055(4) Uani 1 1 d .
H51A H 0.7376 0.7001 0.4225 0.066 Uiso 1 1 calc R
H51B H 0.7828 0.6854 0.4625 0.066 Uiso 1 1 calc R
C52 C 0.7570(4) 0.6016(6) 0.4260(4) 0.048(3) Uani 1 1 d .
H52A H 0.7270 0.5860 0.4074 0.058 Uiso 1 1 calc R
H52B H 0.7757 0.6067 0.4070 0.058 Uiso 1 1 calc R
C53 C 0.7373(3) 0.3548(5) 0.5948(4) 0.032(3) Uani 1 1 d .
H53 H 0.7326 0.3697 0.5657 0.038 Uiso 1 1 calc R
C54 C 0.7264(4) 0.3115(6) 0.6519(4) 0.040(3) Uani 1 1 d .
C55 C 0.7700(3) 0.3338(6) 0.6642(3) 0.033(3) Uani 1 1 d .
C56 C 0.8085(4) 0.3402(6) 0.7034(4) 0.035(3) Uani 1 1 d .
C57 C 0.8460(4) 0.3285(8) 0.7826(4) 0.071(5) Uani 1 1 d .
H57A H 0.8468 0.3718 0.7975 0.085 Uiso 1 1 calc R
H57B H 0.8446 0.2925 0.8030 0.085 Uiso 1 1 calc R
C58 C 0.8859(4) 0.3208(8) 0.7705(4) 0.064(4) Uani 1 1 d .
H58A H 0.8881 0.2740 0.7616 0.077 Uiso 1 1 calc R
H58B H 0.9126 0.3304 0.7964 0.077 Uiso 1 1 calc R
C59 C 0.8860(3) 0.3663(7) 0.7337(4) 0.048(4) Uani 1 1 d .
H59A H 0.8914 0.4126 0.7449 0.058 Uiso 1 1 calc R
H59B H 0.9110 0.3536 0.7233 0.058 Uiso 1 1 calc R
C60 C 0.6949(4) 0.2771(6) 0.6705(4) 0.033(3) Uani 1 1 d .
C61 C 0.6188(3) 0.2465(6) 0.6586(3) 0.043(3) Uani 1 1 d .
H61A H 0.6135 0.2003 0.6473 0.052 Uiso 1 1 calc R
H61B H 0.5902 0.2714 0.6470 0.052 Uiso 1 1 calc R
C62 C 0.6341(3) 0.2456(6) 0.7085(4) 0.047(3) Uani 1 1 d .
H62A H 0.6352 0.2919 0.7194 0.056 Uiso 1 1 calc R
H62B H 0.6121 0.2206 0.7181 0.056 Uiso 1 1 calc R
C63 C 0.6793(4) 0.2142(7) 0.7281(4) 0.060(4) Uani 1 1 d .
H63A H 0.6899 0.2189 0.7604 0.072 Uiso 1 1 calc R
H63B H 0.6779 0.1661 0.7207 0.072 Uiso 1 1 calc R
C64 C 0.8353(4) 0.2669(8) 0.8936(4) 0.081(5) Uani 1 1 d .
H64A H 0.8046 0.2664 0.8729 0.122 Uiso 1 1 calc R
H64B H 0.8564 0.2634 0.8774 0.122 Uiso 1 1 calc R
H64C H 0.8406 0.3087 0.9103 0.122 Uiso 1 1 calc R
C65 C 0.8853(4) 0.2038(8) 0.9566(5) 0.094(6) Uani 1 1 d .
H65A H 0.8863 0.2296 0.9827 0.141 Uiso 1 1 calc R
H65B H 0.9081 0.2207 0.9450 0.141 Uiso 1 1 calc R
H65C H 0.8911 0.1567 0.9646 0.141 Uiso 1 1 calc R
C66 C 0.8106(4) 0.1677(7) 0.9225(5) 0.060(4) Uani 1 1 d .
H66 H 0.7821 0.1747 0.9009 0.072 Uiso 1 1 calc R
C090 C 0.8594(4) 0.0812(6) 0.6718(4) 0.040(3) Uani 1 1 d .
C097 C 0.9385(3) 0.1023(7) 0.7015(3) 0.046(4) Uani 1 1 d .
H09A H 0.9558 0.1421 0.6986 0.055 Uiso 1 1 calc R
H09B H 0.9563 0.0624 0.7002 0.055 Uiso 1 1 calc R
C120 C 0.8990(4) 0.0597(10) 0.7499(4) 0.106(7) Uani 1 1 d .
H12A H 0.8910 0.0726 0.7759 0.127 Uiso 1 1 calc R
H12B H 0.9114 0.0139 0.7548 0.127 Uiso 1 1 calc R
C128 C 0.9320(4) 0.1043(9) 0.7452(4) 0.103(7) Uani 1 1 d .
H12C H 0.9610 0.0939 0.7682 0.123 Uiso 1 1 calc R
H12D H 0.9237 0.1503 0.7505 0.123 Uiso 1 1 calc R
F5 F 0.0014(2) 0.3683(4) 0.5635(2) 0.070(2) Uani 1 1 d .
F6 F 0.0612(2) 0.4381(4) 0.5782(3) 0.084(3) Uani 1 1 d .
F7 F 0.0682(3) 0.3277(5) 0.5659(3) 0.101(3) Uani 1 1 d .
F8 F 0.0568(2) 0.3625(4) 0.6278(3) 0.086(3) Uani 1 1 d .
F13 F 0.7798(2) 0.1799(5) 0.7970(3) 0.095(3) Uani 1 1 d .
F14 F 0.8041(2) 0.0778(5) 0.7798(2) 0.086(3) Uani 1 1 d .
F15 F 0.8523(2) 0.1624(4) 0.8020(3) 0.092(3) Uani 1 1 d .
F16 F 0.7963(2) 0.1654(4) 0.7358(3) 0.085(3) Uani 1 1 d .
F19 F 0.7597(8) 0.2511(16) 0.5456(3) 0.036(8) Uiso 0.25 1 d PD
F20 F 0.7609(10) 0.2205(15) 0.5413(5) 0.167(13) Uiso 0.50 1 d PD
F21 F 0.7299(6) 0.3071(7) 0.5087(6) 0.093(7) Uiso 0.50 1 d PD
F22 F 0.7500(14) 0.1808(6) 0.4940(12) 0.042(10) Uiso 0.20 1 d PD
F23 F 0.7899(10) 0.276(3) 0.5275(14) 0.046(16) Uiso 0.15 1 d PD
F24 F 0.7654(17) 0.312(3) 0.4913(18) 0.011(12) Uiso 0.10 1 d P
F25 F 0.7992(12) 0.257(2) 0.5183(18) 0.055(15) Uiso 0.20 1 d P
F30 F 0.9631(3) 0.2514(5) 0.7313(3) 0.119(4) Uani 1 1 d .
F31 F 1.0078(2) 0.3307(5) 0.7189(2) 0.086(3) Uani 1 1 d .
F100 F 0.9581(4) 1.0205(13) 0.4847(7) 0.082(7) Uani 0.50 1 d PD
F101 F 1.0074(19) 0.994(3) 0.5446(5) 0.10(3) Uiso 0.20 1 d PD
F102 F 0.9701(4) 0.9446(7) 0.4846(5) 0.102(6) Uani 0.55 1 d PD
F103 F 0.6868(4) 0.2041(5) 0.9281(4) 0.143(4) Uani 1 1 d D
F104 F 0.6251(5) 0.2513(6) 0.9078(6) 0.310(13) Uani 1 1 d D
F105 F 0.6273(3) 0.1432(5) 0.9127(4) 0.142(4) Uani 1 1 d D
F106 F 0.6510(6) 0.2107(9) 0.9775(5) 0.091(6) Uani 0.50 1 d PD
F107 F 0.9745(5) 1.0462(8) 0.5093(6) 0.065(6) Uani 0.55 1 d PD
F110 F 0.6259(9) 0.0697(18) 0.7062(11) 0.112(11) Uiso 0.30 1 d PD
F111 F 0.5956(11) 0.0103(10) 0.7081(11) 0.136(11) Uiso 0.35 1 d PD
F112 F 0.5765(6) 0.0142(8) 0.7272(6) 0.118(6) Uiso 0.60 1 d PD
F118 F 0.4903(8) 0.4508(14) 0.7887(8) 0.131(9) Uiso 0.40 1 d PD
F119 F 0.451(3) 0.364(4) 0.777(2) 0.28(4) Uiso 0.20 1 d PD
F121 F 0.4237(6) 0.3985(10) 0.7903(6) 0.117(7) Uiso 0.50 1 d PD
F122 F 0.4690(10) 0.4757(14) 0.8237(12) 0.165(11) Uiso 0.40 1 d PD
F124 F 0.4697(16) 0.429(3) 0.8519(12) 0.21(2) Uiso 0.30 1 d PD
F125 F 0.4748(9) 0.3600(16) 0.8417(9) 0.140(10) Uiso 0.40 1 d PD
F126 F 0.5007(11) 0.390(2) 0.7929(13) 0.148(14) Uiso 0.30 1 d PD
F128 F 0.597(2) 0.095(3) 0.6780(13) 0.22(2) Uiso 0.30 1 d PD
F129 F 0.5544(4) 0.1080(7) 0.6804(4) 0.142(5) Uiso 0.85 1 d PD
F135 F 0.5526(10) 0.0890(18) 0.7340(11) 0.281(14) Uiso 0.60 1 d PD
F141 F 0.7915(6) 0.2731(16) 0.5000(10) 0.052(8) Uiso 0.30 1 d PD
F556 F 0.6122(5) 0.1105(8) 0.7521(5) 0.213(6) Uiso 1 1 d D
N1 N 0.8293(3) 0.0942(4) 0.5953(3) 0.028(2) Uani 1 1 d .
N2 N 0.7579(3) 0.0649(4) 0.5752(3) 0.033(2) Uani 1 1 d .
N3 N 0.8960(2) 0.1006(4) 0.6642(3) 0.031(2) Uani 1 1 d .
N4 N 0.8583(3) 0.0607(7) 0.7101(4) 0.076(5) Uani 1 1 d .
N5 N 0.7504(3) 0.0427(7) 0.6832(4) 0.055(4) Uani 1 1 d .
N6 N 0.7054(3) 0.0160(5) 0.6112(3) 0.030(2) Uani 1 1 d .
N7 N 0.6732(3) 0.1175(5) 0.5556(3) 0.032(2) Uani 1 1 d .
N8 N 0.6529(3) 0.2174(4) 0.5698(3) 0.029(2) Uani 1 1 d .
N9 N 0.5354(3) 0.1838(5) 0.5413(3) 0.041(3) Uani 1 1 d .
N10 N 0.5812(2) 0.2777(5) 0.5625(3) 0.032(2) Uani 1 1 d .
N11 N 0.6354(3) 0.0063(5) 0.5268(3) 0.032(2) Uani 1 1 d .
N12 N 0.5633(5) 0.0496(5) 0.5016(5) 0.045(4) Uani 1 1 d .
N13 N 0.7061(3) 0.3262(4) 0.6073(3) 0.032(2) Uani 1 1 d .
N14 N 0.7760(3) 0.3604(5) 0.6274(3) 0.033(2) Uani 1 1 d .
N15 N 0.8441(3) 0.3643(4) 0.6965(3) 0.030(2) Uani 1 1 d .
N16 N 0.8065(3) 0.3255(6) 0.7431(4) 0.062(4) Uani 1 1 d .
N17 N 0.7098(3) 0.2491(6) 0.7094(4) 0.050(3) Uani 1 1 d .
N18 N 0.6529(3) 0.2784(5) 0.6437(3) 0.035(3) Uani 1 1 d .
N19 N 0.8585(2) 0.3124(5) 0.6240(3) 0.027(2) Uani 1 1 d .
N20 N 0.8790(3) 0.2116(4) 0.6137(2) 0.028(2) Uani 1 1 d .
N21 N 0.8962(3) 0.4243(5) 0.6499(3) 0.034(2) Uani 1 1 d .
N22 N 0.9617(3) 0.3968(5) 0.6349(3) 0.050(3) Uani 1 1 d .
N23 N 0.9498(3) 0.1509(5) 0.6160(3) 0.027(2) Uani 1 1 d .
N24 N 0.9968(3) 0.2455(5) 0.6391(3) 0.042(3) Uani 1 1 d .
N25 N 0.8204(2) 0.4274(5) 0.5790(3) 0.029(2) Uani 1 1 d .
N26 N 0.8041(3) 0.4512(5) 0.5085(3) 0.033(2) Uani 1 1 d .
N27 N 0.7772(2) 0.5522(4) 0.4599(3) 0.029(2) Uani 1 1 d .
N28 N 0.7465(3) 0.6061(5) 0.5077(3) 0.040(3) Uani 1 1 d .
N29 N 0.7934(3) 0.5865(6) 0.6136(3) 0.049(3) Uani 1 1 d .
N30 N 0.8138(3) 0.4829(5) 0.6472(3) 0.039(3) Uani 1 1 d .
N31 N 0.8779(2) 0.1314(5) 0.5428(3) 0.028(2) Uani 1 1 d .
N32 N 0.8628(2) 0.1583(5) 0.4727(3) 0.030(2) Uani 1 1 d .
N33 N 0.8686(3) 0.1022(5) 0.4046(3) 0.035(2) Uani 1 1 d .
N34 N 0.8662(4) -0.0078(6) 0.4311(4) 0.049(3) Uani 1 1 d .
N35 N 0.9036(3) -0.0414(5) 0.5322(3) 0.040(3) Uani 1 1 d .
N36 N 0.9010(3) 0.0292(5) 0.5905(3) 0.036(2) Uani 1 1 d .
N37 N 0.8418(3) 0.2105(5) 0.9238(3) 0.046(3) Uani 1 1 d .
O1 O 0.8145(3) 0.1188(5) 0.9467(3) 0.057(2) Uani 1 1 d .
O2 O 0.4481(3) 0.0696(5) 0.9019(3) 0.076(3) Uani 1 1 d .
O400 O 0.4908(12) 0.300(2) 0.8489(13) 0.048(11) Uiso 0.20 1 d P
O401 O 0.507(4) 0.217(8) 0.835(4) 0.17(5) Uiso 0.20 1 d P
O402 O 0.537(3) 0.167(5) 0.863(3) 0.07(3) Uiso 0.10 1 d P
O403 O 0.5277(19) 0.214(4) 0.833(2) 0.062(17) Uiso 0.20 1 d P
O404 O 0.5623(17) 0.198(3) 0.8041(15) 0.069(15) Uiso 0.20 1 d P
O405 O 0.553(4) 0.272(7) 0.788(4) 0.10(4) Uiso 0.10 1 d P
O406 O 0.511(3) 0.269(5) 0.826(2) 0.13(3) Uiso 0.20 1 d P
O500 O 0.667(3) 0.408(5) 0.756(3) 0.09(3) Uiso 0.15 1 d P
O501 O 0.695(2) 0.393(3) 0.7604(16) 0.070(15) Uiso 0.20 1 d P
O505 O 0.691(2) 0.306(3) 0.8249(18) 0.14(2) Uiso 0.25 1 d P
O506 O 0.7258(15) 0.359(2) 0.7719(18) 0.051(12) Uiso 0.20 1 d P
O508 O 0.7513(7) 0.3476(11) 0.8031(8) 0.090(6) Uiso 0.50 1 d P
O509 O 0.6872(8) 0.3670(14) 0.7975(8) 0.106(8) Uiso 0.50 1 d P
O510 O 0.6924(11) 0.423(2) 0.8117(11) 0.038(10) Uiso 0.20 1 d P
O512 O 0.6553(19) 0.315(3) 0.8295(17) 0.21(2) Uiso 0.35 1 d P
O513 O 0.7235(17) 0.382(3) 0.7498(18) 0.078(17) Uiso 0.20 1 d P
O514 O 0.6545(15) 0.387(2) 0.8062(14) 0.248(18) Uiso 0.50 1 d P
O515 O 0.677(2) 0.439(4) 0.752(2) 0.09(2) Uiso 0.20 1 d P
O517 O 0.586(3) 0.322(5) 0.787(3) 0.16(3) Uiso 0.18 1 d P
O600 O 0.7182(9) 0.3174(14) 0.8172(9) 0.122(9) Uiso 0.50 1 d P
O604 O 0.535(3) 0.187(5) 0.800(3) 0.06(3) Uiso 0.10 1 d P
O602 O 0.547(4) 0.243(5) 0.809(3) 0.04(3) Uiso 0.10 1 d P
O608 O 0.568(2) 0.147(4) 0.778(3) 0.23(3) Uiso 0.25 1 d P
O607 O 0.491(3) 0.327(6) 0.820(4) 0.08(3) Uiso 0.10 1 d P
O606 O 0.514(3) 0.233(5) 0.858(3) 0.05(3) Uiso 0.10 1 d P
O605 O 0.502(5) 0.164(8) 0.845(5) 0.13(5) Uiso 0.10 1 d P
O601 O 0.590(3) 0.265(5) 0.809(3) 0.06(3) Uiso 0.10 1 d P
O603 O 0.529(3) 0.236(4) 0.812(2) 0.006(17) Uiso 0.10 1 d P
H501 H 0.736(3) 0.234(4) 0.727(3) 0.008 Uiso 1 1 d .
H502 H 0.737(3) 0.601(4) 0.531(3) 0.008 Uiso 1 1 d .
H503 H 0.841(3) 0.034(4) 0.716(3) 0.008 Uiso 1 1 d .
H605 H 0.769(3) 0.057(5) 0.698(3) 0.008 Uiso 1 1 d .
H606 H 0.785(3) 0.320(5) 0.747(3) 0.008 Uiso 1 1 d .
H602 H 0.558(5) 0.074(6) 0.497(5) 0.008 Uiso 1 1 d .
H600 H 0.790(3) 0.609(5) 0.592(3) 0.008 Uiso 1 1 d .
H604 H 1.011(2) 0.308(4) 0.671(2) 0.008 Uiso 1 1 d .
H601 H 0.534(3) 0.147(4) 0.551(3) 0.008 Uiso 1 1 d .
H607 H 0.857(3) -0.021(5) 0.445(3) 0.008 Uiso 1 1 d .
O111 O 1.0086(8) 0.9787(14) 0.5559(10) 0.035(9) Uiso 0.35(2) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
N2 Co1 N26 94.2(4) . 7_656
N2 Co1 N7 92.8(4) . .
N26 Co1 N7 93.4(4) 7_656 .
N2 Co1 N6 82.5(4) . .
N26 Co1 N6 176.3(3) 7_656 .
N7 Co1 N6 88.4(4) . .
N2 Co1 N27 88.7(3) . 7_656
N26 Co1 N27 82.3(4) 7_656 7_656
N7 Co1 N27 175.6(4) . 7_656
N6 Co1 N27 96.0(4) . 7_656
N2 Co1 N11 175.0(4) . .
N26 Co1 N11 87.7(3) 7_656 .
N7 Co1 N11 82.5(4) . .
N6 Co1 N11 95.7(3) . .
N27 Co1 N11 96.1(4) 7_656 .
N1 Co2 N31 93.0(3) . .
N1 Co2 N20 94.0(3) . .
N31 Co2 N20 94.1(4) . .
N1 Co2 N3 82.2(3) . .
N31 Co2 N3 174.2(4) . .
N20 Co2 N3 89.5(4) . .
N1 Co2 N36 88.5(3) . .
N31 Co2 N36 82.4(4) . .
N20 Co2 N36 175.8(4) . .
N3 Co2 N36 94.2(4) . .
N1 Co2 N23 175.5(4) . .
N31 Co2 N23 89.9(3) . .
N20 Co2 N23 82.3(4) . .
N3 Co2 N23 95.1(3) . .
N36 Co2 N23 95.4(4) . .
N14 Co3 N25 93.4(3) . .
N14 Co3 N19 95.2(4) . .
N25 Co3 N19 93.0(4) . .
N14 Co3 N15 83.0(3) . .
N25 Co3 N15 175.0(3) . .
N19 Co3 N15 90.8(4) . .
N14 Co3 N21 176.4(4) . .
N25 Co3 N21 89.3(3) . .
N19 Co3 N21 82.3(4) . .
N15 Co3 N21 94.4(3) . .
N14 Co3 N30 89.4(4) . .
N25 Co3 N30 82.1(4) . .
N19 Co3 N30 173.5(4) . .
N15 Co3 N30 94.3(4) . .
N21 Co3 N30 93.3(4) . .
N8 Co4 N32 95.2(4) . 7_656
N8 Co4 N13 93.4(4) . .
N32 Co4 N13 93.8(4) 7_656 .
N8 Co4 N33 177.1(4) . 7_656
N32 Co4 N33 82.8(4) 7_656 7_656
N13 Co4 N33 88.7(4) . 7_656
N8 Co4 N18 88.7(4) . .
N32 Co4 N18 174.8(4) 7_656 .
N13 Co4 N18 82.5(4) . .
N33 Co4 N18 93.5(4) 7_656 .
N8 Co4 N10 81.6(4) . .
N32 Co4 N10 90.1(3) 7_656 .
N13 Co4 N10 174.0(4) . .
N33 Co4 N10 96.3(4) 7_656 .
N18 Co4 N10 93.9(3) . .
N1 C1 N2 112.7(10) . .
C3 C2 N2 108.2(9) . .
C3 C2 C4 140.9(12) . .
N2 C2 C4 110.9(9) . .
C2 C3 N1 107.3(9) . .
C2 C3 C090 140.5(11) . .
N1 C3 C090 112.0(9) . .
N6 C4 N5 125.8(10) . .
N6 C4 C2 114.9(11) . .
N5 C4 C2 119.3(11) . .
N5 C5 C7 104.9(13) . .
N5 C5 C6 106.2(13) . .
C7 C5 C6 50.5(15) . .
C7 C6 C8 62.3(19) . .
C7 C6 C5 61.5(19) . .
C8 C6 C5 108.9(18) . .
C6 C7 C8 66.1(18) . .
C6 C7 C5 68(2) . .
C8 C7 C5 116(2) . .
C7 C8 N6 107.5(12) . .
C7 C8 C6 51.7(16) . .
N6 C8 C6 109.7(12) . .
N7 C9 N8 109.6(9) . .
C11 C10 N7 107.2(10) . .
C11 C10 C16 140.2(10) . .
N7 C10 C16 112.3(10) . .
C10 C11 N8 107.5(9) . .
C10 C11 C12 139.8(10) . .
N8 C11 C12 112.6(9) . .
N10 C12 N9 125.6(10) . .
N10 C12 C11 114.0(9) . .
N9 C12 C11 120.4(10) . .
N9 C13 C14 107.4(9) . .
C15 C14 C13 109.4(10) . .
N10 C15 C14 109.9(9) . .
N11 C16 N12 123.6(12) . .
N11 C16 C10 115.6(9) . .
N12 C16 C10 120.7(11) . .
N11 C17 C18 109.7(10) . .
C17 C18 C19 109.7(9) . .
N12 C19 C18 109.4(10) . .
N20 C20 N19 110.6(9) . .
C22 C21 N20 106.7(9) . .
C22 C21 C27 139.7(11) . .
N20 C21 C27 113.4(10) . .
C21 C22 N19 107.6(10) . .
C21 C22 C23 140.3(10) . .
N19 C22 C23 111.9(10) . .
N21 C23 N22 125.3(11) . .
N21 C23 C22 114.9(9) . .
N22 C23 C22 119.6(10) . .
N21 C24 C25 110.2(9) . .
C26 C25 C24 111.2(11) . .
C25 C26 N22 109.5(9) . .
N23 C27 N24 128.2(10) . .
N23 C27 C21 112.8(9) . .
N24 C27 C21 119.0(11) . .
C29 C28 N24 109.8(10) . .
C28 C29 C30 112.9(10) . .
N23 C30 C29 112.8(9) . .
N31 C31 N32 112.8(11) . .
C33 C32 N32 107.6(9) . .
C33 C32 C38 139.4(13) . .
N32 C32 C38 112.9(11) . .
C32 C33 N31 107.9(10) . .
C32 C33 C34 140.1(12) . .
N31 C33 C34 111.9(10) . .
N36 C34 N35 127.0(11) . .
N36 C34 C33 114.8(11) . .
N35 C34 C33 118.2(11) . .
C36 C35 N35 109.2(10) . .
C37 C36 C35 110.7(11) . .
N36 C37 C36 113.3(10) . .
N33 C38 N34 125.8(11) . .
N33 C38 C32 113.1(12) . .
N34 C38 C32 121.1(12) . .
N33 C39 C40 111.7(9) . .
C41 C40 C39 110.7(9) . .
C40 C41 N34 108.6(10) . .
N26 C42 N25 111.7(11) . .
C44 C43 N25 107.8(9) . .
C44 C43 C45 140.9(12) . .
N25 C43 C45 111.3(11) . .
C43 C44 N26 107.7(10) . .
C43 C44 C49 139.1(11) . .
N26 C44 C49 113.2(10) . .
N30 C45 N29 125.3(12) . .
N30 C45 C43 115.3(13) . .
N29 C45 C43 119.3(13) . .
N30 C46 C47 111.8(10) . .
C48 C47 C46 114.5(12) . .
C47 C48 N29 106.8(12) . .
N27 C49 N28 124.5(11) . .
N27 C49 C44 113.4(10) . .
N28 C49 C44 122.1(10) . .
N28 C50 C51 107.3(9) . .
C52 C51 C50 109.6(10) . .
N27 C52 C51 110.9(10) . .
N13 C53 N14 112.4(10) . .
C55 C54 N13 107.4(9) . .
C55 C54 C60 140.6(12) . .
N13 C54 C60 112.0(9) . .
N14 C55 C54 106.9(9) . .
N14 C55 C56 113.9(10) . .
C54 C55 C56 139.1(11) . .
N15 C56 N16 124.1(10) . .
N15 C56 C55 114.1(9) . .
N16 C56 C55 121.8(10) . .
C58 C57 N16 109.3(10) . .
C57 C58 C59 112.4(11) . .
N15 C59 C58 113.2(9) . .
N17 C60 N18 126.6(10) . .
N17 C60 C54 120.5(10) . .
N18 C60 C54 112.9(10) . .
N18 C61 C62 110.0(8) . .
C63 C62 C61 112.1(9) . .
N17 C63 C62 107.0(10) . .
O1 C66 N37 126.1(13) . .
N4 C090 N3 124.6(10) . .
N4 C090 C3 120.9(10) . .
N3 C090 C3 114.3(9) . .
N3 C097 C128 113.4(9) . .
C128 C120 N4 111.0(12) . .
C120 C128 C097 114.9(13) . .
C1 N1 C3 106.3(9) . .
C1 N1 Co2 138.1(7) . .
C3 N1 Co2 115.5(7) . .
C1 N2 C2 105.5(8) . .
C1 N2 Co1 138.8(8) . .
C2 N2 Co1 115.2(6) . .
C090 N3 C097 118.1(9) . .
C090 N3 Co2 115.8(7) . .
C097 N3 Co2 125.9(7) . .
C090 N4 C120 121.8(10) . .
C4 N5 C5 122.4(9) . .
C4 N6 C8 119.2(9) . .
C4 N6 Co1 115.5(8) . .
C8 N6 Co1 123.9(7) . .
C9 N7 C10 108.4(9) . .
C9 N7 Co1 137.1(7) . .
C10 N7 Co1 114.0(8) . .
C9 N8 C11 107.2(8) . .
C9 N8 Co4 137.6(7) . .
C11 N8 Co4 115.2(7) . .
C12 N9 C13 120.8(10) . .
C12 N10 C15 119.3(8) . .
C12 N10 Co4 116.1(7) . .
C15 N10 Co4 124.6(7) . .
C16 N11 C17 119.5(9) . .
C16 N11 Co1 114.3(8) . .
C17 N11 Co1 124.9(7) . .
H602 N12 C16 104(10) . .
H602 N12 C19 124(10) . .
C16 N12 C19 122.3(12) . .
C53 N13 C54 106.1(9) . .
C53 N13 Co4 138.8(8) . .
C54 N13 Co4 114.9(6) . .
C53 N14 C55 107.3(9) . .
C53 N14 Co3 139.1(8) . .
C55 N14 Co3 113.6(7) . .
C56 N15 C59 117.8(9) . .
C56 N15 Co3 115.1(7) . .
C59 N15 Co3 127.1(7) . .
C56 N16 C57 122.0(9) . .
C60 N17 C63 121.2(9) . .
C60 N18 C61 117.9(9) . .
C60 N18 Co4 116.4(7) . .
C61 N18 Co4 124.6(7) . .
C20 N19 C22 106.8(9) . .
C20 N19 Co3 137.9(7) . .
C22 N19 Co3 114.9(8) . .
C20 N20 C21 108.2(9) . .
C20 N20 Co2 137.5(8) . .
C21 N20 Co2 114.3(7) . .
C23 N21 C24 117.6(9) . .
C23 N21 Co3 114.8(8) . .
C24 N21 Co3 126.7(7) . .
C23 N22 C26 119.6(10) . .
C27 N23 C30 117.2(8) . .
C27 N23 Co2 116.8(7) . .
C30 N23 Co2 125.9(7) . .
C27 N24 C28 118.2(10) . .
C42 N25 C43 106.1(9) . .
C42 N25 Co3 138.4(9) . .
C43 N25 Co3 115.4(7) . .
C42 N26 C44 106.6(9) . .
C42 N26 Co1 138.4(8) . 7_656
C44 N26 Co1 114.2(8) . 7_656
C49 N27 C52 118.3(9) . .
C49 N27 Co1 115.3(8) . 7_656
C52 N27 Co1 124.6(7) . 7_656
C49 N28 C50 122.3(10) . .
H600 N29 C45 120(7) . .
H600 N29 C48 119(7) . .
C45 N29 C48 119.3(11) . .
C45 N30 C46 120.4(11) . .
C45 N30 Co3 115.2(9) . .
C46 N30 Co3 124.4(8) . .
C31 N31 C33 105.9(9) . .
C31 N31 Co2 139.1(9) . .
C33 N31 Co2 115.0(8) . .
C31 N32 C32 105.7(9) . .
C31 N32 Co4 139.5(9) . 7_656
C32 N32 Co4 114.1(7) . 7_656
C38 N33 C39 117.3(10) . .
C38 N33 Co4 115.2(8) . 7_656
C39 N33 Co4 126.0(8) . 7_656
C38 N34 C41 120.3(11) . .
C34 N35 C35 118.2(10) . .
C34 N36 C37 117.4(10) . .
C34 N36 Co2 115.8(8) . .
C37 N36 Co2 126.8(8) . .
C66 N37 C65 119.6(12) . .
C66 N37 C64 123.7(11) . .
C65 N37 C64 116.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.894(8) .
Co1 N26 1.901(9) 7_656
Co1 N7 1.911(9) .
Co1 N6 1.934(8) .
Co1 N27 1.942(9) 7_656
Co1 N11 1.964(8) .
Co2 N1 1.891(8) .
Co2 N31 1.897(9) .
Co2 N20 1.913(9) .
Co2 N3 1.928(8) .
Co2 N36 1.930(10) .
Co2 N23 1.936(8) .
Co3 N14 1.905(8) .
Co3 N25 1.908(8) .
Co3 N19 1.921(9) .
Co3 N15 1.926(8) .
Co3 N21 1.951(8) .
Co3 N30 1.955(10) .
Co4 N8 1.899(9) .
Co4 N32 1.906(9) 7_656
Co4 N13 1.917(8) .
Co4 N33 1.925(10) 7_656
Co4 N18 1.941(8) .
Co4 N10 1.946(8) .
B1 F7 1.324(17) .
B1 F8 1.376(17) .
B1 F5 1.396(15) .
B1 F6 1.430(17) .
B2 F13 1.36(2) .
B2 F16 1.375(19) .
B2 F14 1.39(2) .
B2 F15 1.411(19) .
B3 F21 1.383(9) 7_656
B3 F21 1.383(9) .
B3 F23 1.384(11) 7_656
B3 F23 1.384(11) .
B3 F141 1.393(10) .
B3 F141 1.393(10) 7_656
B3 F20 1.394(10) 7_656
B3 F20 1.394(10) .
B3 F22 1.400(10) .
B3 F22 1.400(10) 7_656
B3 F19 1.402(10) 7_656
B3 F19 1.402(10) .
B4 F30 1.358(17) .
B4 F30 1.358(17) 2_756
B4 F31 1.385(18) 2_756
B4 F31 1.385(18) .
B5 F100 1.319(9) .
B5 F100 1.319(9) 5_776
B5 F107 1.328(9) .
B5 F107 1.328(9) 5_776
B5 F101 1.384(11) 5_776
B5 F101 1.384(11) .
B5 F102 1.437(9) .
B5 F102 1.437(9) 5_776
B5 O111 1.79(3) 5_776
B6 F104 1.360(10) .
B6 F106 1.361(10) .
B6 F103 1.373(10) .
B6 F105 1.373(10) .
B7 F112 1.368(10) .
B7 F129 1.382(10) .
B7 F111 1.390(10) .
B7 F110 1.392(10) .
B7 F556 1.393(10) .
B7 F128 1.394(11) .
B7 F135 1.414(10) .
B9 F126 1.377(11) .
B9 F124 1.382(11) .
B9 F122 1.382(11) .
B9 F121 1.382(11) .
B9 F119 1.385(11) .
B9 F125 1.386(8) .
B9 F118 1.397(10) .
C1 N1 1.326(12) .
C1 N2 1.335(11) .
C2 C3 1.368(13) .
C2 N2 1.389(13) .
C2 C4 1.472(14) .
C3 N1 1.389(12) .
C3 C090 1.443(15) .
C4 N6 1.287(13) .
C4 N5 1.352(15) .
C5 N5 1.471(15) .
C5 C7 1.50(3) .
C5 C6 1.59(3) .
C6 C7 1.32(4) .
C6 C8 1.54(3) .
C7 C8 1.49(3) .
C8 N6 1.501(12) .
C9 N7 1.333(12) .
C9 N8 1.356(12) .
C10 C11 1.372(14) .
C10 N7 1.379(11) .
C10 C16 1.460(15) .
C11 N8 1.386(11) .
C11 C12 1.446(13) .
C12 N10 1.302(12) .
C12 N9 1.326(13) .
C13 N9 1.452(13) .
C13 C14 1.529(16) .
C14 C15 1.523(14) .
C15 N10 1.486(12) .
C16 N11 1.284(12) .
C16 N12 1.350(19) .
C17 N11 1.486(13) .
C17 C18 1.500(14) .
C18 C19 1.513(14) .
C19 N12 1.443(18) .
C20 N20 1.319(11) .
C20 N19 1.335(12) .
C21 C22 1.369(14) .
C21 N20 1.371(12) .
C21 C27 1.479(14) .
C22 N19 1.379(11) .
C22 C23 1.474(15) .
C23 N21 1.304(13) .
C23 N22 1.338(12) .
C24 N21 1.470(13) .
C24 C25 1.490(14) .
C25 C26 1.468(15) .
C26 N22 1.497(14) .
C27 N23 1.299(13) .
C27 N24 1.339(12) .
C28 C29 1.452(15) .
C28 N24 1.488(13) .
C29 C30 1.509(14) .
C30 N23 1.467(12) .
C31 N31 1.329(13) .
C31 N32 1.334(12) .
C32 C33 1.369(14) .
C32 N32 1.394(13) .
C32 C38 1.450(15) .
C33 N31 1.390(13) .
C33 C34 1.451(15) .
C34 N36 1.306(13) .
C34 N35 1.354(14) .
C35 C36 1.491(15) .
C35 N35 1.494(14) .
C36 C37 1.489(15) .
C37 N36 1.466(13) .
C38 N33 1.332(14) .
C38 N34 1.337(15) .
C39 N33 1.470(13) .
C39 C40 1.529(15) .
C40 C41 1.468(14) .
C41 N34 1.477(15) .
C42 N26 1.336(13) .
C42 N25 1.340(12) .
C43 C44 1.366(14) .
C43 N25 1.392(13) .
C43 C45 1.465(16) .
C44 N26 1.385(13) .
C44 C49 1.442(14) .
C45 N30 1.304(14) .
C45 N29 1.320(15) .
C46 N30 1.455(13) .
C46 C47 1.490(16) .
C47 C48 1.472(17) .
C48 N29 1.478(15) .
C49 N27 1.317(12) .
C49 N28 1.334(13) .
C50 N28 1.461(14) .
C50 C51 1.531(14) .
C51 C52 1.502(15) .
C52 N27 1.457(13) .
C53 N13 1.317(11) .
C53 N14 1.329(12) .
C54 C55 1.380(14) .
C54 N13 1.400(13) .
C54 C60 1.493(14) .
C55 N14 1.374(12) .
C55 C56 1.440(15) .
C56 N15 1.315(12) .
C56 N16 1.336(13) .
C57 C58 1.453(14) .
C57 N16 1.459(15) .
C58 C59 1.499(15) .
C59 N15 1.463(12) .
C60 N17 1.312(13) .
C60 N18 1.324(13) .
C61 N18 1.469(12) .
C61 C62 1.518(14) .
C62 C63 1.498(14) .
C63 N17 1.477(13) .
C64 N37 1.463(14) .
C65 N37 1.438(14) .
C66 O1 1.233(14) .
C66 N37 1.299(14) .
C090 N4 1.317(13) .
C090 N3 1.322(12) .
C097 N3 1.477(12) .
C097 C128 1.494(15) .
C120 C128 1.422(18) .
C120 N4 1.489(15) .
N12 H602 0.51(12) .
N26 Co1 1.901(9) 7_656
N27 Co1 1.942(9) 7_656
N29 H600 0.81(8) .
N32 Co4 1.906(9) 7_656
N33 Co4 1.925(9) 7_656
