#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/78/1517853.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_1517853
loop_
_publ_author_name
'Velasco, V.'
'Aguilà, D.'
'Barrios, L. A.'
'Borilovic, I.'
'Roubeau, O.'
'Ribas-Ariño, J.'
'Fumanal, M.'
'Teat, S. J.'
'Aromí, G.'
_publ_section_title
;
 New coordination features; a bridging pyridine and the forced shortest
 non-covalent distance between two CO32−species
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              123
_journal_paper_doi               10.1039/C4SC02491E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C144 H108 Co8 Na4 N14 O34, 10(C5 H5 N), 2(B F4)'
_chemical_formula_sum            'C194 H158 B2 Co8 F8 N24 Na4 O34'
_chemical_formula_weight         4106.47
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.780(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4101(7)
_cell_length_b                   17.6277(7)
_cell_length_c                   30.4003(12)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.36
_cell_volume                     9445.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            135593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.650
_diffrn_reflns_theta_max         25.745
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             3955
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         17983
_refine_ls_number_restraints     598
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0895
_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)+(0.1658P)²+24.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13864
_reflns_number_total             17983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc02491e2.cif
_cod_data_source_block           vv253_a
_cod_depositor_comments
'Adding full bibliography for 1517851--1517853.cif.'
_cod_database_code               1517853
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.941
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22848(4) 0.33662(5) 0.66920(3) 0.0574(2) Uani 1 1 d . . . . .
Co2 Co 0.53232(4) 0.34168(4) 0.61338(2) 0.0422(2) Uani 1 1 d . . . . .
Co3 Co 0.51209(4) 0.50976(4) 0.64339(2) 0.0447(2) Uani 1 1 d . . . . .
Co4 Co 0.73149(4) 0.54019(4) 0.51196(2) 0.04114(19) Uani 1 1 d . . . . .
Na1 Na 0.32239(12) 0.40466(12) 0.59103(7) 0.0487(5) Uani 1 1 d . . . . .
Na2A Na 0.6175(4) 0.4891(3) 0.56259(19) 0.0691(16) Uani 0.5 1 d . U P A 1
Na2B Na 0.6491(3) 0.4768(2) 0.59076(19) 0.0460(9) Uani 0.5 1 d . U P A 2
O1 O 0.1970(3) 0.2425(4) 0.68413(19) 0.0763(14) Uani 1 1 d . . . . .
O2 O 0.2801(2) 0.2958(2) 0.62898(14) 0.0526(9) Uani 1 1 d . . . . .
O3 O 0.42044(19) 0.3096(2) 0.61083(12) 0.0451(8) Uani 1 1 d . . . . .
O4 O 0.6158(2) 0.3531(2) 0.57832(13) 0.0456(8) Uani 1 1 d . . . . .
O5 O 0.7055(2) 0.4358(2) 0.53295(12) 0.0442(8) Uani 1 1 d . . . . .
O6 O 0.7617(2) 0.4926(2) 0.46111(13) 0.0514(9) Uani 1 1 d . . . . .
O7 O 0.1826(3) 0.3792(4) 0.71089(15) 0.0743(14) Uani 1 1 d . . . . .
O8 O 0.2642(2) 0.4311(2) 0.65467(12) 0.0503(9) Uani 1 1 d . . . . .
O9 O 0.3975(2) 0.4925(2) 0.64400(13) 0.0492(9) Uani 1 1 d . . . . .
O10 O 0.5895(2) 0.5721(2) 0.61658(14) 0.0509(9) Uani 1 1 d . . . . .
O11 O 0.6861(2) 0.58995(19) 0.55883(12) 0.0441(8) Uani 1 1 d . . . . .
O12 O 0.7465(2) 0.6414(2) 0.48757(13) 0.0557(10) Uani 1 1 d . . . . .
O13 O 0.5668(2) 0.4153(2) 0.66312(13) 0.0539(9) Uani 1 1 d . . . . .
O14A O 0.6266(8) 0.5630(7) 0.4646(6) 0.075(3) Uani 0.5 1 d D U P A 1
O15A O 0.5136(9) 0.5481(11) 0.4140(4) 0.067(3) Uani 0.5 1 d D U P A 1
O16A O 0.5421(9) 0.5288(8) 0.4947(4) 0.100(3) Uani 0.5 1 d D U P A 1
C72A C 0.5549(9) 0.5467(8) 0.4582(4) 0.068(2) Uani 0.5 1 d D U P A 1
O14B O 0.6261(8) 0.5346(7) 0.4608(6) 0.072(3) Uani 0.5 1 d D U P A 2
O15B O 0.5052(7) 0.5541(9) 0.4229(3) 0.0421(18) Uani 0.5 1 d D U P A 2
O16B O 0.5486(10) 0.4878(9) 0.4941(5) 0.111(3) Uani 0.5 1 d D U P A 2
C72B C 0.5554(9) 0.5256(8) 0.4609(5) 0.076(2) Uani 0.5 1 d D U P A 2
O17 O 0.7349(6) 0.4575(7) 0.6591(3) 0.167(4) Uani 1 1 d . U . . .
N1 N 0.5033(2) 0.2634(2) 0.56186(14) 0.0413(9) Uani 1 1 d . . . . .
N2 N 0.4592(3) 0.6111(3) 0.62271(15) 0.0459(10) Uani 1 1 d . . . . .
N3 N 0.1320(3) 0.3454(3) 0.62093(18) 0.0588(13) Uani 1 1 d . . . . .
N4 N 0.3224(3) 0.3252(4) 0.71982(19) 0.0717(16) Uani 1 1 d . . . . .
N5 N 0.5840(2) 0.2486(3) 0.65876(16) 0.0498(11) Uani 1 1 d . . . . .
N6 N 0.5471(3) 0.5493(3) 0.71372(17) 0.0533(11) Uani 1 1 d . . . . .
N7 N 0.8410(3) 0.5357(3) 0.55849(18) 0.0575(12) Uani 1 1 d . . . . .
C1 C 0.1886(4) 0.1855(6) 0.6576(3) 0.083(2) Uani 1 1 d . U . . .
C2 C 0.1380(5) 0.1263(6) 0.6634(4) 0.110(3) Uani 1 1 d . U . . .
H2A H 0.1116 0.1328 0.6857 0.132 Uiso 1 1 calc R U . . .
C3 C 0.1268(6) 0.0613(7) 0.6378(5) 0.128(3) Uani 1 1 d . U . . .
H3A H 0.0910 0.0252 0.6417 0.154 Uiso 1 1 calc R U . . .
C4 C 0.1669(6) 0.0467(6) 0.6059(5) 0.121(3) Uani 1 1 d . U . . .
H4A H 0.1617 -0.0002 0.5899 0.145 Uiso 1 1 calc R U . . .
C5 C 0.2141(4) 0.1029(4) 0.5987(3) 0.080(2) Uani 1 1 d . . . . .
H5A H 0.2392 0.0951 0.5758 0.096 Uiso 1 1 calc R U . . .
C6 C 0.2270(3) 0.1701(4) 0.6231(3) 0.0664(18) Uani 1 1 d . . . . .
C7 C 0.2822(3) 0.2271(4) 0.6160(2) 0.0507(14) Uani 1 1 d . . . . .
C8 C 0.3358(3) 0.2047(3) 0.59388(19) 0.0467(12) Uani 1 1 d . . . . .
H8A H 0.3296 0.1557 0.5802 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3970(3) 0.2473(3) 0.59010(18) 0.0442(11) Uani 1 1 d . . . . .
C10 C 0.4441(3) 0.2178(3) 0.56071(18) 0.0418(11) Uani 1 1 d . . . . .
C11 C 0.4322(3) 0.1532(3) 0.5339(2) 0.0487(12) Uani 1 1 d . . . . .
H11A H 0.3900 0.1211 0.5321 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4836(3) 0.1364(3) 0.5095(2) 0.0524(13) Uani 1 1 d . . . . .
H12A H 0.4770 0.0916 0.4914 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5436(3) 0.1837(3) 0.51122(19) 0.0477(12) Uani 1 1 d . . . . .
H13A H 0.5786 0.1722 0.4945 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5520(3) 0.2489(3) 0.53818(17) 0.0419(11) Uani 1 1 d . . . . .
C15 C 0.6129(3) 0.3085(3) 0.54491(17) 0.0433(11) Uani 1 1 d . . . . .
C16 C 0.6578(3) 0.3126(3) 0.51572(17) 0.0428(11) Uani 1 1 d . . . . .
H16A H 0.6560 0.2707 0.4957 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7063(3) 0.3732(3) 0.51270(16) 0.0397(10) Uani 1 1 d . . . . .
C18 C 0.7587(3) 0.3626(3) 0.48490(16) 0.0374(10) Uani 1 1 d . . . . .
C19 C 0.7864(3) 0.2881(3) 0.48116(19) 0.0481(12) Uani 1 1 d . . . . .
H19A H 0.7709 0.2476 0.4969 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8356(3) 0.2731(4) 0.4551(2) 0.0593(15) Uani 1 1 d . . . . .
H20A H 0.8527 0.2228 0.4527 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8593(3) 0.3316(4) 0.4328(2) 0.0555(15) Uani 1 1 d . . . . .
H21A H 0.8933 0.3217 0.4152 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8347(3) 0.4036(4) 0.43558(18) 0.0490(13) Uani 1 1 d . . . . .
H22A H 0.8518 0.4428 0.4196 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7844(3) 0.4225(3) 0.46149(17) 0.0441(11) Uani 1 1 d . . . . .
C24 C 0.1629(3) 0.4495(5) 0.7107(2) 0.0658(19) Uani 1 1 d . . . . .
C25 C 0.1081(4) 0.4662(6) 0.7345(2) 0.087(2) Uani 1 1 d . U . . .
H25A H 0.0863 0.4262 0.7474 0.104 Uiso 1 1 calc R U . . .
C26 C 0.0869(4) 0.5401(7) 0.7388(3) 0.096(2) Uani 1 1 d . U . . .
H26A H 0.0511 0.5500 0.7551 0.115 Uiso 1 1 calc R U . . .
C27 C 0.1153(4) 0.5995(7) 0.7204(3) 0.099(2) Uani 1 1 d . U . . .
H27A H 0.0995 0.6500 0.7237 0.119 Uiso 1 1 calc R U . . .
C28 C 0.1685(4) 0.5846(5) 0.6964(3) 0.079(2) Uani 1 1 d . . . . .
H28A H 0.1879 0.6256 0.6830 0.094 Uiso 1 1 calc R U . . .
C29 C 0.1939(3) 0.5098(4) 0.69173(19) 0.0574(16) Uani 1 1 d . . . . .
C30 C 0.2517(3) 0.4978(4) 0.66817(18) 0.0512(14) Uani 1 1 d . . . . .
C31 C 0.2954(3) 0.5585(4) 0.65967(18) 0.0515(14) Uani 1 1 d . . . . .
H31A H 0.2791 0.6081 0.6645 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3599(3) 0.5531(3) 0.64491(18) 0.0470(12) Uani 1 1 d . . . . .
C33 C 0.3917(3) 0.6230(4) 0.62965(18) 0.0498(13) Uani 1 1 d . . . . .
C34 C 0.3579(3) 0.6937(3) 0.62144(19) 0.0513(13) Uani 1 1 d . . . . .
H34A H 0.3100 0.7024 0.6264 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3943(3) 0.7511(4) 0.6060(2) 0.0547(14) Uani 1 1 d . . . . .
H35A H 0.3721 0.8001 0.6007 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4640(3) 0.7376(3) 0.59809(18) 0.0498(13) Uani 1 1 d . . . . .
H36A H 0.4895 0.7767 0.5869 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4955(3) 0.6652(3) 0.60694(18) 0.0477(12) Uani 1 1 d . . . . .
C38 C 0.5679(3) 0.6373(3) 0.5996(2) 0.0496(13) Uani 1 1 d . . . . .
C39 C 0.6060(3) 0.6819(3) 0.5759(2) 0.0508(13) Uani 1 1 d . . . . .
H39A H 0.5891 0.7328 0.5700 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6678(3) 0.6594(3) 0.55961(19) 0.0450(12) Uani 1 1 d . . . . .
C41 C 0.7107(3) 0.7174(3) 0.54342(19) 0.0466(12) Uani 1 1 d . . . . .
C42 C 0.7158(4) 0.7914(4) 0.5632(3) 0.0712(18) Uani 1 1 d . . . . .
H42A H 0.6896 0.8010 0.5854 0.085 Uiso 1 1 calc R U . . .
C43 C 0.7564(5) 0.8489(4) 0.5519(3) 0.082(2) Uani 1 1 d . . . . .
H43A H 0.7577 0.8977 0.5653 0.099 Uiso 1 1 calc R U . . .
C44 C 0.7962(5) 0.8342(5) 0.5200(3) 0.082(2) Uani 1 1 d . . . . .
H44A H 0.8251 0.8735 0.5118 0.098 Uiso 1 1 calc R U . . .
C45 C 0.7942(4) 0.7648(4) 0.5007(2) 0.0635(16) Uani 1 1 d . . . . .
H45A H 0.8230 0.7567 0.4797 0.076 Uiso 1 1 calc R U . . .
C46 C 0.7508(3) 0.7033(3) 0.51024(19) 0.0498(13) Uani 1 1 d . . . . .
C47 C 0.0685(4) 0.3238(5) 0.6308(3) 0.084(2) Uani 1 1 d . . . . .
H47A H 0.0722 0.3094 0.6615 0.100 Uiso 1 1 calc R U . . .
C48 C -0.0011(4) 0.3214(6) 0.5989(4) 0.096(3) Uani 1 1 d . . . . .
H48A H -0.0443 0.3040 0.6071 0.115 Uiso 1 1 calc R U . . .
C49 C -0.0074(6) 0.3444(7) 0.5554(4) 0.112(3) Uani 1 1 d . U . . .
H49A H -0.0549 0.3443 0.5324 0.134 Uiso 1 1 calc R U . . .
C50 C 0.0581(6) 0.3680(8) 0.5459(4) 0.119(3) Uani 1 1 d . U . . .
H50A H 0.0555 0.3853 0.5159 0.142 Uiso 1 1 calc R U . . .
C51 C 0.1258(4) 0.3668(7) 0.5787(2) 0.093(3) Uani 1 1 d . . . . .
H51A H 0.1701 0.3818 0.5710 0.112 Uiso 1 1 calc R U . . .
C52 C 0.3181(4) 0.2965(6) 0.7597(3) 0.088(3) Uani 1 1 d . . . . .
H52A H 0.2699 0.2827 0.7627 0.105 Uiso 1 1 calc R U . . .
C53 C 0.3819(5) 0.2864(7) 0.7968(3) 0.109(3) Uani 1 1 d . U . . .
H53A H 0.3780 0.2627 0.8241 0.130 Uiso 1 1 calc R U . . .
C54 C 0.4517(5) 0.3115(7) 0.7935(3) 0.114(3) Uani 1 1 d . U . . .
H54A H 0.4956 0.3087 0.8192 0.136 Uiso 1 1 calc R U . . .
C55 C 0.4561(4) 0.3405(6) 0.7521(3) 0.094(3) Uani 1 1 d . . . . .
H55A H 0.5033 0.3567 0.7486 0.113 Uiso 1 1 calc R U . . .
C56 C 0.3900(4) 0.3456(5) 0.7158(2) 0.080(2) Uani 1 1 d . . . . .
H56A H 0.3931 0.3643 0.6871 0.097 Uiso 1 1 calc R U . . .
C57 C 0.6460(4) 0.2148(4) 0.6562(2) 0.0661(17) Uani 1 1 d . . . . .
H57A H 0.6667 0.2291 0.6322 0.079 Uiso 1 1 calc R U . . .
C58 C 0.6833(5) 0.1587(5) 0.6869(3) 0.090(3) Uani 1 1 d . . . . .
H58A H 0.7283 0.1357 0.6840 0.108 Uiso 1 1 calc R U . . .
C59 C 0.6534(5) 0.1381(5) 0.7212(3) 0.090(2) Uani 1 1 d . . . . .
H59A H 0.6763 0.0991 0.7422 0.107 Uiso 1 1 calc R U . . .
C60 C 0.5890(5) 0.1749(5) 0.7249(3) 0.084(2) Uani 1 1 d . . . . .
H60A H 0.5684 0.1633 0.7494 0.101 Uiso 1 1 calc R U . . .
C61 C 0.5555(4) 0.2283(4) 0.6928(2) 0.0661(17) Uani 1 1 d . . . . .
H61A H 0.5102 0.2519 0.6948 0.079 Uiso 1 1 calc R U . . .
C62 C 0.5129(4) 0.5257(6) 0.7439(2) 0.081(2) Uani 1 1 d . . . . .
H62A H 0.4668 0.4982 0.7332 0.098 Uiso 1 1 calc R U . . .
C63 C 0.5419(5) 0.5394(6) 0.7910(3) 0.092(3) Uani 1 1 d . . . . .
H63A H 0.5161 0.5207 0.8117 0.110 Uiso 1 1 calc R U . . .
C64 C 0.6052(6) 0.5785(5) 0.8066(3) 0.089(2) Uani 1 1 d . . . . .
H64A H 0.6245 0.5909 0.8383 0.107 Uiso 1 1 calc R U . . .
C65 C 0.6418(7) 0.6002(7) 0.7757(3) 0.118(3) Uani 1 1 d . U . . .
H65A H 0.6891 0.6259 0.7861 0.142 Uiso 1 1 calc R U . . .
C66 C 0.6109(6) 0.5854(6) 0.7296(3) 0.108(3) Uani 1 1 d . U . . .
H66A H 0.6372 0.6021 0.7087 0.130 Uiso 1 1 calc R U . . .
C67A C 0.8608(11) 0.5209(10) 0.5982(8) 0.096(4) Uani 0.571(11) 1 d . U P B 1
H67A H 0.8217 0.5159 0.6127 0.115 Uiso 0.571(11) 1 calc R U P B 1
C68A C 0.9362(11) 0.5096(12) 0.6269(8) 0.100(3) Uani 0.571(11) 1 d . U P B 1
H68A H 0.9450 0.4927 0.6577 0.120 Uiso 0.571(11) 1 calc R U P B 1
C69A C 0.9857(12) 0.5212(12) 0.6126(8) 0.096(3) Uani 0.571(11) 1 d . U P B 1
H69A H 1.0354 0.5261 0.6330 0.115 Uiso 0.571(11) 1 calc R U P B 1
C70A C 0.9736(8) 0.5284(11) 0.5645(6) 0.093(3) Uani 0.571(11) 1 d . U P B 1
H70A H 1.0140 0.5303 0.5509 0.112 Uiso 0.571(11) 1 calc R U P B 1
C71A C 0.8997(7) 0.5324(10) 0.5396(5) 0.087(3) Uani 0.571(11) 1 d . U P B 1
H71A H 0.8881 0.5328 0.5070 0.105 Uiso 0.571(11) 1 calc R U P B 1
C67B C 0.8530(15) 0.4909(14) 0.5958(10) 0.092(4) Uani 0.429(11) 1 d . U P B 2
H67B H 0.8137 0.4587 0.5995 0.110 Uiso 0.429(11) 1 calc R U P B 2
C68B C 0.9183(15) 0.4920(17) 0.6267(11) 0.099(4) Uani 0.429(11) 1 d . U P B 2
H68B H 0.9268 0.4633 0.6542 0.119 Uiso 0.429(11) 1 calc R U P B 2
C69B C 0.9940(16) 0.5502(17) 0.6161(11) 0.096(3) Uani 0.429(11) 1 d . U P B 2
H69B H 1.0465 0.5500 0.6325 0.115 Uiso 0.429(11) 1 calc R U P B 2
C70B C 0.9658(11) 0.5841(15) 0.5875(8) 0.096(3) Uani 0.429(11) 1 d . U P B 2
H70B H 0.9969 0.6218 0.5797 0.115 Uiso 0.429(11) 1 calc R U P B 2
C71B C 0.8913(10) 0.5834(14) 0.5591(7) 0.090(4) Uani 0.429(11) 1 d . U P B 2
H71B H 0.8771 0.6240 0.5378 0.108 Uiso 0.429(11) 1 calc R U P B 2
B1 B 0.3806(7) 0.9508(5) 0.5647(4) 0.129(2) Uani 1 1 d D U . . .
F1 F 0.4182(4) 0.9719(3) 0.5350(2) 0.1237(18) Uani 1 1 d D U . . .
F2 F 0.3312(4) 0.8943(3) 0.5445(3) 0.154(2) Uani 1 1 d D U . . .
F3 F 0.4327(6) 0.9251(4) 0.6044(3) 0.191(3) Uani 1 1 d D U . . .
F4 F 0.3451(6) 1.0099(5) 0.5761(4) 0.205(3) Uani 1 1 d D U . . .
N1S N 0.3406(3) 0.8705(4) 0.7377(2) 0.0774(17) Uani 1 1 d . . . . .
C1S C 0.3333(5) 0.8825(5) 0.6933(3) 0.086(2) Uani 1 1 d . . . . .
H1SA H 0.3749 0.9051 0.6856 0.103 Uiso 1 1 calc R U . . .
C2S C 0.2710(5) 0.8649(6) 0.6583(3) 0.091(3) Uani 1 1 d . . . . .
H2SA H 0.2683 0.8784 0.6276 0.109 Uiso 1 1 calc R U . . .
C3S C 0.2131(6) 0.8281(8) 0.6674(4) 0.120(4) Uani 1 1 d . . . . .
H3SA H 0.1694 0.8133 0.6436 0.143 Uiso 1 1 calc R U . . .
C4S C 0.2201(6) 0.8128(8) 0.7132(5) 0.133(4) Uani 1 1 d . . . . .
H4SA H 0.1815 0.7865 0.7220 0.160 Uiso 1 1 calc R U . . .
C5S C 0.2840(5) 0.8368(6) 0.7450(3) 0.103(3) Uani 1 1 d . . . . .
H5SA H 0.2868 0.8273 0.7762 0.124 Uiso 1 1 calc R U . . .
N2S N 0.8531(5) 0.3262(4) 0.6705(3) 0.149(3) Uani 1 1 d G U . C 2
C6S C 0.8064(4) 0.2981(5) 0.6293(3) 0.122(3) Uani 1 1 d G U . C 2
H6S H 0.7669 0.3287 0.6108 0.147 Uiso 1 1 calc R U . C 2
C7S C 0.8176(4) 0.2251(5) 0.6152(3) 0.126(3) Uani 1 1 d G U . C 2
H7S H 0.7857 0.2059 0.5870 0.151 Uiso 1 1 calc R U . C 2
C8S C 0.8755(5) 0.1803(4) 0.6423(3) 0.138(3) Uani 1 1 d G U . C 2
H8S H 0.8832 0.1304 0.6326 0.166 Uiso 1 1 calc R U . C 2
C9S C 0.9222(4) 0.2084(6) 0.6835(3) 0.146(3) Uani 1 1 d G U . C 2
H9S H 0.9618 0.1777 0.7020 0.175 Uiso 1 1 calc R U . C 2
C10S C 0.9110(5) 0.2813(6) 0.6976(2) 0.158(4) Uani 1 1 d G U . C 2
H10S H 0.9429 0.3006 0.7258 0.190 Uiso 1 1 calc R U . C 2
N3S N 0.8070(11) 0.5913(9) 0.6936(6) 0.157(5) Uani 0.5 1 d G U P D 2
C11S C 0.7757(8) 0.6579(12) 0.6716(5) 0.155(5) Uani 0.5 1 d G U P D 2
H11B H 0.7281 0.6567 0.6487 0.186 Uiso 0.5 1 calc R U P D 2
C12S C 0.8141(11) 0.7262(10) 0.6832(6) 0.151(5) Uani 0.5 1 d G U P D 2
H12B H 0.7927 0.7717 0.6682 0.181 Uiso 0.5 1 calc R U P D 2
C13S C 0.8838(11) 0.7280(9) 0.7168(7) 0.148(5) Uani 0.5 1 d G U P D 2
H13B H 0.9101 0.7748 0.7247 0.177 Uiso 0.5 1 calc R U P D 2
C14S C 0.9151(8) 0.6615(12) 0.7387(5) 0.147(5) Uani 0.5 1 d G U P D 2
H14A H 0.9627 0.6627 0.7617 0.177 Uiso 0.5 1 calc R U P D 2
C15S C 0.8767(11) 0.5931(10) 0.7271(6) 0.154(5) Uani 0.5 1 d G U P D 2
H15A H 0.8981 0.5476 0.7421 0.185 Uiso 0.5 1 calc R U P D 2
N4S N 0.7014(6) -0.0431(5) 0.6654(3) 0.166(3) Uani 1 1 d G U . . .
C16S C 0.7596(5) -0.0102(5) 0.6513(3) 0.158(3) Uani 1 1 d G U . . .
H16B H 0.8106 -0.0141 0.6701 0.190 Uiso 1 1 calc R U . . .
C17S C 0.7430(5) 0.0286(5) 0.6098(3) 0.153(3) Uani 1 1 d G U . . .
H17A H 0.7828 0.0511 0.6001 0.184 Uiso 1 1 calc R U . . .
C18S C 0.6684(6) 0.0344(5) 0.5824(3) 0.158(3) Uani 1 1 d G U . . .
H18A H 0.6571 0.0609 0.5540 0.190 Uiso 1 1 calc R U . . .
C19S C 0.6103(5) 0.0014(6) 0.5965(3) 0.163(3) Uani 1 1 d G U . . .
H19B H 0.5593 0.0054 0.5778 0.195 Uiso 1 1 calc R U . . .
C20S C 0.6268(5) -0.0373(5) 0.6380(4) 0.166(3) Uani 1 1 d G U . . .
H20B H 0.5871 -0.0599 0.6477 0.200 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 '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
O1 Co1 O7 87.7(3) . .
O1 Co1 O8 177.90(19) . .
O7 Co1 O8 93.4(2) . .
O1 Co1 O2 93.9(2) . .
O7 Co1 O2 176.8(2) . .
O8 Co1 O2 84.85(17) . .
O1 Co1 N3 88.5(2) . .
O7 Co1 N3 89.2(2) . .
O8 Co1 N3 93.28(19) . .
O2 Co1 N3 93.5(2) . .
O1 Co1 N4 89.0(3) . .
O7 Co1 N4 88.7(2) . .
O8 Co1 N4 89.2(2) . .
O2 Co1 N4 88.6(2) . .
N3 Co1 N4 176.9(2) . .
O1 Co1 Na1 135.79(19) . .
O7 Co1 Na1 136.42(19) . .
O8 Co1 Na1 43.23(12) . .
O2 Co1 Na1 42.21(13) . .
N3 Co1 Na1 89.05(15) . .
N4 Co1 Na1 94.07(17) . .
O13 Co2 N1 176.42(17) . .
O13 Co2 O3 107.49(16) . .
N1 Co2 O3 75.82(15) . .
O13 Co2 O4 101.90(16) . .
N1 Co2 O4 75.20(15) . .
O3 Co2 O4 147.92(14) . .
O13 Co2 O15B 79.3(3) . 3_666
N1 Co2 O15B 102.1(3) . 3_666
O3 Co2 O15B 92.5(4) . 3_666
O4 Co2 O15B 80.4(3) . 3_666
O13 Co2 N5 91.45(17) . .
N1 Co2 N5 86.94(18) . .
O3 Co2 N5 93.69(16) . .
O4 Co2 N5 98.21(17) . .
O15B Co2 N5 170.1(4) 3_666 .
O13 Co2 O15A 73.0(4) . 3_666
N1 Co2 O15A 108.8(4) . 3_666
O3 Co2 O15A 87.6(5) . 3_666
O4 Co2 O15A 88.9(5) . 3_666
N5 Co2 O15A 164.0(4) . 3_666
O13 Co2 Na2B 67.02(15) . .
N1 Co2 Na2B 110.99(15) . .
O3 Co2 Na2B 147.48(13) . .
O4 Co2 Na2B 40.59(12) . .
O15B Co2 Na2B 55.1(4) 3_666 .
N5 Co2 Na2B 117.97(15) . .
O13 Co2 Na2A 76.63(15) . .
N1 Co2 Na2A 102.02(14) . .
O3 Co2 Na2A 135.76(15) . .
O4 Co2 Na2A 41.17(13) . .
N5 Co2 Na2A 130.54(16) . .
O15A Co2 Na2A 50.5(5) 3_666 .
O13 Co3 O15A 78.4(4) . 3_666
O13 Co3 N2 177.45(19) . .
O15A Co3 N2 102.1(4) 3_666 .
O13 Co3 O9 107.38(17) . .
O15A Co3 O9 87.0(5) 3_666 .
N2 Co3 O9 75.15(17) . .
O13 Co3 O10 102.40(16) . .
O15A Co3 O10 86.8(6) 3_666 .
N2 Co3 O10 75.19(16) . .
O9 Co3 O10 147.66(15) . .
O13 Co3 N6 89.50(17) . .
O15A Co3 N6 167.3(5) 3_666 .
N2 Co3 N6 90.09(18) . .
O9 Co3 N6 92.87(17) . .
O10 Co3 N6 99.80(18) . .
O13 Co3 O15B 77.0(4) . 3_666
N2 Co3 O15B 103.3(4) . 3_666
O9 Co3 O15B 92.9(4) . 3_666
O10 Co3 O15B 81.6(4) . 3_666
N6 Co3 O15B 166.4(4) . 3_666
O13 Co3 Na2B 67.17(15) . .
N2 Co3 Na2B 110.87(15) . .
O9 Co3 Na2B 147.88(14) . .
O10 Co3 Na2B 40.80(12) . .
N6 Co3 Na2B 118.06(16) . .
O15B Co3 Na2B 55.0(3) 3_666 .
O13 Co3 Na2A 77.82(15) . .
O15A Co3 Na2A 51.1(6) 3_666 .
N2 Co3 Na2A 100.56(15) . .
O9 Co3 Na2A 136.67(16) . .
O10 Co3 Na2A 40.00(14) . .
N6 Co3 Na2A 130.45(18) . .
O6 Co4 O12 89.34(17) . .
O6 Co4 O11 172.47(16) . .
O12 Co4 O11 90.19(16) . .
O6 Co4 O5 90.36(15) . .
O12 Co4 O5 174.44(16) . .
O11 Co4 O5 89.38(14) . .
O6 Co4 O14A 87.4(5) . .
O12 Co4 O14A 76.6(4) . .
O11 Co4 O14A 85.2(5) . .
O5 Co4 O14A 97.8(4) . .
O6 Co4 N7 94.51(19) . .
O12 Co4 N7 94.35(19) . .
O11 Co4 N7 93.02(18) . .
O5 Co4 N7 91.20(18) . .
O14A Co4 N7 170.8(4) . .
O6 Co4 O14B 79.0(5) . .
O12 Co4 O14B 87.9(4) . .
O11 Co4 O14B 93.5(5) . .
O5 Co4 O14B 86.6(4) . .
N7 Co4 O14B 173.1(4) . .
O6 Co4 Na2A 130.90(15) . .
O12 Co4 Na2A 129.80(15) . .
O11 Co4 Na2A 45.73(13) . .
O5 Co4 Na2A 47.65(12) . .
O14A Co4 Na2A 76.9(5) . .
N7 Co4 Na2A 108.20(19) . .
O6 Co4 Na1 55.40(12) . 3_666
O12 Co4 Na1 52.32(13) . 3_666
O11 Co4 Na1 119.01(11) . 3_666
O5 Co4 Na1 123.47(11) . 3_666
O14A Co4 Na1 44.9(5) . 3_666
N7 Co4 Na1 130.18(15) . 3_666
O14B Co4 Na1 47.4(5) . 3_666
Na2A Co4 Na1 121.55(13) . 3_666
O6 Co4 Na2B 134.51(13) . .
O12 Co4 Na2B 134.69(14) . .
O11 Co4 Na2B 44.75(12) . .
O5 Co4 Na2B 44.63(11) . .
N7 Co4 Na2B 92.88(17) . .
O14B Co4 Na2B 90.1(5) . .
Na1 Co4 Na2B 136.89(10) 3_666 .
O14A Na1 O9 93.3(4) 3_666 .
O14B Na1 O9 83.5(3) 3_666 .
O14A Na1 O3 85.3(4) 3_666 .
O14B Na1 O3 93.8(4) 3_666 .
O9 Na1 O3 92.07(14) . .
O14A Na1 O2 143.9(4) 3_666 .
O14B Na1 O2 156.7(4) 3_666 .
O9 Na1 O2 112.93(16) . .
O3 Na1 O2 70.05(14) . .
O14A Na1 O12 64.3(4) 3_666 3_666
O14B Na1 O12 72.2(3) 3_666 3_666
O9 Na1 O12 154.01(17) . 3_666
O3 Na1 O12 98.61(15) . 3_666
O2 Na1 O12 93.02(15) . 3_666
O14A Na1 O8 154.5(4) 3_666 .
O14B Na1 O8 141.8(4) 3_666 .
O9 Na1 O8 69.52(14) . .
O3 Na1 O8 113.09(15) . .
O2 Na1 O8 61.54(15) . .
O12 Na1 O8 125.91(15) 3_666 .
O14A Na1 O6 70.6(4) 3_666 3_666
O14B Na1 O6 63.5(4) 3_666 3_666
O9 Na1 O6 95.01(15) . 3_666
O3 Na1 O6 155.15(15) . 3_666
O2 Na1 O6 127.66(15) . 3_666
O12 Na1 O6 66.10(14) 3_666 3_666
O8 Na1 O6 91.69(14) . 3_666
O14A Na1 C32 96.2(4) 3_666 .
O14B Na1 C32 84.0(3) 3_666 .
O9 Na1 C32 23.07(13) . .
O3 Na1 C32 115.10(15) . .
O2 Na1 C32 117.77(16) . .
O12 Na1 C32 139.92(16) 3_666 .
O8 Na1 C32 60.60(15) . .
O6 Na1 C32 74.55(14) 3_666 .
O14A Na1 C9 86.4(4) 3_666 .
O14B Na1 C9 97.9(4) 3_666 .
O9 Na1 C9 114.68(15) . .
O3 Na1 C9 22.70(13) . .
O2 Na1 C9 60.72(14) . .
O12 Na1 C9 78.68(15) 3_666 .
O8 Na1 C9 117.51(16) . .
O6 Na1 C9 143.56(15) 3_666 .
C32 Na1 C9 137.60(15) . .
O14A Na1 Co4 41.4(4) 3_666 3_666
O14B Na1 Co4 42.0(3) 3_666 3_666
O9 Na1 Co4 115.35(13) . 3_666
O3 Na1 Co4 117.45(12) . 3_666
O2 Na1 Co4 130.56(13) . 3_666
O12 Na1 Co4 38.95(10) 3_666 3_666
O8 Na1 Co4 128.77(12) . 3_666
O6 Na1 Co4 38.65(9) 3_666 3_666
C32 Na1 Co4 103.04(12) . 3_666
C9 Na1 Co4 106.27(12) . 3_666
O14A Na1 Co1 172.8(4) 3_666 .
O14B Na1 Co1 171.7(3) 3_666 .
O9 Na1 Co1 93.87(11) . .
O3 Na1 Co1 94.18(11) . .
O2 Na1 Co1 30.90(10) . .
O12 Na1 Co1 108.78(12) 3_666 .
O8 Na1 Co1 31.02(10) . .
O6 Na1 Co1 109.04(11) 3_666 .
C32 Na1 Co1 90.51(12) . .
C9 Na1 Co1 90.38(11) . .
Co4 Na1 Co1 134.34(7) 3_666 .
O11 Na2A O16A 84.9(5) . .
O11 Na2A O5 80.1(3) . .
O16A Na2A O5 95.0(4) . .
O11 Na2A O10 77.3(2) . .
O16A Na2A O10 104.1(4) . .
O5 Na2A O10 148.7(4) . .
O11 Na2A O4 147.3(3) . .
O16A Na2A O4 116.5(5) . .
O5 Na2A O4 73.96(17) . .
O10 Na2A O4 116.9(3) . .
O11 Na2A O15A 139.1(4) . 3_666
O16A Na2A O15A 87.5(5) . 3_666
O5 Na2A O15A 140.7(4) . 3_666
O10 Na2A O15A 65.8(4) . 3_666
O4 Na2A O15A 70.0(4) . 3_666
O11 Na2A O16A 122.7(3) . 3_666
O16A Na2A O16A 41.2(6) . 3_666
O5 Na2A O16A 114.9(4) . 3_666
O10 Na2A O16A 95.5(4) . 3_666
O4 Na2A O16A 86.8(3) . 3_666
O15A Na2A O16A 48.7(3) 3_666 3_666
O11 Na2A Co4 41.67(14) . .
O16A Na2A Co4 77.2(4) . .
O5 Na2A Co4 41.82(14) . .
O10 Na2A Co4 118.9(2) . .
O4 Na2A Co4 115.77(19) . .
O15A Na2A Co4 164.6(3) 3_666 .
O16A Na2A Co4 116.1(3) 3_666 .
O11 Na2A C38 64.55(18) . .
O16A Na2A C38 84.3(4) . .
O5 Na2A C38 144.6(3) . .
O10 Na2A C38 22.46(15) . .
O4 Na2A C38 137.4(3) . .
O15A Na2A C38 74.7(4) 3_666 .
O16A Na2A C38 87.5(3) 3_666 .
Co4 Na2A C38 104.6(2) . .
O11 Na2A C72A 135.9(3) . 3_666
O16A Na2A C72A 63.4(5) . 3_666
O5 Na2A C72A 129.6(4) . 3_666
O10 Na2A C72A 81.5(3) . 3_666
O4 Na2A C72A 76.8(3) . 3_666
O15A Na2A C72A 25.5(2) 3_666 3_666
O16A Na2A C72A 23.33(18) 3_666 3_666
Co4 Na2A C72A 139.5(3) . 3_666
C38 Na2A C72A 81.6(3) . 3_666
O11 Na2A Co3 112.82(18) . .
O16A Na2A Co3 106.7(4) . .
O5 Na2A Co3 155.3(2) . .
O10 Na2A Co3 35.55(13) . .
O4 Na2A Co3 85.68(18) . .
O15A Na2A Co3 33.2(3) 3_666 .
O16A Na2A Co3 76.8(3) 3_666 .
Co4 Na2A Co3 154.43(18) . .
C38 Na2A Co3 51.98(13) . .
C72A Na2A Co3 55.6(3) 3_666 .
O11 Na2A Co2 158.6(2) . .
O16A Na2A Co2 112.9(5) . .
O5 Na2A Co2 108.67(18) . .
O10 Na2A Co2 86.53(19) . .
O4 Na2A Co2 34.71(12) . .
O15A Na2A Co2 37.3(3) 3_666 .
O16A Na2A Co2 72.3(3) 3_666 .
Co4 Na2A Co2 150.48(15) . .
C38 Na2A Co2 104.04(19) . .
C72A Na2A Co2 53.0(2) 3_666 .
Co3 Na2A Co2 52.20(9) . .
O17 Na2B O10 94.2(4) . .
O17 Na2B O4 95.3(4) . .
O10 Na2B O4 129.5(2) . .
O17 Na2B O5 107.1(3) . .
O10 Na2B O5 146.4(3) . .
O4 Na2B O5 75.01(17) . .
O17 Na2B O11 107.1(4) . .
O10 Na2B O11 75.33(17) . .
O4 Na2B O11 145.7(3) . .
O5 Na2B O11 73.75(17) . .
O17 Na2B O15B 121.4(4) . 3_666
O10 Na2B O15B 67.9(3) . 3_666
O4 Na2B O15B 64.8(3) . 3_666
O5 Na2B O15B 117.9(3) . 3_666
O11 Na2B O15B 119.7(4) . 3_666
O17 Na2B O16B 171.7(5) . .
O10 Na2B O16B 93.9(4) . .
O4 Na2B O16B 80.7(3) . .
O5 Na2B O16B 64.9(4) . .
O11 Na2B O16B 73.5(3) . .
O15B Na2B O16B 63.6(4) 3_666 .
O17 Na2B Co4 111.5(3) . .
O10 Na2B Co4 111.22(18) . .
O4 Na2B Co4 110.82(18) . .
O5 Na2B Co4 36.91(11) . .
O11 Na2B Co4 36.84(11) . .
O15B Na2B Co4 127.1(3) 3_666 .
O16B Na2B Co4 63.8(3) . .
O17 Na2B Co3 90.6(3) . .
O10 Na2B Co3 38.06(11) . .
O4 Na2B Co3 92.37(15) . .
O5 Na2B Co3 158.9(2) . .
O11 Na2B Co3 112.56(16) . .
O15B Na2B Co3 41.1(2) 3_666 .
O16B Na2B Co3 96.8(4) . .
Co4 Na2B Co3 145.39(15) . .
O17 Na2B Co2 91.4(3) . .
O10 Na2B Co2 92.97(15) . .
O4 Na2B Co2 37.41(11) . .
O5 Na2B Co2 111.68(16) . .
O11 Na2B Co2 158.6(2) . .
O15B Na2B Co2 39.0(3) 3_666 .
O16B Na2B Co2 89.8(3) . .
Co4 Na2B Co2 144.45(15) . .
Co3 Na2B Co2 55.15(6) . .
C1 O1 Co1 122.9(5) . .
C7 O2 Co1 128.7(3) . .
C7 O2 Na1 123.3(3) . .
Co1 O2 Na1 106.89(19) . .
C9 O3 Co2 115.7(3) . .
C9 O3 Na1 110.7(3) . .
Co2 O3 Na1 118.35(17) . .
C15 O4 Co2 118.3(3) . .
C15 O4 Na2B 132.4(4) . .
Co2 O4 Na2B 102.00(17) . .
C15 O4 Na2A 116.7(4) . .
Co2 O4 Na2A 104.1(2) . .
C17 O5 Co4 126.5(3) . .
C17 O5 Na2A 131.5(4) . .
Co4 O5 Na2A 90.54(19) . .
C17 O5 Na2B 133.5(3) . .
Co4 O5 Na2B 98.46(17) . .
C23 O6 Co4 123.9(3) . .
C23 O6 Na1 142.9(3) . 3_666
Co4 O6 Na1 85.95(15) . 3_666
C24 O7 Co1 124.4(4) . .
C30 O8 Co1 128.6(4) . .
C30 O8 Na1 124.8(4) . .
Co1 O8 Na1 105.75(19) . .
C32 O9 Co3 115.0(4) . .
C32 O9 Na1 110.3(3) . .
Co3 O9 Na1 118.11(17) . .
C38 O10 Co3 116.9(3) . .
C38 O10 Na2B 130.8(4) . .
Co3 O10 Na2B 101.15(18) . .
C38 O10 Na2A 112.5(4) . .
Co3 O10 Na2A 104.5(2) . .
C40 O11 Co4 126.1(3) . .
C40 O11 Na2A 128.1(4) . .
Co4 O11 Na2A 92.60(18) . .
C40 O11 Na2B 133.1(4) . .
Co4 O11 Na2B 98.40(17) . .
C46 O12 Co4 124.0(3) . .
C46 O12 Na1 136.7(4) . 3_666
Co4 O12 Na1 88.73(16) . 3_666
Co3 O13 Co2 107.81(18) . .
C72A O14A Co4 138.6(12) . .
C72A O14A Na1 124.9(10) . 3_666
Co4 O14A Na1 93.7(6) . 3_666
C72A O15A Co3 143.6(12) . 3_666
C72A O15A Co2 116.4(12) . 3_666
Co3 O15A Co2 99.0(5) 3_666 3_666
C72A O15A Na2A 91.3(10) . 3_666
Co3 O15A Na2A 95.8(7) 3_666 3_666
Co2 O15A Na2A 92.2(5) 3_666 3_666
C72A O16A Na2A 132.5(11) . .
C72A O16A Na2A 85.0(9) . 3_666
Na2A O16A Na2A 138.8(6) . 3_666
O16A C72A O14A 111.7(12) . .
O16A C72A O15A 134.7(13) . .
O14A C72A O15A 113.5(12) . .
O16A C72A Na2A 71.6(9) . 3_666
O14A C72A Na2A 176.7(9) . 3_666
O15A C72A Na2A 63.2(9) . 3_666
C72B O14B Co4 134.8(12) . .
C72B O14B Na1 131.2(10) . 3_666
Co4 O14B Na1 90.6(6) . 3_666
C72B O15B Co2 142.7(11) . 3_666
C72B O15B Co3 117.7(10) . 3_666
Co2 O15B Co3 91.6(4) 3_666 3_666
C72B O15B Na2B 117.8(9) . 3_666
Co2 O15B Na2B 85.9(4) 3_666 3_666
Co3 O15B Na2B 84.0(4) 3_666 3_666
C72B O16B Na2B 130.7(11) . .
O16B C72B O14B 113.5(12) . .
O16B C72B O15B 133.6(13) . .
O14B C72B O15B 112.6(11) . .
C14 N1 C10 122.6(5) . .
C14 N1 Co2 118.7(3) . .
C10 N1 Co2 117.0(3) . .
C37 N2 C33 122.1(5) . .
C37 N2 Co3 119.6(3) . .
C33 N2 Co3 118.1(4) . .
C51 N3 C47 117.7(6) . .
C51 N3 Co1 124.1(5) . .
C47 N3 Co1 118.1(5) . .
C52 N4 C56 119.0(6) . .
C52 N4 Co1 118.7(5) . .
C56 N4 Co1 122.3(4) . .
C57 N5 C61 117.8(6) . .
C57 N5 Co2 122.3(4) . .
C61 N5 Co2 119.7(4) . .
C66 N6 C62 117.1(7) . .
C66 N6 Co3 120.3(5) . .
C62 N6 Co3 121.3(5) . .
C71B N7 C67B 116.3(14) . .
C67A N7 C71A 111.8(12) . .
C67A N7 Co4 130.3(10) . .
C71B N7 Co4 123.2(10) . .
C67B N7 Co4 118.7(11) . .
C71A N7 Co4 116.1(7) . .
O1 C1 C2 117.5(9) . .
O1 C1 C6 127.7(6) . .
C2 C1 C6 114.8(10) . .
C3 C2 C1 122.3(10) . .
C3 C2 H2A 118.8 . .
C1 C2 H2A 118.8 . .
C2 C3 C4 121.6(9) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C5 C4 C3 117.4(11) . .
C5 C4 H4A 121.3 . .
C3 C4 H4A 121.3 . .
C4 C5 C6 123.5(9) . .
C4 C5 H5A 118.3 . .
C6 C5 H5A 118.3 . .
C5 C6 C1 120.3(7) . .
C5 C6 C7 121.4(7) . .
C1 C6 C7 118.3(7) . .
O2 C7 C8 120.2(5) . .
O2 C7 C6 120.8(6) . .
C8 C7 C6 119.0(6) . .
C9 C8 C7 126.1(5) . .
C9 C8 H8A 117.0 . .
C7 C8 H8A 117.0 . .
O3 C9 C8 126.3(5) . .
O3 C9 C10 114.8(4) . .
C8 C9 C10 118.9(5) . .
O3 C9 Na1 46.6(2) . .
C8 C9 Na1 96.4(3) . .
C10 C9 Na1 130.3(3) . .
N1 C10 C11 119.8(5) . .
N1 C10 C9 112.2(4) . .
C11 C10 C9 128.0(5) . .
C10 C11 C12 118.3(5) . .
C10 C11 H11A 120.8 . .
C12 C11 H11A 120.8 . .
C13 C12 C11 120.9(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C12 C13 C14 118.4(5) . .
C12 C13 H13A 120.8 . .
C14 C13 H13A 120.8 . .
N1 C14 C13 120.0(5) . .
N1 C14 C15 112.6(4) . .
C13 C14 C15 127.3(5) . .
O4 C15 C16 125.9(5) . .
O4 C15 C14 113.4(4) . .
C16 C15 C14 120.7(5) . .
C15 C16 C17 126.1(5) . .
C15 C16 H16A 116.9 . .
C17 C16 H16A 116.9 . .
O5 C17 C16 122.1(5) . .
O5 C17 C18 119.6(5) . .
C16 C17 C18 118.3(4) . .
C19 C18 C23 117.6(4) . .
C19 C18 C17 118.3(5) . .
C23 C18 C17 124.1(5) . .
C20 C19 C18 121.9(6) . .
C20 C19 H19A 119.1 . .
C18 C19 H19A 119.1 . .
C21 C20 C19 119.4(6) . .
C21 C20 H20A 120.3 . .
C19 C20 H20A 120.3 . .
C22 C21 C20 120.7(5) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C21 C22 C23 122.5(5) . .
C21 C22 H22A 118.7 . .
C23 C22 H22A 118.7 . .
O6 C23 C22 118.5(5) . .
O6 C23 C18 123.6(5) . .
C22 C23 C18 117.8(5) . .
O7 C24 C29 125.4(6) . .
O7 C24 C25 115.7(7) . .
C29 C24 C25 118.7(8) . .
C26 C25 C24 120.1(9) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C27 C26 C25 122.5(7) . .
C27 C26 H26A 118.8 . .
C25 C26 H26A 118.8 . .
C26 C27 C28 118.5(9) . .
C26 C27 H27A 120.8 . .
C28 C27 H27A 120.8 . .
C27 C28 C29 121.7(9) . .
C27 C28 H28A 119.2 . .
C29 C28 H28A 119.2 . .
C24 C29 C28 118.4(6) . .
C24 C29 C30 122.1(6) . .
C28 C29 C30 119.4(7) . .
O8 C30 C31 118.2(5) . .
O8 C30 C29 120.7(6) . .
C31 C30 C29 121.1(6) . .
C32 C31 C30 126.5(6) . .
C32 C31 H31A 116.8 . .
C30 C31 H31A 116.8 . .
O9 C32 C31 125.7(6) . .
O9 C32 C33 114.8(5) . .
C31 C32 C33 119.5(5) . .
O9 C32 Na1 46.6(3) . .
C31 C32 Na1 98.6(4) . .
C33 C32 Na1 126.0(3) . .
N2 C33 C34 120.2(6) . .
N2 C33 C32 112.7(5) . .
C34 C33 C32 127.1(5) . .
C35 C34 C33 119.2(5) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 120.0(5) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C36 C37 118.3(6) . .
C35 C36 H36A 120.8 . .
C37 C36 H36A 120.8 . .
N2 C37 C36 120.1(5) . .
N2 C37 C38 112.3(5) . .
C36 C37 C38 127.6(6) . .
O10 C38 C39 125.1(5) . .
O10 C38 C37 115.0(5) . .
C39 C38 C37 119.8(5) . .
O10 C38 Na2A 45.1(3) . .
C39 C38 Na2A 92.5(4) . .
C37 C38 Na2A 134.7(4) . .
C38 C39 C40 126.8(5) . .
C38 C39 H39A 116.6 . .
C40 C39 H39A 116.6 . .
O11 C40 C39 121.2(5) . .
O11 C40 C41 119.7(5) . .
C39 C40 C41 119.1(5) . .
C42 C41 C46 118.1(5) . .
C42 C41 C40 118.3(5) . .
C46 C41 C40 123.6(5) . .
C43 C42 C41 123.2(7) . .
C43 C42 H42A 118.4 . .
C41 C42 H42A 118.4 . .
C42 C43 C44 118.2(7) . .
C42 C43 H43A 120.9 . .
C44 C43 H43A 120.9 . .
C45 C44 C43 121.1(7) . .
C45 C44 H44A 119.5 . .
C43 C44 H44A 119.5 . .
C44 C45 C46 123.0(7) . .
C44 C45 H45A 118.5 . .
C46 C45 H45A 118.5 . .
O12 C46 C45 119.3(6) . .
O12 C46 C41 124.2(5) . .
C45 C46 C41 116.4(6) . .
N3 C47 C48 123.3(8) . .
N3 C47 H47A 118.3 . .
C48 C47 H47A 118.3 . .
C49 C48 C47 118.7(8) . .
C49 C48 H48A 120.6 . .
C47 C48 H48A 120.6 . .
C48 C49 C50 117.5(9) . .
C48 C49 H49A 121.3 . .
C50 C49 H49A 121.3 . .
C51 C50 C49 120.8(10) . .
C51 C50 H50A 119.6 . .
C49 C50 H50A 119.6 . .
N3 C51 C50 121.9(8) . .
N3 C51 H51A 119.0 . .
C50 C51 H51A 119.0 . .
N4 C52 C53 122.0(8) . .
N4 C52 H52A 119.0 . .
C53 C52 H52A 119.0 . .
C52 C53 C54 119.0(8) . .
C52 C53 H53A 120.5 . .
C54 C53 H53A 120.5 . .
C55 C54 C53 118.8(8) . .
C55 C54 H54A 120.6 . .
C53 C54 H54A 120.6 . .
C54 C55 C56 118.6(8) . .
C54 C55 H55A 120.7 . .
C56 C55 H55A 120.7 . .
N4 C56 C55 122.5(7) . .
N4 C56 H56A 118.8 . .
C55 C56 H56A 118.8 . .
N5 C57 C58 123.5(7) . .
N5 C57 H57A 118.3 . .
C58 C57 H57A 118.3 . .
C59 C58 C57 118.2(8) . .
C59 C58 H58A 120.9 . .
C57 C58 H58A 120.9 . .
C58 C59 C60 118.8(7) . .
C58 C59 H59A 120.6 . .
C60 C59 H59A 120.6 . .
C61 C60 C59 119.0(8) . .
C61 C60 H60A 120.5 . .
C59 C60 H60A 120.5 . .
N5 C61 C60 122.7(7) . .
N5 C61 H61A 118.6 . .
C60 C61 H61A 118.6 . .
N6 C62 C63 122.7(8) . .
N6 C62 H62A 118.7 . .
C63 C62 H62A 118.7 . .
C64 C63 C62 119.8(8) . .
C64 C63 H63A 120.1 . .
C62 C63 H63A 120.1 . .
C63 C64 C65 117.5(8) . .
C63 C64 H64A 121.3 . .
C65 C64 H64A 121.3 . .
C64 C65 C66 120.5(9) . .
C64 C65 H65A 119.7 . .
C66 C65 H65A 119.7 . .
N6 C66 C65 122.3(9) . .
N6 C66 H66A 118.8 . .
C65 C66 H66A 118.8 . .
N7 C67A C68A 127.9(18) . .
N7 C67A H67A 116.1 . .
C68A C67A H67A 116.1 . .
C69A C68A C67A 119(2) . .
C69A C68A H68A 120.4 . .
C67A C68A H68A 120.4 . .
C68A C69A C70A 120(2) . .
C68A C69A H69A 119.8 . .
C70A C69A H69A 119.8 . .
C71A C70A C69A 114.4(16) . .
C71A C70A H70A 122.8 . .
C69A C70A H70A 122.8 . .
C70A C71A N7 123.8(14) . .
C70A C71A H71A 118.1 . .
N7 C71A H71A 118.1 . .
C68B C67B N7 120(2) . .
C68B C67B H67B 120.2 . .
N7 C67B H67B 120.2 . .
C67B C68B C69B 118(3) . .
C67B C68B H68B 120.8 . .
C69B C68B H68B 120.8 . .
C70B C69B C68B 104(2) . .
C70B C69B H69B 128.0 . .
C68B C69B H69B 128.0 . .
C69B C70B C71B 132(2) . .
C69B C70B H70B 114.2 . .
C71B C70B H70B 114.2 . .
N7 C71B C70B 127.5(19) . .
N7 C71B H71B 116.2 . .
C70B C71B H71B 116.2 . .
F4 B1 F1 110.3(7) . .
F4 B1 F2 112.0(9) . .
F1 B1 F2 107.8(8) . .
F4 B1 F3 107.4(9) . .
F1 B1 F3 108.4(9) . .
F2 B1 F3 110.9(7) . .
C5S N1S C1S 113.7(8) . .
N1S C1S C2S 125.0(9) . .
N1S C1S H1SA 117.5 . .
C2S C1S H1SA 117.5 . .
C3S C2S C1S 119.4(10) . .
C3S C2S H2SA 120.3 . .
C1S C2S H2SA 120.3 . .
C2S C3S C4S 116.8(9) . .
C2S C3S H3SA 121.6 . .
C4S C3S H3SA 121.6 . .
C5S C4S C3S 117.7(11) . .
C5S C4S H4SA 121.1 . .
C3S C4S H4SA 121.1 . .
N1S C5S C4S 127.3(10) . .
N1S C5S H5SA 116.3 . .
C4S C5S H5SA 116.3 . .
C6S N2S C10S 120.0 . .
N2S C6S C7S 120.0 . .
N2S C6S H6S 120.0 . .
C7S C6S H6S 120.0 . .
C6S C7S C8S 120.0 . .
C6S C7S H7S 120.0 . .
C8S C7S H7S 120.0 . .
C9S C8S C7S 120.0 . .
C9S C8S H8S 120.0 . .
C7S C8S H8S 120.0 . .
C8S C9S C10S 120.0 . .
C8S C9S H9S 120.0 . .
C10S C9S H9S 120.0 . .
C9S C10S N2S 120.0 . .
C9S C10S H10S 120.0 . .
N2S C10S H10S 120.0 . .
C11S N3S C15S 120.0 . .
C12S C11S N3S 120.0 . .
C12S C11S H11B 120.0 . .
N3S C11S H11B 120.0 . .
C11S C12S C13S 120.0 . .
C11S C12S H12B 120.0 . .
C13S C12S H12B 120.0 . .
C12S C13S C14S 120.0 . .
C12S C13S H13B 120.0 . .
C14S C13S H13B 120.0 . .
C15S C14S C13S 120.0 . .
C15S C14S H14A 120.0 . .
C13S C14S H14A 120.0 . .
C14S C15S N3S 120.0 . .
C14S C15S H15A 120.0 . .
N3S C15S H15A 120.0 . .
C16S N4S C20S 120.0 . .
N4S C16S C17S 120.0 . .
N4S C16S H16B 120.0 . .
C17S C16S H16B 120.0 . .
C18S C17S C16S 120.0 . .
C18S C17S H17A 120.0 . .
C16S C17S H17A 120.0 . .
C19S C18S C17S 120.0 . .
C19S C18S H18A 120.0 . .
C17S C18S H18A 120.0 . .
C20S C19S C18S 120.0 . .
C20S C19S H19B 120.0 . .
C18S C19S H19B 120.0 . .
C19S C20S N4S 120.0 . .
C19S C20S H20B 120.0 . .
N4S C20S H20B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.856(6) .
Co1 O7 1.871(5) .
Co1 O8 1.889(4) .
Co1 O2 1.893(4) .
Co1 N3 1.957(5) .
Co1 N4 1.965(5) .
Co1 Na1 3.528(2) .
Co2 O13 1.954(4) .
Co2 N1 2.039(4) .
Co2 O3 2.116(3) .
Co2 O4 2.117(4) .
Co2 O15B 2.151(14) 3_666
Co2 N5 2.178(5) .
Co2 O15A 2.185(16) 3_666
Co2 Na2B 3.408(4) .
Co2 Na2A 3.605(6) .
Co3 O13 1.949(4) .
Co3 O15A 1.958(14) 3_666
Co3 N2 2.044(4) .
Co3 O9 2.137(4) .
Co3 O10 2.138(4) .
Co3 N6 2.163(5) .
Co3 O15B 2.248(10) 3_666
Co3 Na2B 3.404(4) .
Co3 Na2A 3.562(5) .
Co4 O6 1.974(4) .
Co4 O12 1.982(4) .
Co4 O11 2.046(4) .
Co4 O5 2.049(4) .
Co4 O14A 2.088(15) .
Co4 N7 2.104(5) .
Co4 O14B 2.110(14) .
Co4 Na2A 3.073(6) .
Co4 Na1 3.153(2) 3_666
Co4 Na2B 3.375(4) .
Na1 O14A 2.231(18) 3_666
Na1 O14B 2.320(18) 3_666
Na1 O9 2.370(4) .
Na1 O3 2.408(4) .
Na1 O2 2.477(4) .
Na1 O12 2.496(5) 3_666
Na1 O8 2.511(4) .
Na1 O6 2.602(4) 3_666
Na1 C32 3.058(6) .
Na1 C9 3.100(6) .
Na1 Co4 3.153(2) 3_666
Na2A O11 2.203(7) .
Na2A O16A 2.241(14) .
Na2A O5 2.271(6) .
Na2A O10 2.365(6) .
Na2A O4 2.447(6) .
Na2A O15A 2.78(2) 3_666
Na2A O16A 2.970(18) 3_666
Na2A C38 3.086(7) .
Na2A C72A 3.118(17) 3_666
Na2B O17 2.244(10) .
Na2B O10 2.267(5) .
Na2B O4 2.267(5) .
Na2B O5 2.397(5) .
Na2B O11 2.402(5) .
Na2B O15B 2.803(14) 3_666
Na2B O16B 2.991(16) .
O1 C1 1.270(11) .
O2 C7 1.279(7) .
O3 C9 1.278(7) .
O4 C15 1.274(6) .
O5 C17 1.266(6) .
O6 C23 1.305(7) .
O6 Na1 2.602(4) 3_666
O7 C24 1.290(9) .
O8 C30 1.288(7) .
O9 C32 1.278(7) .
O10 C38 1.276(7) .
O11 C40 1.272(6) .
O12 C46 1.280(7) .
O12 Na1 2.496(5) 3_666
O14A C72A 1.310(8) .
O14A Na1 2.230(18) 3_666
O15A C72A 1.340(8) .
O15A Co3 1.958(14) 3_666
O15A Co2 2.185(16) 3_666
O15A Na2A 2.785(19) 3_666
O16A C72A 1.239(8) .
O16A Na2A 2.970(18) 3_666
C72A Na2A 3.118(17) 3_666
O14B C72B 1.313(8) .
O14B Na1 2.320(18) 3_666
O15B C72B 1.352(8) .
O15B Co2 2.151(14) 3_666
O15B Co3 2.248(10) 3_666
O15B Na2B 2.803(14) 3_666
O16B C72B 1.246(8) .
N1 C14 1.327(7) .
N1 C10 1.348(6) .
N2 C37 1.330(8) .
N2 C33 1.336(7) .
N3 C51 1.310(9) .
N3 C47 1.342(8) .
N4 C52 1.335(9) .
N4 C56 1.335(9) .
N5 C57 1.311(8) .
N5 C61 1.336(8) .
N6 C66 1.301(10) .
N6 C62 1.320(9) .
N7 C67A 1.19(2) .
N7 C71B 1.25(2) .
N7 C67B 1.35(3) .
N7 C71A 1.364(16) .
C1 C2 1.441(11) .
C1 C6 1.451(12) .
C2 C3 1.366(17) .
C2 H2A 0.9500 .
C3 C4 1.402(17) .
C3 H3A 0.9500 .
C4 C5 1.376(10) .
C4 H4A 0.9500 .
C5 C6 1.380(11) .
C5 H5A 0.9500 .
C6 C7 1.488(8) .
C7 C8 1.402(8) .
C8 C9 1.386(7) .
C8 H8A 0.9500 .
C9 C10 1.505(8) .
C10 C11 1.381(8) .
C11 C12 1.393(8) .
C11 H11A 0.9500 .
C12 C13 1.373(8) .
C12 H12A 0.9500 .
C13 C14 1.395(8) .
C13 H13A 0.9500 .
C14 C15 1.506(7) .
C15 C16 1.378(7) .
C16 C17 1.412(7) .
C16 H16A 0.9500 .
C17 C18 1.466(7) .
C18 C19 1.425(7) .
C18 C23 1.428(7) .
C19 C20 1.390(8) .
C19 H19A 0.9500 .
C20 C21 1.373(9) .
C20 H20A 0.9500 .
C21 C22 1.358(9) .
C21 H21A 0.9500 .
C22 C23 1.417(7) .
C22 H22A 0.9500 .
C24 C29 1.406(10) .
C24 C25 1.432(9) .
C25 C26 1.377(14) .
C25 H25A 0.9500 .
C26 C27 1.360(15) .
C26 H26A 0.9500 .
C27 C28 1.405(10) .
C27 H27A 0.9500 .
C28 C29 1.419(10) .
C28 H28A 0.9500 .
C29 C30 1.460(8) .
C30 C31 1.406(9) .
C31 C32 1.389(8) .
C31 H31A 0.9500 .
C32 C33 1.494(9) .
C33 C34 1.384(8) .
C34 C35 1.369(9) .
C34 H34A 0.9500 .
C35 C36 1.392(8) .
C35 H35A 0.9500 .
C36 C37 1.396(8) .
C36 H36A 0.9500 .
C37 C38 1.497(8) .
C38 C39 1.386(8) .
C39 C40 1.422(8) .
C39 H39A 0.9500 .
C40 C41 1.462(7) .
C41 C42 1.429(9) .
C41 C46 1.434(8) .
C42 C43 1.360(10) .
C42 H42A 0.9500 .
C43 C44 1.398(12) .
C43 H43A 0.9500 .
C44 C45 1.353(11) .
C44 H44A 0.9500 .
C45 C46 1.426(8) .
C45 H45A 0.9500 .
C47 C48 1.366(11) .
C47 H47A 0.9500 .
C48 C49 1.354(14) .
C48 H48A 0.9500 .
C49 C50 1.383(14) .
C49 H49A 0.9500 .
C50 C51 1.354(12) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 C53 1.386(11) .
C52 H52A 0.9500 .
C53 C54 1.390(14) .
C53 H53A 0.9500 .
C54 C55 1.381(12) .
C54 H54A 0.9500 .
C55 C56 1.389(10) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C58 1.396(10) .
C57 H57A 0.9500 .
C58 C59 1.361(13) .
C58 H58A 0.9500 .
C59 C60 1.384(13) .
C59 H59A 0.9500 .
C60 C61 1.368(10) .
C60 H60A 0.9500 .
C61 H61A 0.9500 .
C62 C63 1.397(11) .
C62 H62A 0.9500 .
C63 C64 1.318(12) .
C63 H63A 0.9500 .
C64 C65 1.359(13) .
C64 H64A 0.9500 .
C65 C66 1.377(12) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C67A C68A 1.42(3) .
C67A H67A 0.9500 .
C68A C69A 1.14(3) .
C68A H68A 0.9500 .
C69A C70A 1.42(3) .
C69A H69A 0.9500 .
C70A C71A 1.354(18) .
C70A H70A 0.9500 .
C71A H71A 0.9500 .
C67B C68B 1.29(3) .
C67B H67B 0.9500 .
C68B C69B 1.83(4) .
C68B H68B 0.9500 .
C69B C70B 1.06(3) .
C69B H69B 0.9500 .
C70B C71B 1.39(3) .
C70B H70B 0.9500 .
C71B H71B 0.9500 .
B1 F4 1.327(10) .
B1 F1 1.340(10) .
B1 F2 1.370(10) .
B1 F3 1.383(11) .
N1S C5S 1.275(11) .
N1S C1S 1.332(11) .
C1S C2S 1.357(12) .
C1S H1SA 0.9500 .
C2S C3S 1.343(15) .
C2S H2SA 0.9500 .
C3S C4S 1.388(17) .
C3S H3SA 0.9500 .
C4S C5S 1.355(14) .
C4S H4SA 0.9500 .
C5S H5SA 0.9500 .
N2S C6S 1.3900 .
N2S C10S 1.3900 .
C6S C7S 1.3900 .
C6S H6S 0.9500 .
C7S C8S 1.3900 .
C7S H7S 0.9500 .
C8S C9S 1.3900 .
C8S H8S 0.9500 .
C9S C10S 1.3900 .
C9S H9S 0.9500 .
C10S H10S 0.9500 .
N3S C11S 1.3900 .
N3S C15S 1.3900 .
C11S C12S 1.3900 .
C11S H11B 0.9500 .
C12S C13S 1.3900 .
C12S H12B 0.9500 .
C13S C14S 1.3900 .
C13S H13B 0.9500 .
C14S C15S 1.3900 .
C14S H14A 0.9500 .
C15S H15A 0.9500 .
N4S C16S 1.3900 .
N4S C20S 1.3900 .
C16S C17S 1.3900 .
C16S H16B 0.9500 .
C17S C18S 1.3900 .
C17S H17A 0.9500 .
C18S C19S 1.3900 .
C18S H18A 0.9500 .
C19S C20S 1.3900 .
C19S H19B 0.9500 .
C20S H20B 0.9500 .
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
1 0.283 -0.008 0.269 14.1 2.0
2 0.500 0.000 0.501 581.3 153.2
3 0.724 0.004 0.733 13.0 1.9
4 0.500 0.500 0.000 582.9 153.9
5 0.724 0.496 0.233 13.3 1.9
6 0.276 0.504 0.767 12.0 2.0
