#------------------------------------------------------------------------------
#$Date: 2017-12-20 01:47:21 +0200 (Wed, 20 Dec 2017) $
#$Revision: 204365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/68/4126881.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_4126881
loop_
_publ_author_name
'Luo, Dong'
'Wang, Xue-Zhi'
'Yang, Chen'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Self-Assembly of Chiral Metal-Organic Tetartoid.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11285
_journal_year                    2017
_chemical_formula_sum            'C96 H84 Co8 N42 O18'
_chemical_formula_weight         2585.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.076(3)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                105.169(3)
_cell_formula_units_Z            2
_cell_length_a                   15.5006(5)
_cell_length_b                   15.8244(6)
_cell_length_c                   28.8173(5)
_cell_measurement_reflns_used    10757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.1990
_cell_measurement_theta_min      2.9720
_cell_volume                     6600.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50902
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        63.827
_diffrn_reflns_theta_max         63.827
_diffrn_reflns_theta_min         2.980
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.261
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.32866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         20770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9849
_reflns_number_total             20770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b11285_si_002.cif
_cod_data_source_block           6
_cod_database_code               4126881
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C71 C -0.0565(6) 0.1320(7) 0.3787(4) 0.126(3) Uani 1 1 d . .
H71 H -0.0896 0.0748 0.3804 0.151 Uiso 1 1 calc R U
Co6 Co 0.23224(6) 1.07219(6) 0.09134(3) 0.0622(3) Uani 1 1 d . .
Co8 Co 0.68689(6) 0.84452(6) 0.09846(3) 0.0638(3) Uani 1 1 d . .
Co5 Co 0.28892(6) 0.69356(6) 0.02073(4) 0.0709(3) Uani 1 1 d . .
Co7 Co 0.64269(6) 1.21565(6) 0.17397(3) 0.0697(3) Uani 1 1 d . .
Co2 Co 0.29772(7) 0.27703(6) 0.34449(3) 0.0726(3) Uani 1 1 d . .
Co3 Co 0.59862(7) 0.19315(7) 0.45655(4) 0.0794(3) Uani 1 1 d . .
Co4 Co 0.52854(7) 0.65828(7) 0.35305(4) 0.0777(3) Uani 1 1 d . .
Co1 Co 0.15930(7) 0.41367(7) 0.52684(4) 0.0825(3) Uani 1 1 d . .
N3 N 0.3644(3) 1.1433(3) 0.11705(16) 0.0614(12) Uani 1 1 d . .
N17 N 0.4276(3) 0.7191(4) 0.02906(17) 0.0722(13) Uani 1 1 d . .
N9 N 0.6272(3) 1.0778(3) 0.15711(18) 0.0675(13) Uani 1 1 d . .
N10 N 0.6507(3) 0.9482(3) 0.12612(17) 0.0654(12) Uani 1 1 d . .
N12 N 0.7323(3) 0.8945(3) 0.04773(17) 0.0587(11) Uani 1 1 d . .
N15 N 0.5720(3) 0.7846(3) 0.06243(17) 0.0649(12) Uani 1 1 d . .
N4 N 0.5092(3) 1.2048(3) 0.15065(17) 0.0689(13) Uani 1 1 d . .
N11 N 0.8108(3) 0.9055(3) 0.13094(19) 0.0721(13) Uani 1 1 d . .
N19 N 0.2717(3) 0.8129(3) 0.05594(18) 0.0693(13) Uani 1 1 d . .
N2 N 0.2317(4) 1.2181(3) 0.10076(17) 0.0676(13) Uani 1 1 d . .
N7 N 0.6934(4) 1.2524(3) 0.11643(19) 0.0732(13) Uani 1 1 d . .
C29 C 0.6578(4) 1.0306(4) 0.1211(2) 0.0609(14) Uani 1 1 d . .
H29 H 0.6810 1.0530 0.0959 0.073 Uiso 1 1 calc R U
C12 C 0.4411(4) 1.1298(4) 0.1325(2) 0.0666(16) Uani 1 1 d . .
H12 H 0.4473 1.0724 0.1310 0.080 Uiso 1 1 calc R U
N14 N 0.6439(3) 0.8039(3) 0.15421(18) 0.0720(13) Uani 1 1 d . .
C26 C 0.8209(4) 0.9435(4) 0.0575(2) 0.0625(15) Uani 1 1 d . .
O6 O 0.1939(4) 1.0739(3) 0.16534(17) 0.0951(14) Uani 1 1 d . .
N16 N 0.7132(4) 0.7325(4) 0.07020(19) 0.0717(14) Uani 1 1 d . .
N20 N 0.2445(3) 0.9447(3) 0.08800(18) 0.0687(13) Uani 1 1 d . .
C44 C 0.2581(4) 0.8892(4) 0.0482(2) 0.0679(16) Uani 1 1 d . .
H44 H 0.2580 0.9030 0.0184 0.081 Uiso 1 1 calc R U
C10 C 0.3847(4) 1.2362(4) 0.1252(2) 0.0614(15) Uani 1 1 d . .
C6 C 0.1180(4) 1.2357(4) 0.0401(2) 0.0681(16) Uani 1 1 d . .
O3 O 0.2717(4) 0.5453(4) -0.0097(2) 0.125(2) Uani 1 1 d . .
N8 N 0.7889(4) 1.2382(4) 0.1932(2) 0.0802(15) Uani 1 1 d . .
C22 C 0.8230(4) 0.9839(5) 0.2161(2) 0.0789(18) Uani 1 1 d . .
C34 C 0.5538(5) 0.6418(5) 0.1388(2) 0.0762(18) Uani 1 1 d . .
O4 O 0.0913(3) 1.0458(3) 0.1055(2) 0.0887(13) Uani 1 1 d . .
N18 N 0.2914(3) 0.6791(3) 0.09484(19) 0.0756(14) Uani 1 1 d . .
C13 C 0.6628(5) 1.2648(4) 0.0741(3) 0.0783(18) Uani 1 1 d . .
H13 H 0.6024 1.2594 0.0643 0.094 Uiso 1 1 calc R U
C45 C 0.4885(4) 0.7930(4) 0.0563(2) 0.0694(16) Uani 1 1 d . .
H45 H 0.4741 0.8454 0.0697 0.083 Uiso 1 1 calc R U
C48 C 0.6451(5) 0.6735(5) 0.0426(3) 0.0794(18) Uani 1 1 d . .
H48 H 0.6493 0.6172 0.0272 0.095 Uiso 1 1 calc R U
C31 C 0.6161(4) 0.9426(4) 0.1684(2) 0.0663(15) Uani 1 1 d . .
C8 C 0.1549(4) 1.2539(4) 0.0920(2) 0.0729(17) Uani 1 1 d . .
H8A H 0.1739 1.3186 0.1054 0.087 Uiso 1 1 calc R U
H8B H 0.1070 1.2276 0.1088 0.087 Uiso 1 1 calc R U
C15 C 0.7840(4) 1.2648(4) 0.1163(3) 0.0775(18) Uani 1 1 d . .
C39 C 0.4681(5) 0.6552(4) 0.1360(2) 0.0718(17) Uani 1 1 d . .
H39 H 0.4622 0.7113 0.1506 0.086 Uiso 1 1 calc R U
C1 C 0.2001(4) 1.2892(4) -0.0741(3) 0.0827(19) Uani 1 1 d . .
H1A H 0.1688 1.2637 -0.1067 0.099 Uiso 1 1 calc R U
H1B H 0.2116 1.3541 -0.0676 0.099 Uiso 1 1 calc R U
C9 C 0.3098(4) 1.2724(4) 0.1161(2) 0.0672(16) Uani 1 1 d . .
H9 H 0.3189 1.3343 0.1214 0.081 Uiso 1 1 calc R U
C42 C 0.2674(4) 0.8215(4) 0.1044(2) 0.0763(17) Uani 1 1 d . .
C2 C 0.1406(4) 1.2531(4) -0.0398(3) 0.0726(17) Uani 1 1 d . .
C16 C 0.8322(5) 1.2592(5) 0.1598(3) 0.085(2) Uani 1 1 d . .
H16 H 0.8947 1.2707 0.1634 0.102 Uiso 1 1 calc R U
C41 C 0.2781(5) 0.7460(5) 0.1235(3) 0.087(2) Uani 1 1 d . .
H41 H 0.2752 0.7467 0.1557 0.104 Uiso 1 1 calc R U
C27 C 0.8478(4) 0.9693(4) 0.0169(2) 0.0670(16) Uani 1 1 d . .
H27 H 0.9050 1.0034 0.0141 0.080 Uiso 1 1 calc R U
C36 C 0.4843(7) 0.4913(5) 0.0945(3) 0.097(2) Uani 1 1 d . .
H36 H 0.4896 0.4344 0.0811 0.117 Uiso 1 1 calc R U
C43 C 0.2496(4) 0.9009(4) 0.1234(2) 0.0759(17) Uani 1 1 d . .
H43 H 0.2422 0.9212 0.1551 0.091 Uiso 1 1 calc R U
C18 C 0.8184(4) 1.1366(5) 0.2439(3) 0.0802(18) Uani 1 1 d . .
C33 C 0.6369(5) 0.7156(4) 0.1658(2) 0.0826(19) Uani 1 1 d . .
H33A H 0.6357 0.7224 0.2000 0.099 Uiso 1 1 calc R U
H33B H 0.6903 0.6974 0.1583 0.099 Uiso 1 1 calc R U
C7 C 0.1739(4) 1.2637(4) 0.0083(2) 0.0700(16) Uani 1 1 d . .
H7 H 0.2352 1.2903 0.0189 0.084 Uiso 1 1 calc R U
C47 C 0.5613(5) 0.6975(4) 0.0361(2) 0.0686(16) Uani 1 1 d . .
C46 C 0.4749(5) 0.6587(4) 0.0163(2) 0.0733(17) Uani 1 1 d . .
H46 H 0.4514 0.6004 -0.0029 0.088 Uiso 1 1 calc R U
C30 C 0.6003(4) 1.0227(4) 0.1864(2) 0.0750(17) Uani 1 1 d . .
H30 H 0.5752 1.0372 0.2142 0.090 Uiso 1 1 calc R U
C11 C 0.4731(4) 1.2737(4) 0.1450(2) 0.0742(17) Uani 1 1 d . .
H11 H 0.5038 1.3350 0.1532 0.089 Uiso 1 1 calc R U
C32 C 0.6125(4) 0.8608(4) 0.1818(2) 0.0765(18) Uani 1 1 d . .
H32 H 0.5888 0.8485 0.2091 0.092 Uiso 1 1 calc R U
N1 N 0.1137(5) 1.0581(4) 0.1500(3) 0.0891(17) Uani 1 1 d . .
C14 C 0.8044(5) 1.2865(4) 0.0740(3) 0.0799(18) Uani 1 1 d . .
H14 H 0.8618 1.2996 0.0651 0.096 Uiso 1 1 calc R U
C24 C 0.8467(4) 0.9102(5) 0.1809(2) 0.0842(19) Uani 1 1 d . .
H24A H 0.9118 0.9222 0.1840 0.101 Uiso 1 1 calc R U
H24B H 0.8217 0.8526 0.1884 0.101 Uiso 1 1 calc R U
C38 C 0.3919(5) 0.5876(5) 0.1124(3) 0.0828(19) Uani 1 1 d . .
O2 O 0.1603(4) 0.5944(4) 0.0077(2) 0.1229(18) Uani 1 1 d . .
C25 C 0.8624(4) 0.9473(4) 0.1048(2) 0.0730(17) Uani 1 1 d . .
H25 H 0.9228 0.9781 0.1160 0.088 Uiso 1 1 calc R U
C4 C -0.0078(5) 1.1819(5) -0.0235(3) 0.100(2) Uani 1 1 d . .
H4 H -0.0689 1.1527 -0.0340 0.120 Uiso 1 1 calc R U
C40 C 0.2991(5) 0.6019(5) 0.1128(3) 0.100(2) Uani 1 1 d . .
H40A H 0.2547 0.5482 0.0934 0.120 Uiso 1 1 calc R U
H40B H 0.2853 0.6100 0.1454 0.120 Uiso 1 1 calc R U
C3 C 0.0489(5) 1.2119(5) -0.0553(3) 0.092(2) Uani 1 1 d . .
H3 H 0.0254 1.2044 -0.0871 0.110 Uiso 1 1 calc R U
C5 C 0.0280(5) 1.1960(5) 0.0242(3) 0.089(2) Uani 1 1 d . .
H5 H -0.0101 1.1781 0.0458 0.107 Uiso 1 1 calc R U
O5 O 0.0554(4) 1.0577(4) 0.1773(2) 0.142(2) Uani 1 1 d . .
C21 C 0.7855(5) 0.9627(6) 0.2566(3) 0.095(2) Uani 1 1 d . .
H21 H 0.7752 0.9048 0.2614 0.115 Uiso 1 1 calc R U
C35 C 0.5609(6) 0.5576(5) 0.1172(3) 0.089(2) Uani 1 1 d . .
H35 H 0.6169 0.5463 0.1181 0.107 Uiso 1 1 calc R U
C17 C 0.8391(5) 1.2316(5) 0.2371(3) 0.094(2) Uani 1 1 d . .
H17A H 0.8247 1.2700 0.2645 0.113 Uiso 1 1 calc R U
H17B H 0.9033 1.2539 0.2361 0.113 Uiso 1 1 calc R U
C23 C 0.8413(4) 1.0708(6) 0.2118(2) 0.0837(19) Uani 1 1 d . .
H23 H 0.8701 1.0863 0.1865 0.100 Uiso 1 1 calc R U
C19 C 0.7788(5) 1.1155(6) 0.2822(3) 0.097(2) Uani 1 1 d . .
H19 H 0.7618 1.1590 0.3035 0.116 Uiso 1 1 calc R U
C37 C 0.3990(6) 0.5041(5) 0.0903(3) 0.096(2) Uani 1 1 d . .
H37 H 0.3488 0.4583 0.0733 0.115 Uiso 1 1 calc R U
N42 N 0.1912(7) 0.5292(6) -0.0102(3) 0.145(3) Uani 1 1 d . .
C20 C 0.7640(5) 1.0295(7) 0.2892(3) 0.109(3) Uani 1 1 d . .
H20 H 0.7395 1.0161 0.3161 0.130 Uiso 1 1 calc R U
O1 O 0.1356(6) 0.4560(5) -0.0265(4) 0.243(5) Uani 1 1 d . .
N33 N 0.2568(3) 0.2966(3) 0.40483(17) 0.0687(13) Uani 1 1 d . .
N39 N 0.5387(4) 0.2153(4) 0.51691(19) 0.0781(14) Uani 1 1 d . .
N13 N 0.7753(4) 0.9358(3) -0.01830(18) 0.0679(13) Uani 1 1 d . .
N23 N 0.4246(4) 0.5479(3) 0.35554(18) 0.0759(14) Uani 1 1 d . .
N24 N 0.3499(4) 0.4027(3) 0.35047(17) 0.0697(13) Uani 1 1 d . .
O7 O 0.6235(3) 1.2261(4) 0.24890(16) 0.0944(14) Uani 1 1 d . .
N34 N 0.2050(4) 0.3361(4) 0.47397(19) 0.0836(15) Uani 1 1 d . .
N35 N 0.2502(4) 0.4074(4) 0.58168(19) 0.0838(15) Uani 1 1 d . .
N25 N 0.1906(4) 0.3005(4) 0.31547(18) 0.0779(14) Uani 1 1 d . .
N29 N 0.3442(4) 0.2477(3) 0.28414(19) 0.0824(15) Uani 1 1 d . .
N40 N 0.4827(4) 0.0663(3) 0.4461(2) 0.0871(16) Uani 1 1 d . .
N30 N 0.4069(3) 0.2593(3) 0.37005(19) 0.0696(13) Uani 1 1 d . .
N6 N 0.7287(4) 1.2860(3) 0.04725(19) 0.0755(14) Uani 1 1 d . .
C62 C 0.4271(5) 0.4643(4) 0.3621(2) 0.0703(16) Uani 1 1 d . .
H62 H 0.4798 0.4533 0.3738 0.084 Uiso 1 1 calc R U
O8 O 0.6604(3) 1.3471(3) 0.2248(2) 0.1019(15) Uani 1 1 d . .
O16 O 0.6633(4) 0.1177(4) 0.4033(2) 0.1199(19) Uani 1 1 d . .
C81 C 0.2527(4) 0.3643(4) 0.4401(2) 0.0719(17) Uani 1 1 d . .
H81 H 0.2798 0.4246 0.4413 0.086 Uiso 1 1 calc R U
C28 C 0.7051(4) 0.8909(3) 0.0017(2) 0.0625(15) Uani 1 1 d . .
H28 H 0.6468 0.8621 -0.0144 0.075 Uiso 1 1 calc R U
N32 N 0.2330(4) 0.1504(3) 0.3426(2) 0.0819(15) Uani 1 1 d . .
C61 C 0.4477(5) 0.2532(4) 0.4111(2) 0.0713(17) Uani 1 1 d . .
H61 H 0.4256 0.2636 0.4402 0.086 Uiso 1 1 calc R U
N27 N 0.2201(4) 0.5440(4) 0.5229(2) 0.0786(15) Uani 1 1 d . .
C63 C 0.3371(5) 0.5333(5) 0.3381(2) 0.0791(18) Uani 1 1 d . .
H63 H 0.3124 0.5765 0.3296 0.095 Uiso 1 1 calc R U
C60 C 0.5316(5) 0.2210(4) 0.3588(3) 0.0800(19) Uani 1 1 d . .
H60 H 0.5789 0.2064 0.3443 0.096 Uiso 1 1 calc R U
O14 O 0.0530(5) 0.3002(5) 0.5370(3) 0.148(2) Uani 1 1 d . .
O17 O 0.6857(4) 0.1130(4) 0.4774(3) 0.1235(19) Uani 1 1 d . .
N31 N 0.5239(4) 0.2304(3) 0.4057(2) 0.0821(15) Uani 1 1 d . .
N26 N 0.0674(4) 0.4329(4) 0.4702(2) 0.0880(16) Uani 1 1 d . .
O9 O 0.6516(6) 1.3532(4) 0.2997(2) 0.172(3) Uani 1 1 d . .
N5 N 0.6441(4) 1.3107(5) 0.2591(3) 0.1028(19) Uani 1 1 d . .
O13 O 0.0662(5) 0.4284(7) 0.5817(3) 0.157(3) Uani 1 1 d . .
C96 C 0.5477(5) 0.2791(5) 0.5566(2) 0.0834(19) Uani 1 1 d . .
H96 H 0.5935 0.3332 0.5643 0.100 Uiso 1 1 calc R U
C56 C 0.4069(6) 0.4049(5) 0.2385(2) 0.0841(19) Uani 1 1 d . .
H56 H 0.4552 0.3858 0.2492 0.101 Uiso 1 1 calc R U
C84 C 0.1958(4) 0.1412(5) 0.3802(3) 0.0803(18) Uani 1 1 d . .
H84 H 0.1628 0.0851 0.3835 0.096 Uiso 1 1 calc R U
C52 C 0.3520(7) 0.5207(6) 0.2173(3) 0.099(2) Uani 1 1 d . .
H52 H 0.3629 0.5798 0.2142 0.119 Uiso 1 1 calc R U
C57 C 0.3012(5) 0.2492(5) 0.2356(2) 0.091(2) Uani 1 1 d . .
H57A H 0.2365 0.2220 0.2320 0.109 Uiso 1 1 calc R U
H57B H 0.3250 0.2142 0.2108 0.109 Uiso 1 1 calc R U
C58 C 0.4227(5) 0.2329(4) 0.2894(3) 0.0845(19) Uani 1 1 d . .
H58 H 0.4532 0.2207 0.2635 0.101 Uiso 1 1 calc R U
C50 C 0.5170(5) 0.5514(5) 0.2392(2) 0.087(2) Uani 1 1 d . .
H50A H 0.5531 0.5220 0.2191 0.104 Uiso 1 1 calc R U
H50B H 0.5159 0.6062 0.2294 0.104 Uiso 1 1 calc R U
C83 C 0.2072(4) 0.2191(5) 0.4157(2) 0.0745(17) Uani 1 1 d . .
C90 C 0.4214(6) -0.0020(5) 0.3589(3) 0.094(2) Uani 1 1 d . .
C54 C 0.2487(5) 0.3760(6) 0.2142(2) 0.096(2) Uani 1 1 d . .
H54 H 0.1900 0.3379 0.2079 0.115 Uiso 1 1 calc R U
C91 C 0.3472(5) 0.0303(4) 0.3546(3) 0.087(2) Uani 1 1 d . .
H91 H 0.3207 0.0475 0.3815 0.105 Uiso 1 1 calc R U
C94 C 0.4623(5) 0.1475(5) 0.5181(3) 0.0787(18) Uani 1 1 d . .
C59 C 0.4590(5) 0.2364(4) 0.3360(2) 0.0745(17) Uani 1 1 d . .
C82 C 0.1762(5) 0.2440(5) 0.4572(3) 0.0858(19) Uani 1 1 d . .
H82 H 0.1404 0.2044 0.4724 0.103 Uiso 1 1 calc R U
C55 C 0.3204(6) 0.3462(5) 0.2300(2) 0.086(2) Uani 1 1 d . .
C89 C 0.4604(6) -0.0277(5) 0.3171(4) 0.120(3) Uani 1 1 d . .
H89 H 0.5110 -0.0486 0.3191 0.144 Uiso 1 1 calc R U
C85 C 0.2293(5) 0.0709(5) 0.3043(3) 0.098(2) Uani 1 1 d . .
H85A H 0.2242 0.0863 0.2735 0.118 Uiso 1 1 calc R U
H85B H 0.1758 0.0228 0.3044 0.118 Uiso 1 1 calc R U
C88 C 0.4211(8) -0.0209(6) 0.2727(3) 0.120(3) Uani 1 1 d . .
H88 H 0.4449 -0.0398 0.2451 0.144 Uiso 1 1 calc R U
C51 C 0.4230(5) 0.4905(5) 0.2316(2) 0.0780(18) Uani 1 1 d . .
C86 C 0.3126(5) 0.0369(4) 0.3099(3) 0.092(2) Uani 1 1 d . .
C92 C 0.4581(6) -0.0154(5) 0.4062(3) 0.108(2) Uani 1 1 d . .
H92A H 0.4132 -0.0625 0.4150 0.129 Uiso 1 1 calc R U
H92B H 0.5112 -0.0362 0.4020 0.129 Uiso 1 1 calc R U
C95 C 0.4315(5) 0.1740(5) 0.5602(3) 0.090(2) Uani 1 1 d . .
H95 H 0.3818 0.1399 0.5707 0.108 Uiso 1 1 calc R U
C87 C 0.3515(6) 0.0115(5) 0.2693(3) 0.097(2) Uani 1 1 d . .
H87 H 0.3282 0.0175 0.2398 0.116 Uiso 1 1 calc R U
N38 N 0.4840(4) 0.2579(4) 0.58475(19) 0.0812(15) Uani 1 1 d . .
O12 O 0.4422(5) 0.7034(4) 0.3050(2) 0.127(2) Uani 1 1 d . .
N22 N 0.5592(4) 0.5749(4) 0.28873(19) 0.0824(15) Uani 1 1 d . .
C65 C 0.2019(5) 0.3841(5) 0.3166(2) 0.086(2) Uani 1 1 d . .
H65 H 0.1546 0.4045 0.3060 0.103 Uiso 1 1 calc R U
O18 O 0.7442(4) 0.0337(4) 0.4241(3) 0.165(3) Uani 1 1 d . .
C78 C 0.3110(5) 0.3621(5) 0.5773(3) 0.088(2) Uani 1 1 d . .
H78 H 0.3177 0.3269 0.5483 0.105 Uiso 1 1 calc R U
C74 C 0.0980(5) 0.5101(6) 0.4590(3) 0.093(2) Uani 1 1 d . .
H74 H 0.0678 0.5254 0.4342 0.111 Uiso 1 1 calc R U
C66 C 0.1001(5) 0.2386(5) 0.2989(3) 0.093(2) Uani 1 1 d . .
H66A H 0.1052 0.1800 0.2831 0.112 Uiso 1 1 calc R U
H66B H 0.0691 0.2605 0.2754 0.112 Uiso 1 1 calc R U
C67 C 0.0441(5) 0.2277(6) 0.3388(3) 0.095(2) Uani 1 1 d . .
N41 N 0.6992(5) 0.0872(5) 0.4336(4) 0.114(2) Uani 1 1 d . .
C49 C 0.6287(6) 0.5448(5) 0.2991(3) 0.092(2) Uani 1 1 d . .
H49 H 0.6500 0.5095 0.2753 0.110 Uiso 1 1 calc R U
C73 C -0.0196(5) 0.3720(6) 0.4426(3) 0.110(3) Uani 1 1 d . .
H73A H -0.0480 0.4056 0.4248 0.132 Uiso 1 1 calc R U
H73B H -0.0594 0.3522 0.4650 0.132 Uiso 1 1 calc R U
C68 C 0.0393(5) 0.3003(5) 0.3728(3) 0.090(2) Uani 1 1 d . .
H68 H 0.0715 0.3577 0.3708 0.108 Uiso 1 1 calc R U
C93 C 0.4362(5) 0.0694(5) 0.4802(3) 0.089(2) Uani 1 1 d . .
H93 H 0.3863 0.0215 0.4803 0.107 Uiso 1 1 calc R U
C70 C -0.0581(5) 0.2058(7) 0.4118(3) 0.105(2) Uani 1 1 d . .
H70 H -0.0916 0.1988 0.4368 0.126 Uiso 1 1 calc R U
C53 C 0.2666(7) 0.4653(6) 0.2078(3) 0.105(2) Uani 1 1 d . .
H53 H 0.2193 0.4857 0.1970 0.126 Uiso 1 1 calc R U
C75 C 0.1799(5) 0.5697(5) 0.4868(3) 0.0816(19) Uani 1 1 d . .
C64 C 0.2897(5) 0.4448(5) 0.3348(2) 0.0726(17) Uani 1 1 d . .
C72 C -0.0044(6) 0.1429(6) 0.3419(3) 0.114(3) Uani 1 1 d . .
H72 H -0.0024 0.0924 0.3192 0.136 Uiso 1 1 calc R U
C79 C 0.3302(5) 0.4321(5) 0.6525(3) 0.085(2) Uani 1 1 d . .
C80 C 0.2643(5) 0.4507(5) 0.6296(3) 0.095(2) Uani 1 1 d . .
H80 H 0.2313 0.4880 0.6436 0.114 Uiso 1 1 calc R U
C69 C -0.0103(5) 0.2927(6) 0.4092(3) 0.091(2) Uani 1 1 d . .
O15 O -0.0362(6) 0.3119(7) 0.5900(4) 0.236(5) Uani 1 1 d . .
N37 N 0.0271(7) 0.3468(10) 0.5710(4) 0.149(4) Uani 1 1 d . .
O11 O 0.5880(7) 0.7773(6) 0.3132(4) 0.193(5) Uani 1 1 d . .
O10 O 0.4839(7) 0.7848(5) 0.2570(3) 0.198(4) Uani 1 1 d . .
N21 N 0.5046(11) 0.7565(6) 0.2923(4) 0.160(5) Uani 1 1 d . .
N36 N 0.3626(4) 0.3726(4) 0.6196(2) 0.0981(18) Uani 1 1 d . .
C77 C 0.2894(5) 0.6147(5) 0.5453(3) 0.0858(19) Uani 1 1 d . .
H77 H 0.3276 0.6140 0.5717 0.103 Uiso 1 1 calc R U
C76 C 0.2300(6) 0.6576(6) 0.4907(3) 0.097(2) Uani 1 1 d . .
H76 H 0.2166 0.6927 0.4705 0.117 Uiso 1 1 calc R U
N28 N 0.2998(4) 0.6875(4) 0.5264(2) 0.0862(16) Uani 1 1 d . .
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'
Co Co -2.3653 3.6143 '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
C70 C71 C72 119.0(8) . .
N3 Co6 N20 97.96(19) . .
N3 Co6 N13 103.07(19) . 2_675
N20 Co6 N13 96.44(19) . 2_675
N3 Co6 O4 145.94(18) . .
N20 Co6 O4 97.65(18) . .
N13 Co6 O4 105.0(2) 2_675 .
N3 Co6 O6 93.42(18) . .
N20 Co6 O6 87.83(19) . .
N13 Co6 O6 162.2(2) 2_675 .
O4 Co6 O6 57.19(18) . .
N3 Co6 N2 76.62(19) . .
N20 Co6 N2 174.1(2) . .
N13 Co6 N2 87.18(17) 2_675 .
O4 Co6 N2 85.87(17) . .
O6 Co6 N2 90.12(17) . .
N15 Co8 N12 93.4(2) . .
N15 Co8 N10 92.8(2) . .
N12 Co8 N10 93.03(19) . .
N15 Co8 N16 83.1(2) . .
N12 Co8 N16 89.88(19) . .
N10 Co8 N16 175.1(2) . .
N15 Co8 N14 89.7(2) . .
N12 Co8 N14 175.0(2) . .
N10 Co8 N14 82.9(2) . .
N16 Co8 N14 94.4(2) . .
N15 Co8 N11 175.2(2) . .
N12 Co8 N11 82.5(2) . .
N10 Co8 N11 89.9(2) . .
N16 Co8 N11 94.4(2) . .
N14 Co8 N11 94.6(2) . .
N6 Co5 N19 96.3(2) 2_675 .
N6 Co5 N17 97.8(2) 2_675 .
N19 Co5 N17 103.1(2) . .
N6 Co5 O2 91.5(2) 2_675 .
N19 Co5 O2 107.3(2) . .
N17 Co5 O2 147.0(2) . .
N6 Co5 N18 172.0(2) 2_675 .
N19 Co5 N18 77.9(2) . .
N17 Co5 N18 88.98(19) . .
O2 Co5 N18 85.0(2) . .
N6 Co5 O3 90.9(2) 2_675 .
N19 Co5 O3 163.6(2) . .
N17 Co5 O3 90.4(2) . .
O2 Co5 O3 57.7(2) . .
N18 Co5 O3 93.3(2) . .
N7 Co7 N4 96.6(2) . .
N7 Co7 N9 101.9(2) . .
N4 Co7 N9 95.50(19) . .
N7 Co7 O7 158.1(2) . .
N4 Co7 O7 94.27(18) . .
N9 Co7 O7 95.9(2) . .
N7 Co7 N8 77.3(2) . .
N4 Co7 N8 173.2(2) . .
N9 Co7 N8 88.57(19) . .
O7 Co7 N8 90.7(2) . .
N7 Co7 O8 102.7(2) . .
N4 Co7 O8 92.03(19) . .
N9 Co7 O8 153.2(2) . .
O7 Co7 O8 57.86(19) . .
N8 Co7 O8 86.69(19) . .
N30 Co2 N33 93.4(2) . .
N30 Co2 N24 94.0(2) . .
N33 Co2 N24 92.8(2) . .
N30 Co2 N25 175.8(2) . .
N33 Co2 N25 89.6(2) . .
N24 Co2 N25 83.0(2) . .
N30 Co2 N29 82.3(2) . .
N33 Co2 N29 174.4(2) . .
N24 Co2 N29 91.1(2) . .
N25 Co2 N29 94.8(2) . .
N30 Co2 N32 89.8(2) . .
N33 Co2 N32 81.7(2) . .
N24 Co2 N32 173.4(2) . .
N25 Co2 N32 93.4(2) . .
N29 Co2 N32 94.7(2) . .
N28 Co3 N39 97.4(2) 2_666 .
N28 Co3 N31 94.7(2) 2_666 .
N39 Co3 N31 104.6(2) . .
N28 Co3 O16 96.9(2) 2_666 .
N39 Co3 O16 155.2(2) . .
N31 Co3 O16 94.2(2) . .
N28 Co3 O17 94.5(2) 2_666 .
N39 Co3 O17 100.4(2) . .
N31 Co3 O17 151.9(2) . .
O16 Co3 O17 58.4(2) . .
N28 Co3 N40 173.6(2) 2_666 .
N39 Co3 N40 76.2(2) . .
N31 Co3 N40 87.8(2) . .
O16 Co3 N40 88.8(2) . .
O17 Co3 N40 86.0(2) . .
N36 Co4 N23 101.8(2) 2_666 .
N36 Co4 N38 96.2(2) 2_666 2_666
N23 Co4 N38 97.2(2) . 2_666
N36 Co4 O12 159.8(2) 2_666 .
N23 Co4 O12 92.4(3) . .
N38 Co4 O12 96.1(2) 2_666 .
N36 Co4 N22 78.5(2) 2_666 .
N23 Co4 N22 87.97(19) . .
N38 Co4 N22 173.3(2) 2_666 .
O12 Co4 N22 87.9(2) . .
N36 Co4 O11 105.5(3) 2_666 .
N23 Co4 O11 148.1(3) . .
N38 Co4 O11 95.8(3) 2_666 .
O12 Co4 O11 57.3(3) . .
N22 Co4 O11 81.8(3) . .
N34 Co1 N27 104.0(2) . .
N34 Co1 N35 94.9(2) . .
N27 Co1 N35 97.9(2) . .
N34 Co1 N26 87.6(2) . .
N27 Co1 N26 77.4(2) . .
N35 Co1 N26 175.1(2) . .
N34 Co1 O14 94.2(3) . .
N27 Co1 O14 157.5(3) . .
N35 Co1 O14 93.6(2) . .
N26 Co1 O14 90.4(3) . .
N34 Co1 O13 151.1(3) . .
N27 Co1 O13 104.4(3) . .
N35 Co1 O13 86.5(2) . .
N26 Co1 O13 93.3(2) . .
O14 Co1 O13 57.0(3) . .
C12 N3 C10 103.8(5) . .
C12 N3 Co6 139.9(4) . .
C10 N3 Co6 116.1(4) . .
C45 N17 C46 105.1(5) . .
C45 N17 Co5 126.7(4) . .
C46 N17 Co5 127.0(4) . .
C30 N9 C29 106.8(5) . .
C30 N9 Co7 124.6(4) . .
C29 N9 Co7 127.4(4) . .
C29 N10 C31 106.5(5) . .
C29 N10 Co8 139.8(4) . .
C31 N10 Co8 113.0(4) . .
C28 N12 C26 106.2(5) . .
C28 N12 Co8 138.8(4) . .
C26 N12 Co8 114.7(4) . .
C45 N15 C47 102.7(5) . .
C45 N15 Co8 141.1(4) . .
C47 N15 Co8 115.7(4) . .
C12 N4 C11 104.1(5) . .
C12 N4 Co7 128.3(4) . .
C11 N4 Co7 127.2(4) . .
C25 N11 C24 119.7(5) . .
C25 N11 Co8 113.6(4) . .
C24 N11 Co8 126.7(4) . .
C44 N19 C42 103.4(5) . .
C44 N19 Co5 141.6(4) . .
C42 N19 Co5 114.9(4) . .
C9 N2 C8 119.4(5) . .
C9 N2 Co6 111.9(4) . .
C8 N2 Co6 128.7(4) . .
C15 N7 C13 105.1(5) . .
C15 N7 Co7 116.5(5) . .
C13 N7 Co7 138.3(5) . .
N10 C29 N9 111.0(5) . .
N3 C12 N4 115.1(5) . .
C32 N14 C33 118.0(5) . .
C32 N14 Co8 113.6(4) . .
C33 N14 Co8 128.2(4) . .
N12 C26 C27 109.2(5) . .
N12 C26 C25 113.0(5) . .
C27 C26 C25 137.5(6) . .
N1 O6 Co6 91.5(4) . .
C48 N16 C1 118.1(6) . 2_675
C48 N16 Co8 113.1(4) . .
C1 N16 Co8 128.7(5) 2_675 .
C44 N20 C43 105.1(5) . .
C44 N20 Co6 124.7(4) . .
C43 N20 Co6 130.0(4) . .
N19 C44 N20 113.7(5) . .
N3 C10 C11 109.1(5) . .
N3 C10 C9 116.6(5) . .
C11 C10 C9 134.1(6) . .
C5 C6 C7 119.0(6) . .
C5 C6 C8 120.9(6) . .
C7 C6 C8 120.0(6) . .
N42 O3 Co5 90.3(5) . .
C16 N8 C17 118.8(6) . .
C16 N8 Co7 111.6(4) . .
C17 N8 Co7 129.6(5) . .
C23 C22 C21 118.3(6) . .
C23 C22 C24 123.1(6) . .
C21 C22 C24 118.5(7) . .
C35 C34 C39 118.1(7) . .
C35 C34 C33 120.2(7) . .
C39 C34 C33 121.7(6) . .
N1 O4 Co6 93.0(4) . .
C41 N18 C40 118.9(6) . .
C41 N18 Co5 113.0(4) . .
C40 N18 Co5 128.0(5) . .
N7 C13 N6 112.8(6) . .
N17 C45 N15 113.9(5) . .
N16 C48 C47 118.1(6) . .
C30 C31 N10 107.3(5) . .
C30 C31 C32 138.6(6) . .
N10 C31 C32 114.0(5) . .
N2 C8 C6 113.9(5) . .
N7 C15 C14 107.6(6) . .
N7 C15 C16 114.8(6) . .
C14 C15 C16 137.4(7) . .
C38 C39 C34 121.9(6) . .
N16 C1 C2 111.9(5) 2_675 .
N2 C9 C10 118.8(6) . .
C43 C42 N19 109.7(5) . .
C43 C42 C41 134.1(6) . .
N19 C42 C41 116.1(6) . .
C3 C2 C7 118.4(6) . .
C3 C2 C1 119.6(6) . .
C7 C2 C1 121.9(6) . .
N8 C16 C15 119.6(6) . .
N18 C41 C42 117.9(6) . .
N13 C27 C26 107.5(5) . .
C35 C36 C37 123.7(7) . .
C42 C43 N20 108.2(5) . .
C19 C18 C23 119.5(7) . .
C19 C18 C17 120.5(7) . .
C23 C18 C17 120.0(7) . .
N14 C33 C34 113.3(5) . .
C6 C7 C2 121.6(6) . .
C46 C47 N15 110.1(5) . .
C46 C47 C48 139.3(6) . .
N15 C47 C48 110.2(6) . .
C47 C46 N17 108.2(5) . .
N9 C30 C31 108.2(5) . .
C10 C11 N4 107.9(5) . .
N14 C32 C31 116.5(6) . .
O6 N1 O4 118.3(6) . .
O6 N1 O5 121.8(7) . .
O4 N1 O5 119.8(7) . .
N6 C14 C15 109.8(6) . .
N11 C24 C22 111.1(5) . .
C39 C38 C37 120.1(7) . .
C39 C38 C40 120.8(6) . .
C37 C38 C40 119.0(7) . .
N42 O2 Co5 94.2(6) . .
N11 C25 C26 116.3(6) . .
C5 C4 C3 118.9(7) . .
N18 C40 C38 113.4(5) . .
C2 C3 C4 120.4(7) . .
C6 C5 C4 121.7(7) . .
C20 C21 C22 119.2(7) . .
C34 C35 C36 119.0(7) . .
N8 C17 C18 113.3(6) . .
C22 C23 C18 122.2(7) . .
C18 C19 C20 119.9(7) . .
C38 C37 C36 117.2(8) . .
O3 N42 O1 126.0(10) . .
O3 N42 O2 117.6(8) . .
O1 N42 O2 116.4(10) . .
C21 C20 C19 120.7(8) . .
C81 N33 C83 105.6(5) . .
C81 N33 Co2 139.9(5) . .
C83 N33 Co2 114.1(4) . .
C96 N39 C94 105.6(5) . .
C96 N39 Co3 139.4(5) . .
C94 N39 Co3 114.9(4) . .
C27 N13 C28 106.5(5) . .
C27 N13 Co6 130.1(4) . 2_675
C28 N13 Co6 122.5(4) . 2_675
C63 N23 C62 102.9(5) . .
C63 N23 Co4 125.0(4) . .
C62 N23 Co4 130.0(5) . .
C62 N24 C64 105.3(5) . .
C62 N24 Co2 141.1(5) . .
C64 N24 Co2 113.4(5) . .
N5 O7 Co7 93.9(5) . .
C81 N34 C82 103.5(5) . .
C81 N34 Co1 126.9(5) . .
C82 N34 Co1 127.8(5) . .
C78 N35 C80 104.8(6) . .
C78 N35 Co1 126.2(5) . .
C80 N35 Co1 128.9(5) . .
C65 N25 C66 118.0(6) . .
C65 N25 Co2 113.0(5) . .
C66 N25 Co2 128.6(4) . .
C58 N29 C57 120.6(6) . .
C58 N29 Co2 113.4(5) . .
C57 N29 Co2 125.7(5) . .
C93 N40 C92 119.3(6) . .
C93 N40 Co3 112.3(5) . .
C92 N40 Co3 128.3(5) . .
C61 N30 C59 105.7(5) . .
C61 N30 Co2 140.1(4) . .
C59 N30 Co2 113.8(5) . .
C14 N6 C13 104.7(6) . .
C14 N6 Co5 129.6(5) . 2_675
C13 N6 Co5 125.7(5) . 2_675
N24 C62 N23 114.4(6) . .
N5 O8 Co7 92.4(4) . .
N41 O16 Co3 93.2(5) . .
N33 C81 N34 113.0(6) . .
N12 C28 N13 110.6(5) . .
C84 N32 C85 120.8(6) . .
C84 N32 Co2 113.3(4) . .
C85 N32 Co2 125.8(5) . .
N31 C61 N30 112.0(5) . .
C75 N27 C77 106.1(6) . .
C75 N27 Co1 114.0(5) . .
C77 N27 Co1 139.8(5) . .
N23 C63 C64 109.9(6) . .
N31 C60 C59 109.0(6) . .
N37 O14 Co1 94.6(7) . .
N41 O17 Co3 92.0(5) . .
C61 N31 C60 105.7(6) . .
C61 N31 Co3 125.7(5) . .
C60 N31 Co3 127.6(5) . .
C74 N26 C73 116.9(7) . .
C74 N26 Co1 112.6(5) . .
C73 N26 Co1 130.5(5) . .
O9 N5 O8 123.0(8) . .
O9 N5 O7 121.2(8) . .
O8 N5 O7 115.7(7) . .
N37 O13 Co1 92.5(8) . .
N39 C96 N38 113.7(6) . .
C51 C56 C55 121.5(7) . .
N32 C84 C83 116.9(6) . .
C53 C52 C51 120.6(8) . .
N29 C57 C55 110.5(5) . .
N29 C58 C59 116.6(6) . .
N22 C50 C51 112.7(5) . .
C82 C83 N33 107.5(6) . .
C82 C83 C84 138.1(7) . .
N33 C83 C84 114.0(6) . .
C91 C90 C89 118.8(8) . .
C91 C90 C92 121.3(7) . .
C89 C90 C92 119.8(8) . .
C55 C54 C53 119.2(8) . .
C86 C91 C90 119.4(7) . .
N39 C94 C95 106.8(6) . .
N39 C94 C93 118.5(6) . .
C95 C94 C93 134.7(7) . .
N30 C59 C60 107.4(6) . .
N30 C59 C58 113.8(6) . .
C60 C59 C58 138.8(7) . .
C83 C82 N34 110.4(6) . .
C54 C55 C56 118.5(7) . .
C54 C55 C57 119.0(8) . .
C56 C55 C57 122.4(7) . .
C90 C89 C88 118.9(8) . .
N32 C85 C86 112.9(6) . .
C87 C88 C89 121.6(8) . .
C56 C51 C52 120.0(8) . .
C56 C51 C50 120.6(7) . .
C52 C51 C50 119.4(7) . .
C91 C86 C87 121.1(7) . .
C91 C86 C85 120.2(7) . .
C87 C86 C85 118.7(8) . .
N40 C92 C90 114.5(6) . .
N38 C95 C94 110.3(6) . .
C88 C87 C86 120.1(8) . .
C95 N38 C96 103.6(6) . .
C95 N38 Co4 131.3(5) . 2_666
C96 N38 Co4 125.0(5) . 2_666
N21 O12 Co4 96.2(8) . .
C49 N22 C50 118.2(6) . .
C49 N22 Co4 111.5(5) . .
C50 N22 Co4 130.3(5) . .
N25 C65 C64 117.6(7) . .
N35 C78 N36 112.5(6) . .
N26 C74 C75 116.7(7) . .
N25 C66 C67 113.3(6) . .
C72 C67 C68 118.0(8) . .
C72 C67 C66 120.3(8) . .
C68 C67 C66 121.7(8) . .
O16 N41 O18 123.9(9) . .
O16 N41 O17 116.5(7) . .
O18 N41 O17 119.6(9) . .
N22 C49 C79 118.1(7) . 2_666
N26 C73 C69 113.7(6) . .
C67 C68 C69 123.1(7) . .
N40 C93 C94 118.0(7) . .
C71 C70 C69 121.3(8) . .
C52 C53 C54 120.2(8) . .
N27 C75 C76 104.6(7) . .
N27 C75 C74 118.9(7) . .
C76 C75 C74 136.1(8) . .
N24 C64 C63 107.5(6) . .
N24 C64 C65 112.8(6) . .
C63 C64 C65 139.5(7) . .
C67 C72 C71 120.8(8) . .
C80 C79 N36 108.4(7) . .
C80 C79 C49 134.8(7) . 2_666
N36 C79 C49 116.7(7) . 2_666
C79 C80 N35 110.6(6) . .
C68 C69 C70 117.8(7) . .
C68 C69 C73 121.6(8) . .
C70 C69 C73 120.5(8) . .
O13 N37 O15 123.5(13) . .
O13 N37 O14 115.9(11) . .
O15 N37 O14 120.5(13) . .
N21 O11 Co4 84.2(7) . .
O12 N21 O10 116.1(15) . .
O12 N21 O11 121.6(12) . .
O10 N21 O11 122.2(12) . .
C78 N36 C79 103.7(6) . .
C78 N36 Co4 141.1(5) . 2_666
C79 N36 Co4 114.8(5) . 2_666
N28 C77 N27 114.7(7) . .
N28 C76 C75 113.6(7) . .
C77 N28 C76 101.0(7) . .
C77 N28 Co3 129.5(6) . 2_666
C76 N28 Co3 129.3(5) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C71 C70 1.352(11) .
C71 C72 1.397(11) .
Co6 N3 2.052(5) .
Co6 N20 2.059(5) .
Co6 N13 2.073(5) 2_675
Co6 O4 2.204(4) .
Co6 O6 2.257(5) .
Co6 N2 2.270(5) .
Co8 N15 1.884(5) .
Co8 N12 1.902(5) .
Co8 N10 1.911(5) .
Co8 N16 1.950(5) .
Co8 N14 1.955(5) .
Co8 N11 1.962(5) .
Co5 N6 2.059(6) 2_675
Co5 N19 2.044(5) .
Co5 N17 2.065(5) .
Co5 O2 2.137(5) .
Co5 N18 2.193(5) .
Co5 O3 2.263(6) .
Co7 N7 2.021(5) .
Co7 N4 2.073(5) .
Co7 N9 2.078(5) .
Co7 O7 2.182(4) .
Co7 N8 2.204(5) .
Co7 O8 2.215(5) .
Co2 N30 1.901(5) .
Co2 N33 1.893(5) .
Co2 N24 1.905(5) .
Co2 N25 1.954(5) .
Co2 N29 1.950(5) .
Co2 N32 1.980(5) .
Co3 N28 2.053(6) 2_666
Co3 N39 2.047(5) .
Co3 N31 2.068(6) .
Co3 O16 2.214(5) .
Co3 O17 2.208(6) .
Co3 N40 2.263(6) .
Co4 N36 2.021(7) 2_666
Co4 N23 2.062(5) .
Co4 N38 2.051(5) 2_666
Co4 O12 2.197(6) .
Co4 N22 2.203(5) .
Co4 O11 2.426(10) .
Co1 N34 2.044(5) .
Co1 N27 2.062(6) .
Co1 N35 2.065(6) .
Co1 N26 2.200(6) .
Co1 O14 2.184(7) .
Co1 O13 2.244(8) .
N3 C12 1.319(7) .
N3 C10 1.384(6) .
N17 C45 1.338(7) .
N17 C46 1.361(7) .
N9 C30 1.350(7) .
N9 C29 1.343(6) .
N10 C29 1.318(6) .
N10 C31 1.381(6) .
N12 C28 1.344(7) .
N12 C26 1.362(6) .
N15 C45 1.337(7) .
N15 C47 1.387(7) .
N4 C12 1.338(7) .
N4 C11 1.382(7) .
N11 C25 1.294(7) .
N11 C24 1.479(7) .
N19 C44 1.338(6) .
N19 C42 1.383(7) .
N2 C9 1.268(7) .
N2 C8 1.471(7) .
N7 C15 1.366(7) .
N7 C13 1.345(7) .
N14 C32 1.293(7) .
N14 C33 1.483(7) .
C26 C27 1.378(8) .
C26 C25 1.442(8) .
O6 N1 1.226(7) .
N16 C48 1.287(8) .
N16 C1 1.473(7) 2_675
N20 C44 1.358(7) .
N20 C43 1.354(7) .
C10 C11 1.364(8) .
C10 C9 1.452(8) .
C6 C5 1.366(8) .
C6 C7 1.374(8) .
C6 C8 1.496(8) .
O3 N42 1.205(9) .
N8 C16 1.269(7) .
N8 C17 1.467(8) .
C22 C23 1.363(9) .
C22 C21 1.409(9) .
C22 C24 1.521(9) .
C34 C35 1.383(9) .
C34 C39 1.398(8) .
C34 C33 1.515(9) .
O4 N1 1.262(7) .
N18 C41 1.275(7) .
N18 C40 1.450(7) .
C13 N6 1.347(7) .
C48 C47 1.453(9) .
C31 C30 1.359(8) .
C31 C32 1.416(8) .
C15 C14 1.373(8) .
C15 C16 1.438(9) .
C39 C38 1.380(9) .
C1 N16 1.473(7) 2_675
C1 C2 1.506(8) .
C42 C43 1.368(8) .
C42 C41 1.458(8) .
C2 C3 1.390(9) .
C2 C7 1.397(8) .
C27 N13 1.360(7) .
C36 C35 1.369(10) .
C36 C37 1.388(10) .
C18 C19 1.364(9) .
C18 C23 1.382(9) .
C18 C17 1.511(9) .
C47 C46 1.339(8) .
N1 O5 1.245(6) .
C14 N6 1.346(7) .
C38 C37 1.377(9) .
C38 C40 1.514(9) .
O2 N42 1.279(9) .
C4 C5 1.387(9) .
C4 C3 1.393(9) .
C21 C20 1.391(10) .
C19 C20 1.380(10) .
N42 O1 1.220(9) .
N33 C81 1.332(7) .
N33 C83 1.378(7) .
N39 C96 1.328(7) .
N39 C94 1.383(8) .
N13 C28 1.375(6) .
N13 Co6 2.074(5) 2_675
N23 C63 1.349(8) .
N23 C62 1.384(7) .
N24 C62 1.297(7) .
N24 C64 1.378(7) .
O7 N5 1.256(7) .
N34 C81 1.352(7) .
N34 C82 1.374(8) .
N35 C78 1.325(8) .
N35 C80 1.379(8) .
N25 C65 1.281(8) .
N25 C66 1.461(8) .
N29 C58 1.301(8) .
N29 C57 1.506(8) .
N40 C93 1.267(7) .
N40 C92 1.479(8) .
N30 C61 1.329(7) .
N30 C59 1.372(7) .
N6 Co5 2.059(6) 2_675
O8 N5 1.256(7) .
O16 N41 1.242(8) .
N32 C84 1.287(7) .
N32 C85 1.474(8) .
C61 N31 1.335(7) .
N27 C75 1.358(8) .
N27 C77 1.333(8) .
C63 C64 1.381(8) .
C60 N31 1.348(7) .
C60 C59 1.358(9) .
O14 N37 1.259(11) .
O17 N41 1.294(8) .
N26 C74 1.307(8) .
N26 C73 1.484(9) .
O9 N5 1.201(7) .
O13 N37 1.233(11) .
C96 N38 1.348(7) .
C56 C51 1.372(9) .
C56 C55 1.386(9) .
C84 C83 1.388(8) .
C52 C53 1.353(10) .
C52 C51 1.375(10) .
C57 C55 1.531(9) .
C58 C59 1.396(9) .
C50 N22 1.448(8) .
C50 C51 1.492(9) .
C83 C82 1.346(8) .
C90 C91 1.382(9) .
C90 C89 1.421(10) .
C90 C92 1.512(10) .
C54 C55 1.394(9) .
C54 C53 1.422(10) .
C91 C86 1.390(9) .
C94 C95 1.365(9) .
C94 C93 1.410(9) .
C89 C88 1.408(11) .
C85 C86 1.532(10) .
C88 C87 1.315(11) .
C86 C87 1.392(9) .
C95 N38 1.368(8) .
N38 Co4 2.051(5) 2_666
O12 N21 1.241(10) .
N22 C49 1.324(8) .
C65 C64 1.426(9) .
O18 N41 1.235(8) .
C78 N36 1.356(8) .
C74 C75 1.425(10) .
C66 C67 1.508(9) .
C67 C72 1.381(10) .
C67 C68 1.368(10) .
C49 C79 1.415(9) 2_666
C73 C69 1.461(10) .
C68 C69 1.359(9) .
C70 C69 1.401(10) .
C75 C76 1.380(9) .
C79 C80 1.300(9) .
C79 N36 1.410(8) .
C79 C49 1.415(9) 2_666
O15 N37 1.224(10) .
O11 N21 1.307(14) .
O10 N21 1.246(12) .
N36 Co4 2.021(7) 2_666
C77 N28 1.352(8) .
C76 N28 1.341(9) .
N28 Co3 2.053(6) 2_666
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 0.000 1.000 0.500 1798 311 ' '
2 0.500 1.000 1.000 83 9 ' '
3 0.500 0.500 0.500 85 9 ' '
