#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:13:43 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037403.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_7037403
loop_
_publ_author_name
'Liang, Yue'
'Yuan, Wei-Guan'
'Zhang, Shu-Fang'
'He, Zhan'
'Xue, Junru'
'Zhang, Xia'
'Jing, Lin-Hai'
'Qin, Da-Bin'
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of metal-organic
 frameworks based on new tetradentate ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1382
_journal_page_last               1390
_journal_paper_doi               10.1039/c5dt03658e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C61 H52 Co2 N8 O12'
_chemical_formula_weight         1206.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-22 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                114.309(4)
_cell_angle_beta                 100.856(3)
_cell_angle_gamma                97.740(2)
_cell_formula_units_Z            4
_cell_length_a                   14.4417(3)
_cell_length_b                   23.1157(8)
_cell_length_c                   25.9453(10)
_cell_measurement_reflns_used    31413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.51
_cell_volume                     7531.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63713
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1599
_refine_ls_number_reflns         26539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0147P)²+25.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                16664
_reflns_number_total             26539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03658e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037401--7037403.cif.
;
_cod_original_cell_volume        7531.1(4)
_cod_database_code               7037403
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0475(3) 1.2161(3) 0.8206(2) 0.0302(12) Uani 1 1 d . . .
C2 C 0.0020(4) 1.2697(3) 0.8526(3) 0.0338(13) Uani 1 1 d . . .
C3 C -0.0107(4) 1.2804(3) 0.9066(3) 0.0379(14) Uani 1 1 d . . .
H3 H 0.0099 1.2543 0.9236 0.045 Uiso 1 1 calc R . .
C4 C -0.0534(4) 1.3293(3) 0.9360(3) 0.0400(14) Uani 1 1 d . . .
H4 H -0.0620 1.3360 0.9725 0.048 Uiso 1 1 calc R . .
C5 C -0.0832(4) 1.3681(3) 0.9112(3) 0.0422(15) Uani 1 1 d . . .
C6 C -0.0700(5) 1.3587(3) 0.8571(3) 0.0524(17) Uani 1 1 d . . .
H6 H -0.0890 1.3857 0.8408 0.063 Uiso 1 1 calc R . .
C7 C -0.0284(4) 1.3088(3) 0.8273(3) 0.0452(16) Uani 1 1 d . . .
H7 H -0.0209 1.3015 0.7905 0.054 Uiso 1 1 calc R . .
C8 C -0.1645(4) 1.4520(3) 0.9173(3) 0.0417(15) Uani 1 1 d . . .
C9 C -0.2506(4) 1.4239(3) 0.8729(3) 0.0395(14) Uani 1 1 d . . .
H9 H -0.2824 1.3808 0.8605 0.047 Uiso 1 1 calc R . .
C10 C -0.2887(4) 1.4605(3) 0.8472(2) 0.0330(13) Uani 1 1 d . . .
H10 H -0.3460 1.4416 0.8170 0.040 Uiso 1 1 calc R . .
C11 C -0.2423(3) 1.5250(3) 0.8661(2) 0.0309(12) Uani 1 1 d . . .
C12 C -0.1584(4) 1.5523(3) 0.9122(3) 0.0449(15) Uani 1 1 d . . .
H12 H -0.1279 1.5960 0.9262 0.054 Uiso 1 1 calc R . .
C13 C -0.1192(4) 1.5161(3) 0.9378(3) 0.0494(16) Uani 1 1 d . . .
H13 H -0.0627 1.5351 0.9685 0.059 Uiso 1 1 calc R . .
C14 C -0.2808(4) 1.5641(3) 0.8363(3) 0.0341(13) Uani 1 1 d . . .
C15 C 0.4749(4) 0.3059(3) 0.6898(3) 0.0333(13) Uani 1 1 d . . .
C16 C 0.5405(3) 0.2772(3) 0.6538(2) 0.0311(12) Uani 1 1 d . . .
C17 C 0.6414(4) 0.3047(3) 0.6778(3) 0.0408(14) Uani 1 1 d . . .
H17 H 0.6653 0.3398 0.7150 0.049 Uiso 1 1 calc R . .
C18 C 0.7047(3) 0.2784(3) 0.6447(3) 0.0464(16) Uani 1 1 d . . .
H18 H 0.7711 0.2968 0.6598 0.056 Uiso 1 1 calc R . .
C19 C 0.6699(4) 0.2260(3) 0.5904(3) 0.0413(14) Uani 1 1 d . . .
C20 C 0.5698(3) 0.1988(3) 0.5665(3) 0.0391(14) Uani 1 1 d . . .
H20 H 0.5458 0.1634 0.5294 0.047 Uiso 1 1 calc R . .
C21 C 0.5079(3) 0.2253(3) 0.5986(2) 0.0343(13) Uani 1 1 d . . .
H21 H 0.4414 0.2075 0.5826 0.041 Uiso 1 1 calc R . .
C22 C 0.8276(4) 0.2202(3) 0.5774(3) 0.0423(15) Uani 1 1 d . . .
C23 C 0.8753(4) 0.2512(3) 0.5529(3) 0.0523(18) Uani 1 1 d . . .
H23 H 0.8418 0.2573 0.5219 0.063 Uiso 1 1 calc R . .
C24 C 0.9760(4) 0.2743(3) 0.5747(3) 0.0453(15) Uani 1 1 d . . .
H24 H 1.0101 0.2953 0.5577 0.054 Uiso 1 1 calc R . .
C25 C 1.0250(3) 0.2661(3) 0.6210(2) 0.0310(12) Uani 1 1 d . . .
C26 C 0.9750(3) 0.2340(3) 0.6459(2) 0.0343(13) Uani 1 1 d . . .
H26 H 1.0080 0.2285 0.6774 0.041 Uiso 1 1 calc R . .
C27 C 0.8740(4) 0.2097(3) 0.6232(3) 0.0395(14) Uani 1 1 d . . .
H27 H 0.8392 0.1871 0.6387 0.047 Uiso 1 1 calc R . .
C28 C 1.1339(4) 0.2923(3) 0.6455(2) 0.0313(12) Uani 1 1 d . . .
C29 C 0.2658(4) 1.0896(3) 0.8560(2) 0.0376(13) Uani 1 1 d . A .
C30 C 0.3054(4) 1.0427(3) 0.8750(3) 0.0454(15) Uani 1 1 d . . .
C31 C 0.392(3) 1.0554(9) 0.9135(15) 0.045(5) Uani 0.642(14) 1 d P A 1
H31 H 0.4323 1.0969 0.9294 0.055 Uiso 0.642(14) 1 calc PR A 1
C32 C 0.4228(13) 1.0111(9) 0.9303(7) 0.045(4) Uani 0.642(14) 1 d P A 1
H32 H 0.4834 1.0221 0.9564 0.055 Uiso 0.642(14) 1 calc PR A 1
C33 C 0.3639(13) 0.9505(7) 0.9083(6) 0.045(3) Uani 0.642(14) 1 d P A 1
C34 C 0.2709(11) 0.9303(6) 0.8681(5) 0.045(3) Uani 0.642(14) 1 d P A 1
H34 H 0.2327 0.8882 0.8531 0.055 Uiso 0.642(14) 1 calc PR A 1
C35 C 0.2397(15) 0.9761(19) 0.8525(15) 0.045(5) Uani 0.642(14) 1 d P A 1
H35 H 0.1779 0.9659 0.8279 0.054 Uiso 0.642(14) 1 calc PR A 1
C36 C 0.4242(10) 0.8524(6) 0.8884(5) 0.045(3) Uani 0.642(14) 1 d P A 1
C37 C 0.4283(10) 0.8414(6) 0.8324(5) 0.045(3) Uani 0.642(14) 1 d P A 1
H37 H 0.4108 0.8701 0.8177 0.055 Uiso 0.642(14) 1 calc PR A 1
C38 C 0.4580(12) 0.7888(13) 0.7994(11) 0.045(5) Uani 0.642(14) 1 d P A 1
H38 H 0.4528 0.7788 0.7602 0.054 Uiso 0.642(14) 1 calc PR A 1
C39 C 0.4955(4) 0.7495(3) 0.8209(3) 0.0454(15) Uani 1 1 d . . .
C40 C 0.494(5) 0.768(4) 0.879(4) 0.045(11) Uani 0.642(14) 1 d P A 1
H40 H 0.5265 0.7465 0.8974 0.054 Uiso 0.642(14) 1 calc PR A 1
C41 C 0.4540(14) 0.8131(10) 0.9130(10) 0.045(4) Uani 0.642(14) 1 d P A 1
H41 H 0.4468 0.8173 0.9491 0.054 Uiso 0.642(14) 1 calc PR A 1
C42 C 0.5238(4) 0.6892(3) 0.7829(3) 0.0453(15) Uani 1 1 d . A .
C43 C -0.0541(4) 1.0537(3) 0.6886(2) 0.0347(13) Uani 1 1 d . . .
H43 H -0.0694 1.0926 0.6918 0.042 Uiso 1 1 calc R . .
C44 C -0.0641(4) 0.9494(3) 0.6589(3) 0.0434(15) Uani 1 1 d . . .
H44 H -0.0851 0.9041 0.6385 0.052 Uiso 1 1 calc R . .
C45 C 0.0181(4) 0.9851(3) 0.7034(3) 0.0380(14) Uani 1 1 d . . .
H45 H 0.0631 0.9676 0.7194 0.046 Uiso 1 1 calc R . .
C46 C -0.2004(4) 0.9799(3) 0.6053(2) 0.0345(13) Uani 1 1 d . . .
H46A H -0.2351 1.0138 0.6200 0.041 Uiso 1 1 calc R . .
H46B H -0.2413 0.9387 0.5975 0.041 Uiso 1 1 calc R . .
C47 C -0.1812(3) 0.9756(3) 0.5492(2) 0.0316(12) Uani 1 1 d . . .
C48 C -0.1304(4) 1.0293(3) 0.5457(3) 0.0358(13) Uani 1 1 d . . .
H48 H -0.1071 1.0687 0.5798 0.043 Uiso 1 1 calc R . .
C49 C -0.1134(4) 1.0268(3) 0.4952(2) 0.0348(13) Uani 1 1 d . . .
C50 C -0.1514(4) 0.9680(3) 0.4438(3) 0.0452(15) Uani 1 1 d . . .
H50 H -0.1417 0.9652 0.4085 0.054 Uiso 1 1 calc R . .
C51 C -0.2038(4) 0.9135(3) 0.4451(3) 0.0440(15) Uani 1 1 d . . .
C52 C -0.2173(3) 0.9174(3) 0.4970(2) 0.0299(12) Uani 1 1 d . . .
C53 C -0.0563(4) 1.0856(3) 0.4931(3) 0.0505(17) Uani 1 1 d . . .
H53A H -0.0997 1.1029 0.4737 0.076 Uiso 1 1 calc R . .
H53B H -0.0089 1.0725 0.4720 0.076 Uiso 1 1 calc R . .
H53C H -0.0241 1.1185 0.5324 0.076 Uiso 1 1 calc R . .
C54 C -0.2121(4) 0.8195(3) 0.5058(3) 0.0378(14) Uani 1 1 d . . .
H54A H -0.1689 0.8409 0.5452 0.045 Uiso 1 1 calc R . .
H54B H -0.1729 0.8091 0.4782 0.045 Uiso 1 1 calc R . .
C55 C -0.2768(3) 0.7583(2) 0.4969(2) 0.0316(12) Uani 1 1 d . . .
H55A H -0.3162 0.7352 0.4565 0.038 Uiso 1 1 calc R . .
H55B H -0.3200 0.7691 0.5222 0.038 Uiso 1 1 calc R . .
C56 C -0.2180(3) 0.7154(2) 0.5108(2) 0.0315(12) Uani 1 1 d . . .
H56A H -0.1700 0.7082 0.4886 0.038 Uiso 1 1 calc R . .
H56B H -0.1842 0.7363 0.5523 0.038 Uiso 1 1 calc R . .
C57 C -0.2358(3) 0.6083(2) 0.5041(2) 0.0277(12) Uani 1 1 d . . .
C58 C -0.2149(4) 0.6083(3) 0.5580(2) 0.0355(13) Uani 1 1 d . . .
C59 C -0.1698(4) 0.5609(3) 0.5644(3) 0.0418(14) Uani 1 1 d . . .
H59 H -0.1537 0.5616 0.6012 0.050 Uiso 1 1 calc R . .
C60 C -0.1483(4) 0.5131(3) 0.5182(3) 0.0455(15) Uani 1 1 d . . .
C61 C -0.1730(4) 0.5124(3) 0.4634(3) 0.0415(15) Uani 1 1 d . . .
H61 H -0.1601 0.4800 0.4315 0.050 Uiso 1 1 calc R . .
C62 C -0.2168(4) 0.5593(3) 0.4554(2) 0.0348(13) Uani 1 1 d . . .
C63 C -0.1012(5) 0.4617(3) 0.5263(3) 0.066(2) Uani 1 1 d . . .
H63A H -0.0852 0.4713 0.5671 0.099 Uiso 1 1 calc R . .
H63B H -0.0431 0.4615 0.5134 0.099 Uiso 1 1 calc R . .
H63C H -0.1454 0.4195 0.5036 0.099 Uiso 1 1 calc R . .
C64 C -0.2375(4) 0.5585(3) 0.3962(2) 0.0389(14) Uani 1 1 d . . .
H64A H -0.2079 0.6012 0.4008 0.047 Uiso 1 1 calc R . .
H64B H -0.2073 0.5270 0.3714 0.047 Uiso 1 1 calc R . .
C65 C -0.2397(4) 0.6608(3) 0.6088(2) 0.0380(13) Uani 1 1 d . . .
H65A H -0.1922 0.7015 0.6228 0.046 Uiso 1 1 calc R . .
H65B H -0.3026 0.6671 0.5944 0.046 Uiso 1 1 calc R . .
C66 C -0.3227(4) 0.6221(3) 0.6692(2) 0.0355(13) Uani 1 1 d . . .
H66 H -0.3855 0.6144 0.6468 0.043 Uiso 1 1 calc R . .
C67 C -0.1655(4) 0.6502(3) 0.6996(2) 0.0405(14) Uani 1 1 d . . .
H67 H -0.1005 0.6652 0.7030 0.049 Uiso 1 1 calc R . .
C68 C -0.1998(4) 0.6285(3) 0.7350(3) 0.0419(15) Uani 1 1 d . . .
H68 H -0.1626 0.6256 0.7669 0.050 Uiso 1 1 calc R . .
C69 C -0.4015(4) 0.4821(3) 0.3345(2) 0.0327(12) Uani 1 1 d . . .
H69 H -0.3836 0.4437 0.3308 0.039 Uiso 1 1 calc R . .
C70 C -0.3953(4) 0.5851(3) 0.3615(2) 0.0375(13) Uani 1 1 d . . .
H70 H -0.3730 0.6303 0.3790 0.045 Uiso 1 1 calc R . .
C71 C -0.4847(4) 0.5506(3) 0.3268(3) 0.0425(15) Uani 1 1 d . . .
H71 H -0.5355 0.5679 0.3166 0.051 Uiso 1 1 calc R . .
C72 C -0.2408(6) 0.8477(3) 0.3902(3) 0.074(2) Uani 1 1 d . . .
H72A H -0.1942 0.8212 0.3906 0.089 Uiso 1 1 calc R . .
H72B H -0.3014 0.8251 0.3915 0.089 Uiso 1 1 calc R . .
C73 C -0.3307(5) 0.8684(5) 0.3101(4) 0.103(4) Uani 1 1 d . . .
H73 H -0.3866 0.8742 0.3225 0.123 Uiso 1 1 calc R . .
C74 C -0.1940(5) 0.8489(3) 0.3036(3) 0.0477(16) Uani 1 1 d . . .
H74 H -0.1350 0.8382 0.3120 0.057 Uiso 1 1 calc R . .
C75 C -0.3130(4) 0.8735(4) 0.2625(3) 0.076(3) Uani 1 1 d . . .
H75 H -0.3536 0.8839 0.2369 0.091 Uiso 1 1 calc R . .
C76 C 0.4111(4) 0.3043(3) 0.8228(2) 0.0377(14) Uani 1 1 d . . .
H76 H 0.4723 0.3084 0.8163 0.045 Uiso 1 1 calc R . .
C77 C 0.2616(4) 0.3031(3) 0.8174(3) 0.0442(16) Uani 1 1 d . . .
H77 H 0.1981 0.3059 0.8057 0.053 Uiso 1 1 calc R . .
C78 C 0.2950(4) 0.2912(3) 0.8621(3) 0.0463(16) Uani 1 1 d . . .
H78 H 0.2606 0.2843 0.8867 0.056 Uiso 1 1 calc R . .
C80 C 0.4609(4) 0.2841(3) 0.9096(3) 0.0407(14) Uani 1 1 d . . .
H80A H 0.5127 0.2677 0.8936 0.049 Uiso 1 1 calc R . .
H80B H 0.4285 0.2523 0.9198 0.049 Uiso 1 1 calc R . .
C81 C 0.5042(3) 0.3488(3) 0.9651(2) 0.0332(13) Uani 1 1 d . . .
C82 C 0.5583(4) 0.4021(3) 0.9616(2) 0.0342(13) Uani 1 1 d . . .
H82 H 0.5655 0.3977 0.9254 0.041 Uiso 1 1 calc R . .
C83 C 0.6009(4) 0.4610(3) 1.0115(3) 0.0358(13) Uani 1 1 d . . .
C84 C 0.5905(4) 0.4663(3) 1.0648(3) 0.0401(14) Uani 1 1 d . . .
H84 H 0.6188 0.5055 1.0984 0.048 Uiso 1 1 calc R . .
C85 C 0.5388(4) 0.4146(3) 1.0698(2) 0.0365(13) Uani 1 1 d . . .
C86 C 0.4947(3) 0.3557(3) 1.0188(2) 0.0293(12) Uani 1 1 d . . .
C87 C 0.6584(4) 0.5194(3) 1.0079(3) 0.0476(16) Uani 1 1 d . . .
H87A H 0.6863 0.5040 0.9754 0.071 Uiso 1 1 calc R . .
H87B H 0.7091 0.5448 1.0436 0.071 Uiso 1 1 calc R . .
H87C H 0.6157 0.5461 1.0025 0.071 Uiso 1 1 calc R . .
C88 C 0.5276(4) 0.4191(3) 1.1292(3) 0.0485(16) Uani 1 1 d . . .
H88A H 0.4631 0.4245 1.1322 0.058 Uiso 1 1 calc R . .
H88B H 0.5344 0.3787 1.1307 0.058 Uiso 1 1 calc R . .
C89 C 0.5878(4) 0.5329(3) 1.2043(2) 0.0369(13) Uani 1 1 d . . .
H89 H 0.5303 0.5451 1.1958 0.044 Uiso 1 1 calc R . .
C90 C 0.6914(5) 0.4746(3) 1.2028(3) 0.0562(18) Uani 1 1 d . . .
H90 H 0.7205 0.4394 1.1935 0.067 Uiso 1 1 calc R . .
C91 C 0.7332(4) 0.5363(3) 1.2428(3) 0.0482(16) Uani 1 1 d . . .
H91 H 0.7968 0.5514 1.2663 0.058 Uiso 1 1 calc R . .
C92 C 0.3415(3) 0.3040(3) 1.0184(3) 0.0352(13) Uani 1 1 d . . .
H92A H 0.3120 0.3034 0.9813 0.042 Uiso 1 1 calc R . .
H92B H 0.3357 0.3435 1.0499 0.042 Uiso 1 1 calc R . .
C93 C 0.2910(3) 0.2458(3) 1.0217(3) 0.0361(13) Uani 1 1 d . . .
H93A H 0.3143 0.2497 1.0609 0.043 Uiso 1 1 calc R . .
H93B H 0.3053 0.2068 0.9941 0.043 Uiso 1 1 calc R . .
C94 C 0.1824(3) 0.2394(3) 1.0076(2) 0.0325(13) Uani 1 1 d . . .
H94A H 0.1679 0.2802 1.0315 0.039 Uiso 1 1 calc R . .
H94B H 0.1568 0.2287 0.9666 0.039 Uiso 1 1 calc R . .
C95 C 0.0377(3) 0.1761(3) 1.0090(2) 0.0304(12) Uani 1 1 d . . .
C96 C -0.0193(3) 0.1272(3) 0.9554(2) 0.0343(13) Uani 1 1 d . . .
C97 C -0.1189(4) 0.1119(3) 0.9475(3) 0.0473(16) Uani 1 1 d . . .
H97 H -0.1581 0.0794 0.9116 0.057 Uiso 1 1 calc R . .
C98 C -0.1615(4) 0.1437(4) 0.9916(3) 0.0559(18) Uani 1 1 d . . .
C99 C -0.1020(4) 0.1933(3) 1.0448(3) 0.0497(16) Uani 1 1 d . . .
H99 H -0.1300 0.2163 1.0741 0.060 Uiso 1 1 calc R . .
C100 C -0.0023(4) 0.2091(3) 1.0548(2) 0.0373(13) Uani 1 1 d . . .
C101 C -0.2724(4) 0.1253(4) 0.9814(4) 0.089(3) Uani 1 1 d . . .
H10A H -0.2877 0.1425 1.0185 0.133 Uiso 1 1 calc R . .
H10B H -0.2951 0.0786 0.9620 0.133 Uiso 1 1 calc R . .
H10C H -0.3034 0.1433 0.9573 0.133 Uiso 1 1 calc R . .
C102 C 0.0302(4) 0.0934(3) 0.9093(2) 0.0397(14) Uani 1 1 d . . .
H10D H 0.0669 0.1258 0.9014 0.048 Uiso 1 1 calc R . .
H10E H 0.0758 0.0732 0.9244 0.048 Uiso 1 1 calc R . .
C103 C 0.0600(4) 0.2605(3) 1.1136(2) 0.0386(14) Uani 1 1 d . . .
H10F H 0.1050 0.2909 1.1078 0.046 Uiso 1 1 calc R . .
H10G H 0.0191 0.2846 1.1356 0.046 Uiso 1 1 calc R . .
C104 C 0.2149(4) 0.2408(3) 1.1624(2) 0.0372(13) Uani 1 1 d . . .
H104 H 0.2593 0.2608 1.1495 0.045 Uiso 1 1 calc R . .
C105 C 0.0804(3) 0.2028(3) 1.1766(2) 0.0345(13) Uani 1 1 d . . .
H105 H 0.0149 0.1917 1.1744 0.041 Uiso 1 1 calc R . .
C106 C 0.2342(4) 0.2136(3) 1.1979(2) 0.0373(14) Uani 1 1 d . . .
H106 H 0.2960 0.2109 1.2135 0.045 Uiso 1 1 calc R . .
C107 C -0.1068(4) 0.0524(3) 0.8161(2) 0.0400(14) Uani 1 1 d . . .
H107 H -0.1188 0.0922 0.8196 0.048 Uiso 1 1 calc R . .
C108 C -0.0441(4) -0.0213(3) 0.8318(2) 0.0363(13) Uani 1 1 d . . .
H108 H -0.0041 -0.0407 0.8488 0.044 Uiso 1 1 calc R . .
C109 C -0.1540(4) -0.0072(3) 0.7731(2) 0.0387(14) Uani 1 1 d . . .
H109 H -0.2056 -0.0156 0.7416 0.046 Uiso 1 1 calc R . .
C110 C -0.0099(3) 0.1788(3) 1.2976(3) 0.0345(13) Uani 1 1 d . . .
C111 C -0.0769(4) 0.2069(3) 1.3330(3) 0.0367(13) Uani 1 1 d . . .
C112 C -0.1772(4) 0.1836(3) 1.3076(3) 0.0555(18) Uani 1 1 d . . .
H112 H -0.2011 0.1516 1.2688 0.067 Uiso 1 1 calc R . .
C113 C -0.2404(4) 0.2084(4) 1.3401(3) 0.076(3) Uani 1 1 d . . .
H113 H -0.3069 0.1925 1.3230 0.092 Uiso 1 1 calc R . .
C114 C -0.2076(4) 0.2552(3) 1.3961(3) 0.0480(16) Uani 1 1 d . . .
C115 C -0.1080(4) 0.2807(3) 1.4225(3) 0.0434(15) Uani 1 1 d . . .
H115 H -0.0849 0.3141 1.4606 0.052 Uiso 1 1 calc R . .
C116 C -0.0446(4) 0.2548(3) 1.3902(3) 0.0401(14) Uani 1 1 d . . .
H116 H 0.0218 0.2703 1.4077 0.048 Uiso 1 1 calc R . .
C117 C -0.3661(4) 0.2550(3) 1.4097(3) 0.0510(17) Uani 1 1 d . . .
C118 C -0.4208(4) 0.2757(3) 1.3743(3) 0.0465(16) Uani 1 1 d . . .
H118 H -0.3924 0.3068 1.3643 0.056 Uiso 1 1 calc R . .
C119 C -0.5205(4) 0.2482(3) 1.3537(2) 0.0397(14) Uani 1 1 d . . .
H119 H -0.5592 0.2615 1.3297 0.048 Uiso 1 1 calc R . .
C120 C -0.5628(4) 0.2020(3) 1.3680(2) 0.0362(13) Uani 1 1 d . . .
C121 C -0.5051(4) 0.1833(4) 1.4042(3) 0.061(2) Uani 1 1 d . . .
H121 H -0.5333 0.1524 1.4145 0.073 Uiso 1 1 calc R . .
C122 C -0.4052(4) 0.2098(4) 1.4257(3) 0.064(2) Uani 1 1 d . . .
H122 H -0.3663 0.1971 1.4501 0.077 Uiso 1 1 calc R . .
C123 C -0.6710(3) 0.1705(3) 1.3428(2) 0.0340(13) Uani 1 1 d . . .
N1 N 0.0245(3) 1.0503(2) 0.72122(19) 0.0340(11) Uani 1 1 d . . .
N2 N -0.1092(3) 0.9947(2) 0.65058(19) 0.0327(10) Uani 1 1 d . . .
N3 N -0.2421(3) 0.6461(2) 0.6584(2) 0.0351(11) Uani 1 1 d . . .
N4 N -0.3434(3) 0.5418(2) 0.3660(2) 0.0345(11) Uani 1 1 d . . .
N5 N -0.3016(3) 0.6111(2) 0.7152(2) 0.0344(11) Uani 1 1 d . . .
N6 N -0.4884(3) 0.4852(2) 0.30910(19) 0.0341(11) Uani 1 1 d . . .
N7 N -0.2563(4) 0.8539(3) 0.3361(2) 0.0589(16) Uani 1 1 d . . .
N8 N -0.2234(3) 0.8602(2) 0.2592(2) 0.0402(12) Uani 1 1 d . . .
N9 N 0.3321(3) 0.3108(2) 0.7901(2) 0.0366(11) Uani 1 1 d . . .
N10 N 0.3914(3) 0.2913(2) 0.86499(19) 0.0361(11) Uani 1 1 d . . .
N11 N 0.5983(3) 0.4727(2) 1.1782(2) 0.0406(12) Uani 1 1 d . . .
N12 N 0.6671(3) 0.5736(2) 1.2435(2) 0.0371(11) Uani 1 1 d . . .
N13 N 0.1151(3) 0.2336(2) 1.14818(19) 0.0335(11) Uani 1 1 d . . .
N14 N -0.0375(3) 0.0431(2) 0.85382(19) 0.0345(11) Uani 1 1 d . . .
N15 N 0.1516(3) 0.1898(2) 1.20882(19) 0.0336(11) Uani 1 1 d . . .
N16 N -0.1148(3) -0.0535(2) 0.7828(2) 0.0334(11) Uani 1 1 d . . .
O1 O 0.0894(2) 1.18846(18) 0.84870(17) 0.0354(9) Uani 1 1 d . . .
O2 O 0.0435(2) 1.19817(18) 0.76752(17) 0.0367(9) Uani 1 1 d . . .
O3 O -0.1250(3) 1.4167(2) 0.94410(19) 0.0550(12) Uani 1 1 d . . .
O4 O -0.3546(2) 1.53385(18) 0.79221(16) 0.0370(9) Uani 1 1 d . . .
O5 O -0.2396(3) 1.62134(19) 0.85476(18) 0.0469(10) Uani 1 1 d . . .
O6 O 0.5055(2) 0.34746(18) 0.74218(17) 0.0372(9) Uani 1 1 d . . .
O7 O 0.3830(2) 0.28424(17) 0.66324(16) 0.0335(9) Uani 1 1 d . . .
O8 O 0.7269(2) 0.1973(2) 0.55457(18) 0.0554(12) Uani 1 1 d . . .
O9 O 1.1804(2) 0.3160(2) 0.62084(18) 0.0477(11) Uani 1 1 d . . .
O10 O 1.1721(2) 0.28895(19) 0.69229(17) 0.0387(9) Uani 1 1 d . . .
O11 O 0.1830(2) 1.06555(18) 0.81863(17) 0.0375(9) Uani 1 1 d . . .
O12 O 0.3124(4) 1.1460(2) 0.8746(2) 0.0815(17) Uani 1 1 d . . .
O13 O 0.3980(6) 0.9068(4) 0.9274(3) 0.045(3) Uani 0.642(14) 1 d P A 1
O13' O 0.4720(11) 0.9387(7) 0.9317(5) 0.045(5) Uani 0.358(14) 1 d P A 2
O14 O 0.5110(3) 0.67100(19) 0.73015(19) 0.0444(10) Uani 1 1 d . . .
O15 O 0.5623(3) 0.65997(19) 0.81110(18) 0.0422(10) Uani 1 1 d . . .
O16 O -0.2704(2) 0.86277(17) 0.49706(16) 0.0331(9) Uani 1 1 d . . .
O17 O -0.2813(2) 0.65386(17) 0.49577(16) 0.0335(9) Uani 1 1 d . . .
O18 O 0.4428(2) 0.30358(17) 1.02343(16) 0.0335(9) Uani 1 1 d . . .
O19 O 0.1392(2) 0.18794(17) 1.01972(16) 0.0330(9) Uani 1 1 d . . .
O20 O 0.0809(2) 0.19480(18) 1.32679(17) 0.0388(9) Uani 1 1 d . . .
O21 O -0.0367(3) 0.14344(19) 1.24426(18) 0.0429(10) Uani 1 1 d . . .
O22 O -0.2649(3) 0.2834(2) 1.43279(19) 0.0681(15) Uani 1 1 d . . .
O23 O -0.7077(3) 0.1293(2) 1.3562(2) 0.0625(14) Uani 1 1 d . . .
O24 O -0.7139(2) 0.18853(18) 1.30718(17) 0.0369(9) Uani 1 1 d . . .
Co1 Co 0.13433(5) 1.12276(4) 0.78687(3) 0.03091(18) Uani 1 1 d . . .
Co2 Co 0.31323(5) 0.32908(4) 0.72049(3) 0.03176(18) Uani 1 1 d . . .
Co3 Co -0.39854(5) 1.58710(4) 0.75347(3) 0.03273(19) Uani 1 1 d . . .
Co4 Co 0.14728(5) 0.15172(4) 1.26586(3) 0.03166(18) Uani 1 1 d . . .
C31' C 0.406(5) 1.0810(18) 0.920(3) 0.045(9) Uani 0.358(14) 1 d P A 2
H31' H 0.4276 1.1261 0.9363 0.054 Uiso 0.358(14) 1 calc PR A 2
C32' C 0.461(2) 1.0414(14) 0.9344(11) 0.045(6) Uani 0.358(14) 1 d P A 2
H32' H 0.5228 1.0594 0.9598 0.054 Uiso 0.358(14) 1 calc PR A 2
C33' C 0.420(2) 0.9737(16) 0.9094(11) 0.045(6) Uani 0.358(14) 1 d P A 2
C34' C 0.328(2) 0.9435(11) 0.8700(11) 0.045(6) Uani 0.358(14) 1 d P A 2
H34' H 0.3022 0.8991 0.8561 0.055 Uiso 0.358(14) 1 calc PR A 2
C35' C 0.275(3) 0.983(3) 0.852(3) 0.045(10) Uani 0.358(14) 1 d P A 2
H35' H 0.2178 0.9628 0.8220 0.054 Uiso 0.358(14) 1 calc PR A 2
C36' C 0.4768(19) 0.8759(12) 0.8905(9) 0.045(6) Uani 0.358(14) 1 d P A 2
C37' C 0.4827(17) 0.8634(11) 0.8351(9) 0.045(5) Uani 0.358(14) 1 d P A 2
H37' H 0.4780 0.8944 0.8212 0.054 Uiso 0.358(14) 1 calc PR A 2
C38' C 0.497(2) 0.800(2) 0.799(2) 0.045(8) Uani 0.358(14) 1 d P A 2
H38' H 0.5062 0.7910 0.7624 0.054 Uiso 0.358(14) 1 calc PR A 2
C40' C 0.486(9) 0.754(7) 0.874(7) 0.045(15) Uani 0.358(14) 1 d P A 2
H40' H 0.4798 0.7207 0.8847 0.055 Uiso 0.358(14) 1 calc PR A 2
C41' C 0.489(2) 0.8335(18) 0.9147(18) 0.045(8) Uani 0.358(14) 1 d P A 2
H41' H 0.4990 0.8491 0.9550 0.054 Uiso 0.358(14) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 120.8(5) . .
O2 C1 C2 121.0(5) . .
O1 C1 C2 118.2(5) . .
C3 C2 C7 119.5(5) . .
C3 C2 C1 120.7(5) . .
C7 C2 C1 119.8(5) . .
C2 C3 C4 121.0(5) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.6(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.4(5) . .
C4 C5 O3 115.9(5) . .
C6 C5 O3 123.7(5) . .
C5 C6 C7 119.7(5) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 119.8(6) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
C13 C8 C9 121.0(5) . .
C13 C8 O3 118.2(6) . .
C9 C8 O3 120.7(6) . .
C10 C9 C8 119.5(6) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.5(5) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 118.4(5) . .
C10 C11 C14 120.7(5) . .
C12 C11 C14 120.8(5) . .
C13 C12 C11 121.6(6) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C8 C13 C12 119.0(6) . .
C8 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
O5 C14 O4 124.3(5) . .
O5 C14 C11 119.3(5) . .
O4 C14 C11 116.4(5) . .
O6 C15 O7 121.9(5) . .
O6 C15 C16 122.6(5) . .
O7 C15 C16 115.5(5) . .
C21 C16 C17 118.8(5) . .
C21 C16 C15 123.2(4) . .
C17 C16 C15 118.0(5) . .
C18 C17 C16 119.0(5) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 120.7(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 O8 124.6(5) . .
C18 C19 C20 120.2(5) . .
O8 C19 C20 115.1(5) . .
C21 C20 C19 118.9(5) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C16 122.3(5) . .
C20 C21 H21 118.9 . .
C16 C21 H21 118.9 . .
C23 C22 C27 122.6(5) . .
C23 C22 O8 117.9(5) . .
C27 C22 O8 119.5(5) . .
C22 C23 C24 119.0(6) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C25 C24 C23 120.3(5) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 120.2(5) . .
C24 C25 C28 120.3(5) . .
C26 C25 C28 119.5(5) . .
C25 C26 C27 119.5(5) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C22 C27 C26 118.4(5) . .
C22 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
O9 C28 O10 123.4(5) . .
O9 C28 C25 120.2(5) . .
O10 C28 C25 116.3(4) . .
O12 C29 O11 124.0(5) . .
O12 C29 C30 121.3(5) . .
O11 C29 C30 114.6(5) . .
C35' C30 C31 105(2) . .
C35' C30 C29 127(3) . .
C31 C30 C29 126.6(10) . .
C35' C30 C35 19(2) . .
C31 C30 C35 116.4(15) . .
C29 C30 C35 116.9(13) . .
C35' C30 C31' 124(3) . .
C31 C30 C31' 20(2) . .
C29 C30 C31' 107(2) . .
C35 C30 C31' 136(2) . .
C30 C31 C32 124.0(16) . .
C30 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C33 C32 C31 119.0(18) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C32 C33 O13 117.2(14) . .
C32 C33 C34 123.4(12) . .
O13 C33 C34 119.4(12) . .
C35 C34 C33 116.8(16) . .
C35 C34 H34 121.6 . .
C33 C34 H34 121.6 . .
C34 C35 C30 120.3(19) . .
C34 C35 H35 119.8 . .
C30 C35 H35 119.8 . .
C41 C36 C37 122.2(14) . .
C41 C36 O13 113.4(13) . .
C37 C36 O13 124.1(10) . .
C38 C37 C36 119.2(15) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C37 C38 C39 123(2) . .
C37 C38 H38 118.5 . .
C39 C38 H38 118.5 . .
C40' C39 C38 120(7) . .
C40' C39 C40 12(9) . .
C38 C39 C40 112(4) . .
C40' C39 C38' 129(7) . .
C38 C39 C38' 23.0(13) . .
C40 C39 C38' 118(4) . .
C40' C39 C42 116(7) . .
C38 C39 C42 122.3(12) . .
C40 C39 C42 125(3) . .
C38' C39 C42 114.5(18) . .
C41 C40 C39 129(7) . .
C41 C40 H40 115.3 . .
C39 C40 H40 115.3 . .
C40 C41 C36 113(4) . .
C40 C41 H41 123.6 . .
C36 C41 H41 123.6 . .
O14 C42 O15 124.6(6) . .
O14 C42 C39 121.6(5) . .
O15 C42 C39 113.8(5) . .
N1 C43 N2 111.9(5) . .
N1 C43 H43 124.1 . .
N2 C43 H43 124.1 . .
C45 C44 N2 105.1(5) . .
C45 C44 H44 127.5 . .
N2 C44 H44 127.5 . .
C44 C45 N1 110.1(5) . .
C44 C45 H45 125.0 . .
N1 C45 H45 125.0 . .
N2 C46 C47 111.7(4) . .
N2 C46 H46A 109.3 . .
C47 C46 H46A 109.3 . .
N2 C46 H46B 109.3 . .
C47 C46 H46B 109.3 . .
H46A C46 H46B 107.9 . .
C48 C47 C52 117.1(5) . .
C48 C47 C46 122.3(5) . .
C52 C47 C46 120.5(5) . .
C49 C48 C47 123.3(5) . .
C49 C48 H48 118.3 . .
C47 C48 H48 118.3 . .
C48 C49 C50 118.0(5) . .
C48 C49 C53 122.1(5) . .
C50 C49 C53 119.9(5) . .
C51 C50 C49 120.5(5) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C52 C51 C50 119.8(5) . .
C52 C51 C72 118.7(5) . .
C50 C51 C72 121.3(5) . .
C51 C52 O16 118.7(5) . .
C51 C52 C47 121.2(5) . .
O16 C52 C47 120.1(4) . .
C49 C53 H53A 109.5 . .
C49 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C49 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O16 C54 C55 109.6(4) . .
O16 C54 H54A 109.8 . .
C55 C54 H54A 109.8 . .
O16 C54 H54B 109.8 . .
C55 C54 H54B 109.8 . .
H54A C54 H54B 108.2 . .
C54 C55 C56 110.4(4) . .
C54 C55 H55A 109.6 . .
C56 C55 H55A 109.6 . .
C54 C55 H55B 109.6 . .
C56 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
O17 C56 C55 109.2(4) . .
O17 C56 H56A 109.8 . .
C55 C56 H56A 109.8 . .
O17 C56 H56B 109.8 . .
C55 C56 H56B 109.8 . .
H56A C56 H56B 108.3 . .
C58 C57 O17 120.6(5) . .
C58 C57 C62 120.6(5) . .
O17 C57 C62 118.7(5) . .
C57 C58 C59 118.8(5) . .
C57 C58 C65 118.8(5) . .
C59 C58 C65 122.4(5) . .
C60 C59 C58 122.2(6) . .
C60 C59 H59 118.9 . .
C58 C59 H59 118.9 . .
C59 C60 C61 118.3(6) . .
C59 C60 C63 120.9(6) . .
C61 C60 C63 120.8(6) . .
C62 C61 C60 121.3(5) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C61 C62 C57 118.8(5) . .
C61 C62 C64 119.3(5) . .
C57 C62 C64 121.8(5) . .
C60 C63 H63A 109.5 . .
C60 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C60 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N4 C64 C62 114.0(4) . .
N4 C64 H64A 108.8 . .
C62 C64 H64A 108.8 . .
N4 C64 H64B 108.8 . .
C62 C64 H64B 108.8 . .
H64A C64 H64B 107.6 . .
N3 C65 C58 114.5(5) . .
N3 C65 H65A 108.6 . .
C58 C65 H65A 108.6 . .
N3 C65 H65B 108.6 . .
C58 C65 H65B 108.6 . .
H65A C65 H65B 107.6 . .
N5 C66 N3 111.6(5) . .
N5 C66 H66 124.2 . .
N3 C66 H66 124.2 . .
N3 C67 C68 108.0(5) . .
N3 C67 H67 126.0 . .
C68 C67 H67 126.0 . .
C67 C68 N5 107.8(5) . .
C67 C68 H68 126.1 . .
N5 C68 H68 126.1 . .
N6 C69 N4 110.5(5) . .
N6 C69 H69 124.8 . .
N4 C69 H69 124.8 . .
C71 C70 N4 107.3(5) . .
C71 C70 H70 126.3 . .
N4 C70 H70 126.3 . .
C70 C71 N6 108.6(5) . .
C70 C71 H71 125.7 . .
N6 C71 H71 125.7 . .
N7 C72 C51 113.1(6) . .
N7 C72 H72A 109.0 . .
C51 C72 H72A 109.0 . .
N7 C72 H72B 109.0 . .
C51 C72 H72B 109.0 . .
H72A C72 H72B 107.8 . .
N7 C73 C75 109.2(6) . .
N7 C73 H73 125.4 . .
C75 C73 H73 125.4 . .
N8 C74 N7 113.5(6) . .
N8 C74 H74 123.3 . .
N7 C74 H74 123.3 . .
C73 C75 N8 106.9(7) . .
C73 C75 H75 126.6 . .
N8 C75 H75 126.6 . .
N10 C76 N9 112.2(5) . .
N10 C76 H76 123.9 . .
N9 C76 H76 123.9 . .
C78 C77 N9 111.8(5) . .
C78 C77 H77 124.1 . .
N9 C77 H77 124.1 . .
C77 C78 N10 106.2(5) . .
C77 C78 H78 126.9 . .
N10 C78 H78 126.9 . .
N10 C80 C81 111.9(5) . .
N10 C80 H80A 109.2 . .
C81 C80 H80A 109.2 . .
N10 C80 H80B 109.2 . .
C81 C80 H80B 109.2 . .
H80A C80 H80B 107.9 . .
C86 C81 C82 119.0(5) . .
C86 C81 C80 121.3(5) . .
C82 C81 C80 119.6(5) . .
C83 C82 C81 121.0(5) . .
C83 C82 H82 119.5 . .
C81 C82 H82 119.5 . .
C84 C83 C82 118.6(5) . .
C84 C83 C87 120.1(5) . .
C82 C83 C87 121.3(5) . .
C83 C84 C85 121.8(5) . .
C83 C84 H84 119.1 . .
C85 C84 H84 119.1 . .
C84 C85 C86 118.8(5) . .
C84 C85 C88 122.7(5) . .
C86 C85 C88 118.6(5) . .
C81 C86 O18 120.1(5) . .
C81 C86 C85 120.7(5) . .
O18 C86 C85 119.2(5) . .
C83 C87 H87A 109.5 . .
C83 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C83 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N11 C88 C85 112.2(5) . .
N11 C88 H88A 109.2 . .
C85 C88 H88A 109.2 . .
N11 C88 H88B 109.2 . .
C85 C88 H88B 109.2 . .
H88A C88 H88B 107.9 . .
N12 C89 N11 112.8(5) . .
N12 C89 H89 123.6 . .
N11 C89 H89 123.6 . .
C91 C90 N11 107.4(6) . .
C91 C90 H90 126.3 . .
N11 C90 H90 126.3 . .
C90 C91 N12 108.9(6) . .
C90 C91 H91 125.5 . .
N12 C91 H91 125.5 . .
O18 C92 C93 109.3(4) . .
O18 C92 H92A 109.8 . .
C93 C92 H92A 109.8 . .
O18 C92 H92B 109.8 . .
C93 C92 H92B 109.8 . .
H92A C92 H92B 108.3 . .
C92 C93 C94 110.6(4) . .
C92 C93 H93A 109.5 . .
C94 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
C94 C93 H93B 109.5 . .
H93A C93 H93B 108.1 . .
O19 C94 C93 107.7(4) . .
O19 C94 H94A 110.2 . .
C93 C94 H94A 110.2 . .
O19 C94 H94B 110.2 . .
C93 C94 H94B 110.2 . .
H94A C94 H94B 108.5 . .
C96 C95 C100 121.8(5) . .
C96 C95 O19 118.7(5) . .
C100 C95 O19 119.1(5) . .
C95 C96 C97 118.0(5) . .
C95 C96 C102 118.1(4) . .
C97 C96 C102 123.8(5) . .
C98 C97 C96 122.0(6) . .
C98 C97 H97 119.0 . .
C96 C97 H97 119.0 . .
C97 C98 C99 118.4(5) . .
C97 C98 C101 120.6(6) . .
C99 C98 C101 120.9(6) . .
C100 C99 C98 121.3(6) . .
C100 C99 H99 119.3 . .
C98 C99 H99 119.3 . .
C99 C100 C95 118.3(5) . .
C99 C100 C103 120.0(5) . .
C95 C100 C103 121.7(5) . .
C98 C101 H10A 109.5 . .
C98 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C98 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N14 C102 C96 113.4(4) . .
N14 C102 H10D 108.9 . .
C96 C102 H10D 108.9 . .
N14 C102 H10E 108.9 . .
C96 C102 H10E 108.9 . .
H10D C102 H10E 107.7 . .
N13 C103 C100 113.2(5) . .
N13 C103 H10F 108.9 . .
C100 C103 H10F 108.9 . .
N13 C103 H10G 108.9 . .
C100 C103 H10G 108.9 . .
H10F C103 H10G 107.8 . .
C106 C104 N13 106.2(5) . .
C106 C104 H104 126.9 . .
N13 C104 H104 126.9 . .
N13 C105 N15 111.7(4) . .
N13 C105 H105 124.2 . .
N15 C105 H105 124.2 . .
C104 C106 N15 111.6(5) . .
C104 C106 H106 124.2 . .
N15 C106 H106 124.2 . .
C109 C107 N14 106.5(5) . .
C109 C107 H107 126.7 . .
N14 C107 H107 126.7 . .
N16 C108 N14 110.9(5) . .
N16 C108 H108 124.5 . .
N14 C108 H108 124.5 . .
C107 C109 N16 109.7(5) . .
C107 C109 H109 125.2 . .
N16 C109 H109 125.2 . .
O21 C110 O20 121.3(5) . .
O21 C110 C111 123.4(5) . .
O20 C110 C111 115.3(5) . .
C116 C111 C112 118.1(5) . .
C116 C111 C110 122.8(5) . .
C112 C111 C110 119.0(5) . .
C113 C112 C111 119.8(6) . .
C113 C112 H112 120.1 . .
C111 C112 H112 120.1 . .
C114 C113 C112 121.3(6) . .
C114 C113 H113 119.4 . .
C112 C113 H113 119.4 . .
C113 C114 O22 125.9(5) . .
C113 C114 C115 120.4(5) . .
O22 C114 C115 113.6(5) . .
C116 C115 C114 118.2(6) . .
C116 C115 H115 120.9 . .
C114 C115 H115 120.9 . .
C111 C116 C115 122.1(5) . .
C111 C116 H116 119.0 . .
C115 C116 H116 119.0 . .
C122 C117 C118 123.0(5) . .
C122 C117 O22 118.0(6) . .
C118 C117 O22 118.9(6) . .
C117 C118 C119 117.5(6) . .
C117 C118 H118 121.2 . .
C119 C118 H118 121.2 . .
C120 C119 C118 121.5(6) . .
C120 C119 H119 119.3 . .
C118 C119 H119 119.3 . .
C119 C120 C121 118.9(5) . .
C119 C120 C123 120.5(5) . .
C121 C120 C123 120.6(5) . .
C120 C121 C122 121.2(6) . .
C120 C121 H121 119.4 . .
C122 C121 H121 119.4 . .
C117 C122 C121 117.9(6) . .
C117 C122 H122 121.1 . .
C121 C122 H122 121.1 . .
O23 C123 O24 126.2(5) . .
O23 C123 C120 119.6(5) . .
O24 C123 C120 114.2(5) . .
C43 N1 C45 105.3(5) . .
C43 N1 Co1 130.2(4) . .
C45 N1 Co1 124.5(4) . .
C43 N2 C44 107.6(5) . .
C43 N2 C46 126.7(5) . .
C44 N2 C46 125.6(5) . .
C66 N3 C67 107.1(5) . .
C66 N3 C65 125.6(5) . .
C67 N3 C65 127.2(5) . .
C69 N4 C70 107.6(5) . .
C69 N4 C64 126.7(5) . .
C70 N4 C64 125.4(5) . .
C66 N5 C68 105.5(4) . .
C66 N5 Co3 125.0(4) . 1_545
C68 N5 Co3 128.9(4) . 1_545
C69 N6 C71 106.0(4) . .
C69 N6 Co3 130.2(4) . 2_476
C71 N6 Co3 123.2(3) . 2_476
C73 N7 C74 105.6(6) . .
C73 N7 C72 128.4(7) . .
C74 N7 C72 125.9(7) . .
C74 N8 C75 104.8(5) . .
C74 N8 Co1 122.8(4) . 2_576
C75 N8 Co1 130.4(5) . 2_576
C76 N9 C77 102.7(5) . .
C76 N9 Co2 131.9(4) . .
C77 N9 Co2 125.3(4) . .
C76 N10 C78 107.0(5) . .
C76 N10 C80 126.2(5) . .
C78 N10 C80 126.5(5) . .
C89 N11 C90 106.0(5) . .
C89 N11 C88 125.3(5) . .
C90 N11 C88 128.4(6) . .
C89 N12 C91 105.0(5) . .
C89 N12 Co2 123.6(4) . 2_667
C91 N12 Co2 130.0(4) . 2_667
C105 N13 C104 106.7(4) . .
C105 N13 C103 126.5(4) . .
C104 N13 C103 126.5(5) . .
C108 N14 C107 107.1(5) . .
C108 N14 C102 125.6(5) . .
C107 N14 C102 127.2(5) . .
C105 N15 C106 103.8(5) . .
C105 N15 Co4 130.6(4) . .
C106 N15 Co4 125.5(3) . .
C108 N16 C109 105.8(5) . .
C108 N16 Co4 123.8(4) . 2_557
C109 N16 Co4 130.4(4) . 2_557
C1 O1 Co1 101.4(3) . .
C8 O3 C5 116.7(5) . .
C14 O4 Co3 114.3(3) . .
C15 O7 Co2 107.1(3) . .
C19 O8 C22 117.5(4) . .
C28 O10 Co2 111.2(3) . 1_655
C29 O11 Co1 115.8(4) . .
C33 O13 C36 120.0(8) . .
C33' O13' C36' 116.8(16) . .
C42 O15 Co3 106.1(4) . 1_645
C52 O16 C54 113.8(4) . .
C57 O17 C56 115.3(4) . .
C86 O18 C92 112.9(4) . .
C95 O19 C94 114.7(4) . .
C110 O20 Co4 104.0(3) . .
C114 O22 C117 115.5(5) . .
C123 O24 Co4 121.8(3) . 1_455
O11 Co1 O1 107.22(15) . .
O11 Co1 N8 108.21(18) . 2_576
O1 Co1 N8 127.28(18) . 2_576
O11 Co1 N1 94.50(17) . .
O1 Co1 N1 113.73(16) . .
N8 Co1 N1 100.99(18) 2_576 .
O7 Co2 O10 112.22(15) . 1_455
O7 Co2 N9 114.51(17) . .
O10 Co2 N9 93.96(16) 1_455 .
O7 Co2 N12 120.87(16) . 2_667
O10 Co2 N12 108.59(16) 1_455 2_667
N9 Co2 N12 103.11(19) . 2_667
O15 Co3 O4 107.55(16) 1_465 .
O15 Co3 N5 116.58(18) 1_465 1_565
O4 Co3 N5 112.01(17) . 1_565
O15 Co3 N6 114.08(17) 1_465 2_476
O4 Co3 N6 95.23(17) . 2_476
N5 Co3 N6 109.38(18) 1_565 2_476
O24 Co4 O20 103.87(16) 1_655 .
O24 Co4 N15 94.05(16) 1_655 .
O20 Co4 N15 114.68(17) . .
O24 Co4 N16 112.79(16) 1_655 2_557
O20 Co4 N16 122.02(16) . 2_557
N15 Co4 N16 106.00(18) . 2_557
C32' C31' C30 114(2) . .
C32' C31' H31' 123.0 . .
C30 C31' H31' 123.0 . .
C31' C32' C33' 119(3) . .
C31' C32' H32' 120.7 . .
C33' C32' H32' 120.7 . .
C34' C33' O13' 120(3) . .
C34' C33' C32' 124(2) . .
O13' C33' C32' 116(2) . .
C33' C34' C35' 118(3) . .
C33' C34' H34' 121.0 . .
C35' C34' H34' 121.0 . .
C30 C35' C34' 121(4) . .
C30 C35' H35' 119.6 . .
C34' C35' H35' 119.6 . .
C37' C36' C41' 124(2) . .
C37' C36' O13' 122.0(19) . .
C41' C36' O13' 113(2) . .
C36' C37' C38' 117(3) . .
C36' C37' H37' 121.4 . .
C38' C37' H37' 121.4 . .
C37' C38' C39 120(3) . .
C37' C38' H38' 120.0 . .
C39 C38' H38' 120.0 . .
C39 C40' C41' 106(9) . .
C39 C40' H40' 127.2 . .
C41' C40' H40' 127.2 . .
C36' C41' C40' 122(6) . .
C36' C41' H41' 118.8 . .
C40' C41' H41' 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.251(6) .
C1 O1 1.276(6) .
C1 C2 1.493(7) .
C2 C3 1.372(8) .
C2 C7 1.388(7) .
C3 C4 1.377(7) .
C3 H3 0.9300 .
C4 C5 1.372(7) .
C4 H4 0.9300 .
C5 C6 1.383(8) .
C5 O3 1.393(7) .
C6 C7 1.383(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.365(8) .
C8 C9 1.385(8) .
C8 O3 1.386(7) .
C9 C10 1.383(7) .
C9 H9 0.9300 .
C10 C11 1.386(7) .
C10 H10 0.9300 .
C11 C12 1.386(7) .
C11 C14 1.507(7) .
C12 C13 1.380(8) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O5 1.223(6) .
C14 O4 1.272(6) .
C15 O6 1.245(6) .
C15 O7 1.296(6) .
C15 C16 1.486(7) .
C16 C21 1.374(7) .
C16 C17 1.413(7) .
C17 C18 1.400(8) .
C17 H17 0.9300 .
C18 C19 1.367(8) .
C18 H18 0.9300 .
C19 O8 1.381(7) .
C19 C20 1.403(7) .
C20 C21 1.370(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.342(8) .
C22 C27 1.379(8) .
C22 O8 1.398(6) .
C23 C24 1.398(7) .
C23 H23 0.9300 .
C24 C25 1.373(8) .
C24 H24 0.9300 .
C25 C26 1.382(7) .
C25 C28 1.515(7) .
C26 C27 1.405(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O9 1.231(6) .
C28 O10 1.273(6) .
C29 O12 1.228(7) .
C29 O11 1.273(6) .
C29 C30 1.500(8) .
C30 C35' 1.24(7) .
C30 C31 1.35(4) .
C30 C35 1.51(4) .
C30 C31' 1.56(6) .
C31 C32 1.36(4) .
C31 H31 0.9300 .
C32 C33 1.360(19) .
C32 H32 0.9300 .
C33 O13 1.402(13) .
C33 C34 1.418(17) .
C34 C35 1.38(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C41 1.38(3) .
C36 C37 1.383(16) .
C36 O13 1.405(13) .
C37 C38 1.35(3) .
C37 H37 0.9300 .
C38 C39 1.37(3) .
C38 H38 0.9300 .
C39 C40' 1.36(16) .
C39 C40 1.40(9) .
C39 C38' 1.50(5) .
C39 C42 1.504(8) .
C40 C41 1.34(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O14 1.221(7) .
C42 O15 1.287(7) .
C43 N1 1.314(6) .
C43 N2 1.330(7) .
C43 H43 0.9300 .
C44 C45 1.364(8) .
C44 N2 1.373(7) .
C44 H44 0.9300 .
C45 N1 1.365(7) .
C45 H45 0.9300 .
C46 N2 1.482(6) .
C46 C47 1.498(7) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.399(7) .
C47 C52 1.400(7) .
C48 C49 1.359(7) .
C48 H48 0.9300 .
C49 C50 1.400(8) .
C49 C53 1.517(7) .
C50 C51 1.397(7) .
C50 H50 0.9300 .
C51 C52 1.366(8) .
C51 C72 1.529(8) .
C52 O16 1.386(6) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 O16 1.450(6) .
C54 C55 1.490(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.498(7) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 O17 1.439(6) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.374(7) .
C57 O17 1.382(6) .
C57 C62 1.413(7) .
C58 C59 1.398(8) .
C58 C65 1.522(7) .
C59 C60 1.378(8) .
C59 H59 0.9300 .
C60 C61 1.392(8) .
C60 C63 1.513(8) .
C61 C62 1.391(8) .
C61 H61 0.9300 .
C62 C64 1.499(7) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 N4 1.497(6) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 N3 1.465(7) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 N5 1.310(7) .
C66 N3 1.348(6) .
C66 H66 0.9300 .
C67 N3 1.349(7) .
C67 C68 1.350(8) .
C67 H67 0.9300 .
C68 N5 1.404(6) .
C68 H68 0.9300 .
C69 N6 1.329(6) .
C69 N4 1.334(7) .
C69 H69 0.9300 .
C70 C71 1.344(7) .
C70 N4 1.358(7) .
C70 H70 0.9300 .
C71 N6 1.377(7) .
C71 H71 0.9300 .
C72 N7 1.450(9) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 N7 1.314(10) .
C73 C75 1.356(11) .
C73 H73 0.9300 .
C74 N8 1.293(7) .
C74 N7 1.328(7) .
C74 H74 0.9300 .
C75 N8 1.380(7) .
C75 H75 0.9300 .
C76 N10 1.316(7) .
C76 N9 1.354(7) .
C76 H76 0.9300 .
C77 C78 1.319(8) .
C77 N9 1.377(7) .
C77 H77 0.9300 .
C78 N10 1.380(7) .
C78 H78 0.9300 .
C80 N10 1.463(7) .
C80 C81 1.529(8) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C86 1.372(7) .
C81 C82 1.411(7) .
C82 C83 1.390(8) .
C82 H82 0.9300 .
C83 C84 1.378(8) .
C83 C87 1.534(7) .
C84 C85 1.387(7) .
C84 H84 0.9300 .
C85 C86 1.407(7) .
C85 C88 1.541(8) .
C86 O18 1.392(6) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 N11 1.437(7) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 N12 1.310(7) .
C89 N11 1.317(7) .
C89 H89 0.9300 .
C90 C91 1.338(9) .
C90 N11 1.361(7) .
C90 H90 0.9300 .
C91 N12 1.367(7) .
C91 H91 0.9300 .
C92 O18 1.446(5) .
C92 C93 1.486(7) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.513(7) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 O19 1.444(6) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.384(7) .
C95 C100 1.400(8) .
C95 O19 1.407(5) .
C96 C97 1.388(7) .
C96 C102 1.502(7) .
C97 C98 1.386(8) .
C97 H97 0.9300 .
C98 C99 1.395(9) .
C98 C101 1.542(8) .
C99 C100 1.383(7) .
C99 H99 0.9300 .
C100 C103 1.500(7) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 N14 1.471(6) .
C102 H10D 0.9700 .
C102 H10E 0.9700 .
C103 N13 1.465(7) .
C103 H10F 0.9700 .
C103 H10G 0.9700 .
C104 C106 1.324(7) .
C104 N13 1.387(6) .
C104 H104 0.9300 .
C105 N13 1.333(7) .
C105 N15 1.347(6) .
C105 H105 0.9300 .
C106 N15 1.372(6) .
C106 H106 0.9300 .
C107 C109 1.342(8) .
C107 N14 1.365(7) .
C107 H107 0.9300 .
C108 N16 1.318(7) .
C108 N14 1.340(7) .
C108 H108 0.9300 .
C109 N16 1.364(7) .
C109 H109 0.9300 .
C110 O21 1.230(6) .
C110 O20 1.302(6) .
C110 C111 1.488(7) .
C111 C116 1.375(8) .
C111 C112 1.400(7) .
C112 C113 1.382(8) .
C112 H112 0.9300 .
C113 C114 1.347(9) .
C113 H113 0.9300 .
C114 O22 1.395(7) .
C114 C115 1.397(7) .
C115 C116 1.386(7) .
C115 H115 0.9300 .
C116 H116 0.9300 .
C117 C122 1.368(9) .
C117 C118 1.373(8) .
C117 O22 1.419(6) .
C118 C119 1.395(7) .
C118 H118 0.9300 .
C119 C120 1.375(8) .
C119 H119 0.9300 .
C120 C121 1.378(8) .
C120 C123 1.522(7) .
C121 C122 1.395(8) .
C121 H121 0.9300 .
C122 H122 0.9300 .
C123 O23 1.231(6) .
C123 O24 1.258(6) .
N1 Co1 2.035(4) .
N5 Co3 2.006(4) 1_545
N6 Co3 2.031(4) 2_476
N8 Co1 2.016(5) 2_576
N9 Co2 1.998(5) .
N12 Co2 2.003(5) 2_667
N15 Co4 2.015(5) .
N16 Co4 2.025(4) 2_557
O1 Co1 1.988(4) .
O4 Co3 1.979(4) .
O7 Co2 1.968(4) .
O10 Co2 1.980(3) 1_655
O11 Co1 1.962(4) .
O13' C33' 1.40(3) .
O13' C36' 1.43(2) .
O15 Co3 1.973(4) 1_645
O20 Co4 1.985(4) .
O24 Co4 1.968(3) 1_455
Co1 N8 2.016(5) 2_576
Co2 O10 1.980(3) 1_455
Co2 N12 2.003(5) 2_667
Co3 O15 1.973(4) 1_465
Co3 N5 2.006(4) 1_565
Co3 N6 2.031(4) 2_476
Co4 O24 1.968(3) 1_655
Co4 N16 2.025(4) 2_557
C31' C32' 1.40(7) .
C31' H31' 0.9300 .
C32' C33' 1.41(4) .
C32' H32' 0.9300 .
C33' C34' 1.39(3) .
C34' C35' 1.42(7) .
C34' H34' 0.9300 .
C35' H35' 0.9300 .
C36' C37' 1.37(3) .
C36' C41' 1.38(4) .
C37' C38' 1.44(5) .
C37' H37' 0.9300 .
C38' H38' 0.9300 .
C40' C41' 1.69(15) .
C40' H40' 0.9300 .
C41' H41' 0.9300 .
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 0.500 0.000 0.000 260.3 18.0
2 0.500 0.000 0.500 260.2 18.2
3 0.775 0.112 0.207 14.7 -0.2
4 0.225 0.112 0.293 14.7 -0.2
5 0.000 0.500 0.000 260.3 18.0
6 1.000 0.500 0.500 260.2 18.2
7 0.275 0.388 0.707 14.7 -0.1
8 0.725 0.388 0.793 14.7 -0.1
9 0.275 0.612 0.207 14.7 -0.2
10 0.725 0.612 0.293 14.7 -0.2
11 0.775 0.888 0.707 14.7 -0.1
12 0.225 0.888 0.793 14.7 -0.1
