#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211060.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_7211060
loop_
_publ_author_name
'Zhou, Lian'
'Zhang, Jun'
'Li, Yi-Zhi'
'Du, Hong-Bin'
_publ_section_title
;
 Synthesis and properties of four coordination polymers built from a
 semi-rigid tripod carboxylic acid
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8989
_journal_paper_doi               10.1039/c3ce41186a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C81 H96 Mn3 N5 O26.5'
_chemical_formula_weight         1728.46
_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
_cell_angle_alpha                112.451(2)
_cell_angle_beta                 93.548(3)
_cell_angle_gamma                104.215(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1796(15)
_cell_length_b                   19.1505(17)
_cell_length_c                   19.5848(12)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.20
_cell_volume                     5353.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0079
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42686
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9103
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
 Because of the highly disordered solvent molecules, the PLATON/SQUEEZE
 route was employed to calculate the diffraction contribution from the
 solvent molecules, and thereby to produce a set of solvent-free
 diffraction intensities used for refinement. The unit cell was found
 to contain a void of 2260 A^3 (42.2% of the unit cell volume), holding
 113 electrons. These might correspond with the removal of 2 DMF
 and 3 H2O molecules from the unit cell, i.e. 1 DMF and 1.5 H2O 
 per asymmetric unit. Based on the elemental analysis and TG analysis,
 additional 2 DMF might be adsorbed in the sample and were thus
 included in the final molecular formula. Those solvents are included
 in the reported chemical formula and derived values (reported
 crystal-data formula, formula weight, Dx, Mu and F(000)).
;
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         20816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                13118
_reflns_number_total             20816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41186a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7211060
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
C1 C 0.5724(2) 0.00059(19) 0.25756(19) 0.0449(8) Uani 1 1 d .
C2 C 0.6308(2) 0.0839(2) 0.29073(19) 0.0490(9) Uani 1 1 d .
C3 C 0.5965(2) 0.1460(2) 0.3131(2) 0.0521(9) Uani 1 1 d .
H3 H 0.5368 0.1360 0.3087 0.062 Uiso 1 1 calc R
C4 C 0.6496(2) 0.22435(18) 0.34261(18) 0.0447(8) Uani 1 1 d .
H4 H 0.6253 0.2659 0.3582 0.054 Uiso 1 1 calc R
C5 C 0.7376(2) 0.23910(18) 0.34824(18) 0.0425(8) Uani 1 1 d .
C6 C 0.7738(2) 0.17822(19) 0.3308(2) 0.0514(9) Uani 1 1 d .
H6 H 0.8337 0.1887 0.3385 0.062 Uiso 1 1 calc R
C7 C 0.7194(2) 0.0986(2) 0.3006(2) 0.0519(9) Uani 1 1 d .
H7 H 0.7436 0.0570 0.2878 0.062 Uiso 1 1 calc R
C8 C 0.7577(2) 0.37930(18) 0.39439(17) 0.0406(7) Uani 1 1 d .
H8A H 0.7229 0.3789 0.4329 0.049 Uiso 1 1 calc R
H8B H 0.7204 0.3736 0.3507 0.049 Uiso 1 1 calc R
C9 C 0.8282(2) 0.45578(17) 0.42245(17) 0.0374(7) Uani 1 1 d .
C10 C 0.8531(2) 0.49220(18) 0.37408(16) 0.0388(7) Uani 1 1 d .
C11 C 0.9069(2) 0.56939(18) 0.40331(17) 0.0390(7) Uani 1 1 d .
C12 C 0.9452(2) 0.60868(18) 0.47954(17) 0.0423(8) Uani 1 1 d .
C13 C 0.9267(2) 0.56944(19) 0.52661(17) 0.0429(8) Uani 1 1 d .
C14 C 0.8681(2) 0.49296(19) 0.49940(16) 0.0414(7) Uani 1 1 d .
C15 C 0.9297(2) 0.6105(2) 0.34986(19) 0.0459(8) Uani 1 1 d .
H15A H 0.8895 0.5822 0.3027 0.055 Uiso 1 1 calc R
H15B H 0.9261 0.6642 0.3721 0.055 Uiso 1 1 calc R
C16 C 1.0545(2) 0.6496(2) 0.29623(19) 0.0460(8) Uani 1 1 d .
C17 C 1.0111(2) 0.6767(2) 0.25379(19) 0.0466(8) Uani 1 1 d .
H17 H 0.9519 0.6698 0.2519 0.056 Uiso 1 1 calc R
C18 C 1.0572(2) 0.7148(2) 0.21360(19) 0.0497(8) Uani 1 1 d .
H18 H 1.0274 0.7328 0.1849 0.060 Uiso 1 1 calc R
C19 C 1.1444(2) 0.72683(19) 0.21462(18) 0.0454(8) Uani 1 1 d .
C20 C 1.1876(2) 0.6995(2) 0.25801(19) 0.0499(9) Uani 1 1 d .
H20 H 1.2468 0.7069 0.2601 0.060 Uiso 1 1 calc R
C21 C 1.1433(2) 0.6615(2) 0.29826(19) 0.0483(8) Uani 1 1 d .
H21 H 1.1733 0.6436 0.3271 0.058 Uiso 1 1 calc R
C22 C 1.1951(2) 0.77206(19) 0.17396(18) 0.0436(8) Uani 1 1 d .
C23 C 0.9762(2) 0.6055(2) 0.60528(16) 0.0431(8) Uani 1 1 d .
H23A H 0.9791 0.5642 0.6218 0.052 Uiso 1 1 calc R
H23B H 1.0348 0.6352 0.6070 0.052 Uiso 1 1 calc R
C24 C 0.9726(2) 0.6981(2) 0.72833(17) 0.0487(9) Uani 1 1 d .
C25 C 0.9327(3) 0.7478(2) 0.7774(2) 0.0688(12) Uani 1 1 d .
H25 H 0.8790 0.7502 0.7601 0.083 Uiso 1 1 calc R
C26 C 0.9702(3) 0.7929(2) 0.8500(2) 0.0672(12) Uani 1 1 d .
H26 H 0.9454 0.8302 0.8799 0.081 Uiso 1 1 calc R
C27 C 1.0459(2) 0.7845(2) 0.88095(18) 0.0507(9) Uani 1 1 d .
C28 C 1.0836(2) 0.7358(2) 0.83244(18) 0.0493(9) Uani 1 1 d .
H28 H 1.1342 0.7295 0.8511 0.059 Uiso 1 1 calc R
C29 C 1.0509(2) 0.6945(2) 0.75602(18) 0.0507(9) Uani 1 1 d .
H29 H 1.0816 0.6648 0.7241 0.061 Uiso 1 1 calc R
C30 C 1.0867(3) 0.8297(2) 0.9633(2) 0.0549(9) Uani 1 1 d .
C31 C 0.8200(2) 0.4471(2) 0.29094(17) 0.0473(8) Uani 1 1 d .
H31A H 0.7765 0.4671 0.2761 0.071 Uiso 1 1 calc R
H31B H 0.7955 0.3921 0.2797 0.071 Uiso 1 1 calc R
H31C H 0.8670 0.4533 0.2641 0.071 Uiso 1 1 calc R
C32 C 1.0046(2) 0.69323(19) 0.51106(19) 0.0493(8) Uani 1 1 d .
H32A H 1.0566 0.6942 0.4899 0.074 Uiso 1 1 calc R
H32B H 1.0189 0.7128 0.5646 0.074 Uiso 1 1 calc R
H32C H 0.9756 0.7260 0.4985 0.074 Uiso 1 1 calc R
C33 C 0.8464(2) 0.45045(19) 0.55097(17) 0.0436(8) Uani 1 1 d .
H33A H 0.8949 0.4340 0.5627 0.065 Uiso 1 1 calc R
H33B H 0.7969 0.4050 0.5262 0.065 Uiso 1 1 calc R
H33C H 0.8337 0.4856 0.5964 0.065 Uiso 1 1 calc R
C34 C 0.3957(2) -0.18018(19) 0.06724(17) 0.0406(7) Uani 1 1 d .
C35 C 0.3980(2) -0.2269(2) -0.01320(17) 0.0467(8) Uani 1 1 d .
C36 C 0.3497(2) -0.2187(2) -0.06978(18) 0.0475(8) Uani 1 1 d .
H36 H 0.3167 -0.1835 -0.0575 0.057 Uiso 1 1 calc R
C37 C 0.3511(2) -0.26260(19) -0.14299(17) 0.0452(8) Uani 1 1 d .
H37 H 0.3186 -0.2570 -0.1804 0.054 Uiso 1 1 calc R
C38 C 0.4002(2) -0.3160(2) -0.16344(17) 0.0442(8) Uani 1 1 d .
C39 C 0.4506(2) -0.3218(2) -0.10814(17) 0.0467(8) Uani 1 1 d .
H39 H 0.4858 -0.3550 -0.1208 0.056 Uiso 1 1 calc R
C40 C 0.4493(2) -0.2780(2) -0.03293(18) 0.0465(8) Uani 1 1 d .
H40 H 0.4828 -0.2829 0.0044 0.056 Uiso 1 1 calc R
C41 C 0.4400(2) -0.42042(19) -0.26262(17) 0.0450(8) Uani 1 1 d .
H41A H 0.4214 -0.4577 -0.2403 0.054 Uiso 1 1 calc R
H41B H 0.5023 -0.3973 -0.2482 0.054 Uiso 1 1 calc R
C42 C 0.4131(2) -0.46093(19) -0.34876(17) 0.0422(8) Uani 1 1 d .
C43 C 0.4469(2) -0.41981(19) -0.39134(17) 0.0424(8) Uani 1 1 d .
C44 C 0.4171(2) -0.45514(19) -0.46929(18) 0.0448(8) Uani 1 1 d .
C45 C 0.3549(2) -0.5291(2) -0.50349(17) 0.0438(8) Uani 1 1 d .
C46 C 0.3246(2) -0.57070(19) -0.46058(17) 0.0424(8) Uani 1 1 d .
C47 C 0.3562(2) -0.53698(19) -0.38320(17) 0.0427(8) Uani 1 1 d .
C48 C 0.2637(2) -0.65469(19) -0.4953(2) 0.0544(10) Uani 1 1 d .
H48A H 0.2295 -0.6653 -0.4595 0.065 Uiso 1 1 calc R
H48B H 0.2250 -0.6631 -0.5394 0.065 Uiso 1 1 calc R
C49 C 0.29615(14) -0.77761(10) -0.57405(10) 0.0454(8) Uani 1 1 d G
C50 C 0.21985(13) -0.80840(12) -0.62587(12) 0.0589(11) Uani 1 1 d G
H50 H 0.1796 -0.7802 -0.6203 0.071 Uiso 1 1 calc R
C51 C 0.20375(12) -0.88134(13) -0.68598(11) 0.0611(11) Uani 1 1 d G
H51 H 0.1527 -0.9019 -0.7207 0.073 Uiso 1 1 calc R
C52 C 0.26395(14) -0.92348(10) -0.69427(10) 0.0462(8) Uani 1 1 d G
C53 C 0.34025(12) -0.89270(11) -0.64245(12) 0.0474(8) Uani 1 1 d G
H53 H 0.3805 -0.9209 -0.6480 0.057 Uiso 1 1 calc R
C54 C 0.35635(11) -0.81976(12) -0.58234(11) 0.0483(9) Uani 1 1 d G
H54 H 0.4074 -0.7992 -0.5477 0.058 Uiso 1 1 calc R
C55 C 0.2511(2) -1.0007(2) -0.76083(19) 0.0470(8) Uani 1 1 d .
C56 C 0.4539(2) -0.4137(2) -0.51815(19) 0.0467(8) Uani 1 1 d .
H56A H 0.5146 -0.3850 -0.4989 0.056 Uiso 1 1 calc R
H56B H 0.4483 -0.4518 -0.5693 0.056 Uiso 1 1 calc R
C57 C 0.4217(2) -0.3179(2) -0.55970(18) 0.0469(8) Uani 1 1 d .
C58 C 0.4869(2) -0.3250(2) -0.60462(19) 0.0526(9) Uani 1 1 d .
H58 H 0.5218 -0.3571 -0.6049 0.063 Uiso 1 1 calc R
C59 C 0.4969(2) -0.2815(2) -0.64889(19) 0.0527(9) Uani 1 1 d .
H59 H 0.5390 -0.2864 -0.6792 0.063 Uiso 1 1 calc R
C60 C 0.4495(2) -0.2332(2) -0.65034(19) 0.0519(9) Uani 1 1 d .
C61 C 0.3848(2) -0.2258(2) -0.6048(2) 0.0529(9) Uani 1 1 d .
H61 H 0.3502 -0.1939 -0.6058 0.064 Uiso 1 1 calc R
C62 C 0.3721(2) -0.2680(2) -0.55650(19) 0.0494(8) Uani 1 1 d .
H62 H 0.3318 -0.2615 -0.5245 0.059 Uiso 1 1 calc R
C63 C 0.4598(2) -0.1910(2) -0.7016(2) 0.0497(9) Uani 1 1 d .
C64 C 0.5100(2) -0.3376(2) -0.3511(2) 0.0505(8) Uani 1 1 d .
H64A H 0.5152 -0.3112 -0.3842 0.076 Uiso 1 1 calc R
H64B H 0.5656 -0.3416 -0.3359 0.076 Uiso 1 1 calc R
H64C H 0.4891 -0.3080 -0.3076 0.076 Uiso 1 1 calc R
C65 C 0.3239(2) -0.5856(2) -0.33699(19) 0.0482(8) Uani 1 1 d .
H65A H 0.3692 -0.5734 -0.2966 0.072 Uiso 1 1 calc R
H65B H 0.3081 -0.6410 -0.3689 0.072 Uiso 1 1 calc R
H65C H 0.2744 -0.5724 -0.3169 0.072 Uiso 1 1 calc R
C66 C 0.3219(3) -0.5563(2) -0.58927(18) 0.0573(10) Uani 1 1 d .
H66D H 0.3117 -0.5128 -0.5978 0.086 Uiso 1 1 calc R
H66E H 0.2691 -0.5988 -0.6051 0.086 Uiso 1 1 calc R
H66F H 0.3649 -0.5740 -0.6174 0.086 Uiso 1 1 calc R
C67 C 0.6947(3) -0.0758(2) 0.1034(2) 0.0668(11) Uani 1 1 d .
H67 H 0.7515 -0.0719 0.1197 0.080 Uiso 1 1 calc R
C68 C 0.7518(3) 0.0654(2) 0.1200(2) 0.0725(12) Uani 1 1 d .
H68A H 0.7638 0.0917 0.1738 0.109 Uiso 1 1 calc R
H68B H 0.7352 0.0992 0.0995 0.109 Uiso 1 1 calc R
H68C H 0.8028 0.0535 0.1021 0.109 Uiso 1 1 calc R
C69 C 0.5937(3) -0.0072(2) 0.0712(2) 0.0657(11) Uani 1 1 d .
H69A H 0.5771 -0.0385 0.0181 0.098 Uiso 1 1 calc R
H69B H 0.5943 0.0462 0.0820 0.098 Uiso 1 1 calc R
H69C H 0.5529 -0.0285 0.0969 0.098 Uiso 1 1 calc R
C70 C 0.2683(3) 0.0465(2) 0.0857(2) 0.0633(10) Uani 1 1 d .
H70 H 0.2137 0.0481 0.0698 0.076 Uiso 1 1 calc R
C71 C 0.4197(3) 0.1255(3) 0.1603(2) 0.0712(12) Uani 1 1 d .
H71A H 0.4167 0.0902 0.1847 0.107 Uiso 1 1 calc R
H71B H 0.4478 0.1787 0.1958 0.107 Uiso 1 1 calc R
H71C H 0.4521 0.1115 0.1202 0.107 Uiso 1 1 calc R
C72 C 0.3096(3) 0.1940(2) 0.1509(2) 0.0704(11) Uani 1 1 d .
H72A H 0.3036 0.2059 0.1078 0.106 Uiso 1 1 calc R
H72B H 0.3547 0.2357 0.1892 0.106 Uiso 1 1 calc R
H72C H 0.2560 0.1891 0.1697 0.106 Uiso 1 1 calc R
Mn1 Mn 0.38596(3) -0.11289(3) 0.21689(2) 0.03531(12) Uani 1 1 d .
Mn2 Mn 0.21415(3) -0.11855(3) 0.09345(2) 0.03525(12) Uani 1 1 d .
Mn3 Mn 0.57313(3) -0.17709(3) 0.17399(3) 0.03999(13) Uani 1 1 d .
N1 N 0.6807(2) -0.00860(19) 0.09653(18) 0.0668(9) Uani 1 1 d .
N2 N 0.3316(2) 0.11950(19) 0.12969(18) 0.0624(8) Uani 1 1 d .
O1 O 0.60701(15) -0.05383(14) 0.23939(13) 0.0532(6) Uani 1 1 d .
O2 O 0.49126(13) -0.00986(11) 0.24959(11) 0.0358(5) Uani 1 1 d .
O3 O 0.79519(14) 0.31344(12) 0.37459(12) 0.0443(5) Uani 1 1 d .
O4 O 1.15438(13) 0.79746(12) 0.13695(11) 0.0380(5) Uani 1 1 d .
O5 O 1.27643(13) 0.78190(11) 0.18183(11) 0.0361(5) Uani 1 1 d .
O6 O 1.01728(14) 0.61082(14) 0.33718(13) 0.0489(6) Uani 1 1 d .
O7 O 1.05460(18) 0.87632(17) 1.00664(14) 0.0722(8) Uani 1 1 d .
O8 O 1.15229(16) 0.81665(14) 0.98273(13) 0.0578(7) Uani 1 1 d .
O9 O 0.93198(14) 0.65795(13) 0.65461(12) 0.0527(6) Uani 1 1 d .
O10 O 0.44464(14) -0.18275(13) 0.11778(11) 0.0433(5) Uani 1 1 d .
O11 O 0.34416(14) -0.13871(13) 0.08426(11) 0.0441(5) Uani 1 1 d .
O12 O 0.39516(14) -0.35876(13) -0.23960(11) 0.0494(6) Uani 1 1 d .
O13 O 0.30129(14) -1.04052(12) -0.76280(11) 0.0392(5) Uani 1 1 d .
O14 O 0.18736(17) -1.02375(14) -0.81222(13) 0.0617(7) Uani 1 1 d .
O15 O 0.32058(15) -0.70468(13) -0.51529(12) 0.0566(7) Uani 1 1 d .
O16 O 0.51063(17) -0.20999(15) -0.74903(14) 0.0634(7) Uani 1 1 d .
O17 O 0.42007(13) -0.14288(12) -0.69396(11) 0.0366(5) Uani 1 1 d .
O18 O 0.40335(15) -0.35913(14) -0.51567(12) 0.0475(6) Uani 1 1 d .
O19 O 0.63589(14) -0.14363(12) 0.08918(11) 0.0400(5) Uani 1 1 d .
O20 O 0.28022(16) -0.01793(15) 0.06727(14) 0.0560(6) Uani 1 1 d .
O1W O 0.70226(17) -0.16942(16) 0.22635(14) 0.0658(7) Uani 1 1 d .
O2W O 0.55931(15) -0.29901(13) 0.10808(12) 0.0468(6) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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 C1 O2 124.3(3) . .
O1 C1 C2 117.7(3) . .
O2 C1 C2 118.0(3) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 120.2(3) . .
C7 C2 C1 120.4(3) . .
C2 C3 C4 121.4(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 120.3(3) . .
C6 C5 O3 115.5(3) . .
C4 C5 O3 124.1(3) . .
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 119.6(3) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
O3 C8 C9 109.9(2) . .
O3 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
O3 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C14 119.9(3) . .
C10 C9 C8 120.3(3) . .
C14 C9 C8 119.7(3) . .
C11 C10 C9 119.7(3) . .
C11 C10 C31 121.1(3) . .
C9 C10 C31 119.2(3) . .
C10 C11 C12 121.1(3) . .
C10 C11 C15 119.2(3) . .
C12 C11 C15 119.6(3) . .
C13 C12 C11 118.9(3) . .
C13 C12 C32 120.3(3) . .
C11 C12 C32 120.8(3) . .
C12 C13 C14 121.1(3) . .
C12 C13 C23 119.8(3) . .
C14 C13 C23 118.9(3) . .
C13 C14 C9 118.7(3) . .
C13 C14 C33 121.3(3) . .
C9 C14 C33 120.1(3) . .
O6 C15 C11 107.9(3) . .
O6 C15 H15A 110.1 . .
C11 C15 H15A 110.1 . .
O6 C15 H15B 110.1 . .
C11 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
O6 C16 C17 125.0(3) . .
O6 C16 C21 116.1(3) . .
C17 C16 C21 119.0(3) . .
C16 C17 C18 119.0(3) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C19 C18 C17 123.0(3) . .
C19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C18 C19 C20 117.4(3) . .
C18 C19 C22 122.7(3) . .
C20 C19 C22 119.8(3) . .
C21 C20 C19 120.7(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C16 120.9(3) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
O4 C22 O5 125.5(3) . .
O4 C22 C19 118.0(3) . .
O5 C22 C19 116.5(3) . .
O9 C23 C13 108.7(2) . .
O9 C23 H23A 110.0 . .
C13 C23 H23A 110.0 . .
O9 C23 H23B 110.0 . .
C13 C23 H23B 110.0 . .
H23A C23 H23B 108.3 . .
C29 C24 O9 124.7(3) . .
C29 C24 C25 118.0(3) . .
O9 C24 C25 117.3(3) . .
C26 C25 C24 121.4(3) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C27 121.3(3) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C28 C27 C26 116.0(3) . .
C28 C27 C30 120.8(3) . .
C26 C27 C30 123.1(3) . .
C27 C28 C29 123.7(3) . .
C27 C28 H28 118.2 . .
C29 C28 H28 118.2 . .
C24 C29 C28 119.0(3) . .
C24 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
O8 C30 O7 122.9(3) . .
O8 C30 C27 116.3(3) . .
O7 C30 C27 120.9(4) . .
C10 C31 H31A 109.5 . .
C10 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C10 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C12 C32 H32A 109.5 . .
C12 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C12 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C14 C33 H33A 109.5 . .
C14 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C14 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O10 C34 O11 120.1(3) . .
O10 C34 C35 119.7(3) . .
O11 C34 C35 120.2(3) . .
C40 C35 C36 119.1(3) . .
C40 C35 C34 120.8(3) . .
C36 C35 C34 120.0(3) . .
C37 C36 C35 119.5(3) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 121.7(3) . .
C36 C37 H37 119.1 . .
C38 C37 H37 119.1 . .
C39 C38 O12 124.4(3) . .
C39 C38 C37 118.9(3) . .
O12 C38 C37 116.7(3) . .
C38 C39 C40 120.1(3) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C35 120.5(3) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
O12 C41 C42 103.8(2) . .
O12 C41 H41A 111.0 . .
C42 C41 H41A 111.0 . .
O12 C41 H41B 111.0 . .
C42 C41 H41B 111.0 . .
H41A C41 H41B 109.0 . .
C47 C42 C43 120.9(3) . .
C47 C42 C41 120.3(3) . .
C43 C42 C41 118.8(3) . .
C42 C43 C44 118.2(3) . .
C42 C43 C64 118.7(3) . .
C44 C43 C64 123.0(3) . .
C45 C44 C43 121.1(3) . .
C45 C44 C56 118.8(3) . .
C43 C44 C56 120.1(3) . .
C46 C45 C44 119.9(3) . .
C46 C45 C66 125.4(3) . .
C44 C45 C66 114.7(3) . .
C45 C46 C47 119.3(3) . .
C45 C46 C48 122.6(3) . .
C47 C46 C48 117.9(3) . .
C42 C47 C46 120.4(3) . .
C42 C47 C65 121.2(3) . .
C46 C47 C65 118.4(3) . .
O15 C48 C46 104.6(3) . .
O15 C48 H48A 110.8 . .
C46 C48 H48A 110.8 . .
O15 C48 H48B 110.8 . .
C46 C48 H48B 110.8 . .
H48A C48 H48B 108.9 . .
O15 C49 C50 124.76(16) . .
O15 C49 C54 115.14(16) . .
C50 C49 C54 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C55 121.61(19) . .
C53 C52 C55 118.31(19) . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
O13 C55 O14 121.8(3) . .
O13 C55 C52 119.9(3) . .
O14 C55 C52 118.3(3) . .
O18 C56 C44 106.2(3) . .
O18 C56 H56A 110.5 . .
C44 C56 H56A 110.5 . .
O18 C56 H56B 110.5 . .
C44 C56 H56B 110.5 . .
H56A C56 H56B 108.7 . .
O18 C57 C62 115.0(3) . .
O18 C57 C58 123.1(3) . .
C62 C57 C58 121.9(3) . .
C59 C58 C57 117.2(3) . .
C59 C58 H58 121.4 . .
C57 C58 H58 121.4 . .
C60 C59 C58 124.3(4) . .
C60 C59 H59 117.8 . .
C58 C59 H59 117.8 . .
C59 C60 C61 118.2(3) . .
C59 C60 C63 122.2(4) . .
C61 C60 C63 119.5(3) . .
C60 C61 C62 120.3(3) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C57 C62 C61 117.9(3) . .
C57 C62 H62 121.1 . .
C61 C62 H62 121.1 . .
O17 C63 O16 126.9(4) . .
O17 C63 C60 117.4(4) . .
O16 C63 C60 115.7(3) . .
C43 C64 H64A 109.5 . .
C43 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C43 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C47 C65 H65A 109.5 . .
C47 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C47 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C45 C66 H66D 109.5 . .
C45 C66 H66E 109.5 . .
H66D C66 H66E 109.5 . .
C45 C66 H66F 109.5 . .
H66D C66 H66F 109.5 . .
H66E C66 H66F 109.5 . .
O19 C67 N1 127.3(4) . .
O19 C67 H67 116.4 . .
N1 C67 H67 116.4 . .
N1 C68 H68A 109.5 . .
N1 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N1 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N1 C69 H69A 109.5 . .
N1 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N1 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O20 C70 N2 124.8(4) . .
O20 C70 H70 117.6 . .
N2 C70 H70 117.6 . .
N2 C71 H71A 109.5 . .
N2 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N2 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N2 C72 H72A 109.5 . .
N2 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N2 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O2 Mn1 O17 96.20(8) . 1_556
O2 Mn1 O13 88.56(8) . 1_566
O17 Mn1 O13 115.48(8) 1_556 1_566
O2 Mn1 O5 178.89(8) . 1_445
O17 Mn1 O5 84.86(8) 1_556 1_445
O13 Mn1 O5 90.72(8) 1_566 1_445
O2 Mn1 O10 92.46(8) . .
O17 Mn1 O10 106.05(8) 1_556 .
O13 Mn1 O10 138.09(8) 1_566 .
O5 Mn1 O10 87.52(8) 1_445 .
O2 Mn1 O11 99.71(8) . .
O17 Mn1 O11 154.90(8) 1_556 .
O13 Mn1 O11 84.34(8) 1_566 .
O5 Mn1 O11 79.39(7) 1_445 .
O10 Mn1 O11 54.19(8) . .
O8 Mn2 O4 97.44(9) 1_444 1_445
O8 Mn2 O14 132.44(11) 1_444 1_566
O4 Mn2 O14 89.88(9) 1_445 1_566
O8 Mn2 O20 91.06(10) 1_444 .
O4 Mn2 O20 170.94(8) 1_445 .
O14 Mn2 O20 82.03(10) 1_566 .
O8 Mn2 O11 100.22(10) 1_444 .
O4 Mn2 O11 101.20(8) 1_445 .
O14 Mn2 O11 124.38(9) 1_566 .
O20 Mn2 O11 80.27(9) . .
O16 Mn3 O1 96.04(10) 1_556 .
O16 Mn3 O2W 88.57(10) 1_556 .
O1 Mn3 O2W 171.38(9) . .
O16 Mn3 O19 178.15(9) 1_556 .
O1 Mn3 O19 84.77(9) . .
O2W Mn3 O19 90.84(8) . .
O16 Mn3 O1W 93.35(11) 1_556 .
O1 Mn3 O1W 85.37(10) . .
O2W Mn3 O1W 87.10(9) . .
O19 Mn3 O1W 88.37(9) . .
O16 Mn3 O10 88.95(10) 1_556 .
O1 Mn3 O10 94.07(9) . .
O2W Mn3 O10 93.28(8) . .
O19 Mn3 O10 89.33(8) . .
O1W Mn3 O10 177.67(10) . .
C67 N1 C69 121.6(3) . .
C67 N1 C68 121.2(4) . .
C69 N1 C68 117.0(4) . .
C70 N2 C72 120.4(3) . .
C70 N2 C71 123.3(3) . .
C72 N2 C71 116.2(3) . .
C1 O1 Mn3 139.1(2) . .
C1 O2 Mn1 131.6(2) . .
C5 O3 C8 116.3(2) . .
C22 O4 Mn2 124.4(2) . 1_665
C22 O5 Mn1 131.8(2) . 1_665
C16 O6 C15 118.7(3) . .
C30 O8 Mn2 117.7(2) . 1_666
C24 O9 C23 115.1(2) . .
C34 O10 Mn3 154.0(2) . .
C34 O10 Mn1 96.48(19) . .
Mn3 O10 Mn1 103.11(8) . .
C34 O11 Mn2 155.0(2) . .
C34 O11 Mn1 88.76(18) . .
Mn2 O11 Mn1 96.86(8) . .
C38 O12 C41 117.8(2) . .
C55 O13 Mn1 171.7(2) . 1_544
C55 O14 Mn2 104.7(2) . 1_544
C49 O15 C48 122.7(2) . .
C63 O16 Mn3 142.6(3) . 1_554
C63 O17 Mn1 121.8(2) . 1_554
C57 O18 C56 116.8(3) . .
C67 O19 Mn3 125.4(2) . .
C70 O20 Mn2 129.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.246(4) .
C1 O2 1.269(4) .
C1 C2 1.501(4) .
C2 C3 1.367(5) .
C2 C7 1.377(5) .
C3 C4 1.403(4) .
C3 H3 0.9300 .
C4 C5 1.370(5) .
C4 H4 0.9300 .
C5 C6 1.370(5) .
C5 O3 1.375(4) .
C6 C7 1.427(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.463(4) .
C8 C9 1.495(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.400(4) .
C9 C14 1.425(4) .
C10 C11 1.389(4) .
C10 C31 1.508(4) .
C11 C12 1.406(4) .
C11 C15 1.544(4) .
C12 C13 1.399(5) .
C12 C32 1.525(4) .
C13 C14 1.409(5) .
C13 C23 1.502(4) .
C14 C33 1.529(4) .
C15 O6 1.452(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O6 1.361(4) .
C16 C17 1.374(5) .
C16 C21 1.395(5) .
C17 C18 1.397(5) .
C17 H17 0.9300 .
C18 C19 1.371(5) .
C18 H18 0.9300 .
C19 C20 1.388(5) .
C19 C22 1.521(5) .
C20 C21 1.384(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O4 1.250(4) .
C22 O5 1.274(4) .
C23 O9 1.467(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C29 1.376(4) .
C24 O9 1.376(4) .
C24 C25 1.388(5) .
C25 C26 1.354(5) .
C25 H25 0.9300 .
C26 C27 1.405(5) .
C26 H26 0.9300 .
C27 C28 1.348(5) .
C27 C30 1.519(5) .
C28 C29 1.392(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O8 1.219(4) .
C30 O7 1.221(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O10 1.252(4) .
C34 O11 1.263(4) .
C34 C35 1.494(4) .
C35 C40 1.394(5) .
C35 C36 1.397(5) .
C36 C37 1.362(4) .
C36 H36 0.9300 .
C37 C38 1.402(5) .
C37 H37 0.9300 .
C38 C39 1.370(5) .
C38 O12 1.386(4) .
C39 C40 1.394(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O12 1.476(4) .
C41 C42 1.543(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C47 1.392(5) .
C42 C43 1.400(5) .
C43 C44 1.407(4) .
C43 C64 1.519(5) .
C44 C45 1.400(5) .
C44 C56 1.522(5) .
C45 C46 1.397(5) .
C45 C66 1.569(4) .
C46 C47 1.403(4) .
C46 C48 1.525(5) .
C47 C65 1.556(5) .
C48 O15 1.452(4) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O15 1.370(2) .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 C55 1.507(3) .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O13 1.236(4) .
C55 O14 1.257(4) .
C56 O18 1.466(4) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 O18 1.375(4) .
C57 C62 1.377(5) .
C57 C58 1.415(5) .
C58 C59 1.405(5) .
C58 H58 0.9300 .
C59 C60 1.345(5) .
C59 H59 0.9300 .
C60 C61 1.415(5) .
C60 C63 1.503(5) .
C61 C62 1.455(5) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 O17 1.219(4) .
C63 O16 1.287(4) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66D 0.9600 .
C66 H66E 0.9600 .
C66 H66F 0.9600 .
C67 O19 1.325(4) .
C67 N1 1.412(5) .
C67 H67 0.9300 .
C68 N1 1.477(5) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 N1 1.474(5) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 O20 1.214(4) .
C70 N2 1.419(5) .
C70 H70 0.9300 .
C71 N2 1.471(5) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 N2 1.466(5) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
Mn1 O2 2.111(2) .
Mn1 O17 2.118(2) 1_556
Mn1 O13 2.129(2) 1_566
Mn1 O5 2.170(2) 1_445
Mn1 O10 2.308(2) .
Mn1 O11 2.467(2) .
Mn2 O8 2.076(2) 1_444
Mn2 O4 2.152(2) 1_445
Mn2 O14 2.196(2) 1_566
Mn2 O20 2.220(2) .
Mn2 O11 2.236(2) .
Mn3 O16 2.072(3) 1_556
Mn3 O1 2.117(2) .
Mn3 O2W 2.139(2) .
Mn3 O19 2.214(2) .
Mn3 O1W 2.215(2) .
Mn3 O10 2.249(2) .
O4 Mn2 2.152(2) 1_665
O5 Mn1 2.170(2) 1_665
O8 Mn2 2.076(2) 1_666
O13 Mn1 2.129(2) 1_544
O14 Mn2 2.196(2) 1_544
O16 Mn3 2.072(3) 1_554
O17 Mn1 2.118(2) 1_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -178.7(3) . .
O2 C1 C2 C3 1.6(5) . .
O1 C1 C2 C7 -0.3(5) . .
O2 C1 C2 C7 180.0(3) . .
C7 C2 C3 C4 3.2(5) . .
C1 C2 C3 C4 -178.5(3) . .
C2 C3 C4 C5 0.9(5) . .
C3 C4 C5 C6 -5.1(5) . .
C3 C4 C5 O3 178.4(3) . .
C4 C5 C6 C7 5.2(5) . .
O3 C5 C6 C7 -178.0(3) . .
C3 C2 C7 C6 -3.0(5) . .
C1 C2 C7 C6 178.6(3) . .
C5 C6 C7 C2 -1.2(6) . .
O3 C8 C9 C10 97.0(3) . .
O3 C8 C9 C14 -85.1(3) . .
C14 C9 C10 C11 -9.7(5) . .
C8 C9 C10 C11 168.3(3) . .
C14 C9 C10 C31 171.1(3) . .
C8 C9 C10 C31 -10.9(5) . .
C9 C10 C11 C12 7.6(5) . .
C31 C10 C11 C12 -173.2(3) . .
C9 C10 C11 C15 -176.6(3) . .
C31 C10 C11 C15 2.6(5) . .
C10 C11 C12 C13 -1.5(5) . .
C15 C11 C12 C13 -177.3(3) . .
C10 C11 C12 C32 179.6(3) . .
C15 C11 C12 C32 3.8(5) . .
C11 C12 C13 C14 -2.5(5) . .
C32 C12 C13 C14 176.4(3) . .
C11 C12 C13 C23 171.3(3) . .
C32 C12 C13 C23 -9.8(5) . .
C12 C13 C14 C9 0.4(5) . .
C23 C13 C14 C9 -173.5(3) . .
C12 C13 C14 C33 -178.8(3) . .
C23 C13 C14 C33 7.3(5) . .
C10 C9 C14 C13 5.7(5) . .
C8 C9 C14 C13 -172.3(3) . .
C10 C9 C14 C33 -175.1(3) . .
C8 C9 C14 C33 6.9(4) . .
C10 C11 C15 O6 -103.2(3) . .
C12 C11 C15 O6 72.6(4) . .
O6 C16 C17 C18 -179.2(3) . .
C21 C16 C17 C18 0.5(5) . .
C16 C17 C18 C19 -0.2(5) . .
C17 C18 C19 C20 -0.1(5) . .
C17 C18 C19 C22 -176.8(3) . .
C18 C19 C20 C21 0.2(5) . .
C22 C19 C20 C21 177.0(3) . .
C19 C20 C21 C16 0.0(5) . .
O6 C16 C21 C20 179.3(3) . .
C17 C16 C21 C20 -0.4(5) . .
C18 C19 C22 O4 -1.6(5) . .
C20 C19 C22 O4 -178.2(3) . .
C18 C19 C22 O5 177.2(3) . .
C20 C19 C22 O5 0.6(4) . .
C12 C13 C23 O9 88.2(4) . .
C14 C13 C23 O9 -97.9(4) . .
C29 C24 C25 C26 1.6(7) . .
O9 C24 C25 C26 -176.3(4) . .
C24 C25 C26 C27 -7.7(7) . .
C25 C26 C27 C28 7.2(6) . .
C25 C26 C27 C30 -175.6(4) . .
C26 C27 C28 C29 -0.8(6) . .
C30 C27 C28 C29 -178.1(4) . .
O9 C24 C29 C28 -177.6(3) . .
C25 C24 C29 C28 4.6(6) . .
C27 C28 C29 C24 -5.1(6) . .
C28 C27 C30 O8 -3.1(5) . .
C26 C27 C30 O8 179.9(4) . .
C28 C27 C30 O7 176.9(4) . .
C26 C27 C30 O7 -0.2(6) . .
O10 C34 C35 C40 4.8(5) . .
O11 C34 C35 C40 -174.7(3) . .
O10 C34 C35 C36 -174.1(3) . .
O11 C34 C35 C36 6.5(5) . .
C40 C35 C36 C37 2.3(5) . .
C34 C35 C36 C37 -178.9(3) . .
C35 C36 C37 C38 -0.2(5) . .
C36 C37 C38 C39 -2.6(5) . .
C36 C37 C38 O12 178.6(3) . .
O12 C38 C39 C40 -178.1(3) . .
C37 C38 C39 C40 3.2(5) . .
C38 C39 C40 C35 -1.2(5) . .
C36 C35 C40 C39 -1.6(5) . .
C34 C35 C40 C39 179.6(3) . .
O12 C41 C42 C47 -108.7(3) . .
O12 C41 C42 C43 71.3(4) . .
C47 C42 C43 C44 4.3(5) . .
C41 C42 C43 C44 -175.6(3) . .
C47 C42 C43 C64 -178.9(3) . .
C41 C42 C43 C64 1.2(5) . .
C42 C43 C44 C45 0.6(5) . .
C64 C43 C44 C45 -176.1(3) . .
C42 C43 C44 C56 -178.3(3) . .
C64 C43 C44 C56 5.1(5) . .
C43 C44 C45 C46 -3.2(5) . .
C56 C44 C45 C46 175.6(3) . .
C43 C44 C45 C66 174.1(3) . .
C56 C44 C45 C66 -7.0(4) . .
C44 C45 C46 C47 1.0(5) . .
C66 C45 C46 C47 -176.0(3) . .
C44 C45 C46 C48 -173.9(3) . .
C66 C45 C46 C48 9.1(5) . .
C43 C42 C47 C46 -6.6(5) . .
C41 C42 C47 C46 173.3(3) . .
C43 C42 C47 C65 175.3(3) . .
C41 C42 C47 C65 -4.8(5) . .
C45 C46 C47 C42 3.9(5) . .
C48 C46 C47 C42 179.0(3) . .
C45 C46 C47 C65 -178.0(3) . .
C48 C46 C47 C65 -2.8(4) . .
C45 C46 C48 O15 86.6(4) . .
C47 C46 C48 O15 -88.4(4) . .
O15 C49 C50 C51 176.3(3) . .
C54 C49 C50 C51 0.0 . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C50 C51 C52 C55 -176.7(3) . .
C51 C52 C53 C54 0.0 . .
C55 C52 C53 C54 176.8(2) . .
C52 C53 C54 C49 0.0 . .
O15 C49 C54 C53 -176.6(2) . .
C50 C49 C54 C53 0.0 . .
C51 C52 C55 O13 -172.7(2) . .
C53 C52 C55 O13 10.5(4) . .
C51 C52 C55 O14 5.2(4) . .
C53 C52 C55 O14 -171.5(3) . .
C45 C44 C56 O18 95.9(3) . .
C43 C44 C56 O18 -85.2(4) . .
O18 C57 C58 C59 177.9(3) . .
C62 C57 C58 C59 -2.8(5) . .
C57 C58 C59 C60 1.0(5) . .
C58 C59 C60 C61 -0.5(5) . .
C58 C59 C60 C63 -176.9(3) . .
C59 C60 C61 C62 1.6(5) . .
C63 C60 C61 C62 178.2(3) . .
O18 C57 C62 C61 -176.7(3) . .
C58 C57 C62 C61 3.9(5) . .
C60 C61 C62 C57 -3.3(5) . .
C59 C60 C63 O17 -173.2(3) . .
C61 C60 C63 O17 10.3(5) . .
C59 C60 C63 O16 6.5(5) . .
C61 C60 C63 O16 -169.9(3) . .
O19 C67 N1 C69 -0.1(6) . .
O19 C67 N1 C68 175.2(4) . .
O20 C70 N2 C72 -177.9(4) . .
O20 C70 N2 C71 -1.8(6) . .
O2 C1 O1 Mn3 15.2(6) . .
C2 C1 O1 Mn3 -164.6(2) . .
O16 Mn3 O1 C1 -76.8(4) 1_556 .
O2W Mn3 O1 C1 161.1(5) . .
O19 Mn3 O1 C1 101.5(4) . .
O1W Mn3 O1 C1 -169.7(4) . .
O10 Mn3 O1 C1 12.6(4) . .
O1 C1 O2 Mn1 7.4(5) . .
C2 C1 O2 Mn1 -172.9(2) . .
O17 Mn1 O2 C1 60.4(3) 1_556 .
O13 Mn1 O2 C1 175.9(3) 1_566 .
O5 Mn1 O2 C1 -135(4) 1_445 .
O10 Mn1 O2 C1 -46.0(3) . .
O11 Mn1 O2 C1 -100.1(3) . .
C6 C5 O3 C8 -179.3(3) . .
C4 C5 O3 C8 -2.6(5) . .
C9 C8 O3 C5 179.6(3) . .
O5 C22 O4 Mn2 -11.4(4) . 1_665
C19 C22 O4 Mn2 167.34(19) . 1_665
O4 C22 O5 Mn1 51.8(4) . 1_665
C19 C22 O5 Mn1 -127.0(2) . 1_665
C17 C16 O6 C15 -12.7(5) . .
C21 C16 O6 C15 167.7(3) . .
C11 C15 O6 C16 -174.9(3) . .
O7 C30 O8 Mn2 -3.2(5) . 1_666
C27 C30 O8 Mn2 176.8(2) . 1_666
C29 C24 O9 C23 3.0(5) . .
C25 C24 O9 C23 -179.2(3) . .
C13 C23 O9 C24 -177.1(3) . .
O11 C34 O10 Mn3 -131.8(4) . .
C35 C34 O10 Mn3 48.8(6) . .
O11 C34 O10 Mn1 7.2(3) . .
C35 C34 O10 Mn1 -172.3(3) . .
O16 Mn3 O10 C34 -174.0(5) 1_556 .
O1 Mn3 O10 C34 90.0(5) . .
O2W Mn3 O10 C34 -85.5(5) . .
O19 Mn3 O10 C34 5.3(5) . .
O1W Mn3 O10 C34 14(2) . .
O16 Mn3 O10 Mn1 48.01(10) 1_556 .
O1 Mn3 O10 Mn1 -47.97(10) . .
O2W Mn3 O10 Mn1 136.52(9) . .
O19 Mn3 O10 Mn1 -132.68(9) . .
O1W Mn3 O10 Mn1 -124(2) . .
O2 Mn1 O10 C34 -104.12(19) . .
O17 Mn1 O10 C34 158.71(19) 1_556 .
O13 Mn1 O10 C34 -13.5(2) 1_566 .
O5 Mn1 O10 C34 74.78(19) 1_445 .
O11 Mn1 O10 C34 -3.91(18) . .
O2 Mn1 O10 Mn3 58.70(9) . .
O17 Mn1 O10 Mn3 -38.47(10) 1_556 .
O13 Mn1 O10 Mn3 149.29(9) 1_566 .
O5 Mn1 O10 Mn3 -122.41(9) 1_445 .
O11 Mn1 O10 Mn3 158.90(13) . .
O10 C34 O11 Mn2 -110.4(5) . .
C35 C34 O11 Mn2 69.1(6) . .
O10 C34 O11 Mn1 -6.7(3) . .
C35 C34 O11 Mn1 172.8(3) . .
O8 Mn2 O11 C34 -54.7(5) 1_444 .
O4 Mn2 O11 C34 45.0(5) 1_445 .
O14 Mn2 O11 C34 142.7(5) 1_566 .
O20 Mn2 O11 C34 -144.1(5) . .
O8 Mn2 O11 Mn1 -156.66(9) 1_444 .
O4 Mn2 O11 Mn1 -56.88(9) 1_445 .
O14 Mn2 O11 Mn1 40.75(13) 1_566 .
O20 Mn2 O11 Mn1 114.02(9) . .
O2 Mn1 O11 C34 89.86(19) . .
O17 Mn1 O11 C34 -38.7(3) 1_556 .
O13 Mn1 O11 C34 177.42(19) 1_566 .
O5 Mn1 O11 C34 -90.79(19) 1_445 .
O10 Mn1 O11 C34 3.86(17) . .
O2 Mn1 O11 Mn2 -114.57(9) . .
O17 Mn1 O11 Mn2 116.86(17) 1_556 .
O13 Mn1 O11 Mn2 -27.00(8) 1_566 .
O5 Mn1 O11 Mn2 64.79(8) 1_445 .
O10 Mn1 O11 Mn2 159.43(12) . .
C39 C38 O12 C41 6.6(5) . .
C37 C38 O12 C41 -174.7(3) . .
C42 C41 O12 C38 174.2(3) . .
O14 C55 O13 Mn1 40.1(18) . 1_544
C52 C55 O13 Mn1 -142.0(14) . 1_544
O13 C55 O14 Mn2 -16.2(4) . 1_544
C52 C55 O14 Mn2 165.9(2) . 1_544
C50 C49 O15 C48 7.6(4) . .
C54 C49 O15 C48 -175.9(3) . .
C46 C48 O15 C49 -150.7(3) . .
O17 C63 O16 Mn3 10.3(6) . 1_554
C60 C63 O16 Mn3 -169.4(3) . 1_554
O16 C63 O17 Mn1 25.1(5) . 1_554
C60 C63 O17 Mn1 -155.1(2) . 1_554
C62 C57 O18 C56 179.2(3) . .
C58 C57 O18 C56 -1.4(4) . .
C44 C56 O18 C57 -176.3(3) . .
N1 C67 O19 Mn3 -97.6(4) . .
O16 Mn3 O19 C67 139(3) 1_556 .
O1 Mn3 O19 C67 22.7(3) . .
O2W Mn3 O19 C67 -149.9(3) . .
O1W Mn3 O19 C67 -62.8(3) . .
O10 Mn3 O19 C67 116.9(3) . .
N2 C70 O20 Mn2 119.1(4) . .
O8 Mn2 O20 C70 109.6(3) 1_444 .
O4 Mn2 O20 C70 -50.1(7) 1_445 .
O14 Mn2 O20 C70 -23.1(3) 1_566 .
O11 Mn2 O20 C70 -150.2(3) . .
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 -0.006 -0.011 0.007 2260 113 ' '
